Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-25530.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 25531. 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 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------------- O_succinyl_L_homoserine_4349 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.9066 -0.1819 -0.5851 O 0.6651 -0.0782 -0.5848 C 2.5104 -1.4965 -0.5728 O 2.6508 0.7918 -0.5621 C -0.1139 1.0107 -0.5551 C 2.783 -2.0258 0.8606 C -1.6237 0.6695 -0.5164 C 3.4857 -3.2898 0.9617 C -2.5424 1.9266 -0.4821 O 3.7484 -3.75 2.0659 O 3.8472 -3.9406 -0.008 C -3.9775 1.7015 -0.4989 N -2.1962 2.7556 0.6855 O -4.7424 2.6604 -0.5347 O -4.4881 0.5902 -0.4898 H 1.8618 -2.2004 -1.1 H 3.4461 -1.4655 -1.1386 H 0.0842 1.6302 -1.4346 H 0.1387 1.5888 0.3383 H 1.8248 -2.1334 1.3769 H 3.369 -1.2812 1.4074 H -1.8627 0.0726 -1.4014 H -1.8212 0.0455 0.3594 H -2.3112 2.5162 -1.3735 H 4.1837 -4.5113 2.1452 H -2.7618 3.6059 0.6582 H -2.4488 2.238 1.5299 H -5.6157 2.551 -0.551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2458 estimate D2E/DX2 ! ! R2 R(1,3) 1.4467 estimate D2E/DX2 ! ! R3 R(1,4) 1.2257 estimate D2E/DX2 ! ! R4 R(2,5) 1.3392 estimate D2E/DX2 ! ! R5 R(3,6) 1.5521 estimate D2E/DX2 ! ! R6 R(3,16) 1.0927 estimate D2E/DX2 ! ! R7 R(3,17) 1.0939 estimate D2E/DX2 ! ! R8 R(5,7) 1.5484 estimate D2E/DX2 ! ! R9 R(5,18) 1.0939 estimate D2E/DX2 ! ! R10 R(5,19) 1.0937 estimate D2E/DX2 ! ! R11 R(6,8) 1.4497 estimate D2E/DX2 ! ! R12 R(6,20) 1.0938 estimate D2E/DX2 ! ! R13 R(6,21) 1.094 estimate D2E/DX2 ! ! R14 R(7,9) 1.5574 estimate D2E/DX2 ! ! R15 R(7,22) 1.0939 estimate D2E/DX2 ! ! R16 R(7,23) 1.0933 estimate D2E/DX2 ! ! R17 R(8,10) 1.2248 estimate D2E/DX2 ! ! R18 R(8,11) 1.2225 estimate D2E/DX2 ! ! R19 R(9,12) 1.4527 estimate D2E/DX2 ! ! R20 R(9,13) 1.4732 estimate D2E/DX2 ! ! R21 R(9,24) 1.0935 estimate D2E/DX2 ! ! R22 R(10,25) 0.8805 estimate D2E/DX2 ! ! R23 R(12,14) 1.2271 estimate D2E/DX2 ! ! R24 R(12,15) 1.223 estimate D2E/DX2 ! ! R25 R(13,26) 1.0216 estimate D2E/DX2 ! ! R26 R(13,27) 1.0221 estimate D2E/DX2 ! ! R27 R(14,28) 0.8803 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.4429 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6092 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.923 estimate D2E/DX2 ! ! A4 A(1,2,5) 130.3431 estimate D2E/DX2 ! ! A5 A(1,3,6) 113.0189 estimate D2E/DX2 ! ! A6 A(1,3,16) 109.4821 estimate D2E/DX2 ! ! A7 A(1,3,17) 109.0782 estimate D2E/DX2 ! ! A8 A(6,3,16) 109.2765 estimate D2E/DX2 ! ! A9 A(6,3,17) 109.7003 estimate D2E/DX2 ! ! A10 A(16,3,17) 106.0469 estimate D2E/DX2 ! ! A11 A(2,5,7) 112.8666 estimate D2E/DX2 ! ! A12 A(2,5,18) 109.7135 estimate D2E/DX2 ! ! A13 A(2,5,19) 108.2736 estimate D2E/DX2 ! ! A14 A(7,5,18) 108.7529 estimate D2E/DX2 ! ! A15 A(7,5,19) 108.7397 estimate D2E/DX2 ! ! A16 A(18,5,19) 108.3971 estimate D2E/DX2 ! ! A17 A(3,6,8) 116.5424 estimate D2E/DX2 ! ! A18 A(3,6,20) 108.3983 estimate D2E/DX2 ! ! A19 A(3,6,21) 108.8784 estimate D2E/DX2 ! ! A20 A(8,6,20) 107.8152 estimate D2E/DX2 ! ! A21 A(8,6,21) 107.3938 estimate D2E/DX2 ! ! A22 A(20,6,21) 107.4749 estimate D2E/DX2 ! ! A23 A(5,7,9) 113.4459 estimate D2E/DX2 ! ! A24 A(5,7,22) 108.244 estimate D2E/DX2 ! ! A25 A(5,7,23) 108.7795 estimate D2E/DX2 ! ! A26 A(9,7,22) 109.2312 estimate D2E/DX2 ! ! A27 A(9,7,23) 109.6625 estimate D2E/DX2 ! ! A28 A(22,7,23) 107.2874 estimate D2E/DX2 ! ! A29 A(6,8,10) 119.6332 estimate D2E/DX2 ! ! A30 A(6,8,11) 123.5154 estimate D2E/DX2 ! ! A31 A(10,8,11) 116.8507 estimate D2E/DX2 ! ! A32 A(7,9,12) 117.2197 estimate D2E/DX2 ! ! A33 A(7,9,13) 109.4536 estimate D2E/DX2 ! ! A34 A(7,9,24) 107.0109 estimate D2E/DX2 ! ! A35 A(12,9,13) 109.1776 estimate D2E/DX2 ! ! A36 A(12,9,24) 106.4387 estimate D2E/DX2 ! ! A37 A(13,9,24) 107.0368 estimate D2E/DX2 ! ! A38 A(8,10,25) 120.8031 estimate D2E/DX2 ! ! A39 A(9,12,14) 119.6706 estimate D2E/DX2 ! ! A40 A(9,12,15) 123.5819 estimate D2E/DX2 ! ! A41 A(14,12,15) 116.745 estimate D2E/DX2 ! ! A42 A(9,13,26) 108.4862 estimate D2E/DX2 ! ! A43 A(9,13,27) 108.1625 estimate D2E/DX2 ! ! A44 A(26,13,27) 107.8629 estimate D2E/DX2 ! ! A45 A(12,14,28) 121.4538 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 177.7771 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -0.3705 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -90.7841 estimate D2E/DX2 ! ! D4 D(2,1,3,16) 31.2736 estimate D2E/DX2 ! ! D5 D(2,1,3,17) 146.9066 estimate D2E/DX2 ! ! D6 D(4,1,3,6) 87.4499 estimate D2E/DX2 ! ! D7 D(4,1,3,16) -150.4924 estimate D2E/DX2 ! ! D8 D(4,1,3,17) -34.8594 estimate D2E/DX2 ! ! D9 D(1,2,5,7) -177.9199 estimate D2E/DX2 ! ! D10 D(1,2,5,18) 60.631 estimate D2E/DX2 ! ! D11 D(1,2,5,19) -57.4925 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -175.1653 estimate D2E/DX2 ! ! D13 D(1,3,6,20) 63.0612 estimate D2E/DX2 ! ! D14 D(1,3,6,21) -53.5669 estimate D2E/DX2 ! ! D15 D(16,3,6,8) 62.6617 estimate D2E/DX2 ! ! D16 D(16,3,6,20) -59.1117 estimate D2E/DX2 ! ! D17 D(16,3,6,21) -175.7399 estimate D2E/DX2 ! ! D18 D(17,3,6,8) -53.2045 estimate D2E/DX2 ! ! D19 D(17,3,6,20) -174.978 estimate D2E/DX2 ! ! D20 D(17,3,6,21) 68.3939 estimate D2E/DX2 ! ! D21 D(2,5,7,9) -179.9792 estimate D2E/DX2 ! ! D22 D(2,5,7,22) -58.581 estimate D2E/DX2 ! ! D23 D(2,5,7,23) 57.6871 estimate D2E/DX2 ! ! D24 D(18,5,7,9) -57.9879 estimate D2E/DX2 ! ! D25 D(18,5,7,22) 63.4104 estimate D2E/DX2 ! ! D26 D(18,5,7,23) 179.6784 estimate D2E/DX2 ! ! D27 D(19,5,7,9) 59.8605 estimate D2E/DX2 ! ! D28 D(19,5,7,22) -178.7412 estimate D2E/DX2 ! ! D29 D(19,5,7,23) -62.4732 estimate D2E/DX2 ! ! D30 D(3,6,8,10) 178.8963 estimate D2E/DX2 ! ! D31 D(3,6,8,11) -0.7958 estimate D2E/DX2 ! ! D32 D(20,6,8,10) -59.0242 estimate D2E/DX2 ! ! D33 D(20,6,8,11) 121.2837 estimate D2E/DX2 ! ! D34 D(21,6,8,10) 56.5193 estimate D2E/DX2 ! ! D35 D(21,6,8,11) -123.1728 estimate D2E/DX2 ! ! D36 D(5,7,9,12) 177.5914 estimate D2E/DX2 ! ! D37 D(5,7,9,13) -57.4175 estimate D2E/DX2 ! ! D38 D(5,7,9,24) 58.2406 estimate D2E/DX2 ! ! D39 D(22,7,9,12) 56.7478 estimate D2E/DX2 ! ! D40 D(22,7,9,13) -178.2611 estimate D2E/DX2 ! ! D41 D(22,7,9,24) -62.603 estimate D2E/DX2 ! ! D42 D(23,7,9,12) -60.5659 estimate D2E/DX2 ! ! D43 D(23,7,9,13) 64.4251 estimate D2E/DX2 ! ! D44 D(23,7,9,24) -179.9167 estimate D2E/DX2 ! ! D45 D(6,8,10,25) -179.2086 estimate D2E/DX2 ! ! D46 D(11,8,10,25) 0.5037 estimate D2E/DX2 ! ! D47 D(7,9,12,14) -176.6932 estimate D2E/DX2 ! ! D48 D(7,9,12,15) 2.712 estimate D2E/DX2 ! ! D49 D(13,9,12,14) 58.1779 estimate D2E/DX2 ! ! D50 D(13,9,12,15) -122.4169 estimate D2E/DX2 ! ! D51 D(24,9,12,14) -57.0386 estimate D2E/DX2 ! ! D52 D(24,9,12,15) 122.3666 estimate D2E/DX2 ! ! D53 D(7,9,13,26) 176.1493 estimate D2E/DX2 ! ! D54 D(7,9,13,27) -67.1026 estimate D2E/DX2 ! ! D55 D(12,9,13,26) -54.3234 estimate D2E/DX2 ! ! D56 D(12,9,13,27) 62.4246 estimate D2E/DX2 ! ! D57 D(24,9,13,26) 60.5078 estimate D2E/DX2 ! ! D58 D(24,9,13,27) 177.2558 estimate D2E/DX2 ! ! D59 D(9,12,14,28) 179.5889 estimate D2E/DX2 ! ! D60 D(15,12,14,28) 0.1438 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 142 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.245823 0.000000 3 C 1.446685 2.327413 0.000000 4 O 1.225746 2.168045 2.292628 0.000000 5 C 2.346405 1.339189 3.629506 2.773361 0.000000 6 C 2.501618 3.219911 1.552129 3.159181 4.429060 7 C 3.632165 2.408805 4.667496 4.276493 1.548358 8 C 3.813816 4.545528 2.553786 4.436044 5.809656 9 C 4.924427 3.783890 6.103821 5.316342 2.596500 10 O 4.811587 5.478601 3.684243 5.360882 6.667178 11 O 4.269285 5.037518 2.842474 4.912638 6.364354 12 C 6.178775 4.972770 7.233638 6.690733 3.925273 13 N 5.203489 4.222691 6.466510 5.376470 2.986593 14 O 7.231211 6.061641 8.359688 7.625734 4.913750 15 O 6.441848 5.197235 7.303438 7.142112 4.394850 16 H 2.083620 2.490232 1.092747 3.140879 3.809392 17 H 2.079435 3.156779 1.093904 2.461759 4.375573 18 H 2.706751 1.994551 4.050358 2.837535 1.093867 19 H 2.667118 1.976891 3.996766 2.785063 1.093696 20 H 2.768481 3.068716 2.162642 3.605384 4.168519 21 H 2.705020 3.567512 2.169041 2.948232 4.608124 22 H 3.865066 2.660705 4.719392 4.646865 2.157442 23 H 3.852309 2.662424 4.691430 4.626544 2.163977 24 H 5.068644 4.026328 6.323821 5.315390 2.786474 25 H 5.602091 6.283774 4.390498 6.148343 7.500231 26 H 6.138989 5.182787 7.439485 6.221296 3.901094 27 H 5.412823 4.419628 6.554502 5.698586 3.362328 28 H 8.003431 6.808986 9.078339 8.451623 5.713348 6 7 8 9 10 6 C 0.000000 7 C 5.346006 0.000000 8 C 1.449726 6.630747 0.000000 9 C 6.766402 1.557397 8.101443 0.000000 10 O 2.314651 7.420223 1.224766 8.848178 0.000000 11 O 2.356575 7.172325 1.222514 8.687681 2.084982 12 C 7.838709 2.570157 9.096471 1.452744 9.797274 13 N 6.905424 2.474699 8.301032 1.473223 8.920011 14 O 8.974351 3.700042 10.263806 2.319748 10.952170 15 O 7.844484 2.865621 8.985696 2.360460 9.654474 16 H 2.173257 4.552541 2.841558 6.067199 3.997930 17 H 2.179550 5.536084 2.782247 6.913716 3.947043 18 H 5.090953 2.164014 6.443513 2.809651 7.390968 19 H 4.508930 2.163719 5.949099 2.824086 6.672130 20 H 1.093751 4.830423 2.065972 6.245952 2.605447 21 H 1.093991 5.695023 2.060762 6.986046 2.583126 22 H 5.576958 1.093908 6.745025 2.178169 7.623574 23 H 5.073474 1.093347 6.296839 2.183298 6.952583 24 H 7.181354 2.148855 8.530348 1.093470 9.370885 25 H 3.128876 8.225004 1.838461 9.674176 0.880541 26 H 7.905809 3.361161 9.309890 2.041683 9.923386 27 H 6.782307 2.707088 8.130050 2.038106 8.634161 28 H 9.668396 4.413310 10.919647 3.136845 11.586075 11 12 13 14 15 11 O 0.000000 12 C 9.659203 0.000000 13 N 9.046697 2.384735 0.000000 14 O 10.845821 1.227128 2.825082 0.000000 15 O 9.499342 1.223022 3.364980 2.086244 0.000000 16 H 2.857022 7.048657 6.649610 8.219635 6.962831 17 H 2.750501 8.096230 7.278776 9.189085 8.221823 18 H 6.872348 4.168696 3.310827 5.016692 4.783323 19 H 6.666870 4.201989 2.633197 5.073026 4.805229 20 H 3.045328 7.203594 6.367794 8.352416 7.124273 21 H 3.050318 8.154848 6.912911 9.225116 8.296718 22 H 7.116902 2.817836 3.415386 3.967436 2.826951 23 H 6.939361 2.851078 2.755287 4.021259 2.851350 24 H 9.026669 2.050663 2.076058 2.575871 3.037976 25 H 2.252821 10.592230 9.779657 11.759694 10.400415 26 H 10.053475 2.538414 1.021596 2.497951 3.659571 27 H 8.954320 2.596302 1.022119 3.114738 3.309558 28 H 11.488350 1.846094 3.641946 0.880277 2.262734 16 17 18 19 20 16 H 0.000000 17 H 1.746876 0.000000 18 H 4.236191 4.579667 0.000000 19 H 4.404068 4.738025 1.774221 0.000000 20 H 2.478082 3.066341 5.009881 4.216206 0.000000 21 H 3.066535 2.553826 5.229065 4.451372 1.764009 22 H 4.373702 5.533369 2.493520 3.054672 5.116937 23 H 4.553944 5.680808 3.059454 2.494680 4.367634 24 H 6.303574 7.003971 2.554735 3.129271 6.803674 25 H 4.611161 4.539195 8.206028 7.539107 3.436437 26 H 7.627717 8.214963 4.047582 3.547383 7.381937 27 H 6.722874 7.455646 3.946362 2.921734 6.115244 28 H 8.876385 9.929439 5.841017 5.901678 9.001191 21 22 23 24 25 21 H 0.000000 22 H 6.090387 0.000000 23 H 5.458627 1.761497 0.000000 24 H 7.376878 2.484575 3.057352 0.000000 25 H 3.411983 8.375528 7.746763 10.195623 0.000000 26 H 7.876024 4.187427 3.694653 2.349104 10.786106 27 H 6.800483 3.691204 2.563398 2.919942 9.482705 28 H 9.962225 4.577189 4.637304 3.405501 12.376341 26 27 28 26 H 0.000000 27 H 1.651963 0.000000 28 H 3.274099 3.802285 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439985 1.177132 -0.373154 2 8 0 0.362496 0.556099 -0.446721 3 6 0 2.671326 0.510379 -0.736665 4 8 0 1.510213 2.332704 0.029555 5 6 0 -0.881791 0.938545 -0.132219 6 6 0 3.358752 -0.191971 0.464690 7 6 0 -1.926718 -0.185461 -0.337518 8 6 0 4.653474 -0.792340 0.209821 9 6 0 -3.379114 0.245134 0.023898 10 8 0 5.255602 -1.343705 1.122779 11 8 0 5.200083 -0.779369 -0.883609 12 6 0 -4.434021 -0.730632 -0.189446 13 7 0 -3.420804 0.704831 1.422943 14 8 0 -5.601820 -0.418798 0.022331 15 8 0 -4.231806 -1.869622 -0.586425 16 1 0 2.469871 -0.226339 -1.518176 17 1 0 3.356174 1.240135 -1.178327 18 1 0 -1.168080 1.800472 -0.741862 19 1 0 -0.892401 1.240444 0.918930 20 1 0 2.692393 -0.977267 0.832884 21 1 0 3.488366 0.534329 1.272467 22 1 0 -1.893456 -0.496690 -1.385691 23 1 0 -1.637857 -1.049318 0.267229 24 1 0 -3.622918 1.106659 -0.603804 25 1 0 6.047474 -1.704305 0.987654 26 1 0 -4.363287 1.043482 1.624683 27 1 0 -3.240285 -0.098985 2.027940 28 1 0 -6.259873 -0.989613 -0.104251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4118083 0.1649861 0.1569554 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 985.1285425386 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.699972348 A.U. after 15 cycles Convg = 0.5173D-08 -V/T = 2.0066 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21095 -19.19993 -19.19831 -19.11969 -19.10860 Alpha occ. eigenvalues -- -19.10618 -14.33805 -10.31662 -10.31044 -10.30176 Alpha occ. eigenvalues -- -10.24708 -10.24260 -10.20910 -10.20263 -10.19236 Alpha occ. eigenvalues -- -1.17755 -1.16645 -1.15180 -1.00988 -1.00150 Alpha occ. eigenvalues -- -0.99900 -0.91567 -0.82244 -0.79730 -0.76051 Alpha occ. eigenvalues -- -0.73740 -0.70716 -0.65601 -0.62725 -0.57880 Alpha occ. eigenvalues -- -0.53569 -0.52839 -0.51832 -0.50456 -0.50275 Alpha occ. eigenvalues -- -0.49465 -0.48513 -0.47972 -0.47348 -0.46642 Alpha occ. eigenvalues -- -0.44487 -0.43057 -0.41525 -0.39773 -0.39402 Alpha occ. eigenvalues -- -0.38211 -0.37001 -0.36452 -0.36180 -0.34783 Alpha occ. eigenvalues -- -0.32620 -0.31604 -0.30400 -0.29099 -0.28320 Alpha occ. eigenvalues -- -0.25501 -0.24866 -0.24512 Alpha virt. eigenvalues -- 0.00774 0.01975 0.02615 0.06754 0.08795 Alpha virt. eigenvalues -- 0.09345 0.10312 0.10641 0.12604 0.13808 Alpha virt. eigenvalues -- 0.14513 0.15230 0.15861 0.16274 0.17251 Alpha virt. eigenvalues -- 0.19005 0.19673 0.21731 0.22142 0.23595 Alpha virt. eigenvalues -- 0.24614 0.27275 0.29216 0.30964 0.31588 Alpha virt. eigenvalues -- 0.35591 0.37227 0.40369 0.42200 0.43739 Alpha virt. eigenvalues -- 0.50316 0.52519 0.53293 0.53573 0.53941 Alpha virt. eigenvalues -- 0.55168 0.55963 0.56322 0.59438 0.60071 Alpha virt. eigenvalues -- 0.60705 0.62623 0.62975 0.64085 0.65547 Alpha virt. eigenvalues -- 0.65765 0.66164 0.67661 0.69515 0.70358 Alpha virt. eigenvalues -- 0.71121 0.73068 0.76131 0.77870 0.78541 Alpha virt. eigenvalues -- 0.81126 0.81965 0.84315 0.84824 0.85637 Alpha virt. eigenvalues -- 0.85907 0.86275 0.87090 0.88384 0.89250 Alpha virt. eigenvalues -- 0.89386 0.91545 0.92017 0.92494 0.93717 Alpha virt. eigenvalues -- 0.93816 0.94173 0.95119 0.96256 0.96711 Alpha virt. eigenvalues -- 0.97177 0.98502 0.99433 1.00691 1.01856 Alpha virt. eigenvalues -- 1.03008 1.08680 1.09437 1.10582 1.12310 Alpha virt. eigenvalues -- 1.12843 1.14729 1.17773 1.19979 1.26292 Alpha virt. eigenvalues -- 1.27209 1.28142 1.30710 1.34317 1.38255 Alpha virt. eigenvalues -- 1.39574 1.40959 1.41487 1.44428 1.49061 Alpha virt. eigenvalues -- 1.50690 1.51085 1.53650 1.55329 1.58323 Alpha virt. eigenvalues -- 1.63731 1.64985 1.66073 1.67829 1.68522 Alpha virt. eigenvalues -- 1.69219 1.71491 1.74507 1.78320 1.79046 Alpha virt. eigenvalues -- 1.79258 1.81340 1.82003 1.83488 1.83974 Alpha virt. eigenvalues -- 1.85327 1.86412 1.87142 1.87591 1.89924 Alpha virt. eigenvalues -- 1.90797 1.94089 1.94868 1.96389 1.97974 Alpha virt. eigenvalues -- 1.99030 2.01212 2.01915 2.04348 2.06706 Alpha virt. eigenvalues -- 2.08362 2.08420 2.11097 2.13405 2.14534 Alpha virt. eigenvalues -- 2.15082 2.18442 2.20443 2.22264 2.23861 Alpha virt. eigenvalues -- 2.24923 2.29997 2.30620 2.33843 2.34968 Alpha virt. eigenvalues -- 2.38351 2.41751 2.45460 2.49441 2.50443 Alpha virt. eigenvalues -- 2.56458 2.57394 2.59345 2.63307 2.65957 Alpha virt. eigenvalues -- 2.67491 2.68888 2.69439 2.72110 2.76098 Alpha virt. eigenvalues -- 2.79413 2.86359 2.88837 2.92999 2.93786 Alpha virt. eigenvalues -- 2.94307 2.98045 3.05609 3.07081 3.10460 Alpha virt. eigenvalues -- 3.19528 3.20124 3.37135 3.78645 3.90124 Alpha virt. eigenvalues -- 3.91581 4.06384 4.12964 4.14759 4.16631 Alpha virt. eigenvalues -- 4.20613 4.32710 4.35510 4.36552 4.43676 Alpha virt. eigenvalues -- 4.48725 4.64615 4.66152 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.558394 2 O -0.361458 3 C -0.313941 4 O -0.506204 5 C -0.038574 6 C -0.373400 7 C -0.282231 8 C 0.540911 9 C -0.071015 10 O -0.477253 11 O -0.503196 12 C 0.530383 13 N -0.707738 14 O -0.484282 15 O -0.502518 16 H 0.161835 17 H 0.196461 18 H 0.146349 19 H 0.173469 20 H 0.180282 21 H 0.195251 22 H 0.165142 23 H 0.154376 24 H 0.165871 25 H 0.415751 26 H 0.315081 27 H 0.304021 28 H 0.418230 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.558394 2 O -0.361458 3 C 0.044356 4 O -0.506204 5 C 0.281244 6 C 0.002134 7 C 0.037286 8 C 0.540911 9 C 0.094856 10 O -0.061501 11 O -0.503196 12 C 0.530383 13 N -0.088635 14 O -0.066052 15 O -0.502518 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6458.1901 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7864 Y= -1.8360 Z= 2.3561 Tot= 4.8227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.146391271 RMS 0.027975936 Step number 1 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00723 0.01391 Eigenvalues --- 0.01431 0.01471 0.01973 0.02012 0.02081 Eigenvalues --- 0.02496 0.03381 0.03731 0.03925 0.03979 Eigenvalues --- 0.04010 0.04067 0.04204 0.04575 0.04741 Eigenvalues --- 0.04926 0.05179 0.05436 0.05473 0.05914 Eigenvalues --- 0.07056 0.08372 0.09720 0.10184 0.11916 Eigenvalues --- 0.12246 0.13003 0.13301 0.14096 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18003 0.19186 Eigenvalues --- 0.21929 0.21955 0.22062 0.22104 0.24994 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.27032 0.27471 0.27791 0.34356 Eigenvalues --- 0.34365 0.34365 0.34370 0.34383 0.34389 Eigenvalues --- 0.34415 0.34429 0.34497 0.35357 0.37888 Eigenvalues --- 0.38281 0.38682 0.44002 0.44084 0.57387 Eigenvalues --- 0.76783 0.76871 0.84799 0.92294 0.92882 Eigenvalues --- 0.93302 0.94057 0.942781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=8.017D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.452D-01. Angle between NR and scaled steps= 35.86 degrees. Angle between quadratic step and forces= 16.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03064433 RMS(Int)= 0.00055989 Iteration 2 RMS(Cart)= 0.00135010 RMS(Int)= 0.00003046 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35427 0.09767 0.00000 0.07552 0.07552 2.42979 R2 2.73384 0.04523 0.00000 0.05436 0.05436 2.78819 R3 2.31633 0.01091 0.00000 0.00794 0.00794 2.32427 R4 2.53070 0.06469 0.00000 0.06348 0.06348 2.59418 R5 2.93310 -0.00970 0.00000 -0.01348 -0.01348 2.91962 R6 2.06499 0.00351 0.00000 0.00444 0.00444 2.06943 R7 2.06718 -0.00225 0.00000 -0.00285 -0.00285 2.06433 R8 2.92597 -0.01082 0.00000 -0.01496 -0.01496 2.91101 R9 2.06711 0.00416 0.00000 0.00528 0.00528 2.07239 R10 2.06679 0.00222 0.00000 0.00282 0.00282 2.06960 R11 2.73958 0.03685 0.00000 0.04450 0.04450 2.78409 R12 2.06689 0.00391 0.00000 0.00496 0.00496 2.07185 R13 2.06734 0.00343 0.00000 0.00435 0.00435 2.07169 R14 2.94305 -0.01731 0.00000 -0.02419 -0.02419 2.91886 R15 2.06719 0.00104 0.00000 0.00132 0.00132 2.06851 R16 2.06613 0.00228 0.00000 0.00289 0.00289 2.06902 R17 2.31447 0.14639 0.00000 0.10622 0.10622 2.42069 R18 2.31022 0.02284 0.00000 0.01645 0.01645 2.32667 R19 2.74529 0.04068 0.00000 0.04936 0.04936 2.79465 R20 2.78399 0.00981 0.00000 0.01228 0.01228 2.79626 R21 2.06636 0.00578 0.00000 0.00732 0.00732 2.07368 R22 1.66398 0.11569 0.00000 0.09537 0.09537 1.75935 R23 2.31894 0.14327 0.00000 0.10472 0.10472 2.42365 R24 2.31118 0.02301 0.00000 0.01660 0.01660 2.32778 R25 1.93054 -0.00259 0.00000 -0.00292 -0.00292 1.92761 R26 1.93153 -0.00152 0.00000 -0.00172 -0.00172 1.92981 R27 1.66348 0.11613 0.00000 0.09566 0.09566 1.75915 A1 2.08467 -0.02555 0.00000 -0.03675 -0.03675 2.04793 A2 2.13993 0.00458 0.00000 0.00659 0.00659 2.14652 A3 2.05814 0.02097 0.00000 0.03017 0.03017 2.08831 A4 2.27492 -0.03717 0.00000 -0.05347 -0.05347 2.22145 A5 1.97255 -0.00715 0.00000 -0.01099 -0.01100 1.96155 A6 1.91082 0.00628 0.00000 0.01076 0.01074 1.92157 A7 1.90377 0.00047 0.00000 0.00007 0.00004 1.90382 A8 1.90723 -0.00133 0.00000 -0.00276 -0.00273 1.90451 A9 1.91463 0.00181 0.00000 0.00224 0.00223 1.91686 A10 1.85087 0.00042 0.00000 0.00152 0.00151 1.85237 A11 1.96989 -0.02305 0.00000 -0.03448 -0.03442 1.93548 A12 1.91486 0.00630 0.00000 0.00888 0.00888 1.92374 A13 1.88973 0.01004 0.00000 0.01597 0.01601 1.90574 A14 1.89810 0.00712 0.00000 0.01055 0.01055 1.90865 A15 1.89787 0.00573 0.00000 0.00868 0.00875 1.90661 A16 1.89189 -0.00575 0.00000 -0.00902 -0.00912 1.88277 A17 2.03405 -0.01668 0.00000 -0.02492 -0.02488 2.00917 A18 1.89191 0.00635 0.00000 0.00986 0.00988 1.90179 A19 1.90029 0.00370 0.00000 0.00523 0.00526 1.90554 A20 1.88173 0.00498 0.00000 0.00745 0.00748 1.88921 A21 1.87438 0.00693 0.00000 0.01074 0.01074 1.88512 A22 1.87579 -0.00482 0.00000 -0.00772 -0.00778 1.86802 A23 1.98000 -0.01147 0.00000 -0.01724 -0.01722 1.96278 A24 1.88921 0.00519 0.00000 0.00835 0.00833 1.89755 A25 1.89856 0.00483 0.00000 0.00768 0.00766 1.90622 A26 1.90644 0.00214 0.00000 0.00270 0.00273 1.90917 A27 1.91397 0.00258 0.00000 0.00344 0.00347 1.91744 A28 1.87252 -0.00287 0.00000 -0.00431 -0.00435 1.86817 A29 2.08799 -0.03663 0.00000 -0.05268 -0.05268 2.03531 A30 2.15575 -0.00744 0.00000 -0.01070 -0.01070 2.14505 A31 2.03943 0.04407 0.00000 0.06339 0.06339 2.10282 A32 2.04587 -0.01846 0.00000 -0.02969 -0.02968 2.01619 A33 1.91032 0.00332 0.00000 0.00507 0.00518 1.91550 A34 1.86769 0.00497 0.00000 0.00762 0.00762 1.87532 A35 1.90551 0.01205 0.00000 0.01929 0.01930 1.92481 A36 1.85771 0.00390 0.00000 0.00659 0.00657 1.86428 A37 1.86815 -0.00533 0.00000 -0.00805 -0.00813 1.86002 A38 2.10841 -0.03257 0.00000 -0.05382 -0.05382 2.05460 A39 2.08865 -0.03823 0.00000 -0.05498 -0.05498 2.03367 A40 2.15691 -0.00561 0.00000 -0.00807 -0.00807 2.14884 A41 2.03759 0.04385 0.00000 0.06308 0.06308 2.10066 A42 1.89344 0.00540 0.00000 0.00894 0.00892 1.90237 A43 1.88779 0.00296 0.00000 0.00489 0.00488 1.89267 A44 1.88256 -0.00373 0.00000 -0.00615 -0.00618 1.87639 A45 2.11977 -0.03326 0.00000 -0.05496 -0.05496 2.06481 D1 3.10280 0.00021 0.00000 0.00038 0.00039 3.10318 D2 -0.00647 -0.00028 0.00000 -0.00052 -0.00052 -0.00699 D3 -1.58448 -0.00044 0.00000 -0.00129 -0.00127 -1.58575 D4 0.54583 -0.00249 0.00000 -0.00456 -0.00459 0.54124 D5 2.56400 0.00175 0.00000 0.00324 0.00325 2.56725 D6 1.52629 -0.00023 0.00000 -0.00079 -0.00077 1.52552 D7 -2.62659 -0.00228 0.00000 -0.00407 -0.00409 -2.63068 D8 -0.60841 0.00196 0.00000 0.00374 0.00374 -0.60467 D9 -3.10529 -0.00069 0.00000 -0.00158 -0.00152 -3.10681 D10 1.05821 0.00133 0.00000 0.00196 0.00201 1.06022 D11 -1.00343 -0.00117 0.00000 -0.00151 -0.00161 -1.00505 D12 -3.05721 0.00152 0.00000 0.00300 0.00299 -3.05422 D13 1.10063 0.00160 0.00000 0.00281 0.00284 1.10346 D14 -0.93492 0.00183 0.00000 0.00373 0.00373 -0.93119 D15 1.09365 -0.00071 0.00000 -0.00132 -0.00135 1.09231 D16 -1.03169 -0.00063 0.00000 -0.00151 -0.00150 -1.03320 D17 -3.06724 -0.00041 0.00000 -0.00060 -0.00061 -3.06785 D18 -0.92859 -0.00148 0.00000 -0.00285 -0.00286 -0.93145 D19 -3.05394 -0.00140 0.00000 -0.00304 -0.00302 -3.05696 D20 1.19370 -0.00117 0.00000 -0.00212 -0.00212 1.19158 D21 -3.14123 0.00144 0.00000 0.00286 0.00286 -3.13837 D22 -1.02243 0.00038 0.00000 0.00099 0.00097 -1.02146 D23 1.00683 0.00237 0.00000 0.00452 0.00454 1.01137 D24 -1.01208 -0.00079 0.00000 -0.00125 -0.00126 -1.01334 D25 1.10672 -0.00186 0.00000 -0.00312 -0.00316 1.10356 D26 3.13598 0.00014 0.00000 0.00041 0.00042 3.13640 D27 1.04476 -0.00043 0.00000 -0.00121 -0.00119 1.04357 D28 -3.11962 -0.00150 0.00000 -0.00308 -0.00309 -3.12271 D29 -1.09036 0.00050 0.00000 0.00045 0.00049 -1.08987 D30 3.12233 -0.00042 0.00000 -0.00071 -0.00073 3.12160 D31 -0.01389 -0.00067 0.00000 -0.00123 -0.00124 -0.01513 D32 -1.03017 0.00031 0.00000 0.00089 0.00087 -1.02930 D33 2.11680 0.00006 0.00000 0.00037 0.00035 2.11715 D34 0.98645 0.00071 0.00000 0.00107 0.00111 0.98755 D35 -2.14977 0.00046 0.00000 0.00056 0.00059 -2.14918 D36 3.09955 -0.00278 0.00000 -0.00445 -0.00445 3.09510 D37 -1.00213 0.00210 0.00000 0.00301 0.00302 -0.99911 D38 1.01649 0.00020 0.00000 0.00023 0.00023 1.01672 D39 0.99044 -0.00331 0.00000 -0.00557 -0.00558 0.98486 D40 -3.11124 0.00157 0.00000 0.00189 0.00189 -3.10935 D41 -1.09263 -0.00033 0.00000 -0.00089 -0.00089 -1.09352 D42 -1.05707 -0.00257 0.00000 -0.00392 -0.00392 -1.06100 D43 1.12443 0.00231 0.00000 0.00354 0.00355 1.12798 D44 -3.14014 0.00041 0.00000 0.00076 0.00077 -3.13937 D45 -3.12778 -0.00023 0.00000 -0.00052 -0.00052 -3.12830 D46 0.00879 -0.00013 0.00000 -0.00024 -0.00023 0.00856 D47 -3.08388 0.00021 0.00000 -0.00012 -0.00016 -3.08404 D48 0.04733 0.00218 0.00000 0.00408 0.00401 0.05134 D49 1.01540 -0.00035 0.00000 -0.00055 -0.00043 1.01496 D50 -2.13658 0.00162 0.00000 0.00365 0.00374 -2.13284 D51 -0.99551 -0.00208 0.00000 -0.00405 -0.00408 -0.99959 D52 2.13570 -0.00011 0.00000 0.00015 0.00009 2.13579 D53 3.07439 0.00552 0.00000 0.00877 0.00873 3.08312 D54 -1.17116 0.00559 0.00000 0.00892 0.00890 -1.16226 D55 -0.94812 -0.00693 0.00000 -0.01154 -0.01151 -0.95964 D56 1.08952 -0.00685 0.00000 -0.01139 -0.01134 1.07817 D57 1.05606 0.00085 0.00000 0.00155 0.00154 1.05759 D58 3.09370 0.00093 0.00000 0.00171 0.00171 3.09541 D59 3.13442 0.00118 0.00000 0.00258 0.00263 3.13705 D60 0.00251 -0.00040 0.00000 -0.00097 -0.00102 0.00149 Item Value Threshold Converged? Maximum Force 0.146391 0.002500 NO RMS Force 0.027976 0.001667 NO Maximum Displacement 0.119239 0.010000 NO RMS Displacement 0.029995 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.285789 0.000000 3 C 1.475449 2.360642 0.000000 4 O 1.229950 2.210896 2.342072 0.000000 5 C 2.382445 1.372779 3.685567 2.787601 0.000000 6 C 2.510078 3.231086 1.544998 3.191672 4.464482 7 C 3.654602 2.401227 4.703549 4.280817 1.540441 8 C 3.838239 4.568608 2.547534 4.488648 5.863327 9 C 4.928548 3.769455 6.125526 5.298625 2.564505 10 O 4.852313 5.513083 3.711865 5.424143 6.724544 11 O 4.279417 5.043422 2.821679 4.953242 6.402136 12 C 6.191921 4.955577 7.254641 6.689929 3.908644 13 N 5.208096 4.221929 6.493066 5.355541 2.958727 14 O 7.267921 6.076994 8.414688 7.635950 4.912937 15 O 6.430755 5.147627 7.291992 7.121749 4.364945 16 H 2.118162 2.512604 1.095097 3.189150 3.868723 17 H 2.103343 3.197092 1.092396 2.520181 4.433502 18 H 2.735133 2.031738 4.103114 2.843143 1.096659 19 H 2.700029 2.018012 4.054294 2.795470 1.095186 20 H 2.780189 3.069535 2.165645 3.630847 4.199235 21 H 2.708098 3.588504 2.168360 2.976980 4.641880 22 H 3.889571 2.646155 4.753702 4.656061 2.157208 23 H 3.878009 2.649639 4.727109 4.636968 2.163809 24 H 5.075096 4.023094 6.350584 5.297714 2.759755 25 H 5.680128 6.356082 4.446037 6.251406 7.600036 26 H 6.143238 5.184124 7.466283 6.198744 3.873859 27 H 5.416428 4.413404 6.578508 5.676883 3.336685 28 H 8.074677 6.852924 9.161516 8.502435 5.749839 6 7 8 9 10 6 C 0.000000 7 C 5.365060 0.000000 8 C 1.473276 6.666063 0.000000 9 C 6.771505 1.544595 8.124692 0.000000 10 O 2.345707 7.458629 1.280974 8.871002 0.000000 11 O 2.378471 7.191087 1.231221 8.693237 2.181034 12 C 7.843820 2.557535 9.114612 1.478864 9.814350 13 N 6.915489 2.473869 8.333965 1.479720 8.942023 14 O 9.015356 3.719656 10.323257 2.350697 11.009336 15 O 7.818272 2.841198 8.968353 2.386433 9.638063 16 H 2.166712 4.593010 2.824032 6.093816 4.023896 17 H 2.173777 5.573409 2.766911 6.937242 3.976644 18 H 5.122339 2.166915 6.491721 2.786678 7.449753 19 H 4.549629 2.164326 6.011874 2.797985 6.728834 20 H 1.096373 4.847884 2.093784 6.250098 2.623052 21 H 1.096292 5.713777 2.090718 6.990908 2.603220 22 H 5.594700 1.094609 6.774663 2.169434 7.665472 23 H 5.094755 1.094876 6.335506 2.175692 6.987248 24 H 7.191053 2.146240 8.556850 1.097342 9.402789 25 H 3.197052 8.304487 1.901875 9.740327 0.931007 26 H 7.914506 3.359953 9.341525 2.052502 9.942573 27 H 6.790355 2.708733 8.162942 2.046585 8.649465 28 H 9.736682 4.461505 11.002444 3.205709 11.665376 11 12 13 14 15 11 O 0.000000 12 C 9.657522 0.000000 13 N 9.064424 2.427719 0.000000 14 O 10.886802 1.282542 2.852927 0.000000 15 O 9.462161 1.231807 3.408598 2.181566 0.000000 16 H 2.820566 7.067782 6.681256 8.279621 6.947866 17 H 2.718404 8.120588 7.305967 9.244466 8.213009 18 H 6.902863 4.164502 3.288052 5.016658 4.768901 19 H 6.714850 4.197934 2.601499 5.073957 4.790622 20 H 3.073786 7.205515 6.376193 8.393641 7.096363 21 H 3.080487 8.165323 6.920994 9.264734 8.277513 22 H 7.128719 2.792961 3.417391 3.985730 2.785260 23 H 6.964301 2.832228 2.758785 4.045296 2.815170 24 H 9.033295 2.080896 2.078445 2.594033 3.070166 25 H 2.350577 10.649506 9.849438 11.860147 10.420521 26 H 10.070014 2.592694 1.020049 2.520935 3.719614 27 H 8.975228 2.636836 1.021211 3.152645 3.356702 28 H 11.551348 1.908853 3.716297 0.930900 2.359101 16 17 18 19 20 16 H 0.000000 17 H 1.748539 0.000000 18 H 4.295067 4.637436 0.000000 19 H 4.462360 4.796204 1.771830 0.000000 20 H 2.480829 3.068510 5.037717 4.251799 0.000000 21 H 3.066704 2.553267 5.258495 4.490759 1.762924 22 H 4.413799 5.570162 2.503049 3.059741 5.133969 23 H 4.591951 5.716305 3.066922 2.502901 4.387136 24 H 6.336627 7.033339 2.529810 3.106008 6.813142 25 H 4.658432 4.589643 8.305444 7.642251 3.498339 26 H 7.660155 8.243289 4.024912 3.514656 7.388286 27 H 6.752833 7.478914 3.926982 2.890418 6.121901 28 H 8.959221 10.014745 5.882254 5.944229 9.066882 21 22 23 24 25 21 H 0.000000 22 H 6.108260 0.000000 23 H 5.479627 1.760466 0.000000 24 H 7.385980 2.484564 3.058591 0.000000 25 H 3.476604 8.453902 7.823436 10.269645 0.000000 26 H 7.882408 4.190186 3.695135 2.356879 10.853493 27 H 6.804588 3.696897 2.569511 2.925191 9.547065 28 H 10.033374 4.616427 4.682876 3.468577 12.496525 26 27 28 26 H 0.000000 27 H 1.646259 0.000000 28 H 3.349738 3.879912 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442076 1.194395 -0.379627 2 8 0 0.350171 0.520177 -0.459795 3 6 0 2.693416 0.503507 -0.745371 4 8 0 1.482622 2.359004 0.013844 5 6 0 -0.914100 0.942972 -0.132098 6 6 0 3.365620 -0.177787 0.467477 7 6 0 -1.940100 -0.189209 -0.328182 8 6 0 4.678484 -0.787745 0.193832 9 6 0 -3.377981 0.249548 0.026452 10 8 0 5.272017 -1.341008 1.185049 11 8 0 5.202566 -0.775349 -0.920210 12 6 0 -4.427765 -0.768042 -0.196039 13 7 0 -3.422331 0.735347 1.423450 14 8 0 -5.636298 -0.402961 0.029965 15 8 0 -4.185096 -1.911691 -0.584017 16 1 0 2.496280 -0.249264 -1.515898 17 1 0 3.381205 1.224024 -1.193846 18 1 0 -1.198626 1.802551 -0.750832 19 1 0 -0.926327 1.263758 0.914983 20 1 0 2.698452 -0.957712 0.853013 21 1 0 3.494691 0.559218 1.268739 22 1 0 -1.907090 -0.516323 -1.372249 23 1 0 -1.650998 -1.047994 0.286361 24 1 0 -3.626984 1.107198 -0.611195 25 1 0 6.107641 -1.721817 1.031776 26 1 0 -4.362717 1.073687 1.627656 27 1 0 -3.237612 -0.053067 2.045667 28 1 0 -6.317368 -1.022897 -0.105670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3762588 0.1642825 0.1562443 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.1246539083 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.766861337 A.U. after 12 cycles Convg = 0.8149D-08 -V/T = 2.0080 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.060586872 RMS 0.013132013 Step number 2 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00723 0.01391 Eigenvalues --- 0.01431 0.01471 0.02010 0.02051 0.02070 Eigenvalues --- 0.02496 0.03458 0.03731 0.03979 0.04010 Eigenvalues --- 0.04037 0.04152 0.04268 0.04509 0.04754 Eigenvalues --- 0.05096 0.05218 0.05441 0.05494 0.05891 Eigenvalues --- 0.06948 0.08222 0.09620 0.09996 0.11732 Eigenvalues --- 0.12136 0.12940 0.13179 0.13976 0.15577 Eigenvalues --- 0.16000 0.16000 0.16007 0.18000 0.19077 Eigenvalues --- 0.21890 0.21935 0.21951 0.22034 0.23880 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26733 0.27267 0.27540 0.27811 0.34357 Eigenvalues --- 0.34365 0.34366 0.34374 0.34384 0.34394 Eigenvalues --- 0.34425 0.34432 0.34504 0.35396 0.37801 Eigenvalues --- 0.38261 0.38972 0.44002 0.44084 0.55908 Eigenvalues --- 0.73985 0.76827 0.81534 0.88004 0.92818 Eigenvalues --- 0.93074 0.94169 1.021051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.88217 -0.88217 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.06226927 RMS(Int)= 0.00215944 Iteration 2 RMS(Cart)= 0.00468655 RMS(Int)= 0.00014509 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00014498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42979 0.04726 0.04199 0.00842 0.05041 2.48019 R2 2.78819 0.02246 0.03022 0.00845 0.03867 2.82686 R3 2.32427 -0.00768 0.00442 -0.01567 -0.01125 2.31302 R4 2.59418 0.03683 0.03529 0.01878 0.05407 2.64824 R5 2.91962 -0.00580 -0.00749 -0.00656 -0.01405 2.90557 R6 2.06943 0.00097 0.00247 -0.00195 0.00052 2.06995 R7 2.06433 -0.00091 -0.00158 0.00025 -0.00133 2.06299 R8 2.91101 -0.00741 -0.00832 -0.01125 -0.01956 2.89145 R9 2.07239 0.00144 0.00293 -0.00131 0.00163 2.07401 R10 2.06960 0.00001 0.00157 -0.00332 -0.00176 2.06785 R11 2.78409 0.02092 0.02474 0.01504 0.03978 2.82387 R12 2.07185 0.00165 0.00276 -0.00022 0.00254 2.07438 R13 2.07169 0.00151 0.00242 0.00002 0.00244 2.07413 R14 2.91886 -0.00994 -0.01345 -0.01006 -0.02351 2.89535 R15 2.06851 0.00040 0.00074 -0.00019 0.00054 2.06905 R16 2.06902 0.00121 0.00161 0.00073 0.00233 2.07135 R17 2.42069 0.06059 0.05905 -0.00128 0.05777 2.47846 R18 2.32667 -0.01018 0.00915 -0.02489 -0.01574 2.31093 R19 2.79465 0.02401 0.02744 0.01961 0.04705 2.84170 R20 2.79626 0.00285 0.00683 -0.00483 0.00200 2.79826 R21 2.07368 0.00250 0.00407 -0.00012 0.00395 2.07763 R22 1.75935 0.04275 0.05302 -0.00970 0.04332 1.80266 R23 2.42365 0.06031 0.05822 0.00000 0.05822 2.48187 R24 2.32778 -0.01024 0.00923 -0.02512 -0.01589 2.31189 R25 1.92761 -0.00144 -0.00163 -0.00086 -0.00248 1.92513 R26 1.92981 -0.00075 -0.00095 -0.00025 -0.00120 1.92861 R27 1.75915 0.04282 0.05318 -0.00987 0.04331 1.80246 A1 2.04793 -0.01912 -0.02043 -0.03700 -0.05743 1.99049 A2 2.14652 0.00335 0.00366 0.00625 0.00991 2.15644 A3 2.08831 0.01578 0.01677 0.03075 0.04752 2.13583 A4 2.22145 -0.03418 -0.02972 -0.08400 -0.11372 2.10773 A5 1.96155 -0.00524 -0.00611 -0.01568 -0.02196 1.93959 A6 1.92157 0.00368 0.00597 0.00783 0.01390 1.93547 A7 1.90382 -0.00024 0.00002 -0.01670 -0.01692 1.88690 A8 1.90451 -0.00004 -0.00152 0.00845 0.00700 1.91151 A9 1.91686 0.00146 0.00124 -0.00067 0.00014 1.91700 A10 1.85237 0.00074 0.00084 0.01877 0.01962 1.87199 A11 1.93548 -0.01525 -0.01913 -0.02885 -0.04780 1.88768 A12 1.92374 0.00288 0.00494 -0.01530 -0.01030 1.91345 A13 1.90574 0.00583 0.00890 0.00792 0.01729 1.92303 A14 1.90865 0.00573 0.00587 0.01584 0.02115 1.92980 A15 1.90661 0.00512 0.00486 0.02387 0.02872 1.93534 A16 1.88277 -0.00396 -0.00507 -0.00241 -0.00799 1.87477 A17 2.00917 -0.01168 -0.01383 -0.02253 -0.03620 1.97297 A18 1.90179 0.00489 0.00549 0.01533 0.02079 1.92258 A19 1.90554 0.00331 0.00292 0.01157 0.01447 1.92002 A20 1.88921 0.00310 0.00416 0.00164 0.00600 1.89521 A21 1.88512 0.00426 0.00597 0.00389 0.00997 1.89508 A22 1.86802 -0.00351 -0.00432 -0.00960 -0.01413 1.85388 A23 1.96278 -0.00629 -0.00957 -0.00533 -0.01486 1.94793 A24 1.89755 0.00319 0.00463 0.00813 0.01271 1.91026 A25 1.90622 0.00279 0.00426 0.00684 0.01107 1.91729 A26 1.90917 0.00091 0.00152 -0.00367 -0.00208 1.90710 A27 1.91744 0.00144 0.00193 0.00056 0.00255 1.91999 A28 1.86817 -0.00182 -0.00242 -0.00654 -0.00906 1.85911 A29 2.03531 -0.02147 -0.02929 -0.02485 -0.05415 1.98116 A30 2.14505 0.00417 -0.00595 0.03544 0.02949 2.17453 A31 2.10282 0.01730 0.03524 -0.01056 0.02467 2.12749 A32 2.01619 -0.01328 -0.01650 -0.03680 -0.05320 1.96299 A33 1.91550 0.00313 0.00288 0.00840 0.01145 1.92695 A34 1.87532 0.00383 0.00424 0.01474 0.01886 1.89418 A35 1.92481 0.00795 0.01073 0.01337 0.02409 1.94890 A36 1.86428 0.00249 0.00366 0.00217 0.00584 1.87012 A37 1.86002 -0.00372 -0.00452 0.00059 -0.00424 1.85577 A38 2.05460 -0.02886 -0.02992 -0.10526 -0.13518 1.91941 A39 2.03367 -0.02239 -0.03057 -0.02575 -0.05665 1.97702 A40 2.14884 0.00530 -0.00449 0.03703 0.03221 2.18105 A41 2.10066 0.01709 0.03507 -0.01104 0.02370 2.12436 A42 1.90237 0.00277 0.00496 0.00131 0.00626 1.90863 A43 1.89267 0.00212 0.00271 0.00459 0.00729 1.89996 A44 1.87639 -0.00243 -0.00343 -0.00823 -0.01169 1.86470 A45 2.06481 -0.02944 -0.03055 -0.10729 -0.13784 1.92697 D1 3.10318 0.00011 0.00022 -0.00057 -0.00034 3.10285 D2 -0.00699 -0.00018 -0.00029 -0.00082 -0.00112 -0.00811 D3 -1.58575 -0.00051 -0.00070 -0.01596 -0.01648 -1.60222 D4 0.54124 -0.00154 -0.00255 -0.01033 -0.01288 0.52835 D5 2.56725 0.00129 0.00181 0.00708 0.00871 2.57596 D6 1.52552 -0.00043 -0.00043 -0.01613 -0.01638 1.50914 D7 -2.63068 -0.00146 -0.00228 -0.01050 -0.01279 -2.64347 D8 -0.60467 0.00137 0.00208 0.00691 0.00881 -0.59586 D9 -3.10681 -0.00066 -0.00085 -0.01243 -0.01292 -3.11973 D10 1.06022 0.00029 0.00111 -0.00300 -0.00222 1.05799 D11 -1.00505 -0.00012 -0.00090 0.00422 0.00330 -1.00175 D12 -3.05422 0.00112 0.00166 -0.01983 -0.01823 -3.07245 D13 1.10346 0.00146 0.00158 -0.01803 -0.01637 1.08709 D14 -0.93119 0.00107 0.00207 -0.02160 -0.01963 -0.95082 D15 1.09231 -0.00002 -0.00075 -0.02524 -0.02600 1.06630 D16 -1.03320 0.00032 -0.00084 -0.02344 -0.02414 -1.05734 D17 -3.06785 -0.00007 -0.00034 -0.02701 -0.02741 -3.09526 D18 -0.93145 -0.00171 -0.00159 -0.05223 -0.05385 -0.98530 D19 -3.05696 -0.00137 -0.00168 -0.05044 -0.05199 -3.10895 D20 1.19158 -0.00176 -0.00118 -0.05401 -0.05526 1.13632 D21 -3.13837 0.00130 0.00159 0.03510 0.03665 -3.10172 D22 -1.02146 0.00057 0.00054 0.03263 0.03306 -0.98841 D23 1.01137 0.00173 0.00253 0.03313 0.03565 1.04703 D24 -1.01334 -0.00117 -0.00070 0.00776 0.00686 -1.00648 D25 1.10356 -0.00190 -0.00176 0.00529 0.00327 1.10683 D26 3.13640 -0.00075 0.00023 0.00580 0.00587 -3.14092 D27 1.04357 0.00034 -0.00066 0.02794 0.02755 1.07112 D28 -3.12271 -0.00039 -0.00172 0.02547 0.02396 -3.09875 D29 -1.08987 0.00077 0.00027 0.02597 0.02655 -1.06332 D30 3.12160 -0.00018 -0.00040 0.00606 0.00562 3.12722 D31 -0.01513 -0.00043 -0.00069 -0.00191 -0.00264 -0.01777 D32 -1.02930 0.00053 0.00048 0.01180 0.01231 -1.01699 D33 2.11715 0.00029 0.00020 0.00384 0.00405 2.12121 D34 0.98755 0.00024 0.00061 0.00342 0.00405 0.99161 D35 -2.14918 -0.00001 0.00033 -0.00454 -0.00421 -2.15339 D36 3.09510 -0.00200 -0.00248 -0.07857 -0.08112 3.01398 D37 -0.99911 0.00104 0.00168 -0.08209 -0.08043 -1.07954 D38 1.01672 0.00037 0.00013 -0.06896 -0.06871 0.94801 D39 0.98486 -0.00253 -0.00310 -0.08283 -0.08603 0.89883 D40 -3.10935 0.00052 0.00105 -0.08635 -0.08534 3.08849 D41 -1.09352 -0.00016 -0.00050 -0.07321 -0.07361 -1.16714 D42 -1.06100 -0.00170 -0.00218 -0.07307 -0.07532 -1.13632 D43 1.12798 0.00135 0.00197 -0.07659 -0.07463 1.05335 D44 -3.13937 0.00067 0.00043 -0.06345 -0.06291 3.08090 D45 -3.12830 -0.00029 -0.00029 -0.00701 -0.00729 -3.13559 D46 0.00856 -0.00009 -0.00013 0.00088 0.00074 0.00929 D47 -3.08404 0.00004 -0.00009 -0.01750 -0.01781 -3.10185 D48 0.05134 0.00170 0.00223 0.02768 0.02974 0.08108 D49 1.01496 -0.00046 -0.00024 -0.01120 -0.01130 1.00367 D50 -2.13284 0.00120 0.00208 0.03397 0.03626 -2.09659 D51 -0.99959 -0.00150 -0.00227 -0.01993 -0.02220 -1.02179 D52 2.13579 0.00016 0.00005 0.02525 0.02535 2.16114 D53 3.08312 0.00433 0.00485 0.01249 0.01729 3.10041 D54 -1.16226 0.00412 0.00495 0.00594 0.01085 -1.15140 D55 -0.95964 -0.00465 -0.00640 -0.01911 -0.02551 -0.98515 D56 1.07817 -0.00486 -0.00631 -0.02566 -0.03195 1.04622 D57 1.05759 0.00026 0.00085 -0.00944 -0.00856 1.04904 D58 3.09541 0.00006 0.00095 -0.01599 -0.01499 3.08041 D59 3.13705 0.00118 0.00146 0.02846 0.02982 -3.11632 D60 0.00149 -0.00039 -0.00057 -0.01557 -0.01604 -0.01455 Item Value Threshold Converged? Maximum Force 0.060587 0.002500 NO RMS Force 0.013132 0.001667 NO Maximum Displacement 0.219156 0.010000 NO RMS Displacement 0.063618 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.312462 0.000000 3 C 1.495912 2.358041 0.000000 4 O 1.223995 2.235307 2.386778 0.000000 5 C 2.359671 1.401390 3.683384 2.712100 0.000000 6 C 2.502033 3.206816 1.537564 3.203584 4.440005 7 C 3.628259 2.375159 4.697746 4.201574 1.530088 8 C 3.840698 4.538736 2.528990 4.528221 5.848381 9 C 4.877036 3.741519 6.099295 5.182596 2.532840 10 O 4.848568 5.477951 3.703021 5.449889 6.697474 11 O 4.299036 5.016171 2.820199 5.020188 6.394148 12 C 6.130072 4.893590 7.207804 6.577230 3.873881 13 N 5.222349 4.263370 6.525256 5.316542 2.984841 14 O 7.213065 6.035759 8.382096 7.518757 4.881452 15 O 6.374310 5.072459 7.247683 7.018636 4.335975 16 H 2.146244 2.495649 1.095371 3.230483 3.883260 17 H 2.108285 3.198488 1.091690 2.563806 4.418266 18 H 2.675313 2.049870 4.064955 2.723928 1.097520 19 H 2.661235 2.054116 4.037821 2.694910 1.094257 20 H 2.774677 3.040376 2.175367 3.620772 4.178967 21 H 2.711561 3.602335 2.173399 2.999314 4.632463 22 H 3.864661 2.600373 4.740897 4.588933 2.157693 23 H 3.882074 2.633214 4.753552 4.589400 2.163739 24 H 4.993689 3.991372 6.299834 5.137599 2.712628 25 H 5.651905 6.294324 4.393387 6.264931 7.558917 26 H 6.147838 5.220302 7.490799 6.147570 3.890798 27 H 5.473478 4.475240 6.650788 5.691238 3.388060 28 H 7.982250 6.760403 9.078388 8.363995 5.688919 6 7 8 9 10 6 C 0.000000 7 C 5.350866 0.000000 8 C 1.494328 6.656688 0.000000 9 C 6.743644 1.532152 8.105817 0.000000 10 O 2.348812 7.441678 1.311543 8.846944 0.000000 11 O 2.409023 7.178963 1.222891 8.667284 2.215968 12 C 7.821100 2.523897 9.091188 1.503762 9.801724 13 N 6.930256 2.474334 8.361381 1.480777 8.948035 14 O 9.004688 3.698260 10.317926 2.355199 11.013003 15 O 7.810473 2.822567 8.955001 2.422103 9.643646 16 H 2.165532 4.602837 2.788723 6.083675 4.009243 17 H 2.166802 5.556659 2.756695 6.892154 3.980664 18 H 5.064633 2.173878 6.441692 2.769348 7.394191 19 H 4.506980 2.175413 5.986701 2.801999 6.683338 20 H 1.097715 4.846395 2.117481 6.238253 2.611049 21 H 1.097581 5.715863 2.117287 6.979259 2.600594 22 H 5.575356 1.094896 6.751373 2.157188 7.641635 23 H 5.115130 1.096112 6.362002 2.167520 7.000241 24 H 7.132129 2.151008 8.509169 1.099434 9.350361 25 H 3.182318 8.272467 1.866785 9.707095 0.953929 26 H 7.924821 3.358419 9.365885 2.056817 9.947678 27 H 6.855491 2.713656 8.238450 2.052145 8.703750 28 H 9.681128 4.394093 10.943303 3.192898 11.620220 11 12 13 14 15 11 O 0.000000 12 C 9.606594 0.000000 13 N 9.088807 2.469418 0.000000 14 O 10.856919 1.313349 2.857823 0.000000 15 O 9.412865 1.223399 3.443075 2.216079 0.000000 16 H 2.791488 7.019045 6.718615 8.251718 6.897232 17 H 2.744188 8.053126 7.325166 9.187181 8.149067 18 H 6.862412 4.132298 3.342579 4.985627 4.735287 19 H 6.696309 4.230718 2.667565 5.099563 4.828328 20 H 3.104133 7.209021 6.383747 8.408609 7.123444 21 H 3.113095 8.173471 6.960046 9.279450 8.301720 22 H 7.102484 2.702441 3.415584 3.931523 2.689338 23 H 6.984648 2.819027 2.728748 4.038761 2.829744 24 H 8.986788 2.108339 2.077702 2.597004 3.110877 25 H 2.287964 10.621954 9.860131 11.854110 10.406397 26 H 10.089859 2.650615 1.018736 2.533902 3.763946 27 H 9.038705 2.670372 1.020575 3.151536 3.386230 28 H 11.458005 1.873036 3.724771 0.953820 2.293847 16 17 18 19 20 16 H 0.000000 17 H 1.760999 0.000000 18 H 4.280955 4.580403 0.000000 19 H 4.463289 4.760416 1.766605 0.000000 20 H 2.507868 3.075502 4.993897 4.207779 0.000000 21 H 3.074285 2.537954 5.209952 4.462268 1.755772 22 H 4.415321 5.552778 2.524265 3.072523 5.132499 23 H 4.631007 5.734081 3.077688 2.517740 4.416334 24 H 6.315834 6.958359 2.490407 3.071743 6.776291 25 H 4.583380 4.543432 8.228755 7.596782 3.488268 26 H 7.690558 8.252407 4.069505 3.569935 7.393722 27 H 6.817748 7.541108 3.996480 3.001118 6.174916 28 H 8.867543 9.910815 5.831053 5.955919 9.036297 21 22 23 24 25 21 H 0.000000 22 H 6.104768 0.000000 23 H 5.516762 1.755773 0.000000 24 H 7.331318 2.517711 3.063158 0.000000 25 H 3.478063 8.402099 7.828945 10.203916 0.000000 26 H 7.916571 4.186256 3.668200 2.356375 10.864779 27 H 6.905091 3.680913 2.542351 2.928062 9.610739 28 H 10.015283 4.494866 4.621572 3.478830 12.437072 26 27 28 26 H 0.000000 27 H 1.637611 0.000000 28 H 3.393348 3.864398 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416981 1.164237 -0.434811 2 8 0 0.348920 0.402455 -0.473427 3 6 0 2.686472 0.452020 -0.779619 4 8 0 1.394399 2.345245 -0.114071 5 6 0 -0.909564 0.914516 -0.130052 6 6 0 3.367968 -0.107297 0.480075 7 6 0 -1.932433 -0.217632 -0.244729 8 6 0 4.688593 -0.746197 0.195868 9 6 0 -3.351960 0.271400 0.060690 10 8 0 5.286046 -1.211399 1.266747 11 8 0 5.187559 -0.843898 -0.916315 12 6 0 -4.393221 -0.777747 -0.215655 13 7 0 -3.437177 0.773210 1.451239 14 8 0 -5.620142 -0.359542 -0.004332 15 8 0 -4.155925 -1.927514 -0.559795 16 1 0 2.497431 -0.363388 -1.486168 17 1 0 3.350438 1.162744 -1.275408 18 1 0 -1.169325 1.738864 -0.806459 19 1 0 -0.887934 1.319270 0.886365 20 1 0 2.718186 -0.847568 0.964596 21 1 0 3.518371 0.695318 1.213472 22 1 0 -1.903638 -0.633833 -1.257026 23 1 0 -1.662394 -1.033594 0.435526 24 1 0 -3.574126 1.128312 -0.591306 25 1 0 6.123303 -1.601909 1.029084 26 1 0 -4.375566 1.129856 1.624590 27 1 0 -3.294333 -0.007379 2.092995 28 1 0 -6.244040 -1.061737 -0.169996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3863923 0.1648837 0.1574298 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 974.9959626865 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.795913022 A.U. after 12 cycles Convg = 0.8208D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034201221 RMS 0.006608710 Step number 3 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00232 0.00723 0.01391 Eigenvalues --- 0.01431 0.01471 0.02027 0.02048 0.02051 Eigenvalues --- 0.02496 0.03512 0.03731 0.03978 0.04010 Eigenvalues --- 0.04189 0.04330 0.04431 0.04464 0.04755 Eigenvalues --- 0.05246 0.05327 0.05404 0.05511 0.05727 Eigenvalues --- 0.06788 0.08108 0.09427 0.09743 0.11553 Eigenvalues --- 0.12051 0.12789 0.13000 0.13808 0.15854 Eigenvalues --- 0.16000 0.16004 0.16026 0.17844 0.19016 Eigenvalues --- 0.21757 0.21929 0.21938 0.22430 0.22742 Eigenvalues --- 0.24993 0.24995 0.25000 0.25000 0.25071 Eigenvalues --- 0.26778 0.27392 0.27737 0.28323 0.34357 Eigenvalues --- 0.34365 0.34367 0.34375 0.34383 0.34393 Eigenvalues --- 0.34427 0.34445 0.34523 0.35417 0.37126 Eigenvalues --- 0.38219 0.38817 0.44003 0.44087 0.52953 Eigenvalues --- 0.69101 0.76827 0.81286 0.87609 0.92815 Eigenvalues --- 0.93128 0.94169 1.024771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.50283 -0.29032 -0.21251 Cosine: 0.973 > 0.840 Length: 0.953 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.04887116 RMS(Int)= 0.00115688 Iteration 2 RMS(Cart)= 0.00341029 RMS(Int)= 0.00019667 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00019667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019667 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48019 0.02709 0.04140 0.01335 0.05475 2.53494 R2 2.82686 0.01058 0.03100 0.00447 0.03547 2.86233 R3 2.31302 -0.00861 -0.00397 -0.01399 -0.01796 2.29506 R4 2.64824 0.02281 0.04068 0.02290 0.06358 2.71182 R5 2.90557 -0.00112 -0.00993 0.00600 -0.00393 2.90165 R6 2.06995 -0.00072 0.00120 -0.00577 -0.00457 2.06539 R7 2.06299 0.00022 -0.00128 0.00287 0.00160 2.06459 R8 2.89145 -0.00276 -0.01302 -0.00075 -0.01376 2.87768 R9 2.07401 0.00012 0.00194 -0.00284 -0.00090 2.07312 R10 2.06785 -0.00037 -0.00028 -0.00286 -0.00314 2.06470 R11 2.82387 0.00989 0.02946 0.00693 0.03639 2.86026 R12 2.07438 0.00014 0.00233 -0.00274 -0.00041 2.07397 R13 2.07413 0.00007 0.00215 -0.00269 -0.00054 2.07359 R14 2.89535 -0.00168 -0.01696 0.01224 -0.00472 2.89063 R15 2.06905 -0.00007 0.00055 -0.00117 -0.00061 2.06844 R16 2.07135 0.00046 0.00179 -0.00013 0.00166 2.07301 R17 2.47846 0.03375 0.05162 0.01004 0.06166 2.54012 R18 2.31093 -0.00865 -0.00442 -0.01543 -0.01985 2.29107 R19 2.84170 0.01290 0.03415 0.01498 0.04913 2.89083 R20 2.79826 -0.00202 0.00361 -0.01589 -0.01228 2.78599 R21 2.07763 0.00022 0.00354 -0.00404 -0.00050 2.07713 R22 1.80266 0.02029 0.04205 -0.00150 0.04055 1.84321 R23 2.48187 0.03420 0.05153 0.01156 0.06309 2.54496 R24 2.31189 -0.00875 -0.00446 -0.01566 -0.02012 2.29177 R25 1.92513 -0.00026 -0.00187 0.00103 -0.00084 1.92430 R26 1.92861 -0.00014 -0.00097 0.00060 -0.00037 1.92824 R27 1.80246 0.02033 0.04211 -0.00155 0.04056 1.84302 A1 1.99049 -0.00706 -0.03669 -0.00358 -0.04029 1.95020 A2 2.15644 0.00049 0.00639 -0.00410 0.00226 2.15870 A3 2.13583 0.00657 0.03031 0.00735 0.03763 2.17346 A4 2.10773 -0.01491 -0.06854 -0.02660 -0.09514 2.01259 A5 1.93959 -0.00180 -0.01338 -0.00190 -0.01545 1.92415 A6 1.93547 0.00064 0.00927 -0.01357 -0.00422 1.93125 A7 1.88690 0.00043 -0.00850 0.00583 -0.00291 1.88398 A8 1.91151 0.00037 0.00294 0.00491 0.00785 1.91936 A9 1.91700 -0.00008 0.00054 -0.00382 -0.00365 1.91334 A10 1.87199 0.00052 0.01018 0.00890 0.01908 1.89107 A11 1.88768 -0.00331 -0.03135 0.01428 -0.01686 1.87082 A12 1.91345 0.00045 -0.00329 -0.00466 -0.00780 1.90564 A13 1.92303 0.00080 0.01210 -0.02003 -0.00752 1.91551 A14 1.92980 0.00174 0.01288 0.00535 0.01773 1.94754 A15 1.93534 0.00163 0.01630 0.00185 0.01800 1.95334 A16 1.87477 -0.00125 -0.00596 0.00271 -0.00388 1.87089 A17 1.97297 -0.00298 -0.02349 0.00670 -0.01663 1.95634 A18 1.92258 0.00178 0.01255 0.00439 0.01682 1.93939 A19 1.92002 0.00114 0.00839 0.00522 0.01352 1.93354 A20 1.89521 0.00030 0.00461 -0.01172 -0.00689 1.88832 A21 1.89508 0.00086 0.00729 -0.00897 -0.00154 1.89355 A22 1.85388 -0.00101 -0.00876 0.00387 -0.00521 1.84868 A23 1.94793 -0.00041 -0.01113 0.01576 0.00463 1.95255 A24 1.91026 0.00056 0.00816 0.00016 0.00823 1.91848 A25 1.91729 0.00031 0.00719 -0.01005 -0.00286 1.91443 A26 1.90710 0.00009 -0.00046 0.00458 0.00410 1.91119 A27 1.91999 -0.00023 0.00202 -0.00979 -0.00772 1.91227 A28 1.85911 -0.00031 -0.00548 -0.00137 -0.00690 1.85221 A29 1.98116 -0.00727 -0.03842 0.00623 -0.03221 1.94894 A30 2.17453 0.00118 0.01255 0.00872 0.02125 2.19579 A31 2.12749 0.00610 0.02588 -0.01491 0.01095 2.13843 A32 1.96299 -0.00383 -0.03306 0.00651 -0.02643 1.93656 A33 1.92695 0.00056 0.00686 -0.00276 0.00425 1.93120 A34 1.89418 0.00144 0.01111 0.00524 0.01623 1.91041 A35 1.94890 0.00260 0.01621 -0.00390 0.01229 1.96118 A36 1.87012 0.00050 0.00434 -0.00649 -0.00207 1.86805 A37 1.85577 -0.00113 -0.00386 0.00131 -0.00284 1.85294 A38 1.91941 -0.00925 -0.07941 -0.00136 -0.08077 1.83864 A39 1.97702 -0.00735 -0.04017 0.00897 -0.03202 1.94500 A40 2.18105 0.00199 0.01448 0.01203 0.02568 2.20673 A41 2.12436 0.00538 0.02532 -0.01768 0.00682 2.13119 A42 1.90863 0.00103 0.00505 -0.00098 0.00405 1.91268 A43 1.89996 0.00101 0.00470 0.00293 0.00762 1.90758 A44 1.86470 -0.00092 -0.00719 0.00059 -0.00663 1.85806 A45 1.92697 -0.00981 -0.08099 -0.00486 -0.08585 1.84112 D1 3.10285 -0.00010 -0.00009 -0.00940 -0.00937 3.09348 D2 -0.00811 -0.00009 -0.00068 0.00263 0.00183 -0.00628 D3 -1.60222 -0.00027 -0.00855 0.00017 -0.00823 -1.61045 D4 0.52835 -0.00060 -0.00745 -0.00431 -0.01170 0.51666 D5 2.57596 0.00065 0.00507 0.00229 0.00727 2.58323 D6 1.50914 -0.00040 -0.00840 -0.01192 -0.02025 1.48889 D7 -2.64347 -0.00073 -0.00730 -0.01640 -0.02372 -2.66719 D8 -0.59586 0.00051 0.00523 -0.00980 -0.00475 -0.60061 D9 -3.11973 -0.00014 -0.00682 -0.00032 -0.00691 -3.12663 D10 1.05799 -0.00051 -0.00069 -0.01276 -0.01369 1.04430 D11 -1.00175 0.00026 0.00131 -0.00124 0.00008 -1.00167 D12 -3.07245 0.00002 -0.00853 -0.02985 -0.03846 -3.11091 D13 1.08709 0.00040 -0.00763 -0.02257 -0.03009 1.05700 D14 -0.95082 -0.00010 -0.00908 -0.03299 -0.04225 -0.99307 D15 1.06630 0.00017 -0.01336 -0.01479 -0.02816 1.03815 D16 -1.05734 0.00055 -0.01246 -0.00752 -0.01979 -1.07713 D17 -3.09526 0.00004 -0.01391 -0.01794 -0.03194 -3.12720 D18 -0.98530 -0.00064 -0.02769 -0.02627 -0.05397 -1.03927 D19 -3.10895 -0.00026 -0.02678 -0.01899 -0.04560 3.12864 D20 1.13632 -0.00076 -0.02824 -0.02941 -0.05775 1.07857 D21 -3.10172 -0.00015 0.01904 -0.06390 -0.04491 3.13656 D22 -0.98841 0.00008 0.01683 -0.04777 -0.03100 -1.01941 D23 1.04703 0.00021 0.01889 -0.05512 -0.03623 1.01079 D24 -1.00648 -0.00062 0.00318 -0.05751 -0.05458 -1.06106 D25 1.10683 -0.00039 0.00097 -0.04139 -0.04068 1.06615 D26 -3.14092 -0.00026 0.00304 -0.04873 -0.04591 3.09636 D27 1.07112 -0.00001 0.01360 -0.04949 -0.03563 1.03549 D28 -3.09875 0.00022 0.01139 -0.03337 -0.02173 -3.12048 D29 -1.06332 0.00035 0.01346 -0.04072 -0.02696 -1.09027 D30 3.12722 -0.00016 0.00267 -0.00428 -0.00167 3.12556 D31 -0.01777 -0.00003 -0.00159 0.01034 0.00872 -0.00905 D32 -1.01699 0.00033 0.00638 -0.00261 0.00380 -1.01319 D33 2.12121 0.00047 0.00211 0.01201 0.01419 2.13539 D34 0.99161 -0.00025 0.00227 -0.00898 -0.00673 0.98488 D35 -2.15339 -0.00011 -0.00199 0.00564 0.00366 -2.14973 D36 3.01398 -0.00038 -0.04174 0.07602 0.03419 3.04816 D37 -1.07954 0.00060 -0.03980 0.07364 0.03382 -1.04572 D38 0.94801 0.00039 -0.03450 0.07672 0.04237 0.99039 D39 0.89883 -0.00088 -0.04444 0.06252 0.01794 0.91677 D40 3.08849 0.00010 -0.04251 0.06014 0.01758 3.10607 D41 -1.16714 -0.00011 -0.03721 0.06322 0.02613 -1.14101 D42 -1.13632 -0.00042 -0.03871 0.06712 0.02830 -1.10801 D43 1.05335 0.00056 -0.03677 0.06474 0.02794 1.08129 D44 3.08090 0.00035 -0.03147 0.06782 0.03649 3.11740 D45 -3.13559 -0.00009 -0.00378 0.00374 -0.00009 -3.13569 D46 0.00929 -0.00021 0.00032 -0.01049 -0.01011 -0.00082 D47 -3.10185 0.00049 -0.00899 0.05222 0.04316 -3.05870 D48 0.08108 -0.00020 0.01581 -0.03832 -0.02286 0.05822 D49 1.00367 0.00067 -0.00577 0.05391 0.04842 1.05209 D50 -2.09659 -0.00002 0.01903 -0.03663 -0.01759 -2.11418 D51 -1.02179 0.00034 -0.01203 0.05828 0.04645 -0.97534 D52 2.16114 -0.00036 0.01277 -0.03226 -0.01956 2.14158 D53 3.10041 0.00124 0.01055 -0.00849 0.00201 3.10242 D54 -1.15140 0.00127 0.00735 -0.00668 0.00063 -1.15077 D55 -0.98515 -0.00141 -0.01528 -0.00497 -0.02026 -1.00541 D56 1.04622 -0.00138 -0.01848 -0.00316 -0.02164 1.02458 D57 1.04904 -0.00012 -0.00398 -0.01403 -0.01796 1.03108 D58 3.08041 -0.00008 -0.00718 -0.01222 -0.01933 3.06108 D59 -3.11632 -0.00005 0.01555 -0.03938 -0.02338 -3.13970 D60 -0.01455 0.00054 -0.00828 0.04861 0.03988 0.02533 Item Value Threshold Converged? Maximum Force 0.034201 0.002500 NO RMS Force 0.006609 0.001667 NO Maximum Displacement 0.159882 0.010000 NO RMS Displacement 0.048989 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.341434 0.000000 3 C 1.514681 2.366173 0.000000 4 O 1.214493 2.254233 2.419654 0.000000 5 C 2.346251 1.435034 3.693072 2.644177 0.000000 6 C 2.502320 3.199443 1.535486 3.212132 4.430310 7 C 3.627619 2.381165 4.730460 4.136677 1.522804 8 C 3.857657 4.524479 2.529166 4.574486 5.847369 9 C 4.864355 3.757779 6.120446 5.095782 2.528712 10 O 4.867958 5.469260 3.719291 5.488336 6.692634 11 O 4.331670 5.004997 2.834692 5.093060 6.403648 12 C 6.131383 4.899940 7.240906 6.512106 3.879337 13 N 5.170987 4.260644 6.497607 5.193021 2.965438 14 O 7.225437 6.067170 8.430788 7.455362 4.899903 15 O 6.389022 5.072860 7.298305 6.968539 4.344833 16 H 2.157908 2.475499 1.092955 3.250893 3.895402 17 H 2.123107 3.216117 1.092535 2.610673 4.424263 18 H 2.625629 2.073051 4.041733 2.614251 1.097046 19 H 2.614936 2.076722 4.009200 2.592299 1.092594 20 H 2.768554 3.023290 2.185542 3.598390 4.164519 21 H 2.734440 3.641263 2.181166 3.031440 4.650212 22 H 3.892249 2.615741 4.812796 4.549523 2.157053 23 H 3.878091 2.609247 4.773931 4.535159 2.155910 24 H 5.019541 4.055982 6.361219 5.086970 2.744442 25 H 5.659954 6.268199 4.384863 6.304395 7.547519 26 H 6.100189 5.226316 7.466850 6.024513 3.877999 27 H 5.409770 4.450367 6.606527 5.560124 3.360654 28 H 7.973034 6.756462 9.099502 8.289554 5.687139 6 7 8 9 10 6 C 0.000000 7 C 5.374252 0.000000 8 C 1.513586 6.682856 0.000000 9 C 6.737042 1.529653 8.108721 0.000000 10 O 2.366440 7.467522 1.344173 8.836198 0.000000 11 O 2.430669 7.209816 1.212385 8.685854 2.242546 12 C 7.826000 2.520687 9.099025 1.529760 9.795365 13 N 6.866005 2.470611 8.307515 1.474281 8.869605 14 O 9.024875 3.712314 10.346185 2.379066 11.024654 15 O 7.847279 2.834395 8.990471 2.452484 9.674675 16 H 2.167639 4.644091 2.774779 6.123522 4.023062 17 H 2.162937 5.583506 2.769843 6.909739 4.008696 18 H 5.022420 2.179823 6.413292 2.806049 7.365090 19 H 4.452005 2.180556 5.945924 2.797708 6.630114 20 H 1.097497 4.875628 2.129016 6.228625 2.608348 21 H 1.097294 5.761549 2.132735 6.987871 2.601040 22 H 5.646387 1.094572 6.825377 2.157755 7.723902 23 H 5.136203 1.096989 6.376339 2.160344 7.016664 24 H 7.160623 2.160606 8.552222 1.099169 9.378942 25 H 3.190621 8.289891 1.857997 9.695357 0.975387 26 H 7.856564 3.355604 9.309396 2.053543 9.860158 27 H 6.774514 2.716403 8.163148 2.051561 8.600733 28 H 9.676083 4.379003 10.939628 3.206313 11.602153 11 12 13 14 15 11 O 0.000000 12 C 9.628666 0.000000 13 N 9.049828 2.496028 0.000000 14 O 10.901862 1.346733 2.899617 0.000000 15 O 9.454885 1.212751 3.476837 2.240682 0.000000 16 H 2.787471 7.068689 6.707996 8.321708 6.962720 17 H 2.789703 8.088911 7.291096 9.234471 8.201310 18 H 6.850792 4.188491 3.361652 5.048164 4.780535 19 H 6.666129 4.240313 2.648458 5.123033 4.844671 20 H 3.119788 7.209974 6.309378 8.426097 7.165603 21 H 3.127161 8.195557 6.913779 9.312149 8.355748 22 H 7.182088 2.697471 3.412471 3.936864 2.700174 23 H 6.991750 2.786511 2.733529 4.044581 2.813932 24 H 9.052733 2.129161 2.069783 2.586934 3.127244 25 H 2.255619 10.611613 9.788971 11.865668 10.428997 26 H 10.053293 2.686444 1.018293 2.579789 3.800864 27 H 8.974045 2.691229 1.020381 3.202934 3.428044 28 H 11.466603 1.861817 3.774808 0.975284 2.253606 16 17 18 19 20 16 H 0.000000 17 H 1.772019 0.000000 18 H 4.270661 4.549827 0.000000 19 H 4.439173 4.725475 1.762366 0.000000 20 H 2.533000 3.081281 4.954786 4.141346 0.000000 21 H 3.081648 2.523094 5.185716 4.437325 1.751933 22 H 4.502864 5.618246 2.524181 3.078749 5.218330 23 H 4.647250 5.750450 3.079621 2.533268 4.444249 24 H 6.398373 7.017456 2.569711 3.096231 6.798958 25 H 4.561168 4.546655 8.191027 7.546293 3.489436 26 H 7.688022 8.222420 4.101657 3.553395 7.313248 27 H 6.788762 7.490924 4.004705 2.972044 6.082513 28 H 8.903498 9.934585 5.879935 5.968405 9.028176 21 22 23 24 25 21 H 0.000000 22 H 6.188957 0.000000 23 H 5.571454 1.751686 0.000000 24 H 7.369991 2.522060 3.066984 0.000000 25 H 3.483414 8.469639 7.836559 10.230827 0.000000 26 H 7.861094 4.184389 3.669129 2.344256 10.786600 27 H 6.844963 3.689182 2.553187 2.924484 9.517171 28 H 10.029017 4.462328 4.588121 3.472696 12.415219 26 27 28 26 H 0.000000 27 H 1.633061 0.000000 28 H 3.466994 3.918469 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407984 1.170804 -0.450866 2 8 0 0.361479 0.335381 -0.530503 3 6 0 2.708837 0.474737 -0.793693 4 8 0 1.319170 2.330205 -0.100303 5 6 0 -0.904521 0.900784 -0.160523 6 6 0 3.369746 -0.073329 0.479310 7 6 0 -1.946637 -0.201198 -0.296773 8 6 0 4.696581 -0.741455 0.189380 9 6 0 -3.345837 0.287733 0.081414 10 8 0 5.276830 -1.200398 1.311647 11 8 0 5.207333 -0.859757 -0.903787 12 6 0 -4.394465 -0.792965 -0.188096 13 7 0 -3.372040 0.759002 1.478097 14 8 0 -5.640728 -0.338392 0.044027 15 8 0 -4.182672 -1.918841 -0.585983 16 1 0 2.535745 -0.337778 -1.503911 17 1 0 3.369030 1.207517 -1.263598 18 1 0 -1.126431 1.749761 -0.818933 19 1 0 -0.851799 1.288380 0.859649 20 1 0 2.720404 -0.803473 0.979055 21 1 0 3.536407 0.729793 1.208196 22 1 0 -1.956999 -0.579794 -1.323733 23 1 0 -1.670457 -1.051671 0.338684 24 1 0 -3.610753 1.155307 -0.539317 25 1 0 6.116774 -1.602845 1.021973 26 1 0 -4.299776 1.114712 1.701026 27 1 0 -3.207064 -0.030253 2.103425 28 1 0 -6.232231 -1.088931 -0.150898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3771669 0.1645384 0.1574893 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 971.8674523722 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.804243628 A.U. after 12 cycles Convg = 0.5470D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009775926 RMS 0.001701145 Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.88D-01 RLast= 3.28D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00234 0.00723 0.01391 Eigenvalues --- 0.01431 0.01470 0.02032 0.02038 0.02126 Eigenvalues --- 0.02495 0.03482 0.03731 0.03977 0.04009 Eigenvalues --- 0.04258 0.04412 0.04419 0.04554 0.04736 Eigenvalues --- 0.05209 0.05332 0.05384 0.05525 0.05565 Eigenvalues --- 0.06739 0.08164 0.09294 0.09680 0.11582 Eigenvalues --- 0.12093 0.12676 0.12917 0.13759 0.15964 Eigenvalues --- 0.16001 0.16005 0.16808 0.17601 0.18962 Eigenvalues --- 0.21697 0.21907 0.21948 0.22388 0.23087 Eigenvalues --- 0.24991 0.24998 0.25000 0.25015 0.25599 Eigenvalues --- 0.26745 0.27396 0.27738 0.28131 0.34351 Eigenvalues --- 0.34359 0.34365 0.34369 0.34378 0.34391 Eigenvalues --- 0.34423 0.34448 0.34513 0.35280 0.36545 Eigenvalues --- 0.38197 0.38703 0.44003 0.44088 0.49409 Eigenvalues --- 0.66894 0.76827 0.81325 0.87449 0.92815 Eigenvalues --- 0.93130 0.94169 1.022541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.810 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07327 -0.07327 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.03337948 RMS(Int)= 0.00064296 Iteration 2 RMS(Cart)= 0.00105031 RMS(Int)= 0.00040902 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00040902 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53494 0.00850 0.00401 0.01439 0.01840 2.55334 R2 2.86233 0.00088 0.00260 0.00370 0.00630 2.86863 R3 2.29506 -0.00182 -0.00132 -0.00376 -0.00508 2.28998 R4 2.71182 0.00690 0.00466 0.01688 0.02154 2.73336 R5 2.90165 -0.00010 -0.00029 -0.00040 -0.00068 2.90096 R6 2.06539 -0.00013 -0.00033 -0.00088 -0.00121 2.06417 R7 2.06459 0.00004 0.00012 0.00030 0.00042 2.06501 R8 2.87768 -0.00010 -0.00101 -0.00107 -0.00208 2.87560 R9 2.07312 -0.00055 -0.00007 -0.00197 -0.00203 2.07108 R10 2.06470 -0.00035 -0.00023 -0.00147 -0.00170 2.06300 R11 2.86026 0.00018 0.00267 0.00229 0.00496 2.86522 R12 2.07397 -0.00010 -0.00003 -0.00047 -0.00050 2.07347 R13 2.07359 -0.00026 -0.00004 -0.00094 -0.00098 2.07260 R14 2.89063 0.00065 -0.00035 0.00283 0.00249 2.89311 R15 2.06844 0.00013 -0.00004 0.00033 0.00029 2.06873 R16 2.07301 0.00021 0.00012 0.00070 0.00082 2.07383 R17 2.54012 0.00923 0.00452 0.01447 0.01899 2.55911 R18 2.29107 -0.00052 -0.00145 -0.00270 -0.00416 2.28692 R19 2.89083 0.00062 0.00360 0.00435 0.00794 2.89877 R20 2.78599 -0.00038 -0.00090 -0.00236 -0.00326 2.78273 R21 2.07713 -0.00041 -0.00004 -0.00150 -0.00153 2.07559 R22 1.84321 0.00093 0.00297 0.00321 0.00618 1.84940 R23 2.54496 0.00978 0.00462 0.01533 0.01995 2.56491 R24 2.29177 -0.00070 -0.00147 -0.00294 -0.00441 2.28735 R25 1.92430 0.00025 -0.00006 0.00057 0.00051 1.92480 R26 1.92824 0.00007 -0.00003 0.00017 0.00014 1.92838 R27 1.84302 0.00103 0.00297 0.00334 0.00631 1.84933 A1 1.95020 -0.00087 -0.00295 -0.00575 -0.00875 1.94146 A2 2.15870 0.00098 0.00017 0.00456 0.00467 2.16337 A3 2.17346 -0.00010 0.00276 0.00191 0.00461 2.17807 A4 2.01259 0.00540 -0.00697 0.01653 0.00956 2.02215 A5 1.92415 -0.00010 -0.00113 -0.00150 -0.00264 1.92151 A6 1.93125 -0.00013 -0.00031 -0.00367 -0.00398 1.92727 A7 1.88398 0.00027 -0.00021 0.00325 0.00303 1.88701 A8 1.91936 0.00005 0.00058 0.00019 0.00075 1.92011 A9 1.91334 -0.00014 -0.00027 -0.00036 -0.00063 1.91271 A10 1.89107 0.00005 0.00140 0.00222 0.00362 1.89469 A11 1.87082 -0.00040 -0.00123 -0.00333 -0.00456 1.86626 A12 1.90564 -0.00022 -0.00057 -0.00550 -0.00606 1.89958 A13 1.91551 0.00026 -0.00055 -0.00004 -0.00058 1.91493 A14 1.94754 0.00029 0.00130 0.00308 0.00435 1.95189 A15 1.95334 -0.00005 0.00132 0.00176 0.00305 1.95639 A16 1.87089 0.00012 -0.00028 0.00379 0.00345 1.87435 A17 1.95634 0.00041 -0.00122 0.00077 -0.00045 1.95590 A18 1.93939 -0.00014 0.00123 0.00087 0.00209 1.94149 A19 1.93354 -0.00004 0.00099 0.00099 0.00197 1.93551 A20 1.88832 -0.00014 -0.00051 -0.00145 -0.00195 1.88637 A21 1.89355 -0.00034 -0.00011 -0.00417 -0.00428 1.88927 A22 1.84868 0.00022 -0.00038 0.00294 0.00253 1.85121 A23 1.95255 0.00039 0.00034 0.00290 0.00324 1.95579 A24 1.91848 -0.00011 0.00060 -0.00177 -0.00117 1.91732 A25 1.91443 0.00007 -0.00021 0.00295 0.00274 1.91718 A26 1.91119 -0.00031 0.00030 -0.00432 -0.00402 1.90717 A27 1.91227 -0.00015 -0.00057 0.00023 -0.00035 1.91193 A28 1.85221 0.00009 -0.00051 -0.00017 -0.00068 1.85154 A29 1.94894 -0.00059 -0.00236 -0.00308 -0.00550 1.94344 A30 2.19579 -0.00048 0.00156 0.00113 0.00262 2.19841 A31 2.13843 0.00106 0.00080 0.00208 0.00282 2.14125 A32 1.93656 -0.00039 -0.00194 -0.00375 -0.00570 1.93086 A33 1.93120 0.00022 0.00031 0.00490 0.00520 1.93640 A34 1.91041 0.00023 0.00119 0.00292 0.00402 1.91444 A35 1.96118 0.00033 0.00090 0.00299 0.00390 1.96509 A36 1.86805 -0.00058 -0.00015 -0.01313 -0.01327 1.85478 A37 1.85294 0.00020 -0.00021 0.00594 0.00571 1.85864 A38 1.83864 0.00287 -0.00592 0.01449 0.00857 1.84721 A39 1.94500 -0.00137 -0.00235 -0.00548 -0.01053 1.93447 A40 2.20673 -0.00017 0.00188 0.00345 0.00263 2.20936 A41 2.13119 0.00159 0.00050 0.00506 0.00285 2.13403 A42 1.91268 0.00033 0.00030 0.00333 0.00361 1.91629 A43 1.90758 0.00067 0.00056 0.00627 0.00681 1.91439 A44 1.85806 -0.00020 -0.00049 0.00163 0.00111 1.85917 A45 1.84112 0.00286 -0.00629 0.01414 0.00785 1.84897 D1 3.09348 0.00005 -0.00069 0.00529 0.00461 3.09809 D2 -0.00628 -0.00030 0.00013 -0.01289 -0.01276 -0.01905 D3 -1.61045 -0.00025 -0.00060 -0.01334 -0.01395 -1.62440 D4 0.51666 -0.00034 -0.00086 -0.01656 -0.01741 0.49925 D5 2.58323 -0.00019 0.00053 -0.01401 -0.01348 2.56976 D6 1.48889 0.00013 -0.00148 0.00509 0.00360 1.49249 D7 -2.66719 0.00003 -0.00174 0.00187 0.00014 -2.66705 D8 -0.60061 0.00019 -0.00035 0.00442 0.00407 -0.59654 D9 -3.12663 -0.00013 -0.00051 -0.00842 -0.00892 -3.13556 D10 1.04430 -0.00012 -0.00100 -0.00702 -0.00804 1.03626 D11 -1.00167 -0.00029 0.00001 -0.00836 -0.00835 -1.01002 D12 -3.11091 -0.00005 -0.00282 0.00262 -0.00020 -3.11111 D13 1.05700 -0.00007 -0.00220 0.00333 0.00113 1.05814 D14 -0.99307 -0.00023 -0.00310 -0.00149 -0.00460 -0.99767 D15 1.03815 0.00015 -0.00206 0.00809 0.00603 1.04417 D16 -1.07713 0.00013 -0.00145 0.00880 0.00736 -1.06976 D17 -3.12720 -0.00003 -0.00234 0.00398 0.00163 -3.12557 D18 -1.03927 0.00014 -0.00395 0.00547 0.00152 -1.03776 D19 3.12864 0.00012 -0.00334 0.00619 0.00285 3.13149 D20 1.07857 -0.00004 -0.00423 0.00136 -0.00288 1.07569 D21 3.13656 0.00028 -0.00329 0.02181 0.01852 -3.12811 D22 -1.01941 0.00007 -0.00227 0.01704 0.01477 -1.00464 D23 1.01079 0.00016 -0.00265 0.01752 0.01486 1.02566 D24 -1.06106 -0.00008 -0.00400 0.01477 0.01076 -1.05031 D25 1.06615 -0.00028 -0.00298 0.01000 0.00701 1.07316 D26 3.09636 -0.00019 -0.00336 0.01048 0.00710 3.10346 D27 1.03549 0.00024 -0.00261 0.02298 0.02038 1.05587 D28 -3.12048 0.00003 -0.00159 0.01821 0.01663 -3.10385 D29 -1.09027 0.00013 -0.00198 0.01869 0.01673 -1.07355 D30 3.12556 0.00023 -0.00012 0.01249 0.01236 3.13792 D31 -0.00905 -0.00018 0.00064 -0.00876 -0.00812 -0.01716 D32 -1.01319 0.00024 0.00028 0.01308 0.01336 -0.99983 D33 2.13539 -0.00018 0.00104 -0.00817 -0.00713 2.12827 D34 0.98488 0.00025 -0.00049 0.01363 0.01314 0.99801 D35 -2.14973 -0.00017 0.00027 -0.00761 -0.00734 -2.15707 D36 3.04816 -0.00056 0.00250 -0.04507 -0.04258 3.00559 D37 -1.04572 -0.00026 0.00248 -0.04034 -0.03787 -1.08359 D38 0.99039 0.00024 0.00310 -0.02849 -0.02537 0.96502 D39 0.91677 -0.00047 0.00131 -0.04176 -0.04045 0.87632 D40 3.10607 -0.00017 0.00129 -0.03703 -0.03575 3.07032 D41 -1.14101 0.00034 0.00191 -0.02518 -0.02324 -1.16425 D42 -1.10801 -0.00032 0.00207 -0.03923 -0.03716 -1.14518 D43 1.08129 -0.00001 0.00205 -0.03449 -0.03246 1.04883 D44 3.11740 0.00049 0.00267 -0.02265 -0.01996 3.09744 D45 -3.13569 -0.00025 -0.00001 -0.01178 -0.01179 3.13571 D46 -0.00082 0.00015 -0.00074 0.00865 0.00791 0.00709 D47 -3.05870 -0.00122 0.00316 -0.06930 -0.06611 -3.12480 D48 0.05822 0.00146 -0.00167 0.06983 0.06805 0.12627 D49 1.05209 -0.00145 0.00355 -0.07511 -0.07150 0.98059 D50 -2.11418 0.00123 -0.00129 0.06403 0.06266 -2.05152 D51 -0.97534 -0.00152 0.00340 -0.07593 -0.07241 -1.04775 D52 2.14158 0.00116 -0.00143 0.06321 0.06175 2.20332 D53 3.10242 0.00002 0.00015 -0.00378 -0.00364 3.09878 D54 -1.15077 0.00035 0.00005 0.00364 0.00370 -1.14708 D55 -1.00541 -0.00008 -0.00148 -0.00275 -0.00425 -1.00966 D56 1.02458 0.00024 -0.00159 0.00466 0.00309 1.02767 D57 1.03108 -0.00048 -0.00132 -0.01338 -0.01471 1.01637 D58 3.06108 -0.00016 -0.00142 -0.00597 -0.00737 3.05370 D59 -3.13970 0.00135 -0.00171 0.06900 0.06723 -3.07246 D60 0.02533 -0.00117 0.00292 -0.06313 -0.06015 -0.03482 Item Value Threshold Converged? Maximum Force 0.009776 0.002500 NO RMS Force 0.001701 0.001667 NO Maximum Displacement 0.137956 0.010000 NO RMS Displacement 0.033370 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351170 0.000000 3 C 1.518015 2.369803 0.000000 4 O 1.211806 2.263418 2.423273 0.000000 5 C 2.371239 1.446434 3.713047 2.675435 0.000000 6 C 2.502442 3.206967 1.535124 3.214816 4.453095 7 C 3.644501 2.385281 4.736085 4.162634 1.521702 8 C 3.861151 4.530826 2.530654 4.580722 5.868807 9 C 4.890533 3.767499 6.135522 5.137236 2.531653 10 O 4.874313 5.477348 3.727021 5.499791 6.714374 11 O 4.338131 5.007505 2.838399 5.103197 6.421246 12 C 6.147000 4.900374 7.239753 6.544261 3.879021 13 N 5.238536 4.299857 6.555618 5.288130 2.995899 14 O 7.254191 6.079304 8.444623 7.501776 4.907392 15 O 6.399646 5.071249 7.288416 6.993322 4.345450 16 H 2.157501 2.464929 1.092314 3.249936 3.897435 17 H 2.128421 3.220902 1.092756 2.618775 4.448831 18 H 2.641933 2.077753 4.056150 2.634907 1.095971 19 H 2.642938 2.085538 4.035936 2.638172 1.091695 20 H 2.769627 3.032787 2.186525 3.600612 4.184589 21 H 2.736793 3.657040 2.181876 3.038416 4.685460 22 H 3.894944 2.608489 4.798740 4.559312 2.155349 23 H 3.900019 2.619214 4.785966 4.565394 2.157265 24 H 5.036278 4.059834 6.369493 5.115067 2.740585 25 H 5.675807 6.281884 4.402473 6.326014 7.574206 26 H 6.163601 5.261395 7.522244 6.116276 3.902794 27 H 5.491203 4.500900 6.678159 5.670392 3.401054 28 H 8.008495 6.776630 9.118276 8.341401 5.703078 6 7 8 9 10 6 C 0.000000 7 C 5.389782 0.000000 8 C 1.516208 6.691805 0.000000 9 C 6.766338 1.530968 8.130365 0.000000 10 O 2.372323 7.478704 1.354220 8.862707 0.000000 11 O 2.432775 7.206952 1.210185 8.692629 2.251328 12 C 7.852608 2.520272 9.112506 1.533964 9.821823 13 N 6.935606 2.474727 8.369725 1.472555 8.933220 14 O 9.053799 3.718953 10.364195 2.382537 11.047628 15 O 7.860086 2.836489 8.987990 2.455919 9.681362 16 H 2.167389 4.626783 2.778726 6.110847 4.030618 17 H 2.162320 5.590299 2.769547 6.927322 4.019771 18 H 5.036863 2.181124 6.428738 2.807845 7.382101 19 H 4.480617 2.181051 5.974187 2.812326 6.656895 20 H 1.097233 4.894485 2.129661 6.259989 2.603517 21 H 1.096774 5.793860 2.131477 7.039607 2.605151 22 H 5.642530 1.094724 6.812697 2.156074 7.715179 23 H 5.159513 1.097423 6.392172 2.161569 7.032699 24 H 7.179326 2.164103 8.565843 1.098357 9.397183 25 H 3.203590 8.301054 1.874850 9.720325 0.978658 26 H 7.926409 3.360546 9.372600 2.054698 9.927263 27 H 6.863342 2.724829 8.242231 2.054793 8.682247 28 H 9.708332 4.395263 10.959466 3.216924 11.625213 11 12 13 14 15 11 O 0.000000 12 C 9.615253 0.000000 13 N 9.099044 2.501390 0.000000 14 O 10.900849 1.357292 2.864784 0.000000 15 O 9.425602 1.210416 3.460308 2.249825 0.000000 16 H 2.793857 7.033012 6.730779 8.305160 6.920666 17 H 2.794451 8.083538 7.360344 9.250377 8.186369 18 H 6.865965 4.177529 3.395828 5.059064 4.777986 19 H 6.691907 4.262836 2.698329 5.139409 4.857533 20 H 3.117697 7.248038 6.369352 8.457707 7.190430 21 H 3.127270 8.249985 7.013971 9.366637 8.393449 22 H 7.155773 2.673627 3.412412 3.945563 2.688080 23 H 6.993687 2.801989 2.724176 4.045045 2.823438 24 H 9.055679 2.122156 2.071985 2.605366 3.136512 25 H 2.276137 10.631030 9.850522 11.883728 10.427101 26 H 10.102185 2.696714 1.018562 2.541450 3.789678 27 H 9.035490 2.703579 1.020457 3.156033 3.405030 28 H 11.466556 1.878678 3.736079 0.978622 2.274046 16 17 18 19 20 16 H 0.000000 17 H 1.773990 0.000000 18 H 4.272464 4.569542 0.000000 19 H 4.444730 4.762258 1.763016 0.000000 20 H 2.531937 3.081693 4.967129 4.160337 0.000000 21 H 3.081727 2.522674 5.209226 4.483559 1.752981 22 H 4.467407 5.602046 2.527903 3.077960 5.222280 23 H 4.635217 5.763429 3.081888 2.530812 4.471112 24 H 6.384600 7.028035 2.565625 3.100246 6.819826 25 H 4.578990 4.569779 8.215617 7.577842 3.488997 26 H 7.707588 8.289169 4.129108 3.598110 7.374371 27 H 6.820453 7.573292 4.044355 3.035746 6.162227 28 H 8.892578 9.954604 5.901425 5.988949 9.063636 21 22 23 24 25 21 H 0.000000 22 H 6.199886 0.000000 23 H 5.612221 1.751707 0.000000 24 H 7.406722 2.531874 3.069282 0.000000 25 H 3.493824 8.460429 7.850185 10.250499 0.000000 26 H 7.963096 4.184893 3.664921 2.344967 10.851448 27 H 6.968928 3.686632 2.548298 2.928692 9.593228 28 H 10.085987 4.484491 4.595483 3.502114 12.431940 26 27 28 26 H 0.000000 27 H 1.634013 0.000000 28 H 3.422571 3.859533 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422531 1.184212 -0.450564 2 8 0 0.364177 0.346226 -0.508228 3 6 0 2.713150 0.464748 -0.798476 4 8 0 1.345151 2.351438 -0.134226 5 6 0 -0.912887 0.916450 -0.139279 6 6 0 3.389244 -0.052908 0.478840 7 6 0 -1.946864 -0.192682 -0.266923 8 6 0 4.706820 -0.743661 0.186023 9 6 0 -3.356553 0.292604 0.081127 10 8 0 5.292608 -1.190252 1.322386 11 8 0 5.195852 -0.906569 -0.908900 12 6 0 -4.395519 -0.788699 -0.241951 13 7 0 -3.427102 0.744688 1.480791 14 8 0 -5.649127 -0.354936 0.045376 15 8 0 -4.169173 -1.925195 -0.591595 16 1 0 2.514841 -0.365954 -1.479475 17 1 0 3.373912 1.175790 -1.300401 18 1 0 -1.131736 1.756689 -0.808050 19 1 0 -0.859502 1.313122 0.876397 20 1 0 2.743406 -0.762792 1.010702 21 1 0 3.580400 0.768071 1.180529 22 1 0 -1.942851 -0.589086 -1.287349 23 1 0 -1.675714 -1.031791 0.386308 24 1 0 -3.612893 1.161167 -0.540384 25 1 0 6.124726 -1.622327 1.041916 26 1 0 -4.359939 1.101005 1.681591 27 1 0 -3.278427 -0.048003 2.105987 28 1 0 -6.241955 -1.114783 -0.124591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3618216 0.1638079 0.1566761 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 969.5290064980 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.804546862 A.U. after 12 cycles Convg = 0.5266D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002459286 RMS 0.000711099 Step number 5 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.57D-01 RLast= 2.30D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00234 0.00722 0.01390 Eigenvalues --- 0.01430 0.01466 0.02030 0.02039 0.02484 Eigenvalues --- 0.03437 0.03722 0.03861 0.03987 0.04010 Eigenvalues --- 0.04268 0.04335 0.04462 0.04583 0.04740 Eigenvalues --- 0.05305 0.05361 0.05465 0.05513 0.05561 Eigenvalues --- 0.06815 0.08192 0.09272 0.09686 0.11573 Eigenvalues --- 0.12117 0.12652 0.12914 0.13737 0.15975 Eigenvalues --- 0.16001 0.16004 0.16875 0.17733 0.18777 Eigenvalues --- 0.20695 0.21905 0.21959 0.22096 0.22419 Eigenvalues --- 0.24954 0.24999 0.25011 0.25047 0.25625 Eigenvalues --- 0.26633 0.27390 0.27718 0.27805 0.33089 Eigenvalues --- 0.34358 0.34365 0.34371 0.34380 0.34389 Eigenvalues --- 0.34418 0.34442 0.34466 0.34585 0.36503 Eigenvalues --- 0.38334 0.38721 0.43985 0.44060 0.44697 Eigenvalues --- 0.65169 0.76826 0.80761 0.87263 0.92838 Eigenvalues --- 0.93122 0.94169 1.020271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.55387 0.51301 -0.15775 0.15101 -0.06015 Cosine: 0.510 > 0.500 Length: 1.816 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01342563 RMS(Int)= 0.00024017 Iteration 2 RMS(Cart)= 0.00037660 RMS(Int)= 0.00006532 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006532 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55334 0.00021 -0.00458 0.00353 -0.00105 2.55229 R2 2.86863 -0.00073 -0.00068 -0.00133 -0.00202 2.86662 R3 2.28998 0.00034 0.00256 -0.00163 0.00093 2.29091 R4 2.73336 -0.00007 -0.00645 0.00485 -0.00161 2.73176 R5 2.90096 0.00006 0.00051 -0.00073 -0.00022 2.90074 R6 2.06417 0.00012 0.00045 0.00008 0.00054 2.06471 R7 2.06501 -0.00012 -0.00013 -0.00023 -0.00036 2.06465 R8 2.87560 -0.00027 0.00089 -0.00119 -0.00030 2.87530 R9 2.07108 -0.00007 0.00102 -0.00116 -0.00015 2.07094 R10 2.06300 0.00032 0.00088 -0.00031 0.00057 2.06357 R11 2.86522 -0.00119 -0.00071 -0.00215 -0.00287 2.86235 R12 2.07347 -0.00010 0.00026 -0.00031 -0.00005 2.07342 R13 2.07260 0.00009 0.00044 -0.00023 0.00021 2.07282 R14 2.89311 -0.00030 -0.00074 -0.00024 -0.00098 2.89213 R15 2.06873 0.00003 -0.00014 0.00030 0.00016 2.06889 R16 2.07383 -0.00018 -0.00029 0.00004 -0.00025 2.07358 R17 2.55911 0.00141 -0.00321 0.00257 -0.00064 2.55847 R18 2.28692 0.00096 0.00295 -0.00158 0.00136 2.28828 R19 2.89877 0.00019 -0.00156 0.00004 -0.00152 2.89725 R20 2.78273 -0.00216 0.00119 -0.00352 -0.00233 2.78040 R21 2.07559 0.00039 0.00073 -0.00003 0.00070 2.07630 R22 1.84940 -0.00246 0.00176 -0.00479 -0.00304 1.84636 R23 2.56491 0.00242 -0.00367 0.00362 -0.00006 2.56485 R24 2.28735 0.00093 0.00307 -0.00172 0.00134 2.28870 R25 1.92480 -0.00033 -0.00023 -0.00015 -0.00039 1.92442 R26 1.92838 -0.00020 -0.00008 -0.00017 -0.00025 1.92813 R27 1.84933 -0.00244 0.00172 -0.00473 -0.00301 1.84632 A1 1.94146 0.00027 0.00422 -0.00337 0.00086 1.94231 A2 2.16337 -0.00058 -0.00244 0.00174 -0.00069 2.16268 A3 2.17807 0.00030 -0.00205 0.00158 -0.00046 2.17762 A4 2.02215 0.00021 -0.00351 0.00889 0.00538 2.02753 A5 1.92151 0.00036 0.00148 -0.00021 0.00129 1.92280 A6 1.92727 -0.00008 0.00088 -0.00037 0.00049 1.92775 A7 1.88701 -0.00018 -0.00001 -0.00065 -0.00062 1.88639 A8 1.92011 -0.00014 -0.00061 -0.00019 -0.00080 1.91932 A9 1.91271 0.00003 0.00016 0.00057 0.00079 1.91350 A10 1.89469 -0.00000 -0.00203 0.00086 -0.00117 1.89352 A11 1.86626 0.00001 0.00318 -0.00467 -0.00150 1.86476 A12 1.89958 0.00002 0.00365 -0.00393 -0.00029 1.89929 A13 1.91493 -0.00017 -0.00085 0.00063 -0.00026 1.91467 A14 1.95189 -0.00004 -0.00204 0.00214 0.00017 1.95206 A15 1.95639 -0.00007 -0.00224 0.00173 -0.00048 1.95591 A16 1.87435 0.00025 -0.00162 0.00387 0.00231 1.87666 A17 1.95590 0.00022 0.00088 -0.00050 0.00037 1.95627 A18 1.94149 -0.00009 -0.00110 0.00005 -0.00104 1.94045 A19 1.93551 -0.00021 -0.00097 -0.00008 -0.00104 1.93447 A20 1.88637 -0.00014 0.00031 -0.00026 0.00004 1.88641 A21 1.88927 0.00009 0.00154 -0.00043 0.00110 1.89037 A22 1.85121 0.00012 -0.00066 0.00129 0.00064 1.85186 A23 1.95579 -0.00044 -0.00082 -0.00143 -0.00225 1.95354 A24 1.91732 0.00012 0.00042 -0.00004 0.00037 1.91769 A25 1.91718 0.00010 -0.00196 0.00248 0.00052 1.91769 A26 1.90717 0.00022 0.00242 -0.00215 0.00027 1.90744 A27 1.91193 0.00003 -0.00038 0.00038 0.00001 1.91193 A28 1.85154 0.00001 0.00040 0.00086 0.00127 1.85280 A29 1.94344 -0.00036 0.00205 -0.00278 -0.00072 1.94273 A30 2.19841 -0.00014 -0.00307 0.00228 -0.00078 2.19763 A31 2.14125 0.00051 0.00105 0.00052 0.00158 2.14283 A32 1.93086 0.00030 0.00382 -0.00422 -0.00040 1.93045 A33 1.93640 0.00003 -0.00276 0.00134 -0.00141 1.93499 A34 1.91444 -0.00049 -0.00196 -0.00009 -0.00199 1.91244 A35 1.96509 -0.00071 -0.00195 -0.00105 -0.00301 1.96208 A36 1.85478 0.00074 0.00565 0.00048 0.00612 1.86090 A37 1.85864 0.00014 -0.00284 0.00386 0.00105 1.85969 A38 1.84721 0.00068 -0.00018 0.00492 0.00474 1.85195 A39 1.93447 0.00039 0.00440 -0.00295 0.00184 1.93631 A40 2.20936 -0.00006 -0.00287 0.00308 0.00062 2.20998 A41 2.13403 0.00005 0.00083 0.00133 0.00255 2.13659 A42 1.91629 -0.00001 -0.00137 0.00159 0.00022 1.91651 A43 1.91439 -0.00038 -0.00290 0.00187 -0.00102 1.91337 A44 1.85917 0.00018 -0.00025 0.00103 0.00079 1.85996 A45 1.84897 0.00089 -0.00002 0.00575 0.00572 1.85469 D1 3.09809 -0.00023 -0.00263 -0.00239 -0.00501 3.09307 D2 -0.01905 0.00027 0.00589 -0.00043 0.00546 -0.01359 D3 -1.62440 0.00025 0.00709 -0.00319 0.00388 -1.62052 D4 0.49925 0.00026 0.00788 -0.00381 0.00406 0.50331 D5 2.56976 0.00011 0.00590 -0.00338 0.00255 2.57230 D6 1.49249 -0.00027 -0.00152 -0.00517 -0.00670 1.48578 D7 -2.66705 -0.00025 -0.00073 -0.00579 -0.00653 -2.67357 D8 -0.59654 -0.00040 -0.00271 -0.00535 -0.00804 -0.60458 D9 -3.13556 -0.00006 0.00460 -0.00697 -0.00240 -3.13795 D10 1.03626 -0.00003 0.00299 -0.00461 -0.00157 1.03469 D11 -1.01002 -0.00024 0.00334 -0.00736 -0.00404 -1.01406 D12 -3.11111 -0.00004 -0.00065 0.00640 0.00576 -3.10536 D13 1.05814 0.00004 -0.00086 0.00704 0.00617 1.06431 D14 -0.99767 0.00008 0.00123 0.00544 0.00669 -0.99097 D15 1.04417 -0.00009 -0.00229 0.00712 0.00482 1.04900 D16 -1.06976 -0.00001 -0.00251 0.00777 0.00524 -1.06452 D17 -3.12557 0.00003 -0.00041 0.00617 0.00576 -3.11981 D18 -1.03776 -0.00002 0.00043 0.00583 0.00626 -1.03149 D19 3.13149 0.00006 0.00022 0.00647 0.00668 3.13817 D20 1.07569 0.00010 0.00231 0.00488 0.00720 1.08289 D21 -3.12811 -0.00019 -0.01442 0.01540 0.00097 -3.12713 D22 -1.00464 -0.00013 -0.01161 0.01167 0.00007 -1.00458 D23 1.02566 0.00001 -0.01202 0.01414 0.00212 1.02778 D24 -1.05031 -0.00018 -0.00915 0.00890 -0.00022 -1.05053 D25 1.07316 -0.00012 -0.00633 0.00518 -0.00113 1.07203 D26 3.10346 0.00001 -0.00675 0.00764 0.00093 3.10439 D27 1.05587 0.00006 -0.01405 0.01663 0.00254 1.05842 D28 -3.10385 0.00012 -0.01124 0.01290 0.00164 -3.10221 D29 -1.07355 0.00025 -0.01165 0.01537 0.00369 -1.06985 D30 3.13792 -0.00029 -0.00618 0.00073 -0.00545 3.13247 D31 -0.01716 0.00033 0.00437 0.00301 0.00738 -0.00978 D32 -0.99983 -0.00035 -0.00677 0.00029 -0.00649 -1.00633 D33 2.12827 0.00027 0.00378 0.00257 0.00634 2.13461 D34 0.99801 -0.00023 -0.00661 0.00146 -0.00515 0.99286 D35 -2.15707 0.00038 0.00394 0.00373 0.00768 -2.14939 D36 3.00559 0.00060 0.02838 -0.02128 0.00712 3.01270 D37 -1.08359 -0.00008 0.02665 -0.02479 0.00187 -1.08172 D38 0.96502 -0.00019 0.02041 -0.01931 0.00108 0.96610 D39 0.87632 0.00059 0.02673 -0.01879 0.00795 0.88427 D40 3.07032 -0.00008 0.02499 -0.02230 0.00270 3.07303 D41 -1.16425 -0.00020 0.01875 -0.01681 0.00192 -1.16233 D42 -1.14518 0.00044 0.02508 -0.01883 0.00627 -1.13891 D43 1.04883 -0.00024 0.02335 -0.02234 0.00102 1.04985 D44 3.09744 -0.00035 0.01711 -0.01685 0.00024 3.09767 D45 3.13571 0.00030 0.00588 0.00052 0.00639 -3.14109 D46 0.00709 -0.00029 -0.00429 -0.00168 -0.00595 0.00113 D47 -3.12480 0.00204 0.03399 0.01178 0.04583 -3.07897 D48 0.12627 -0.00186 -0.03435 -0.00317 -0.03753 0.08874 D49 0.98059 0.00230 0.03614 0.01405 0.05023 1.03082 D50 -2.05152 -0.00159 -0.03220 -0.00091 -0.03313 -2.08465 D51 -1.04775 0.00206 0.03718 0.00966 0.04685 -1.00090 D52 2.20332 -0.00184 -0.03115 -0.00529 -0.03651 2.16681 D53 3.09878 -0.00015 0.00071 -0.00216 -0.00146 3.09732 D54 -1.14708 -0.00016 -0.00206 0.00110 -0.00097 -1.14804 D55 -1.00966 -0.00026 0.00216 -0.00749 -0.00532 -1.01498 D56 1.02767 -0.00027 -0.00061 -0.00423 -0.00483 1.02284 D57 1.01637 0.00034 0.00623 -0.00513 0.00110 1.01747 D58 3.05370 0.00033 0.00346 -0.00187 0.00159 3.05529 D59 -3.07246 -0.00189 -0.03411 -0.00638 -0.04037 -3.11284 D60 -0.03482 0.00179 0.03090 0.00796 0.03874 0.00392 Item Value Threshold Converged? Maximum Force 0.002459 0.002500 YES RMS Force 0.000711 0.001667 YES Maximum Displacement 0.101735 0.010000 NO RMS Displacement 0.013454 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350614 0.000000 3 C 1.516948 2.369143 0.000000 4 O 1.212300 2.262936 2.422438 0.000000 5 C 2.374025 1.445584 3.713515 2.680449 0.000000 6 C 2.502602 3.205300 1.535006 3.212189 4.450949 7 C 3.644361 2.383151 4.732047 4.166230 1.521542 8 C 3.859529 4.530425 2.529618 4.575312 5.867106 9 C 4.890304 3.764038 6.131641 5.141300 2.529172 10 O 4.872173 5.476708 3.725371 5.491731 6.711409 11 O 4.335506 5.010312 2.836763 5.095834 6.422878 12 C 6.145955 4.897207 7.234426 6.547822 3.876807 13 N 5.236368 4.293295 6.549232 5.289184 2.989640 14 O 7.251217 6.074048 8.437966 7.503276 4.903304 15 O 6.395084 5.066180 7.278959 6.993289 4.342077 16 H 2.157127 2.466201 1.092600 3.250824 3.898547 17 H 2.126891 3.220208 1.092567 2.618716 4.450810 18 H 2.644967 2.076750 4.059073 2.641851 1.095893 19 H 2.648472 2.084841 4.037352 2.645816 1.091995 20 H 2.772199 3.031855 2.185655 3.601201 4.182542 21 H 2.733611 3.650257 2.181110 3.031204 4.678127 22 H 3.892825 2.606553 4.793722 4.561449 2.155540 23 H 3.900112 2.618345 4.780701 4.567907 2.157403 24 H 5.034069 4.054093 6.364863 5.118094 2.736362 25 H 5.674800 6.284340 4.402951 6.317846 7.573768 26 H 6.160829 5.254431 7.515690 6.116612 3.896069 27 H 5.488918 4.494624 6.670581 5.670656 3.395084 28 H 8.006569 6.773626 9.113080 8.343072 5.700550 6 7 8 9 10 6 C 0.000000 7 C 5.383231 0.000000 8 C 1.514691 6.686161 0.000000 9 C 6.759561 1.530449 8.124063 0.000000 10 O 2.370191 7.473037 1.353883 8.855735 0.000000 11 O 2.431531 7.206336 1.210907 8.691176 2.252617 12 C 7.842567 2.518832 9.103423 1.533160 9.811662 13 N 6.926155 2.472088 8.360022 1.471323 8.922280 14 O 9.051798 3.717725 10.362173 2.383337 11.050408 15 O 7.851507 2.833917 8.980191 2.456172 9.676957 16 H 2.166918 4.622257 2.779649 6.106353 4.031791 17 H 2.162651 5.587707 2.766689 6.925447 4.015846 18 H 5.037132 2.181044 6.429321 2.805159 7.380776 19 H 4.478417 2.180803 5.971351 2.810289 6.651698 20 H 1.097207 4.886962 2.128352 6.252372 2.604028 21 H 1.096887 5.783171 2.131053 7.028412 2.601714 22 H 5.635805 1.094807 6.807527 2.155881 7.710781 23 H 5.151372 1.097291 6.385020 2.161020 7.026061 24 H 7.172340 2.162464 8.559175 1.098728 9.389640 25 H 3.202214 8.298841 1.876618 9.716349 0.977050 26 H 7.916580 3.358214 9.362472 2.053607 9.915524 27 H 6.852437 2.721545 8.231035 2.052903 8.670140 28 H 9.711481 4.396571 10.963027 3.219091 11.636589 11 12 13 14 15 11 O 0.000000 12 C 9.613186 0.000000 13 N 9.093542 2.497189 0.000000 14 O 10.900091 1.357262 2.887446 0.000000 15 O 9.422480 1.211127 3.468237 2.251985 0.000000 16 H 2.797777 7.027234 6.723883 8.295002 6.908547 17 H 2.786272 8.080603 7.356187 9.242598 8.176612 18 H 6.869015 4.177147 3.389376 5.045827 4.770977 19 H 6.691895 4.258550 2.691690 5.143455 4.857306 20 H 3.118499 7.235522 6.360149 8.458569 7.182023 21 H 3.125047 8.235506 6.999624 9.362532 8.382337 22 H 7.156016 2.675894 3.410352 3.934336 2.679707 23 H 6.992495 2.797521 2.721880 4.054533 2.826975 24 H 9.052878 2.126379 2.071979 2.591534 3.131576 25 H 2.281883 10.624913 9.841279 11.888949 10.426724 26 H 10.096307 2.694260 1.018357 2.568625 3.799158 27 H 9.029148 2.695789 1.020323 3.188800 3.417092 28 H 11.470002 1.881386 3.763016 0.977029 2.281760 16 17 18 19 20 16 H 0.000000 17 H 1.773322 0.000000 18 H 4.276173 4.574556 0.000000 19 H 4.446157 4.766016 1.764691 0.000000 20 H 2.528489 3.081325 4.967048 4.158618 0.000000 21 H 3.081019 2.524979 5.204627 4.475893 1.753476 22 H 4.461933 5.597832 2.527810 3.078125 5.214184 23 H 4.629223 5.759243 3.081948 2.529467 4.461864 24 H 6.379452 7.025618 2.560420 3.098228 6.812204 25 H 4.584432 4.566777 8.216833 7.573907 3.489954 26 H 7.700749 8.284960 4.121669 3.590725 7.364846 27 H 6.812127 7.567692 4.038488 3.028515 6.151520 28 H 8.883080 9.946350 5.886121 5.996513 9.071562 21 22 23 24 25 21 H 0.000000 22 H 6.189557 0.000000 23 H 5.600028 1.752504 0.000000 24 H 7.395555 2.529474 3.068088 0.000000 25 H 3.489391 8.460532 7.847011 10.245838 0.000000 26 H 7.948097 4.183367 3.662926 2.345436 10.841315 27 H 6.953223 3.684252 2.545000 2.928151 9.582738 28 H 10.087607 4.472599 4.612314 3.485443 12.445975 26 27 28 26 H 0.000000 27 H 1.634222 0.000000 28 H 3.452384 3.902339 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421732 1.182157 -0.459334 2 8 0 0.360912 0.347557 -0.506883 3 6 0 2.708885 0.456891 -0.803368 4 8 0 1.349703 2.350258 -0.143070 5 6 0 -0.915029 0.916475 -0.135369 6 6 0 3.385094 -0.056564 0.475440 7 6 0 -1.946117 -0.195683 -0.258052 8 6 0 4.702605 -0.745445 0.185791 9 6 0 -3.354705 0.289630 0.092130 10 8 0 5.290531 -1.181705 1.324660 11 8 0 5.195759 -0.903836 -0.908744 12 6 0 -4.391815 -0.796750 -0.215701 13 7 0 -3.419185 0.747269 1.488983 14 8 0 -5.650513 -0.346059 0.018218 15 8 0 -4.165724 -1.925922 -0.590774 16 1 0 2.508019 -0.377189 -1.479930 17 1 0 3.370746 1.162842 -1.310591 18 1 0 -1.137245 1.754330 -0.805892 19 1 0 -0.859212 1.313932 0.880193 20 1 0 2.739464 -0.766303 1.007695 21 1 0 3.573363 0.767099 1.174937 22 1 0 -1.944035 -0.594354 -1.277689 23 1 0 -1.672467 -1.032071 0.397400 24 1 0 -3.611726 1.155723 -0.533191 25 1 0 6.125883 -1.608904 1.052056 26 1 0 -4.350676 1.105138 1.692222 27 1 0 -3.268048 -0.043346 2.115995 28 1 0 -6.249007 -1.094388 -0.172551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3621219 0.1639424 0.1568489 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 969.6960214468 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.804895049 A.U. after 11 cycles Convg = 0.9301D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001712725 RMS 0.000293609 Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.28D-01 RLast= 1.23D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00238 0.00722 0.01384 Eigenvalues --- 0.01428 0.01460 0.02031 0.02039 0.02463 Eigenvalues --- 0.03481 0.03730 0.03971 0.04009 0.04132 Eigenvalues --- 0.04272 0.04335 0.04569 0.04732 0.04861 Eigenvalues --- 0.05316 0.05390 0.05477 0.05520 0.05573 Eigenvalues --- 0.06809 0.08182 0.09282 0.09688 0.11582 Eigenvalues --- 0.12099 0.12667 0.12922 0.13740 0.15986 Eigenvalues --- 0.15993 0.16001 0.16451 0.17666 0.19046 Eigenvalues --- 0.21663 0.21875 0.21967 0.22367 0.22413 Eigenvalues --- 0.24870 0.24996 0.25011 0.25079 0.25867 Eigenvalues --- 0.26593 0.27390 0.27736 0.27979 0.34345 Eigenvalues --- 0.34359 0.34368 0.34371 0.34386 0.34399 Eigenvalues --- 0.34429 0.34452 0.34519 0.34986 0.36856 Eigenvalues --- 0.38192 0.38763 0.43970 0.44074 0.46105 Eigenvalues --- 0.65931 0.76795 0.76976 0.86920 0.92817 Eigenvalues --- 0.93148 0.94181 1.023201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.88489 0.11132 0.07135 -0.11456 0.05101 DIIS coeff's: -0.00401 Cosine: 0.617 > 0.500 Length: 1.471 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01303400 RMS(Int)= 0.00005373 Iteration 2 RMS(Cart)= 0.00015029 RMS(Int)= 0.00002367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002367 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55229 0.00033 0.00168 0.00026 0.00194 2.55423 R2 2.86662 -0.00028 0.00101 -0.00126 -0.00026 2.86636 R3 2.29091 -0.00020 -0.00074 0.00025 -0.00049 2.29042 R4 2.73176 0.00031 0.00211 0.00010 0.00221 2.73397 R5 2.90074 0.00011 0.00037 -0.00015 0.00022 2.90096 R6 2.06471 -0.00001 -0.00037 0.00033 -0.00004 2.06468 R7 2.06465 0.00003 0.00020 -0.00016 0.00004 2.06469 R8 2.87530 -0.00006 -0.00003 -0.00048 -0.00051 2.87479 R9 2.07094 -0.00001 -0.00009 -0.00011 -0.00020 2.07074 R10 2.06357 0.00012 -0.00018 0.00045 0.00027 2.06384 R11 2.86235 -0.00041 0.00108 -0.00189 -0.00081 2.86154 R12 2.07342 -0.00004 -0.00012 -0.00002 -0.00014 2.07328 R13 2.07282 -0.00001 -0.00015 0.00011 -0.00004 2.07277 R14 2.89213 0.00031 0.00079 0.00013 0.00092 2.89305 R15 2.06889 -0.00009 -0.00008 -0.00010 -0.00018 2.06871 R16 2.07358 -0.00011 0.00004 -0.00029 -0.00025 2.07333 R17 2.55847 0.00142 0.00188 0.00130 0.00318 2.56165 R18 2.28828 -0.00021 -0.00068 0.00030 -0.00038 2.28791 R19 2.89725 -0.00016 0.00145 -0.00113 0.00032 2.89758 R20 2.78040 -0.00041 -0.00059 -0.00113 -0.00173 2.77867 R21 2.07630 -0.00009 -0.00027 0.00007 -0.00020 2.07610 R22 1.84636 -0.00109 0.00141 -0.00236 -0.00094 1.84541 R23 2.56485 0.00171 0.00188 0.00178 0.00366 2.56851 R24 2.28870 -0.00056 -0.00068 -0.00005 -0.00073 2.28797 R25 1.92442 -0.00006 0.00009 -0.00027 -0.00018 1.92423 R26 1.92813 -0.00013 0.00005 -0.00037 -0.00031 1.92782 R27 1.84632 -0.00109 0.00141 -0.00233 -0.00092 1.84540 A1 1.94231 0.00019 -0.00024 0.00009 -0.00015 1.94216 A2 2.16268 -0.00051 -0.00022 -0.00137 -0.00159 2.16109 A3 2.17762 0.00032 0.00047 0.00125 0.00172 2.17933 A4 2.02753 -0.00116 -0.00195 -0.00150 -0.00345 2.02408 A5 1.92280 0.00000 -0.00019 0.00020 0.00002 1.92281 A6 1.92775 -0.00003 -0.00094 0.00058 -0.00036 1.92739 A7 1.88639 0.00004 0.00066 -0.00023 0.00045 1.88684 A8 1.91932 0.00004 0.00028 -0.00003 0.00024 1.91955 A9 1.91350 -0.00004 -0.00033 0.00017 -0.00013 1.91336 A10 1.89352 -0.00003 0.00049 -0.00071 -0.00021 1.89331 A11 1.86476 0.00030 0.00116 -0.00093 0.00022 1.86498 A12 1.89929 -0.00002 0.00005 0.00011 0.00015 1.89944 A13 1.91467 -0.00027 -0.00122 -0.00135 -0.00261 1.91206 A14 1.95206 -0.00012 0.00021 0.00022 0.00047 1.95253 A15 1.95591 -0.00004 -0.00006 -0.00006 -0.00011 1.95581 A16 1.87666 0.00013 -0.00020 0.00193 0.00176 1.87842 A17 1.95627 0.00018 0.00044 0.00016 0.00059 1.95686 A18 1.94045 -0.00011 0.00031 -0.00090 -0.00059 1.93986 A19 1.93447 -0.00005 0.00037 -0.00060 -0.00023 1.93424 A20 1.88641 -0.00001 -0.00072 0.00084 0.00011 1.88652 A21 1.89037 -0.00006 -0.00064 0.00039 -0.00026 1.89011 A22 1.85186 0.00005 0.00020 0.00018 0.00038 1.85224 A23 1.95354 -0.00007 0.00119 -0.00187 -0.00068 1.95286 A24 1.91769 -0.00000 -0.00005 0.00060 0.00055 1.91824 A25 1.91769 -0.00007 -0.00075 -0.00065 -0.00140 1.91630 A26 1.90744 0.00012 0.00037 0.00119 0.00155 1.90899 A27 1.91193 0.00000 -0.00063 -0.00019 -0.00082 1.91111 A28 1.85280 0.00003 -0.00020 0.00109 0.00089 1.85370 A29 1.94273 -0.00015 0.00026 -0.00164 -0.00137 1.94135 A30 2.19763 0.00010 0.00009 0.00054 0.00063 2.19825 A31 2.14283 0.00005 -0.00036 0.00110 0.00075 2.14358 A32 1.93045 0.00033 0.00066 0.00078 0.00143 1.93189 A33 1.93499 -0.00028 -0.00009 -0.00083 -0.00093 1.93406 A34 1.91244 -0.00003 0.00046 -0.00109 -0.00062 1.91182 A35 1.96208 0.00003 0.00011 0.00041 0.00052 1.96260 A36 1.86090 -0.00012 -0.00104 0.00077 -0.00027 1.86062 A37 1.85969 0.00006 -0.00017 -0.00006 -0.00021 1.85948 A38 1.85195 0.00002 0.00010 0.00060 0.00070 1.85265 A39 1.93631 -0.00032 0.00011 -0.00233 -0.00208 1.93423 A40 2.20998 0.00020 0.00011 0.00079 0.00104 2.21103 A41 2.13659 0.00011 -0.00070 0.00148 0.00091 2.13750 A42 1.91651 0.00006 -0.00002 0.00097 0.00094 1.91745 A43 1.91337 -0.00003 0.00028 0.00018 0.00046 1.91383 A44 1.85996 0.00005 -0.00002 0.00105 0.00103 1.86099 A45 1.85469 0.00004 -0.00023 0.00118 0.00094 1.85564 D1 3.09307 0.00001 -0.00006 -0.00040 -0.00046 3.09262 D2 -0.01359 -0.00001 -0.00041 0.00050 0.00009 -0.01349 D3 -1.62052 -0.00007 -0.00018 -0.00362 -0.00381 -1.62433 D4 0.50331 -0.00004 -0.00060 -0.00314 -0.00374 0.49957 D5 2.57230 -0.00006 -0.00015 -0.00380 -0.00393 2.56837 D6 1.48578 -0.00007 0.00016 -0.00459 -0.00445 1.48133 D7 -2.67357 -0.00004 -0.00027 -0.00411 -0.00438 -2.67795 D8 -0.60458 -0.00006 0.00019 -0.00477 -0.00457 -0.60915 D9 -3.13795 -0.00010 0.00044 -0.00479 -0.00437 3.14087 D10 1.03469 -0.00012 -0.00060 -0.00457 -0.00514 1.02955 D11 -1.01406 -0.00012 0.00034 -0.00620 -0.00586 -1.01992 D12 -3.10536 -0.00000 -0.00239 0.00403 0.00164 -3.10372 D13 1.06431 -0.00004 -0.00197 0.00348 0.00150 1.06582 D14 -0.99097 0.00000 -0.00267 0.00421 0.00155 -0.98942 D15 1.04900 0.00001 -0.00126 0.00319 0.00192 1.05092 D16 -1.06452 -0.00003 -0.00084 0.00264 0.00179 -1.06273 D17 -3.11981 0.00001 -0.00154 0.00337 0.00184 -3.11797 D18 -1.03149 0.00003 -0.00185 0.00397 0.00212 -1.02937 D19 3.13817 -0.00000 -0.00143 0.00342 0.00198 3.14016 D20 1.08289 0.00004 -0.00213 0.00416 0.00203 1.08492 D21 -3.12713 -0.00018 -0.00493 -0.00611 -0.01104 -3.13817 D22 -1.00458 -0.00008 -0.00371 -0.00544 -0.00914 -1.01372 D23 1.02778 -0.00008 -0.00441 -0.00415 -0.00855 1.01923 D24 -1.05053 -0.00007 -0.00403 -0.00643 -0.01045 -1.06098 D25 1.07203 0.00003 -0.00281 -0.00576 -0.00855 1.06347 D26 3.10439 0.00002 -0.00351 -0.00447 -0.00796 3.09642 D27 1.05842 -0.00002 -0.00408 -0.00382 -0.00792 1.05050 D28 -3.10221 0.00009 -0.00286 -0.00315 -0.00602 -3.10823 D29 -1.06985 0.00008 -0.00356 -0.00186 -0.00543 -1.07529 D30 3.13247 0.00005 0.00020 0.00188 0.00209 3.13455 D31 -0.00978 0.00003 -0.00011 0.00229 0.00218 -0.00760 D32 -1.00633 0.00002 0.00038 0.00143 0.00181 -1.00452 D33 2.13461 -0.00000 0.00007 0.00183 0.00190 2.13651 D34 0.99286 0.00004 -0.00010 0.00227 0.00217 0.99503 D35 -2.14939 0.00002 -0.00041 0.00267 0.00226 -2.14713 D36 3.01270 0.00009 0.00545 0.01248 0.01793 3.03063 D37 -1.08172 0.00017 0.00601 0.01297 0.01898 -1.06274 D38 0.96610 0.00005 0.00606 0.01173 0.01779 0.98389 D39 0.88427 0.00006 0.00447 0.01213 0.01661 0.90087 D40 3.07303 0.00014 0.00503 0.01262 0.01766 3.09068 D41 -1.16233 0.00002 0.00509 0.01139 0.01647 -1.14587 D42 -1.13891 -0.00005 0.00486 0.01026 0.01512 -1.12379 D43 1.04985 0.00003 0.00541 0.01076 0.01617 1.06602 D44 3.09767 -0.00008 0.00547 0.00952 0.01498 3.11266 D45 -3.14109 -0.00001 -0.00036 0.00024 -0.00012 -3.14121 D46 0.00113 0.00001 -0.00006 -0.00015 -0.00021 0.00093 D47 -3.07897 -0.00015 -0.00127 0.00167 0.00042 -3.07855 D48 0.08874 0.00010 0.00114 0.00407 0.00522 0.09396 D49 1.03082 -0.00006 -0.00171 0.00187 0.00016 1.03098 D50 -2.08465 0.00019 0.00070 0.00427 0.00496 -2.07969 D51 -1.00090 -0.00008 -0.00095 0.00125 0.00030 -1.00060 D52 2.16681 0.00017 0.00146 0.00365 0.00510 2.17191 D53 3.09732 -0.00018 -0.00046 -0.00295 -0.00341 3.09391 D54 -1.14804 -0.00010 -0.00033 -0.00102 -0.00135 -1.14939 D55 -1.01498 0.00007 0.00041 -0.00226 -0.00185 -1.01683 D56 1.02284 0.00014 0.00054 -0.00033 0.00022 1.02306 D57 1.01747 -0.00002 -0.00088 -0.00115 -0.00203 1.01544 D58 3.05529 0.00005 -0.00075 0.00079 0.00004 3.05533 D59 -3.11284 0.00015 0.00142 0.00168 0.00313 -3.10971 D60 0.00392 -0.00009 -0.00079 -0.00061 -0.00143 0.00249 Item Value Threshold Converged? Maximum Force 0.001713 0.002500 YES RMS Force 0.000294 0.001667 YES Maximum Displacement 0.055800 0.010000 NO RMS Displacement 0.013001 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351642 0.000000 3 C 1.516812 2.369735 0.000000 4 O 1.212040 2.262676 2.423160 0.000000 5 C 2.373341 1.446755 3.713656 2.676055 0.000000 6 C 2.502600 3.208022 1.535122 3.211140 4.452746 7 C 3.644700 2.384052 4.734505 4.162252 1.521271 8 C 3.859378 4.532936 2.529864 4.574347 5.869181 9 C 4.889664 3.765206 6.133044 5.135267 2.528769 10 O 4.872097 5.479204 3.726366 5.490320 6.713093 11 O 4.336170 5.013448 2.837753 5.096046 6.425952 12 C 6.149212 4.901399 7.240758 6.545258 3.878626 13 N 5.219678 4.281447 6.534432 5.265817 2.976834 14 O 7.253369 6.078175 8.443545 7.498517 4.904379 15 O 6.402646 5.073503 7.290540 6.995134 4.346296 16 H 2.156730 2.465093 1.092579 3.251521 3.898682 17 H 2.127119 3.220322 1.092585 2.621502 4.450131 18 H 2.641396 2.077794 4.056917 2.632621 1.095789 19 H 2.647015 2.084107 4.034942 2.642882 1.092140 20 H 2.772389 3.035292 2.185279 3.599639 4.185936 21 H 2.732747 3.652450 2.181031 3.028773 4.678246 22 H 3.896454 2.611882 4.802246 4.558393 2.155634 23 H 3.897881 2.613752 4.778979 4.564284 2.156048 24 H 5.041412 4.062438 6.373591 5.120725 2.743136 25 H 5.675202 6.287239 4.404567 6.317000 7.575971 26 H 6.144854 5.244282 7.501505 6.092924 3.885085 27 H 5.465779 4.477027 6.649209 5.640858 3.378113 28 H 8.011461 6.780052 9.122270 8.340641 5.703136 6 7 8 9 10 6 C 0.000000 7 C 5.390470 0.000000 8 C 1.514264 6.694415 0.000000 9 C 6.761748 1.530938 8.127911 0.000000 10 O 2.370075 7.482048 1.355567 8.858091 0.000000 11 O 2.431350 7.214884 1.210709 8.697512 2.254406 12 C 7.847361 2.520624 9.111213 1.533331 9.816100 13 N 6.911825 2.470960 8.347210 1.470409 8.907967 14 O 9.054159 3.719834 10.367889 2.383332 11.051593 15 O 7.860907 2.837406 8.993531 2.456629 9.686229 16 H 2.167178 4.624211 2.781178 6.109368 4.033601 17 H 2.162671 5.588034 2.766101 6.925881 4.017258 18 H 5.035199 2.181060 6.428004 2.809530 7.378847 19 H 4.475476 2.180599 5.968187 2.806070 6.647045 20 H 1.097133 4.897306 2.128005 6.256163 2.602533 21 H 1.096865 5.788796 2.130469 7.027387 2.601589 22 H 5.651001 1.094712 6.825173 2.157375 7.730143 23 H 5.157033 1.097158 6.390827 2.160746 7.034012 24 H 7.181255 2.162358 8.569301 1.098623 9.398234 25 H 3.202058 8.308452 1.878191 9.719912 0.976550 26 H 7.901020 3.357696 9.348518 2.053374 9.898756 27 H 6.830707 2.721035 8.211312 2.052292 8.648328 28 H 9.716295 4.400021 10.972093 3.219314 11.640071 11 12 13 14 15 11 O 0.000000 12 C 9.625745 0.000000 13 N 9.082984 2.497015 0.000000 14 O 10.911724 1.359198 2.886540 0.000000 15 O 9.441720 1.210740 3.466553 2.253941 0.000000 16 H 2.801415 7.036563 6.711800 8.304939 6.923546 17 H 2.785178 8.086887 7.340183 9.248371 8.188659 18 H 6.869402 4.187374 3.378749 5.055616 4.784735 19 H 6.690096 4.252297 2.672761 5.135583 4.851435 20 H 3.118803 7.240257 6.348725 8.460697 7.190233 21 H 3.123989 8.235926 6.981397 9.359205 8.387165 22 H 7.174005 2.686620 3.410396 3.943650 2.699201 23 H 6.996860 2.791552 2.727354 4.051641 2.816842 24 H 9.065398 2.126246 2.070960 2.590280 3.132935 25 H 2.284737 10.631503 9.827840 11.892625 10.438723 26 H 10.085640 2.695646 1.018260 2.568518 3.798906 27 H 9.012292 2.696053 1.020157 3.188962 3.414847 28 H 11.486380 1.883352 3.761087 0.976542 2.285159 16 17 18 19 20 16 H 0.000000 17 H 1.773186 0.000000 18 H 4.276508 4.570742 0.000000 19 H 4.442842 4.764831 1.765859 0.000000 20 H 2.527600 3.081001 4.967399 4.155550 0.000000 21 H 3.081061 2.525524 5.199340 4.472289 1.753649 22 H 4.471904 5.602031 2.525227 3.078281 5.233939 23 H 4.623714 5.756134 3.080924 2.529911 4.470930 24 H 6.389418 7.033507 2.572955 3.104208 6.822175 25 H 4.587487 4.568683 8.215785 7.569492 3.488448 26 H 7.690444 8.269561 4.113416 3.572882 7.351890 27 H 6.794009 7.545419 4.024876 3.001362 6.132420 28 H 8.897503 9.956266 5.898649 5.988225 9.075262 21 22 23 24 25 21 H 0.000000 22 H 6.201453 0.000000 23 H 5.606777 1.752908 0.000000 24 H 7.401419 2.524207 3.067683 0.000000 25 H 3.488770 8.481185 7.854721 10.255606 0.000000 26 H 7.927323 4.184354 3.667570 2.344349 10.825663 27 H 6.927257 3.688956 2.551345 2.927350 9.562004 28 H 10.086004 4.486579 4.608415 3.484855 12.452565 26 27 28 26 H 0.000000 27 H 1.634638 0.000000 28 H 3.450766 3.901196 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421539 1.180302 -0.454821 2 8 0 0.360858 0.344571 -0.513536 3 6 0 2.710243 0.459304 -0.801404 4 8 0 1.345591 2.344777 -0.127299 5 6 0 -0.915540 0.913549 -0.139143 6 6 0 3.385642 -0.060732 0.475310 7 6 0 -1.950029 -0.192928 -0.279877 8 6 0 4.705514 -0.743644 0.184511 9 6 0 -3.355808 0.290014 0.086625 10 8 0 5.290047 -1.187681 1.324122 11 8 0 5.203286 -0.891984 -0.909123 12 6 0 -4.396836 -0.794876 -0.214004 13 7 0 -3.404679 0.743083 1.484639 14 8 0 -5.653490 -0.341123 0.035689 15 8 0 -4.176431 -1.924238 -0.590641 16 1 0 2.511307 -0.370892 -1.483261 17 1 0 3.371921 1.169002 -1.303653 18 1 0 -1.132108 1.761191 -0.798959 19 1 0 -0.859901 1.295528 0.882505 20 1 0 2.740699 -0.775754 1.001135 21 1 0 3.570071 0.758934 1.180467 22 1 0 -1.952562 -0.572439 -1.306697 23 1 0 -1.675977 -1.041344 0.359531 24 1 0 -3.619220 1.158207 -0.532914 25 1 0 6.127332 -1.610803 1.052882 26 1 0 -4.332767 1.102712 1.699516 27 1 0 -3.247115 -0.049120 2.107782 28 1 0 -6.256164 -1.087308 -0.147683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3660981 0.1638007 0.1567633 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 969.6410032477 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.804919014 A.U. after 10 cycles Convg = 0.8639D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000685289 RMS 0.000128283 Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 6.06D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00230 0.00295 0.00721 0.01208 Eigenvalues --- 0.01414 0.01443 0.02036 0.02045 0.02296 Eigenvalues --- 0.03600 0.03732 0.03968 0.04010 0.04130 Eigenvalues --- 0.04272 0.04310 0.04570 0.04749 0.04903 Eigenvalues --- 0.05327 0.05406 0.05492 0.05522 0.05681 Eigenvalues --- 0.06806 0.08185 0.09283 0.09680 0.11590 Eigenvalues --- 0.12093 0.12639 0.12921 0.13773 0.15970 Eigenvalues --- 0.15998 0.16007 0.16517 0.17659 0.19173 Eigenvalues --- 0.21316 0.21867 0.21975 0.22376 0.22900 Eigenvalues --- 0.24845 0.24995 0.25039 0.25136 0.26370 Eigenvalues --- 0.26599 0.27423 0.27755 0.28571 0.34336 Eigenvalues --- 0.34364 0.34368 0.34370 0.34390 0.34418 Eigenvalues --- 0.34453 0.34501 0.34551 0.35389 0.37348 Eigenvalues --- 0.37996 0.38788 0.43828 0.44055 0.45590 Eigenvalues --- 0.64680 0.71409 0.76828 0.86310 0.92827 Eigenvalues --- 0.93358 0.94162 1.025751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.08219 -0.00354 -0.02563 -0.04092 -0.00796 DIIS coeff's: -0.01447 0.01033 Cosine: 0.842 > 0.500 Length: 1.162 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01072430 RMS(Int)= 0.00002694 Iteration 2 RMS(Cart)= 0.00004980 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55423 -0.00018 0.00114 -0.00014 0.00100 2.55524 R2 2.86636 -0.00029 0.00018 -0.00079 -0.00061 2.86575 R3 2.29042 0.00012 -0.00058 0.00046 -0.00012 2.29031 R4 2.73397 -0.00007 0.00153 -0.00028 0.00126 2.73523 R5 2.90096 0.00007 -0.00000 0.00029 0.00029 2.90125 R6 2.06468 -0.00001 -0.00012 0.00007 -0.00005 2.06462 R7 2.06469 0.00004 0.00004 0.00009 0.00013 2.06482 R8 2.87479 0.00014 -0.00027 0.00053 0.00026 2.87505 R9 2.07074 -0.00003 -0.00019 -0.00002 -0.00021 2.07053 R10 2.06384 -0.00009 -0.00010 -0.00011 -0.00021 2.06363 R11 2.86154 -0.00024 0.00012 -0.00085 -0.00073 2.86081 R12 2.07328 -0.00001 -0.00009 0.00001 -0.00007 2.07321 R13 2.07277 0.00001 -0.00008 0.00008 -0.00000 2.07277 R14 2.89305 0.00018 0.00023 0.00074 0.00097 2.89402 R15 2.06871 -0.00000 -0.00001 -0.00004 -0.00004 2.06866 R16 2.07333 -0.00001 0.00000 -0.00010 -0.00010 2.07323 R17 2.56165 0.00022 0.00111 0.00084 0.00194 2.56359 R18 2.28791 -0.00023 -0.00062 0.00021 -0.00041 2.28750 R19 2.89758 -0.00031 0.00061 -0.00100 -0.00040 2.89718 R20 2.77867 0.00003 -0.00077 0.00011 -0.00066 2.77802 R21 2.07610 -0.00002 -0.00011 0.00000 -0.00010 2.07599 R22 1.84541 -0.00067 -0.00030 -0.00062 -0.00092 1.84449 R23 2.56851 0.00042 0.00128 0.00109 0.00237 2.57088 R24 2.28797 -0.00039 -0.00067 -0.00003 -0.00070 2.28727 R25 1.92423 -0.00004 -0.00001 -0.00014 -0.00015 1.92408 R26 1.92782 -0.00000 -0.00003 -0.00008 -0.00011 1.92771 R27 1.84540 -0.00069 -0.00030 -0.00063 -0.00093 1.84447 A1 1.94216 0.00007 -0.00075 0.00071 -0.00004 1.94212 A2 2.16109 0.00002 0.00006 -0.00032 -0.00026 2.16083 A3 2.17933 -0.00009 0.00069 -0.00034 0.00035 2.17968 A4 2.02408 -0.00034 -0.00042 -0.00179 -0.00221 2.02187 A5 1.92281 -0.00001 -0.00020 0.00017 -0.00004 1.92278 A6 1.92739 -0.00002 -0.00031 0.00002 -0.00029 1.92711 A7 1.88684 0.00003 0.00004 0.00044 0.00048 1.88732 A8 1.91955 0.00004 0.00015 0.00027 0.00042 1.91998 A9 1.91336 -0.00003 -0.00005 -0.00027 -0.00032 1.91304 A10 1.89331 -0.00002 0.00038 -0.00064 -0.00026 1.89305 A11 1.86498 0.00003 -0.00039 0.00046 0.00007 1.86505 A12 1.89944 -0.00002 -0.00056 0.00038 -0.00018 1.89926 A13 1.91206 0.00003 -0.00045 0.00011 -0.00034 1.91173 A14 1.95253 -0.00000 0.00048 -0.00028 0.00019 1.95272 A15 1.95581 -0.00004 0.00036 -0.00059 -0.00023 1.95557 A16 1.87842 -0.00000 0.00052 -0.00005 0.00046 1.87888 A17 1.95686 0.00005 -0.00004 0.00048 0.00044 1.95730 A18 1.93986 -0.00003 0.00017 -0.00047 -0.00031 1.93955 A19 1.93424 -0.00002 0.00017 -0.00048 -0.00031 1.93393 A20 1.88652 0.00001 -0.00023 0.00049 0.00026 1.88678 A21 1.89011 -0.00001 -0.00025 0.00012 -0.00013 1.88998 A22 1.85224 0.00001 0.00018 -0.00013 0.00004 1.85228 A23 1.95286 0.00014 0.00011 0.00048 0.00059 1.95344 A24 1.91824 -0.00007 0.00008 -0.00079 -0.00071 1.91753 A25 1.91630 -0.00002 0.00000 0.00018 0.00018 1.91648 A26 1.90899 -0.00006 -0.00005 -0.00038 -0.00044 1.90856 A27 1.91111 -0.00002 -0.00020 0.00049 0.00028 1.91139 A28 1.85370 0.00002 0.00006 0.00000 0.00006 1.85376 A29 1.94135 0.00007 -0.00053 0.00011 -0.00043 1.94093 A30 2.19825 0.00015 0.00062 0.00015 0.00077 2.19902 A31 2.14358 -0.00022 -0.00009 -0.00026 -0.00034 2.14324 A32 1.93189 -0.00004 -0.00045 0.00026 -0.00019 1.93170 A33 1.93406 0.00012 0.00013 0.00046 0.00058 1.93465 A34 1.91182 -0.00003 0.00020 -0.00048 -0.00029 1.91154 A35 1.96260 -0.00008 0.00006 -0.00045 -0.00039 1.96221 A36 1.86062 0.00001 -0.00031 -0.00013 -0.00045 1.86018 A37 1.85948 0.00002 0.00040 0.00031 0.00071 1.86019 A38 1.85265 -0.00013 -0.00010 -0.00030 -0.00040 1.85225 A39 1.93423 0.00004 -0.00064 -0.00009 -0.00077 1.93346 A40 2.21103 0.00011 0.00080 0.00003 0.00079 2.21181 A41 2.13750 -0.00015 -0.00004 0.00006 -0.00002 2.13748 A42 1.91745 -0.00001 0.00027 0.00013 0.00040 1.91785 A43 1.91383 0.00006 0.00039 0.00034 0.00073 1.91456 A44 1.86099 -0.00001 0.00014 0.00026 0.00040 1.86139 A45 1.85564 -0.00015 -0.00010 -0.00035 -0.00044 1.85519 D1 3.09262 0.00003 -0.00031 0.00121 0.00090 3.09352 D2 -0.01349 -0.00000 -0.00022 -0.00031 -0.00053 -0.01403 D3 -1.62433 -0.00009 -0.00090 -0.00555 -0.00646 -1.63079 D4 0.49957 -0.00006 -0.00106 -0.00509 -0.00614 0.49343 D5 2.56837 -0.00007 -0.00075 -0.00559 -0.00633 2.56203 D6 1.48133 -0.00006 -0.00101 -0.00401 -0.00502 1.47632 D7 -2.67795 -0.00002 -0.00116 -0.00354 -0.00470 -2.68265 D8 -0.60915 -0.00004 -0.00085 -0.00404 -0.00489 -0.61405 D9 3.14087 -0.00010 -0.00114 -0.00517 -0.00631 3.13455 D10 1.02955 -0.00011 -0.00117 -0.00531 -0.00648 1.02307 D11 -1.01992 -0.00012 -0.00121 -0.00553 -0.00674 -1.02667 D12 -3.10372 0.00000 0.00001 0.00068 0.00068 -3.10303 D13 1.06582 -0.00003 0.00021 0.00005 0.00026 1.06607 D14 -0.98942 0.00000 -0.00022 0.00082 0.00060 -0.98882 D15 1.05092 0.00000 0.00042 0.00037 0.00079 1.05171 D16 -1.06273 -0.00002 0.00063 -0.00026 0.00036 -1.06237 D17 -3.11797 0.00001 0.00020 0.00051 0.00071 -3.11726 D18 -1.02937 0.00002 -0.00010 0.00115 0.00105 -1.02832 D19 3.14016 -0.00001 0.00010 0.00052 0.00063 3.14079 D20 1.08492 0.00002 -0.00032 0.00130 0.00097 1.08589 D21 -3.13817 0.00005 -0.00027 0.00145 0.00118 -3.13699 D22 -1.01372 0.00002 -0.00021 0.00073 0.00053 -1.01319 D23 1.01923 -0.00001 -0.00009 0.00038 0.00029 1.01952 D24 -1.06098 0.00005 -0.00092 0.00204 0.00112 -1.05986 D25 1.06347 0.00001 -0.00087 0.00133 0.00046 1.06394 D26 3.09642 -0.00001 -0.00074 0.00098 0.00023 3.09665 D27 1.05050 0.00002 0.00033 0.00135 0.00168 1.05218 D28 -3.10823 -0.00001 0.00038 0.00064 0.00103 -3.10720 D29 -1.07529 -0.00004 0.00051 0.00029 0.00080 -1.07449 D30 3.13455 0.00003 0.00041 0.00238 0.00279 3.13734 D31 -0.00760 0.00002 0.00044 0.00192 0.00235 -0.00525 D32 -1.00452 0.00003 0.00043 0.00244 0.00287 -1.00165 D33 2.13651 0.00002 0.00046 0.00197 0.00244 2.13894 D34 0.99503 0.00004 0.00039 0.00259 0.00299 0.99802 D35 -2.14713 0.00002 0.00042 0.00213 0.00255 -2.14458 D36 3.03063 -0.00005 -0.00010 -0.00523 -0.00533 3.02530 D37 -1.06274 -0.00009 -0.00026 -0.00528 -0.00554 -1.06828 D38 0.98389 -0.00002 0.00043 -0.00493 -0.00450 0.97940 D39 0.90087 -0.00001 -0.00024 -0.00428 -0.00452 0.89635 D40 3.09068 -0.00005 -0.00039 -0.00434 -0.00473 3.08595 D41 -1.14587 0.00002 0.00029 -0.00398 -0.00369 -1.14955 D42 -1.12379 0.00001 -0.00016 -0.00434 -0.00451 -1.12830 D43 1.06602 -0.00003 -0.00032 -0.00440 -0.00472 1.06130 D44 3.11266 0.00004 0.00037 -0.00404 -0.00368 3.10898 D45 -3.14121 -0.00000 -0.00016 0.00002 -0.00014 -3.14135 D46 0.00093 0.00001 -0.00018 0.00047 0.00028 0.00121 D47 -3.07855 0.00007 0.00058 0.00381 0.00439 -3.07416 D48 0.09396 0.00009 0.00089 0.00377 0.00466 0.09862 D49 1.03098 -0.00000 0.00072 0.00334 0.00405 1.03504 D50 -2.07969 0.00002 0.00102 0.00331 0.00433 -2.07536 D51 -1.00060 0.00001 0.00038 0.00329 0.00368 -0.99693 D52 2.17191 0.00004 0.00069 0.00326 0.00395 2.17586 D53 3.09391 0.00001 -0.00058 -0.00040 -0.00098 3.09293 D54 -1.14939 0.00003 -0.00003 0.00020 0.00017 -1.14922 D55 -1.01683 -0.00001 -0.00103 -0.00004 -0.00107 -1.01790 D56 1.02306 0.00001 -0.00047 0.00056 0.00008 1.02314 D57 1.01544 -0.00003 -0.00113 -0.00026 -0.00139 1.01406 D58 3.05533 -0.00001 -0.00058 0.00034 -0.00024 3.05509 D59 -3.10971 0.00002 0.00046 0.00039 0.00084 -3.10887 D60 0.00249 0.00001 0.00017 0.00042 0.00060 0.00309 Item Value Threshold Converged? Maximum Force 0.000685 0.002500 YES RMS Force 0.000128 0.001667 YES Maximum Displacement 0.039200 0.010000 NO RMS Displacement 0.010734 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.352173 0.000000 3 C 1.516491 2.369855 0.000000 4 O 1.211977 2.262940 2.423032 0.000000 5 C 2.372720 1.447421 3.713413 2.673929 0.000000 6 C 2.502431 3.211814 1.535275 3.208892 4.455869 7 C 3.644953 2.384758 4.736003 4.160607 1.521410 8 C 3.859026 4.535778 2.530047 4.572336 5.871814 9 C 4.890217 3.766734 6.134681 5.133584 2.529811 10 O 4.872134 5.482884 3.727225 5.488335 6.716637 11 O 4.336683 5.016072 2.838753 5.095440 6.428508 12 C 6.148880 4.901873 7.242056 6.542478 3.878807 13 N 5.226063 4.286183 6.540655 5.272705 2.981619 14 O 7.253071 6.079265 8.444916 7.495288 4.904956 15 O 6.403324 5.074470 7.293326 6.993411 4.346944 16 H 2.156221 2.463163 1.092552 3.251803 3.897537 17 H 2.127248 3.219446 1.092655 2.623084 4.448713 18 H 2.637380 2.078158 4.053760 2.624572 1.095676 19 H 2.648225 2.084361 4.035340 2.645094 1.092028 20 H 2.772121 3.040531 2.185162 3.596659 4.190902 21 H 2.732107 3.656490 2.180941 3.025136 4.681171 22 H 3.894563 2.611592 4.802076 4.553727 2.155223 23 H 3.900570 2.614606 4.783078 4.566263 2.156264 24 H 5.038104 4.062312 6.371629 5.113405 2.742057 25 H 5.674784 6.290106 4.404953 6.314788 7.578844 26 H 6.149855 5.248277 7.506602 6.097902 3.888796 27 H 5.475636 4.483313 6.658910 5.652509 3.384371 28 H 8.010787 6.780614 9.123552 8.336965 5.703198 6 7 8 9 10 6 C 0.000000 7 C 5.399794 0.000000 8 C 1.513876 6.703327 0.000000 9 C 6.770801 1.531450 8.136761 0.000000 10 O 2.370229 7.493767 1.356595 8.869943 0.000000 11 O 2.431275 7.221928 1.210490 8.704535 2.254925 12 C 7.859999 2.520709 9.124007 1.533121 9.834296 13 N 6.923529 2.471601 8.358105 1.470062 8.920786 14 O 9.067015 3.720664 10.381045 2.383525 11.070601 15 O 7.877063 2.838104 9.010270 2.456594 9.709465 16 H 2.167598 4.623520 2.782250 6.109220 4.034627 17 H 2.162620 5.586591 2.765740 6.924606 4.018618 18 H 5.033414 2.181231 6.426265 2.810226 7.377505 19 H 4.477173 2.180472 5.969217 2.807654 6.648088 20 H 1.097093 4.911026 2.127833 6.269398 2.601341 21 H 1.096863 5.798567 2.130030 7.036895 2.602551 22 H 5.659779 1.094689 6.833986 2.157489 7.742366 23 H 5.171185 1.097106 6.404325 2.161366 7.051190 24 H 7.184697 2.162558 8.572923 1.098569 9.404012 25 H 3.201548 8.319197 1.878460 9.730890 0.976061 26 H 7.911588 3.358362 9.358544 2.053284 9.910900 27 H 6.848080 2.722148 8.227536 2.052443 8.667550 28 H 9.730707 4.400401 10.987130 3.218884 11.662074 11 12 13 14 15 11 O 0.000000 12 C 9.634897 0.000000 13 N 9.092422 2.496230 0.000000 14 O 10.921048 1.360451 2.887650 0.000000 15 O 9.454011 1.210370 3.464387 2.254724 0.000000 16 H 2.804327 7.035187 6.714093 8.303984 6.923021 17 H 2.784697 8.083607 7.346322 9.244826 8.186203 18 H 6.868602 4.185860 3.384233 5.053454 4.783820 19 H 6.691549 4.254377 2.679226 5.138855 4.853498 20 H 3.119465 7.259347 6.361311 8.480178 7.213895 21 H 3.123034 8.249633 6.995778 9.373038 8.404619 22 H 7.180738 2.684387 3.410463 3.941785 2.697741 23 H 7.007321 2.794047 2.726286 4.055664 2.820064 24 H 9.068322 2.125685 2.071152 2.588004 3.133483 25 H 2.284802 10.648674 9.839631 11.910669 10.460979 26 H 10.094247 2.695547 1.018180 2.570015 3.797270 27 H 9.025818 2.695810 1.020098 3.191910 3.412230 28 H 11.496854 1.883785 3.760779 0.976050 2.285638 16 17 18 19 20 16 H 0.000000 17 H 1.773054 0.000000 18 H 4.275633 4.565257 0.000000 19 H 4.440846 4.766612 1.765977 0.000000 20 H 2.527670 3.080817 4.968337 4.156181 0.000000 21 H 3.081204 2.525517 5.195009 4.475447 1.753642 22 H 4.470957 5.596959 2.525000 3.077768 5.248931 23 H 4.623068 5.758144 3.081072 2.529621 4.489453 24 H 6.388278 7.027831 2.571626 3.102973 6.830200 25 H 4.588362 4.569393 8.214101 7.569925 3.487028 26 H 7.692219 8.274247 4.117645 3.578202 7.363722 27 H 6.797481 7.555632 4.031123 3.010353 6.150309 28 H 8.896084 9.951988 5.895797 5.991076 9.097143 21 22 23 24 25 21 H 0.000000 22 H 6.209397 0.000000 23 H 5.623234 1.752890 0.000000 24 H 7.403238 2.525445 3.067927 0.000000 25 H 3.488784 8.492571 7.870568 10.260853 0.000000 26 H 7.940116 4.184469 3.667258 2.344417 10.836891 27 H 6.949539 3.688538 2.550885 2.927719 9.579801 28 H 10.101664 4.484089 4.612372 3.482646 12.473653 26 27 28 26 H 0.000000 27 H 1.634770 0.000000 28 H 3.450767 3.902422 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420730 1.169616 -0.461657 2 8 0 0.360311 0.332038 -0.510104 3 6 0 2.708851 0.447015 -0.805655 4 8 0 1.344022 2.337072 -0.145349 5 6 0 -0.914937 0.906360 -0.137378 6 6 0 3.393139 -0.053336 0.474371 7 6 0 -1.952719 -0.197850 -0.273083 8 6 0 4.713145 -0.736252 0.186224 9 6 0 -3.358020 0.290386 0.090368 10 8 0 5.303371 -1.165728 1.329699 11 8 0 5.207283 -0.896886 -0.907079 12 6 0 -4.401974 -0.790708 -0.212709 13 7 0 -3.409295 0.743414 1.487945 14 8 0 -5.658738 -0.329419 0.029328 15 8 0 -4.185444 -1.922031 -0.584487 16 1 0 2.507649 -0.392926 -1.474749 17 1 0 3.366237 1.150819 -1.321794 18 1 0 -1.129162 1.751850 -0.800523 19 1 0 -0.857596 1.291867 0.882731 20 1 0 2.752972 -0.762514 1.013692 21 1 0 3.579028 0.776789 1.166791 22 1 0 -1.955846 -0.581471 -1.298348 23 1 0 -1.681129 -1.044314 0.369863 24 1 0 -3.616893 1.158966 -0.530444 25 1 0 6.140106 -1.589878 1.060133 26 1 0 -4.336252 1.107218 1.700281 27 1 0 -3.256244 -0.048865 2.112020 28 1 0 -6.263539 -1.073194 -0.154215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3743141 0.1633554 0.1564972 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 969.3927969035 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.804925402 A.U. after 10 cycles Convg = 0.6206D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000450222 RMS 0.000094927 Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.66D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00226 0.00230 0.00303 0.00606 0.00731 Eigenvalues --- 0.01412 0.01441 0.02036 0.02080 0.02183 Eigenvalues --- 0.03623 0.03730 0.03970 0.04010 0.04142 Eigenvalues --- 0.04267 0.04322 0.04580 0.04748 0.04941 Eigenvalues --- 0.05325 0.05482 0.05497 0.05527 0.05691 Eigenvalues --- 0.06809 0.08201 0.09285 0.09668 0.11571 Eigenvalues --- 0.12098 0.12666 0.12950 0.13783 0.15997 Eigenvalues --- 0.16006 0.16050 0.16456 0.17627 0.19583 Eigenvalues --- 0.21852 0.21936 0.22099 0.22324 0.23618 Eigenvalues --- 0.24778 0.24968 0.25046 0.25144 0.26305 Eigenvalues --- 0.27410 0.27752 0.28062 0.30905 0.34325 Eigenvalues --- 0.34365 0.34367 0.34374 0.34391 0.34441 Eigenvalues --- 0.34473 0.34513 0.34565 0.35542 0.36282 Eigenvalues --- 0.38331 0.38656 0.44029 0.44114 0.50985 Eigenvalues --- 0.67143 0.72520 0.76827 0.86122 0.92889 Eigenvalues --- 0.93253 0.94280 1.019061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.35865 -0.18835 -0.14241 -0.02104 -0.01680 DIIS coeff's: 0.01810 -0.01369 0.00553 Cosine: 0.921 > 0.500 Length: 1.041 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01222788 RMS(Int)= 0.00003985 Iteration 2 RMS(Cart)= 0.00006656 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55524 -0.00045 0.00024 -0.00011 0.00013 2.55537 R2 2.86575 -0.00015 -0.00061 -0.00035 -0.00096 2.86479 R3 2.29031 0.00018 -0.00009 0.00025 0.00016 2.29046 R4 2.73523 -0.00036 0.00039 -0.00018 0.00021 2.73544 R5 2.90125 0.00001 0.00013 0.00014 0.00027 2.90152 R6 2.06462 0.00000 0.00001 -0.00002 -0.00001 2.06461 R7 2.06482 0.00002 0.00004 0.00010 0.00014 2.06496 R8 2.87505 0.00002 0.00004 0.00014 0.00019 2.87524 R9 2.07053 -0.00002 -0.00014 -0.00008 -0.00021 2.07031 R10 2.06363 0.00000 -0.00002 -0.00000 -0.00002 2.06361 R11 2.86081 -0.00011 -0.00073 -0.00033 -0.00106 2.85975 R12 2.07321 0.00001 -0.00006 0.00004 -0.00002 2.07319 R13 2.07277 0.00001 -0.00001 0.00003 0.00002 2.07279 R14 2.89402 -0.00013 0.00048 -0.00030 0.00018 2.89420 R15 2.06866 0.00002 -0.00004 0.00006 0.00002 2.06869 R16 2.07323 0.00001 -0.00009 0.00001 -0.00009 2.07314 R17 2.56359 -0.00043 0.00062 0.00038 0.00100 2.56459 R18 2.28750 -0.00002 -0.00022 0.00002 -0.00021 2.28729 R19 2.89718 -0.00021 -0.00045 -0.00051 -0.00096 2.89622 R20 2.77802 0.00012 -0.00055 0.00022 -0.00032 2.77769 R21 2.07599 0.00000 -0.00006 -0.00000 -0.00007 2.07593 R22 1.84449 -0.00024 -0.00111 -0.00013 -0.00124 1.84324 R23 2.57088 -0.00034 0.00087 0.00060 0.00147 2.57235 R24 2.28727 0.00001 -0.00039 -0.00001 -0.00040 2.28687 R25 1.92408 0.00001 -0.00009 -0.00002 -0.00010 1.92398 R26 1.92771 0.00001 -0.00010 -0.00001 -0.00010 1.92760 R27 1.84447 -0.00025 -0.00111 -0.00015 -0.00126 1.84321 A1 1.94212 0.00007 0.00006 0.00039 0.00045 1.94257 A2 2.16083 0.00010 -0.00033 0.00029 -0.00004 2.16079 A3 2.17968 -0.00017 0.00028 -0.00074 -0.00046 2.17923 A4 2.02187 0.00016 -0.00085 0.00019 -0.00066 2.02122 A5 1.92278 -0.00000 0.00004 0.00003 0.00007 1.92285 A6 1.92711 0.00002 -0.00008 0.00029 0.00021 1.92731 A7 1.88732 -0.00000 0.00014 0.00006 0.00020 1.88753 A8 1.91998 0.00001 0.00017 0.00026 0.00043 1.92041 A9 1.91304 -0.00001 -0.00010 -0.00041 -0.00051 1.91253 A10 1.89305 -0.00001 -0.00018 -0.00025 -0.00042 1.89263 A11 1.86505 -0.00003 -0.00004 0.00015 0.00011 1.86516 A12 1.89926 0.00002 -0.00014 0.00033 0.00019 1.89945 A13 1.91173 0.00003 -0.00045 0.00019 -0.00026 1.91147 A14 1.95272 0.00000 0.00012 -0.00007 0.00004 1.95276 A15 1.95557 -0.00000 -0.00009 -0.00024 -0.00033 1.95525 A16 1.87888 -0.00002 0.00058 -0.00033 0.00025 1.87913 A17 1.95730 -0.00003 0.00027 0.00005 0.00033 1.95763 A18 1.93955 0.00003 -0.00028 0.00025 -0.00003 1.93952 A19 1.93393 -0.00002 -0.00021 -0.00036 -0.00058 1.93336 A20 1.88678 0.00000 0.00018 0.00010 0.00028 1.88706 A21 1.88998 0.00003 -0.00005 0.00016 0.00011 1.89008 A22 1.85228 -0.00002 0.00009 -0.00021 -0.00012 1.85216 A23 1.95344 -0.00005 -0.00002 -0.00010 -0.00011 1.95333 A24 1.91753 0.00003 -0.00018 0.00011 -0.00008 1.91746 A25 1.91648 0.00002 -0.00006 0.00013 0.00007 1.91654 A26 1.90856 0.00000 0.00001 -0.00009 -0.00007 1.90848 A27 1.91139 0.00001 0.00004 -0.00005 -0.00002 1.91138 A28 1.85376 -0.00001 0.00022 0.00001 0.00023 1.85399 A29 1.94093 0.00011 -0.00027 0.00032 0.00004 1.94097 A30 2.19902 0.00007 0.00047 0.00017 0.00063 2.19965 A31 2.14324 -0.00017 -0.00019 -0.00048 -0.00067 2.14256 A32 1.93170 0.00000 0.00012 0.00007 0.00019 1.93189 A33 1.93465 -0.00000 0.00007 -0.00018 -0.00011 1.93453 A34 1.91154 0.00001 -0.00029 0.00008 -0.00020 1.91133 A35 1.96221 -0.00001 -0.00014 -0.00030 -0.00045 1.96176 A36 1.86018 0.00002 -0.00010 0.00037 0.00027 1.86045 A37 1.86019 -0.00000 0.00033 -0.00001 0.00032 1.86051 A38 1.85225 -0.00010 0.00017 -0.00058 -0.00041 1.85184 A39 1.93346 0.00011 -0.00049 0.00028 -0.00024 1.93322 A40 2.21181 0.00009 0.00055 0.00032 0.00084 2.21265 A41 2.13748 -0.00020 0.00001 -0.00062 -0.00064 2.13684 A42 1.91785 -0.00002 0.00030 -0.00008 0.00022 1.91807 A43 1.91456 -0.00002 0.00032 -0.00003 0.00028 1.91485 A44 1.86139 0.00001 0.00035 0.00009 0.00044 1.86183 A45 1.85519 -0.00011 0.00025 -0.00065 -0.00040 1.85480 D1 3.09352 -0.00001 0.00023 -0.00061 -0.00039 3.09314 D2 -0.01403 0.00003 -0.00013 0.00126 0.00113 -0.01290 D3 -1.63079 -0.00006 -0.00300 -0.00617 -0.00917 -1.63995 D4 0.49343 -0.00004 -0.00281 -0.00563 -0.00844 0.48498 D5 2.56203 -0.00004 -0.00298 -0.00573 -0.00871 2.55332 D6 1.47632 -0.00009 -0.00265 -0.00804 -0.01069 1.46563 D7 -2.68265 -0.00007 -0.00246 -0.00750 -0.00996 -2.69262 D8 -0.61405 -0.00008 -0.00263 -0.00760 -0.01023 -0.62428 D9 3.13455 -0.00010 -0.00316 -0.00647 -0.00963 3.12493 D10 1.02307 -0.00010 -0.00319 -0.00665 -0.00985 1.01322 D11 -1.02667 -0.00010 -0.00355 -0.00656 -0.01011 -1.03677 D12 -3.10303 0.00001 0.00090 0.00109 0.00199 -3.10104 D13 1.06607 0.00001 0.00068 0.00074 0.00142 1.06749 D14 -0.98882 0.00002 0.00087 0.00107 0.00195 -0.98688 D15 1.05171 -0.00001 0.00086 0.00053 0.00140 1.05311 D16 -1.06237 -0.00001 0.00064 0.00018 0.00082 -1.06154 D17 -3.11726 -0.00001 0.00084 0.00052 0.00135 -3.11591 D18 -1.02832 -0.00000 0.00104 0.00093 0.00197 -1.02635 D19 3.14079 -0.00000 0.00082 0.00058 0.00139 -3.14101 D20 1.08589 0.00000 0.00101 0.00091 0.00192 1.08781 D21 -3.13699 0.00000 -0.00057 -0.00223 -0.00280 -3.13979 D22 -1.01319 -0.00001 -0.00069 -0.00233 -0.00302 -1.01622 D23 1.01952 0.00001 -0.00056 -0.00219 -0.00275 1.01677 D24 -1.05986 0.00001 -0.00071 -0.00178 -0.00248 -1.06235 D25 1.06394 -0.00000 -0.00082 -0.00188 -0.00271 1.06123 D26 3.09665 0.00001 -0.00070 -0.00174 -0.00243 3.09422 D27 1.05218 -0.00001 0.00005 -0.00242 -0.00237 1.04982 D28 -3.10720 -0.00003 -0.00007 -0.00252 -0.00259 -3.10979 D29 -1.07449 -0.00001 0.00006 -0.00238 -0.00232 -1.07680 D30 3.13734 0.00000 0.00136 0.00201 0.00337 3.14071 D31 -0.00525 0.00002 0.00126 0.00321 0.00447 -0.00078 D32 -1.00165 0.00003 0.00131 0.00244 0.00375 -0.99790 D33 2.13894 0.00004 0.00121 0.00364 0.00485 2.14379 D34 0.99802 0.00002 0.00148 0.00233 0.00381 1.00182 D35 -2.14458 0.00004 0.00139 0.00352 0.00491 -2.13966 D36 3.02530 0.00001 0.00007 -0.00045 -0.00038 3.02492 D37 -1.06828 -0.00001 0.00003 -0.00093 -0.00090 -1.06919 D38 0.97940 -0.00001 0.00029 -0.00099 -0.00070 0.97869 D39 0.89635 0.00001 0.00030 -0.00046 -0.00016 0.89619 D40 3.08595 -0.00001 0.00026 -0.00094 -0.00068 3.08527 D41 -1.14955 -0.00002 0.00052 -0.00100 -0.00048 -1.15004 D42 -1.12830 0.00002 0.00000 -0.00039 -0.00039 -1.12868 D43 1.06130 -0.00000 -0.00004 -0.00087 -0.00091 1.06039 D44 3.10898 -0.00001 0.00022 -0.00093 -0.00071 3.10827 D45 -3.14135 0.00002 -0.00003 0.00092 0.00089 -3.14045 D46 0.00121 0.00000 0.00006 -0.00023 -0.00017 0.00104 D47 -3.07416 0.00000 0.00190 0.00352 0.00541 -3.06875 D48 0.09862 0.00005 0.00243 0.00455 0.00698 0.10561 D49 1.03504 0.00002 0.00182 0.00393 0.00575 1.04078 D50 -2.07536 0.00006 0.00235 0.00496 0.00732 -2.06805 D51 -0.99693 0.00002 0.00156 0.00388 0.00543 -0.99149 D52 2.17586 0.00006 0.00209 0.00491 0.00701 2.18286 D53 3.09293 0.00001 -0.00093 -0.00002 -0.00095 3.09198 D54 -1.14922 0.00000 -0.00014 0.00002 -0.00012 -1.14934 D55 -1.01790 -0.00000 -0.00082 -0.00030 -0.00112 -1.01901 D56 1.02314 -0.00001 -0.00003 -0.00025 -0.00029 1.02285 D57 1.01406 0.00001 -0.00081 -0.00002 -0.00083 1.01322 D58 3.05509 -0.00000 -0.00002 0.00002 -0.00000 3.05509 D59 -3.10887 0.00003 0.00063 0.00095 0.00157 -3.10730 D60 0.00309 -0.00001 0.00012 -0.00001 0.00011 0.00320 Item Value Threshold Converged? Maximum Force 0.000450 0.002500 YES RMS Force 0.000095 0.001667 YES Maximum Displacement 0.039783 0.010000 NO RMS Displacement 0.012231 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.352242 0.000000 3 C 1.515984 2.369842 0.000000 4 O 1.212060 2.263048 2.422356 0.000000 5 C 2.372387 1.447534 3.713058 2.673240 0.000000 6 C 2.502196 3.217147 1.535418 3.203631 4.459650 7 C 3.644944 2.385025 4.736643 4.160041 1.521510 8 C 3.858310 4.540094 2.529982 4.567211 5.875035 9 C 4.889992 3.767005 6.134951 5.132596 2.529877 10 O 4.871909 5.488519 3.727669 5.482633 6.721171 11 O 4.336565 5.019999 2.839330 5.092023 6.431654 12 C 6.148341 4.902104 7.242691 6.540732 3.878522 13 N 5.227621 4.285378 6.540851 5.276341 2.981937 14 O 7.252217 6.079581 8.445278 7.492828 4.904657 15 O 6.404692 5.076388 7.296328 6.993519 4.348026 16 H 2.155921 2.461352 1.092547 3.252788 3.896351 17 H 2.127009 3.217621 1.092728 2.624781 4.446934 18 H 2.633000 2.078304 4.050845 2.616673 1.095563 19 H 2.651617 2.084266 4.036610 2.651273 1.092015 20 H 2.772636 3.048968 2.185262 3.591236 4.197626 21 H 2.730635 3.661169 2.180659 3.016562 4.684021 22 H 3.893096 2.613205 4.802955 4.549719 2.155265 23 H 3.902414 2.613634 4.784520 4.569520 2.156366 24 H 5.035973 4.062928 6.370854 5.108496 2.741573 25 H 5.673712 6.294745 4.404577 6.308525 7.582553 26 H 6.150554 5.247395 7.506254 6.100006 3.888664 27 H 5.478813 4.482257 6.660043 5.659284 3.385123 28 H 8.009572 6.780550 9.123852 8.334040 5.702373 6 7 8 9 10 6 C 0.000000 7 C 5.411310 0.000000 8 C 1.513315 6.714250 0.000000 9 C 6.779637 1.531546 8.145470 0.000000 10 O 2.370212 7.509084 1.357123 8.882374 0.000000 11 O 2.431052 7.230217 1.210380 8.711550 2.254888 12 C 7.873333 2.520536 9.137840 1.532614 9.854288 13 N 6.929272 2.471445 8.362909 1.469892 8.927909 14 O 9.079378 3.720921 10.394073 2.383519 11.089790 15 O 7.895401 2.839050 9.029635 2.456449 9.736341 16 H 2.168034 4.621123 2.783374 6.107557 4.035152 17 H 2.162426 5.583202 2.764570 6.921642 4.019143 18 H 5.031351 2.181265 6.424564 2.811357 7.375953 19 H 4.479322 2.180318 5.970434 2.806341 6.649307 20 H 1.097083 4.929212 2.127545 6.283635 2.599831 21 H 1.096873 5.810438 2.129626 7.045652 2.604111 22 H 5.673789 1.094701 6.848358 2.157529 7.762068 23 H 5.187247 1.097061 6.418946 2.161404 7.072132 24 H 7.189529 2.162467 8.578259 1.098534 9.411609 25 H 3.200638 8.333312 1.878163 9.742482 0.975402 26 H 7.915911 3.358285 9.362232 2.053243 9.916526 27 H 6.857358 2.722201 8.235296 2.052448 8.679100 28 H 9.744755 4.400035 11.002274 3.218013 11.684504 11 12 13 14 15 11 O 0.000000 12 C 9.645495 0.000000 13 N 9.096156 2.495293 0.000000 14 O 10.931019 1.361229 2.889726 0.000000 15 O 9.469288 1.210158 3.461227 2.254842 0.000000 16 H 2.807905 7.033138 6.709924 8.302309 6.922469 17 H 2.782255 8.079112 7.347010 9.240051 8.183147 18 H 6.868375 4.186042 3.386633 5.052702 4.785878 19 H 6.693445 4.253050 2.678193 5.138101 4.852794 20 H 3.120714 7.280478 6.368249 8.500101 7.241312 21 H 3.121492 8.263350 7.004118 9.385441 8.423729 22 H 7.192098 2.684257 3.410269 3.940706 2.700897 23 H 7.017253 2.794160 2.725701 4.057749 2.819411 24 H 9.073527 2.125425 2.071219 2.585617 3.135275 25 H 2.284046 10.667918 9.845729 11.929237 10.487255 26 H 10.097337 2.695229 1.018124 2.572723 3.794617 27 H 9.031037 2.694944 1.020044 3.195705 3.407346 28 H 11.508348 1.883713 3.760744 0.975386 2.285123 16 17 18 19 20 16 H 0.000000 17 H 1.772839 0.000000 18 H 4.276750 4.559459 0.000000 19 H 4.438786 4.770330 1.766034 0.000000 20 H 2.527840 3.080698 4.970248 4.156751 0.000000 21 H 3.081236 2.525476 5.188333 4.479181 1.753565 22 H 4.471346 5.590390 2.524030 3.077672 5.272697 23 H 4.616860 5.756755 3.081023 2.530305 4.512294 24 H 6.389118 7.022991 2.572411 3.100464 6.840681 25 H 4.588660 4.568544 8.212198 7.570378 3.485443 26 H 7.688513 8.274238 4.119613 3.576258 7.369314 27 H 6.791186 7.558009 4.033502 3.010730 6.160208 28 H 8.893979 9.946441 5.894718 5.989550 9.119613 21 22 23 24 25 21 H 0.000000 22 H 6.221440 0.000000 23 H 5.643175 1.753014 0.000000 24 H 7.405046 2.525474 3.067805 0.000000 25 H 3.488855 8.511374 7.889637 10.268062 0.000000 26 H 7.946125 4.184423 3.667009 2.344375 10.841697 27 H 6.964492 3.688401 2.550524 2.927823 9.589874 28 H 10.116021 4.482992 4.613434 3.480539 12.495629 26 27 28 26 H 0.000000 27 H 1.634951 0.000000 28 H 3.451254 3.903551 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419534 1.157152 -0.469627 2 8 0 0.358470 0.319749 -0.507785 3 6 0 2.706294 0.431515 -0.810079 4 8 0 1.344466 2.327191 -0.162279 5 6 0 -0.915104 0.898944 -0.136441 6 6 0 3.400381 -0.046032 0.473549 7 6 0 -1.956988 -0.201480 -0.272585 8 6 0 4.720631 -0.728587 0.188630 9 6 0 -3.360169 0.291346 0.093256 10 8 0 5.317421 -1.141495 1.335421 11 8 0 5.211494 -0.901494 -0.904154 12 6 0 -4.408316 -0.784778 -0.210471 13 7 0 -3.408304 0.741283 1.491763 14 8 0 -5.664010 -0.316237 0.027536 15 8 0 -4.197391 -1.918313 -0.578017 16 1 0 2.502537 -0.419552 -1.464164 17 1 0 3.359153 1.127790 -1.342085 18 1 0 -1.125672 1.745015 -0.799830 19 1 0 -0.857164 1.284152 0.883734 20 1 0 2.765902 -0.748349 1.028327 21 1 0 3.587310 0.796063 1.151092 22 1 0 -1.962734 -0.583372 -1.298497 23 1 0 -1.687740 -1.049820 0.368795 24 1 0 -3.616126 1.162163 -0.525566 25 1 0 6.153949 -1.565609 1.067545 26 1 0 -4.333248 1.109034 1.705803 27 1 0 -3.257852 -0.052827 2.114052 28 1 0 -6.271368 -1.057368 -0.154721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3842083 0.1629005 0.1562513 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 969.2522341802 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.804932408 A.U. after 10 cycles Convg = 0.5399D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000759931 RMS 0.000131723 Step number 9 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 3.61D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00150 0.00230 0.00260 0.00310 0.00724 Eigenvalues --- 0.01413 0.01443 0.02036 0.02151 0.02383 Eigenvalues --- 0.03641 0.03729 0.03971 0.04008 0.04135 Eigenvalues --- 0.04264 0.04328 0.04576 0.04755 0.04941 Eigenvalues --- 0.05319 0.05446 0.05492 0.05554 0.05713 Eigenvalues --- 0.06840 0.08212 0.09291 0.09704 0.11582 Eigenvalues --- 0.12098 0.12674 0.12958 0.13785 0.15998 Eigenvalues --- 0.16002 0.16051 0.16745 0.17766 0.19545 Eigenvalues --- 0.21720 0.21910 0.22064 0.22688 0.23234 Eigenvalues --- 0.24883 0.25029 0.25054 0.25166 0.26471 Eigenvalues --- 0.27475 0.27756 0.28023 0.29417 0.34353 Eigenvalues --- 0.34361 0.34370 0.34374 0.34392 0.34438 Eigenvalues --- 0.34471 0.34521 0.34595 0.35301 0.37349 Eigenvalues --- 0.38486 0.39663 0.44042 0.44188 0.49525 Eigenvalues --- 0.66230 0.76827 0.85718 0.92685 0.92820 Eigenvalues --- 0.93987 0.98003 1.303331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.59988 0.07027 -0.51086 -0.15279 -0.01522 DIIS coeff's: -0.00668 0.02212 -0.01096 0.00424 Cosine: 0.910 > 0.500 Length: 0.759 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03029361 RMS(Int)= 0.00024341 Iteration 2 RMS(Cart)= 0.00041279 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55537 -0.00051 0.00007 -0.00026 -0.00019 2.55517 R2 2.86479 0.00008 -0.00161 -0.00030 -0.00191 2.86289 R3 2.29046 0.00012 0.00015 0.00021 0.00037 2.29083 R4 2.73544 -0.00040 0.00024 -0.00026 -0.00002 2.73543 R5 2.90152 -0.00006 0.00042 0.00005 0.00046 2.90198 R6 2.06461 -0.00000 0.00002 -0.00005 -0.00003 2.06458 R7 2.06496 0.00000 0.00015 0.00014 0.00029 2.06525 R8 2.87524 -0.00003 0.00037 0.00002 0.00039 2.87562 R9 2.07031 0.00002 -0.00028 -0.00010 -0.00039 2.06993 R10 2.06361 0.00003 -0.00007 0.00009 0.00002 2.06363 R11 2.85975 0.00011 -0.00180 -0.00034 -0.00214 2.85761 R12 2.07319 0.00002 -0.00008 0.00005 -0.00003 2.07316 R13 2.07279 -0.00000 0.00002 0.00000 0.00002 2.07281 R14 2.89420 -0.00014 0.00089 -0.00030 0.00060 2.89480 R15 2.06869 0.00003 -0.00004 0.00008 0.00005 2.06873 R16 2.07314 0.00003 -0.00019 0.00001 -0.00018 2.07296 R17 2.56459 -0.00073 0.00123 0.00037 0.00160 2.56619 R18 2.28729 0.00013 -0.00029 -0.00001 -0.00029 2.28700 R19 2.89622 -0.00004 -0.00152 -0.00062 -0.00213 2.89409 R20 2.77769 0.00022 -0.00074 0.00033 -0.00042 2.77728 R21 2.07593 0.00001 -0.00012 -0.00005 -0.00017 2.07576 R22 1.84324 0.00036 -0.00233 -0.00013 -0.00246 1.84078 R23 2.57235 -0.00076 0.00185 0.00070 0.00256 2.57491 R24 2.28687 0.00028 -0.00065 0.00000 -0.00065 2.28622 R25 1.92398 0.00005 -0.00019 0.00003 -0.00016 1.92382 R26 1.92760 0.00004 -0.00018 0.00002 -0.00016 1.92744 R27 1.84321 0.00036 -0.00234 -0.00015 -0.00249 1.84072 A1 1.94257 0.00006 0.00069 0.00068 0.00137 1.94394 A2 2.16079 0.00009 -0.00049 0.00025 -0.00025 2.16054 A3 2.17923 -0.00015 -0.00020 -0.00088 -0.00108 2.17814 A4 2.02122 0.00031 -0.00154 0.00038 -0.00116 2.02006 A5 1.92285 -0.00006 0.00019 -0.00028 -0.00009 1.92275 A6 1.92731 0.00006 0.00003 0.00077 0.00080 1.92811 A7 1.88753 0.00000 0.00042 0.00002 0.00044 1.88796 A8 1.92041 0.00001 0.00050 0.00054 0.00105 1.92145 A9 1.91253 -0.00000 -0.00049 -0.00081 -0.00130 1.91123 A10 1.89263 -0.00001 -0.00067 -0.00027 -0.00094 1.89169 A11 1.86516 -0.00005 0.00026 0.00017 0.00043 1.86560 A12 1.89945 0.00002 0.00008 0.00039 0.00047 1.89992 A13 1.91147 0.00004 -0.00063 -0.00006 -0.00068 1.91079 A14 1.95276 0.00002 0.00002 0.00008 0.00010 1.95286 A15 1.95525 0.00001 -0.00052 -0.00031 -0.00083 1.95442 A16 1.87913 -0.00003 0.00077 -0.00025 0.00051 1.87964 A17 1.95763 -0.00009 0.00071 -0.00006 0.00065 1.95828 A18 1.93952 0.00006 -0.00050 0.00056 0.00005 1.93958 A19 1.93336 0.00001 -0.00075 -0.00055 -0.00129 1.93206 A20 1.88706 0.00001 0.00049 0.00023 0.00072 1.88779 A21 1.89008 0.00004 0.00002 0.00008 0.00010 1.89018 A22 1.85216 -0.00003 0.00002 -0.00026 -0.00024 1.85192 A23 1.95333 -0.00005 0.00008 -0.00015 -0.00007 1.95326 A24 1.91746 0.00002 -0.00050 0.00014 -0.00036 1.91710 A25 1.91654 0.00003 0.00000 0.00012 0.00012 1.91666 A26 1.90848 0.00001 -0.00014 0.00010 -0.00004 1.90844 A27 1.91138 0.00001 0.00017 -0.00016 0.00002 1.91140 A28 1.85399 -0.00002 0.00040 -0.00004 0.00036 1.85435 A29 1.94097 0.00007 -0.00008 0.00028 0.00020 1.94117 A30 2.19965 -0.00003 0.00088 0.00021 0.00109 2.20074 A31 2.14256 -0.00004 -0.00080 -0.00049 -0.00129 2.14127 A32 1.93189 -0.00002 0.00044 0.00014 0.00058 1.93247 A33 1.93453 0.00003 0.00011 -0.00024 -0.00012 1.93441 A34 1.91133 0.00002 -0.00062 0.00041 -0.00021 1.91112 A35 1.96176 -0.00003 -0.00061 -0.00081 -0.00142 1.96035 A36 1.86045 0.00003 0.00002 0.00064 0.00066 1.86111 A37 1.86051 -0.00002 0.00064 -0.00008 0.00056 1.86107 A38 1.85184 -0.00006 0.00012 -0.00064 -0.00052 1.85132 A39 1.93322 0.00011 -0.00054 0.00023 -0.00033 1.93289 A40 2.21265 -0.00004 0.00103 0.00036 0.00137 2.21402 A41 2.13684 -0.00007 -0.00047 -0.00062 -0.00111 2.13573 A42 1.91807 -0.00002 0.00046 -0.00003 0.00043 1.91850 A43 1.91485 -0.00004 0.00058 -0.00014 0.00044 1.91528 A44 1.86183 0.00000 0.00074 0.00011 0.00085 1.86268 A45 1.85480 -0.00007 0.00021 -0.00075 -0.00054 1.85426 D1 3.09314 0.00003 0.00037 0.00115 0.00152 3.09466 D2 -0.01290 -0.00001 0.00045 0.00000 0.00045 -0.01245 D3 -1.63995 -0.00012 -0.01026 -0.01479 -0.02505 -1.66501 D4 0.48498 -0.00011 -0.00948 -0.01379 -0.02327 0.46171 D5 2.55332 -0.00008 -0.01003 -0.01365 -0.02368 2.52964 D6 1.46563 -0.00007 -0.01035 -0.01360 -0.02395 1.44169 D7 -2.69262 -0.00006 -0.00957 -0.01259 -0.02216 -2.71478 D8 -0.62428 -0.00003 -0.01012 -0.01246 -0.02258 -0.64685 D9 3.12493 -0.00009 -0.01061 -0.01160 -0.02221 3.10272 D10 1.01322 -0.00010 -0.01082 -0.01201 -0.02284 0.99039 D11 -1.03677 -0.00009 -0.01144 -0.01190 -0.02334 -1.06011 D12 -3.10104 0.00003 0.00241 0.00286 0.00527 -3.09577 D13 1.06749 0.00003 0.00163 0.00222 0.00385 1.07134 D14 -0.98688 0.00002 0.00240 0.00253 0.00494 -0.98194 D15 1.05311 -0.00001 0.00192 0.00172 0.00364 1.05675 D16 -1.06154 -0.00001 0.00114 0.00108 0.00222 -1.05933 D17 -3.11591 -0.00002 0.00191 0.00139 0.00331 -3.11261 D18 -1.02635 -0.00001 0.00273 0.00222 0.00495 -1.02140 D19 -3.14101 -0.00001 0.00196 0.00157 0.00353 -3.13748 D20 1.08781 -0.00002 0.00273 0.00189 0.00462 1.09243 D21 -3.13979 0.00000 -0.00188 -0.00397 -0.00585 3.13754 D22 -1.01622 0.00000 -0.00235 -0.00386 -0.00621 -1.02243 D23 1.01677 0.00001 -0.00215 -0.00376 -0.00591 1.01086 D24 -1.06235 0.00001 -0.00161 -0.00335 -0.00496 -1.06730 D25 1.06123 0.00000 -0.00208 -0.00323 -0.00531 1.05592 D26 3.09422 0.00001 -0.00188 -0.00313 -0.00501 3.08921 D27 1.04982 -0.00001 -0.00098 -0.00384 -0.00481 1.04500 D28 -3.10979 -0.00002 -0.00145 -0.00372 -0.00517 -3.11496 D29 -1.07680 -0.00001 -0.00125 -0.00362 -0.00487 -1.08167 D30 3.14071 0.00002 0.00415 0.00504 0.00918 -3.13329 D31 -0.00078 -0.00000 0.00458 0.00478 0.00936 0.00858 D32 -0.99790 0.00005 0.00432 0.00586 0.01018 -0.98772 D33 2.14379 0.00003 0.00476 0.00560 0.01035 2.15415 D34 1.00182 0.00004 0.00461 0.00571 0.01032 1.01215 D35 -2.13966 0.00002 0.00504 0.00545 0.01049 -2.12917 D36 3.02492 0.00002 -0.00158 0.00017 -0.00141 3.02351 D37 -1.06919 -0.00002 -0.00196 -0.00095 -0.00292 -1.07210 D38 0.97869 -0.00002 -0.00149 -0.00095 -0.00244 0.97625 D39 0.89619 0.00002 -0.00091 0.00003 -0.00088 0.89531 D40 3.08527 -0.00002 -0.00129 -0.00109 -0.00238 3.08289 D41 -1.15004 -0.00002 -0.00082 -0.00109 -0.00190 -1.15194 D42 -1.12868 0.00003 -0.00141 0.00011 -0.00130 -1.12998 D43 1.06039 -0.00001 -0.00179 -0.00101 -0.00280 1.05759 D44 3.10827 -0.00001 -0.00131 -0.00101 -0.00232 3.10595 D45 -3.14045 0.00000 0.00052 0.00046 0.00098 -3.13947 D46 0.00104 0.00002 0.00011 0.00071 0.00082 0.00186 D47 -3.06875 0.00002 0.00635 0.00684 0.01318 -3.05557 D48 0.10561 0.00003 0.00784 0.00779 0.01564 0.12125 D49 1.04078 0.00002 0.00632 0.00764 0.01396 1.05474 D50 -2.06805 0.00003 0.00782 0.00859 0.01641 -2.05163 D51 -0.99149 0.00005 0.00586 0.00779 0.01365 -0.97785 D52 2.18286 0.00006 0.00736 0.00874 0.01610 2.19897 D53 3.09198 0.00004 -0.00170 -0.00005 -0.00175 3.09023 D54 -1.14934 0.00001 -0.00019 -0.00002 -0.00021 -1.14955 D55 -1.01901 0.00000 -0.00149 -0.00065 -0.00214 -1.02115 D56 1.02285 -0.00002 0.00002 -0.00062 -0.00059 1.02226 D57 1.01322 0.00001 -0.00140 -0.00036 -0.00176 1.01146 D58 3.05509 -0.00002 0.00011 -0.00033 -0.00022 3.05487 D59 -3.10730 0.00001 0.00171 0.00129 0.00299 -3.10431 D60 0.00320 0.00000 0.00030 0.00041 0.00072 0.00392 Item Value Threshold Converged? Maximum Force 0.000760 0.002500 YES RMS Force 0.000132 0.001667 YES Maximum Displacement 0.101467 0.010000 NO RMS Displacement 0.030327 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.352140 0.000000 3 C 1.514975 2.370006 0.000000 4 O 1.212254 2.262975 2.420929 0.000000 5 C 2.371434 1.447526 3.712347 2.671533 0.000000 6 C 2.501491 3.231502 1.535663 3.191581 4.470837 7 C 3.644553 2.385568 4.738069 4.158315 1.521715 8 C 3.856662 4.552038 2.529799 4.555344 5.884777 9 C 4.889405 3.767655 6.135791 5.130284 2.530246 10 O 4.871154 5.503684 3.728348 5.469709 6.734707 11 O 4.336038 5.029670 2.840310 5.083776 6.439499 12 C 6.146908 4.902742 7.244157 6.536413 3.878096 13 N 5.232275 4.284352 6.543287 5.286435 2.983662 14 O 7.249681 6.079988 8.445678 7.486519 4.903899 15 O 6.407068 5.080425 7.302575 6.992922 4.350273 16 H 2.155596 2.457139 1.092531 3.255153 3.893231 17 H 2.126566 3.212534 1.092883 2.628679 4.441730 18 H 2.622906 2.078481 4.043641 2.597750 1.095358 19 H 2.659405 2.083779 4.040523 2.666307 1.092027 20 H 2.773937 3.071907 2.185507 3.579192 4.217344 21 H 2.726801 3.673811 2.179950 2.996768 4.693233 22 H 3.888828 2.616437 4.803605 4.539234 2.155202 23 H 3.906378 2.611603 4.788596 4.576952 2.156561 24 H 5.030902 4.064236 6.368711 5.096682 2.740603 25 H 5.671418 6.307656 4.403799 6.294666 7.594093 26 H 6.153370 5.246193 7.507432 6.106776 3.889408 27 H 5.487404 4.480867 6.665297 5.677060 3.387898 28 H 8.006483 6.780443 9.124353 8.326888 5.700737 6 7 8 9 10 6 C 0.000000 7 C 5.441014 0.000000 8 C 1.512180 6.742636 0.000000 9 C 6.803756 1.531861 8.169321 0.000000 10 O 2.370097 7.548672 1.357968 8.916371 0.000000 11 O 2.430544 7.250260 1.210226 8.728970 2.254716 12 C 7.908008 2.520375 9.173799 1.531485 9.906209 13 N 6.948551 2.471422 8.380343 1.469672 8.952699 14 O 9.111556 3.721342 10.427861 2.383374 11.139878 15 O 7.941154 2.841040 9.077985 2.455942 9.803751 16 H 2.168999 4.615130 2.786101 6.103268 4.035692 17 H 2.161808 5.573565 2.761484 6.913221 4.020054 18 H 5.027485 2.181358 6.421135 2.813882 7.373456 19 H 4.488034 2.179923 5.977024 2.803802 6.656973 20 H 1.097069 4.976777 2.127082 6.322741 2.595811 21 H 1.096885 5.840930 2.128722 7.069893 2.608292 22 H 5.707318 1.094726 6.882513 2.157792 7.809259 23 H 5.228947 1.096966 6.457850 2.161623 7.126850 24 H 7.203079 2.162523 8.592707 1.098446 9.432586 25 H 3.198877 8.369889 1.877604 9.774237 0.974099 26 H 7.931902 3.358412 9.377065 2.053280 9.938009 27 H 6.886225 2.722494 8.261314 2.052491 8.716248 28 H 9.781309 4.399424 11.041490 3.216235 11.742738 11 12 13 14 15 11 O 0.000000 12 C 9.671121 0.000000 13 N 9.108684 2.492980 0.000000 14 O 10.954706 1.362581 2.894660 0.000000 15 O 9.505164 1.209816 3.453785 2.255068 0.000000 16 H 2.815769 7.027860 6.700965 8.297392 6.919957 17 H 2.776090 8.066542 7.349368 9.226291 8.173075 18 H 6.866827 4.186356 3.392824 5.050375 4.790092 19 H 6.699999 4.250535 2.677194 5.136917 4.851298 20 H 3.123455 7.336074 6.392334 8.552752 7.311112 21 H 3.118100 8.299046 7.030351 9.417996 8.471331 22 H 7.216979 2.684127 3.410161 3.937805 2.707582 23 H 7.043012 2.794925 2.724417 4.062742 2.818243 24 H 9.085313 2.124882 2.071382 2.579697 3.139290 25 H 2.282706 10.717723 9.867938 11.977464 10.552841 26 H 10.108267 2.694026 1.018040 2.578990 3.788109 27 H 9.048570 2.692577 1.019958 3.204578 3.395709 28 H 11.535896 1.883576 3.761110 0.974069 2.284346 16 17 18 19 20 16 H 0.000000 17 H 1.772354 0.000000 18 H 4.278880 4.544248 0.000000 19 H 4.433923 4.779262 1.766210 0.000000 20 H 2.528189 3.080349 4.977195 4.163036 0.000000 21 H 3.081269 2.525296 5.173689 4.492379 1.753405 22 H 4.470942 5.571710 2.521972 3.077317 5.331284 23 H 4.602608 5.752661 3.080933 2.531630 4.572293 24 H 6.390366 7.009610 2.574060 3.094973 6.869651 25 H 4.589039 4.566786 8.208822 7.576235 3.481524 26 H 7.680561 8.274993 4.124899 3.573351 7.390207 27 H 6.777669 7.564983 4.039690 3.013149 6.192720 28 H 8.888315 9.930954 5.891894 5.986956 9.178819 21 22 23 24 25 21 H 0.000000 22 H 6.250122 0.000000 23 H 5.693741 1.753195 0.000000 24 H 7.411739 2.526245 3.067748 0.000000 25 H 3.489971 8.556169 7.939844 10.287835 0.000000 26 H 7.967103 4.184627 3.666486 2.344292 10.861070 27 H 7.007591 3.688040 2.549604 2.928012 9.623398 28 H 10.153535 4.480306 4.616620 3.475542 12.552340 26 27 28 26 H 0.000000 27 H 1.635332 0.000000 28 H 3.452521 3.906643 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416403 1.123320 -0.489306 2 8 0 0.353663 0.287403 -0.499699 3 6 0 2.699769 0.389153 -0.819641 4 8 0 1.345018 2.301170 -0.211578 5 6 0 -0.915947 0.880101 -0.136201 6 6 0 3.419729 -0.025804 0.471765 7 6 0 -1.967544 -0.211861 -0.268032 8 6 0 4.740828 -0.707792 0.195579 9 6 0 -3.366228 0.294193 0.098291 10 8 0 5.355040 -1.075234 1.349619 11 8 0 5.221061 -0.916486 -0.895508 12 6 0 -4.424109 -0.771579 -0.202483 13 7 0 -3.409518 0.744582 1.496580 14 8 0 -5.676968 -0.284517 0.020544 15 8 0 -4.225648 -1.912072 -0.553971 16 1 0 2.489735 -0.491136 -1.431688 17 1 0 3.340063 1.063453 -1.393868 18 1 0 -1.117233 1.723814 -0.805112 19 1 0 -0.857421 1.270393 0.882017 20 1 0 2.800850 -0.707830 1.067911 21 1 0 3.609315 0.847556 1.107734 22 1 0 -1.977828 -0.596013 -1.293091 23 1 0 -1.704868 -1.060729 0.375209 24 1 0 -3.614210 1.166921 -0.520932 25 1 0 6.190779 -1.500953 1.086610 26 1 0 -4.330159 1.122582 1.710919 27 1 0 -3.266493 -0.050560 2.119161 28 1 0 -6.290643 -1.020073 -0.156014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4099605 0.1617521 0.1555857 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 968.8732546015 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.804943683 A.U. after 11 cycles Convg = 0.6106D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001555914 RMS 0.000294941 Step number 10 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 8.56D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00106 0.00230 0.00248 0.00310 0.00723 Eigenvalues --- 0.01414 0.01447 0.02035 0.02222 0.02334 Eigenvalues --- 0.03644 0.03732 0.03970 0.04008 0.04136 Eigenvalues --- 0.04257 0.04308 0.04559 0.04748 0.04981 Eigenvalues --- 0.05325 0.05418 0.05491 0.05565 0.05741 Eigenvalues --- 0.06831 0.08211 0.09286 0.09731 0.11604 Eigenvalues --- 0.12098 0.12668 0.12964 0.13787 0.15990 Eigenvalues --- 0.16004 0.16040 0.16624 0.17745 0.19582 Eigenvalues --- 0.21557 0.21911 0.22019 0.22637 0.22771 Eigenvalues --- 0.24885 0.25023 0.25051 0.25160 0.26534 Eigenvalues --- 0.27443 0.27772 0.28181 0.29393 0.34342 Eigenvalues --- 0.34358 0.34371 0.34381 0.34391 0.34433 Eigenvalues --- 0.34465 0.34523 0.34608 0.35137 0.37653 Eigenvalues --- 0.38489 0.41223 0.44044 0.44270 0.47128 Eigenvalues --- 0.65925 0.76826 0.85676 0.92608 0.92819 Eigenvalues --- 0.94081 0.97823 1.651731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.63783 0.90501 0.09278 -0.56745 -0.10484 DIIS coeff's: 0.00724 0.00970 0.02671 -0.01173 0.00476 Cosine: 0.857 > 0.500 Length: 0.544 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02334403 RMS(Int)= 0.00014570 Iteration 2 RMS(Cart)= 0.00024720 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55517 -0.00048 -0.00068 -0.00037 -0.00105 2.55413 R2 2.86289 0.00055 -0.00103 -0.00034 -0.00138 2.86151 R3 2.29083 0.00001 0.00020 0.00025 0.00045 2.29128 R4 2.73543 -0.00035 -0.00068 -0.00032 -0.00101 2.73442 R5 2.90198 -0.00015 0.00025 0.00007 0.00032 2.90230 R6 2.06458 -0.00002 0.00006 -0.00008 -0.00002 2.06456 R7 2.06525 -0.00002 0.00003 0.00019 0.00021 2.06546 R8 2.87562 -0.00014 0.00037 0.00003 0.00040 2.87602 R9 2.06993 0.00006 -0.00006 -0.00014 -0.00019 2.06974 R10 2.06363 0.00008 -0.00007 0.00012 0.00005 2.06368 R11 2.85761 0.00056 -0.00101 -0.00041 -0.00143 2.85618 R12 2.07316 0.00003 -0.00004 0.00005 0.00001 2.07317 R13 2.07281 -0.00000 0.00003 0.00001 0.00003 2.07285 R14 2.89480 -0.00028 0.00057 -0.00027 0.00029 2.89509 R15 2.06873 0.00004 -0.00005 0.00010 0.00005 2.06878 R16 2.07296 0.00006 -0.00011 -0.00000 -0.00011 2.07286 R17 2.56619 -0.00119 -0.00044 0.00044 0.00000 2.56619 R18 2.28700 0.00038 -0.00002 -0.00000 -0.00002 2.28697 R19 2.89409 0.00033 -0.00103 -0.00077 -0.00180 2.89228 R20 2.77728 0.00039 -0.00018 0.00042 0.00024 2.77752 R21 2.07576 0.00002 -0.00003 -0.00008 -0.00011 2.07565 R22 1.84078 0.00155 -0.00146 -0.00017 -0.00163 1.83915 R23 2.57491 -0.00149 -0.00030 0.00085 0.00056 2.57546 R24 2.28622 0.00074 -0.00019 -0.00000 -0.00019 2.28603 R25 1.92382 0.00010 -0.00010 0.00004 -0.00006 1.92376 R26 1.92744 0.00009 -0.00008 0.00003 -0.00005 1.92739 R27 1.84072 0.00156 -0.00146 -0.00019 -0.00165 1.83908 A1 1.94394 -0.00003 0.00051 0.00087 0.00138 1.94531 A2 2.16054 0.00016 -0.00033 0.00025 -0.00008 2.16047 A3 2.17814 -0.00013 -0.00019 -0.00109 -0.00128 2.17686 A4 2.02006 0.00064 -0.00071 0.00034 -0.00038 2.01968 A5 1.92275 -0.00007 0.00028 -0.00032 -0.00003 1.92272 A6 1.92811 0.00008 -0.00015 0.00094 0.00079 1.92890 A7 1.88796 -0.00003 0.00016 -0.00003 0.00013 1.88809 A8 1.92145 -0.00000 0.00005 0.00077 0.00082 1.92228 A9 1.91123 0.00001 0.00003 -0.00107 -0.00104 1.91019 A10 1.89169 0.00002 -0.00038 -0.00033 -0.00071 1.89098 A11 1.86560 -0.00013 0.00032 0.00023 0.00055 1.86614 A12 1.89992 0.00002 0.00006 0.00045 0.00050 1.90042 A13 1.91079 0.00007 -0.00006 -0.00013 -0.00019 1.91059 A14 1.95286 0.00007 -0.00025 0.00015 -0.00010 1.95276 A15 1.95442 0.00004 -0.00030 -0.00043 -0.00073 1.95369 A16 1.87964 -0.00006 0.00024 -0.00025 -0.00000 1.87964 A17 1.95828 -0.00018 0.00046 -0.00005 0.00041 1.95869 A18 1.93958 0.00014 -0.00053 0.00071 0.00018 1.93976 A19 1.93206 0.00003 -0.00027 -0.00072 -0.00099 1.93107 A20 1.88779 -0.00000 0.00026 0.00026 0.00052 1.88831 A21 1.89018 0.00007 0.00005 0.00010 0.00016 1.89034 A22 1.85192 -0.00005 0.00002 -0.00031 -0.00029 1.85163 A23 1.95326 -0.00008 0.00017 -0.00012 0.00005 1.95331 A24 1.91710 0.00004 -0.00042 0.00008 -0.00033 1.91676 A25 1.91666 0.00005 0.00001 0.00016 0.00017 1.91683 A26 1.90844 0.00002 -0.00019 0.00011 -0.00009 1.90835 A27 1.91140 0.00000 0.00027 -0.00017 0.00010 1.91150 A28 1.85435 -0.00004 0.00016 -0.00006 0.00011 1.85445 A29 1.94117 -0.00001 0.00028 0.00031 0.00059 1.94177 A30 2.20074 -0.00022 0.00027 0.00023 0.00050 2.20124 A31 2.14127 0.00023 -0.00055 -0.00054 -0.00109 2.14018 A32 1.93247 -0.00007 0.00035 0.00020 0.00055 1.93302 A33 1.93441 0.00004 0.00016 -0.00025 -0.00009 1.93432 A34 1.91112 0.00007 -0.00053 0.00053 0.00000 1.91112 A35 1.96035 -0.00002 -0.00011 -0.00113 -0.00124 1.95910 A36 1.86111 0.00005 -0.00018 0.00079 0.00062 1.86172 A37 1.86107 -0.00006 0.00027 -0.00008 0.00019 1.86126 A38 1.85132 0.00000 0.00024 -0.00071 -0.00047 1.85084 A39 1.93289 0.00008 0.00010 0.00022 0.00032 1.93321 A40 2.21402 -0.00026 0.00019 0.00038 0.00057 2.21459 A41 2.13573 0.00018 -0.00034 -0.00064 -0.00098 2.13475 A42 1.91850 -0.00001 0.00009 -0.00002 0.00007 1.91857 A43 1.91528 -0.00006 0.00020 -0.00015 0.00005 1.91534 A44 1.86268 -0.00001 0.00027 0.00015 0.00043 1.86311 A45 1.85426 -0.00002 0.00032 -0.00086 -0.00055 1.85372 D1 3.09466 0.00002 0.00001 0.00123 0.00125 3.09590 D2 -0.01245 0.00002 0.00025 0.00056 0.00081 -0.01164 D3 -1.66501 -0.00013 0.00006 -0.01975 -0.01969 -1.68470 D4 0.46171 -0.00013 0.00021 -0.01836 -0.01815 0.44356 D5 2.52964 -0.00008 -0.00024 -0.01825 -0.01849 2.51115 D6 1.44169 -0.00013 -0.00019 -0.01903 -0.01922 1.42247 D7 -2.71478 -0.00013 -0.00003 -0.01764 -0.01768 -2.73246 D8 -0.64685 -0.00008 -0.00049 -0.01753 -0.01801 -0.66487 D9 3.10272 -0.00006 -0.00109 -0.01524 -0.01632 3.08640 D10 0.99039 -0.00007 -0.00101 -0.01580 -0.01681 0.97358 D11 -1.06011 -0.00005 -0.00130 -0.01569 -0.01698 -1.07709 D12 -3.09577 0.00004 0.00013 0.00393 0.00406 -3.09171 D13 1.07134 0.00007 -0.00015 0.00313 0.00297 1.07431 D14 -0.98194 0.00002 0.00032 0.00352 0.00384 -0.97810 D15 1.05675 -0.00001 0.00010 0.00244 0.00254 1.05929 D16 -1.05933 0.00002 -0.00018 0.00164 0.00146 -1.05787 D17 -3.11261 -0.00003 0.00029 0.00203 0.00233 -3.11028 D18 -1.02140 -0.00003 0.00052 0.00304 0.00356 -1.01784 D19 -3.13748 -0.00000 0.00024 0.00224 0.00247 -3.13501 D20 1.09243 -0.00005 0.00071 0.00263 0.00334 1.09577 D21 3.13754 0.00001 0.00114 -0.00457 -0.00343 3.13411 D22 -1.02243 0.00002 0.00072 -0.00446 -0.00374 -1.02617 D23 1.01086 0.00002 0.00068 -0.00439 -0.00371 1.00715 D24 -1.06730 -0.00001 0.00127 -0.00380 -0.00253 -1.06983 D25 1.05592 -0.00000 0.00084 -0.00368 -0.00284 1.05308 D26 3.08921 0.00001 0.00080 -0.00361 -0.00281 3.08640 D27 1.04500 -0.00002 0.00119 -0.00431 -0.00312 1.04189 D28 -3.11496 -0.00001 0.00077 -0.00420 -0.00343 -3.11839 D29 -1.08167 -0.00000 0.00073 -0.00413 -0.00340 -1.08507 D30 -3.13329 -0.00000 0.00033 0.00650 0.00683 -3.12646 D31 0.00858 0.00000 0.00047 0.00674 0.00721 0.01579 D32 -0.98772 0.00005 0.00015 0.00755 0.00769 -0.98003 D33 2.15415 0.00006 0.00029 0.00778 0.00807 2.16222 D34 1.01215 0.00003 0.00033 0.00737 0.00771 1.01985 D35 -2.12917 0.00003 0.00047 0.00761 0.00808 -2.12109 D36 3.02351 0.00003 -0.00209 -0.00004 -0.00213 3.02138 D37 -1.07210 -0.00002 -0.00186 -0.00154 -0.00340 -1.07550 D38 0.97625 -0.00002 -0.00176 -0.00145 -0.00321 0.97305 D39 0.89531 0.00002 -0.00154 -0.00014 -0.00168 0.89364 D40 3.08289 -0.00004 -0.00131 -0.00164 -0.00295 3.07994 D41 -1.15194 -0.00004 -0.00121 -0.00155 -0.00276 -1.15470 D42 -1.12998 0.00005 -0.00178 -0.00003 -0.00181 -1.13179 D43 1.05759 -0.00001 -0.00155 -0.00153 -0.00308 1.05451 D44 3.10595 -0.00001 -0.00144 -0.00145 -0.00289 3.10306 D45 -3.13947 0.00002 0.00010 0.00089 0.00099 -3.13848 D46 0.00186 0.00001 -0.00003 0.00066 0.00063 0.00249 D47 -3.05557 0.00001 0.00027 0.00908 0.00935 -3.04621 D48 0.12125 -0.00000 0.00146 0.01052 0.01199 0.13323 D49 1.05474 0.00003 -0.00012 0.01009 0.00997 1.06471 D50 -2.05163 0.00002 0.00107 0.01153 0.01260 -2.03903 D51 -0.97785 0.00008 -0.00027 0.01031 0.01003 -0.96781 D52 2.19897 0.00007 0.00091 0.01175 0.01266 2.21163 D53 3.09023 0.00008 -0.00054 -0.00013 -0.00067 3.08956 D54 -1.14955 0.00002 -0.00003 -0.00005 -0.00008 -1.14962 D55 -1.02115 -0.00000 -0.00004 -0.00089 -0.00093 -1.02208 D56 1.02226 -0.00006 0.00047 -0.00081 -0.00035 1.02192 D57 1.01146 0.00001 -0.00015 -0.00059 -0.00074 1.01072 D58 3.05487 -0.00005 0.00036 -0.00051 -0.00015 3.05472 D59 -3.10431 -0.00000 0.00068 0.00181 0.00248 -3.10183 D60 0.00392 -0.00000 -0.00046 0.00047 0.00002 0.00394 Item Value Threshold Converged? Maximum Force 0.001556 0.002500 YES RMS Force 0.000295 0.001667 YES Maximum Displacement 0.079130 0.010000 NO RMS Displacement 0.023360 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351586 0.000000 3 C 1.514246 2.370050 0.000000 4 O 1.212492 2.262640 2.419668 0.000000 5 C 2.370235 1.446994 3.711419 2.670261 0.000000 6 C 2.501006 3.242680 1.535832 3.181751 4.479265 7 C 3.643694 2.385802 4.738657 4.156866 1.521926 8 C 3.855501 4.561463 2.529664 4.545757 5.892126 9 C 4.888447 3.767809 6.135966 5.128512 2.530592 10 O 4.870544 5.515665 3.728487 5.459081 6.745216 11 O 4.335376 5.036923 2.840767 5.076769 6.444902 12 C 6.145075 4.902902 7.244569 6.532816 3.877729 13 N 5.236448 4.284170 6.545926 5.295072 2.985886 14 O 7.246732 6.079551 8.444883 7.481279 4.903083 15 O 6.407764 5.082931 7.306183 6.991826 4.351645 16 H 2.155513 2.454387 1.092519 3.257006 3.890798 17 H 2.126108 3.208122 1.092997 2.631425 4.436996 18 H 2.615389 2.078307 4.038235 2.584290 1.095257 19 H 2.665075 2.083198 4.043510 2.677463 1.092054 20 H 2.775124 3.090163 2.185788 3.569425 4.232737 21 H 2.723896 3.683406 2.179395 2.980823 4.700035 22 H 3.884745 2.618380 4.803018 4.531182 2.155164 23 H 3.909005 2.610492 4.791589 4.582226 2.156825 24 H 5.026093 4.064335 6.366118 5.087356 2.739491 25 H 5.669553 6.317858 4.402744 6.283274 7.602996 26 H 6.156291 5.245826 7.509198 6.113224 3.890907 27 H 5.494886 4.480814 6.670490 5.691695 3.391084 28 H 8.002879 6.779443 9.123313 8.320837 5.699128 6 7 8 9 10 6 C 0.000000 7 C 5.463232 0.000000 8 C 1.511425 6.763922 0.000000 9 C 6.822093 1.532017 8.187462 0.000000 10 O 2.369937 7.578726 1.357969 8.942757 0.000000 11 O 2.430147 7.264804 1.210215 8.741610 2.254038 12 C 7.934174 2.520195 9.200932 1.530531 9.946066 13 N 6.964939 2.471583 8.395432 1.469799 8.974236 14 O 9.135382 3.721181 10.452824 2.383070 11.177861 15 O 7.975229 2.842208 9.113992 2.455321 9.854771 16 H 2.169736 4.610769 2.788061 6.099982 4.035565 17 H 2.161279 5.565170 2.759146 6.905736 4.020168 18 H 5.024504 2.181398 6.418430 2.815230 7.371512 19 H 4.495521 2.179617 5.982968 2.802144 6.664318 20 H 1.097074 5.013169 2.126814 6.353176 2.592942 21 H 1.096904 5.863321 2.128192 7.088072 2.611661 22 H 5.731346 1.094752 6.906912 2.157883 7.843523 23 H 5.260823 1.096909 6.487869 2.161794 7.169210 24 H 7.212564 2.162619 8.602817 1.098387 9.448004 25 H 3.197529 8.397630 1.876666 9.798842 0.973239 26 H 7.945922 3.358579 9.390274 2.053416 9.957227 27 H 6.910703 2.722686 8.283808 2.052619 8.748324 28 H 9.808142 4.398333 11.070191 3.214678 11.786538 11 12 13 14 15 11 O 0.000000 12 C 9.689746 0.000000 13 N 9.119355 2.491248 0.000000 14 O 10.971282 1.362877 2.898252 0.000000 15 O 9.531088 1.209714 3.447989 2.254637 0.000000 16 H 2.821266 7.023793 6.695004 8.293106 6.917630 17 H 2.771144 8.055441 7.351373 9.213923 8.163408 18 H 6.865067 4.185756 3.397863 5.047693 4.792341 19 H 6.705314 4.248970 2.677618 5.136194 4.850277 20 H 3.125599 7.379066 6.413067 8.593020 7.364407 21 H 3.115571 8.325550 7.052040 9.441755 8.506314 22 H 7.234002 2.683534 3.410243 3.934854 2.711558 23 H 7.062785 2.795961 2.723213 4.066131 2.817701 24 H 9.092817 2.124477 2.071592 2.575560 3.142353 25 H 2.280962 10.755893 9.887503 12.013911 10.602406 26 H 10.117739 2.692641 1.018010 2.583362 3.782591 27 H 9.063856 2.690633 1.019931 3.210695 3.386424 28 H 11.554983 1.882836 3.761271 0.973197 2.282879 16 17 18 19 20 16 H 0.000000 17 H 1.771979 0.000000 18 H 4.280784 4.532586 0.000000 19 H 4.430303 4.785583 1.766149 0.000000 20 H 2.528671 3.080117 4.982616 4.169265 0.000000 21 H 3.081297 2.525036 5.162428 4.503342 1.753234 22 H 4.470405 5.555960 2.520729 3.077023 5.374737 23 H 4.592547 5.748701 3.080939 2.532583 4.618882 24 H 6.390813 6.998004 2.574202 3.090375 6.891387 25 H 4.588652 4.564719 8.206062 7.582150 3.478865 26 H 7.675310 8.275920 4.129254 3.572485 7.408560 27 H 6.768596 7.570756 4.044905 3.016647 6.220931 28 H 8.883153 9.916894 5.888742 5.985139 9.223811 21 22 23 24 25 21 H 0.000000 22 H 6.270048 0.000000 23 H 5.731631 1.753240 0.000000 24 H 7.415778 2.527363 3.067780 0.000000 25 H 3.491056 8.588505 7.978902 10.302202 0.000000 26 H 7.985092 4.184795 3.665776 2.344320 10.878648 27 H 7.042857 3.687419 2.548443 2.928155 9.652758 28 H 10.180728 4.477170 4.618532 3.472148 12.594835 26 27 28 26 H 0.000000 27 H 1.635545 0.000000 28 H 3.453158 3.908330 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413690 1.095239 -0.505846 2 8 0 0.349801 0.261722 -0.492599 3 6 0 2.694484 0.353612 -0.826002 4 8 0 1.345696 2.279357 -0.254100 5 6 0 -0.916448 0.865348 -0.137578 6 6 0 3.434438 -0.008933 0.470072 7 6 0 -1.975343 -0.220677 -0.262280 8 6 0 4.756198 -0.691218 0.202037 9 6 0 -3.370795 0.296864 0.100959 10 8 0 5.384405 -1.019768 1.360265 11 8 0 5.227691 -0.930582 -0.886549 12 6 0 -4.435884 -0.761622 -0.195215 13 7 0 -3.412074 0.752222 1.497832 14 8 0 -5.686061 -0.260768 0.013681 15 8 0 -4.246405 -1.908452 -0.530303 16 1 0 2.480204 -0.549634 -1.402049 17 1 0 3.324564 1.007913 -1.433893 18 1 0 -1.110982 1.704767 -0.813685 19 1 0 -0.857943 1.263495 0.877626 20 1 0 2.828144 -0.672032 1.099577 21 1 0 3.625665 0.889036 1.070307 22 1 0 -1.988250 -0.610897 -1.285042 23 1 0 -1.718149 -1.067256 0.386075 24 1 0 -3.611835 1.169148 -0.521515 25 1 0 6.219529 -1.447280 1.101432 26 1 0 -4.329866 1.138254 1.709922 27 1 0 -3.275547 -0.041841 2.123198 28 1 0 -6.304059 -0.992967 -0.156828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4306691 0.1609011 0.1550810 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 968.6404867495 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.804951816 A.U. after 11 cycles Convg = 0.4946D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002370954 RMS 0.000394860 Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 6.55D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00106 0.00231 0.00242 0.00310 0.00723 Eigenvalues --- 0.01413 0.01446 0.02034 0.02282 0.02349 Eigenvalues --- 0.03651 0.03742 0.03969 0.04007 0.04129 Eigenvalues --- 0.04256 0.04296 0.04552 0.04746 0.04980 Eigenvalues --- 0.05333 0.05407 0.05492 0.05554 0.05768 Eigenvalues --- 0.06824 0.08213 0.09291 0.09729 0.11602 Eigenvalues --- 0.12099 0.12673 0.12965 0.13794 0.15977 Eigenvalues --- 0.16002 0.16040 0.16477 0.17721 0.19523 Eigenvalues --- 0.21275 0.21881 0.22009 0.22505 0.22704 Eigenvalues --- 0.24850 0.25028 0.25052 0.25182 0.26638 Eigenvalues --- 0.27461 0.27790 0.28252 0.29399 0.34338 Eigenvalues --- 0.34358 0.34370 0.34381 0.34392 0.34433 Eigenvalues --- 0.34462 0.34520 0.34612 0.35027 0.37747 Eigenvalues --- 0.38479 0.42416 0.44039 0.44405 0.45619 Eigenvalues --- 0.65454 0.76826 0.85431 0.92206 0.92840 Eigenvalues --- 0.94112 0.97208 1.817781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 5.52807 -8.14759 2.35327 1.40513 0.45425 DIIS coeff's: -0.36875 -0.12050 -0.09573 0.00260 -0.01849 DIIS coeff's: 0.00775 Cosine: 0.569 > 0.500 Length: 2.464 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01475922 RMS(Int)= 0.00006431 Iteration 2 RMS(Cart)= 0.00010594 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55413 -0.00013 -0.00083 -0.00009 -0.00092 2.55321 R2 2.86151 0.00090 0.00212 -0.00048 0.00164 2.86315 R3 2.29128 -0.00014 -0.00045 0.00039 -0.00006 2.29122 R4 2.73442 -0.00007 -0.00080 -0.00016 -0.00095 2.73347 R5 2.90230 -0.00022 -0.00061 0.00001 -0.00060 2.90171 R6 2.06456 -0.00003 -0.00008 0.00002 -0.00006 2.06450 R7 2.06546 -0.00004 -0.00024 0.00017 -0.00007 2.06539 R8 2.87602 -0.00023 -0.00059 0.00039 -0.00019 2.87583 R9 2.06974 0.00007 0.00039 -0.00019 0.00020 2.06994 R10 2.06368 0.00012 0.00020 -0.00010 0.00010 2.06378 R11 2.85618 0.00086 0.00231 -0.00041 0.00191 2.85809 R12 2.07317 0.00002 -0.00002 -0.00007 -0.00009 2.07308 R13 2.07285 0.00000 -0.00004 0.00012 0.00008 2.07293 R14 2.89509 -0.00038 -0.00044 -0.00050 -0.00093 2.89416 R15 2.06878 0.00005 -0.00004 0.00011 0.00007 2.06885 R16 2.07286 0.00008 0.00016 -0.00000 0.00016 2.07302 R17 2.56619 -0.00111 -0.00274 0.00039 -0.00236 2.56383 R18 2.28697 0.00052 0.00036 -0.00001 0.00035 2.28732 R19 2.89228 0.00067 0.00191 -0.00065 0.00127 2.89355 R20 2.77752 0.00039 0.00085 0.00027 0.00112 2.77864 R21 2.07565 0.00002 0.00002 -0.00004 -0.00002 2.07563 R22 1.83915 0.00235 0.00246 -0.00010 0.00236 1.84151 R23 2.57546 -0.00157 -0.00370 0.00054 -0.00316 2.57231 R24 2.28603 0.00099 0.00082 -0.00013 0.00068 2.28671 R25 1.92376 0.00013 0.00028 -0.00007 0.00021 1.92397 R26 1.92739 0.00011 0.00024 -0.00006 0.00019 1.92758 R27 1.83908 0.00237 0.00249 -0.00008 0.00241 1.84149 A1 1.94531 -0.00015 -0.00076 0.00002 -0.00074 1.94457 A2 2.16047 0.00021 0.00003 0.00108 0.00111 2.16157 A3 2.17686 -0.00005 0.00070 -0.00104 -0.00034 2.17652 A4 2.01968 0.00088 0.00158 0.00062 0.00220 2.02189 A5 1.92272 -0.00008 -0.00015 0.00006 -0.00009 1.92263 A6 1.92890 0.00008 -0.00010 -0.00073 -0.00083 1.92808 A7 1.88809 -0.00004 -0.00095 0.00070 -0.00025 1.88784 A8 1.92228 -0.00000 -0.00035 0.00062 0.00027 1.92255 A9 1.91019 0.00001 0.00058 -0.00022 0.00035 1.91054 A10 1.89098 0.00003 0.00100 -0.00044 0.00056 1.89154 A11 1.86614 -0.00020 -0.00029 -0.00014 -0.00043 1.86572 A12 1.90042 0.00002 -0.00053 0.00045 -0.00007 1.90036 A13 1.91059 0.00009 0.00021 0.00036 0.00057 1.91117 A14 1.95276 0.00011 0.00024 0.00044 0.00067 1.95343 A15 1.95369 0.00005 0.00063 -0.00070 -0.00008 1.95361 A16 1.87964 -0.00008 -0.00025 -0.00038 -0.00064 1.87899 A17 1.95869 -0.00023 -0.00078 0.00018 -0.00060 1.95809 A18 1.93976 0.00017 0.00053 -0.00004 0.00049 1.94025 A19 1.93107 0.00006 0.00094 -0.00026 0.00068 1.93175 A20 1.88831 -0.00001 -0.00075 0.00074 -0.00001 1.88830 A21 1.89034 0.00007 -0.00016 -0.00045 -0.00061 1.88973 A22 1.85163 -0.00006 0.00023 -0.00018 0.00005 1.85169 A23 1.95331 -0.00012 0.00014 0.00019 0.00033 1.95364 A24 1.91676 0.00007 0.00022 0.00035 0.00057 1.91733 A25 1.91683 0.00006 -0.00013 0.00001 -0.00012 1.91671 A26 1.90835 0.00004 0.00035 -0.00043 -0.00008 1.90827 A27 1.91150 0.00000 -0.00012 -0.00011 -0.00023 1.91127 A28 1.85445 -0.00005 -0.00049 -0.00002 -0.00051 1.85394 A29 1.94177 -0.00014 -0.00015 0.00020 0.00004 1.94181 A30 2.20124 -0.00035 -0.00134 0.00032 -0.00103 2.20022 A31 2.14018 0.00049 0.00150 -0.00051 0.00099 2.14116 A32 1.93302 -0.00011 -0.00028 -0.00019 -0.00047 1.93255 A33 1.93432 0.00004 0.00008 -0.00011 -0.00003 1.93430 A34 1.91112 0.00009 0.00088 -0.00005 0.00082 1.91195 A35 1.95910 -0.00001 0.00027 -0.00069 -0.00041 1.95869 A36 1.86172 0.00007 -0.00018 0.00093 0.00075 1.86248 A37 1.86126 -0.00008 -0.00075 0.00016 -0.00059 1.86067 A38 1.85084 0.00008 0.00089 -0.00087 0.00002 1.85087 A39 1.93321 -0.00002 0.00051 0.00031 0.00068 1.93389 A40 2.21459 -0.00040 -0.00167 0.00026 -0.00155 2.21304 A41 2.13475 0.00041 0.00162 -0.00060 0.00087 2.13562 A42 1.91857 0.00000 -0.00046 -0.00015 -0.00061 1.91795 A43 1.91534 -0.00008 -0.00075 0.00013 -0.00062 1.91471 A44 1.86311 -0.00002 -0.00088 0.00018 -0.00071 1.86240 A45 1.85372 0.00006 0.00082 -0.00102 -0.00020 1.85352 D1 3.09590 0.00004 -0.00025 0.00475 0.00450 3.10040 D2 -0.01164 0.00005 0.00049 0.00297 0.00346 -0.00818 D3 -1.68470 -0.00015 0.00916 -0.01283 -0.00367 -1.68836 D4 0.44356 -0.00015 0.00856 -0.01249 -0.00393 0.43963 D5 2.51115 -0.00009 0.00914 -0.01302 -0.00388 2.50727 D6 1.42247 -0.00015 0.00839 -0.01098 -0.00258 1.41989 D7 -2.73246 -0.00016 0.00779 -0.01064 -0.00285 -2.73531 D8 -0.66487 -0.00009 0.00837 -0.01116 -0.00280 -0.66767 D9 3.08640 -0.00000 0.01354 -0.00571 0.00783 3.09423 D10 0.97358 -0.00004 0.01374 -0.00641 0.00732 0.98090 D11 -1.07709 -0.00001 0.01423 -0.00643 0.00781 -1.06928 D12 -3.09171 0.00004 -0.00140 0.00001 -0.00139 -3.09311 D13 1.07431 0.00009 -0.00028 -0.00103 -0.00131 1.07300 D14 -0.97810 0.00001 -0.00148 -0.00062 -0.00211 -0.98021 D15 1.05929 0.00000 -0.00096 0.00048 -0.00048 1.05881 D16 -1.05787 0.00005 0.00017 -0.00057 -0.00039 -1.05826 D17 -3.11028 -0.00003 -0.00104 -0.00016 -0.00119 -3.11147 D18 -1.01784 -0.00005 -0.00232 0.00077 -0.00155 -1.01939 D19 -3.13501 -0.00000 -0.00119 -0.00027 -0.00146 -3.13647 D20 1.09577 -0.00008 -0.00240 0.00014 -0.00226 1.09351 D21 3.13411 0.00000 0.00498 0.00413 0.00911 -3.13997 D22 -1.02617 0.00002 0.00566 0.00396 0.00962 -1.01655 D23 1.00715 0.00004 0.00512 0.00414 0.00926 1.01641 D24 -1.06983 -0.00003 0.00430 0.00485 0.00914 -1.06069 D25 1.05308 -0.00001 0.00498 0.00468 0.00965 1.06274 D26 3.08640 0.00000 0.00444 0.00486 0.00930 3.09569 D27 1.04189 -0.00001 0.00454 0.00418 0.00873 1.05061 D28 -3.11839 0.00001 0.00522 0.00401 0.00924 -3.10915 D29 -1.08507 0.00003 0.00468 0.00419 0.00888 -1.07619 D30 -3.12646 -0.00001 -0.00484 0.00510 0.00027 -3.12619 D31 0.01579 0.00001 -0.00441 0.00420 -0.00021 0.01558 D32 -0.98003 0.00005 -0.00520 0.00568 0.00048 -0.97955 D33 2.16222 0.00007 -0.00478 0.00479 0.00001 2.16222 D34 1.01985 0.00002 -0.00540 0.00563 0.00023 1.02008 D35 -2.12109 0.00004 -0.00497 0.00473 -0.00025 -2.12133 D36 3.02138 0.00006 0.00247 0.00708 0.00955 3.03093 D37 -1.07550 0.00000 0.00268 0.00597 0.00864 -1.06686 D38 0.97305 -0.00001 0.00233 0.00607 0.00840 0.98145 D39 0.89364 0.00003 0.00186 0.00681 0.00867 0.90230 D40 3.07994 -0.00003 0.00207 0.00570 0.00776 3.08770 D41 -1.15470 -0.00005 0.00171 0.00580 0.00752 -1.14717 D42 -1.13179 0.00006 0.00232 0.00714 0.00946 -1.12233 D43 1.05451 0.00000 0.00253 0.00603 0.00856 1.06307 D44 3.10306 -0.00001 0.00218 0.00613 0.00831 3.11137 D45 -3.13848 0.00002 -0.00016 0.00025 0.00009 -3.13839 D46 0.00249 0.00001 -0.00056 0.00111 0.00055 0.00304 D47 -3.04621 0.00002 -0.00778 0.00730 -0.00049 -3.04670 D48 0.13323 -0.00004 -0.00868 0.00823 -0.00045 0.13278 D49 1.06471 0.00006 -0.00787 0.00809 0.00021 1.06493 D50 -2.03903 0.00000 -0.00877 0.00903 0.00025 -2.03878 D51 -0.96781 0.00011 -0.00700 0.00770 0.00070 -0.96712 D52 2.21163 0.00005 -0.00790 0.00863 0.00073 2.21236 D53 3.08956 0.00010 0.00179 -0.00050 0.00129 3.09086 D54 -1.14962 0.00003 -0.00001 -0.00029 -0.00029 -1.14992 D55 -1.02208 -0.00002 0.00169 -0.00134 0.00035 -1.02174 D56 1.02192 -0.00009 -0.00011 -0.00113 -0.00124 1.02068 D57 1.01072 0.00002 0.00116 -0.00048 0.00067 1.01139 D58 3.05472 -0.00005 -0.00065 -0.00027 -0.00091 3.05381 D59 -3.10183 -0.00002 -0.00160 0.00141 -0.00019 -3.10202 D60 0.00394 0.00002 -0.00081 0.00054 -0.00028 0.00366 Item Value Threshold Converged? Maximum Force 0.002371 0.002500 YES RMS Force 0.000395 0.001667 YES Maximum Displacement 0.050787 0.010000 NO RMS Displacement 0.014756 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351098 0.000000 3 C 1.515115 2.369800 0.000000 4 O 1.212462 2.262843 2.420225 0.000000 5 C 2.371029 1.446489 3.712041 2.673366 0.000000 6 C 2.501375 3.244181 1.535517 3.180784 4.483041 7 C 3.643577 2.384943 4.736842 4.159734 1.521824 8 C 3.856687 4.562590 2.529726 4.546344 5.895241 9 C 4.888726 3.766743 6.134920 5.132400 2.530377 10 O 4.870802 5.516902 3.727420 5.458447 6.749492 11 O 4.335466 5.035503 2.839788 5.077096 6.444507 12 C 6.145598 4.901728 7.241873 6.538208 3.878397 13 N 5.233680 4.284049 6.547514 5.289078 2.981101 14 O 7.247265 6.077608 8.442115 7.487613 4.903384 15 O 6.405563 5.079544 7.299607 6.994535 4.350481 16 H 2.155661 2.452413 1.092488 3.257385 3.888172 17 H 2.126651 3.206785 1.092958 2.632360 4.436488 18 H 2.619667 2.077903 4.040385 2.594771 1.095365 19 H 2.663667 2.083209 4.045211 2.674490 1.092107 20 H 2.775078 3.092731 2.185825 3.567428 4.237329 21 H 2.725586 3.687012 2.179638 2.980765 4.707565 22 H 3.883436 2.613580 4.795676 4.536833 2.155517 23 H 3.909500 2.613878 4.793226 4.581609 2.156713 24 H 5.030285 4.063897 6.366102 5.099835 2.743794 25 H 5.670939 6.319635 4.402710 6.284071 7.607499 26 H 6.154963 5.245955 7.511435 6.110105 3.887797 27 H 5.489570 4.480832 6.671935 5.679607 3.383907 28 H 8.003715 6.777818 9.119960 8.327902 5.700158 6 7 8 9 10 6 C 0.000000 7 C 5.462006 0.000000 8 C 1.512434 6.761424 0.000000 9 C 6.825405 1.531523 8.189166 0.000000 10 O 2.369820 7.576336 1.356722 8.946951 0.000000 11 O 2.430604 7.259437 1.210398 8.738288 2.253689 12 C 7.931159 2.519930 9.195398 1.531202 9.940266 13 N 6.975039 2.471629 8.406790 1.470390 8.990757 14 O 9.134846 3.719744 10.449467 2.382854 11.175976 15 O 7.963205 2.840483 9.098897 2.455319 9.836132 16 H 2.169635 4.605839 2.787792 6.094270 4.034153 17 H 2.161229 5.563392 2.759831 6.903428 4.019560 18 H 5.030486 2.181864 6.423103 2.811689 7.377741 19 H 4.502356 2.179507 5.990274 2.805921 6.673890 20 H 1.097026 5.011809 2.127650 6.357842 2.592946 21 H 1.096946 5.865823 2.128654 7.096600 2.611460 22 H 5.722087 1.094789 6.894378 2.157415 7.829937 23 H 5.260434 1.096994 6.487861 2.161255 7.167630 24 H 7.219433 2.162783 8.606332 1.098377 9.455583 25 H 3.198766 8.395330 1.876499 9.802565 0.974487 26 H 7.958014 3.358392 9.403286 2.053602 9.976576 27 H 6.918275 2.722526 8.294529 2.052785 8.762830 28 H 9.804553 4.397565 11.063173 3.215613 11.779361 11 12 13 14 15 11 O 0.000000 12 C 9.680892 0.000000 13 N 9.125455 2.491950 0.000000 14 O 10.962976 1.361207 2.898695 0.000000 15 O 9.515139 1.210076 3.448184 2.253997 0.000000 16 H 2.819622 7.016737 6.694999 8.284604 6.908140 17 H 2.771216 8.053569 7.349059 9.211277 8.159566 18 H 6.865346 4.187904 3.384258 5.047968 4.796163 19 H 6.709053 4.249938 2.675927 5.139116 4.846264 20 H 3.126090 7.374931 6.427767 8.592208 7.348941 21 H 3.115777 8.327539 7.064908 9.447542 8.498258 22 H 7.218488 2.686617 3.410593 3.935339 2.715796 23 H 7.062285 2.790775 2.726829 4.060723 2.807994 24 H 9.088836 2.125623 2.071650 2.576294 3.143279 25 H 2.281124 10.749527 9.904494 12.011025 10.583369 26 H 10.124430 2.692552 1.018123 2.583678 3.782516 27 H 9.071636 2.690143 1.020029 3.209596 3.385316 28 H 11.543944 1.882170 3.762840 0.974472 2.282403 16 17 18 19 20 16 H 0.000000 17 H 1.772280 0.000000 18 H 4.277940 4.533628 0.000000 19 H 4.429925 4.785303 1.765863 0.000000 20 H 2.529138 3.080235 4.988943 4.177868 0.000000 21 H 3.081569 2.524779 5.173473 4.513420 1.753264 22 H 4.457733 5.550475 2.525256 3.077197 5.363854 23 H 4.594656 5.750478 3.081458 2.529154 4.617721 24 H 6.382506 6.996511 2.574752 3.102977 6.899671 25 H 4.588043 4.565136 8.212149 7.592240 3.480255 26 H 7.674612 8.274121 4.117035 3.574277 7.425242 27 H 6.771749 7.568538 4.031053 3.006982 6.233072 28 H 8.874341 9.914669 5.891606 5.987315 9.218764 21 22 23 24 25 21 H 0.000000 22 H 6.266117 0.000000 23 H 5.732129 1.753000 0.000000 24 H 7.430933 2.524647 3.067888 0.000000 25 H 3.492063 8.574270 7.978427 10.308254 0.000000 26 H 8.001325 4.184633 3.668032 2.344126 10.898179 27 H 7.049995 3.689388 2.551918 2.928021 9.668842 28 H 10.183226 4.479219 4.612208 3.474174 12.586518 26 27 28 26 H 0.000000 27 H 1.635286 0.000000 28 H 3.454646 3.908047 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413700 1.099238 -0.500400 2 8 0 0.348959 0.267554 -0.490620 3 6 0 2.693706 0.355480 -0.822860 4 8 0 1.348486 2.282850 -0.245696 5 6 0 -0.918564 0.869968 -0.140172 6 6 0 3.434773 -0.008429 0.471822 7 6 0 -1.974059 -0.219933 -0.258462 8 6 0 4.755032 -0.694632 0.200718 9 6 0 -3.372931 0.298332 0.088123 10 8 0 5.384279 -1.024724 1.356478 11 8 0 5.222449 -0.935021 -0.889602 12 6 0 -4.431743 -0.772308 -0.189773 13 7 0 -3.422204 0.782305 1.475708 14 8 0 -5.684155 -0.275318 0.003484 15 8 0 -4.233031 -1.924943 -0.499980 16 1 0 2.476410 -0.547181 -1.398633 17 1 0 3.323521 1.009190 -1.431592 18 1 0 -1.114681 1.704888 -0.821547 19 1 0 -0.862139 1.275016 0.872473 20 1 0 2.828289 -0.669775 1.102904 21 1 0 3.630330 0.888970 1.071591 22 1 0 -1.978975 -0.623935 -1.275969 23 1 0 -1.719524 -1.057527 0.402630 24 1 0 -3.615986 1.156727 -0.552589 25 1 0 6.218824 -1.454881 1.095470 26 1 0 -4.343295 1.167164 1.675827 27 1 0 -3.284935 0.001387 2.117411 28 1 0 -6.297778 -1.015676 -0.154415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4263595 0.1611175 0.1550486 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 968.6756316960 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.804975216 A.U. after 10 cycles Convg = 0.6181D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001231834 RMS 0.000205381 Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.26D+00 RLast= 4.23D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00000 0.00231 0.00242 0.00339 0.00724 Eigenvalues --- 0.01414 0.01445 0.01881 0.02038 0.02719 Eigenvalues --- 0.03661 0.03924 0.03978 0.04009 0.04166 Eigenvalues --- 0.04270 0.04308 0.04664 0.04752 0.05025 Eigenvalues --- 0.05346 0.05432 0.05517 0.05673 0.05790 Eigenvalues --- 0.06829 0.08217 0.09304 0.09701 0.11640 Eigenvalues --- 0.12155 0.12692 0.13121 0.13886 0.15995 Eigenvalues --- 0.16014 0.16040 0.16569 0.17684 0.19650 Eigenvalues --- 0.21880 0.21963 0.22327 0.22742 0.23405 Eigenvalues --- 0.24744 0.25019 0.25041 0.25281 0.26604 Eigenvalues --- 0.27444 0.27735 0.28775 0.32413 0.34307 Eigenvalues --- 0.34364 0.34366 0.34385 0.34413 0.34449 Eigenvalues --- 0.34504 0.34571 0.34586 0.35180 0.37824 Eigenvalues --- 0.38420 0.40928 0.44037 0.44127 0.59280 Eigenvalues --- 0.63344 0.76826 0.85262 0.89635 0.93017 Eigenvalues --- 0.94201 0.96673 2.525451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.96713 2.50741 -5.47454 Cosine: 0.955 > 0.500 Length: 1.741 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.16557164 RMS(Int)= 0.00782647 Iteration 2 RMS(Cart)= 0.01360198 RMS(Int)= 0.00004738 Iteration 3 RMS(Cart)= 0.00009675 RMS(Int)= 0.00001558 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55321 0.00006 -0.00846 -0.00171 -0.01017 2.54303 R2 2.86315 0.00057 -0.00267 -0.00063 -0.00331 2.85984 R3 2.29122 -0.00013 0.00229 0.00057 0.00286 2.29408 R4 2.73347 0.00016 -0.00833 -0.00120 -0.00954 2.72393 R5 2.90171 -0.00013 -0.00002 -0.00037 -0.00040 2.90131 R6 2.06450 -0.00003 -0.00030 -0.00021 -0.00051 2.06399 R7 2.06539 -0.00002 0.00096 0.00054 0.00150 2.06689 R8 2.87583 -0.00016 0.00161 0.00024 0.00185 2.87768 R9 2.06994 0.00006 -0.00044 -0.00051 -0.00095 2.06899 R10 2.06378 0.00006 0.00058 0.00026 0.00083 2.06462 R11 2.85809 0.00047 -0.00216 -0.00081 -0.00297 2.85512 R12 2.07308 0.00005 -0.00023 -0.00022 -0.00044 2.07264 R13 2.07293 -0.00003 0.00043 0.00018 0.00061 2.07353 R14 2.89416 -0.00016 -0.00116 -0.00082 -0.00198 2.89218 R15 2.06885 0.00004 0.00047 0.00031 0.00078 2.06963 R16 2.07302 0.00002 -0.00011 -0.00010 -0.00020 2.07281 R17 2.56383 -0.00032 -0.00698 -0.00048 -0.00745 2.55638 R18 2.28732 0.00034 0.00091 -0.00006 0.00085 2.28817 R19 2.89355 0.00041 -0.00611 -0.00186 -0.00797 2.88558 R20 2.77864 0.00018 0.00463 0.00111 0.00574 2.78437 R21 2.07563 -0.00001 -0.00067 -0.00046 -0.00113 2.07450 R22 1.84151 0.00122 -0.00190 -0.00057 -0.00247 1.83904 R23 2.57231 -0.00057 -0.00631 0.00011 -0.00620 2.56611 R24 2.28671 0.00064 0.00097 -0.00015 0.00082 2.28753 R25 1.92397 0.00007 0.00033 0.00007 0.00040 1.92437 R26 1.92758 0.00006 0.00027 -0.00002 0.00026 1.92783 R27 1.84149 0.00123 -0.00187 -0.00051 -0.00238 1.83910 A1 1.94457 0.00009 0.00534 0.00153 0.00685 1.95142 A2 2.16157 -0.00013 0.00287 0.00150 0.00434 2.16591 A3 2.17652 0.00004 -0.00803 -0.00284 -0.01089 2.16563 A4 2.02189 0.00030 0.00447 0.00179 0.00626 2.02815 A5 1.92263 -0.00007 -0.00045 -0.00067 -0.00114 1.92149 A6 1.92808 0.00012 0.00188 0.00049 0.00235 1.93043 A7 1.88784 -0.00004 -0.00005 0.00041 0.00034 1.88818 A8 1.92255 -0.00002 0.00532 0.00309 0.00841 1.93096 A9 1.91054 -0.00001 -0.00466 -0.00247 -0.00712 1.90341 A10 1.89154 0.00001 -0.00226 -0.00095 -0.00319 1.88835 A11 1.86572 -0.00011 0.00173 -0.00032 0.00141 1.86712 A12 1.90036 0.00003 0.00256 0.00085 0.00339 1.90375 A13 1.91117 0.00002 0.00064 -0.00053 0.00011 1.91127 A14 1.95343 0.00002 0.00144 0.00176 0.00320 1.95662 A15 1.95361 0.00010 -0.00423 -0.00161 -0.00583 1.94777 A16 1.87899 -0.00006 -0.00192 -0.00013 -0.00205 1.87694 A17 1.95809 -0.00011 0.00047 0.00010 0.00055 1.95864 A18 1.94025 0.00014 0.00243 0.00138 0.00380 1.94405 A19 1.93175 -0.00003 -0.00343 -0.00169 -0.00512 1.92663 A20 1.88830 -0.00005 0.00283 0.00163 0.00444 1.89274 A21 1.88973 0.00009 -0.00095 -0.00102 -0.00198 1.88775 A22 1.85169 -0.00003 -0.00141 -0.00041 -0.00181 1.84988 A23 1.95364 -0.00006 0.00123 0.00033 0.00156 1.95520 A24 1.91733 -0.00002 -0.00013 0.00029 0.00016 1.91749 A25 1.91671 0.00007 0.00056 0.00026 0.00082 1.91753 A26 1.90827 0.00004 -0.00073 -0.00025 -0.00098 1.90728 A27 1.91127 -0.00001 -0.00011 -0.00049 -0.00061 1.91066 A28 1.85394 -0.00002 -0.00094 -0.00016 -0.00111 1.85284 A29 1.94181 -0.00007 0.00336 0.00019 0.00355 1.94536 A30 2.20022 -0.00021 -0.00031 0.00056 0.00025 2.20046 A31 2.14116 0.00029 -0.00305 -0.00075 -0.00380 2.13736 A32 1.93255 -0.00004 0.00160 0.00019 0.00173 1.93428 A33 1.93430 0.00005 -0.00055 -0.00037 -0.00094 1.93335 A34 1.91195 0.00003 0.00247 0.00127 0.00371 1.91566 A35 1.95869 -0.00005 -0.00802 -0.00423 -0.01225 1.94644 A36 1.86248 0.00004 0.00560 0.00330 0.00888 1.87136 A37 1.86067 -0.00003 -0.00071 0.00011 -0.00057 1.86010 A38 1.85087 0.00013 -0.00252 -0.00118 -0.00370 1.84717 A39 1.93389 -0.00004 0.00378 0.00024 0.00397 1.93786 A40 2.21304 -0.00021 -0.00146 0.00025 -0.00126 2.21178 A41 2.13562 0.00026 -0.00279 -0.00064 -0.00349 2.13213 A42 1.91795 0.00001 -0.00146 -0.00017 -0.00163 1.91633 A43 1.91471 -0.00004 -0.00157 -0.00024 -0.00181 1.91290 A44 1.86240 -0.00001 0.00024 0.00054 0.00077 1.86318 A45 1.85352 0.00016 -0.00357 -0.00152 -0.00510 1.84842 D1 3.10040 -0.00008 0.02018 0.01301 0.03324 3.13364 D2 -0.00818 -0.00004 0.01469 0.00713 0.02176 0.01358 D3 -1.68836 -0.00014 -0.11868 -0.06678 -0.18545 -1.87381 D4 0.43963 -0.00013 -0.11104 -0.06301 -0.17403 0.26560 D5 2.50727 -0.00007 -0.11273 -0.06363 -0.17634 2.33093 D6 1.41989 -0.00018 -0.11287 -0.06074 -0.17363 1.24625 D7 -2.73531 -0.00017 -0.10523 -0.05697 -0.16222 -2.89752 D8 -0.66767 -0.00011 -0.10692 -0.05759 -0.16453 -0.83219 D9 3.09423 -0.00008 -0.06612 -0.03462 -0.10074 2.99349 D10 0.98090 -0.00005 -0.07029 -0.03703 -0.10732 0.87358 D11 -1.06928 -0.00000 -0.06981 -0.03706 -0.10687 -1.17615 D12 -3.09311 0.00005 0.01809 0.00822 0.02631 -3.06679 D13 1.07300 0.00010 0.01239 0.00507 0.01746 1.09046 D14 -0.98021 0.00007 0.01479 0.00579 0.02058 -0.95963 D15 1.05881 -0.00004 0.01251 0.00599 0.01848 1.07730 D16 -1.05826 0.00000 0.00681 0.00284 0.00963 -1.04863 D17 -3.11147 -0.00003 0.00920 0.00355 0.01275 -3.09872 D18 -1.01939 -0.00004 0.01490 0.00680 0.02171 -0.99768 D19 -3.13647 0.00000 0.00920 0.00365 0.01285 -3.12361 D20 1.09351 -0.00003 0.01160 0.00436 0.01597 1.10949 D21 -3.13997 0.00001 0.00825 0.00170 0.00995 -3.13002 D22 -1.01655 0.00001 0.00806 0.00181 0.00987 -1.00668 D23 1.01641 0.00001 0.00717 0.00193 0.00909 1.02550 D24 -1.06069 -0.00002 0.01329 0.00355 0.01684 -1.04385 D25 1.06274 -0.00002 0.01310 0.00365 0.01675 1.07949 D26 3.09569 -0.00002 0.01220 0.00378 0.01598 3.11167 D27 1.05061 -0.00001 0.00882 0.00349 0.01231 1.06293 D28 -3.10915 -0.00001 0.00863 0.00360 0.01223 -3.09692 D29 -1.07619 -0.00001 0.00774 0.00372 0.01146 -1.06474 D30 -3.12619 -0.00003 0.03819 0.02172 0.05991 -3.06628 D31 0.01558 0.00001 0.03884 0.02064 0.05948 0.07506 D32 -0.97955 0.00003 0.04355 0.02467 0.06822 -0.91132 D33 2.16222 0.00008 0.04420 0.02359 0.06779 2.23001 D34 1.02008 0.00002 0.04287 0.02450 0.06736 1.08744 D35 -2.12133 0.00007 0.04351 0.02342 0.06693 -2.05441 D36 3.03093 -0.00001 0.01669 0.01301 0.02970 3.06063 D37 -1.06686 -0.00007 0.00705 0.00739 0.01444 -1.05242 D38 0.98145 -0.00005 0.00737 0.00808 0.01545 0.99690 D39 0.90230 0.00002 0.01654 0.01259 0.02914 0.93145 D40 3.08770 -0.00003 0.00691 0.00698 0.01388 3.10158 D41 -1.14717 -0.00002 0.00723 0.00767 0.01489 -1.13228 D42 -1.12233 0.00003 0.01815 0.01321 0.03137 -1.09097 D43 1.06307 -0.00002 0.00852 0.00759 0.01610 1.07917 D44 3.11137 -0.00001 0.00884 0.00828 0.01712 3.12849 D45 -3.13839 0.00003 0.00570 0.00223 0.00793 -3.13045 D46 0.00304 -0.00001 0.00508 0.00327 0.00835 0.01139 D47 -3.04670 0.00005 0.04977 0.03010 0.07987 -2.96683 D48 0.13278 0.00000 0.06427 0.03448 0.09875 0.23153 D49 1.06493 0.00005 0.05522 0.03357 0.08876 1.15369 D50 -2.03878 0.00000 0.06972 0.03794 0.10765 -1.93114 D51 -0.96712 0.00009 0.05699 0.03372 0.09074 -0.87638 D52 2.21236 0.00004 0.07150 0.03810 0.10962 2.32198 D53 3.09086 0.00005 0.00019 -0.00120 -0.00103 3.08983 D54 -1.14992 0.00002 -0.00130 -0.00078 -0.00210 -1.15202 D55 -1.02174 0.00000 -0.00408 -0.00436 -0.00843 -1.03017 D56 1.02068 -0.00003 -0.00557 -0.00395 -0.00951 1.01117 D57 1.01139 0.00000 -0.00206 -0.00259 -0.00464 1.00676 D58 3.05381 -0.00003 -0.00355 -0.00217 -0.00571 3.04809 D59 -3.10202 -0.00002 0.01300 0.00611 0.01911 -3.08291 D60 0.00366 0.00002 -0.00071 0.00198 0.00128 0.00494 Item Value Threshold Converged? Maximum Force 0.001232 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.560424 0.010000 NO RMS Displacement 0.169032 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345716 0.000000 3 C 1.513365 2.369471 0.000000 4 O 1.213975 2.261941 2.413097 0.000000 5 C 2.366816 1.441442 3.708795 2.678360 0.000000 6 C 2.498781 3.342233 1.535306 3.093499 4.571013 7 C 3.634512 2.382985 4.730283 4.158180 1.522803 8 C 3.852254 4.643764 2.528718 4.469771 5.970150 9 C 4.880813 3.763479 6.128550 5.132874 2.531652 10 O 4.866714 5.619898 3.723349 5.367516 6.856115 11 O 4.330969 5.086797 2.840639 5.022434 6.486302 12 C 6.131694 4.897779 7.229117 6.530903 3.878027 13 N 5.251629 4.279697 6.571578 5.328582 2.974807 14 O 7.221839 6.064379 8.415876 7.468298 4.897503 15 O 6.404121 5.087663 7.300723 6.999189 4.357360 16 H 2.155606 2.426936 1.092218 3.270673 3.863045 17 H 2.125960 3.158197 1.093752 2.666467 4.389741 18 H 2.579354 2.075595 4.007259 2.532781 1.094863 19 H 2.706423 2.079233 4.080400 2.756218 1.092548 20 H 2.783770 3.257470 2.188188 3.469955 4.391367 21 H 2.709522 3.777971 2.175986 2.850652 4.794777 22 H 3.842459 2.608884 4.754050 4.492285 2.156802 23 H 3.930230 2.618309 4.819870 4.618908 2.158089 24 H 5.010945 4.065138 6.344234 5.079328 2.755109 25 H 5.662325 6.410399 4.394509 6.194680 7.701541 26 H 6.169107 5.241520 7.531210 6.144212 3.883213 27 H 5.521394 4.476751 6.714295 5.739335 3.374139 28 H 7.976278 6.763063 9.091296 8.306974 5.692043 6 7 8 9 10 6 C 0.000000 7 C 5.632836 0.000000 8 C 1.510864 6.916573 0.000000 9 C 6.984902 1.530476 8.337091 0.000000 10 O 2.368180 7.803256 1.352778 9.172685 0.000000 11 O 2.429706 7.344709 1.210848 8.816652 2.248227 12 C 8.122913 2.517104 9.379657 1.526983 10.225017 13 N 7.156062 2.472429 8.580953 1.473425 9.242697 14 O 9.314448 3.710704 10.620664 2.379896 11.457471 15 O 8.184896 2.845672 9.318853 2.451055 10.160487 16 H 2.175335 4.559019 2.802641 6.052090 4.025925 17 H 2.156402 5.467781 2.743598 6.813686 4.017865 18 H 5.025412 2.184611 6.413839 2.808608 7.380186 19 H 4.610455 2.176573 6.086098 2.808495 6.795364 20 H 1.096792 5.308917 2.129394 6.634255 2.568705 21 H 1.097266 6.043259 2.126056 7.266251 2.638962 22 H 5.863486 1.095201 7.020907 2.156081 8.030077 23 H 5.517839 1.096886 6.729506 2.159811 7.503829 24 H 7.320573 2.164132 8.694732 1.097776 9.604058 25 H 3.193769 8.602641 1.869636 10.010186 0.973179 26 H 8.127391 3.358457 9.568187 2.055326 10.220592 27 H 7.156205 2.723091 8.528528 2.054320 9.094764 28 H 9.996881 4.385641 11.250081 3.207978 12.085702 11 12 13 14 15 11 O 0.000000 12 C 9.778682 0.000000 13 N 9.235959 2.480626 0.000000 14 O 11.040942 1.357926 2.933421 0.000000 15 O 9.646940 1.210509 3.398514 2.249290 0.000000 16 H 2.859584 6.964744 6.649256 8.222736 6.864780 17 H 2.732794 7.932513 7.335849 9.071350 8.046550 18 H 6.845638 4.195351 3.363261 5.029942 4.834219 19 H 6.778933 4.239892 2.668450 5.146340 4.817261 20 H 3.145996 7.712694 6.680463 8.920656 7.725355 21 H 3.094746 8.529729 7.292664 9.638206 8.730581 22 H 7.271003 2.697050 3.412221 3.911074 2.775687 23 H 7.214361 2.773554 2.733575 4.061913 2.760858 24 H 9.121438 2.128224 2.073399 2.545061 3.172467 25 H 2.269868 11.015821 10.140983 12.272716 10.892032 26 H 10.226698 2.681850 1.018334 2.626933 3.734004 27 H 9.228422 2.671468 1.020164 3.258278 3.300724 28 H 11.631759 1.874968 3.773169 0.973210 2.270769 16 17 18 19 20 16 H 0.000000 17 H 1.770664 0.000000 18 H 4.287000 4.444667 0.000000 19 H 4.398379 4.831690 1.764488 0.000000 20 H 2.535684 3.078634 5.052175 4.292568 0.000000 21 H 3.082983 2.520765 5.119693 4.666209 1.752138 22 H 4.413967 5.375928 2.534991 3.075756 5.664977 23 H 4.529548 5.701039 3.083837 2.521859 5.008657 24 H 6.361511 6.882865 2.582407 3.123332 7.115030 25 H 4.582589 4.551394 8.207541 7.703163 3.464255 26 H 7.632108 8.254645 4.096977 3.571649 7.665554 27 H 6.712589 7.581558 4.009673 2.987320 6.542680 28 H 8.807178 9.764160 5.882123 5.982020 9.569346 21 22 23 24 25 21 H 0.000000 22 H 6.383893 0.000000 23 H 6.029359 1.752515 0.000000 24 H 7.513841 2.520165 3.068216 0.000000 25 H 3.505936 8.754505 8.291346 10.439990 0.000000 26 H 8.212512 4.185010 3.672790 2.343183 11.128087 27 H 7.363280 3.693765 2.558841 2.928498 9.984078 28 H 10.388103 4.463676 4.598661 3.455138 12.874083 26 27 28 26 H 0.000000 27 H 1.636034 0.000000 28 H 3.469950 3.923312 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393630 0.867591 -0.590783 2 8 0 0.315472 0.088279 -0.387801 3 6 0 2.648484 0.047903 -0.799890 4 8 0 1.367249 2.081256 -0.583211 5 6 0 -0.933101 0.773976 -0.167253 6 6 0 3.554068 0.145126 0.436083 7 6 0 -2.028884 -0.283424 -0.176969 8 6 0 4.869150 -0.572035 0.238731 9 6 0 -3.416830 0.326431 0.032886 10 8 0 5.615177 -0.557227 1.367107 11 8 0 5.244652 -1.104838 -0.781697 12 6 0 -4.503062 -0.739074 -0.095476 13 7 0 -3.491679 1.021138 1.330099 14 8 0 -5.737691 -0.174717 -0.129462 15 8 0 -4.342446 -1.938827 -0.106807 16 1 0 2.396489 -0.993569 -1.011489 17 1 0 3.180630 0.453125 -1.665285 18 1 0 -1.074806 1.521435 -0.954623 19 1 0 -0.894445 1.304342 0.787146 20 1 0 3.063060 -0.268808 1.325196 21 1 0 3.769036 1.195214 0.670809 22 1 0 -2.012820 -0.827275 -1.127460 23 1 0 -1.834898 -1.028448 0.604354 24 1 0 -3.610505 1.082624 -0.738979 25 1 0 6.438660 -1.026893 1.147181 26 1 0 -4.403671 1.462386 1.432927 27 1 0 -3.406274 0.342634 2.087115 28 1 0 -6.368747 -0.915102 -0.156594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5884981 0.1558063 0.1508651 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 967.0324029703 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.805104477 A.U. after 15 cycles Convg = 0.7239D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003016868 RMS 0.000708181 Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.69D-01 RLast= 5.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00217 0.00245 0.00333 0.00727 Eigenvalues --- 0.01297 0.01417 0.01566 0.02051 0.02702 Eigenvalues --- 0.03634 0.03826 0.03972 0.04011 0.04210 Eigenvalues --- 0.04269 0.04353 0.04654 0.04756 0.05037 Eigenvalues --- 0.05348 0.05382 0.05555 0.05675 0.05768 Eigenvalues --- 0.06897 0.08232 0.09277 0.09743 0.11618 Eigenvalues --- 0.12167 0.12694 0.13128 0.13883 0.15990 Eigenvalues --- 0.16008 0.16061 0.16568 0.17685 0.19524 Eigenvalues --- 0.19863 0.21897 0.22384 0.22725 0.22821 Eigenvalues --- 0.24589 0.25011 0.25048 0.25343 0.26683 Eigenvalues --- 0.27292 0.27729 0.28819 0.29944 0.34232 Eigenvalues --- 0.34364 0.34366 0.34386 0.34411 0.34438 Eigenvalues --- 0.34511 0.34545 0.34586 0.35047 0.37840 Eigenvalues --- 0.38413 0.40914 0.44030 0.44099 0.54704 Eigenvalues --- 0.63330 0.76827 0.85176 0.89751 0.93054 Eigenvalues --- 0.94191 0.96451 2.625451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.313 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.20978108 RMS(Int)= 0.01629861 Iteration 2 RMS(Cart)= 0.04551051 RMS(Int)= 0.00062073 Iteration 3 RMS(Cart)= 0.00137917 RMS(Int)= 0.00002257 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54303 0.00302 0.00000 -0.00896 -0.00896 2.53408 R2 2.85984 0.00184 0.00000 -0.00636 -0.00636 2.85348 R3 2.29408 -0.00099 0.00000 0.00323 0.00323 2.29731 R4 2.72393 0.00286 0.00000 -0.00743 -0.00743 2.71650 R5 2.90131 -0.00031 0.00000 0.00051 0.00051 2.90182 R6 2.06399 -0.00002 0.00000 -0.00062 -0.00062 2.06337 R7 2.06689 -0.00007 0.00000 0.00226 0.00226 2.06915 R8 2.87768 -0.00040 0.00000 0.00278 0.00278 2.88046 R9 2.06899 0.00017 0.00000 -0.00194 -0.00194 2.06706 R10 2.06462 0.00005 0.00000 0.00074 0.00074 2.06535 R11 2.85512 0.00107 0.00000 -0.00687 -0.00687 2.84825 R12 2.07264 0.00005 0.00000 -0.00084 -0.00084 2.07180 R13 2.07353 -0.00011 0.00000 0.00074 0.00074 2.07427 R14 2.89218 0.00018 0.00000 0.00013 0.00013 2.89231 R15 2.06963 0.00006 0.00000 0.00088 0.00088 2.07051 R16 2.07281 -0.00007 0.00000 -0.00066 -0.00066 2.07215 R17 2.55638 0.00284 0.00000 -0.00222 -0.00222 2.55416 R18 2.28817 0.00089 0.00000 -0.00000 -0.00000 2.28817 R19 2.88558 0.00171 0.00000 -0.01144 -0.01144 2.87414 R20 2.78437 -0.00041 0.00000 0.00440 0.00440 2.78877 R21 2.07450 -0.00010 0.00000 -0.00173 -0.00173 2.07276 R22 1.83904 0.00255 0.00000 -0.00688 -0.00688 1.83216 R23 2.56611 0.00204 0.00000 0.00097 0.00097 2.56707 R24 2.28753 0.00128 0.00000 -0.00098 -0.00098 2.28655 R25 1.92437 0.00008 0.00000 0.00002 0.00002 1.92439 R26 1.92783 0.00008 0.00000 -0.00009 -0.00009 1.92775 R27 1.83910 0.00264 0.00000 -0.00679 -0.00679 1.83231 A1 1.95142 0.00029 0.00000 0.00883 0.00882 1.96024 A2 2.16591 -0.00127 0.00000 0.00365 0.00364 2.16955 A3 2.16563 0.00098 0.00000 -0.01228 -0.01230 2.15334 A4 2.02815 -0.00027 0.00000 0.00253 0.00253 2.03068 A5 1.92149 0.00034 0.00000 0.00023 0.00019 1.92168 A6 1.93043 0.00016 0.00000 0.00259 0.00254 1.93297 A7 1.88818 -0.00033 0.00000 0.00062 0.00060 1.88878 A8 1.93096 -0.00016 0.00000 0.01184 0.01183 1.94280 A9 1.90341 -0.00005 0.00000 -0.01001 -0.01000 1.89341 A10 1.88835 0.00003 0.00000 -0.00585 -0.00581 1.88253 A11 1.86712 0.00003 0.00000 0.00268 0.00266 1.86979 A12 1.90375 -0.00005 0.00000 0.00356 0.00354 1.90729 A13 1.91127 -0.00021 0.00000 -0.00219 -0.00219 1.90908 A14 1.95662 -0.00012 0.00000 0.00426 0.00425 1.96087 A15 1.94777 0.00039 0.00000 -0.00791 -0.00791 1.93986 A16 1.87694 -0.00006 0.00000 -0.00031 -0.00030 1.87664 A17 1.95864 -0.00010 0.00000 0.00198 0.00196 1.96060 A18 1.94405 0.00025 0.00000 0.00396 0.00394 1.94798 A19 1.92663 -0.00025 0.00000 -0.00828 -0.00828 1.91835 A20 1.89274 -0.00021 0.00000 0.00601 0.00598 1.89873 A21 1.88775 0.00027 0.00000 -0.00192 -0.00193 1.88583 A22 1.84988 0.00004 0.00000 -0.00194 -0.00193 1.84795 A23 1.95520 -0.00013 0.00000 0.00183 0.00183 1.95703 A24 1.91749 -0.00021 0.00000 -0.00093 -0.00093 1.91656 A25 1.91753 0.00021 0.00000 0.00100 0.00100 1.91853 A26 1.90728 0.00019 0.00000 -0.00118 -0.00118 1.90611 A27 1.91066 -0.00004 0.00000 -0.00067 -0.00067 1.90999 A28 1.85284 -0.00000 0.00000 -0.00018 -0.00018 1.85266 A29 1.94536 -0.00043 0.00000 0.00333 0.00333 1.94868 A30 2.20046 -0.00069 0.00000 0.00251 0.00250 2.20297 A31 2.13736 0.00112 0.00000 -0.00584 -0.00584 2.13152 A32 1.93428 0.00007 0.00000 0.00300 0.00293 1.93721 A33 1.93335 -0.00005 0.00000 -0.00118 -0.00121 1.93214 A34 1.91566 -0.00005 0.00000 0.00306 0.00302 1.91868 A35 1.94644 -0.00000 0.00000 -0.01551 -0.01551 1.93093 A36 1.87136 -0.00003 0.00000 0.01010 0.01008 1.88144 A37 1.86010 0.00005 0.00000 0.00108 0.00112 1.86122 A38 1.84717 0.00090 0.00000 -0.00435 -0.00435 1.84281 A39 1.93786 -0.00045 0.00000 0.00250 0.00240 1.94026 A40 2.21178 -0.00074 0.00000 0.00095 0.00084 2.21262 A41 2.13213 0.00121 0.00000 -0.00476 -0.00485 2.12727 A42 1.91633 0.00027 0.00000 0.00020 0.00020 1.91653 A43 1.91290 0.00001 0.00000 -0.00006 -0.00006 1.91284 A44 1.86318 -0.00008 0.00000 0.00307 0.00307 1.86625 A45 1.84842 0.00114 0.00000 -0.00577 -0.00577 1.84265 D1 3.13364 -0.00035 0.00000 0.03898 0.03903 -3.11052 D2 0.01358 -0.00018 0.00000 0.02901 0.02897 0.04255 D3 -1.87381 -0.00028 0.00000 -0.25825 -0.25824 -2.13205 D4 0.26560 -0.00015 0.00000 -0.24139 -0.24137 0.02423 D5 2.33093 -0.00022 0.00000 -0.24662 -0.24660 2.08433 D6 1.24625 -0.00049 0.00000 -0.24805 -0.24806 0.99819 D7 -2.89752 -0.00035 0.00000 -0.23118 -0.23119 -3.12872 D8 -0.83219 -0.00042 0.00000 -0.23641 -0.23643 -1.06862 D9 2.99349 -0.00001 0.00000 -0.15343 -0.15342 2.84006 D10 0.87358 0.00015 0.00000 -0.16217 -0.16218 0.71140 D11 -1.17615 0.00036 0.00000 -0.16260 -0.16260 -1.33876 D12 -3.06679 0.00016 0.00000 0.04871 0.04872 -3.01807 D13 1.09046 0.00031 0.00000 0.03664 0.03665 1.12710 D14 -0.95963 0.00026 0.00000 0.04184 0.04185 -0.91778 D15 1.07730 -0.00016 0.00000 0.03729 0.03727 1.11457 D16 -1.04863 -0.00001 0.00000 0.02522 0.02520 -1.02344 D17 -3.09872 -0.00006 0.00000 0.03042 0.03040 -3.06832 D18 -0.99768 -0.00008 0.00000 0.04355 0.04356 -0.95412 D19 -3.12361 0.00008 0.00000 0.03148 0.03149 -3.09212 D20 1.10949 0.00003 0.00000 0.03667 0.03669 1.14618 D21 -3.13002 0.00000 0.00000 0.00947 0.00947 -3.12055 D22 -1.00668 0.00001 0.00000 0.00856 0.00855 -0.99813 D23 1.02550 0.00001 0.00000 0.00838 0.00837 1.03388 D24 -1.04385 -0.00011 0.00000 0.01803 0.01804 -1.02581 D25 1.07949 -0.00010 0.00000 0.01712 0.01712 1.09661 D26 3.11167 -0.00010 0.00000 0.01694 0.01695 3.12862 D27 1.06293 0.00001 0.00000 0.01502 0.01502 1.07795 D28 -3.09692 0.00002 0.00000 0.01411 0.01411 -3.08282 D29 -1.06474 0.00002 0.00000 0.01393 0.01393 -1.05081 D30 -3.06628 -0.00024 0.00000 0.08250 0.08249 -2.98379 D31 0.07506 0.00008 0.00000 0.08880 0.08880 0.16385 D32 -0.91132 -0.00013 0.00000 0.09314 0.09314 -0.81818 D33 2.23001 0.00019 0.00000 0.09944 0.09945 2.32946 D34 1.08744 -0.00005 0.00000 0.09295 0.09295 1.18039 D35 -2.05441 0.00027 0.00000 0.09925 0.09926 -1.95515 D36 3.06063 -0.00016 0.00000 0.04190 0.04191 3.10254 D37 -1.05242 -0.00015 0.00000 0.02321 0.02320 -1.02922 D38 0.99690 -0.00015 0.00000 0.02570 0.02570 1.02261 D39 0.93145 0.00006 0.00000 0.04269 0.04270 0.97414 D40 3.10158 0.00007 0.00000 0.02399 0.02398 3.12557 D41 -1.13228 0.00008 0.00000 0.02649 0.02649 -1.10580 D42 -1.09097 -0.00002 0.00000 0.04393 0.04394 -1.04702 D43 1.07917 -0.00001 0.00000 0.02524 0.02523 1.10440 D44 3.12849 -0.00000 0.00000 0.02774 0.02773 -3.12696 D45 -3.13045 0.00011 0.00000 0.01308 0.01307 -3.11739 D46 0.01139 -0.00020 0.00000 0.00704 0.00705 0.01844 D47 -2.96683 0.00025 0.00000 0.11758 0.11756 -2.84927 D48 0.23153 -0.00010 0.00000 0.14384 0.14384 0.37537 D49 1.15369 0.00026 0.00000 0.12814 0.12810 1.28179 D50 -1.93114 -0.00008 0.00000 0.15440 0.15438 -1.77676 D51 -0.87638 0.00022 0.00000 0.12924 0.12926 -0.74712 D52 2.32198 -0.00013 0.00000 0.15549 0.15554 2.47752 D53 3.08983 -0.00009 0.00000 -0.00884 -0.00887 3.08096 D54 -1.15202 -0.00002 0.00000 -0.00503 -0.00506 -1.15708 D55 -1.03017 -0.00003 0.00000 -0.01703 -0.01701 -1.04718 D56 1.01117 0.00004 0.00000 -0.01322 -0.01320 0.99797 D57 1.00676 -0.00003 0.00000 -0.01252 -0.01251 0.99424 D58 3.04809 0.00003 0.00000 -0.00871 -0.00870 3.03939 D59 -3.08291 -0.00015 0.00000 0.02708 0.02704 -3.05587 D60 0.00494 0.00010 0.00000 0.00242 0.00246 0.00740 Item Value Threshold Converged? Maximum Force 0.003017 0.002500 NO RMS Force 0.000708 0.001667 YES Maximum Displacement 0.814285 0.010000 NO RMS Displacement 0.245259 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.340977 0.000000 3 C 1.509997 2.369785 0.000000 4 O 1.215682 2.261352 2.403697 0.000000 5 C 2.361319 1.437511 3.704357 2.679711 0.000000 6 C 2.496420 3.465495 1.535578 2.974803 4.677880 7 C 3.614880 2.383418 4.715234 4.137862 1.524273 8 C 3.844625 4.746070 2.527601 4.363261 6.059717 9 C 4.863122 3.763466 6.113549 5.113476 2.534492 10 O 4.862705 5.754046 3.718228 5.243663 6.989577 11 O 4.323857 5.153190 2.847612 4.945406 6.535103 12 C 6.105568 4.896895 7.206105 6.499343 3.877826 13 N 5.269640 4.274182 6.594990 5.367637 2.964479 14 O 7.170862 6.047542 8.362661 7.408562 4.889571 15 O 6.410594 5.113924 7.317200 6.999161 4.371824 16 H 2.154213 2.416136 1.091887 3.275470 3.852805 17 H 2.124349 3.076512 1.094947 2.729838 4.310896 18 H 2.522115 2.073953 3.962616 2.436610 1.093839 19 H 2.770398 2.074551 4.129301 2.874113 1.092938 20 H 2.802225 3.481180 2.190911 3.330800 4.602790 21 H 2.682339 3.869596 2.170491 2.678509 4.871593 22 H 3.774664 2.606342 4.690452 4.404217 2.157764 23 H 3.951699 2.624862 4.847347 4.655510 2.159843 24 H 4.976398 4.071571 6.308317 5.027697 2.771872 25 H 5.650662 6.527861 4.384369 6.071229 7.817167 26 H 6.178712 5.234903 7.546296 6.170326 3.873596 27 H 5.560465 4.472383 6.763339 5.809616 3.360231 28 H 7.927141 6.747621 9.041437 8.248594 5.681860 6 7 8 9 10 6 C 0.000000 7 C 5.828862 0.000000 8 C 1.507230 7.092194 0.000000 9 C 7.164159 1.530545 8.499341 0.000000 10 O 2.366822 8.072427 1.351604 9.434578 0.000000 11 O 2.427898 7.433992 1.210846 8.892704 2.243579 12 C 8.338776 2.514716 9.582880 1.520928 10.555336 13 N 7.387831 2.473352 8.802244 1.475752 9.571104 14 O 9.493937 3.696758 10.782379 2.377130 11.755502 15 O 8.466875 2.865086 9.599451 2.445556 10.575580 16 H 2.183826 4.548412 2.829298 6.044021 4.018863 17 H 2.150134 5.292461 2.716049 6.649825 4.011038 18 H 4.982990 2.188131 6.366416 2.807249 7.342445 19 H 4.783654 2.172528 6.239893 2.811971 6.995003 20 H 1.096350 5.698854 2.130301 6.998838 2.537306 21 H 1.097657 6.195735 2.121751 7.403200 2.678293 22 H 5.995333 1.095668 7.132356 2.155623 8.231646 23 H 5.843066 1.096535 7.035769 2.159120 7.938108 24 H 7.409022 2.165712 8.763195 1.096859 9.744837 25 H 3.186142 8.845172 1.863060 10.246338 0.969537 26 H 8.336564 3.359299 9.769465 2.057532 10.528967 27 H 7.476767 2.726174 8.843622 2.056303 9.547134 28 H 10.199668 4.370893 11.439781 3.197490 12.423501 11 12 13 14 15 11 O 0.000000 12 C 9.874837 0.000000 13 N 9.371947 2.464348 0.000000 14 O 11.086661 1.358437 2.987231 0.000000 15 O 9.819043 1.209991 3.322867 2.246290 0.000000 16 H 2.933062 6.958136 6.615716 8.196682 6.892213 17 H 2.676201 7.717291 7.270531 8.816554 7.859926 18 H 6.794851 4.206419 3.334491 5.008099 4.886686 19 H 6.890462 4.224642 2.656603 5.157945 4.775991 20 H 3.171980 8.156088 7.051145 9.336158 8.245306 21 H 3.062022 8.694025 7.537310 9.759387 8.962225 22 H 7.296414 2.714753 3.413798 3.873420 2.877703 23 H 7.404456 2.751704 2.744747 4.061810 2.713269 24 H 9.124710 2.129834 2.075570 2.502292 3.206812 25 H 2.257949 11.319623 10.446382 12.540369 11.286066 26 H 10.345093 2.671101 1.018346 2.700877 3.660490 27 H 9.437441 2.647172 1.020119 3.331011 3.179892 28 H 11.698406 1.868924 3.789301 0.969616 2.259856 16 17 18 19 20 16 H 0.000000 17 H 1.767630 0.000000 18 H 4.315110 4.337430 0.000000 19 H 4.357941 4.874080 1.763780 0.000000 20 H 2.540178 3.075693 5.095531 4.508829 0.000000 21 H 3.084285 2.520445 4.988941 4.881495 1.750822 22 H 4.426787 5.092240 2.544997 3.072968 6.024470 23 H 4.494315 5.568403 3.086417 2.512324 5.551772 24 H 6.378025 6.701213 2.597111 3.152238 7.373892 25 H 4.583197 4.527372 8.160565 7.884944 3.442059 26 H 7.602233 8.180433 4.067309 3.563600 8.011346 27 H 6.663680 7.540377 3.980775 2.958671 7.016059 28 H 8.784931 9.498272 5.870732 5.975127 10.022337 21 22 23 24 25 21 H 0.000000 22 H 6.427115 0.000000 23 H 6.348639 1.752492 0.000000 24 H 7.526295 2.511426 3.068340 0.000000 25 H 3.523664 8.929358 8.694749 10.556440 0.000000 26 H 8.426530 4.186261 3.682976 2.341495 11.414949 27 H 7.728401 3.702817 2.573445 2.929652 10.412137 28 H 10.531347 4.444254 4.583085 3.425785 13.183158 26 27 28 26 H 0.000000 27 H 1.637874 0.000000 28 H 3.498343 3.948860 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370588 0.575896 -0.564108 2 8 0 0.278275 -0.072154 -0.133871 3 6 0 2.596475 -0.305742 -0.566612 4 8 0 1.385545 1.743133 -0.903545 5 6 0 -0.949048 0.676255 -0.133937 6 6 0 3.693309 0.312861 0.312188 7 6 0 -2.089173 -0.331051 -0.039836 8 6 0 4.997794 -0.435435 0.211603 9 6 0 -3.461039 0.347258 -0.061052 10 8 0 5.891401 -0.005544 1.130022 11 8 0 5.259800 -1.313421 -0.580003 12 6 0 -4.579052 -0.683126 -0.021328 13 7 0 -3.590220 1.298289 1.059973 14 8 0 -5.762900 -0.137417 -0.403501 15 8 0 -4.499357 -1.823550 0.375108 16 1 0 2.346847 -1.316364 -0.237146 17 1 0 2.969819 -0.370030 -1.593934 18 1 0 -1.002868 1.281625 -1.043396 19 1 0 -0.956464 1.360854 0.717992 20 1 0 3.390939 0.355464 1.365155 21 1 0 3.873277 1.352379 0.009099 22 1 0 -2.025776 -1.042355 -0.870809 23 1 0 -1.989369 -0.923769 0.877287 24 1 0 -3.575456 0.930770 -0.982747 25 1 0 6.695647 -0.523892 0.973483 26 1 0 -4.483698 1.783182 0.999950 27 1 0 -3.587845 0.788212 1.943408 28 1 0 -6.424754 -0.833956 -0.273350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8405562 0.1504859 0.1458365 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 965.3988792256 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.805282272 A.U. after 15 cycles Convg = 0.8216D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006281788 RMS 0.001429793 Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.62D-01 RLast= 7.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00224 0.00242 0.00335 0.00723 Eigenvalues --- 0.01407 0.01417 0.01714 0.02037 0.02868 Eigenvalues --- 0.03626 0.03817 0.03975 0.04004 0.04177 Eigenvalues --- 0.04214 0.04354 0.04592 0.04741 0.05051 Eigenvalues --- 0.05361 0.05368 0.05502 0.05770 0.05788 Eigenvalues --- 0.06892 0.08247 0.09464 0.09776 0.11598 Eigenvalues --- 0.12166 0.12717 0.13115 0.13877 0.15875 Eigenvalues --- 0.16001 0.16009 0.16550 0.17438 0.18779 Eigenvalues --- 0.19383 0.21827 0.22160 0.22442 0.22772 Eigenvalues --- 0.24846 0.25017 0.25117 0.25908 0.27054 Eigenvalues --- 0.27624 0.27903 0.28103 0.29031 0.34237 Eigenvalues --- 0.34359 0.34366 0.34386 0.34415 0.34426 Eigenvalues --- 0.34475 0.34569 0.34590 0.35389 0.37851 Eigenvalues --- 0.38451 0.40932 0.44018 0.44071 0.47541 Eigenvalues --- 0.63425 0.76826 0.84254 0.88274 0.92896 Eigenvalues --- 0.94103 0.95623 1.409371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.06943 -0.06943 Cosine: 0.998 > 0.970 Length: 1.035 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.10784611 RMS(Int)= 0.00259986 Iteration 2 RMS(Cart)= 0.00597286 RMS(Int)= 0.00001518 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00001460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001460 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53408 0.00591 -0.00062 0.00336 0.00274 2.53682 R2 2.85348 0.00384 -0.00044 0.00325 0.00280 2.85629 R3 2.29731 -0.00177 0.00022 -0.00044 -0.00021 2.29709 R4 2.71650 0.00554 -0.00052 0.00549 0.00497 2.72147 R5 2.90182 -0.00096 0.00004 -0.00199 -0.00195 2.89987 R6 2.06337 0.00021 -0.00004 0.00052 0.00048 2.06385 R7 2.06915 0.00006 0.00016 0.00099 0.00115 2.07030 R8 2.88046 -0.00074 0.00019 0.00044 0.00063 2.88109 R9 2.06706 0.00028 -0.00013 -0.00041 -0.00055 2.06651 R10 2.06535 -0.00000 0.00005 -0.00035 -0.00029 2.06506 R11 2.84825 0.00241 -0.00048 0.00097 0.00049 2.84875 R12 2.07180 0.00002 -0.00006 -0.00089 -0.00094 2.07086 R13 2.07427 -0.00034 0.00005 0.00005 0.00010 2.07438 R14 2.89231 0.00013 0.00001 0.00115 0.00116 2.89347 R15 2.07051 0.00013 0.00006 0.00063 0.00069 2.07120 R16 2.07215 -0.00005 -0.00005 -0.00041 -0.00045 2.07170 R17 2.55416 0.00430 -0.00015 0.00429 0.00414 2.55830 R18 2.28817 0.00218 -0.00000 0.00015 0.00015 2.28832 R19 2.87414 0.00391 -0.00079 0.00216 0.00136 2.87550 R20 2.78877 -0.00092 0.00031 -0.00036 -0.00005 2.78871 R21 2.07276 -0.00016 -0.00012 -0.00105 -0.00117 2.07159 R22 1.83216 0.00608 -0.00048 0.00159 0.00111 1.83327 R23 2.56707 0.00234 0.00007 0.00399 0.00406 2.57113 R24 2.28655 0.00313 -0.00007 -0.00014 -0.00021 2.28634 R25 1.92439 0.00015 0.00000 0.00014 0.00015 1.92454 R26 1.92775 0.00013 -0.00001 0.00027 0.00026 1.92801 R27 1.83231 0.00628 -0.00047 0.00182 0.00135 1.83366 A1 1.96024 -0.00095 0.00061 -0.00047 0.00007 1.96031 A2 2.16955 -0.00167 0.00025 -0.00212 -0.00194 2.16761 A3 2.15334 0.00262 -0.00085 0.00281 0.00188 2.15522 A4 2.03068 0.00183 0.00018 0.00150 0.00168 2.03236 A5 1.92168 0.00126 0.00001 0.00765 0.00763 1.92932 A6 1.93297 -0.00003 0.00018 -0.00130 -0.00119 1.93178 A7 1.88878 -0.00083 0.00004 -0.00470 -0.00466 1.88412 A8 1.94280 -0.00053 0.00082 0.00533 0.00613 1.94893 A9 1.89341 0.00015 -0.00069 -0.00128 -0.00195 1.89146 A10 1.88253 -0.00006 -0.00040 -0.00631 -0.00672 1.87581 A11 1.86979 -0.00010 0.00019 0.00216 0.00235 1.87213 A12 1.90729 0.00001 0.00025 -0.00228 -0.00204 1.90525 A13 1.90908 -0.00032 -0.00015 -0.00293 -0.00309 1.90599 A14 1.96087 -0.00028 0.00030 0.00136 0.00166 1.96253 A15 1.93986 0.00072 -0.00055 0.00069 0.00014 1.94000 A16 1.87664 -0.00004 -0.00002 0.00078 0.00076 1.87740 A17 1.96060 -0.00019 0.00014 -0.00119 -0.00106 1.95954 A18 1.94798 0.00037 0.00027 0.00180 0.00207 1.95005 A19 1.91835 -0.00044 -0.00057 -0.00464 -0.00522 1.91313 A20 1.89873 -0.00025 0.00042 0.00193 0.00234 1.90107 A21 1.88583 0.00046 -0.00013 0.00117 0.00103 1.88685 A22 1.84795 0.00008 -0.00013 0.00110 0.00097 1.84891 A23 1.95703 -0.00013 0.00013 -0.00085 -0.00072 1.95631 A24 1.91656 -0.00037 -0.00006 -0.00185 -0.00192 1.91464 A25 1.91853 0.00033 0.00007 0.00136 0.00143 1.91996 A26 1.90611 0.00026 -0.00008 0.00039 0.00031 1.90641 A27 1.90999 -0.00011 -0.00005 -0.00030 -0.00035 1.90965 A28 1.85266 0.00004 -0.00001 0.00137 0.00136 1.85402 A29 1.94868 -0.00076 0.00023 0.00027 0.00046 1.94915 A30 2.20297 -0.00143 0.00017 -0.00039 -0.00024 2.20272 A31 2.13152 0.00219 -0.00041 0.00004 -0.00039 2.13113 A32 1.93721 -0.00011 0.00020 0.00112 0.00132 1.93853 A33 1.93214 0.00009 -0.00008 -0.00107 -0.00115 1.93099 A34 1.91868 -0.00003 0.00021 -0.00143 -0.00122 1.91746 A35 1.93093 0.00007 -0.00108 -0.00158 -0.00266 1.92827 A36 1.88144 -0.00004 0.00070 0.00152 0.00222 1.88366 A37 1.86122 0.00002 0.00008 0.00150 0.00158 1.86280 A38 1.84281 0.00167 -0.00030 0.00128 0.00097 1.84379 A39 1.94026 -0.00048 0.00017 0.00124 0.00140 1.94166 A40 2.21262 -0.00185 0.00006 -0.00288 -0.00283 2.20980 A41 2.12727 0.00239 -0.00034 0.00171 0.00137 2.12864 A42 1.91653 0.00031 0.00001 0.00377 0.00377 1.92030 A43 1.91284 -0.00011 -0.00000 0.00144 0.00143 1.91428 A44 1.86625 -0.00013 0.00021 0.00187 0.00207 1.86832 A45 1.84265 0.00213 -0.00040 0.00255 0.00215 1.84480 D1 -3.11052 -0.00019 0.00271 0.02514 0.02783 -3.08269 D2 0.04255 -0.00051 0.00201 0.00433 0.00635 0.04890 D3 -2.13205 -0.00051 -0.01793 -0.09988 -0.11782 -2.24987 D4 0.02423 -0.00033 -0.01676 -0.08866 -0.10544 -0.08121 D5 2.08433 -0.00091 -0.01712 -0.09992 -0.11703 1.96729 D6 0.99819 -0.00023 -0.01722 -0.07933 -0.09655 0.90164 D7 -3.12872 -0.00004 -0.01605 -0.06811 -0.08417 3.07030 D8 -1.06862 -0.00063 -0.01642 -0.07937 -0.09577 -1.16438 D9 2.84006 0.00007 -0.01065 -0.03117 -0.04182 2.79824 D10 0.71140 0.00046 -0.01126 -0.03279 -0.04405 0.66735 D11 -1.33876 0.00068 -0.01129 -0.03072 -0.04202 -1.38077 D12 -3.01807 0.00022 0.00338 0.04076 0.04415 -2.97392 D13 1.12710 0.00041 0.00254 0.03778 0.04034 1.16744 D14 -0.91778 0.00037 0.00291 0.03826 0.04118 -0.87660 D15 1.11457 -0.00026 0.00259 0.03333 0.03590 1.15047 D16 -1.02344 -0.00007 0.00175 0.03035 0.03208 -0.99135 D17 -3.06832 -0.00012 0.00211 0.03083 0.03292 -3.03540 D18 -0.95412 0.00003 0.00302 0.03871 0.04174 -0.91238 D19 -3.09212 0.00022 0.00219 0.03574 0.03793 -3.05420 D20 1.14618 0.00017 0.00255 0.03621 0.03877 1.18495 D21 -3.12055 0.00001 0.00066 0.00890 0.00956 -3.11099 D22 -0.99813 -0.00001 0.00059 0.00753 0.00812 -0.99001 D23 1.03388 0.00001 0.00058 0.00890 0.00948 1.04336 D24 -1.02581 -0.00021 0.00125 0.00830 0.00956 -1.01625 D25 1.09661 -0.00023 0.00119 0.00693 0.00813 1.10474 D26 3.12862 -0.00021 0.00118 0.00830 0.00948 3.13810 D27 1.07795 0.00005 0.00104 0.01074 0.01178 1.08972 D28 -3.08282 0.00004 0.00098 0.00937 0.01035 -3.07247 D29 -1.05081 0.00006 0.00097 0.01074 0.01170 -1.03911 D30 -2.98379 -0.00036 0.00573 0.01378 0.01951 -2.96428 D31 0.16385 0.00000 0.00617 0.02809 0.03425 0.19810 D32 -0.81818 -0.00020 0.00647 0.01667 0.02314 -0.79504 D33 2.32946 0.00016 0.00691 0.03097 0.03788 2.36734 D34 1.18039 0.00000 0.00645 0.01956 0.02601 1.20641 D35 -1.95515 0.00037 0.00689 0.03386 0.04076 -1.91440 D36 3.10254 -0.00036 0.00291 0.02076 0.02367 3.12621 D37 -1.02922 -0.00029 0.00161 0.01876 0.02037 -1.00884 D38 1.02261 -0.00023 0.00178 0.01908 0.02086 1.04347 D39 0.97414 0.00001 0.00296 0.02340 0.02636 1.00051 D40 3.12557 0.00009 0.00167 0.02140 0.02307 -3.13455 D41 -1.10580 0.00015 0.00184 0.02172 0.02356 -1.08224 D42 -1.04702 -0.00011 0.00305 0.02170 0.02476 -1.02227 D43 1.10440 -0.00004 0.00175 0.01971 0.02146 1.12586 D44 -3.12696 0.00002 0.00193 0.02002 0.02195 -3.10501 D45 -3.11739 0.00011 0.00091 0.00733 0.00823 -3.10916 D46 0.01844 -0.00024 0.00049 -0.00630 -0.00581 0.01263 D47 -2.84927 0.00055 0.00816 0.04194 0.05010 -2.79917 D48 0.37537 -0.00028 0.00999 0.04087 0.05085 0.42622 D49 1.28179 0.00046 0.00889 0.04363 0.05253 1.33432 D50 -1.77676 -0.00037 0.01072 0.04257 0.05328 -1.72347 D51 -0.74712 0.00042 0.00898 0.04182 0.05080 -0.69632 D52 2.47752 -0.00041 0.01080 0.04075 0.05156 2.52908 D53 3.08096 0.00002 -0.00062 -0.01440 -0.01502 3.06593 D54 -1.15708 -0.00003 -0.00035 -0.00908 -0.00943 -1.16651 D55 -1.04718 -0.00001 -0.00118 -0.01483 -0.01601 -1.06318 D56 0.99797 -0.00006 -0.00092 -0.00950 -0.01041 0.98756 D57 0.99424 -0.00001 -0.00087 -0.01299 -0.01386 0.98039 D58 3.03939 -0.00005 -0.00060 -0.00766 -0.00826 3.03113 D59 -3.05587 -0.00040 0.00188 0.00162 0.00350 -3.05237 D60 0.00740 0.00015 0.00017 0.00238 0.00255 0.00995 Item Value Threshold Converged? Maximum Force 0.006282 0.002500 NO RMS Force 0.001430 0.001667 YES Maximum Displacement 0.382574 0.010000 NO RMS Displacement 0.108219 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.342428 0.000000 3 C 1.511481 2.372277 0.000000 4 O 1.215569 2.261398 2.406144 0.000000 5 C 2.366030 1.440142 3.709398 2.682618 0.000000 6 C 2.503423 3.521486 1.534546 2.947353 4.736652 7 C 3.614206 2.387835 4.712781 4.132072 1.524607 8 C 3.846154 4.793322 2.526058 4.332779 6.108164 9 C 4.861648 3.767572 6.110508 5.105591 2.534665 10 O 4.871863 5.825300 3.717544 5.212701 7.070261 11 O 4.317922 5.177265 2.848726 4.913967 6.553009 12 C 6.106350 4.903903 7.203539 6.493215 3.879920 13 N 5.269517 4.272091 6.602593 5.362822 2.951665 14 O 7.160045 6.047345 8.344270 7.390344 4.889921 15 O 6.423393 5.129610 7.330722 7.004164 4.376075 16 H 2.154858 2.418760 1.092141 3.276011 3.858571 17 H 2.122639 3.031943 1.095554 2.761897 4.269834 18 H 2.511308 2.074553 3.952028 2.412980 1.093549 19 H 2.790865 2.074507 4.152301 2.906398 1.092782 20 H 2.830634 3.593280 2.191095 3.310014 4.727413 21 H 2.668565 3.897637 2.165807 2.625580 4.900808 22 H 3.756939 2.605434 4.664661 4.377179 2.156933 23 H 3.965216 2.634717 4.863778 4.667057 2.160995 24 H 4.970678 4.076402 6.295120 5.014581 2.779929 25 H 5.657456 6.593247 4.385085 6.038739 7.889311 26 H 6.172195 5.230534 7.547487 6.155829 3.859568 27 H 5.570947 4.476257 6.786807 5.816078 3.348981 28 H 7.922275 6.752779 9.029709 8.235652 5.685191 6 7 8 9 10 6 C 0.000000 7 C 5.903522 0.000000 8 C 1.507492 7.155423 0.000000 9 C 7.235972 1.531161 8.558800 0.000000 10 O 2.369181 8.183543 1.353795 9.546967 0.000000 11 O 2.428059 7.453351 1.210927 8.904004 2.245354 12 C 8.419286 2.516958 9.652087 1.521650 10.684430 13 N 7.487458 2.472853 8.899722 1.475724 9.730176 14 O 9.556289 3.693652 10.826730 2.380599 11.863829 15 O 8.569823 2.874421 9.699199 2.444415 10.736109 16 H 2.187480 4.560333 2.848931 6.055384 4.028239 17 H 2.148227 5.207750 2.694573 6.567470 3.999445 18 H 4.983396 2.189372 6.353635 2.804298 7.347674 19 H 4.881044 2.172805 6.332170 2.817294 7.126684 20 H 1.095850 5.867398 2.131875 7.168025 2.532662 21 H 1.097712 6.231673 2.122779 7.434913 2.693022 22 H 6.029153 1.096034 7.148299 2.156659 8.289653 23 H 5.968034 1.096295 7.157808 2.159228 8.120620 24 H 7.445905 2.164901 8.779344 1.096239 9.804234 25 H 3.188991 8.945208 1.866037 10.346111 0.970125 26 H 8.423783 3.360385 9.854135 2.060154 10.675659 27 H 7.614306 2.730913 8.987702 2.057368 9.763509 28 H 10.273434 4.372418 11.497901 3.201856 12.548929 11 12 13 14 15 11 O 0.000000 12 C 9.891209 0.000000 13 N 9.421628 2.462654 0.000000 14 O 11.070403 1.360584 3.017341 0.000000 15 O 9.870833 1.209880 3.298176 2.248953 0.000000 16 H 2.976866 6.976181 6.616628 8.203494 6.925582 17 H 2.636198 7.619849 7.218038 8.697383 7.776656 18 H 6.761080 4.213645 3.308569 5.003978 4.905701 19 H 6.949904 4.222695 2.648431 5.170993 4.758017 20 H 3.181907 8.344094 7.241501 9.513854 8.453381 21 H 3.050260 8.730481 7.610085 9.774251 9.021952 22 H 7.268823 2.729486 3.414025 3.861947 2.925878 23 H 7.477661 2.742356 2.753680 4.060572 2.694088 24 H 9.094537 2.131663 2.076270 2.489795 3.216868 25 H 2.260806 11.436206 10.596254 12.631855 11.438704 26 H 10.381433 2.678899 1.018423 2.748507 3.645130 27 H 9.531372 2.641445 1.020257 3.364892 3.139940 28 H 11.695007 1.872751 3.810378 0.970328 2.265505 16 17 18 19 20 16 H 0.000000 17 H 1.763988 0.000000 18 H 4.326554 4.292348 0.000000 19 H 4.350309 4.873094 1.763910 0.000000 20 H 2.535111 3.074065 5.151236 4.661728 0.000000 21 H 3.083068 2.529042 4.946453 4.971129 1.751106 22 H 4.442182 4.964349 2.548036 3.072243 6.156725 23 H 4.507226 5.499525 3.087773 2.509545 5.778026 24 H 6.390191 6.611725 2.603256 3.173688 7.503353 25 H 4.602071 4.509596 8.157363 8.009091 3.442254 26 H 7.601937 8.121132 4.037495 3.554678 8.190040 27 H 6.670181 7.501873 3.958447 2.941836 7.248788 28 H 8.799884 9.380437 5.873604 5.984038 10.214606 21 22 23 24 25 21 H 0.000000 22 H 6.410764 0.000000 23 H 6.442786 1.753486 0.000000 24 H 7.516690 2.502166 3.067036 0.000000 25 H 3.533228 8.974324 8.868521 10.600015 0.000000 26 H 8.483217 4.188620 3.693794 2.340731 11.552156 27 H 7.844824 3.712761 2.588984 2.930449 10.622408 28 H 10.556520 4.445563 4.581568 3.419427 13.292872 26 27 28 26 H 0.000000 27 H 1.639305 0.000000 28 H 3.534143 3.972290 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366716 0.522049 -0.470626 2 8 0 0.263839 -0.083729 -0.002856 3 6 0 2.582514 -0.374020 -0.411726 4 8 0 1.390784 1.657459 -0.904068 5 6 0 -0.963729 0.664556 -0.087455 6 6 0 3.747583 0.344124 0.282330 7 6 0 -2.110713 -0.334588 0.015326 8 6 0 5.042781 -0.417375 0.159395 9 6 0 -3.477963 0.343916 -0.105966 10 8 0 6.007002 0.104437 0.953593 11 8 0 5.248040 -1.367754 -0.562403 12 6 0 -4.604136 -0.675940 -0.022015 13 7 0 -3.639414 1.378260 0.934142 14 8 0 -5.758446 -0.180005 -0.544322 15 8 0 -4.556436 -1.761386 0.510283 16 1 0 2.341575 -1.319308 0.079347 17 1 0 2.882278 -0.604473 -1.439963 18 1 0 -0.979578 1.223135 -1.027449 19 1 0 -0.999018 1.390747 0.728372 20 1 0 3.539734 0.522843 1.343342 21 1 0 3.890332 1.335035 -0.167882 22 1 0 -2.012557 -1.091946 -0.770846 23 1 0 -2.054524 -0.873339 0.968453 24 1 0 -3.556130 0.854036 -1.073131 25 1 0 6.800856 -0.427032 0.784834 26 1 0 -4.520223 1.871929 0.801285 27 1 0 -3.679164 0.937741 1.853537 28 1 0 -6.434269 -0.855698 -0.376275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9316807 0.1487160 0.1438226 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 964.0021133332 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.805646151 A.U. after 13 cycles Convg = 0.3948D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005586558 RMS 0.001187498 Step number 15 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00223 0.00237 0.00341 0.00705 Eigenvalues --- 0.01176 0.01417 0.01624 0.02526 0.02938 Eigenvalues --- 0.03500 0.03681 0.03973 0.04010 0.04212 Eigenvalues --- 0.04282 0.04425 0.04533 0.04735 0.05039 Eigenvalues --- 0.05288 0.05372 0.05399 0.05761 0.05791 Eigenvalues --- 0.06920 0.08234 0.09045 0.09801 0.11615 Eigenvalues --- 0.12121 0.12772 0.13205 0.13634 0.15654 Eigenvalues --- 0.15998 0.16009 0.16331 0.16817 0.18191 Eigenvalues --- 0.19409 0.21185 0.21978 0.22573 0.22984 Eigenvalues --- 0.24271 0.25001 0.25027 0.25265 0.27002 Eigenvalues --- 0.27372 0.27777 0.28891 0.30015 0.34125 Eigenvalues --- 0.34267 0.34366 0.34380 0.34403 0.34434 Eigenvalues --- 0.34480 0.34583 0.34591 0.34766 0.37628 Eigenvalues --- 0.38403 0.40158 0.42963 0.44068 0.45029 Eigenvalues --- 0.62360 0.73939 0.76829 0.85613 0.92580 Eigenvalues --- 0.93805 0.94628 1.035661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.934 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.71104 -1.71104 Cosine: 0.934 > 0.500 Length: 1.239 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.19171798 RMS(Int)= 0.02613519 Iteration 2 RMS(Cart)= 0.08696896 RMS(Int)= 0.00246630 Iteration 3 RMS(Cart)= 0.00458313 RMS(Int)= 0.00010864 Iteration 4 RMS(Cart)= 0.00000919 RMS(Int)= 0.00010858 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53682 0.00452 0.00469 0.00740 0.01210 2.54892 R2 2.85629 0.00286 0.00480 0.00780 0.01259 2.86888 R3 2.29709 -0.00159 -0.00037 -0.00205 -0.00242 2.29467 R4 2.72147 0.00411 0.00851 0.01060 0.01911 2.74058 R5 2.89987 -0.00104 -0.00334 -0.00782 -0.01116 2.88871 R6 2.06385 0.00015 0.00082 0.00170 0.00252 2.06637 R7 2.07030 0.00013 0.00196 0.00231 0.00427 2.07457 R8 2.88109 -0.00095 0.00108 -0.00251 -0.00143 2.87966 R9 2.06651 0.00029 -0.00094 0.00044 -0.00050 2.06601 R10 2.06506 -0.00003 -0.00050 -0.00104 -0.00154 2.06352 R11 2.84875 0.00205 0.00085 0.00521 0.00605 2.85480 R12 2.07086 0.00016 -0.00161 -0.00102 -0.00264 2.06822 R13 2.07438 -0.00037 0.00018 -0.00068 -0.00050 2.07388 R14 2.89347 -0.00004 0.00199 0.00106 0.00305 2.89653 R15 2.07120 0.00002 0.00118 0.00050 0.00168 2.07288 R16 2.07170 0.00004 -0.00078 -0.00023 -0.00101 2.07069 R17 2.55830 0.00249 0.00708 0.00398 0.01106 2.56937 R18 2.28832 0.00192 0.00026 0.00149 0.00175 2.29007 R19 2.87550 0.00327 0.00233 0.00924 0.01157 2.88707 R20 2.78871 -0.00109 -0.00009 -0.00435 -0.00444 2.78428 R21 2.07159 0.00000 -0.00201 -0.00095 -0.00295 2.06864 R22 1.83327 0.00545 0.00190 0.00789 0.00979 1.84306 R23 2.57113 0.00035 0.00694 -0.00027 0.00668 2.57781 R24 2.28634 0.00310 -0.00036 0.00232 0.00196 2.28830 R25 1.92454 0.00003 0.00025 -0.00007 0.00018 1.92472 R26 1.92801 -0.00008 0.00045 -0.00036 0.00009 1.92810 R27 1.83366 0.00559 0.00230 0.00832 0.01063 1.84428 A1 1.96031 -0.00166 0.00012 -0.01362 -0.01378 1.94653 A2 2.16761 -0.00066 -0.00331 0.00126 -0.00233 2.16529 A3 2.15522 0.00233 0.00322 0.01240 0.01533 2.17055 A4 2.03236 0.00174 0.00288 0.00762 0.01050 2.04286 A5 1.92932 0.00083 0.01306 0.01738 0.03020 1.95952 A6 1.93178 0.00000 -0.00204 -0.00932 -0.01206 1.91972 A7 1.88412 -0.00063 -0.00797 -0.00897 -0.01714 1.86698 A8 1.94893 -0.00047 0.01049 0.00593 0.01631 1.96524 A9 1.89146 0.00027 -0.00334 0.00651 0.00338 1.89484 A10 1.87581 -0.00004 -0.01150 -0.01262 -0.02434 1.85147 A11 1.87213 -0.00083 0.00401 -0.00306 0.00096 1.87309 A12 1.90525 0.00043 -0.00349 0.00032 -0.00318 1.90207 A13 1.90599 -0.00010 -0.00528 -0.00688 -0.01216 1.89384 A14 1.96253 -0.00027 0.00283 -0.00048 0.00234 1.96487 A15 1.94000 0.00086 0.00024 0.00670 0.00693 1.94693 A16 1.87740 -0.00009 0.00130 0.00302 0.00426 1.88166 A17 1.95954 0.00008 -0.00181 -0.00042 -0.00228 1.95726 A18 1.95005 0.00019 0.00354 0.00074 0.00429 1.95434 A19 1.91313 -0.00016 -0.00893 -0.00254 -0.01150 1.90163 A20 1.90107 -0.00024 0.00400 0.00327 0.00726 1.90833 A21 1.88685 0.00007 0.00175 -0.00357 -0.00189 1.88496 A22 1.84891 0.00006 0.00165 0.00254 0.00421 1.85312 A23 1.95631 -0.00003 -0.00123 -0.00181 -0.00306 1.95325 A24 1.91464 -0.00035 -0.00328 -0.00436 -0.00765 1.90699 A25 1.91996 0.00030 0.00244 0.00363 0.00608 1.92603 A26 1.90641 0.00016 0.00052 0.00051 0.00099 1.90741 A27 1.90965 -0.00010 -0.00059 0.00026 -0.00033 1.90932 A28 1.85402 0.00001 0.00232 0.00198 0.00431 1.85833 A29 1.94915 -0.00095 0.00079 -0.00178 -0.00113 1.94802 A30 2.20272 -0.00118 -0.00042 -0.00289 -0.00345 2.19927 A31 2.13113 0.00214 -0.00067 0.00558 0.00477 2.13589 A32 1.93853 -0.00044 0.00226 -0.00239 -0.00015 1.93838 A33 1.93099 0.00036 -0.00198 -0.00027 -0.00225 1.92873 A34 1.91746 0.00011 -0.00209 -0.00004 -0.00213 1.91533 A35 1.92827 0.00003 -0.00455 0.00019 -0.00437 1.92391 A36 1.88366 0.00003 0.00380 0.00042 0.00423 1.88789 A37 1.86280 -0.00009 0.00270 0.00229 0.00500 1.86780 A38 1.84379 0.00130 0.00167 0.00405 0.00571 1.84950 A39 1.94166 -0.00072 0.00239 0.00192 0.00429 1.94595 A40 2.20980 -0.00145 -0.00484 -0.00880 -0.01366 2.19613 A41 2.12864 0.00221 0.00234 0.00791 0.01023 2.13886 A42 1.92030 -0.00002 0.00646 0.00203 0.00846 1.92876 A43 1.91428 -0.00022 0.00245 -0.00196 0.00047 1.91475 A44 1.86832 -0.00007 0.00355 -0.00063 0.00287 1.87119 A45 1.84480 0.00157 0.00367 0.00580 0.00947 1.85427 D1 -3.08269 -0.00073 0.04762 0.00676 0.05419 -3.02850 D2 0.04890 -0.00045 0.01087 0.01135 0.02241 0.07131 D3 -2.24987 -0.00020 -0.20159 -0.12993 -0.33158 -2.58145 D4 -0.08121 -0.00020 -0.18041 -0.11656 -0.29726 -0.37847 D5 1.96729 -0.00063 -0.20025 -0.14233 -0.34240 1.62490 D6 0.90164 -0.00046 -0.16520 -0.13441 -0.29956 0.60208 D7 3.07030 -0.00047 -0.14401 -0.12104 -0.26524 2.80506 D8 -1.16438 -0.00089 -0.16386 -0.14682 -0.31038 -1.47476 D9 2.79824 0.00005 -0.07156 0.00114 -0.07042 2.72783 D10 0.66735 0.00063 -0.07537 0.00339 -0.07196 0.59539 D11 -1.38077 0.00055 -0.07189 0.00350 -0.06841 -1.44919 D12 -2.97392 0.00015 0.07555 0.05185 0.12751 -2.84641 D13 1.16744 0.00027 0.06902 0.04733 0.11647 1.28392 D14 -0.87660 0.00018 0.07046 0.04534 0.11597 -0.76063 D15 1.15047 -0.00013 0.06142 0.04701 0.10820 1.25867 D16 -0.99135 -0.00001 0.05490 0.04249 0.09717 -0.89418 D17 -3.03540 -0.00009 0.05634 0.04050 0.09666 -2.93874 D18 -0.91238 0.00003 0.07142 0.05490 0.12638 -0.78600 D19 -3.05420 0.00015 0.06489 0.05038 0.11534 -2.93885 D20 1.18495 0.00007 0.06633 0.04840 0.11484 1.29978 D21 -3.11099 -0.00003 0.01635 -0.02001 -0.00368 -3.11467 D22 -0.99001 -0.00008 0.01390 -0.02362 -0.00971 -0.99971 D23 1.04336 -0.00010 0.01622 -0.02167 -0.00545 1.03791 D24 -1.01625 -0.00020 0.01635 -0.02191 -0.00558 -1.02183 D25 1.10474 -0.00026 0.01390 -0.02552 -0.01161 1.09313 D26 3.13810 -0.00027 0.01622 -0.02356 -0.00735 3.13075 D27 1.08972 0.00011 0.02015 -0.01360 0.00655 1.09628 D28 -3.07247 0.00005 0.01770 -0.01721 0.00052 -3.07195 D29 -1.03911 0.00004 0.02002 -0.01526 0.00478 -1.03433 D30 -2.96428 0.00008 0.03338 0.04426 0.07763 -2.88665 D31 0.19810 -0.00021 0.05860 -0.00537 0.05325 0.25135 D32 -0.79504 0.00020 0.03959 0.04731 0.08688 -0.70816 D33 2.36734 -0.00009 0.06481 -0.00232 0.06250 2.42984 D34 1.20641 0.00018 0.04451 0.05011 0.09461 1.30102 D35 -1.91440 -0.00010 0.06973 0.00048 0.07023 -1.84416 D36 3.12621 -0.00041 0.04050 -0.01258 0.02792 -3.12906 D37 -1.00884 -0.00042 0.03486 -0.01420 0.02066 -0.98818 D38 1.04347 -0.00024 0.03570 -0.01157 0.02413 1.06759 D39 1.00051 -0.00006 0.04511 -0.00620 0.03891 1.03941 D40 -3.13455 -0.00007 0.03947 -0.00782 0.03165 -3.10290 D41 -1.08224 0.00010 0.04030 -0.00519 0.03512 -1.04712 D42 -1.02227 -0.00011 0.04236 -0.00900 0.03336 -0.98891 D43 1.12586 -0.00012 0.03672 -0.01062 0.02610 1.15196 D44 -3.10501 0.00006 0.03756 -0.00799 0.02956 -3.07545 D45 -3.10916 -0.00016 0.01409 -0.02617 -0.01213 -3.12129 D46 0.01263 0.00006 -0.00994 0.02100 0.01111 0.02374 D47 -2.79917 0.00048 0.08572 0.05605 0.14175 -2.65743 D48 0.42622 -0.00018 0.08701 0.04168 0.12871 0.55493 D49 1.33432 0.00029 0.08988 0.05793 0.14778 1.48210 D50 -1.72347 -0.00036 0.09117 0.04355 0.13474 -1.58873 D51 -0.69632 0.00037 0.08692 0.05483 0.14174 -0.55458 D52 2.52908 -0.00028 0.08822 0.04046 0.12870 2.65778 D53 3.06593 0.00031 -0.02571 -0.01627 -0.04200 3.02394 D54 -1.16651 0.00007 -0.01613 -0.01701 -0.03314 -1.19965 D55 -1.06318 0.00002 -0.02739 -0.01937 -0.04676 -1.10995 D56 0.98756 -0.00021 -0.01782 -0.02011 -0.03790 0.94965 D57 0.98039 0.00003 -0.02371 -0.01745 -0.04118 0.93921 D58 3.03113 -0.00021 -0.01414 -0.01819 -0.03232 2.99881 D59 -3.05237 -0.00036 0.00599 -0.01155 -0.00564 -3.05801 D60 0.00995 0.00006 0.00437 0.00113 0.00558 0.01553 Item Value Threshold Converged? Maximum Force 0.005587 0.002500 NO RMS Force 0.001187 0.001667 YES Maximum Displacement 1.123686 0.010000 NO RMS Displacement 0.266035 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348828 0.000000 3 C 1.518145 2.372117 0.000000 4 O 1.214287 2.264626 2.420808 0.000000 5 C 2.387800 1.450253 3.724092 2.704763 0.000000 6 C 2.529944 3.647422 1.528640 2.900541 4.875456 7 C 3.618890 2.396086 4.697119 4.134399 1.523851 8 C 3.852335 4.875226 2.521856 4.283998 6.195199 9 C 4.870959 3.776789 6.101621 5.114328 2.532766 10 O 4.902290 5.971685 3.709785 5.170745 7.243304 11 O 4.292744 5.170034 2.848364 4.864780 6.531919 12 C 6.117887 4.918767 7.188210 6.503725 3.884254 13 N 5.283379 4.267491 6.611935 5.385545 2.934003 14 O 7.135994 6.035767 8.282681 7.367845 4.882091 15 O 6.455174 5.160191 7.341641 7.030970 4.383729 16 H 2.153031 2.435485 1.093477 3.263130 3.884017 17 H 2.117275 2.874839 1.097813 2.876767 4.139721 18 H 2.511562 2.080840 3.949974 2.402409 1.093284 19 H 2.832464 2.073903 4.194696 2.969462 1.091966 20 H 2.918037 3.879150 2.187851 3.267290 5.048082 21 H 2.644338 3.949907 2.151980 2.531441 4.963205 22 H 3.731853 2.609584 4.610557 4.337977 2.151335 23 H 3.983408 2.643368 4.861398 4.689710 2.164336 24 H 4.976818 4.090002 6.280482 5.016837 2.786093 25 H 5.684374 6.717101 4.386849 6.003431 8.031957 26 H 6.169840 5.218301 7.543930 6.154920 3.831984 27 H 5.612575 4.491866 6.826700 5.868560 3.349734 28 H 7.914560 6.758174 8.982980 8.227573 5.690946 6 7 8 9 10 6 C 0.000000 7 C 6.037202 0.000000 8 C 1.510695 7.217984 0.000000 9 C 7.368522 1.532777 8.617129 0.000000 10 O 2.375708 8.356926 1.359649 9.725746 0.000000 11 O 2.429693 7.369176 1.211852 8.808441 2.254308 12 C 8.556065 2.523206 9.703899 1.527773 10.868628 13 N 7.700605 2.470354 9.066583 1.473376 10.043518 14 O 9.629202 3.676814 10.793226 2.392103 11.967844 15 O 8.754447 2.896981 9.813190 2.442597 10.985752 16 H 2.194803 4.608675 2.907088 6.101044 4.043573 17 H 2.147233 4.948466 2.640751 6.336617 3.970594 18 H 5.002082 2.190140 6.316937 2.805636 7.365745 19 H 5.122518 2.176461 6.541459 2.822918 7.446804 20 H 1.094455 6.246888 2.138949 7.549336 2.513341 21 H 1.097448 6.262150 2.123972 7.463721 2.740343 22 H 6.060106 1.096922 7.087251 2.159467 8.319621 23 H 6.194329 1.095759 7.326683 2.160010 8.428281 24 H 7.505431 2.163602 8.751662 1.094677 9.872451 25 H 3.202623 9.073564 1.878695 10.476076 0.975307 26 H 8.605546 3.360799 9.988999 2.063925 10.956298 27 H 7.917264 2.743493 9.257665 2.055654 10.205970 28 H 10.371310 4.373179 11.487822 3.221740 12.683069 11 12 13 14 15 11 O 0.000000 12 C 9.767831 0.000000 13 N 9.432455 2.462072 0.000000 14 O 10.846275 1.364118 3.106180 0.000000 15 O 9.811069 1.210915 3.234965 2.259319 0.000000 16 H 3.086838 7.040580 6.611918 8.235351 7.016919 17 H 2.538467 7.332858 7.051141 8.357312 7.497837 18 H 6.647511 4.228614 3.288926 4.987905 4.938567 19 H 7.041969 4.225581 2.638608 5.201509 4.729108 20 H 3.200923 8.759791 7.692041 9.880880 8.919757 21 H 3.027899 8.750902 7.758438 9.720994 9.092059 22 H 7.064292 2.753598 3.412627 3.808405 3.023783 23 H 7.478433 2.731781 2.763042 4.056809 2.668653 24 H 8.929395 2.139007 2.076818 2.461719 3.240265 25 H 2.278640 11.563086 10.869006 12.666822 11.636363 26 H 10.362066 2.703988 1.018515 2.890473 3.608295 27 H 9.628894 2.622509 1.020305 3.452210 3.031581 28 H 11.484991 1.886273 3.885769 0.975951 2.290148 16 17 18 19 20 16 H 0.000000 17 H 1.750980 0.000000 18 H 4.371185 4.200421 0.000000 19 H 4.320746 4.816674 1.765784 0.000000 20 H 2.515594 3.068559 5.313946 5.074866 0.000000 21 H 3.076310 2.564328 4.865578 5.185741 1.752553 22 H 4.530653 4.621834 2.538806 3.071107 6.438233 23 H 4.532144 5.226334 3.090788 2.517614 6.277133 24 H 6.453907 6.403338 2.614671 3.193369 7.789419 25 H 4.644927 4.473562 8.149932 8.301646 3.436432 26 H 7.595109 7.949089 4.000827 3.531826 8.606680 27 H 6.672107 7.344267 3.955101 2.945934 7.810514 28 H 8.854103 9.034249 5.874608 6.017867 10.619446 21 22 23 24 25 21 H 0.000000 22 H 6.306953 0.000000 23 H 6.582993 1.756603 0.000000 24 H 7.457033 2.489190 3.064591 0.000000 25 H 3.577080 8.953639 9.130722 10.618001 0.000000 26 H 8.592422 4.191392 3.711200 2.334871 11.792114 27 H 8.095495 3.729890 2.616255 2.928982 11.025340 28 H 10.524186 4.423385 4.588466 3.408877 13.355164 26 27 28 26 H 0.000000 27 H 1.641155 0.000000 28 H 3.656210 4.045055 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369689 0.548480 -0.212293 2 8 0 0.237449 0.007161 0.282018 3 6 0 2.562436 -0.367134 -0.003076 4 8 0 1.417048 1.613941 -0.792848 5 6 0 -1.001047 0.714506 0.019295 6 6 0 3.861515 0.411678 0.203287 7 6 0 -2.132754 -0.301520 0.114439 8 6 0 5.082753 -0.454954 0.003970 9 6 0 -3.496350 0.331385 -0.184631 10 8 0 6.203986 0.139961 0.491371 11 8 0 5.102581 -1.549343 -0.516132 12 6 0 -4.617811 -0.699382 -0.066585 13 7 0 -3.749042 1.465294 0.721589 14 8 0 -5.674933 -0.381877 -0.868147 15 8 0 -4.633810 -1.646147 0.688196 16 1 0 2.358074 -1.066988 0.811867 17 1 0 2.661035 -0.977288 -0.910370 18 1 0 -0.940223 1.184046 -0.966151 19 1 0 -1.111079 1.508135 0.761207 20 1 0 3.906193 0.879059 1.191917 21 1 0 3.905062 1.231672 -0.524796 22 1 0 -1.947992 -1.116593 -0.596022 23 1 0 -2.153530 -0.756669 1.110981 24 1 0 -3.503859 0.728647 -1.204653 25 1 0 6.937152 -0.475462 0.304435 26 1 0 -4.600975 1.954284 0.452384 27 1 0 -3.885734 1.121857 1.672583 28 1 0 -6.369974 -1.039688 -0.676619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9701190 0.1472704 0.1415839 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.1840678199 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.806402300 A.U. after 15 cycles Convg = 0.5690D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004252450 RMS 0.000732943 Step number 16 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.80D-01 RLast= 9.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00217 0.00238 0.00344 0.00711 Eigenvalues --- 0.00959 0.01417 0.01589 0.02791 0.03033 Eigenvalues --- 0.03393 0.03720 0.03972 0.04011 0.04255 Eigenvalues --- 0.04266 0.04333 0.04391 0.04753 0.05026 Eigenvalues --- 0.05259 0.05371 0.05428 0.05707 0.05792 Eigenvalues --- 0.06934 0.08202 0.09478 0.09907 0.11700 Eigenvalues --- 0.12126 0.12943 0.13226 0.13665 0.15769 Eigenvalues --- 0.16000 0.16022 0.16234 0.16815 0.18339 Eigenvalues --- 0.19420 0.21564 0.22052 0.22595 0.23351 Eigenvalues --- 0.23733 0.25016 0.25054 0.25345 0.26964 Eigenvalues --- 0.27347 0.27761 0.28896 0.29751 0.34248 Eigenvalues --- 0.34303 0.34366 0.34384 0.34405 0.34434 Eigenvalues --- 0.34511 0.34557 0.34585 0.35447 0.37690 Eigenvalues --- 0.38278 0.39682 0.43691 0.44071 0.47943 Eigenvalues --- 0.61247 0.73244 0.76828 0.85431 0.92446 Eigenvalues --- 0.93720 0.94468 1.043761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87763 0.30407 -0.18170 Cosine: 0.994 > 0.840 Length: 0.958 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04951210 RMS(Int)= 0.00083822 Iteration 2 RMS(Cart)= 0.00155704 RMS(Int)= 0.00004182 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00004182 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54892 -0.00117 -0.00098 -0.00013 -0.00111 2.54780 R2 2.86888 -0.00124 -0.00103 0.00092 -0.00011 2.86877 R3 2.29467 -0.00086 0.00026 -0.00101 -0.00075 2.29392 R4 2.74058 -0.00142 -0.00143 0.00036 -0.00107 2.73951 R5 2.88871 -0.00031 0.00101 -0.00454 -0.00353 2.88519 R6 2.06637 -0.00015 -0.00022 0.00078 0.00056 2.06693 R7 2.07457 -0.00011 -0.00031 0.00090 0.00058 2.07515 R8 2.87966 -0.00095 0.00029 -0.00276 -0.00247 2.87719 R9 2.06601 0.00022 -0.00004 0.00072 0.00068 2.06669 R10 2.06352 0.00015 0.00014 0.00030 0.00043 2.06395 R11 2.85480 0.00036 -0.00065 0.00282 0.00217 2.85697 R12 2.06822 0.00040 0.00015 -0.00007 0.00008 2.06830 R13 2.07388 0.00011 0.00008 0.00028 0.00036 2.07424 R14 2.89653 -0.00039 -0.00016 -0.00068 -0.00084 2.89568 R15 2.07288 -0.00031 -0.00008 -0.00034 -0.00042 2.07246 R16 2.07069 0.00013 0.00004 0.00006 0.00010 2.07079 R17 2.56937 -0.00290 -0.00060 -0.00339 -0.00399 2.56537 R18 2.29007 -0.00045 -0.00019 0.00092 0.00073 2.29080 R19 2.88707 0.00008 -0.00117 0.00345 0.00228 2.88935 R20 2.78428 -0.00009 0.00053 -0.00080 -0.00027 2.78401 R21 2.06864 0.00050 0.00015 0.00047 0.00062 2.06926 R22 1.84306 0.00045 -0.00100 0.00386 0.00287 1.84593 R23 2.57781 -0.00425 -0.00008 -0.00668 -0.00676 2.57105 R24 2.28830 0.00064 -0.00028 0.00209 0.00181 2.29011 R25 1.92472 -0.00018 0.00001 -0.00006 -0.00006 1.92466 R26 1.92810 -0.00028 0.00004 -0.00033 -0.00029 1.92781 R27 1.84428 0.00036 -0.00106 0.00403 0.00297 1.84725 A1 1.94653 -0.00182 0.00170 -0.01042 -0.00876 1.93777 A2 2.16529 0.00075 -0.00007 0.00231 0.00221 2.16750 A3 2.17055 0.00110 -0.00153 0.00790 0.00632 2.17688 A4 2.04286 -0.00166 -0.00098 0.00128 0.00030 2.04316 A5 1.95952 -0.00194 -0.00231 0.00173 -0.00060 1.95892 A6 1.91972 0.00092 0.00126 -0.00515 -0.00391 1.91581 A7 1.86698 0.00073 0.00125 0.00208 0.00334 1.87032 A8 1.96524 -0.00016 -0.00088 -0.00161 -0.00251 1.96274 A9 1.89484 0.00070 -0.00077 0.00818 0.00741 1.90225 A10 1.85147 -0.00010 0.00176 -0.00516 -0.00338 1.84809 A11 1.87309 -0.00179 0.00031 -0.00463 -0.00433 1.86877 A12 1.90207 0.00064 0.00002 -0.00023 -0.00023 1.90185 A13 1.89384 0.00095 0.00093 0.00235 0.00328 1.89712 A14 1.96487 -0.00005 0.00002 -0.00243 -0.00242 1.96244 A15 1.94693 0.00041 -0.00082 0.00289 0.00207 1.94900 A16 1.88166 -0.00009 -0.00038 0.00215 0.00177 1.88342 A17 1.95726 0.00025 0.00009 0.00058 0.00066 1.95792 A18 1.95434 0.00031 -0.00015 0.00117 0.00102 1.95535 A19 1.90163 0.00031 0.00046 0.00233 0.00279 1.90442 A20 1.90833 -0.00065 -0.00046 -0.00371 -0.00417 1.90416 A21 1.88496 0.00001 0.00042 0.00129 0.00170 1.88667 A22 1.85312 -0.00027 -0.00034 -0.00172 -0.00206 1.85106 A23 1.95325 0.00052 0.00024 0.00087 0.00111 1.95436 A24 1.90699 -0.00004 0.00059 0.00027 0.00085 1.90785 A25 1.92603 -0.00015 -0.00048 -0.00062 -0.00110 1.92493 A26 1.90741 -0.00034 -0.00007 -0.00032 -0.00039 1.90702 A27 1.90932 -0.00006 -0.00002 -0.00076 -0.00079 1.90853 A28 1.85833 0.00003 -0.00028 0.00055 0.00027 1.85860 A29 1.94802 -0.00081 0.00022 -0.00132 -0.00137 1.94665 A30 2.19927 0.00035 0.00038 -0.00132 -0.00121 2.19806 A31 2.13589 0.00046 -0.00065 0.00276 0.00184 2.13773 A32 1.93838 -0.00119 0.00026 -0.00443 -0.00417 1.93421 A33 1.92873 0.00088 0.00007 0.00174 0.00180 1.93054 A34 1.91533 0.00040 0.00004 0.00281 0.00284 1.91818 A35 1.92391 0.00015 0.00005 -0.00024 -0.00019 1.92372 A36 1.88789 0.00013 -0.00011 -0.00008 -0.00019 1.88770 A37 1.86780 -0.00036 -0.00033 0.00038 0.00005 1.86784 A38 1.84950 -0.00016 -0.00052 0.00188 0.00136 1.85085 A39 1.94595 -0.00079 -0.00027 0.00134 0.00106 1.94701 A40 2.19613 0.00059 0.00116 -0.00460 -0.00344 2.19269 A41 2.13886 0.00018 -0.00100 0.00291 0.00190 2.14076 A42 1.92876 -0.00076 -0.00035 -0.00324 -0.00360 1.92516 A43 1.91475 0.00005 0.00020 -0.00230 -0.00211 1.91264 A44 1.87119 -0.00001 0.00003 -0.00263 -0.00263 1.86857 A45 1.85427 -0.00034 -0.00077 0.00185 0.00108 1.85536 D1 -3.02850 -0.00119 -0.00157 0.00094 -0.00065 -3.02914 D2 0.07131 -0.00054 -0.00159 -0.00449 -0.00606 0.06524 D3 -2.58145 0.00038 0.01917 -0.08275 -0.06359 -2.64504 D4 -0.37847 -0.00057 0.01722 -0.08755 -0.07033 -0.44880 D5 1.62490 0.00017 0.02063 -0.09509 -0.07448 1.55042 D6 0.60208 -0.00026 0.01911 -0.07713 -0.05802 0.54407 D7 2.80506 -0.00121 0.01716 -0.08194 -0.06476 2.74031 D8 -1.47476 -0.00046 0.02058 -0.08948 -0.06890 -1.54366 D9 2.72783 0.00009 0.00102 0.00571 0.00673 2.73455 D10 0.59539 0.00086 0.00080 0.01157 0.01237 0.60776 D11 -1.44919 0.00008 0.00074 0.00782 0.00855 -1.44064 D12 -2.84641 -0.00048 -0.00758 0.01734 0.00976 -2.83665 D13 1.28392 -0.00005 -0.00692 0.02090 0.01398 1.29790 D14 -0.76063 -0.00011 -0.00671 0.02086 0.01415 -0.74648 D15 1.25867 -0.00006 -0.00672 0.02413 0.01741 1.27608 D16 -0.89418 0.00037 -0.00606 0.02770 0.02163 -0.87255 D17 -2.93874 0.00032 -0.00585 0.02765 0.02180 -2.91693 D18 -0.78600 -0.00029 -0.00788 0.02621 0.01833 -0.76767 D19 -2.93885 0.00014 -0.00722 0.02977 0.02255 -2.91630 D20 1.29978 0.00008 -0.00701 0.02973 0.02272 1.32250 D21 -3.11467 0.00030 0.00219 -0.00374 -0.00155 -3.11622 D22 -0.99971 0.00019 0.00266 -0.00339 -0.00073 -1.00044 D23 1.03791 0.00012 0.00239 -0.00292 -0.00054 1.03737 D24 -1.02183 -0.00012 0.00242 -0.00853 -0.00610 -1.02793 D25 1.09313 -0.00023 0.00290 -0.00818 -0.00528 1.08785 D26 3.13075 -0.00029 0.00262 -0.00771 -0.00509 3.12567 D27 1.09628 0.00002 0.00134 -0.00538 -0.00404 1.09224 D28 -3.07195 -0.00009 0.00182 -0.00503 -0.00321 -3.07516 D29 -1.03433 -0.00016 0.00154 -0.00456 -0.00302 -1.03735 D30 -2.88665 -0.00045 -0.00595 -0.00485 -0.01079 -2.89745 D31 0.25135 0.00073 -0.00029 0.03389 0.03358 0.28493 D32 -0.70816 -0.00034 -0.00643 -0.00568 -0.01209 -0.72025 D33 2.42984 0.00083 -0.00077 0.03307 0.03228 2.46213 D34 1.30102 -0.00099 -0.00685 -0.00895 -0.01578 1.28523 D35 -1.84416 0.00018 -0.00119 0.02980 0.02859 -1.81557 D36 -3.12906 -0.00032 0.00088 -0.02791 -0.02702 3.12711 D37 -0.98818 -0.00034 0.00117 -0.03006 -0.02889 -1.01707 D38 1.06759 0.00000 0.00084 -0.02683 -0.02599 1.04161 D39 1.03941 -0.00039 0.00003 -0.02859 -0.02856 1.01085 D40 -3.10290 -0.00041 0.00032 -0.03074 -0.03043 -3.13333 D41 -1.04712 -0.00006 -0.00002 -0.02751 -0.02753 -1.07465 D42 -0.98891 -0.00021 0.00042 -0.02864 -0.02822 -1.01713 D43 1.15196 -0.00022 0.00071 -0.03079 -0.03009 1.12187 D44 -3.07545 0.00012 0.00037 -0.02756 -0.02719 -3.10264 D45 -3.12129 0.00064 0.00298 0.01964 0.02266 -3.09863 D46 0.02374 -0.00048 -0.00241 -0.01747 -0.01992 0.00382 D47 -2.65743 0.00004 -0.00824 0.02876 0.02053 -2.63690 D48 0.55493 0.00043 -0.00651 0.03413 0.02761 0.58254 D49 1.48210 -0.00037 -0.00854 0.02975 0.02122 1.50332 D50 -1.58873 0.00002 -0.00681 0.03512 0.02831 -1.56042 D51 -0.55458 -0.00010 -0.00811 0.02948 0.02138 -0.53320 D52 2.65778 0.00029 -0.00638 0.03485 0.02846 2.68624 D53 3.02394 0.00085 0.00241 0.00644 0.00885 3.03278 D54 -1.19965 0.00041 0.00234 -0.00016 0.00219 -1.19746 D55 -1.10995 0.00004 0.00281 0.00186 0.00466 -1.10529 D56 0.94965 -0.00039 0.00275 -0.00475 -0.00199 0.94766 D57 0.93921 0.00008 0.00252 0.00185 0.00437 0.94357 D58 2.99881 -0.00036 0.00245 -0.00475 -0.00229 2.99652 D59 -3.05801 0.00006 0.00133 -0.00172 -0.00037 -3.05838 D60 0.01553 -0.00029 -0.00022 -0.00723 -0.00747 0.00806 Item Value Threshold Converged? Maximum Force 0.004252 0.002500 NO RMS Force 0.000733 0.001667 YES Maximum Displacement 0.221189 0.010000 NO RMS Displacement 0.049801 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348239 0.000000 3 C 1.518088 2.364539 0.000000 4 O 1.213890 2.265073 2.424378 0.000000 5 C 2.387033 1.449684 3.718223 2.706207 0.000000 6 C 2.527837 3.655520 1.526775 2.889526 4.882158 7 C 3.615213 2.390758 4.684043 4.134359 1.522545 8 C 3.850609 4.874383 2.521815 4.280361 6.193663 9 C 4.869981 3.772958 6.091893 5.118635 2.532267 10 O 4.897994 5.980997 3.707875 5.153845 7.250582 11 O 4.289298 5.158023 2.852606 4.862950 6.517112 12 C 6.109517 4.909947 7.167278 6.500437 3.882051 13 N 5.301542 4.277634 6.618241 5.416575 2.952221 14 O 7.117658 6.017738 8.251844 7.354738 4.871554 15 O 6.449700 5.154899 7.321490 7.030359 4.385400 16 H 2.150369 2.436033 1.093774 3.255673 3.882069 17 H 2.119960 2.835551 1.098122 2.908359 4.110136 18 H 2.514361 2.080455 3.948842 2.409492 1.093645 19 H 2.830731 2.075953 4.190446 2.968388 1.092194 20 H 2.923182 3.914317 2.186952 3.248510 5.081079 21 H 2.639270 3.950541 2.152538 2.520192 4.962732 22 H 3.729629 2.604373 4.597681 4.338930 2.150651 23 H 3.975831 2.636025 4.842414 4.685777 2.162430 24 H 4.972621 4.083683 6.272973 5.013977 2.776850 25 H 5.681922 6.725125 4.389226 5.989272 8.036731 26 H 6.189810 5.228366 7.552692 6.189349 3.848367 27 H 5.633761 4.504789 6.832062 5.904790 3.373655 28 H 7.896759 6.741721 8.950432 8.215072 5.683466 6 7 8 9 10 6 C 0.000000 7 C 6.037297 0.000000 8 C 1.511845 7.204770 0.000000 9 C 7.370942 1.532330 8.606495 0.000000 10 O 2.373880 8.357465 1.357536 9.727680 0.000000 11 O 2.430344 7.338417 1.212241 8.778735 2.253893 12 C 8.549243 2.520212 9.677862 1.528979 10.860529 13 N 7.733548 2.471412 9.087172 1.473236 10.082752 14 O 9.607022 3.667212 10.750662 2.391111 11.939716 15 O 8.753793 2.896903 9.791052 2.442408 10.987272 16 H 2.191611 4.611121 2.913158 6.102220 4.048551 17 H 2.151304 4.894418 2.640577 6.292400 3.968473 18 H 4.999324 2.187555 6.308053 2.806129 7.356564 19 H 5.143286 2.176951 6.555749 2.822681 7.474982 20 H 1.094500 6.282226 2.136943 7.585484 2.511928 21 H 1.097638 6.250957 2.126378 7.456018 2.732886 22 H 6.048971 1.096699 7.060602 2.158627 8.302487 23 H 6.199955 1.095814 7.317611 2.159080 8.441090 24 H 7.496697 2.165527 8.734124 1.095004 9.857818 25 H 3.203157 9.069913 1.878877 10.472762 0.976825 26 H 8.639750 3.360292 10.011213 2.061322 10.996264 27 H 7.960977 2.742194 9.285290 2.053963 10.261430 28 H 10.349379 4.366004 11.442252 3.222909 12.655183 11 12 13 14 15 11 O 0.000000 12 C 9.716414 0.000000 13 N 9.431344 2.462796 0.000000 14 O 10.777097 1.360540 3.117399 0.000000 15 O 9.761525 1.211872 3.222375 2.258120 0.000000 16 H 3.114148 7.040000 6.608153 8.227585 7.018581 17 H 2.530880 7.261951 7.029313 8.279581 7.418257 18 H 6.627350 4.219571 3.320060 4.968416 4.933403 19 H 7.042070 4.233725 2.658604 5.203467 4.741400 20 H 3.205674 8.796886 7.755721 9.902445 8.967686 21 H 3.020580 8.729919 7.793175 9.682478 9.077457 22 H 7.020279 2.735821 3.413197 3.782223 3.008977 23 H 7.450120 2.739694 2.749657 4.059563 2.679913 24 H 8.898392 2.140163 2.076972 2.456296 3.245082 25 H 2.280119 11.546888 10.903112 12.628788 11.629805 26 H 10.361731 2.699477 1.018486 2.902196 3.589077 27 H 9.629476 2.620245 1.020151 3.463145 3.009948 28 H 11.409466 1.885034 3.895835 0.977523 2.290382 16 17 18 19 20 16 H 0.000000 17 H 1.749237 0.000000 18 H 4.377408 4.188348 0.000000 19 H 4.304919 4.794530 1.767397 0.000000 20 H 2.505868 3.070339 5.330570 5.121059 0.000000 21 H 3.074069 2.580328 4.852787 5.206286 1.751386 22 H 4.548394 4.562002 2.534494 3.071681 6.462699 23 H 4.523542 5.158211 3.088409 2.518452 6.323157 24 H 6.461971 6.373929 2.604663 3.175895 7.806781 25 H 4.660998 4.471676 8.137699 8.327903 3.439532 26 H 7.593362 7.932414 4.031403 3.549479 8.670389 27 H 6.662940 7.311309 3.988451 2.983850 7.892732 28 H 8.847650 8.947382 5.856338 6.025678 10.646089 21 22 23 24 25 21 H 0.000000 22 H 6.279001 0.000000 23 H 6.580001 1.756644 0.000000 24 H 7.433895 2.501210 3.066140 0.000000 25 H 3.567929 8.931327 9.139942 10.599261 0.000000 26 H 8.629073 4.190203 3.698169 2.333454 11.826402 27 H 8.143855 3.720876 2.599299 2.927953 11.074410 28 H 10.484759 4.395826 4.595720 3.406769 13.315916 26 27 28 26 H 0.000000 27 H 1.639418 0.000000 28 H 3.664516 4.054747 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370402 0.568268 -0.182174 2 8 0 0.234143 0.034901 0.309948 3 6 0 2.553844 -0.350623 0.062156 4 8 0 1.424520 1.619718 -0.786369 5 6 0 -1.001940 0.735662 0.022515 6 6 0 3.867264 0.418416 0.182773 7 6 0 -2.129121 -0.281635 0.135268 8 6 0 5.071763 -0.477261 0.002167 9 6 0 -3.494089 0.337112 -0.184182 10 8 0 6.213506 0.135376 0.407143 11 8 0 5.065553 -1.589267 -0.480463 12 6 0 -4.602905 -0.710786 -0.083111 13 7 0 -3.776200 1.465792 0.719652 14 8 0 -5.639459 -0.423683 -0.916296 15 8 0 -4.625229 -1.642593 0.691404 16 1 0 2.358035 -0.982307 0.933348 17 1 0 2.616793 -1.033007 -0.795901 18 1 0 -0.936383 1.177152 -0.975908 19 1 0 -1.118986 1.548731 0.742312 20 1 0 3.950323 0.941503 1.140588 21 1 0 3.901125 1.195632 -0.591563 22 1 0 -1.938128 -1.112530 -0.554576 23 1 0 -2.152621 -0.712703 1.142460 24 1 0 -3.493203 0.735699 -1.204066 25 1 0 6.937949 -0.492489 0.219646 26 1 0 -4.634024 1.937574 0.438808 27 1 0 -3.922882 1.116886 1.666994 28 1 0 -6.330193 -1.091222 -0.735108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9453971 0.1477984 0.1419118 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.5526390717 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.806674884 A.U. after 12 cycles Convg = 0.8400D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002099068 RMS 0.000459769 Step number 17 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00206 0.00238 0.00321 0.00711 Eigenvalues --- 0.00795 0.01417 0.01571 0.02668 0.03277 Eigenvalues --- 0.03706 0.03942 0.03984 0.04033 0.04134 Eigenvalues --- 0.04292 0.04342 0.04727 0.05014 0.05093 Eigenvalues --- 0.05311 0.05377 0.05573 0.05639 0.05918 Eigenvalues --- 0.06883 0.08204 0.09409 0.09646 0.11628 Eigenvalues --- 0.12143 0.12905 0.13543 0.13646 0.15743 Eigenvalues --- 0.15982 0.16001 0.16229 0.16818 0.18255 Eigenvalues --- 0.19244 0.21115 0.22063 0.22468 0.22789 Eigenvalues --- 0.23910 0.25003 0.25030 0.25304 0.26976 Eigenvalues --- 0.27422 0.27747 0.28855 0.30102 0.34145 Eigenvalues --- 0.34301 0.34359 0.34385 0.34397 0.34421 Eigenvalues --- 0.34464 0.34522 0.34590 0.34723 0.37689 Eigenvalues --- 0.37863 0.39563 0.43021 0.44063 0.45137 Eigenvalues --- 0.61036 0.73321 0.76828 0.85156 0.92370 Eigenvalues --- 0.93693 0.94346 1.040511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21228 -0.26156 0.04927 Cosine: 0.989 > 0.500 Length: 0.993 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04437674 RMS(Int)= 0.00092665 Iteration 2 RMS(Cart)= 0.00134946 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54780 -0.00025 -0.00083 0.00046 -0.00037 2.54743 R2 2.86877 -0.00088 -0.00064 -0.00157 -0.00222 2.86656 R3 2.29392 -0.00067 -0.00004 -0.00097 -0.00101 2.29291 R4 2.73951 -0.00099 -0.00117 -0.00049 -0.00166 2.73785 R5 2.88519 0.00041 -0.00020 0.00009 -0.00011 2.88508 R6 2.06693 -0.00015 -0.00001 0.00028 0.00027 2.06721 R7 2.07515 -0.00031 -0.00009 -0.00052 -0.00060 2.07455 R8 2.87719 -0.00016 -0.00045 -0.00065 -0.00110 2.87609 R9 2.06669 0.00007 0.00017 0.00019 0.00036 2.06705 R10 2.06395 0.00007 0.00017 0.00049 0.00065 2.06460 R11 2.85697 -0.00004 0.00016 0.00058 0.00074 2.85771 R12 2.06830 0.00048 0.00015 0.00101 0.00116 2.06946 R13 2.07424 -0.00018 0.00010 -0.00032 -0.00022 2.07402 R14 2.89568 -0.00023 -0.00033 -0.00080 -0.00113 2.89455 R15 2.07246 -0.00021 -0.00017 -0.00056 -0.00074 2.07173 R16 2.07079 0.00011 0.00007 0.00018 0.00025 2.07104 R17 2.56537 -0.00154 -0.00139 -0.00166 -0.00305 2.56232 R18 2.29080 -0.00083 0.00007 -0.00042 -0.00035 2.29046 R19 2.88935 -0.00017 -0.00009 0.00105 0.00096 2.89032 R20 2.78401 -0.00002 0.00016 -0.00013 0.00003 2.78404 R21 2.06926 0.00028 0.00028 0.00073 0.00100 2.07026 R22 1.84593 -0.00091 0.00013 -0.00026 -0.00013 1.84580 R23 2.57105 -0.00210 -0.00176 -0.00323 -0.00500 2.56605 R24 2.29011 -0.00036 0.00029 0.00021 0.00050 2.29060 R25 1.92466 -0.00000 -0.00002 0.00014 0.00012 1.92478 R26 1.92781 -0.00004 -0.00007 0.00008 0.00001 1.92782 R27 1.84725 -0.00095 0.00011 -0.00017 -0.00007 1.84719 A1 1.93777 -0.00004 -0.00118 -0.00314 -0.00435 1.93342 A2 2.16750 -0.00014 0.00058 -0.00129 -0.00073 2.16677 A3 2.17688 0.00022 0.00059 0.00503 0.00560 2.18247 A4 2.04316 -0.00158 -0.00045 -0.00404 -0.00450 2.03867 A5 1.95892 -0.00127 -0.00162 -0.00378 -0.00541 1.95350 A6 1.91581 0.00060 -0.00023 -0.00131 -0.00157 1.91424 A7 1.87032 0.00060 0.00155 0.00602 0.00760 1.87791 A8 1.96274 -0.00005 -0.00134 -0.00377 -0.00514 1.95759 A9 1.90225 0.00016 0.00141 0.00407 0.00548 1.90774 A10 1.84809 0.00007 0.00048 -0.00044 0.00007 1.84816 A11 1.86877 -0.00065 -0.00097 -0.00160 -0.00257 1.86619 A12 1.90185 0.00026 0.00011 -0.00113 -0.00104 1.90081 A13 1.89712 0.00047 0.00129 0.00476 0.00606 1.90317 A14 1.96244 -0.00001 -0.00063 -0.00214 -0.00277 1.95967 A15 1.94900 0.00002 0.00010 -0.00081 -0.00070 1.94830 A16 1.88342 -0.00004 0.00017 0.00114 0.00130 1.88473 A17 1.95792 0.00049 0.00025 0.00273 0.00298 1.96089 A18 1.95535 -0.00018 0.00000 0.00010 0.00011 1.95546 A19 1.90442 0.00045 0.00116 0.00388 0.00503 1.90945 A20 1.90416 -0.00011 -0.00124 -0.00128 -0.00252 1.90164 A21 1.88667 -0.00057 0.00045 -0.00239 -0.00195 1.88472 A22 1.85106 -0.00013 -0.00064 -0.00347 -0.00412 1.84694 A23 1.95436 0.00027 0.00039 0.00134 0.00173 1.95609 A24 1.90785 -0.00005 0.00056 0.00122 0.00178 1.90963 A25 1.92493 -0.00002 -0.00053 -0.00100 -0.00154 1.92340 A26 1.90702 -0.00013 -0.00013 -0.00008 -0.00021 1.90681 A27 1.90853 -0.00007 -0.00015 -0.00148 -0.00163 1.90690 A28 1.85860 -0.00001 -0.00016 -0.00006 -0.00022 1.85838 A29 1.94665 -0.00040 -0.00023 -0.00101 -0.00133 1.94532 A30 2.19806 0.00044 -0.00009 0.00126 0.00109 2.19915 A31 2.13773 -0.00000 0.00016 0.00046 0.00053 2.13826 A32 1.93421 -0.00052 -0.00088 -0.00349 -0.00437 1.92984 A33 1.93054 0.00027 0.00049 0.00055 0.00104 1.93158 A34 1.91818 0.00021 0.00071 0.00199 0.00270 1.92087 A35 1.92372 0.00013 0.00018 0.00070 0.00088 1.92460 A36 1.88770 0.00004 -0.00025 -0.00029 -0.00053 1.88717 A37 1.86784 -0.00014 -0.00024 0.00068 0.00044 1.86829 A38 1.85085 -0.00026 0.00001 -0.00003 -0.00002 1.85083 A39 1.94701 -0.00047 0.00001 0.00020 0.00021 1.94722 A40 2.19269 0.00070 -0.00006 0.00004 -0.00002 2.19268 A41 2.14076 -0.00023 -0.00010 -0.00024 -0.00034 2.14042 A42 1.92516 -0.00034 -0.00118 -0.00234 -0.00353 1.92163 A43 1.91264 0.00003 -0.00047 -0.00064 -0.00112 1.91152 A44 1.86857 -0.00000 -0.00070 -0.00158 -0.00229 1.86628 A45 1.85536 -0.00030 -0.00024 0.00033 0.00009 1.85545 D1 -3.02914 -0.00119 -0.00281 -0.02030 -0.02307 -3.05222 D2 0.06524 -0.00033 -0.00239 -0.00681 -0.00923 0.05601 D3 -2.64504 0.00028 0.00284 -0.05671 -0.05386 -2.69890 D4 -0.44880 -0.00028 -0.00028 -0.06544 -0.06569 -0.51449 D5 1.55042 0.00043 0.00106 -0.06339 -0.06232 1.48810 D6 0.54407 -0.00058 0.00244 -0.07007 -0.06765 0.47642 D7 2.74031 -0.00113 -0.00068 -0.07881 -0.07948 2.66083 D8 -1.54366 -0.00042 0.00067 -0.07675 -0.07611 -1.61977 D9 2.73455 0.00030 0.00490 0.00605 0.01095 2.74551 D10 0.60776 0.00056 0.00617 0.01023 0.01640 0.62417 D11 -1.44064 0.00020 0.00519 0.00683 0.01201 -1.42863 D12 -2.83665 -0.00006 -0.00421 0.00729 0.00308 -2.83358 D13 1.29790 -0.00015 -0.00277 0.00684 0.00408 1.30198 D14 -0.74648 -0.00017 -0.00271 0.00861 0.00591 -0.74057 D15 1.27608 0.00017 -0.00164 0.01491 0.01327 1.28935 D16 -0.87255 0.00009 -0.00020 0.01447 0.01427 -0.85828 D17 -2.91693 0.00007 -0.00013 0.01624 0.01610 -2.90083 D18 -0.76767 0.00001 -0.00234 0.01511 0.01277 -0.75491 D19 -2.91630 -0.00007 -0.00090 0.01467 0.01377 -2.90253 D20 1.32250 -0.00009 -0.00083 0.01643 0.01560 1.33811 D21 -3.11622 0.00008 -0.00015 -0.01543 -0.01558 -3.13180 D22 -1.00044 0.00006 0.00032 -0.01381 -0.01349 -1.01393 D23 1.03737 0.00000 0.00015 -0.01374 -0.01359 1.02378 D24 -1.02793 -0.00004 -0.00102 -0.01912 -0.02014 -1.04807 D25 1.08785 -0.00006 -0.00055 -0.01750 -0.01804 1.06981 D26 3.12567 -0.00012 -0.00072 -0.01744 -0.01815 3.10752 D27 1.09224 -0.00009 -0.00118 -0.01977 -0.02095 1.07129 D28 -3.07516 -0.00011 -0.00071 -0.01815 -0.01885 -3.09402 D29 -1.03735 -0.00017 -0.00088 -0.01808 -0.01896 -1.05631 D30 -2.89745 0.00066 -0.00612 0.02139 0.01528 -2.88217 D31 0.28493 -0.00035 0.00451 0.00180 0.00630 0.29123 D32 -0.72025 0.00069 -0.00685 0.02250 0.01565 -0.70460 D33 2.46213 -0.00032 0.00377 0.00291 0.00667 2.46880 D34 1.28523 0.00017 -0.00801 0.01647 0.00846 1.29370 D35 -1.81557 -0.00083 0.00261 -0.00313 -0.00052 -1.81609 D36 3.12711 -0.00018 -0.00711 -0.02704 -0.03415 3.09296 D37 -1.01707 -0.00017 -0.00715 -0.02817 -0.03532 -1.05239 D38 1.04161 -0.00004 -0.00671 -0.02576 -0.03246 1.00915 D39 1.01085 -0.00020 -0.00798 -0.02940 -0.03739 0.97347 D40 -3.13333 -0.00020 -0.00802 -0.03053 -0.03855 3.11130 D41 -1.07465 -0.00007 -0.00757 -0.02812 -0.03569 -1.11035 D42 -1.01713 -0.00007 -0.00764 -0.02845 -0.03609 -1.05322 D43 1.12187 -0.00007 -0.00767 -0.02958 -0.03726 1.08462 D44 -3.10264 0.00006 -0.00723 -0.02717 -0.03440 -3.13703 D45 -3.09863 -0.00044 0.00541 -0.00719 -0.00177 -3.10040 D46 0.00382 0.00054 -0.00478 0.01164 0.00686 0.01068 D47 -2.63690 0.00006 -0.00263 0.02574 0.02312 -2.61379 D48 0.58254 0.00011 -0.00048 0.02566 0.02518 0.60772 D49 1.50332 -0.00003 -0.00278 0.02694 0.02417 1.52749 D50 -1.56042 0.00003 -0.00063 0.02686 0.02623 -1.53419 D51 -0.53320 0.00003 -0.00245 0.02590 0.02345 -0.50975 D52 2.68624 0.00009 -0.00030 0.02582 0.02552 2.71176 D53 3.03278 0.00040 0.00395 0.01120 0.01515 3.04793 D54 -1.19746 0.00022 0.00210 0.00750 0.00960 -1.18786 D55 -1.10529 0.00003 0.00329 0.00764 0.01092 -1.09436 D56 0.94766 -0.00016 0.00144 0.00393 0.00537 0.95303 D57 0.94357 0.00007 0.00296 0.00806 0.01102 0.95459 D58 2.99652 -0.00012 0.00111 0.00436 0.00547 3.00199 D59 -3.05838 -0.00004 0.00020 -0.00232 -0.00211 -3.06049 D60 0.00806 -0.00005 -0.00186 -0.00222 -0.00409 0.00397 Item Value Threshold Converged? Maximum Force 0.002099 0.002500 YES RMS Force 0.000460 0.001667 YES Maximum Displacement 0.192162 0.010000 NO RMS Displacement 0.044438 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348042 0.000000 3 C 1.516916 2.359873 0.000000 4 O 1.213355 2.263994 2.426336 0.000000 5 C 2.382824 1.448806 3.712965 2.698772 0.000000 6 C 2.522216 3.660700 1.526718 2.870841 4.877446 7 C 3.612379 2.387314 4.682559 4.128570 1.521964 8 C 3.847970 4.875774 2.524613 4.273143 6.189545 9 C 4.869836 3.770681 6.092998 5.116943 2.532763 10 O 4.890860 5.983969 3.705795 5.134857 7.244125 11 O 4.291067 5.153415 2.858735 4.871594 6.513714 12 C 6.101390 4.902048 7.160998 6.489431 3.879420 13 N 5.316674 4.284982 6.620598 5.442173 2.974387 14 O 7.099134 6.000696 8.238111 7.331770 4.858558 15 O 6.446724 5.152674 7.317356 7.025194 4.390640 16 H 2.148308 2.444413 1.093919 3.244846 3.884705 17 H 2.124400 2.807231 1.097803 2.943365 4.096758 18 H 2.512333 2.079090 3.949194 2.405926 1.093836 19 H 2.825912 2.079817 4.179796 2.957552 1.092540 20 H 2.919326 3.938285 2.187447 3.210737 5.087052 21 H 2.634811 3.950729 2.156098 2.507424 4.953201 22 H 3.736090 2.608223 4.613787 4.339604 2.151154 23 H 3.964275 2.624628 4.825287 4.673975 2.160908 24 H 4.971265 4.081219 6.282512 5.004833 2.765862 25 H 5.676745 6.726347 4.388998 5.976811 8.030901 26 H 6.209871 5.238054 7.561121 6.221763 3.870088 27 H 5.644421 4.507349 6.822110 5.930085 3.397997 28 H 7.876922 6.724395 8.934242 8.190763 5.672106 6 7 8 9 10 6 C 0.000000 7 C 6.038035 0.000000 8 C 1.512237 7.205245 0.000000 9 C 7.369549 1.531732 8.607644 0.000000 10 O 2.371844 8.358132 1.355920 9.725484 0.000000 11 O 2.431209 7.335998 1.212058 8.782396 2.252620 12 C 8.543772 2.516335 9.671559 1.529489 10.855573 13 N 7.745495 2.471820 9.095963 1.473252 10.090693 14 O 9.586619 3.656375 10.732018 2.389589 11.919051 15 O 8.759116 2.898565 9.791001 2.443091 10.994294 16 H 2.188045 4.632005 2.918534 6.117834 4.041846 17 H 2.155051 4.870528 2.644549 6.283509 3.971889 18 H 4.985701 2.185232 6.299344 2.813664 7.340536 19 H 5.141935 2.176199 6.552972 2.813716 7.471192 20 H 1.095113 6.302579 2.135894 7.595590 2.502438 21 H 1.097523 6.239710 2.125187 7.445442 2.733254 22 H 6.058343 1.096310 7.072565 2.157659 8.313331 23 H 6.198765 1.095948 7.310670 2.157455 8.440177 24 H 7.489163 2.167360 8.737529 1.095535 9.850181 25 H 3.201647 9.070295 1.877410 10.472245 0.976755 26 H 8.655292 3.359598 10.025295 2.058970 11.007901 27 H 7.972989 2.737521 9.286807 2.053210 10.268968 28 H 10.329465 4.355933 11.421513 3.221782 12.635342 11 12 13 14 15 11 O 0.000000 12 C 9.705904 0.000000 13 N 9.436886 2.463986 0.000000 14 O 10.759628 1.357896 3.130572 0.000000 15 O 9.748176 1.212135 3.212757 2.255777 0.000000 16 H 3.130396 7.061760 6.599106 8.244411 7.046654 17 H 2.534784 7.229794 7.025866 8.247155 7.373249 18 H 6.627599 4.211464 3.367418 4.948108 4.929816 19 H 7.037396 4.236127 2.672689 5.194475 4.757937 20 H 3.206461 8.815319 7.773621 9.902213 9.006982 21 H 3.019997 8.707918 7.813702 9.642261 9.065364 22 H 7.032257 2.713416 3.412795 3.752156 2.987735 23 H 7.430765 2.750057 2.731584 4.064829 2.699091 24 H 8.917108 2.140603 2.077705 2.449072 3.249280 25 H 2.278907 11.541135 10.909885 12.609137 11.632815 26 H 10.375257 2.693022 1.018548 2.914555 3.568212 27 H 9.616819 2.622908 1.020158 3.482378 2.996476 28 H 11.385263 1.882780 3.906623 0.977489 2.287619 16 17 18 19 20 16 H 0.000000 17 H 1.749143 0.000000 18 H 4.388024 4.195173 0.000000 19 H 4.285233 4.779712 1.768668 0.000000 20 H 2.497231 3.072488 5.319306 5.127322 0.000000 21 H 3.073004 2.594641 4.830381 5.209558 1.749062 22 H 4.605184 4.551346 2.526512 3.072180 6.493984 23 H 4.524158 5.105578 3.085964 2.523047 6.350491 24 H 6.489332 6.390808 2.599974 3.141755 7.799560 25 H 4.659144 4.475879 8.125087 8.323642 3.431509 26 H 7.588596 7.940237 4.081782 3.560483 8.687661 27 H 6.637469 7.282146 4.032873 3.018174 7.921136 28 H 8.866900 8.903932 5.834249 6.023341 10.652815 21 22 23 24 25 21 H 0.000000 22 H 6.266090 0.000000 23 H 6.571015 1.756296 0.000000 24 H 7.411852 2.516312 3.067068 0.000000 25 H 3.567774 8.943285 9.135243 10.598506 0.000000 26 H 8.654451 4.188721 3.680221 2.335068 11.837994 27 H 8.168377 3.706982 2.574298 2.928414 11.076102 28 H 10.442584 4.361152 4.605049 3.401069 13.295285 26 27 28 26 H 0.000000 27 H 1.638085 0.000000 28 H 3.671387 4.072565 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369530 -0.561848 -0.180189 2 8 0 -0.231047 -0.031044 0.309015 3 6 0 -2.551140 0.346906 0.100872 4 8 0 -1.424981 -1.607295 -0.793538 5 6 0 0.998947 -0.737211 0.013243 6 6 0 -3.866740 -0.426348 0.147158 7 6 0 2.130683 0.272723 0.138059 8 6 0 -5.070307 0.477040 -0.001767 9 6 0 3.495755 -0.351806 -0.166477 10 8 0 -6.213494 -0.156013 0.360017 11 8 0 -5.059920 1.614544 -0.420168 12 6 0 4.598049 0.706344 -0.098627 13 7 0 3.785300 -1.451310 0.770392 14 8 0 5.620034 0.417485 -0.944787 15 8 0 4.627618 1.647269 0.664956 16 1 0 -2.371422 0.910949 1.020773 17 1 0 -2.596008 1.091623 -0.704457 18 1 0 0.930918 -1.161653 -0.992589 19 1 0 1.115373 -1.561943 0.720284 20 1 0 -3.969836 -1.007078 1.069869 21 1 0 -3.888731 -1.157798 -0.670799 22 1 0 1.952734 1.106463 -0.551222 23 1 0 2.146114 0.701136 1.146685 24 1 0 3.496340 -0.780442 -1.174677 25 1 0 -6.937048 0.479829 0.198080 26 1 0 4.651601 -1.917330 0.506215 27 1 0 3.925332 -1.072856 1.707348 28 1 0 6.307552 1.093900 -0.785838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9430599 0.1479649 0.1420634 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.9075408745 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.806896563 A.U. after 15 cycles Convg = 0.6827D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000807400 RMS 0.000220784 Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 2.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00187 0.00234 0.00326 0.00555 Eigenvalues --- 0.00724 0.01417 0.01547 0.02639 0.03216 Eigenvalues --- 0.03695 0.03914 0.03985 0.04003 0.04138 Eigenvalues --- 0.04337 0.04385 0.04723 0.05013 0.05073 Eigenvalues --- 0.05255 0.05352 0.05531 0.05642 0.06069 Eigenvalues --- 0.06885 0.08231 0.09123 0.09762 0.11648 Eigenvalues --- 0.12177 0.12963 0.13506 0.13664 0.15696 Eigenvalues --- 0.16000 0.16087 0.16269 0.16828 0.18180 Eigenvalues --- 0.19433 0.21280 0.22068 0.22612 0.23056 Eigenvalues --- 0.24577 0.25024 0.25072 0.25361 0.26981 Eigenvalues --- 0.27398 0.27755 0.28855 0.30758 0.34206 Eigenvalues --- 0.34291 0.34348 0.34385 0.34413 0.34420 Eigenvalues --- 0.34499 0.34562 0.34592 0.35341 0.37685 Eigenvalues --- 0.38157 0.39544 0.43424 0.44060 0.46577 Eigenvalues --- 0.62365 0.73254 0.76828 0.84944 0.92484 Eigenvalues --- 0.93720 0.94424 1.034641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.312 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.15694 0.00071 0.02009 -0.93205 0.75431 Cosine: 0.617 > 0.500 Length: 1.169 GDIIS step was calculated using 5 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03586988 RMS(Int)= 0.00030844 Iteration 2 RMS(Cart)= 0.00071033 RMS(Int)= 0.00003668 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54743 0.00070 -0.00015 0.00090 0.00075 2.54818 R2 2.86656 0.00001 -0.00024 0.00051 0.00027 2.86683 R3 2.29291 -0.00006 -0.00055 -0.00013 -0.00067 2.29224 R4 2.73785 -0.00048 -0.00078 -0.00077 -0.00155 2.73629 R5 2.88508 0.00035 -0.00108 0.00128 0.00020 2.88528 R6 2.06721 -0.00011 0.00022 -0.00016 0.00006 2.06727 R7 2.07455 -0.00021 -0.00011 -0.00085 -0.00096 2.07359 R8 2.87609 0.00024 -0.00129 0.00127 -0.00003 2.87607 R9 2.06705 -0.00005 0.00049 -0.00012 0.00037 2.06742 R10 2.06460 -0.00004 0.00012 0.00002 0.00014 2.06474 R11 2.85771 -0.00016 0.00116 0.00029 0.00145 2.85917 R12 2.06946 0.00005 0.00044 0.00009 0.00053 2.06999 R13 2.07402 -0.00014 -0.00015 -0.00016 -0.00031 2.07371 R14 2.89455 0.00013 -0.00065 0.00033 -0.00031 2.89424 R15 2.07173 -0.00001 -0.00041 0.00005 -0.00035 2.07137 R16 2.07104 0.00009 0.00022 0.00028 0.00050 2.07154 R17 2.56232 -0.00022 -0.00227 -0.00076 -0.00303 2.55929 R18 2.29046 -0.00029 0.00026 -0.00025 0.00000 2.29046 R19 2.89032 -0.00019 0.00154 -0.00011 0.00143 2.89175 R20 2.78404 -0.00009 -0.00079 0.00103 0.00024 2.78429 R21 2.07026 -0.00008 0.00061 -0.00020 0.00042 2.07068 R22 1.84580 -0.00079 0.00133 -0.00061 0.00072 1.84652 R23 2.56605 -0.00019 -0.00372 -0.00113 -0.00485 2.56120 R24 2.29060 -0.00037 0.00087 -0.00026 0.00061 2.29121 R25 1.92478 0.00011 -0.00007 0.00048 0.00041 1.92519 R26 1.92782 0.00004 -0.00023 0.00045 0.00022 1.92804 R27 1.84719 -0.00081 0.00133 -0.00057 0.00077 1.84795 A1 1.93342 0.00069 -0.00457 0.00310 -0.00131 1.93211 A2 2.16677 -0.00012 0.00128 -0.00185 -0.00043 2.16634 A3 2.18247 -0.00056 0.00318 -0.00138 0.00196 2.18443 A4 2.03867 -0.00016 -0.00006 -0.00109 -0.00115 2.03752 A5 1.95350 0.00001 -0.00133 -0.00087 -0.00218 1.95133 A6 1.91424 -0.00008 -0.00211 -0.00057 -0.00251 1.91173 A7 1.87791 0.00022 0.00219 0.00332 0.00549 1.88341 A8 1.95759 0.00000 -0.00293 -0.00099 -0.00388 1.95371 A9 1.90774 -0.00031 0.00410 -0.00201 0.00203 1.90976 A10 1.84816 0.00016 0.00022 0.00142 0.00169 1.84985 A11 1.86619 0.00025 -0.00268 0.00231 -0.00038 1.86581 A12 1.90081 0.00010 0.00078 0.00073 0.00149 1.90230 A13 1.90317 -0.00026 0.00164 -0.00059 0.00106 1.90423 A14 1.95967 -0.00001 -0.00165 0.00082 -0.00083 1.95884 A15 1.94830 -0.00007 0.00134 -0.00212 -0.00077 1.94753 A16 1.88473 -0.00002 0.00067 -0.00111 -0.00043 1.88429 A17 1.96089 0.00002 0.00097 -0.00039 0.00058 1.96147 A18 1.95546 -0.00014 -0.00062 -0.00008 -0.00070 1.95477 A19 1.90945 0.00016 0.00312 0.00091 0.00403 1.91348 A20 1.90164 0.00014 -0.00153 0.00025 -0.00127 1.90036 A21 1.88472 -0.00015 -0.00115 0.00080 -0.00034 1.88438 A22 1.84694 -0.00003 -0.00095 -0.00151 -0.00248 1.84446 A23 1.95609 -0.00012 0.00045 0.00002 0.00047 1.95656 A24 1.90963 -0.00003 0.00050 0.00020 0.00070 1.91033 A25 1.92340 0.00009 -0.00041 0.00025 -0.00016 1.92324 A26 1.90681 0.00013 -0.00015 0.00084 0.00070 1.90751 A27 1.90690 0.00002 -0.00018 -0.00029 -0.00047 1.90643 A28 1.85838 -0.00008 -0.00025 -0.00108 -0.00133 1.85705 A29 1.94532 0.00004 -0.00097 0.00046 -0.00046 1.94486 A30 2.19915 0.00011 -0.00045 0.00029 -0.00011 2.19904 A31 2.13826 -0.00013 0.00152 -0.00085 0.00072 2.13898 A32 1.92984 0.00014 -0.00236 0.00004 -0.00231 1.92753 A33 1.93158 -0.00024 0.00092 -0.00162 -0.00070 1.93088 A34 1.92087 0.00006 0.00141 0.00041 0.00182 1.92269 A35 1.92460 0.00006 0.00134 0.00052 0.00186 1.92646 A36 1.88717 -0.00004 -0.00104 0.00069 -0.00035 1.88682 A37 1.86829 0.00003 -0.00022 0.00002 -0.00021 1.86808 A38 1.85083 -0.00010 0.00049 -0.00025 0.00024 1.85107 A39 1.94722 -0.00009 -0.00009 0.00064 0.00055 1.94777 A40 2.19268 0.00016 -0.00084 -0.00032 -0.00116 2.19152 A41 2.14042 -0.00006 0.00103 -0.00024 0.00079 2.14121 A42 1.92163 0.00019 -0.00246 0.00198 -0.00048 1.92115 A43 1.91152 -0.00021 -0.00151 -0.00042 -0.00192 1.90959 A44 1.86628 0.00002 -0.00183 0.00033 -0.00150 1.86477 A45 1.85545 -0.00013 0.00025 -0.00008 0.00017 1.85562 D1 -3.05222 -0.00053 -0.01508 -0.00679 -0.02175 -3.07397 D2 0.05601 -0.00028 -0.00322 -0.01073 -0.01407 0.04194 D3 -2.69890 -0.00013 0.01146 -0.03544 -0.02395 -2.72285 D4 -0.51449 -0.00017 0.00530 -0.03777 -0.03238 -0.54687 D5 1.48810 0.00010 0.00590 -0.03460 -0.02871 1.45938 D6 0.47642 -0.00038 -0.00018 -0.03145 -0.03167 0.44475 D7 2.66083 -0.00043 -0.00634 -0.03377 -0.04010 2.62073 D8 -1.61977 -0.00015 -0.00574 -0.03060 -0.03643 -1.65620 D9 2.74551 0.00052 0.02181 0.02002 0.04183 2.78734 D10 0.62417 0.00033 0.02496 0.01725 0.04221 0.66637 D11 -1.42863 0.00044 0.02277 0.01850 0.04127 -1.38735 D12 -2.83358 -0.00004 -0.00862 -0.00825 -0.01691 -2.85049 D13 1.30198 -0.00013 -0.00688 -0.00822 -0.01515 1.28683 D14 -0.74057 -0.00011 -0.00729 -0.00688 -0.01423 -0.75479 D15 1.28935 0.00005 -0.00302 -0.00610 -0.00907 1.28028 D16 -0.85828 -0.00004 -0.00128 -0.00607 -0.00730 -0.86558 D17 -2.90083 -0.00002 -0.00169 -0.00473 -0.00638 -2.90720 D18 -0.75491 0.00004 -0.00413 -0.00597 -0.01010 -0.76501 D19 -2.90253 -0.00005 -0.00239 -0.00595 -0.00834 -2.91087 D20 1.33811 -0.00003 -0.00280 -0.00461 -0.00741 1.33069 D21 -3.13180 -0.00023 -0.01055 -0.01195 -0.02251 3.12887 D22 -1.01393 -0.00017 -0.01009 -0.01073 -0.02082 -1.03476 D23 1.02378 -0.00023 -0.01034 -0.01177 -0.02212 1.00166 D24 -1.04807 0.00005 -0.01232 -0.00909 -0.02141 -1.06947 D25 1.06981 0.00011 -0.01186 -0.00787 -0.01972 1.05009 D26 3.10752 0.00005 -0.01211 -0.00891 -0.02101 3.08650 D27 1.07129 -0.00003 -0.01164 -0.01148 -0.02312 1.04817 D28 -3.09402 0.00003 -0.01118 -0.01025 -0.02143 -3.11545 D29 -1.05631 -0.00003 -0.01143 -0.01130 -0.02273 -1.07903 D30 -2.88217 0.00031 -0.00022 0.00006 -0.00017 -2.88234 D31 0.29123 -0.00024 -0.01009 0.00383 -0.00625 0.28498 D32 -0.70460 0.00024 -0.00146 -0.00013 -0.00160 -0.70620 D33 2.46880 -0.00030 -0.01132 0.00364 -0.00768 2.46112 D34 1.29370 0.00020 -0.00397 -0.00136 -0.00533 1.28836 D35 -1.81609 -0.00034 -0.01383 0.00241 -0.01142 -1.82750 D36 3.09296 0.00002 -0.02251 0.00846 -0.01405 3.07891 D37 -1.05239 0.00002 -0.02179 0.00803 -0.01376 -1.06615 D38 1.00915 -0.00006 -0.02064 0.00732 -0.01331 0.99583 D39 0.97347 0.00004 -0.02334 0.00761 -0.01573 0.95773 D40 3.11130 0.00004 -0.02262 0.00718 -0.01544 3.09586 D41 -1.11035 -0.00003 -0.02147 0.00647 -0.01500 -1.12534 D42 -1.05322 0.00006 -0.02286 0.00859 -0.01427 -1.06749 D43 1.08462 0.00006 -0.02214 0.00816 -0.01398 1.07064 D44 -3.13703 -0.00001 -0.02099 0.00745 -0.01353 3.13262 D45 -3.10040 -0.00025 -0.00507 0.00305 -0.00205 -3.10245 D46 0.01068 0.00028 0.00429 -0.00054 0.00377 0.01445 D47 -2.61379 -0.00003 -0.00573 0.01097 0.00523 -2.60855 D48 0.60772 -0.00011 -0.00718 0.00981 0.00263 0.61035 D49 1.52749 0.00014 -0.00622 0.01264 0.00643 1.53391 D50 -1.53419 0.00006 -0.00766 0.01148 0.00382 -1.53037 D51 -0.50975 0.00010 -0.00608 0.01193 0.00586 -0.50389 D52 2.71176 0.00001 -0.00752 0.01077 0.00325 2.71501 D53 3.04793 -0.00004 0.00764 0.00030 0.00794 3.05588 D54 -1.18786 -0.00002 0.00307 0.00161 0.00469 -1.18317 D55 -1.09436 0.00001 0.00621 -0.00040 0.00581 -1.08855 D56 0.95303 0.00002 0.00165 0.00091 0.00255 0.95559 D57 0.95459 0.00001 0.00555 0.00071 0.00626 0.96086 D58 3.00199 0.00002 0.00099 0.00202 0.00301 3.00500 D59 -3.06049 -0.00004 -0.00403 -0.00049 -0.00453 -3.06502 D60 0.00397 0.00005 -0.00275 0.00063 -0.00212 0.00186 Item Value Threshold Converged? Maximum Force 0.000807 0.002500 YES RMS Force 0.000221 0.001667 YES Maximum Displacement 0.114825 0.010000 NO RMS Displacement 0.035950 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348439 0.000000 3 C 1.517060 2.359247 0.000000 4 O 1.213000 2.263785 2.427376 0.000000 5 C 2.381610 1.447984 3.712197 2.696371 0.000000 6 C 2.520565 3.664114 1.526822 2.863210 4.875260 7 C 3.618880 2.386317 4.691306 4.136204 1.521950 8 C 3.850515 4.877176 2.525828 4.277748 6.190311 9 C 4.877741 3.769765 6.103134 5.128043 2.533013 10 O 4.888784 5.985290 3.705073 5.128797 7.240202 11 O 4.297578 5.150953 2.859320 4.889638 6.517928 12 C 6.109826 4.899642 7.173551 6.501470 3.878494 13 N 5.311580 4.279734 6.608408 5.442117 2.981884 14 O 7.109996 5.997073 8.256191 7.347359 4.853422 15 O 6.449108 5.146880 7.321262 7.031165 4.390265 16 H 2.146632 2.449435 1.093951 3.237808 3.884458 17 H 2.128249 2.796941 1.097294 2.961116 4.097595 18 H 2.524635 2.079600 3.960935 2.425591 1.094033 19 H 2.807459 2.079919 4.161892 2.928128 1.092615 20 H 2.909811 3.943920 2.187259 3.180590 5.077467 21 H 2.641607 3.959121 2.159018 2.513911 4.959368 22 H 3.763373 2.617623 4.650672 4.367636 2.151519 23 H 3.953221 2.613494 4.810878 4.664659 2.160978 24 H 4.989850 4.085355 6.308912 5.026476 2.762027 25 H 5.677259 6.727050 4.389121 5.977679 8.029257 26 H 6.210759 5.235944 7.555501 6.229232 3.878517 27 H 5.627823 4.494912 6.792877 5.919575 3.404977 28 H 7.886189 6.719467 8.950475 8.204958 5.667269 6 7 8 9 10 6 C 0.000000 7 C 6.044000 0.000000 8 C 1.513007 7.215894 0.000000 9 C 7.374103 1.531566 8.620799 0.000000 10 O 2.370837 8.363085 1.354318 9.728761 0.000000 11 O 2.431850 7.351547 1.212060 8.806894 2.251638 12 C 8.551721 2.514804 9.688462 1.530246 10.863832 13 N 7.727535 2.471190 9.080404 1.473380 10.063909 14 O 9.598942 3.651981 10.758424 2.388615 11.934699 15 O 8.760574 2.896047 9.796613 2.443346 10.994188 16 H 2.185411 4.641144 2.912449 6.121969 4.034918 17 H 2.156249 4.883949 2.651359 6.307723 3.976186 18 H 4.996008 2.184782 6.316070 2.822937 7.351672 19 H 5.120641 2.175696 6.532769 2.803121 7.445134 20 H 1.095391 6.299587 2.135839 7.581910 2.501228 21 H 1.097360 6.252968 2.125487 7.461907 2.729636 22 H 6.091700 1.096124 7.115320 2.157891 8.350687 23 H 6.184232 1.096212 7.294328 2.157161 8.420692 24 H 7.507853 2.168704 8.771758 1.095756 9.871930 25 H 3.201502 9.078395 1.876463 10.481429 0.977139 26 H 8.642858 3.359383 10.017424 2.058914 10.986782 27 H 7.939795 2.733175 9.249719 2.052082 10.222613 28 H 10.340806 4.351322 11.445937 3.221629 12.650131 11 12 13 14 15 11 O 0.000000 12 C 9.733252 0.000000 13 N 9.430049 2.466309 0.000000 14 O 10.802083 1.355329 3.135295 0.000000 15 O 9.758213 1.212457 3.213166 2.254249 0.000000 16 H 3.119857 7.071585 6.572429 8.258513 7.050308 17 H 2.544582 7.254305 7.028946 8.282509 7.382704 18 H 6.650995 4.212173 3.395031 4.945888 4.927448 19 H 7.020769 4.232464 2.669439 5.182371 4.762548 20 H 3.204929 8.808125 7.733560 9.894583 8.999567 21 H 3.023981 8.725018 7.816414 9.663998 9.074721 22 H 7.082173 2.704622 3.412291 3.741854 2.973485 23 H 7.413011 2.754286 2.724049 4.065942 2.704297 24 H 8.969545 2.141166 2.077824 2.447363 3.250154 25 H 2.278370 11.555281 10.886369 12.633808 11.635636 26 H 10.379214 2.692665 1.018766 2.919635 3.565059 27 H 9.582768 2.625060 1.020276 3.488326 2.995888 28 H 11.424082 1.880961 3.912915 0.977894 2.286278 16 17 18 19 20 16 H 0.000000 17 H 1.749877 0.000000 18 H 4.399161 4.209850 0.000000 19 H 4.266138 4.765795 1.768610 0.000000 20 H 2.495662 3.073780 5.319822 5.096375 0.000000 21 H 3.073730 2.596144 4.848454 5.199459 1.747515 22 H 4.648120 4.592572 2.519283 3.072338 6.519978 23 H 4.508984 5.091139 3.085558 2.530656 6.331941 24 H 6.509646 6.437592 2.606051 3.117571 7.794660 25 H 4.651346 4.482467 8.140363 8.299185 3.430382 26 H 7.566140 7.953608 4.113114 3.554878 8.648777 27 H 6.592216 7.263783 4.056635 3.026494 7.870086 28 H 8.880714 8.935156 5.829732 6.015589 10.646636 21 22 23 24 25 21 H 0.000000 22 H 6.300129 0.000000 23 H 6.565958 1.755485 0.000000 24 H 7.440834 2.524006 3.068042 0.000000 25 H 3.566123 8.985693 9.115462 10.630032 0.000000 26 H 8.664497 4.188996 3.672846 2.337002 11.821615 27 H 8.157811 3.699157 2.561989 2.927931 11.029546 28 H 10.462271 4.347175 4.607593 3.399850 13.318454 26 27 28 26 H 0.000000 27 H 1.637442 0.000000 28 H 3.677333 4.080867 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371010 -0.554822 -0.200993 2 8 0 -0.228224 -0.002385 0.254134 3 6 0 -2.554211 0.352030 0.080298 4 8 0 -1.428736 -1.618901 -0.780452 5 6 0 0.998193 -0.720383 -0.023422 6 6 0 -3.865653 -0.427812 0.136452 7 6 0 2.136496 0.281556 0.105868 8 6 0 -5.076290 0.471004 0.011239 9 6 0 3.502649 -0.362331 -0.148550 10 8 0 -6.209780 -0.171106 0.381472 11 8 0 -5.076128 1.614299 -0.391209 12 6 0 4.609010 0.693585 -0.096979 13 7 0 3.764997 -1.428701 0.833733 14 8 0 5.641792 0.374421 -0.914544 15 8 0 4.627877 1.660044 0.634904 16 1 0 -2.373317 0.914357 1.001056 17 1 0 -2.606913 1.097137 -0.723501 18 1 0 0.938728 -1.152133 -1.026897 19 1 0 1.101745 -1.540759 0.690768 20 1 0 -3.954325 -1.015846 1.056361 21 1 0 -3.897633 -1.155084 -0.684676 22 1 0 1.984154 1.101024 -0.605998 23 1 0 2.130869 0.733893 1.104387 24 1 0 3.522015 -0.827712 -1.140381 25 1 0 -6.939147 0.462811 0.236648 26 1 0 4.636963 -1.904905 0.608369 27 1 0 3.884336 -1.015583 1.758966 28 1 0 6.328030 1.055755 -0.769154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567644 0.1477124 0.1418224 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.8196762090 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.806996589 A.U. after 11 cycles Convg = 0.8100D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001539151 RMS 0.000286504 Step number 19 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00160 0.00224 0.00323 0.00463 Eigenvalues --- 0.00727 0.01416 0.01542 0.02639 0.03191 Eigenvalues --- 0.03681 0.03876 0.03993 0.04022 0.04131 Eigenvalues --- 0.04393 0.04533 0.04730 0.04959 0.05046 Eigenvalues --- 0.05249 0.05352 0.05458 0.05647 0.05910 Eigenvalues --- 0.06866 0.08246 0.09012 0.09903 0.11633 Eigenvalues --- 0.12179 0.12947 0.13471 0.13657 0.15693 Eigenvalues --- 0.16002 0.16080 0.16250 0.16825 0.18512 Eigenvalues --- 0.19622 0.21006 0.22082 0.22622 0.22968 Eigenvalues --- 0.24539 0.25027 0.25056 0.25330 0.26996 Eigenvalues --- 0.27392 0.27817 0.28889 0.31233 0.34197 Eigenvalues --- 0.34284 0.34367 0.34397 0.34411 0.34429 Eigenvalues --- 0.34495 0.34583 0.34669 0.35604 0.37668 Eigenvalues --- 0.38729 0.40126 0.43795 0.44072 0.48572 Eigenvalues --- 0.67198 0.73746 0.76836 0.86004 0.92601 Eigenvalues --- 0.93811 0.95012 1.029761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.241 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.43988 -0.23398 -0.13683 0.07300 -0.45007 DIIS coeff's: 0.35611 -0.04811 Cosine: 0.929 > 0.500 Length: 0.951 GDIIS step was calculated using 7 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.05643101 RMS(Int)= 0.00153850 Iteration 2 RMS(Cart)= 0.00238361 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00001207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54818 0.00046 0.00062 0.00021 0.00082 2.54900 R2 2.86683 0.00004 0.00028 -0.00061 -0.00034 2.86649 R3 2.29224 0.00031 -0.00068 0.00042 -0.00026 2.29198 R4 2.73629 -0.00025 -0.00027 -0.00121 -0.00148 2.73481 R5 2.88528 0.00023 -0.00114 0.00072 -0.00042 2.88485 R6 2.06727 -0.00006 0.00030 -0.00018 0.00012 2.06739 R7 2.07359 -0.00001 -0.00014 -0.00002 -0.00016 2.07342 R8 2.87607 0.00017 -0.00067 0.00055 -0.00012 2.87594 R9 2.06742 -0.00006 0.00029 -0.00032 -0.00003 2.06739 R10 2.06474 -0.00000 0.00013 0.00020 0.00033 2.06507 R11 2.85917 -0.00048 0.00132 -0.00148 -0.00016 2.85901 R12 2.06999 -0.00011 0.00035 -0.00025 0.00010 2.07009 R13 2.07371 -0.00009 -0.00022 -0.00015 -0.00037 2.07334 R14 2.89424 0.00029 -0.00035 0.00087 0.00052 2.89476 R15 2.07137 0.00011 -0.00027 0.00034 0.00007 2.07145 R16 2.07154 -0.00006 0.00024 -0.00014 0.00010 2.07164 R17 2.55929 0.00097 -0.00205 0.00050 -0.00155 2.55774 R18 2.29046 -0.00010 0.00018 -0.00013 0.00005 2.29051 R19 2.89175 -0.00041 0.00166 -0.00173 -0.00007 2.89168 R20 2.78429 -0.00017 -0.00031 0.00021 -0.00010 2.78418 R21 2.07068 -0.00019 0.00029 -0.00053 -0.00024 2.07044 R22 1.84652 -0.00111 0.00121 -0.00181 -0.00061 1.84592 R23 2.56120 0.00154 -0.00388 0.00096 -0.00293 2.55827 R24 2.29121 -0.00056 0.00079 -0.00053 0.00027 2.29148 R25 1.92519 0.00003 0.00018 0.00016 0.00034 1.92553 R26 1.92804 0.00002 0.00001 0.00013 0.00013 1.92818 R27 1.84795 -0.00109 0.00130 -0.00176 -0.00047 1.84749 A1 1.93211 0.00089 -0.00363 0.00313 -0.00047 1.93164 A2 2.16634 -0.00030 0.00025 -0.00098 -0.00069 2.16565 A3 2.18443 -0.00059 0.00346 -0.00230 0.00119 2.18562 A4 2.03752 -0.00039 -0.00031 -0.00182 -0.00214 2.03538 A5 1.95133 0.00029 -0.00017 0.00021 0.00003 1.95136 A6 1.91173 -0.00018 -0.00292 -0.00029 -0.00318 1.90855 A7 1.88341 0.00001 0.00324 0.00187 0.00508 1.88848 A8 1.95371 0.00012 -0.00194 0.00154 -0.00039 1.95332 A9 1.90976 -0.00030 0.00313 -0.00252 0.00057 1.91034 A10 1.84985 0.00005 -0.00114 -0.00085 -0.00197 1.84788 A11 1.86581 0.00033 -0.00145 0.00096 -0.00049 1.86532 A12 1.90230 -0.00002 0.00078 0.00097 0.00174 1.90404 A13 1.90423 -0.00025 0.00106 -0.00060 0.00046 1.90468 A14 1.95884 -0.00001 -0.00108 0.00072 -0.00036 1.95847 A15 1.94753 -0.00007 0.00022 -0.00179 -0.00157 1.94596 A16 1.88429 0.00001 0.00056 -0.00023 0.00033 1.88463 A17 1.96147 -0.00015 0.00101 -0.00058 0.00043 1.96190 A18 1.95477 -0.00010 -0.00005 -0.00002 -0.00007 1.95470 A19 1.91348 -0.00003 0.00258 -0.00079 0.00178 1.91527 A20 1.90036 0.00022 -0.00077 0.00148 0.00070 1.90107 A21 1.88438 0.00005 -0.00111 0.00097 -0.00014 1.88423 A22 1.84446 0.00002 -0.00187 -0.00104 -0.00291 1.84155 A23 1.95656 -0.00015 0.00051 -0.00006 0.00046 1.95702 A24 1.91033 0.00002 0.00019 0.00057 0.00076 1.91110 A25 1.92324 0.00001 0.00001 -0.00070 -0.00070 1.92254 A26 1.90751 0.00012 0.00023 0.00089 0.00112 1.90863 A27 1.90643 0.00006 -0.00057 -0.00018 -0.00075 1.90568 A28 1.85705 -0.00004 -0.00043 -0.00053 -0.00096 1.85609 A29 1.94486 0.00022 -0.00071 0.00068 -0.00002 1.94485 A30 2.19904 0.00003 -0.00020 0.00047 0.00029 2.19933 A31 2.13898 -0.00024 0.00107 -0.00126 -0.00018 2.13880 A32 1.92753 0.00045 -0.00249 0.00118 -0.00132 1.92621 A33 1.93088 -0.00032 0.00001 -0.00172 -0.00173 1.92916 A34 1.92269 -0.00008 0.00177 0.00067 0.00244 1.92514 A35 1.92646 -0.00014 0.00044 -0.00227 -0.00185 1.92461 A36 1.88682 -0.00006 0.00013 0.00152 0.00165 1.88847 A37 1.86808 0.00014 0.00028 0.00068 0.00097 1.86904 A38 1.85107 -0.00003 0.00050 -0.00043 0.00007 1.85114 A39 1.94777 0.00005 0.00065 0.00035 0.00100 1.94877 A40 2.19152 0.00014 -0.00178 0.00032 -0.00146 2.19006 A41 2.14121 -0.00018 0.00121 -0.00092 0.00028 2.14149 A42 1.92115 0.00025 -0.00114 0.00188 0.00074 1.92189 A43 1.90959 -0.00010 -0.00160 -0.00014 -0.00175 1.90785 A44 1.86477 0.00004 -0.00140 0.00125 -0.00016 1.86462 A45 1.85562 -0.00000 0.00057 -0.00032 0.00025 1.85587 D1 -3.07397 -0.00011 -0.01336 -0.00231 -0.01561 -3.08957 D2 0.04194 -0.00015 -0.00589 -0.00823 -0.01418 0.02776 D3 -2.72285 -0.00032 -0.04926 -0.05912 -0.10836 -2.83121 D4 -0.54687 -0.00010 -0.05400 -0.05720 -0.11116 -0.65804 D5 1.45938 -0.00013 -0.05507 -0.05735 -0.11242 1.34697 D6 0.44475 -0.00028 -0.05662 -0.05314 -0.10977 0.33498 D7 2.62073 -0.00006 -0.06136 -0.05122 -0.11258 2.50815 D8 -1.65620 -0.00009 -0.06243 -0.05137 -0.11384 -1.77004 D9 2.78734 0.00047 0.01661 0.01112 0.02774 2.81508 D10 0.66637 0.00030 0.01834 0.00914 0.02748 0.69385 D11 -1.38735 0.00045 0.01662 0.00920 0.02582 -1.36153 D12 -2.85049 0.00005 0.00073 -0.00807 -0.00735 -2.85785 D13 1.28683 -0.00005 0.00103 -0.00956 -0.00855 1.27828 D14 -0.75479 -0.00000 0.00174 -0.00777 -0.00604 -0.76083 D15 1.28028 -0.00002 0.00606 -0.00899 -0.00292 1.27736 D16 -0.86558 -0.00012 0.00636 -0.01048 -0.00412 -0.86970 D17 -2.90720 -0.00007 0.00707 -0.00869 -0.00161 -2.90881 D18 -0.76501 0.00004 0.00665 -0.00727 -0.00061 -0.76562 D19 -2.91087 -0.00006 0.00695 -0.00876 -0.00181 -2.91268 D20 1.33069 -0.00001 0.00766 -0.00696 0.00071 1.33140 D21 3.12887 -0.00015 -0.01623 -0.01066 -0.02688 3.10199 D22 -1.03476 -0.00009 -0.01546 -0.00917 -0.02463 -1.05939 D23 1.00166 -0.00013 -0.01586 -0.00989 -0.02575 0.97592 D24 -1.06947 0.00002 -0.01685 -0.00843 -0.02528 -1.09475 D25 1.05009 0.00009 -0.01608 -0.00695 -0.02303 1.02706 D26 3.08650 0.00005 -0.01648 -0.00766 -0.02414 3.06236 D27 1.04817 -0.00002 -0.01674 -0.00950 -0.02624 1.02194 D28 -3.11545 0.00004 -0.01597 -0.00802 -0.02398 -3.13944 D29 -1.07903 0.00000 -0.01636 -0.00873 -0.02510 -1.10413 D30 -2.88234 0.00009 0.01131 0.00465 0.01596 -2.86638 D31 0.28498 -0.00017 0.00215 0.00947 0.01162 0.29660 D32 -0.70620 0.00003 0.01138 0.00531 0.01669 -0.68951 D33 2.46112 -0.00024 0.00222 0.01013 0.01236 2.47348 D34 1.28836 0.00019 0.00821 0.00535 0.01356 1.30192 D35 -1.82750 -0.00007 -0.00095 0.01017 0.00922 -1.81828 D36 3.07891 0.00014 -0.01639 0.00922 -0.00717 3.07174 D37 -1.06615 0.00005 -0.01754 0.00597 -0.01158 -1.07772 D38 0.99583 -0.00001 -0.01610 0.00617 -0.00993 0.98590 D39 0.95773 0.00014 -0.01713 0.00792 -0.00921 0.94852 D40 3.09586 0.00005 -0.01829 0.00467 -0.01362 3.08224 D41 -1.12534 -0.00002 -0.01684 0.00487 -0.01197 -1.13732 D42 -1.06749 0.00009 -0.01643 0.00816 -0.00827 -1.07576 D43 1.07064 0.00000 -0.01759 0.00491 -0.01268 1.05796 D44 3.13262 -0.00006 -0.01614 0.00511 -0.01103 3.12159 D45 -3.10245 -0.00014 -0.00333 0.00371 0.00037 -3.10208 D46 0.01445 0.00011 0.00540 -0.00088 0.00453 0.01899 D47 -2.60855 -0.00008 0.01884 0.01819 0.03704 -2.57151 D48 0.61035 -0.00008 0.01779 0.02179 0.03958 0.64993 D49 1.53391 0.00011 0.02025 0.02112 0.04137 1.57528 D50 -1.53037 0.00011 0.01920 0.02472 0.04391 -1.48646 D51 -0.50389 0.00005 0.01959 0.02068 0.04027 -0.46362 D52 2.71501 0.00005 0.01854 0.02427 0.04281 2.75782 D53 3.05588 -0.00024 0.00546 -0.00303 0.00243 3.05830 D54 -1.18317 -0.00011 0.00214 -0.00051 0.00164 -1.18153 D55 -1.08855 0.00002 0.00259 -0.00427 -0.00167 -1.09023 D56 0.95559 0.00015 -0.00072 -0.00174 -0.00246 0.95312 D57 0.96086 -0.00005 0.00314 -0.00328 -0.00014 0.96072 D58 3.00500 0.00008 -0.00017 -0.00075 -0.00093 3.00407 D59 -3.06502 0.00006 -0.00303 0.00410 0.00107 -3.06395 D60 0.00186 0.00008 -0.00216 0.00069 -0.00147 0.00038 Item Value Threshold Converged? Maximum Force 0.001539 0.002500 YES RMS Force 0.000287 0.001667 YES Maximum Displacement 0.264830 0.010000 NO RMS Displacement 0.056464 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348875 0.000000 3 C 1.516882 2.359064 0.000000 4 O 1.212863 2.263644 2.427835 0.000000 5 C 2.379735 1.447199 3.710896 2.692741 0.000000 6 C 2.520260 3.682744 1.526599 2.843609 4.884997 7 C 3.621989 2.385205 4.696594 4.138360 1.521884 8 C 3.851442 4.881198 2.525934 4.276482 6.190758 9 C 4.882717 3.768840 6.109704 5.134106 2.533580 10 O 4.887957 6.001223 3.702272 5.113586 7.249487 11 O 4.300404 5.135291 2.861597 4.908568 6.505014 12 C 6.115414 4.897862 7.182686 6.507775 3.877812 13 N 5.303575 4.270450 6.592235 5.441258 2.987305 14 O 7.107749 5.986058 8.258276 7.346719 4.843458 15 O 6.461155 5.152872 7.337278 7.042722 4.396932 16 H 2.144205 2.479084 1.094017 3.216649 3.902948 17 H 2.131800 2.747967 1.097207 3.004389 4.066456 18 H 2.532092 2.080159 3.968436 2.435253 1.094015 19 H 2.794547 2.079697 4.148803 2.909015 1.092790 20 H 2.905470 3.995756 2.187052 3.118649 5.110636 21 H 2.645269 3.965023 2.159979 2.514999 4.959720 22 H 3.784467 2.628896 4.681525 4.383855 2.152049 23 H 3.939929 2.600105 4.793893 4.653720 2.160457 24 H 5.006194 4.091975 6.332139 5.041692 2.760499 25 H 5.677068 6.735102 4.386947 5.971424 8.032903 26 H 6.206531 5.229085 7.543985 6.232270 3.883597 27 H 5.610850 4.479257 6.762237 5.912308 3.411270 28 H 7.885589 6.710110 8.954725 8.205623 5.659213 6 7 8 9 10 6 C 0.000000 7 C 6.058459 0.000000 8 C 1.512921 7.216647 0.000000 9 C 7.386491 1.531844 8.623714 0.000000 10 O 2.370091 8.376141 1.353499 9.740263 0.000000 11 O 2.431968 7.331905 1.212087 8.795749 2.250822 12 C 8.565315 2.513844 9.689447 1.530209 10.876029 13 N 7.737867 2.469899 9.076547 1.473326 10.075391 14 O 9.596279 3.640895 10.745909 2.388148 11.928949 15 O 8.788820 2.904525 9.808193 2.442529 11.022384 16 H 2.184985 4.686555 2.910980 6.155635 4.025839 17 H 2.156410 4.840112 2.652354 6.281849 3.977046 18 H 4.990229 2.184454 6.310045 2.834569 7.343679 19 H 5.139026 2.174652 6.540123 2.790813 7.467171 20 H 1.095442 6.352659 2.136319 7.621358 2.495797 21 H 1.097163 6.245039 2.125161 7.458434 2.735080 22 H 6.111426 1.096163 7.124824 2.158984 8.366674 23 H 6.197794 1.096265 7.284933 2.156892 8.434459 24 H 7.519529 2.170626 8.783275 1.095631 9.881908 25 H 3.200593 9.082831 1.875568 10.486721 0.976818 26 H 8.652908 3.359080 10.016321 2.059507 10.997887 27 H 7.950613 2.729456 9.238204 2.050879 10.235457 28 H 10.341662 4.342624 11.434854 3.220952 12.647879 11 12 13 14 15 11 O 0.000000 12 C 9.715110 0.000000 13 N 9.404290 2.464651 0.000000 14 O 10.776544 1.353781 3.156246 0.000000 15 O 9.742283 1.212597 3.191798 2.253161 0.000000 16 H 3.123500 7.122194 6.556203 8.303441 7.113404 17 H 2.545875 7.218325 6.984437 8.247389 7.340519 18 H 6.646785 4.216383 3.422839 4.938191 4.938093 19 H 7.009355 4.225120 2.662255 5.169655 4.761488 20 H 3.207928 8.860269 7.767634 9.925207 9.077016 21 H 3.020822 8.712632 7.833458 9.632069 9.074675 22 H 7.077717 2.700260 3.411653 3.716775 2.988246 23 H 7.367434 2.756360 2.715989 4.063775 2.711606 24 H 8.981817 2.142270 2.078403 2.439331 3.255981 25 H 2.277408 11.558970 10.888821 12.621323 11.652435 26 H 10.360790 2.692061 1.018947 2.951574 3.540690 27 H 9.536455 2.620445 1.020348 3.511324 2.962838 28 H 11.396395 1.879612 3.927093 0.977647 2.285265 16 17 18 19 20 16 H 0.000000 17 H 1.748557 0.000000 18 H 4.426377 4.209631 0.000000 19 H 4.249265 4.729337 1.768951 0.000000 20 H 2.496393 3.073997 5.320342 5.135550 0.000000 21 H 3.074331 2.597927 4.827838 5.226671 1.745468 22 H 4.742300 4.571196 2.511335 3.072228 6.579528 23 H 4.529587 5.005876 3.084454 2.538000 6.400687 24 H 6.559271 6.448057 2.617640 3.093509 7.817542 25 H 4.643533 4.483592 8.132131 8.314119 3.426453 26 H 7.552103 7.921306 4.143003 3.542919 8.675556 27 H 6.559172 7.190000 4.081196 3.032869 7.918790 28 H 8.933160 8.895558 5.822664 6.005613 10.686871 21 22 23 24 25 21 H 0.000000 22 H 6.279449 0.000000 23 H 6.562357 1.754930 0.000000 24 H 7.432781 2.531755 3.068971 0.000000 25 H 3.569394 8.995028 9.114831 10.639602 0.000000 26 H 8.682635 4.190155 3.666275 2.338402 11.825543 27 H 8.178452 3.692430 2.550692 2.927507 11.028125 28 H 10.430226 4.325425 4.607385 3.394225 13.307945 26 27 28 26 H 0.000000 27 H 1.637550 0.000000 28 H 3.699075 4.097074 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372677 -0.568147 -0.165848 2 8 0 -0.223705 0.001782 0.251894 3 6 0 -2.557214 0.329079 0.138766 4 8 0 -1.433671 -1.639577 -0.730962 5 6 0 0.998796 -0.717414 -0.035567 6 6 0 -3.876564 -0.437331 0.089398 7 6 0 2.138843 0.283628 0.084177 8 6 0 -5.074555 0.482083 -0.002387 9 6 0 3.505917 -0.368711 -0.144096 10 8 0 -6.222306 -0.169713 0.297261 11 8 0 -5.052952 1.650991 -0.322295 12 6 0 4.612067 0.688176 -0.113101 13 7 0 3.760609 -1.404183 0.872575 14 8 0 5.629030 0.371662 -0.948760 15 8 0 4.643547 1.652735 0.621084 16 1 0 -2.403789 0.816027 1.106349 17 1 0 -2.575583 1.136441 -0.603995 18 1 0 0.932062 -1.150256 -1.038096 19 1 0 1.108715 -1.536837 0.679034 20 1 0 -4.000509 -1.096980 0.955131 21 1 0 -3.888943 -1.097593 -0.786768 22 1 0 1.995210 1.090506 -0.643757 23 1 0 2.125269 0.754923 1.073871 24 1 0 3.532617 -0.863499 -1.121275 25 1 0 -6.941357 0.480742 0.178737 26 1 0 4.634212 -1.887617 0.669198 27 1 0 3.873537 -0.960987 1.784679 28 1 0 6.317083 1.053189 -0.814973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539373 0.1477455 0.1417416 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.8760116069 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807081392 A.U. after 12 cycles Convg = 0.6028D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002557906 RMS 0.000338456 Step number 20 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.99D-01 RLast= 3.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00099 0.00222 0.00295 0.00371 Eigenvalues --- 0.00737 0.01424 0.01529 0.02638 0.03227 Eigenvalues --- 0.03681 0.03917 0.03988 0.04015 0.04221 Eigenvalues --- 0.04403 0.04549 0.04739 0.04923 0.05049 Eigenvalues --- 0.05287 0.05357 0.05482 0.05644 0.05905 Eigenvalues --- 0.06894 0.08252 0.09246 0.09925 0.11623 Eigenvalues --- 0.12177 0.13103 0.13512 0.13652 0.15776 Eigenvalues --- 0.16004 0.16079 0.16260 0.16893 0.18660 Eigenvalues --- 0.19652 0.21212 0.22124 0.22657 0.22985 Eigenvalues --- 0.24524 0.25027 0.25054 0.25326 0.26989 Eigenvalues --- 0.27387 0.27829 0.28902 0.31173 0.34208 Eigenvalues --- 0.34282 0.34363 0.34402 0.34411 0.34433 Eigenvalues --- 0.34516 0.34612 0.34669 0.35603 0.37668 Eigenvalues --- 0.38731 0.40372 0.43898 0.44093 0.49186 Eigenvalues --- 0.68093 0.73828 0.76836 0.87149 0.92656 Eigenvalues --- 0.93818 0.95230 1.037211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.395 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.73879 1.15506 -0.85721 -0.02676 0.08627 DIIS coeff's: -0.12523 0.02908 Cosine: 0.866 > 0.560 Length: 0.482 GDIIS step was calculated using 7 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03538061 RMS(Int)= 0.00032607 Iteration 2 RMS(Cart)= 0.00107482 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54900 0.00022 0.00151 0.00172 0.00324 2.55224 R2 2.86649 0.00007 0.00138 -0.00059 0.00079 2.86728 R3 2.29198 0.00044 -0.00080 -0.00007 -0.00088 2.29110 R4 2.73481 0.00006 0.00062 0.00066 0.00128 2.73609 R5 2.88485 0.00021 -0.00077 0.00057 -0.00020 2.88466 R6 2.06739 0.00023 0.00027 0.00036 0.00063 2.06802 R7 2.07342 -0.00007 -0.00046 -0.00026 -0.00071 2.07271 R8 2.87594 0.00019 -0.00021 -0.00050 -0.00071 2.87523 R9 2.06739 -0.00002 0.00033 0.00004 0.00037 2.06776 R10 2.06507 -0.00004 -0.00007 0.00007 0.00000 2.06508 R11 2.85901 -0.00044 0.00196 -0.00130 0.00066 2.85967 R12 2.07009 -0.00025 0.00026 -0.00028 -0.00002 2.07006 R13 2.07334 -0.00000 -0.00023 -0.00017 -0.00041 2.07293 R14 2.89476 0.00033 -0.00021 0.00148 0.00128 2.89604 R15 2.07145 0.00016 -0.00022 0.00022 -0.00000 2.07145 R16 2.07164 -0.00009 0.00035 -0.00025 0.00010 2.07174 R17 2.55774 0.00162 -0.00151 0.00260 0.00109 2.55883 R18 2.29051 0.00011 0.00015 -0.00020 -0.00005 2.29046 R19 2.89168 -0.00037 0.00243 -0.00052 0.00191 2.89359 R20 2.78418 -0.00014 -0.00018 -0.00137 -0.00155 2.78263 R21 2.07044 -0.00022 0.00023 -0.00025 -0.00002 2.07042 R22 1.84592 -0.00078 0.00174 -0.00133 0.00041 1.84633 R23 2.55827 0.00256 -0.00330 0.00320 -0.00010 2.55817 R24 2.29148 -0.00046 0.00070 -0.00065 0.00005 2.29153 R25 1.92553 -0.00008 0.00029 -0.00024 0.00006 1.92559 R26 1.92818 -0.00003 0.00016 -0.00019 -0.00003 1.92815 R27 1.84749 -0.00077 0.00181 -0.00133 0.00049 1.84797 A1 1.93164 0.00042 -0.00262 0.00027 -0.00239 1.92925 A2 2.16565 -0.00025 -0.00037 -0.00123 -0.00163 2.16401 A3 2.18562 -0.00017 0.00312 0.00114 0.00423 2.18985 A4 2.03538 -0.00006 0.00033 -0.00382 -0.00349 2.03189 A5 1.95136 0.00070 0.00052 0.00074 0.00123 1.95258 A6 1.90855 -0.00027 -0.00263 -0.00111 -0.00375 1.90480 A7 1.88848 -0.00034 0.00238 0.00085 0.00317 1.89166 A8 1.95332 -0.00016 -0.00219 -0.00141 -0.00359 1.94972 A9 1.91034 0.00005 0.00232 0.00196 0.00424 1.91458 A10 1.84788 -0.00001 -0.00015 -0.00105 -0.00119 1.84668 A11 1.86532 0.00047 -0.00032 -0.00034 -0.00066 1.86466 A12 1.90404 -0.00021 0.00059 -0.00086 -0.00026 1.90378 A13 1.90468 -0.00021 -0.00000 0.00072 0.00072 1.90541 A14 1.95847 -0.00000 -0.00060 -0.00058 -0.00118 1.95729 A15 1.94596 -0.00008 0.00038 0.00040 0.00078 1.94674 A16 1.88463 0.00002 -0.00002 0.00064 0.00062 1.88525 A17 1.96190 -0.00036 0.00033 -0.00104 -0.00071 1.96119 A18 1.95470 0.00000 -0.00024 -0.00059 -0.00083 1.95387 A19 1.91527 -0.00004 0.00239 0.00052 0.00291 1.91818 A20 1.90107 0.00025 -0.00083 0.00054 -0.00029 1.90078 A21 1.88423 0.00017 -0.00053 0.00109 0.00056 1.88479 A22 1.84155 0.00001 -0.00125 -0.00040 -0.00165 1.83990 A23 1.95702 -0.00014 0.00010 -0.00034 -0.00024 1.95678 A24 1.91110 0.00004 -0.00018 0.00080 0.00062 1.91172 A25 1.92254 -0.00004 0.00051 -0.00153 -0.00102 1.92152 A26 1.90863 0.00008 0.00041 0.00078 0.00119 1.90982 A27 1.90568 0.00005 -0.00031 -0.00004 -0.00035 1.90533 A28 1.85609 0.00001 -0.00057 0.00038 -0.00018 1.85591 A29 1.94485 0.00034 -0.00059 -0.00007 -0.00066 1.94419 A30 2.19933 -0.00009 -0.00047 0.00028 -0.00019 2.19914 A31 2.13880 -0.00025 0.00120 -0.00029 0.00091 2.13971 A32 1.92621 0.00045 -0.00197 0.00093 -0.00104 1.92517 A33 1.92916 -0.00030 -0.00030 -0.00080 -0.00111 1.92805 A34 1.92514 -0.00017 0.00095 -0.00057 0.00038 1.92552 A35 1.92461 -0.00007 0.00183 0.00024 0.00206 1.92667 A36 1.88847 -0.00007 -0.00042 -0.00083 -0.00126 1.88722 A37 1.86904 0.00016 0.00001 0.00102 0.00103 1.87007 A38 1.85114 0.00002 0.00073 0.00050 0.00123 1.85237 A39 1.94877 0.00039 0.00062 -0.00026 0.00037 1.94914 A40 2.19006 -0.00021 -0.00192 0.00048 -0.00144 2.18862 A41 2.14149 -0.00017 0.00158 -0.00024 0.00134 2.14282 A42 1.92189 0.00023 -0.00009 0.00134 0.00126 1.92315 A43 1.90785 -0.00004 -0.00132 0.00048 -0.00084 1.90700 A44 1.86462 0.00003 -0.00120 0.00101 -0.00019 1.86443 A45 1.85587 0.00007 0.00095 0.00082 0.00176 1.85763 D1 -3.08957 -0.00001 -0.01181 -0.01455 -0.02635 -3.11592 D2 0.02776 0.00008 -0.00730 -0.00665 -0.01397 0.01380 D3 -2.83121 0.00008 -0.02416 -0.00684 -0.03099 -2.86220 D4 -0.65804 0.00017 -0.02853 -0.00894 -0.03746 -0.69550 D5 1.34697 -0.00018 -0.02884 -0.01030 -0.03914 1.30782 D6 0.33498 -0.00000 -0.02868 -0.01481 -0.04349 0.29149 D7 2.50815 0.00008 -0.03304 -0.01691 -0.04996 2.45818 D8 -1.77004 -0.00027 -0.03336 -0.01828 -0.05164 -1.82168 D9 2.81508 0.00045 0.02506 0.03192 0.05697 2.87205 D10 0.69385 0.00029 0.02563 0.03330 0.05893 0.75278 D11 -1.36153 0.00051 0.02532 0.03260 0.05792 -1.30361 D12 -2.85785 0.00001 -0.00201 -0.01556 -0.01759 -2.87543 D13 1.27828 -0.00006 -0.00099 -0.01504 -0.01605 1.26223 D14 -0.76083 -0.00004 -0.00083 -0.01451 -0.01535 -0.77618 D15 1.27736 -0.00003 0.00268 -0.01362 -0.01095 1.26641 D16 -0.86970 -0.00010 0.00370 -0.01310 -0.00941 -0.87911 D17 -2.90881 -0.00008 0.00386 -0.01257 -0.00871 -2.91752 D18 -0.76562 0.00006 0.00272 -0.01272 -0.00998 -0.77560 D19 -2.91268 -0.00001 0.00374 -0.01220 -0.00844 -2.92112 D20 1.33140 0.00001 0.00390 -0.01167 -0.00774 1.32366 D21 3.10199 -0.00003 -0.01432 -0.00100 -0.01532 3.08667 D22 -1.05939 0.00001 -0.01385 0.00031 -0.01354 -1.07292 D23 0.97592 0.00003 -0.01435 0.00036 -0.01399 0.96193 D24 -1.09475 0.00002 -0.01414 -0.00261 -0.01675 -1.11150 D25 1.02706 0.00005 -0.01368 -0.00129 -0.01497 1.01209 D26 3.06236 0.00007 -0.01418 -0.00124 -0.01542 3.04695 D27 1.02194 -0.00002 -0.01433 -0.00190 -0.01623 1.00571 D28 -3.13944 0.00002 -0.01387 -0.00058 -0.01445 3.12930 D29 -1.10413 0.00004 -0.01436 -0.00054 -0.01490 -1.11903 D30 -2.86638 -0.00009 0.00303 -0.00881 -0.00578 -2.87217 D31 0.29660 -0.00009 -0.00394 -0.00468 -0.00862 0.28798 D32 -0.68951 -0.00015 0.00235 -0.00991 -0.00757 -0.69708 D33 2.47348 -0.00016 -0.00462 -0.00578 -0.01040 2.46307 D34 1.30192 0.00007 0.00019 -0.00954 -0.00936 1.29256 D35 -1.81828 0.00007 -0.00678 -0.00541 -0.01219 -1.83048 D36 3.07174 0.00013 -0.01021 0.00219 -0.00802 3.06372 D37 -1.07772 0.00014 -0.00946 0.00259 -0.00687 -1.08459 D38 0.98590 0.00004 -0.00904 0.00300 -0.00604 0.97986 D39 0.94852 0.00012 -0.01034 0.00087 -0.00947 0.93904 D40 3.08224 0.00013 -0.00959 0.00126 -0.00832 3.07392 D41 -1.13732 0.00003 -0.00917 0.00167 -0.00750 -1.14482 D42 -1.07576 0.00003 -0.00971 -0.00001 -0.00972 -1.08548 D43 1.05796 0.00004 -0.00896 0.00039 -0.00857 1.04939 D44 3.12159 -0.00006 -0.00854 0.00080 -0.00774 3.11384 D45 -3.10208 -0.00005 -0.00317 0.00096 -0.00221 -3.10429 D46 0.01899 -0.00004 0.00348 -0.00299 0.00049 0.01948 D47 -2.57151 0.00006 0.00823 0.00123 0.00945 -2.56206 D48 0.64993 -0.00009 0.00411 0.00146 0.00557 0.65550 D49 1.57528 0.00019 0.00872 0.00144 0.01016 1.58544 D50 -1.48646 0.00004 0.00460 0.00167 0.00627 -1.48019 D51 -0.46362 0.00008 0.00794 0.00057 0.00851 -0.45512 D52 2.75782 -0.00007 0.00382 0.00080 0.00462 2.76244 D53 3.05830 -0.00033 0.00351 -0.00461 -0.00110 3.05720 D54 -1.18153 -0.00018 0.00123 -0.00232 -0.00109 -1.18262 D55 -1.09023 -0.00001 0.00204 -0.00380 -0.00176 -1.09199 D56 0.95312 0.00014 -0.00024 -0.00152 -0.00176 0.95137 D57 0.96072 -0.00004 0.00253 -0.00408 -0.00156 0.95916 D58 3.00407 0.00010 0.00024 -0.00180 -0.00155 3.00252 D59 -3.06395 -0.00003 -0.00505 0.00029 -0.00477 -3.06872 D60 0.00038 0.00011 -0.00127 0.00011 -0.00115 -0.00077 Item Value Threshold Converged? Maximum Force 0.002558 0.002500 NO RMS Force 0.000338 0.001667 YES Maximum Displacement 0.133896 0.010000 NO RMS Displacement 0.035486 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350588 0.000000 3 C 1.517299 2.358846 0.000000 4 O 1.212399 2.263796 2.430430 0.000000 5 C 2.379192 1.447878 3.710797 2.688452 0.000000 6 C 2.521564 3.688292 1.526495 2.843204 4.886471 7 C 3.630020 2.384852 4.706623 4.145719 1.521508 8 C 3.854825 4.881458 2.525538 4.287393 6.192318 9 C 4.889409 3.768933 6.118375 5.140251 2.533628 10 O 4.889715 6.006018 3.702937 5.115404 7.250639 11 O 4.305550 5.127904 2.859553 4.931210 6.506396 12 C 6.126790 4.898047 7.198254 6.520234 3.877807 13 N 5.288893 4.265210 6.572521 5.420445 2.989730 14 O 7.121800 5.984764 8.278791 7.364317 4.840356 15 O 6.468843 5.151642 7.347994 7.050423 4.397590 16 H 2.142073 2.486494 1.094350 3.206439 3.902561 17 H 2.134236 2.731360 1.096830 3.026015 4.063874 18 H 2.549070 2.080706 3.983631 2.462761 1.094211 19 H 2.768760 2.080806 4.125013 2.863807 1.092791 20 H 2.898667 4.006093 2.186362 3.090754 5.105941 21 H 2.655409 3.974217 2.161849 2.535186 4.970293 22 H 3.815816 2.635223 4.720694 4.419307 2.152171 23 H 3.930038 2.592202 4.782168 4.640491 2.159426 24 H 5.023639 4.095248 6.354942 5.062234 2.758310 25 H 5.680889 6.738055 4.388295 5.980195 8.035227 26 H 6.193964 5.224633 7.527085 6.213690 3.885045 27 H 5.588656 4.472049 6.731031 5.882711 3.415720 28 H 7.900396 6.709194 8.976479 8.223970 5.657224 6 7 8 9 10 6 C 0.000000 7 C 6.067760 0.000000 8 C 1.513272 7.227675 0.000000 9 C 7.392832 1.532519 8.635053 0.000000 10 O 2.370322 8.385361 1.354077 9.746145 0.000000 11 O 2.432148 7.344732 1.212060 8.814223 2.251871 12 C 8.578473 2.514320 9.708702 1.531220 10.890170 13 N 7.714462 2.468843 9.052627 1.472504 10.045044 14 O 9.614621 3.639136 10.774585 2.389260 11.950957 15 O 8.797255 2.904818 9.819349 2.442588 11.030309 16 H 2.182594 4.693507 2.902633 6.155185 4.021597 17 H 2.159137 4.852363 2.659360 6.301187 3.983619 18 H 5.008820 2.183434 6.331689 2.841090 7.363868 19 H 5.114403 2.174875 6.514521 2.784193 7.440292 20 H 1.095430 6.352356 2.136403 7.609780 2.497943 21 H 1.096948 6.263723 2.125721 7.479311 2.731161 22 H 6.149442 1.096162 7.168998 2.160449 8.408700 23 H 6.185903 1.096318 7.269312 2.157264 8.419297 24 H 7.540300 2.171489 8.814384 1.095618 9.905739 25 H 3.201717 9.094222 1.877059 10.497048 0.977035 26 H 8.630817 3.358944 9.995786 2.059659 10.968542 27 H 7.915706 2.727918 9.197689 2.049557 10.189962 28 H 10.361302 4.341876 11.464559 3.223213 12.671515 11 12 13 14 15 11 O 0.000000 12 C 9.741996 0.000000 13 N 9.385097 2.466587 0.000000 14 O 10.817093 1.353728 3.164160 0.000000 15 O 9.757213 1.212623 3.190532 2.253956 0.000000 16 H 3.108095 7.129781 6.522664 8.314886 7.117985 17 H 2.554731 7.244838 6.976137 8.282506 7.358516 18 H 6.670653 4.217595 3.439124 4.936224 4.937652 19 H 6.984139 4.223436 2.658897 5.163297 4.764752 20 H 3.205861 8.856199 7.724107 9.922763 9.072240 21 H 3.025256 8.738537 7.830716 9.663852 9.094317 22 H 7.126253 2.697159 3.411049 3.710302 2.983563 23 H 7.348566 2.760804 2.710708 4.067058 2.716922 24 H 9.024851 2.142210 2.078447 2.437396 3.256046 25 H 2.280097 11.578114 10.860293 12.650923 11.663289 26 H 10.348155 2.695991 1.018976 2.964474 3.541251 27 H 9.496369 2.621145 1.020331 3.518961 2.959542 28 H 11.437383 1.880944 3.936651 0.977906 2.288294 16 17 18 19 20 16 H 0.000000 17 H 1.747734 0.000000 18 H 4.439568 4.222617 0.000000 19 H 4.225103 4.706685 1.769508 0.000000 20 H 2.495480 3.076071 5.330920 5.102908 0.000000 21 H 3.074798 2.600052 4.855738 5.213577 1.744193 22 H 4.781172 4.613277 2.505303 3.072630 6.608266 23 H 4.514784 4.992999 3.082832 2.542975 6.383238 24 H 6.572162 6.485546 2.623151 3.078412 7.816535 25 H 4.637511 4.492603 8.155173 8.287812 3.427985 26 H 7.519660 7.919467 4.159486 3.535188 8.629144 27 H 6.513329 7.167213 4.096615 3.039636 7.866847 28 H 8.946856 8.931015 5.819671 6.002932 10.686941 21 22 23 24 25 21 H 0.000000 22 H 6.321751 0.000000 23 H 6.560827 1.754850 0.000000 24 H 7.467938 2.536532 3.069449 0.000000 25 H 3.568141 9.041256 9.098878 10.670883 0.000000 26 H 8.682651 4.191251 3.662678 2.339061 11.799429 27 H 8.165020 3.688805 2.544639 2.926969 10.981623 28 H 10.462272 4.317848 4.613195 3.392901 13.339003 26 27 28 26 H 0.000000 27 H 1.637447 0.000000 28 H 3.713514 4.107269 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374197 -0.563780 -0.185779 2 8 0 -0.222070 0.036238 0.183905 3 6 0 -2.561183 0.332560 0.113946 4 8 0 -1.432947 -1.661430 -0.697272 5 6 0 0.998718 -0.697435 -0.076391 6 6 0 -3.878289 -0.438441 0.082732 7 6 0 2.144850 0.295311 0.049398 8 6 0 -5.080414 0.477898 0.010538 9 6 0 3.511248 -0.375383 -0.128763 10 8 0 -6.222649 -0.180563 0.319168 11 8 0 -5.065519 1.649592 -0.299300 12 6 0 4.625609 0.674509 -0.105035 13 7 0 3.732007 -1.381718 0.923294 14 8 0 5.653190 0.331463 -0.916808 15 8 0 4.649711 1.657343 0.604832 16 1 0 -2.403713 0.826033 1.077943 17 1 0 -2.585259 1.135846 -0.632504 18 1 0 0.943994 -1.139771 -1.075711 19 1 0 1.090478 -1.510120 0.648395 20 1 0 -3.986867 -1.098721 0.950030 21 1 0 -3.903291 -1.099679 -0.792159 22 1 0 2.027287 1.087579 -0.698974 23 1 0 2.110636 0.788098 1.028123 24 1 0 3.555969 -0.898333 -1.090481 25 1 0 -6.946219 0.467742 0.215517 26 1 0 4.604592 -1.880420 0.755353 27 1 0 3.829079 -0.911672 1.823688 28 1 0 6.343478 1.012866 -0.792341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9673853 0.1474590 0.1414557 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.5624032169 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807136961 A.U. after 12 cycles Convg = 0.4950D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002376063 RMS 0.000355552 Step number 21 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.65D-01 RLast= 1.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00019 0.00139 0.00238 0.00305 0.00368 Eigenvalues --- 0.00735 0.01425 0.01527 0.03200 0.03308 Eigenvalues --- 0.03680 0.03926 0.04001 0.04089 0.04231 Eigenvalues --- 0.04416 0.04625 0.04739 0.04952 0.05212 Eigenvalues --- 0.05283 0.05358 0.05477 0.05682 0.05878 Eigenvalues --- 0.06883 0.08250 0.09270 0.09944 0.11619 Eigenvalues --- 0.12191 0.13174 0.13500 0.13723 0.15950 Eigenvalues --- 0.16003 0.16106 0.16527 0.17230 0.18722 Eigenvalues --- 0.19758 0.21634 0.22121 0.22671 0.23112 Eigenvalues --- 0.24643 0.25032 0.25050 0.25394 0.27136 Eigenvalues --- 0.27392 0.27829 0.28901 0.30893 0.34202 Eigenvalues --- 0.34282 0.34374 0.34403 0.34411 0.34433 Eigenvalues --- 0.34523 0.34624 0.34690 0.35545 0.37747 Eigenvalues --- 0.38667 0.41003 0.43868 0.44108 0.48677 Eigenvalues --- 0.66176 0.74243 0.76833 0.88907 0.92826 Eigenvalues --- 0.93954 0.95541 1.036331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.333 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.28094 0.03074 -0.12294 -0.51040 0.29839 DIIS coeff's: 0.00274 -0.09977 0.12030 Cosine: 0.946 > 0.500 Length: 1.177 GDIIS step was calculated using 8 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03638390 RMS(Int)= 0.00047132 Iteration 2 RMS(Cart)= 0.00135794 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55224 -0.00082 0.00088 -0.00069 0.00019 2.55243 R2 2.86728 -0.00026 0.00029 0.00016 0.00044 2.86772 R3 2.29110 0.00074 -0.00004 0.00008 0.00005 2.29115 R4 2.73609 -0.00039 -0.00083 -0.00075 -0.00158 2.73452 R5 2.88466 0.00014 0.00043 0.00006 0.00049 2.88515 R6 2.06802 0.00015 0.00002 0.00047 0.00049 2.06851 R7 2.07271 0.00004 -0.00048 -0.00042 -0.00089 2.07181 R8 2.87523 0.00030 0.00012 -0.00023 -0.00010 2.87513 R9 2.06776 -0.00000 0.00011 0.00048 0.00059 2.06835 R10 2.06508 -0.00008 -0.00002 0.00006 0.00004 2.06511 R11 2.85967 -0.00059 -0.00006 0.00038 0.00032 2.85999 R12 2.07006 -0.00025 -0.00008 -0.00010 -0.00018 2.06988 R13 2.07293 0.00013 -0.00023 0.00020 -0.00003 2.07290 R14 2.89604 0.00010 0.00064 -0.00077 -0.00013 2.89591 R15 2.07145 0.00014 0.00008 0.00020 0.00028 2.07173 R16 2.07174 -0.00011 0.00015 -0.00012 0.00003 2.07177 R17 2.55883 0.00113 -0.00040 -0.00020 -0.00060 2.55823 R18 2.29046 -0.00004 0.00004 0.00011 0.00015 2.29061 R19 2.89359 -0.00078 0.00002 -0.00009 -0.00007 2.89351 R20 2.78263 0.00013 -0.00033 0.00062 0.00029 2.78292 R21 2.07042 -0.00020 -0.00014 -0.00008 -0.00022 2.07020 R22 1.84633 -0.00101 -0.00030 0.00071 0.00041 1.84674 R23 2.55817 0.00238 -0.00072 0.00002 -0.00069 2.55748 R24 2.29153 -0.00060 -0.00001 0.00020 0.00020 2.29172 R25 1.92559 -0.00011 0.00014 -0.00015 -0.00001 1.92558 R26 1.92815 -0.00001 0.00004 0.00001 0.00006 1.92820 R27 1.84797 -0.00102 -0.00029 0.00073 0.00044 1.84841 A1 1.92925 0.00081 0.00081 0.00117 0.00201 1.93126 A2 2.16401 -0.00006 -0.00029 -0.00079 -0.00105 2.16296 A3 2.18985 -0.00075 -0.00056 -0.00041 -0.00094 2.18891 A4 2.03189 -0.00008 -0.00084 -0.00157 -0.00241 2.02948 A5 1.95258 0.00037 0.00016 -0.00091 -0.00073 1.95186 A6 1.90480 -0.00022 -0.00153 -0.00006 -0.00155 1.90325 A7 1.89166 -0.00018 0.00190 0.00013 0.00206 1.89371 A8 1.94972 0.00011 -0.00123 -0.00087 -0.00209 1.94763 A9 1.91458 -0.00004 -0.00002 0.00242 0.00240 1.91697 A10 1.84668 -0.00008 0.00073 -0.00067 0.00008 1.84676 A11 1.86466 0.00040 0.00022 -0.00041 -0.00019 1.86447 A12 1.90378 -0.00020 0.00140 -0.00169 -0.00028 1.90349 A13 1.90541 -0.00014 -0.00086 0.00281 0.00195 1.90735 A14 1.95729 0.00005 0.00010 -0.00055 -0.00045 1.95684 A15 1.94674 -0.00009 -0.00040 0.00099 0.00059 1.94733 A16 1.88525 -0.00003 -0.00044 -0.00108 -0.00152 1.88373 A17 1.96119 -0.00028 -0.00075 -0.00098 -0.00173 1.95946 A18 1.95387 -0.00003 -0.00078 0.00041 -0.00037 1.95350 A19 1.91818 -0.00009 0.00131 0.00091 0.00222 1.92040 A20 1.90078 0.00023 0.00038 0.00038 0.00075 1.90153 A21 1.88479 0.00015 0.00055 -0.00034 0.00022 1.88501 A22 1.83990 0.00004 -0.00067 -0.00037 -0.00103 1.83887 A23 1.95678 -0.00016 -0.00027 -0.00042 -0.00068 1.95610 A24 1.91172 0.00008 0.00034 0.00092 0.00126 1.91298 A25 1.92152 -0.00002 -0.00031 -0.00052 -0.00083 1.92069 A26 1.90982 0.00003 0.00083 -0.00015 0.00068 1.91050 A27 1.90533 0.00006 0.00017 -0.00036 -0.00019 1.90514 A28 1.85591 0.00002 -0.00079 0.00058 -0.00021 1.85570 A29 1.94419 0.00042 0.00015 0.00042 0.00057 1.94476 A30 2.19914 0.00005 -0.00021 -0.00033 -0.00053 2.19860 A31 2.13971 -0.00047 0.00007 -0.00006 0.00002 2.13973 A32 1.92517 0.00044 0.00021 0.00036 0.00057 1.92573 A33 1.92805 -0.00016 -0.00117 0.00001 -0.00116 1.92689 A34 1.92552 -0.00023 0.00047 -0.00092 -0.00045 1.92507 A35 1.92667 -0.00021 0.00048 -0.00020 0.00029 1.92696 A36 1.88722 0.00002 -0.00008 0.00083 0.00075 1.88796 A37 1.87007 0.00013 0.00012 -0.00009 0.00002 1.87010 A38 1.85237 -0.00021 0.00015 -0.00029 -0.00013 1.85224 A39 1.94914 0.00039 0.00017 0.00095 0.00112 1.95026 A40 2.18862 0.00004 -0.00037 -0.00043 -0.00080 2.18782 A41 2.14282 -0.00042 0.00030 -0.00047 -0.00017 2.14266 A42 1.92315 0.00009 0.00108 -0.00057 0.00051 1.92366 A43 1.90700 0.00012 -0.00092 0.00085 -0.00006 1.90694 A44 1.86443 0.00003 0.00010 0.00020 0.00031 1.86474 A45 1.85763 -0.00021 0.00010 -0.00018 -0.00008 1.85756 D1 -3.11592 0.00053 -0.01340 -0.00062 -0.01400 -3.12992 D2 0.01380 0.00012 -0.00911 -0.00296 -0.01209 0.00171 D3 -2.86220 -0.00027 -0.00721 -0.01326 -0.02047 -2.88267 D4 -0.69550 -0.00003 -0.00973 -0.01505 -0.02475 -0.72025 D5 1.30782 -0.00034 -0.00857 -0.01580 -0.02438 1.28345 D6 0.29149 0.00014 -0.01154 -0.01087 -0.02241 0.26907 D7 2.45818 0.00038 -0.01405 -0.01266 -0.02670 2.43149 D8 -1.82168 0.00007 -0.01289 -0.01341 -0.02632 -1.84800 D9 2.87205 0.00041 0.03534 0.03257 0.06791 2.93996 D10 0.75278 0.00023 0.03430 0.03443 0.06873 0.82151 D11 -1.30361 0.00046 0.03451 0.03509 0.06960 -1.23401 D12 -2.87543 0.00005 -0.01957 -0.01021 -0.02979 -2.90522 D13 1.26223 -0.00003 -0.01892 -0.01029 -0.02921 1.23302 D14 -0.77618 -0.00001 -0.01845 -0.01066 -0.02912 -0.80530 D15 1.26641 -0.00002 -0.01691 -0.00883 -0.02572 1.24069 D16 -0.87911 -0.00010 -0.01625 -0.00891 -0.02515 -0.90426 D17 -2.91752 -0.00007 -0.01578 -0.00928 -0.02505 -2.94257 D18 -0.77560 0.00004 -0.01705 -0.00900 -0.02606 -0.80165 D19 -2.92112 -0.00004 -0.01639 -0.00908 -0.02548 -2.94660 D20 1.32366 -0.00002 -0.01592 -0.00945 -0.02538 1.29827 D21 3.08667 0.00003 -0.01296 0.01672 0.00376 3.09043 D22 -1.07292 0.00002 -0.01183 0.01688 0.00505 -1.06788 D23 0.96193 0.00008 -0.01277 0.01782 0.00505 0.96698 D24 -1.11150 0.00007 -0.01104 0.01407 0.00303 -1.10847 D25 1.01209 0.00006 -0.00992 0.01424 0.00432 1.01641 D26 3.04695 0.00012 -0.01086 0.01518 0.00432 3.05126 D27 1.00571 0.00000 -0.01182 0.01300 0.00118 1.00688 D28 3.12930 -0.00001 -0.01070 0.01316 0.00246 3.13176 D29 -1.11903 0.00005 -0.01163 0.01410 0.00246 -1.11657 D30 -2.87217 -0.00015 -0.00529 -0.00599 -0.01128 -2.88345 D31 0.28798 -0.00005 -0.00800 -0.00757 -0.01557 0.27242 D32 -0.69708 -0.00020 -0.00655 -0.00587 -0.01241 -0.70949 D33 2.46307 -0.00011 -0.00926 -0.00745 -0.01670 2.44637 D34 1.29256 0.00004 -0.00684 -0.00628 -0.01312 1.27944 D35 -1.83048 0.00013 -0.00955 -0.00786 -0.01741 -1.84789 D36 3.06372 0.00019 0.00105 0.00508 0.00614 3.06986 D37 -1.08459 0.00011 0.00102 0.00508 0.00611 -1.07848 D38 0.97986 0.00003 0.00074 0.00440 0.00514 0.98500 D39 0.93904 0.00017 0.00022 0.00430 0.00452 0.94357 D40 3.07392 0.00009 0.00019 0.00430 0.00449 3.07841 D41 -1.14482 0.00001 -0.00010 0.00362 0.00352 -1.14130 D42 -1.08548 0.00010 0.00060 0.00390 0.00450 -1.08098 D43 1.04939 0.00002 0.00057 0.00389 0.00446 1.05386 D44 3.11384 -0.00006 0.00028 0.00322 0.00350 3.11734 D45 -3.10429 0.00000 -0.00159 -0.00152 -0.00312 -3.10741 D46 0.01948 -0.00008 0.00099 -0.00001 0.00099 0.02047 D47 -2.56206 0.00003 -0.00166 0.00414 0.00247 -2.55959 D48 0.65550 0.00003 -0.00311 0.00333 0.00022 0.65572 D49 1.58544 0.00007 -0.00066 0.00402 0.00336 1.58880 D50 -1.48019 0.00008 -0.00210 0.00320 0.00110 -1.47908 D51 -0.45512 0.00002 -0.00102 0.00375 0.00273 -0.45238 D52 2.76244 0.00003 -0.00246 0.00294 0.00048 2.76292 D53 3.05720 -0.00034 -0.00046 -0.00363 -0.00409 3.05311 D54 -1.18262 -0.00017 -0.00024 -0.00322 -0.00345 -1.18608 D55 -1.09199 -0.00003 -0.00066 -0.00330 -0.00396 -1.09595 D56 0.95137 0.00013 -0.00043 -0.00289 -0.00332 0.94804 D57 0.95916 -0.00005 -0.00043 -0.00247 -0.00290 0.95627 D58 3.00252 0.00012 -0.00020 -0.00206 -0.00226 3.00026 D59 -3.06872 0.00009 -0.00148 0.00025 -0.00123 -3.06995 D60 -0.00077 0.00010 -0.00012 0.00104 0.00092 0.00015 Item Value Threshold Converged? Maximum Force 0.002376 0.002500 YES RMS Force 0.000356 0.001667 YES Maximum Displacement 0.140302 0.010000 NO RMS Displacement 0.036391 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350687 0.000000 3 C 1.517534 2.360759 0.000000 4 O 1.212423 2.263276 2.430085 0.000000 5 C 2.376779 1.447043 3.710575 2.683995 0.000000 6 C 2.521353 3.692090 1.526754 2.838583 4.884859 7 C 3.636099 2.383978 4.715557 4.153187 1.521453 8 C 3.857789 4.882640 2.524430 4.293817 6.192455 9 C 4.891408 3.767708 6.123792 5.141786 2.532942 10 O 4.890064 6.009508 3.703726 5.112465 7.248658 11 O 4.311581 5.124411 2.855013 4.950046 6.508615 12 C 6.135578 4.897639 7.211379 6.531860 3.877878 13 N 5.265343 4.261773 6.555983 5.379487 2.984206 14 O 7.136268 5.983894 8.296175 7.386876 4.841276 15 O 6.474124 5.150922 7.359383 7.055804 4.396454 16 H 2.141336 2.496022 1.094608 3.200032 3.905645 17 H 2.135612 2.723558 1.096357 3.035524 4.062151 18 H 2.569527 2.080012 3.998241 2.499276 1.094523 19 H 2.737478 2.081493 4.103261 2.809466 1.092811 20 H 2.884261 4.006705 2.186253 3.055414 5.091441 21 H 2.668340 3.984722 2.163684 2.554313 4.980695 22 H 3.842885 2.633221 4.747861 4.459407 2.153153 23 H 3.922872 2.593032 4.781372 4.626600 2.158785 24 H 5.036118 4.093689 6.367595 5.083342 2.759264 25 H 5.682775 6.739713 4.387909 5.983534 8.034167 26 H 6.171101 5.220426 7.510690 6.173624 3.879079 27 H 5.559161 4.470842 6.710186 5.830574 3.411159 28 H 7.915531 6.708193 8.995371 8.247387 5.657881 6 7 8 9 10 6 C 0.000000 7 C 6.073473 0.000000 8 C 1.513441 7.237688 0.000000 9 C 7.393386 1.532451 8.641805 0.000000 10 O 2.370668 8.390807 1.353758 9.745950 0.000000 11 O 2.432048 7.360097 1.212140 8.829822 2.251669 12 C 8.586992 2.514730 9.725777 1.531181 10.899085 13 N 7.684149 2.467919 9.026159 1.472656 10.008488 14 O 9.630671 3.639030 10.801154 2.389834 11.969741 15 O 8.801522 2.904790 9.831669 2.442146 11.033668 16 H 2.181532 4.695717 2.887687 6.154780 4.015727 17 H 2.160758 4.871919 2.669850 6.318490 3.991731 18 H 5.028991 2.183305 6.355043 2.838661 7.386004 19 H 5.083517 2.175261 6.484727 2.784393 7.406470 20 H 1.095332 6.338290 2.137031 7.586453 2.503455 21 H 1.096933 6.284584 2.126024 7.496835 2.725725 22 H 6.179255 1.096311 7.205755 2.161002 8.441985 23 H 6.176557 1.096331 7.262181 2.157077 8.406724 24 H 7.553548 2.171020 8.835150 1.095504 9.921136 25 H 3.202158 9.101937 1.876851 10.500639 0.977254 26 H 8.599978 3.358330 9.969780 2.060142 10.930937 27 H 7.876465 2.728408 9.160810 2.049673 10.141326 28 H 10.378501 4.341624 11.493187 3.223756 12.691793 11 12 13 14 15 11 O 0.000000 12 C 9.770411 0.000000 13 N 9.368676 2.466926 0.000000 14 O 10.856224 1.353360 3.166989 0.000000 15 O 9.781079 1.212728 3.189961 2.253616 0.000000 16 H 3.076906 7.130366 6.508657 8.318659 7.114272 17 H 2.570333 7.277386 6.972530 8.317113 7.395224 18 H 6.696157 4.218151 3.429874 4.937285 4.938224 19 H 6.958140 4.222315 2.653119 5.164497 4.760891 20 H 3.202904 8.836652 7.668407 9.910125 9.047036 21 H 3.031011 8.766306 7.814946 9.700710 9.117711 22 H 7.168773 2.700400 3.411011 3.711247 2.987935 23 H 7.346162 2.759036 2.711397 4.065140 2.713643 24 H 9.054175 2.142647 2.078513 2.438568 3.256250 25 H 2.279783 11.592098 10.826747 12.676052 11.671317 26 H 10.334076 2.698600 1.018972 2.970346 3.543679 27 H 9.469816 2.620109 1.020362 3.519765 2.957507 28 H 11.479661 1.880739 3.939445 0.978136 2.287802 16 17 18 19 20 16 H 0.000000 17 H 1.747612 0.000000 18 H 4.454698 4.227783 0.000000 19 H 4.215231 4.686322 1.768803 0.000000 20 H 2.501700 3.078641 5.339613 5.057667 0.000000 21 H 3.077135 2.593608 4.889020 5.193177 1.743419 22 H 4.793708 4.652091 2.507737 3.073698 6.618418 23 H 4.507738 5.009266 3.082563 2.541819 6.353054 24 H 6.578521 6.504148 2.621820 3.081968 7.807849 25 H 4.625010 4.502868 8.179136 8.254820 3.431883 26 H 7.505791 7.916148 4.148781 3.528751 8.571223 27 H 6.494592 7.164521 4.089237 3.032982 7.799963 28 H 8.949533 8.970819 5.821280 6.003150 10.673610 21 22 23 24 25 21 H 0.000000 22 H 6.367508 0.000000 23 H 6.566028 1.754842 0.000000 24 H 7.498955 2.535349 3.069017 0.000000 25 H 3.565482 9.077819 9.087458 10.690807 0.000000 26 H 8.666580 4.191846 3.663912 2.338575 11.765652 27 H 8.140368 3.690674 2.546821 2.926884 10.935282 28 H 10.501124 4.319270 4.610483 3.394240 13.366148 26 27 28 26 H 0.000000 27 H 1.637656 0.000000 28 H 3.720050 4.107818 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374233 -0.557408 -0.199798 2 8 0 -0.220149 0.071821 0.110875 3 6 0 -2.564907 0.343407 0.071746 4 8 0 -1.432391 -1.683878 -0.644380 5 6 0 0.998165 -0.675150 -0.116460 6 6 0 -3.876843 -0.437416 0.082626 7 6 0 2.150241 0.309184 0.020006 8 6 0 -5.085629 0.471330 0.023300 9 6 0 3.513265 -0.375282 -0.128593 10 8 0 -6.218974 -0.190996 0.354232 11 8 0 -5.081485 1.642080 -0.290723 12 6 0 4.637632 0.663257 -0.086720 13 7 0 3.701902 -1.379342 0.932065 14 8 0 5.676593 0.309477 -0.878543 15 8 0 4.657058 1.648267 0.620449 16 1 0 -2.403846 0.873535 1.015776 17 1 0 -2.599302 1.117767 -0.703612 18 1 0 0.959091 -1.128393 -1.111962 19 1 0 1.069449 -1.481450 0.617730 20 1 0 -3.960752 -1.083948 0.962801 21 1 0 -3.918614 -1.113916 -0.779851 22 1 0 2.052627 1.096864 -0.736255 23 1 0 2.103391 0.809852 0.994213 24 1 0 3.571082 -0.902972 -1.086888 25 1 0 -6.947376 0.453694 0.260274 26 1 0 4.570520 -1.890647 0.782485 27 1 0 3.788602 -0.906143 1.831901 28 1 0 6.370454 0.985447 -0.742997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842719 0.1472583 0.1412199 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.5270228449 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807202549 A.U. after 12 cycles Convg = 0.6261D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002552015 RMS 0.000372638 Step number 22 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 1.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00119 0.00221 0.00281 0.00354 Eigenvalues --- 0.00721 0.01407 0.01523 0.03201 0.03370 Eigenvalues --- 0.03725 0.03933 0.03994 0.04092 0.04215 Eigenvalues --- 0.04418 0.04673 0.04738 0.05022 0.05229 Eigenvalues --- 0.05293 0.05395 0.05520 0.05776 0.06076 Eigenvalues --- 0.06895 0.08242 0.09299 0.09910 0.11624 Eigenvalues --- 0.12185 0.13199 0.13527 0.13766 0.15960 Eigenvalues --- 0.16007 0.16134 0.16469 0.17227 0.19420 Eigenvalues --- 0.19783 0.21818 0.22070 0.22742 0.23363 Eigenvalues --- 0.24026 0.25035 0.25070 0.25374 0.27124 Eigenvalues --- 0.27413 0.27793 0.28910 0.29704 0.34196 Eigenvalues --- 0.34281 0.34369 0.34393 0.34416 0.34433 Eigenvalues --- 0.34507 0.34587 0.34728 0.35230 0.37793 Eigenvalues --- 0.38290 0.40722 0.43565 0.44072 0.46855 Eigenvalues --- 0.59753 0.74648 0.76829 0.88306 0.92390 Eigenvalues --- 0.93895 0.94500 1.034311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.87493 -0.52928 0.18470 -2.49981 1.81067 DIIS coeff's: -0.08974 -0.06437 0.01807 -0.24412 0.53894 Cosine: 0.299 > 0.000 Length: 3.090 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.20081785 RMS(Int)= 0.01759367 Iteration 2 RMS(Cart)= 0.05045557 RMS(Int)= 0.00065019 Iteration 3 RMS(Cart)= 0.00146191 RMS(Int)= 0.00003363 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00003363 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55243 -0.00105 0.00081 -0.00085 -0.00003 2.55240 R2 2.86772 -0.00042 -0.00101 -0.00048 -0.00150 2.86623 R3 2.29115 0.00072 0.00035 0.00007 0.00042 2.29157 R4 2.73452 -0.00006 -0.00157 0.00026 -0.00131 2.73321 R5 2.88515 -0.00007 0.00443 -0.00007 0.00436 2.88951 R6 2.06851 0.00007 -0.00018 0.00019 0.00000 2.06851 R7 2.07181 0.00021 -0.00216 -0.00032 -0.00248 2.06933 R8 2.87513 0.00028 -0.00080 0.00135 0.00055 2.87567 R9 2.06835 0.00004 0.00103 0.00049 0.00152 2.06987 R10 2.06511 -0.00019 -0.00011 -0.00085 -0.00096 2.06415 R11 2.85999 -0.00067 -0.00144 0.00009 -0.00135 2.85863 R12 2.06988 -0.00020 0.00020 0.00002 0.00022 2.07010 R13 2.07290 0.00009 -0.00008 0.00011 0.00002 2.07293 R14 2.89591 0.00020 0.00024 0.00005 0.00030 2.89621 R15 2.07173 0.00005 -0.00001 -0.00045 -0.00046 2.07127 R16 2.07177 -0.00011 -0.00013 0.00038 0.00026 2.07202 R17 2.55823 0.00136 0.00298 0.00023 0.00322 2.56145 R18 2.29061 -0.00010 -0.00058 -0.00020 -0.00079 2.28983 R19 2.89351 -0.00082 -0.00084 -0.00100 -0.00184 2.89167 R20 2.78292 0.00008 -0.00172 0.00087 -0.00085 2.78207 R21 2.07020 -0.00013 0.00074 0.00009 0.00083 2.07104 R22 1.84674 -0.00122 -0.00162 -0.00023 -0.00184 1.84490 R23 2.55748 0.00255 0.00603 0.00071 0.00674 2.56422 R24 2.29172 -0.00065 -0.00142 -0.00007 -0.00149 2.29024 R25 1.92558 -0.00012 -0.00073 0.00001 -0.00072 1.92486 R26 1.92820 -0.00005 -0.00032 -0.00005 -0.00037 1.92783 R27 1.84841 -0.00123 -0.00199 -0.00029 -0.00228 1.84613 A1 1.93126 0.00043 0.00568 0.00053 0.00625 1.93752 A2 2.16296 -0.00007 -0.00210 -0.00021 -0.00227 2.16070 A3 2.18891 -0.00036 -0.00377 -0.00026 -0.00398 2.18493 A4 2.02948 -0.00021 -0.00670 0.00025 -0.00645 2.02303 A5 1.95186 0.00034 -0.00670 0.00022 -0.00636 1.94549 A6 1.90325 -0.00016 0.00458 0.00021 0.00494 1.90819 A7 1.89371 -0.00018 -0.00086 0.00049 -0.00024 1.89347 A8 1.94763 0.00016 -0.00748 -0.00085 -0.00834 1.93929 A9 1.91697 -0.00005 0.00207 0.00024 0.00239 1.91936 A10 1.84676 -0.00015 0.00884 -0.00030 0.00857 1.85533 A11 1.86447 0.00025 -0.00086 0.00134 0.00048 1.86495 A12 1.90349 -0.00010 -0.00245 0.00128 -0.00118 1.90231 A13 1.90735 -0.00008 0.00423 -0.00109 0.00314 1.91049 A14 1.95684 -0.00002 -0.00182 -0.00008 -0.00191 1.95493 A15 1.94733 -0.00001 0.00312 0.00022 0.00334 1.95067 A16 1.88373 -0.00002 -0.00212 -0.00164 -0.00375 1.87998 A17 1.95946 -0.00006 -0.00334 0.00089 -0.00242 1.95705 A18 1.95350 -0.00008 -0.00362 -0.00070 -0.00431 1.94919 A19 1.92040 -0.00018 0.00407 0.00089 0.00496 1.92536 A20 1.90153 0.00012 -0.00131 -0.00053 -0.00182 1.89971 A21 1.88501 0.00014 0.00219 -0.00022 0.00198 1.88700 A22 1.83887 0.00008 0.00247 -0.00040 0.00205 1.84091 A23 1.95610 0.00005 -0.00173 0.00044 -0.00129 1.95480 A24 1.91298 -0.00004 0.00330 -0.00284 0.00046 1.91343 A25 1.92069 -0.00003 -0.00347 0.00295 -0.00053 1.92017 A26 1.91050 -0.00005 0.00058 -0.00143 -0.00084 1.90966 A27 1.90514 0.00001 0.00126 0.00075 0.00200 1.90714 A28 1.85570 0.00006 0.00018 0.00011 0.00029 1.85599 A29 1.94476 0.00030 0.00014 -0.00016 0.00002 1.94478 A30 2.19860 0.00015 -0.00024 0.00055 0.00034 2.19895 A31 2.13973 -0.00046 0.00005 -0.00041 -0.00033 2.13940 A32 1.92573 0.00028 0.00380 -0.00067 0.00321 1.92895 A33 1.92689 0.00010 0.00015 0.00190 0.00214 1.92903 A34 1.92507 -0.00023 -0.00429 -0.00101 -0.00531 1.91976 A35 1.92696 -0.00028 0.00675 0.00036 0.00715 1.93411 A36 1.88796 0.00004 -0.00550 0.00029 -0.00524 1.88273 A37 1.87010 0.00008 -0.00141 -0.00091 -0.00237 1.86773 A38 1.85224 -0.00019 -0.00019 -0.00072 -0.00091 1.85133 A39 1.95026 0.00018 -0.00279 -0.00024 -0.00302 1.94724 A40 2.18782 0.00015 0.00582 -0.00031 0.00552 2.19334 A41 2.14266 -0.00034 -0.00249 0.00057 -0.00190 2.14075 A42 1.92366 0.00001 -0.00018 -0.00054 -0.00073 1.92293 A43 1.90694 0.00016 0.00268 0.00002 0.00270 1.90965 A44 1.86474 0.00003 0.00094 -0.00039 0.00054 1.86528 A45 1.85756 -0.00022 -0.00043 -0.00154 -0.00197 1.85558 D1 -3.12992 0.00069 -0.02917 0.00130 -0.02783 3.12544 D2 0.00171 0.00026 -0.01673 0.00813 -0.00865 -0.00694 D3 -2.88267 -0.00033 0.26310 -0.01186 0.25120 -2.63147 D4 -0.72025 -0.00000 0.25230 -0.01265 0.23973 -0.48052 D5 1.28345 -0.00036 0.26502 -0.01263 0.25240 1.53584 D6 0.26907 0.00011 0.25056 -0.01881 0.23168 0.50075 D7 2.43149 0.00044 0.23976 -0.01960 0.22022 2.65170 D8 -1.84800 0.00009 0.25247 -0.01958 0.23288 -1.61512 D9 2.93996 0.00026 0.12508 0.01454 0.13963 3.07959 D10 0.82151 0.00020 0.12918 0.01312 0.14230 0.96381 D11 -1.23401 0.00034 0.13072 0.01498 0.14570 -1.08831 D12 -2.90522 0.00008 -0.08482 0.00028 -0.08456 -2.98978 D13 1.23302 0.00003 -0.07801 0.00083 -0.07720 1.15582 D14 -0.80530 0.00010 -0.08141 0.00120 -0.08024 -0.88554 D15 1.24069 -0.00008 -0.08095 0.00047 -0.08042 1.16027 D16 -0.90426 -0.00013 -0.07414 0.00103 -0.07306 -0.97731 D17 -2.94257 -0.00006 -0.07754 0.00139 -0.07609 -3.01867 D18 -0.80165 0.00004 -0.08859 0.00121 -0.08741 -0.88906 D19 -2.94660 -0.00002 -0.08179 0.00176 -0.08005 -3.02665 D20 1.29827 0.00005 -0.08518 0.00213 -0.08308 1.21519 D21 3.09043 0.00009 0.02416 0.01582 0.03998 3.13041 D22 -1.06788 0.00003 0.02604 0.01232 0.03836 -1.02951 D23 0.96698 0.00007 0.02618 0.01251 0.03868 1.00565 D24 -1.10847 0.00011 0.01953 0.01821 0.03775 -1.07073 D25 1.01641 0.00005 0.02142 0.01470 0.03613 1.05253 D26 3.05126 0.00008 0.02155 0.01489 0.03644 3.08770 D27 1.00688 0.00005 0.01775 0.01619 0.03394 1.04082 D28 3.13176 -0.00001 0.01963 0.01269 0.03232 -3.11910 D29 -1.11657 0.00002 0.01976 0.01287 0.03263 -1.08393 D30 -2.88345 -0.00022 -0.07731 -0.00177 -0.07907 -2.96252 D31 0.27242 0.00004 -0.08209 0.00017 -0.08191 0.19050 D32 -0.70949 -0.00028 -0.08516 -0.00243 -0.08760 -0.79709 D33 2.44637 -0.00001 -0.08993 -0.00050 -0.09045 2.35593 D34 1.27944 -0.00005 -0.08181 -0.00329 -0.08510 1.19434 D35 -1.84789 0.00021 -0.08658 -0.00136 -0.08794 -1.93583 D36 3.06986 0.00009 0.00031 0.00453 0.00483 3.07469 D37 -1.07848 -0.00001 0.01174 0.00581 0.01754 -1.06094 D38 0.98500 0.00000 0.00742 0.00523 0.01265 0.99765 D39 0.94357 0.00015 -0.00314 0.00884 0.00570 0.94927 D40 3.07841 0.00004 0.00830 0.01012 0.01841 3.09682 D41 -1.14130 0.00006 0.00398 0.00954 0.01352 -1.12777 D42 -1.08098 0.00009 -0.00438 0.00908 0.00470 -1.07628 D43 1.05386 -0.00001 0.00705 0.01036 0.01741 1.07127 D44 3.11734 0.00000 0.00274 0.00979 0.01252 3.12986 D45 -3.10741 0.00008 -0.01030 0.00042 -0.00987 -3.11729 D46 0.02047 -0.00017 -0.00570 -0.00143 -0.00714 0.01334 D47 -2.55959 0.00007 -0.11649 0.01229 -0.10424 -2.66383 D48 0.65572 0.00017 -0.12572 0.01186 -0.11386 0.54185 D49 1.58880 -0.00006 -0.12415 0.01010 -0.11404 1.47476 D50 -1.47908 0.00005 -0.13338 0.00967 -0.12366 -1.60274 D51 -0.45238 -0.00002 -0.12287 0.01083 -0.11208 -0.56446 D52 2.76292 0.00009 -0.13211 0.01039 -0.12170 2.64122 D53 3.05311 -0.00024 -0.00057 -0.00203 -0.00258 3.05054 D54 -1.18608 -0.00011 0.00204 -0.00280 -0.00074 -1.18681 D55 -1.09595 -0.00001 0.00923 -0.00135 0.00785 -1.08810 D56 0.94804 0.00012 0.01183 -0.00212 0.00969 0.95773 D57 0.95627 -0.00007 0.00540 -0.00133 0.00407 0.96033 D58 3.00026 0.00006 0.00800 -0.00211 0.00590 3.00616 D59 -3.06995 0.00014 -0.00665 0.00010 -0.00662 -3.07658 D60 0.00015 0.00006 0.00248 0.00048 0.00303 0.00318 Item Value Threshold Converged? Maximum Force 0.002552 0.002500 NO RMS Force 0.000373 0.001667 YES Maximum Displacement 1.063972 0.010000 NO RMS Displacement 0.233783 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350670 0.000000 3 C 1.516741 2.365143 0.000000 4 O 1.212645 2.262090 2.427093 0.000000 5 C 2.371399 1.446351 3.709999 2.673398 0.000000 6 C 2.517169 3.647338 1.529063 2.869551 4.833604 7 C 3.642548 2.384086 4.729672 4.158700 1.521741 8 C 3.861376 4.862108 2.523707 4.319626 6.168836 9 C 4.890550 3.767691 6.131532 5.134854 2.532208 10 O 4.887546 5.962923 3.713788 5.139953 7.187054 11 O 4.325187 5.142929 2.843398 4.972666 6.535372 12 C 6.145123 4.899489 7.231896 6.540298 3.878708 13 N 5.227155 4.273093 6.540806 5.288132 2.975141 14 O 7.184692 6.013143 8.357661 7.440070 4.864272 15 O 6.454841 5.129823 7.349939 7.033854 4.380318 16 H 2.144261 2.435672 1.094610 3.240536 3.860110 17 H 2.133775 2.844505 1.095045 2.952930 4.158937 18 H 2.615332 2.079166 4.031101 2.584256 1.095326 19 H 2.671707 2.082755 4.057149 2.688569 1.092303 20 H 2.839796 3.849311 2.185322 3.099400 4.915306 21 H 2.699811 4.011124 2.169325 2.597445 5.004643 22 H 3.879064 2.615773 4.781017 4.527387 2.153560 23 H 3.910912 2.610700 4.789950 4.587415 2.158757 24 H 5.047470 4.080178 6.375712 5.116240 2.759193 25 H 5.682885 6.705319 4.392659 6.009333 7.989503 26 H 6.135043 5.228378 7.494752 6.088250 3.870899 27 H 5.508151 4.490377 6.691222 5.707123 3.399539 28 H 7.957081 6.729749 9.051397 8.294199 5.673789 6 7 8 9 10 6 C 0.000000 7 C 6.011987 0.000000 8 C 1.512724 7.219358 0.000000 9 C 7.327004 1.532608 8.617156 0.000000 10 O 2.371446 8.310849 1.355461 9.655410 0.000000 11 O 2.431242 7.424447 1.211723 8.889342 2.252626 12 C 8.525101 2.516869 9.715938 1.530208 10.809998 13 N 7.521313 2.469516 8.900304 1.472206 9.789614 14 O 9.637860 3.668168 10.867999 2.389440 11.963203 15 O 8.680485 2.881662 9.760548 2.443995 10.870818 16 H 2.177611 4.593966 2.842592 6.074959 4.017962 17 H 2.163547 5.081278 2.705682 6.490980 4.014303 18 H 5.107674 2.182826 6.449883 2.819339 7.475369 19 H 4.911663 2.177504 6.339785 2.801006 7.202094 20 H 1.095448 6.083436 2.135155 7.333840 2.533091 21 H 1.096946 6.336149 2.126881 7.535880 2.688801 22 H 6.201319 1.096070 7.275858 2.160341 8.468761 23 H 6.030961 1.096466 7.164696 2.158786 8.216971 24 H 7.554649 2.167632 8.871391 1.095945 9.920966 25 H 3.201505 9.050009 1.877004 10.439045 0.976278 26 H 8.448541 3.358753 9.852693 2.058964 10.722337 27 H 7.650072 2.732668 8.975848 2.050998 9.834117 28 H 10.370854 4.361646 11.549282 3.221847 12.666681 11 12 13 14 15 11 O 0.000000 12 C 9.864597 0.000000 13 N 9.344645 2.471858 0.000000 14 O 11.026074 1.356927 3.109163 0.000000 15 O 9.825626 1.211941 3.250793 2.254951 0.000000 16 H 2.969660 7.018969 6.496582 8.237319 6.961453 17 H 2.635801 7.518522 7.097644 8.587322 7.643753 18 H 6.804472 4.207251 3.386423 4.958628 4.906070 19 H 6.881037 4.233404 2.660880 5.177653 4.771162 20 H 3.181585 8.548087 7.327720 9.691049 8.678854 21 H 3.059703 8.835439 7.698515 9.851988 9.129320 22 H 7.309492 2.705263 3.411819 3.777130 2.931445 23 H 7.363294 2.761585 2.723312 4.076453 2.708742 24 H 9.144752 2.138217 2.076688 2.459936 3.237446 25 H 2.279766 11.539327 10.637561 12.710131 11.544897 26 H 10.315308 2.700850 1.018591 2.883925 3.611043 27 H 9.414275 2.633330 1.020165 3.456563 3.051959 28 H 11.649212 1.881624 3.900039 0.976928 2.286856 16 17 18 19 20 16 H 0.000000 17 H 1.752207 0.000000 18 H 4.418602 4.285757 0.000000 19 H 4.219636 4.712445 1.766626 0.000000 20 H 2.517155 3.082656 5.337060 4.771106 0.000000 21 H 3.081444 2.568370 5.067322 5.039238 1.744880 22 H 4.627749 4.905685 2.520023 3.075051 6.442044 23 H 4.422115 5.266488 3.083302 2.532228 5.974792 24 H 6.487609 6.624047 2.599140 3.112044 7.660304 25 H 4.602816 4.534461 8.277075 8.069647 3.449030 26 H 7.494200 8.025957 4.102455 3.543133 8.250924 27 H 6.493446 7.327929 4.050041 3.020721 7.358979 28 H 8.847481 9.261320 5.835361 6.012443 10.421121 21 22 23 24 25 21 H 0.000000 22 H 6.545921 0.000000 23 H 6.516843 1.754947 0.000000 24 H 7.620510 2.525295 3.068076 0.000000 25 H 3.541754 9.132930 8.931818 10.713365 0.000000 26 H 8.561348 4.190565 3.673746 2.336905 11.585629 27 H 7.949827 3.699261 2.562399 2.927029 10.663450 28 H 10.646128 4.369430 4.616724 3.405822 13.384972 26 27 28 26 H 0.000000 27 H 1.637521 0.000000 28 H 3.661428 4.064315 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373831 0.536173 -0.397962 2 8 0 0.228055 -0.141306 -0.168769 3 6 0 2.580030 -0.373052 -0.260488 4 8 0 1.416524 1.717847 -0.666911 5 6 0 -0.991126 0.632367 -0.252171 6 6 0 3.816092 0.402314 0.196670 7 6 0 -2.144863 -0.339212 -0.050616 8 6 0 5.071358 -0.439748 0.136915 9 6 0 -3.504751 0.365771 -0.101522 10 8 0 6.111254 0.177402 0.749303 11 8 0 5.176341 -1.524924 -0.391901 12 6 0 -4.641412 -0.652661 0.009550 13 7 0 -3.602226 1.376869 0.964109 14 8 0 -5.769065 -0.210295 -0.601974 15 8 0 -4.595580 -1.699149 0.619111 16 1 0 2.344411 -1.184957 0.434829 17 1 0 2.771737 -0.844590 -1.230036 18 1 0 -1.034903 1.124471 -1.229748 19 1 0 -0.980208 1.412392 0.512400 20 1 0 3.697581 0.789077 1.214696 21 1 0 3.967310 1.285426 -0.436210 22 1 0 -2.109201 -1.118132 -0.820928 23 1 0 -2.039263 -0.852684 0.912417 24 1 0 -3.617872 0.893343 -1.055443 25 1 0 6.877981 -0.417995 0.645627 26 1 0 -4.470953 1.900811 0.872869 27 1 0 -3.631006 0.911517 1.871500 28 1 0 -6.455210 -0.885081 -0.433876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9602038 0.1477575 0.1421088 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 962.0168788128 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.806943857 A.U. after 15 cycles Convg = 0.9126D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001778239 RMS 0.000400195 Step number 23 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.22D+00 RLast= 7.74D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00041 0.00122 0.00177 0.00279 0.00338 Eigenvalues --- 0.00713 0.01375 0.01516 0.03183 0.03589 Eigenvalues --- 0.03733 0.03938 0.03985 0.04105 0.04184 Eigenvalues --- 0.04411 0.04733 0.04862 0.04997 0.05243 Eigenvalues --- 0.05294 0.05425 0.05536 0.05802 0.06180 Eigenvalues --- 0.06928 0.08229 0.09231 0.09874 0.11617 Eigenvalues --- 0.12172 0.13229 0.13484 0.13745 0.15936 Eigenvalues --- 0.16007 0.16131 0.16347 0.17309 0.19473 Eigenvalues --- 0.19828 0.21739 0.21992 0.22633 0.23038 Eigenvalues --- 0.23840 0.25034 0.25080 0.25381 0.27080 Eigenvalues --- 0.27481 0.27774 0.28845 0.29356 0.34131 Eigenvalues --- 0.34274 0.34351 0.34381 0.34419 0.34430 Eigenvalues --- 0.34464 0.34571 0.34837 0.35054 0.37653 Eigenvalues --- 0.37841 0.39612 0.43489 0.44063 0.46598 Eigenvalues --- 0.57308 0.73700 0.76829 0.86602 0.92228 Eigenvalues --- 0.93749 0.94348 1.034231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.42081 1.89429 -1.85369 1.42023 -2.53365 DIIS coeff's: 1.74353 0.06670 -0.01722 -0.28162 0.14062 Cosine: 0.909 > 0.500 Length: 1.585 GDIIS step was calculated using 10 of the last 11 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.13972767 RMS(Int)= 0.00524436 Iteration 2 RMS(Cart)= 0.01081021 RMS(Int)= 0.00003206 Iteration 3 RMS(Cart)= 0.00002837 RMS(Int)= 0.00002744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55240 -0.00096 -0.00060 -0.00058 -0.00119 2.55121 R2 2.86623 0.00018 0.00099 -0.00028 0.00071 2.86693 R3 2.29157 0.00063 0.00045 0.00012 0.00056 2.29213 R4 2.73321 0.00033 0.00063 -0.00012 0.00051 2.73372 R5 2.88951 -0.00071 -0.00298 -0.00015 -0.00313 2.88638 R6 2.06851 -0.00074 0.00049 -0.00012 0.00037 2.06889 R7 2.06933 0.00110 0.00176 0.00022 0.00198 2.07131 R8 2.87567 0.00004 -0.00063 0.00085 0.00022 2.87590 R9 2.06987 0.00001 -0.00055 0.00032 -0.00023 2.06964 R10 2.06415 -0.00016 0.00042 -0.00060 -0.00018 2.06397 R11 2.85863 -0.00046 -0.00035 -0.00020 -0.00054 2.85809 R12 2.07010 0.00015 -0.00086 0.00019 -0.00068 2.06942 R13 2.07293 -0.00012 0.00021 -0.00027 -0.00007 2.07286 R14 2.89621 -0.00021 -0.00001 0.00019 0.00018 2.89639 R15 2.07127 0.00000 0.00088 -0.00032 0.00056 2.07183 R16 2.07202 -0.00019 -0.00065 0.00025 -0.00039 2.07163 R17 2.56145 0.00033 0.00032 -0.00013 0.00019 2.56164 R18 2.28983 0.00007 0.00071 -0.00012 0.00058 2.29041 R19 2.89167 -0.00044 -0.00041 -0.00070 -0.00111 2.89056 R20 2.78207 0.00033 0.00038 0.00062 0.00101 2.78307 R21 2.07104 -0.00007 -0.00118 0.00011 -0.00107 2.06996 R22 1.84490 -0.00041 0.00091 -0.00047 0.00044 1.84534 R23 2.56422 0.00058 -0.00033 0.00012 -0.00022 2.56401 R24 2.29024 -0.00016 0.00066 -0.00013 0.00053 2.29077 R25 1.92486 0.00010 0.00000 0.00009 0.00010 1.92495 R26 1.92783 0.00010 -0.00001 0.00001 -0.00000 1.92783 R27 1.84613 -0.00037 0.00119 -0.00050 0.00068 1.84681 A1 1.93752 0.00074 -0.00115 -0.00057 -0.00158 1.93594 A2 2.16070 -0.00010 0.00078 -0.00035 0.00057 2.16126 A3 2.18493 -0.00063 0.00001 0.00089 0.00103 2.18596 A4 2.02303 0.00035 0.00229 0.00070 0.00299 2.02601 A5 1.94549 -0.00031 0.00569 0.00048 0.00621 1.95171 A6 1.90819 0.00010 -0.00263 0.00081 -0.00169 1.90650 A7 1.89347 0.00017 -0.00275 0.00018 -0.00263 1.89084 A8 1.93929 0.00101 0.00732 -0.00046 0.00693 1.94622 A9 1.91936 -0.00068 -0.00064 -0.00014 -0.00082 1.91854 A10 1.85533 -0.00029 -0.00808 -0.00091 -0.00902 1.84631 A11 1.86495 -0.00012 -0.00075 0.00089 0.00013 1.86508 A12 1.90231 0.00013 -0.00053 0.00065 0.00012 1.90243 A13 1.91049 -0.00010 -0.00082 -0.00029 -0.00111 1.90938 A14 1.95493 -0.00012 0.00114 -0.00058 0.00056 1.95549 A15 1.95067 0.00025 -0.00032 0.00012 -0.00020 1.95047 A16 1.87998 -0.00004 0.00120 -0.00075 0.00045 1.88043 A17 1.95705 0.00042 -0.00059 0.00085 0.00028 1.95733 A18 1.94919 -0.00012 0.00276 -0.00096 0.00181 1.95100 A19 1.92536 -0.00049 -0.00452 0.00079 -0.00372 1.92164 A20 1.89971 -0.00014 0.00325 -0.00043 0.00282 1.90253 A21 1.88700 0.00019 -0.00072 0.00061 -0.00009 1.88691 A22 1.84091 0.00015 -0.00026 -0.00093 -0.00120 1.83971 A23 1.95480 0.00012 -0.00027 0.00080 0.00053 1.95534 A24 1.91343 -0.00004 0.00004 -0.00160 -0.00155 1.91188 A25 1.92017 -0.00001 -0.00017 0.00138 0.00121 1.92137 A26 1.90966 -0.00012 0.00041 -0.00109 -0.00068 1.90898 A27 1.90714 0.00003 -0.00094 0.00059 -0.00035 1.90679 A28 1.85599 0.00002 0.00100 -0.00014 0.00085 1.85684 A29 1.94478 -0.00002 0.00088 -0.00008 0.00083 1.94560 A30 2.19895 0.00021 -0.00062 0.00054 -0.00006 2.19889 A31 2.13940 -0.00020 -0.00038 -0.00046 -0.00080 2.13860 A32 1.92895 0.00019 0.00057 -0.00051 0.00008 1.92903 A33 1.92903 0.00038 -0.00158 0.00142 -0.00016 1.92887 A34 1.91976 -0.00009 0.00137 -0.00012 0.00125 1.92101 A35 1.93411 -0.00061 -0.00669 0.00018 -0.00651 1.92760 A36 1.88273 0.00014 0.00476 -0.00034 0.00442 1.88714 A37 1.86773 -0.00003 0.00177 -0.00067 0.00108 1.86881 A38 1.85133 -0.00012 0.00016 -0.00045 -0.00029 1.85104 A39 1.94724 -0.00058 0.00246 -0.00029 0.00219 1.94943 A40 2.19334 0.00069 -0.00338 0.00008 -0.00329 2.19005 A41 2.14075 -0.00015 0.00043 0.00020 0.00064 2.14139 A42 1.92293 -0.00011 0.00113 -0.00039 0.00074 1.92367 A43 1.90965 0.00034 -0.00008 -0.00020 -0.00029 1.90936 A44 1.86528 -0.00001 0.00139 -0.00040 0.00099 1.86627 A45 1.85558 -0.00008 0.00086 -0.00083 0.00003 1.85561 D1 3.12544 0.00178 0.02442 0.00215 0.02654 -3.13121 D2 -0.00694 0.00020 0.00538 0.00521 0.01062 0.00368 D3 -2.63147 -0.00175 -0.17629 -0.00798 -0.18426 -2.81573 D4 -0.48052 -0.00061 -0.16469 -0.00767 -0.17238 -0.65289 D5 1.53584 -0.00081 -0.17717 -0.00822 -0.18540 1.35044 D6 0.50075 -0.00014 -0.15698 -0.01110 -0.16806 0.33269 D7 2.65170 0.00099 -0.14538 -0.01080 -0.15618 2.49552 D8 -1.61512 0.00080 -0.15787 -0.01135 -0.16921 -1.78433 D9 3.07959 -0.00005 -0.04727 0.01848 -0.02879 3.05080 D10 0.96381 0.00009 -0.04788 0.01828 -0.02961 0.93420 D11 -1.08831 0.00012 -0.04857 0.01898 -0.02958 -1.11789 D12 -2.98978 0.00041 0.03728 0.00581 0.04305 -2.94673 D13 1.15582 0.00039 0.03141 0.00645 0.03783 1.19364 D14 -0.88554 0.00059 0.03292 0.00770 0.04057 -0.84497 D15 1.16027 -0.00020 0.03103 0.00475 0.03583 1.19610 D16 -0.97731 -0.00023 0.02516 0.00540 0.03060 -0.94671 D17 -3.01867 -0.00003 0.02667 0.00664 0.03334 -2.98533 D18 -0.88906 -0.00004 0.03699 0.00625 0.04325 -0.84581 D19 -3.02665 -0.00007 0.03112 0.00689 0.03802 -2.98862 D20 1.21519 0.00014 0.03263 0.00814 0.04076 1.25595 D21 3.13041 0.00008 -0.00001 0.01050 0.01049 3.14090 D22 -1.02951 -0.00002 0.00037 0.00854 0.00890 -1.02061 D23 1.00565 -0.00003 0.00150 0.00823 0.00973 1.01538 D24 -1.07073 0.00010 -0.00049 0.01153 0.01104 -1.05968 D25 1.05253 -0.00001 -0.00012 0.00957 0.00945 1.06199 D26 3.08770 -0.00002 0.00101 0.00926 0.01028 3.09798 D27 1.04082 0.00014 0.00165 0.01023 0.01188 1.05271 D28 -3.11910 0.00003 0.00202 0.00827 0.01029 -3.10881 D29 -1.08393 0.00002 0.00315 0.00797 0.01112 -1.07281 D30 -2.96252 -0.00014 0.03865 -0.00263 0.03603 -2.92649 D31 0.19050 0.00001 0.04171 -0.00261 0.03910 0.22960 D32 -0.79709 -0.00011 0.04417 -0.00359 0.04058 -0.75651 D33 2.35593 0.00003 0.04722 -0.00356 0.04366 2.39959 D34 1.19434 0.00008 0.04515 -0.00458 0.04057 1.23491 D35 -1.93583 0.00023 0.04821 -0.00456 0.04365 -1.89218 D36 3.07469 0.00017 0.01352 0.00389 0.01740 3.09210 D37 -1.06094 -0.00022 0.00435 0.00474 0.00909 -1.05185 D38 0.99765 -0.00007 0.00639 0.00470 0.01109 1.00875 D39 0.94927 0.00023 0.01335 0.00614 0.01949 0.96876 D40 3.09682 -0.00016 0.00419 0.00699 0.01118 3.10799 D41 -1.12777 -0.00001 0.00623 0.00695 0.01318 -1.11459 D42 -1.07628 0.00025 0.01247 0.00659 0.01905 -1.05723 D43 1.07127 -0.00013 0.00330 0.00744 0.01074 1.08200 D44 3.12986 0.00002 0.00534 0.00740 0.01274 -3.14058 D45 -3.11729 0.00006 0.00485 -0.00031 0.00454 -3.11275 D46 0.01334 -0.00008 0.00191 -0.00032 0.00159 0.01493 D47 -2.66383 -0.00018 0.06922 0.00580 0.07501 -2.58882 D48 0.54185 0.00033 0.07650 0.00604 0.08254 0.62439 D49 1.47476 -0.00037 0.07540 0.00423 0.07963 1.55439 D50 -1.60274 0.00013 0.08268 0.00447 0.08716 -1.51558 D51 -0.56446 -0.00009 0.07421 0.00514 0.07935 -0.48512 D52 2.64122 0.00042 0.08149 0.00538 0.08687 2.72809 D53 3.05054 -0.00003 -0.01050 0.00149 -0.00900 3.04153 D54 -1.18681 0.00010 -0.00820 0.00065 -0.00755 -1.19436 D55 -1.08810 0.00005 -0.01543 0.00195 -0.01348 -1.10158 D56 0.95773 0.00018 -0.01313 0.00111 -0.01202 0.94571 D57 0.96033 -0.00013 -0.01232 0.00124 -0.01108 0.94925 D58 3.00616 0.00000 -0.01002 0.00041 -0.00962 2.99654 D59 -3.07658 0.00042 0.00801 0.00024 0.00825 -3.06832 D60 0.00318 -0.00004 0.00079 0.00000 0.00080 0.00397 Item Value Threshold Converged? Maximum Force 0.001778 0.002500 YES RMS Force 0.000400 0.001667 YES Maximum Displacement 0.565363 0.010000 NO RMS Displacement 0.140619 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350042 0.000000 3 C 1.517116 2.363678 0.000000 4 O 1.212943 2.262128 2.428330 0.000000 5 C 2.373317 1.446623 3.710578 2.677311 0.000000 6 C 2.521420 3.684876 1.527407 2.844738 4.874199 7 C 3.642433 2.384513 4.726231 4.160693 1.521859 8 C 3.860191 4.880486 2.522330 4.302214 6.189178 9 C 4.891724 3.768498 6.129736 5.138651 2.532843 10 O 4.891835 6.004784 3.709350 5.117223 7.238016 11 O 4.317826 5.130022 2.846679 4.964136 6.518548 12 C 6.144743 4.899685 7.226508 6.542903 3.879206 13 N 5.236050 4.274971 6.555749 5.299637 2.970807 14 O 7.162796 5.992359 8.322229 7.427004 4.854082 15 O 6.474701 5.151352 7.372757 7.050235 4.391052 16 H 2.143499 2.481288 1.094808 3.214005 3.896232 17 H 2.132930 2.755657 1.096091 3.010667 4.084371 18 H 2.606579 2.079395 4.018832 2.570996 1.095205 19 H 2.685628 2.082125 4.073681 2.711768 1.092208 20 H 2.863879 3.962801 2.184869 3.050596 5.039259 21 H 2.685475 4.002661 2.165140 2.573822 4.997447 22 H 3.865564 2.610783 4.756932 4.515133 2.152751 23 H 3.922188 2.616564 4.803688 4.601019 2.159583 24 H 5.046325 4.082051 6.366227 5.118160 2.765732 25 H 5.684325 6.735745 4.389258 5.989737 8.026677 26 H 6.139590 5.227935 7.505152 6.094288 3.864987 27 H 5.526562 4.498354 6.720684 5.727658 3.397808 28 H 7.940891 6.715123 9.022559 8.285422 5.667349 6 7 8 9 10 6 C 0.000000 7 C 6.064892 0.000000 8 C 1.512437 7.245109 0.000000 9 C 7.381863 1.532705 8.644741 0.000000 10 O 2.371949 8.380916 1.355562 9.732388 0.000000 11 O 2.431211 7.395274 1.212032 8.858589 2.252487 12 C 8.581308 2.516537 9.741274 1.529620 10.890930 13 N 7.629643 2.469892 8.992018 1.472738 9.945866 14 O 9.652925 3.650697 10.842207 2.390617 11.993582 15 O 8.776696 2.900350 9.834157 2.441664 11.002654 16 H 2.181255 4.657900 2.863629 6.131949 4.019622 17 H 2.162276 4.952269 2.686268 6.373796 4.003469 18 H 5.079991 2.183236 6.403915 2.815562 7.440903 19 H 5.008708 2.177392 6.421266 2.806823 7.326834 20 H 1.095089 6.255186 2.136709 7.509958 2.521610 21 H 1.096911 6.323613 2.126540 7.525183 2.707830 22 H 6.199824 1.096367 7.239465 2.160145 8.466127 23 H 6.142933 1.096259 7.254327 2.158459 8.366599 24 H 7.567231 2.168199 8.852402 1.095377 9.937332 25 H 3.201795 9.100642 1.877064 10.495269 0.976511 26 H 8.545616 3.359122 9.933504 2.059977 10.867960 27 H 7.804016 2.736343 9.118195 2.051269 10.055522 28 H 10.396974 4.350014 11.534673 3.222541 12.711337 11 12 13 14 15 11 O 0.000000 12 C 9.822861 0.000000 13 N 9.373300 2.466247 0.000000 14 O 10.926915 1.356813 3.149064 0.000000 15 O 9.833869 1.212221 3.205913 2.255483 0.000000 16 H 3.018298 7.088514 6.532847 8.284166 7.060174 17 H 2.599883 7.373808 7.014613 8.408908 7.520467 18 H 6.740044 4.210670 3.371446 4.940710 4.930171 19 H 6.918057 4.232315 2.661267 5.189134 4.755824 20 H 3.192776 8.742099 7.553539 9.851466 8.913649 21 H 3.045842 8.816806 7.764035 9.785185 9.151831 22 H 7.221893 2.713306 3.412401 3.738656 2.992975 23 H 7.385771 2.752030 2.728115 4.064494 2.700523 24 H 9.077166 2.140581 2.077535 2.444837 3.250482 25 H 2.279033 11.596629 10.776290 12.711156 11.657075 26 H 10.333591 2.700752 1.018642 2.945518 3.566637 27 H 9.484153 2.620890 1.020165 3.498384 2.982358 28 H 11.557999 1.881807 3.924228 0.977290 2.287658 16 17 18 19 20 16 H 0.000000 17 H 1.747260 0.000000 18 H 4.456006 4.231062 0.000000 19 H 4.223300 4.674681 1.766744 0.000000 20 H 2.512833 3.080750 5.371090 4.944818 0.000000 21 H 3.080300 2.579632 4.977778 5.118395 1.743768 22 H 4.708393 4.739330 2.522773 3.074302 6.561548 23 H 4.489519 5.136679 3.084175 2.528998 6.221093 24 H 6.544277 6.517073 2.601438 3.129334 7.780585 25 H 4.613875 4.517179 8.231927 8.180961 3.442987 26 H 7.528118 7.942666 4.083715 3.543418 8.463928 27 H 6.535447 7.245758 4.039062 3.017732 7.643983 28 H 8.905527 9.080609 5.825933 6.019465 10.598618 21 22 23 24 25 21 H 0.000000 22 H 6.461386 0.000000 23 H 6.571650 1.755579 0.000000 24 H 7.560169 2.520700 3.067937 0.000000 25 H 3.553934 9.108545 9.062049 10.708428 0.000000 26 H 8.613412 4.191030 3.679278 2.334849 11.713753 27 H 8.066280 3.705028 2.571345 2.926915 10.867955 28 H 10.587706 4.346396 4.604689 3.397361 13.399797 26 27 28 26 H 0.000000 27 H 1.638161 0.000000 28 H 3.701802 4.088386 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374057 0.541907 -0.249902 2 8 0 0.221961 -0.122144 -0.016832 3 6 0 2.572351 -0.368800 -0.059256 4 8 0 1.426761 1.709270 -0.575045 5 6 0 -0.996186 0.640759 -0.180580 6 6 0 3.862837 0.424351 0.137033 7 6 0 -2.153336 -0.330780 0.001551 8 6 0 5.090484 -0.455441 0.057577 9 6 0 -3.513233 0.360179 -0.148255 10 8 0 6.196525 0.195356 0.494252 11 8 0 5.124390 -1.595392 -0.352769 12 6 0 -4.648295 -0.658211 -0.028875 13 7 0 -3.666603 1.422020 0.860671 14 8 0 -5.717776 -0.308409 -0.787026 15 8 0 -4.652582 -1.624439 0.703152 16 1 0 2.383104 -1.042343 0.782843 17 1 0 2.660166 -1.012519 -0.942052 18 1 0 -0.998100 1.100510 -1.174612 19 1 0 -1.022694 1.444880 0.558071 20 1 0 3.869253 0.960175 1.092058 21 1 0 3.949138 1.200550 -0.633215 22 1 0 -2.072939 -1.139062 -0.734816 23 1 0 -2.095395 -0.804545 0.988452 24 1 0 -3.585871 0.837730 -1.131373 25 1 0 6.938717 -0.429650 0.384288 26 1 0 -4.528540 1.940037 0.698331 27 1 0 -3.742987 1.000993 1.786758 28 1 0 -6.413931 -0.968617 -0.601043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0017155 0.1470411 0.1410240 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.4551826866 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807267038 A.U. after 13 cycles Convg = 0.5518D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000868078 RMS 0.000213346 Step number 24 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00049 0.00115 0.00180 0.00254 0.00338 Eigenvalues --- 0.00715 0.01355 0.01516 0.03020 0.03186 Eigenvalues --- 0.03728 0.03928 0.03981 0.04073 0.04198 Eigenvalues --- 0.04391 0.04602 0.04746 0.05026 0.05114 Eigenvalues --- 0.05296 0.05352 0.05455 0.05606 0.05914 Eigenvalues --- 0.06882 0.08232 0.09301 0.09788 0.11627 Eigenvalues --- 0.12178 0.13135 0.13480 0.13729 0.15917 Eigenvalues --- 0.15991 0.16085 0.16163 0.17337 0.19064 Eigenvalues --- 0.19480 0.21434 0.21991 0.22654 0.22962 Eigenvalues --- 0.23280 0.25035 0.25078 0.25401 0.26995 Eigenvalues --- 0.27336 0.27781 0.28822 0.29000 0.34022 Eigenvalues --- 0.34227 0.34340 0.34382 0.34395 0.34430 Eigenvalues --- 0.34456 0.34524 0.34629 0.34945 0.36235 Eigenvalues --- 0.37825 0.39177 0.43623 0.44061 0.47056 Eigenvalues --- 0.56267 0.72511 0.76828 0.84509 0.92259 Eigenvalues --- 0.93642 0.94344 1.037531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.604 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.33821 -0.18042 0.45890 -1.08393 1.13116 DIIS coeff's: -1.46276 0.95411 0.07439 -0.09464 -0.25608 DIIS coeff's: 0.12105 Cosine: 0.918 > 0.500 Length: 1.282 GDIIS step was calculated using 11 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.07180146 RMS(Int)= 0.00124875 Iteration 2 RMS(Cart)= 0.00270784 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00001496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001496 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55121 -0.00087 -0.00087 -0.00020 -0.00107 2.55014 R2 2.86693 -0.00033 0.00046 -0.00085 -0.00039 2.86655 R3 2.29213 0.00022 0.00043 -0.00019 0.00024 2.29237 R4 2.73372 0.00007 0.00012 0.00068 0.00081 2.73453 R5 2.88638 -0.00040 -0.00251 -0.00068 -0.00319 2.88319 R6 2.06889 -0.00029 0.00062 -0.00047 0.00015 2.06904 R7 2.07131 0.00050 0.00120 0.00064 0.00184 2.07315 R8 2.87590 -0.00001 -0.00064 0.00029 -0.00035 2.87555 R9 2.06964 0.00002 0.00025 0.00036 0.00061 2.07024 R10 2.06397 -0.00011 -0.00006 -0.00062 -0.00067 2.06330 R11 2.85809 -0.00036 -0.00041 -0.00048 -0.00088 2.85721 R12 2.06942 0.00012 -0.00070 0.00065 -0.00004 2.06938 R13 2.07286 0.00001 0.00012 -0.00023 -0.00011 2.07275 R14 2.89639 -0.00015 -0.00007 -0.00042 -0.00049 2.89590 R15 2.07183 0.00000 0.00055 -0.00026 0.00030 2.07213 R16 2.07163 -0.00009 -0.00047 0.00013 -0.00035 2.07128 R17 2.56164 0.00017 0.00068 0.00069 0.00137 2.56301 R18 2.29041 -0.00017 0.00055 -0.00041 0.00014 2.29055 R19 2.89056 -0.00030 -0.00072 -0.00017 -0.00090 2.88967 R20 2.78307 0.00006 0.00020 -0.00005 0.00015 2.78322 R21 2.06996 0.00002 -0.00080 0.00034 -0.00047 2.06950 R22 1.84534 -0.00060 0.00077 -0.00076 0.00000 1.84534 R23 2.56401 0.00034 0.00062 0.00087 0.00149 2.56550 R24 2.29077 -0.00029 0.00052 -0.00044 0.00008 2.29084 R25 1.92495 0.00006 -0.00020 0.00025 0.00005 1.92500 R26 1.92783 0.00005 -0.00018 0.00015 -0.00004 1.92779 R27 1.84681 -0.00058 0.00094 -0.00078 0.00016 1.84697 A1 1.93594 -0.00012 -0.00101 -0.00219 -0.00318 1.93275 A2 2.16126 0.00008 0.00015 -0.00048 -0.00031 2.16095 A3 2.18596 0.00003 0.00056 0.00263 0.00320 2.18917 A4 2.02601 -0.00015 0.00022 -0.00124 -0.00103 2.02498 A5 1.95171 -0.00011 0.00401 0.00019 0.00418 1.95589 A6 1.90650 -0.00007 -0.00173 -0.00004 -0.00174 1.90476 A7 1.89084 0.00012 -0.00197 0.00087 -0.00120 1.88965 A8 1.94622 0.00045 0.00435 0.00045 0.00484 1.95106 A9 1.91854 -0.00023 0.00161 -0.00026 0.00129 1.91983 A10 1.84631 -0.00016 -0.00699 -0.00126 -0.00826 1.83804 A11 1.86508 -0.00034 -0.00126 -0.00119 -0.00246 1.86262 A12 1.90243 0.00019 -0.00063 0.00098 0.00033 1.90276 A13 1.90938 0.00007 0.00087 0.00056 0.00143 1.91081 A14 1.95549 -0.00004 -0.00028 -0.00111 -0.00140 1.95409 A15 1.95047 0.00021 0.00132 0.00164 0.00296 1.95343 A16 1.88043 -0.00007 -0.00000 -0.00082 -0.00082 1.87962 A17 1.95733 0.00034 -0.00076 0.00213 0.00137 1.95870 A18 1.95100 -0.00008 0.00118 -0.00137 -0.00019 1.95081 A19 1.92164 -0.00020 -0.00200 0.00131 -0.00069 1.92095 A20 1.90253 -0.00015 0.00210 -0.00176 0.00035 1.90288 A21 1.88691 0.00003 0.00004 0.00091 0.00096 1.88787 A22 1.83971 0.00006 -0.00057 -0.00139 -0.00196 1.83775 A23 1.95534 0.00016 -0.00021 0.00118 0.00097 1.95631 A24 1.91188 -0.00007 -0.00035 -0.00145 -0.00180 1.91008 A25 1.92137 -0.00002 0.00011 0.00111 0.00122 1.92260 A26 1.90898 -0.00007 -0.00034 -0.00080 -0.00114 1.90784 A27 1.90679 -0.00003 -0.00031 0.00028 -0.00003 1.90676 A28 1.85684 0.00002 0.00116 -0.00042 0.00075 1.85759 A29 1.94560 -0.00008 0.00057 -0.00089 -0.00030 1.94531 A30 2.19889 0.00025 -0.00047 0.00119 0.00074 2.19964 A31 2.13860 -0.00017 -0.00023 -0.00027 -0.00048 2.13812 A32 1.92903 -0.00002 0.00052 -0.00149 -0.00097 1.92806 A33 1.92887 0.00015 -0.00009 0.00051 0.00042 1.92929 A34 1.92101 -0.00001 0.00023 0.00055 0.00077 1.92178 A35 1.92760 -0.00021 -0.00474 0.00038 -0.00437 1.92324 A36 1.88714 0.00007 0.00327 -0.00032 0.00296 1.89010 A37 1.86881 0.00001 0.00090 0.00042 0.00132 1.87012 A38 1.85104 -0.00011 -0.00009 -0.00032 -0.00040 1.85063 A39 1.94943 -0.00019 0.00170 -0.00086 0.00083 1.95027 A40 2.19005 0.00042 -0.00241 0.00138 -0.00102 2.18903 A41 2.14139 -0.00025 0.00034 -0.00055 -0.00020 2.14119 A42 1.92367 -0.00004 0.00005 0.00014 0.00020 1.92386 A43 1.90936 0.00014 0.00030 0.00021 0.00050 1.90986 A44 1.86627 -0.00001 0.00097 -0.00032 0.00064 1.86691 A45 1.85561 -0.00011 0.00014 -0.00036 -0.00022 1.85539 D1 -3.13121 0.00079 0.01549 0.00588 0.02135 -3.10986 D2 0.00368 0.00007 0.00255 0.00009 0.00266 0.00634 D3 -2.81573 -0.00070 -0.12711 0.00093 -0.12617 -2.94190 D4 -0.65289 -0.00026 -0.11990 0.00160 -0.11832 -0.77121 D5 1.35044 -0.00043 -0.13017 0.00056 -0.12962 1.22082 D6 0.33269 0.00004 -0.11396 0.00684 -0.10710 0.22559 D7 2.49552 0.00048 -0.10674 0.00750 -0.09925 2.39627 D8 -1.78433 0.00031 -0.11702 0.00646 -0.11055 -1.89488 D9 3.05080 0.00003 0.01136 0.03051 0.04188 3.09268 D10 0.93420 0.00018 0.01282 0.03199 0.04481 0.97902 D11 -1.11789 0.00012 0.01269 0.03209 0.04479 -1.07311 D12 -2.94673 0.00008 0.01428 0.00586 0.02011 -2.92662 D13 1.19364 0.00009 0.01121 0.00760 0.01878 1.21243 D14 -0.84497 0.00020 0.01247 0.00933 0.02176 -0.82321 D15 1.19610 -0.00007 0.01030 0.00546 0.01576 1.21186 D16 -0.94671 -0.00006 0.00723 0.00720 0.01443 -0.93228 D17 -2.98533 0.00004 0.00849 0.00892 0.01741 -2.96791 D18 -0.84581 -0.00000 0.01529 0.00691 0.02223 -0.82358 D19 -2.98862 0.00001 0.01222 0.00865 0.02090 -2.96773 D20 1.25595 0.00012 0.01348 0.01037 0.02388 1.27982 D21 3.14090 0.00002 0.01504 -0.00658 0.00845 -3.13384 D22 -1.02061 -0.00001 0.01423 -0.00781 0.00641 -1.01420 D23 1.01538 -0.00003 0.01550 -0.00852 0.00697 1.02235 D24 -1.05968 0.00001 0.01327 -0.00678 0.00649 -1.05319 D25 1.06199 -0.00002 0.01246 -0.00801 0.00446 1.06644 D26 3.09798 -0.00004 0.01373 -0.00872 0.00502 3.10300 D27 1.05271 0.00004 0.01401 -0.00746 0.00655 1.05925 D28 -3.10881 0.00001 0.01320 -0.00869 0.00451 -3.10430 D29 -1.07281 -0.00002 0.01447 -0.00940 0.00507 -1.06775 D30 -2.92649 -0.00009 0.01420 -0.00746 0.00674 -2.91975 D31 0.22960 0.00003 0.01917 -0.01026 0.00892 0.23852 D32 -0.75651 -0.00007 0.01673 -0.00902 0.00771 -0.74880 D33 2.39959 0.00005 0.02170 -0.01181 0.00989 2.40947 D34 1.23491 -0.00006 0.01715 -0.01107 0.00608 1.24099 D35 -1.89218 0.00006 0.02212 -0.01386 0.00826 -1.88392 D36 3.09210 0.00005 0.01004 -0.00192 0.00812 3.10022 D37 -1.05185 -0.00012 0.00433 -0.00211 0.00222 -1.04964 D38 1.00875 -0.00002 0.00551 -0.00094 0.00457 1.01332 D39 0.96876 0.00008 0.01086 -0.00032 0.01054 0.97930 D40 3.10799 -0.00010 0.00514 -0.00051 0.00463 3.11263 D41 -1.11459 0.00001 0.00632 0.00066 0.00699 -1.10760 D42 -1.05723 0.00011 0.00983 0.00047 0.01030 -1.04694 D43 1.08200 -0.00007 0.00411 0.00028 0.00439 1.08639 D44 -3.14058 0.00004 0.00530 0.00145 0.00675 -3.13384 D45 -3.11275 0.00005 0.00326 -0.00223 0.00103 -3.11172 D46 0.01493 -0.00006 -0.00152 0.00047 -0.00105 0.01388 D47 -2.58882 -0.00007 0.04782 -0.00079 0.04703 -2.54179 D48 0.62439 0.00018 0.05313 -0.00023 0.05290 0.67729 D49 1.55439 -0.00011 0.05081 -0.00068 0.05013 1.60452 D50 -1.51558 0.00014 0.05613 -0.00013 0.05600 -1.45959 D51 -0.48512 -0.00005 0.05046 -0.00121 0.04925 -0.43586 D52 2.72809 0.00021 0.05577 -0.00066 0.05512 2.78322 D53 3.04153 0.00005 -0.00966 0.00674 -0.00293 3.03861 D54 -1.19436 0.00010 -0.00829 0.00655 -0.00173 -1.19609 D55 -1.10158 -0.00001 -0.01230 0.00546 -0.00684 -1.10842 D56 0.94571 0.00004 -0.01092 0.00528 -0.00564 0.94007 D57 0.94925 -0.00003 -0.01043 0.00553 -0.00490 0.94435 D58 2.99654 0.00001 -0.00905 0.00534 -0.00371 2.99284 D59 -3.06832 0.00017 0.00595 -0.00019 0.00576 -3.06257 D60 0.00397 -0.00004 0.00066 -0.00063 0.00003 0.00400 Item Value Threshold Converged? Maximum Force 0.000868 0.002500 YES RMS Force 0.000213 0.001667 YES Maximum Displacement 0.310331 0.010000 NO RMS Displacement 0.071802 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349475 0.000000 3 C 1.516911 2.360474 0.000000 4 O 1.213068 2.261543 2.430231 0.000000 5 C 2.372449 1.447050 3.707943 2.675449 0.000000 6 C 2.523409 3.699219 1.525718 2.837998 4.889309 7 C 3.641385 2.382529 4.721203 4.160494 1.521674 8 C 3.859430 4.880395 2.521701 4.301490 6.189095 9 C 4.891819 3.767500 6.125814 5.139997 2.533302 10 O 4.893634 6.020973 3.708059 5.110186 7.256773 11 O 4.314968 5.108815 2.848953 4.971962 6.494955 12 C 6.143755 4.896104 7.219537 6.544964 3.878572 13 N 5.227796 4.278148 6.555237 5.279497 2.970786 14 O 7.153951 5.974697 8.298765 7.430622 4.846475 15 O 6.482827 5.163211 7.382891 7.052799 4.398367 16 H 2.142109 2.516004 1.094890 3.193919 3.924609 17 H 2.132581 2.691803 1.097063 3.048342 4.029556 18 H 2.623641 2.080245 4.020650 2.603236 1.095525 19 H 2.667185 2.083253 4.068438 2.675289 1.091851 20 H 2.875114 4.024767 2.183225 3.023277 5.106437 21 H 2.679206 3.987650 2.163109 2.576350 4.980830 22 H 3.871760 2.603689 4.748428 4.531372 2.151394 23 H 3.913136 2.618177 4.800045 4.584416 2.160168 24 H 5.056061 4.081362 6.364066 5.138706 2.769052 25 H 5.684753 6.743409 4.388448 5.986102 8.035649 26 H 6.132436 5.230051 7.504040 6.077024 3.864401 27 H 5.513590 4.503996 6.721731 5.696117 3.398373 28 H 7.934527 6.701147 9.002778 8.289707 5.662049 6 7 8 9 10 6 C 0.000000 7 C 6.079214 0.000000 8 C 1.511969 7.241056 0.000000 9 C 7.398345 1.532446 8.641792 0.000000 10 O 2.371898 8.399815 1.356286 9.754713 0.000000 11 O 2.431302 7.361258 1.212108 8.823298 2.252902 12 C 8.594134 2.515091 9.732534 1.529146 10.908884 13 N 7.667986 2.470097 9.019564 1.472818 10.006938 14 O 9.644465 3.637942 10.803515 2.391522 11.981779 15 O 8.809942 2.913198 9.853243 2.440630 11.048577 16 H 2.183268 4.694584 2.874529 6.166130 4.025978 17 H 2.162455 4.878066 2.678679 6.304585 3.998913 18 H 5.077091 2.182323 6.381502 2.812314 7.428530 19 H 5.041624 2.179052 6.445807 2.812840 7.377353 20 H 1.095066 6.330872 2.136538 7.590936 2.518828 21 H 1.096852 6.301701 2.126797 7.504144 2.711158 22 H 6.192952 1.096525 7.207192 2.159201 8.450530 23 H 6.175592 1.096075 7.274760 2.158072 8.416949 24 H 7.571742 2.168349 8.832270 1.095131 9.936150 25 H 3.201501 9.107356 1.877419 10.504179 0.976513 26 H 8.580878 3.359187 9.957023 2.060200 10.925164 27 H 7.855857 2.737852 9.164311 2.051671 10.141333 28 H 10.392815 4.341130 11.500896 3.222897 12.705055 11 12 13 14 15 11 O 0.000000 12 C 9.778597 0.000000 13 N 9.367452 2.462176 0.000000 14 O 10.847083 1.357604 3.173685 0.000000 15 O 9.821493 1.212261 3.176794 2.256098 0.000000 16 H 3.038943 7.123813 6.559203 8.305956 7.111629 17 H 2.587217 7.294456 6.955449 8.308395 7.460577 18 H 6.699606 4.210070 3.365410 4.927114 4.942786 19 H 6.917255 4.234397 2.667568 5.198271 4.751127 20 H 3.195084 8.822816 7.657599 9.917154 9.010073 21 H 3.043922 8.790680 7.769539 9.735196 9.147374 22 H 7.160391 2.715508 3.412207 3.710951 3.030418 23 H 7.373332 2.745529 2.730294 4.055054 2.699204 24 H 9.026994 2.142182 2.078398 2.436925 3.257950 25 H 2.278933 11.599684 10.826858 12.679697 11.691799 26 H 10.323189 2.699177 1.018668 2.983229 3.535362 27 H 9.494682 2.613841 1.020145 3.525126 2.939356 28 H 11.482566 1.882402 3.938703 0.977374 2.288077 16 17 18 19 20 16 H 0.000000 17 H 1.742621 0.000000 18 H 4.488825 4.192945 0.000000 19 H 4.234390 4.626869 1.766187 0.000000 20 H 2.510584 3.079743 5.412463 5.030756 0.000000 21 H 3.080120 2.588503 4.940266 5.126389 1.742399 22 H 4.751796 4.656432 2.521745 3.074419 6.613996 23 H 4.524503 5.058793 3.084182 2.530244 6.318953 24 H 6.580685 6.455905 2.600875 3.139933 7.845553 25 H 4.623692 4.510083 8.209178 8.223361 3.441124 26 H 7.553944 7.884404 4.076132 3.549822 8.565143 27 H 6.561344 7.184262 4.034464 3.022097 7.765009 28 H 8.931853 8.982177 5.817083 6.026249 10.668958 21 22 23 24 25 21 H 0.000000 22 H 6.415278 0.000000 23 H 6.570367 1.756049 0.000000 24 H 7.525765 2.517459 3.067731 0.000000 25 H 3.556073 9.078436 9.101957 10.692107 0.000000 26 H 8.615033 4.190391 3.681521 2.334453 11.759903 27 H 8.086443 3.707299 2.575199 2.927505 10.944879 28 H 10.541761 4.328535 4.595787 3.392771 13.373910 26 27 28 26 H 0.000000 27 H 1.638554 0.000000 28 H 3.725414 4.104151 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374650 0.564195 -0.160456 2 8 0 0.220675 -0.109272 0.028926 3 6 0 2.568957 -0.348389 0.044091 4 8 0 1.429440 1.733454 -0.478838 5 6 0 -0.996334 0.645600 -0.178468 6 6 0 3.879399 0.429789 0.114791 7 6 0 -2.152119 -0.324213 0.019308 8 6 0 5.087379 -0.474426 0.018722 9 6 0 -3.512475 0.351291 -0.184447 10 8 0 6.225696 0.180707 0.357168 11 8 0 5.083015 -1.635445 -0.329446 12 6 0 -4.643094 -0.667382 -0.035133 13 7 0 -3.691127 1.453514 0.775959 14 8 0 -5.679333 -0.394345 -0.868647 15 8 0 -4.675721 -1.566849 0.776945 16 1 0 2.407635 -0.954999 0.941188 17 1 0 2.601667 -1.063543 -0.787192 18 1 0 -0.985655 1.069732 -1.188504 19 1 0 -1.035046 1.475773 0.529666 20 1 0 3.950114 1.023773 1.032043 21 1 0 3.930145 1.156540 -0.705175 22 1 0 -2.052661 -1.158931 -0.684766 23 1 0 -2.111892 -0.759820 1.024301 24 1 0 -3.570901 0.785028 -1.188325 25 1 0 6.951474 -0.462321 0.241669 26 1 0 -4.551335 1.960506 0.574250 27 1 0 -3.784453 1.071563 1.717287 28 1 0 -6.379550 -1.042697 -0.657463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952422 0.1471978 0.1409403 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.4981980844 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807329184 A.U. after 13 cycles Convg = 0.3001D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000600836 RMS 0.000137359 Step number 25 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.21D-01 RLast= 3.28D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00066 0.00120 0.00173 0.00246 0.00339 Eigenvalues --- 0.00722 0.01299 0.01517 0.02893 0.03444 Eigenvalues --- 0.03726 0.03931 0.03985 0.04063 0.04209 Eigenvalues --- 0.04415 0.04599 0.04743 0.05036 0.05084 Eigenvalues --- 0.05297 0.05345 0.05446 0.05668 0.05945 Eigenvalues --- 0.06889 0.08240 0.09386 0.09816 0.11622 Eigenvalues --- 0.12178 0.13240 0.13548 0.13751 0.15785 Eigenvalues --- 0.15994 0.16042 0.16141 0.17314 0.19082 Eigenvalues --- 0.19460 0.21122 0.22053 0.22617 0.22839 Eigenvalues --- 0.23427 0.25054 0.25076 0.25396 0.26997 Eigenvalues --- 0.27358 0.27790 0.28867 0.29069 0.33820 Eigenvalues --- 0.34222 0.34346 0.34382 0.34411 0.34432 Eigenvalues --- 0.34475 0.34539 0.34618 0.34927 0.35934 Eigenvalues --- 0.37828 0.39098 0.43699 0.44063 0.47384 Eigenvalues --- 0.55981 0.72028 0.76828 0.84268 0.92278 Eigenvalues --- 0.93624 0.94353 1.043321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.86305 0.46170 -0.26676 -0.06102 0.51388 DIIS coeff's: -0.69399 0.29017 -0.11239 -0.06041 -0.06090 DIIS coeff's: 0.14424 -0.01758 Cosine: 0.682 > 0.500 Length: 1.691 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03339227 RMS(Int)= 0.00024371 Iteration 2 RMS(Cart)= 0.00077810 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55014 -0.00024 -0.00007 -0.00032 -0.00039 2.54975 R2 2.86655 -0.00042 -0.00084 -0.00057 -0.00141 2.86513 R3 2.29237 -0.00010 0.00006 -0.00007 -0.00001 2.29236 R4 2.73453 -0.00013 -0.00151 0.00030 -0.00121 2.73332 R5 2.88319 0.00023 0.00128 0.00003 0.00131 2.88450 R6 2.06904 0.00013 0.00006 0.00034 0.00040 2.06944 R7 2.07315 -0.00020 -0.00074 -0.00028 -0.00102 2.07213 R8 2.87555 0.00011 0.00017 0.00023 0.00040 2.87595 R9 2.07024 -0.00004 0.00017 0.00001 0.00018 2.07042 R10 2.06330 -0.00002 0.00009 -0.00012 -0.00002 2.06328 R11 2.85721 -0.00017 -0.00052 -0.00019 -0.00070 2.85651 R12 2.06938 0.00007 0.00013 0.00016 0.00029 2.06967 R13 2.07275 0.00006 -0.00013 0.00027 0.00013 2.07288 R14 2.89590 0.00010 0.00036 0.00001 0.00037 2.89627 R15 2.07213 0.00001 -0.00011 0.00013 0.00002 2.07215 R16 2.07128 -0.00001 0.00013 -0.00010 0.00003 2.07131 R17 2.56301 -0.00035 -0.00047 0.00002 -0.00045 2.56256 R18 2.29055 -0.00031 -0.00018 -0.00008 -0.00026 2.29029 R19 2.88967 -0.00011 -0.00080 0.00009 -0.00070 2.88896 R20 2.78322 -0.00002 0.00009 -0.00015 -0.00006 2.78316 R21 2.06950 0.00001 0.00015 -0.00007 0.00008 2.06958 R22 1.84534 -0.00060 -0.00098 -0.00018 -0.00116 1.84418 R23 2.56550 -0.00031 -0.00022 0.00008 -0.00014 2.56536 R24 2.29084 -0.00031 -0.00026 -0.00004 -0.00030 2.29055 R25 1.92500 0.00003 -0.00002 0.00010 0.00007 1.92508 R26 1.92779 0.00002 -0.00002 0.00007 0.00005 1.92785 R27 1.84697 -0.00060 -0.00103 -0.00016 -0.00119 1.84578 A1 1.93275 0.00017 0.00135 0.00052 0.00184 1.93459 A2 2.16095 0.00019 -0.00054 0.00064 0.00006 2.16102 A3 2.18917 -0.00034 -0.00053 -0.00113 -0.00170 2.18747 A4 2.02498 -0.00002 -0.00207 0.00050 -0.00156 2.02342 A5 1.95589 -0.00004 -0.00216 0.00023 -0.00194 1.95395 A6 1.90476 0.00002 0.00015 -0.00099 -0.00089 1.90387 A7 1.88965 -0.00000 0.00240 0.00001 0.00250 1.89214 A8 1.95106 -0.00012 -0.00284 -0.00004 -0.00293 1.94813 A9 1.91983 0.00006 0.00099 0.00042 0.00145 1.92128 A10 1.83804 0.00008 0.00182 0.00037 0.00222 1.84027 A11 1.86262 0.00013 0.00034 -0.00016 0.00017 1.86279 A12 1.90276 -0.00014 0.00002 -0.00070 -0.00068 1.90208 A13 1.91081 0.00003 0.00126 0.00041 0.00166 1.91247 A14 1.95409 -0.00000 -0.00045 -0.00019 -0.00064 1.95345 A15 1.95343 -0.00005 -0.00068 0.00082 0.00013 1.95356 A16 1.87962 0.00003 -0.00039 -0.00019 -0.00059 1.87903 A17 1.95870 0.00013 -0.00040 0.00072 0.00031 1.95901 A18 1.95081 0.00007 -0.00070 0.00077 0.00007 1.95088 A19 1.92095 -0.00005 0.00191 -0.00090 0.00101 1.92196 A20 1.90288 -0.00012 -0.00024 -0.00050 -0.00075 1.90213 A21 1.88787 -0.00005 0.00039 -0.00055 -0.00018 1.88769 A22 1.83775 0.00001 -0.00093 0.00040 -0.00053 1.83722 A23 1.95631 0.00013 0.00011 0.00044 0.00055 1.95686 A24 1.91008 -0.00001 0.00089 -0.00034 0.00055 1.91063 A25 1.92260 -0.00008 -0.00088 -0.00009 -0.00096 1.92163 A26 1.90784 -0.00005 0.00027 0.00009 0.00035 1.90819 A27 1.90676 -0.00002 0.00001 -0.00009 -0.00008 1.90667 A28 1.85759 0.00002 -0.00041 -0.00003 -0.00044 1.85714 A29 1.94531 0.00000 0.00017 -0.00024 -0.00008 1.94523 A30 2.19964 0.00017 0.00024 0.00028 0.00051 2.20015 A31 2.13812 -0.00017 -0.00038 -0.00005 -0.00044 2.13768 A32 1.92806 -0.00004 0.00015 -0.00021 -0.00006 1.92800 A33 1.92929 -0.00009 -0.00016 -0.00048 -0.00064 1.92865 A34 1.92178 0.00005 -0.00002 0.00007 0.00005 1.92183 A35 1.92324 0.00013 0.00100 0.00014 0.00114 1.92438 A36 1.89010 -0.00005 -0.00074 0.00008 -0.00066 1.88944 A37 1.87012 0.00000 -0.00025 0.00043 0.00018 1.87030 A38 1.85063 -0.00010 -0.00024 -0.00020 -0.00044 1.85019 A39 1.95027 0.00016 -0.00011 0.00043 0.00032 1.95059 A40 2.18903 0.00003 0.00071 -0.00021 0.00049 2.18952 A41 2.14119 -0.00019 -0.00055 -0.00022 -0.00078 2.14041 A42 1.92386 0.00010 -0.00013 0.00068 0.00055 1.92442 A43 1.90986 -0.00009 -0.00021 -0.00034 -0.00055 1.90931 A44 1.86691 -0.00001 -0.00011 -0.00003 -0.00014 1.86677 A45 1.85539 -0.00011 -0.00043 -0.00016 -0.00060 1.85479 D1 -3.10986 -0.00022 -0.01501 0.00102 -0.01397 -3.12383 D2 0.00634 0.00013 -0.00570 0.00228 -0.00345 0.00289 D3 -2.94190 0.00030 0.01792 -0.00044 0.01747 -2.92443 D4 -0.77121 0.00014 0.01273 -0.00105 0.01172 -0.75950 D5 1.22082 0.00025 0.01631 -0.00112 0.01519 1.23602 D6 0.22559 -0.00007 0.00851 -0.00176 0.00673 0.23231 D7 2.39627 -0.00024 0.00332 -0.00237 0.00097 2.39724 D8 -1.89488 -0.00012 0.00691 -0.00244 0.00445 -1.89042 D9 3.09268 0.00001 0.02899 0.00261 0.03160 3.12428 D10 0.97902 0.00001 0.02932 0.00332 0.03265 1.01166 D11 -1.07311 0.00004 0.02908 0.00372 0.03280 -1.04031 D12 -2.92662 -0.00003 -0.01907 0.00462 -0.01442 -2.94103 D13 1.21243 -0.00001 -0.01792 0.00417 -0.01372 1.19871 D14 -0.82321 -0.00004 -0.01756 0.00378 -0.01374 -0.83695 D15 1.21186 0.00006 -0.01543 0.00577 -0.00967 1.20219 D16 -0.93228 0.00008 -0.01428 0.00532 -0.00897 -0.94125 D17 -2.96791 0.00005 -0.01392 0.00493 -0.00899 -2.97691 D18 -0.82358 -0.00001 -0.01660 0.00507 -0.01155 -0.83513 D19 -2.96773 0.00000 -0.01545 0.00462 -0.01085 -2.97857 D20 1.27982 -0.00002 -0.01509 0.00423 -0.01087 1.26895 D21 -3.13384 0.00006 0.00007 -0.00188 -0.00182 -3.13565 D22 -1.01420 0.00008 0.00108 -0.00172 -0.00063 -1.01483 D23 1.02235 0.00005 0.00060 -0.00201 -0.00141 1.02094 D24 -1.05319 -0.00003 0.00004 -0.00295 -0.00291 -1.05610 D25 1.06644 -0.00001 0.00106 -0.00278 -0.00172 1.06472 D26 3.10300 -0.00004 0.00057 -0.00307 -0.00250 3.10050 D27 1.05925 -0.00003 -0.00128 -0.00275 -0.00403 1.05522 D28 -3.10430 -0.00001 -0.00026 -0.00258 -0.00284 -3.10714 D29 -1.06775 -0.00004 -0.00074 -0.00287 -0.00362 -1.07137 D30 -2.91975 -0.00008 -0.00853 -0.00281 -0.01134 -2.93110 D31 0.23852 -0.00004 -0.00881 -0.00227 -0.01108 0.22744 D32 -0.74880 0.00001 -0.00990 -0.00169 -0.01159 -0.76039 D33 2.40947 0.00005 -0.01018 -0.00114 -0.01132 2.39815 D34 1.24099 -0.00007 -0.01092 -0.00177 -0.01269 1.22830 D35 -1.88392 -0.00003 -0.01120 -0.00122 -0.01242 -1.89634 D36 3.10022 -0.00002 -0.00065 0.00073 0.00009 3.10031 D37 -1.04964 0.00006 0.00062 0.00044 0.00106 -1.04858 D38 1.01332 0.00004 0.00019 0.00072 0.00091 1.01423 D39 0.97930 -0.00006 -0.00202 0.00081 -0.00121 0.97809 D40 3.11263 0.00002 -0.00076 0.00052 -0.00024 3.11239 D41 -1.10760 -0.00000 -0.00118 0.00079 -0.00038 -1.10799 D42 -1.04694 -0.00005 -0.00168 0.00085 -0.00083 -1.04776 D43 1.08639 0.00003 -0.00042 0.00056 0.00014 1.08654 D44 -3.13384 0.00001 -0.00084 0.00084 -0.00000 -3.13384 D45 -3.11172 0.00003 -0.00045 0.00041 -0.00004 -3.11175 D46 0.01388 -0.00000 -0.00017 -0.00011 -0.00028 0.01360 D47 -2.54179 0.00004 -0.00808 0.00534 -0.00273 -2.54452 D48 0.67729 0.00002 -0.00853 0.00531 -0.00322 0.67408 D49 1.60452 0.00010 -0.00865 0.00599 -0.00265 1.60186 D50 -1.45959 0.00008 -0.00910 0.00596 -0.00314 -1.46273 D51 -0.43586 0.00005 -0.00848 0.00535 -0.00313 -0.43899 D52 2.78322 0.00003 -0.00893 0.00532 -0.00361 2.77960 D53 3.03861 0.00004 0.00158 0.00143 0.00301 3.04162 D54 -1.19609 0.00002 0.00123 0.00160 0.00284 -1.19326 D55 -1.10842 0.00001 0.00233 0.00094 0.00327 -1.10515 D56 0.94007 -0.00000 0.00199 0.00111 0.00310 0.94317 D57 0.94435 0.00002 0.00184 0.00137 0.00321 0.94756 D58 2.99284 0.00001 0.00150 0.00153 0.00304 2.99587 D59 -3.06257 -0.00005 -0.00080 -0.00029 -0.00108 -3.06365 D60 0.00400 -0.00001 -0.00027 -0.00026 -0.00054 0.00346 Item Value Threshold Converged? Maximum Force 0.000601 0.002500 YES RMS Force 0.000137 0.001667 YES Maximum Displacement 0.126270 0.010000 NO RMS Displacement 0.033391 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349268 0.000000 3 C 1.516164 2.361165 0.000000 4 O 1.213065 2.261394 2.428496 0.000000 5 C 2.370569 1.446410 3.707060 2.673049 0.000000 6 C 2.521716 3.697276 1.526410 2.834032 4.883662 7 C 3.640953 2.382347 4.723270 4.159437 1.521886 8 C 3.859469 4.881481 2.522232 4.300074 6.188432 9 C 4.891395 3.767641 6.127583 5.138743 2.534106 10 O 4.891588 6.019470 3.709527 5.104200 7.250392 11 O 4.317957 5.114303 2.848585 4.975679 6.502573 12 C 6.143665 4.895749 7.222602 6.544393 3.878818 13 N 5.216340 4.276534 6.544083 5.260623 2.970359 14 O 7.159001 5.975873 8.307903 7.437494 4.847744 15 O 6.478623 5.161666 7.381239 7.046475 4.398029 16 H 2.140956 2.512195 1.095100 3.192417 3.917915 17 H 2.133376 2.701502 1.096523 3.046818 4.041027 18 H 2.633953 2.079270 4.029902 2.623182 1.095619 19 H 2.653045 2.083872 4.055952 2.649740 1.091839 20 H 2.866999 4.012572 2.184004 3.010637 5.084806 21 H 2.683634 3.993289 2.164505 2.579826 4.985586 22 H 3.881411 2.604481 4.762459 4.544850 2.151989 23 H 3.903349 2.616707 4.791846 4.569986 2.159667 24 H 5.063017 4.082456 6.373609 5.149532 2.770415 25 H 5.682988 6.742841 4.388846 5.981325 8.031729 26 H 6.124053 5.229701 7.495599 6.062449 3.865464 27 H 5.493520 4.498957 6.700968 5.665584 3.395174 28 H 7.937460 6.700702 9.009967 8.294152 5.661971 6 7 8 9 10 6 C 0.000000 7 C 6.074632 0.000000 8 C 1.511597 7.244278 0.000000 9 C 7.392580 1.532641 8.644666 0.000000 10 O 2.371329 8.395165 1.356049 9.747771 0.000000 11 O 2.431154 7.376756 1.211969 8.840558 2.252304 12 C 8.589306 2.514889 9.738132 1.528773 10.903748 13 N 7.640316 2.469684 8.997553 1.472784 9.971618 14 O 9.649550 3.638687 10.821134 2.391405 11.989220 15 O 8.796871 2.912288 9.849516 2.440460 11.033218 16 H 2.181954 4.682864 2.868437 6.154386 4.025585 17 H 2.163713 4.904001 2.685204 6.330333 4.003096 18 H 5.091470 2.182126 6.400753 2.814001 7.444559 19 H 5.014933 2.179322 6.422908 2.812053 7.346042 20 H 1.095221 6.302643 2.135779 7.558712 2.521722 21 H 1.096922 6.311584 2.126391 7.514185 2.704679 22 H 6.207581 1.096536 7.232261 2.159638 8.469773 23 H 6.153416 1.096091 7.258789 2.158193 8.391271 24 H 7.580573 2.168585 8.850975 1.095173 9.947203 25 H 3.200207 9.106937 1.876473 10.502363 0.975899 26 H 8.556777 3.359333 9.938854 2.060577 10.892963 27 H 7.812461 2.735558 9.125186 2.051282 10.086579 28 H 10.395035 4.340451 11.516137 3.221885 12.709559 11 12 13 14 15 11 O 0.000000 12 C 9.800883 0.000000 13 N 9.360871 2.462822 0.000000 14 O 10.882176 1.357532 3.173120 0.000000 15 O 9.834891 1.212104 3.179138 2.255423 0.000000 16 H 3.025852 7.109141 6.541359 8.295772 7.091568 17 H 2.598400 7.327390 6.966414 8.346764 7.492013 18 H 6.724334 4.210767 3.366805 4.929449 4.942308 19 H 6.904438 4.233713 2.665404 5.197200 4.751558 20 H 3.192084 8.787627 7.602911 9.891187 8.965297 21 H 3.047629 8.803918 7.754250 9.760040 9.152170 22 H 7.197435 2.715154 3.412099 3.712686 3.027744 23 H 7.370850 2.745721 2.729776 4.055580 2.699317 24 H 9.058699 2.141400 2.078534 2.436947 3.256913 25 H 2.277615 11.600843 10.795783 12.694574 11.682368 26 H 10.321075 2.699080 1.018706 2.981835 3.536462 27 H 9.472376 2.615714 1.020173 3.526040 2.943536 28 H 11.516311 1.881479 3.938246 0.976743 2.286420 16 17 18 19 20 16 H 0.000000 17 H 1.743836 0.000000 18 H 4.489766 4.207215 0.000000 19 H 4.224983 4.625267 1.765874 0.000000 20 H 2.511868 3.081338 5.414335 4.988010 0.000000 21 H 3.080481 2.586553 4.967197 5.105536 1.742225 22 H 4.745753 4.696533 2.521296 3.074963 6.605075 23 H 4.503833 5.078695 3.083587 2.531029 6.270831 24 H 6.575586 6.485314 2.603371 3.138861 7.830277 25 H 4.620167 4.515093 8.227291 8.194432 3.442077 26 H 7.537822 7.897941 4.079932 3.548529 8.513130 27 H 6.534585 7.189229 4.033389 3.017920 7.691802 28 H 8.918317 9.021162 5.817898 6.024500 10.638415 21 22 23 24 25 21 H 0.000000 22 H 6.446530 0.000000 23 H 6.561825 1.755779 0.000000 24 H 7.551622 2.518146 3.067907 0.000000 25 H 3.550643 9.102763 9.080148 10.708606 0.000000 26 H 8.604251 4.191039 3.680698 2.336194 11.732251 27 H 8.055141 3.705488 2.572416 2.927534 10.894069 28 H 10.564495 4.328274 4.595100 3.391793 13.386286 26 27 28 26 H 0.000000 27 H 1.638523 0.000000 28 H 3.724210 4.105524 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373203 0.552401 -0.191307 2 8 0 0.219492 -0.127708 -0.027212 3 6 0 2.569078 -0.359560 0.000952 4 8 0 1.427898 1.731409 -0.471442 5 6 0 -0.995855 0.635049 -0.209519 6 6 0 3.871905 0.426160 0.124291 7 6 0 -2.154100 -0.330304 -0.002887 8 6 0 5.088791 -0.466309 0.037027 9 6 0 -3.514161 0.354320 -0.177566 10 8 0 6.214729 0.192713 0.406921 11 8 0 5.101431 -1.621547 -0.329215 12 6 0 -4.647251 -0.659806 -0.020075 13 7 0 -3.669867 1.448273 0.796146 14 8 0 -5.697052 -0.371469 -0.831045 15 8 0 -4.670467 -1.569257 0.780898 16 1 0 2.397239 -0.995761 0.875574 17 1 0 2.622432 -1.045395 -0.852948 18 1 0 -0.997896 1.066891 -1.216439 19 1 0 -1.020451 1.460349 0.504895 20 1 0 3.915145 0.997286 1.057809 21 1 0 3.938565 1.174171 -0.675255 22 1 0 -2.070721 -1.159191 -0.715899 23 1 0 -2.099563 -0.775551 0.997211 24 1 0 -3.587016 0.797842 -1.176258 25 1 0 6.947269 -0.442324 0.295160 26 1 0 -4.531770 1.960647 0.616261 27 1 0 -3.746520 1.057472 1.735375 28 1 0 -6.395559 -1.019190 -0.615241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046792 0.1471495 0.1409702 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.6487184995 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807335050 A.U. after 11 cycles Convg = 0.8800D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000430530 RMS 0.000062764 Step number 26 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 7.98D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00065 0.00128 0.00167 0.00238 0.00337 Eigenvalues --- 0.00716 0.01192 0.01523 0.02823 0.03694 Eigenvalues --- 0.03806 0.03940 0.03980 0.04060 0.04210 Eigenvalues --- 0.04404 0.04474 0.04741 0.05045 0.05079 Eigenvalues --- 0.05308 0.05336 0.05461 0.05626 0.05924 Eigenvalues --- 0.06872 0.08248 0.09403 0.09769 0.11619 Eigenvalues --- 0.12186 0.13235 0.13607 0.13816 0.15916 Eigenvalues --- 0.15982 0.16043 0.16199 0.17291 0.18990 Eigenvalues --- 0.19652 0.21692 0.22012 0.22516 0.23308 Eigenvalues --- 0.23837 0.24968 0.25089 0.25535 0.27001 Eigenvalues --- 0.27407 0.27792 0.28847 0.29977 0.33737 Eigenvalues --- 0.34284 0.34343 0.34377 0.34387 0.34431 Eigenvalues --- 0.34450 0.34539 0.34601 0.34999 0.36000 Eigenvalues --- 0.37794 0.38984 0.43623 0.44062 0.47158 Eigenvalues --- 0.56835 0.71230 0.76828 0.84271 0.92299 Eigenvalues --- 0.93631 0.94341 1.033551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.06569 -0.05905 0.06387 -0.12970 -0.12971 DIIS coeff's: 0.13064 -0.05860 0.24053 -0.17845 0.04015 DIIS coeff's: 0.02507 -0.03445 0.02401 Cosine: 0.932 > 0.500 Length: 1.232 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02289609 RMS(Int)= 0.00012027 Iteration 2 RMS(Cart)= 0.00036311 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54975 -0.00003 -0.00025 -0.00014 -0.00039 2.54936 R2 2.86513 0.00005 0.00017 -0.00014 0.00003 2.86516 R3 2.29236 0.00005 0.00005 0.00006 0.00011 2.29247 R4 2.73332 0.00022 0.00043 0.00008 0.00051 2.73383 R5 2.88450 -0.00011 -0.00043 -0.00004 -0.00048 2.88402 R6 2.06944 -0.00005 -0.00009 0.00008 -0.00001 2.06943 R7 2.07213 0.00012 0.00038 0.00003 0.00041 2.07254 R8 2.87595 0.00002 0.00015 -0.00003 0.00012 2.87606 R9 2.07042 0.00001 -0.00020 0.00001 -0.00019 2.07023 R10 2.06328 -0.00006 -0.00004 -0.00006 -0.00010 2.06317 R11 2.85651 -0.00001 0.00007 -0.00018 -0.00011 2.85640 R12 2.06967 0.00000 -0.00002 -0.00004 -0.00006 2.06960 R13 2.07288 -0.00002 0.00003 0.00005 0.00008 2.07296 R14 2.89627 -0.00001 -0.00006 0.00008 0.00002 2.89629 R15 2.07215 0.00000 0.00001 0.00009 0.00010 2.07225 R16 2.07131 0.00001 -0.00002 -0.00001 -0.00003 2.07128 R17 2.56256 -0.00005 -0.00010 0.00002 -0.00008 2.56248 R18 2.29029 -0.00001 0.00006 -0.00004 0.00002 2.29031 R19 2.88896 0.00004 0.00007 -0.00010 -0.00003 2.88893 R20 2.78316 -0.00004 0.00015 -0.00014 0.00002 2.78318 R21 2.06958 -0.00000 -0.00007 -0.00005 -0.00012 2.06946 R22 1.84418 -0.00004 0.00016 -0.00027 -0.00010 1.84408 R23 2.56536 -0.00016 -0.00019 -0.00000 -0.00019 2.56517 R24 2.29055 0.00001 0.00008 -0.00005 0.00003 2.29057 R25 1.92508 0.00000 0.00006 -0.00003 0.00003 1.92510 R26 1.92785 0.00001 0.00003 0.00000 0.00003 1.92788 R27 1.84578 -0.00003 0.00018 -0.00025 -0.00007 1.84571 A1 1.93459 -0.00012 -0.00051 -0.00026 -0.00078 1.93382 A2 2.16102 0.00010 0.00053 0.00024 0.00076 2.16178 A3 2.18747 0.00002 -0.00003 0.00001 -0.00003 2.18744 A4 2.02342 0.00043 0.00156 0.00076 0.00232 2.02574 A5 1.95395 0.00011 0.00095 0.00039 0.00134 1.95529 A6 1.90387 -0.00006 0.00014 -0.00044 -0.00031 1.90356 A7 1.89214 -0.00002 -0.00103 0.00021 -0.00083 1.89131 A8 1.94813 0.00006 0.00133 -0.00011 0.00123 1.94936 A9 1.92128 -0.00009 -0.00094 0.00000 -0.00093 1.92035 A10 1.84027 -0.00001 -0.00060 -0.00007 -0.00068 1.83959 A11 1.86279 0.00012 0.00022 0.00035 0.00058 1.86337 A12 1.90208 -0.00005 0.00016 -0.00069 -0.00053 1.90155 A13 1.91247 -0.00009 -0.00091 -0.00021 -0.00112 1.91136 A14 1.95345 -0.00005 0.00037 -0.00017 0.00020 1.95365 A15 1.95356 0.00002 -0.00018 0.00020 0.00003 1.95358 A16 1.87903 0.00005 0.00030 0.00047 0.00077 1.87980 A17 1.95901 0.00007 0.00041 0.00006 0.00047 1.95948 A18 1.95088 -0.00003 0.00040 0.00005 0.00045 1.95133 A19 1.92196 -0.00003 -0.00111 0.00010 -0.00101 1.92095 A20 1.90213 -0.00003 0.00011 -0.00014 -0.00002 1.90211 A21 1.88769 -0.00001 -0.00019 -0.00007 -0.00026 1.88743 A22 1.83722 0.00002 0.00035 -0.00001 0.00034 1.83756 A23 1.95686 0.00006 0.00018 0.00021 0.00039 1.95725 A24 1.91063 -0.00001 -0.00053 0.00034 -0.00019 1.91044 A25 1.92163 -0.00002 0.00047 -0.00049 -0.00003 1.92161 A26 1.90819 -0.00003 -0.00020 0.00010 -0.00011 1.90808 A27 1.90667 -0.00002 0.00004 -0.00027 -0.00023 1.90645 A28 1.85714 0.00002 0.00004 0.00011 0.00015 1.85729 A29 1.94523 -0.00001 -0.00000 -0.00000 -0.00001 1.94522 A30 2.20015 0.00006 0.00001 0.00023 0.00024 2.20039 A31 2.13768 -0.00005 -0.00001 -0.00023 -0.00024 2.13744 A32 1.92800 -0.00005 -0.00011 -0.00023 -0.00034 1.92766 A33 1.92865 0.00002 0.00014 -0.00034 -0.00021 1.92844 A34 1.92183 0.00002 0.00023 0.00006 0.00029 1.92212 A35 1.92438 0.00002 -0.00059 0.00020 -0.00039 1.92399 A36 1.88944 0.00001 0.00032 0.00013 0.00045 1.88989 A37 1.87030 -0.00002 0.00002 0.00020 0.00023 1.87053 A38 1.85019 0.00000 -0.00000 -0.00002 -0.00003 1.85016 A39 1.95059 0.00004 0.00006 0.00039 0.00045 1.95104 A40 2.18952 -0.00003 -0.00029 -0.00019 -0.00049 2.18903 A41 2.14041 -0.00001 0.00019 -0.00017 0.00001 2.14043 A42 1.92442 -0.00001 0.00006 0.00004 0.00010 1.92452 A43 1.90931 -0.00001 -0.00012 -0.00018 -0.00030 1.90901 A44 1.86677 -0.00000 -0.00004 -0.00006 -0.00009 1.86668 A45 1.85479 -0.00001 0.00001 -0.00009 -0.00008 1.85471 D1 -3.12383 0.00016 0.00723 -0.00038 0.00685 -3.11698 D2 0.00289 0.00002 0.00474 -0.00056 0.00419 0.00707 D3 -2.92443 -0.00011 -0.00893 -0.00184 -0.01077 -2.93520 D4 -0.75950 -0.00001 -0.00646 -0.00203 -0.00849 -0.76799 D5 1.23602 -0.00006 -0.00766 -0.00223 -0.00989 1.22612 D6 0.23231 0.00003 -0.00641 -0.00166 -0.00807 0.22425 D7 2.39724 0.00013 -0.00394 -0.00185 -0.00579 2.39145 D8 -1.89042 0.00008 -0.00514 -0.00206 -0.00719 -1.89762 D9 3.12428 -0.00006 -0.02259 -0.00058 -0.02317 3.10110 D10 1.01166 -0.00004 -0.02325 -0.00020 -0.02345 0.98821 D11 -1.04031 -0.00001 -0.02318 -0.00025 -0.02343 -1.06374 D12 -2.94103 0.00003 0.01261 0.00028 0.01289 -2.92815 D13 1.19871 0.00003 0.01186 0.00037 0.01223 1.21094 D14 -0.83695 0.00004 0.01188 0.00029 0.01217 -0.82477 D15 1.20219 -0.00002 0.01076 0.00065 0.01141 1.21360 D16 -0.94125 -0.00001 0.01001 0.00074 0.01076 -0.93049 D17 -2.97691 -0.00000 0.01004 0.00066 0.01070 -2.96621 D18 -0.83513 0.00001 0.01129 0.00080 0.01209 -0.82304 D19 -2.97857 0.00002 0.01054 0.00090 0.01144 -2.96714 D20 1.26895 0.00003 0.01056 0.00082 0.01138 1.28033 D21 -3.13565 0.00001 -0.00054 0.00054 -0.00000 -3.13565 D22 -1.01483 0.00000 -0.00105 0.00104 -0.00001 -1.01484 D23 1.02094 0.00000 -0.00105 0.00109 0.00004 1.02098 D24 -1.05610 -0.00001 0.00001 -0.00018 -0.00017 -1.05627 D25 1.06472 -0.00001 -0.00050 0.00032 -0.00018 1.06454 D26 3.10050 -0.00001 -0.00049 0.00037 -0.00013 3.10037 D27 1.05522 0.00003 0.00053 0.00045 0.00099 1.05621 D28 -3.10714 0.00002 0.00002 0.00095 0.00097 -3.10617 D29 -1.07137 0.00002 0.00003 0.00100 0.00103 -1.07034 D30 -2.93110 -0.00001 0.00677 -0.00095 0.00582 -2.92528 D31 0.22744 -0.00002 0.00715 -0.00091 0.00624 0.23368 D32 -0.76039 -0.00002 0.00765 -0.00094 0.00670 -0.75368 D33 2.39815 -0.00003 0.00803 -0.00091 0.00712 2.40528 D34 1.22830 -0.00001 0.00802 -0.00106 0.00695 1.23526 D35 -1.89634 -0.00002 0.00840 -0.00102 0.00737 -1.88897 D36 3.10031 -0.00000 0.00140 0.00106 0.00245 3.10276 D37 -1.04858 0.00000 0.00067 0.00092 0.00159 -1.04699 D38 1.01423 0.00001 0.00093 0.00100 0.00193 1.01616 D39 0.97809 -0.00001 0.00210 0.00042 0.00251 0.98060 D40 3.11239 -0.00000 0.00137 0.00029 0.00165 3.11404 D41 -1.10799 -0.00000 0.00163 0.00036 0.00199 -1.10600 D42 -1.04776 -0.00000 0.00214 0.00038 0.00252 -1.04524 D43 1.08654 0.00000 0.00141 0.00025 0.00166 1.08820 D44 -3.13384 0.00001 0.00167 0.00033 0.00200 -3.13184 D45 -3.11175 -0.00001 0.00077 0.00009 0.00086 -3.11090 D46 0.01360 0.00000 0.00040 0.00006 0.00046 0.01406 D47 -2.54452 0.00006 0.00560 0.00598 0.01159 -2.53293 D48 0.67408 0.00005 0.00637 0.00563 0.01200 0.68608 D49 1.60186 0.00006 0.00591 0.00644 0.01234 1.61420 D50 -1.46273 0.00004 0.00667 0.00608 0.01275 -1.44997 D51 -0.43899 0.00006 0.00602 0.00601 0.01203 -0.42696 D52 2.77960 0.00005 0.00679 0.00565 0.01244 2.79204 D53 3.04162 0.00004 0.00019 0.00103 0.00122 3.04284 D54 -1.19326 0.00002 0.00011 0.00087 0.00099 -1.19227 D55 -1.10515 -0.00000 -0.00025 0.00064 0.00039 -1.10476 D56 0.94317 -0.00002 -0.00033 0.00049 0.00016 0.94332 D57 0.94756 0.00001 -0.00018 0.00102 0.00084 0.94841 D58 2.99587 0.00000 -0.00026 0.00087 0.00061 2.99648 D59 -3.06365 -0.00002 0.00074 -0.00053 0.00022 -3.06343 D60 0.00346 -0.00001 -0.00002 -0.00018 -0.00021 0.00325 Item Value Threshold Converged? Maximum Force 0.000431 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.089010 0.010000 NO RMS Displacement 0.022913 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349063 0.000000 3 C 1.516180 2.360388 0.000000 4 O 1.213123 2.261718 2.428544 0.000000 5 C 2.372347 1.446678 3.707654 2.676685 0.000000 6 C 2.522661 3.698314 1.526158 2.834760 4.887575 7 C 3.641963 2.383118 4.722159 4.162321 1.521947 8 C 3.858924 4.880902 2.522374 4.298518 6.189159 9 C 4.893095 3.768492 6.127215 5.142884 2.534500 10 O 4.892320 6.020399 3.708888 5.104939 7.254570 11 O 4.315910 5.111792 2.849965 4.971540 6.498756 12 C 6.144274 4.896247 7.220417 6.547357 3.878934 13 N 5.223821 4.276565 6.550065 5.274838 2.969713 14 O 7.154265 5.972980 8.299085 7.434846 4.846196 15 O 6.483666 5.165210 7.384412 7.053877 4.399523 16 H 2.140737 2.514015 1.095093 3.191005 3.920962 17 H 2.132940 2.695557 1.096741 3.048724 4.034900 18 H 2.626353 2.079047 4.023498 2.610979 1.095521 19 H 2.663892 2.083265 4.064176 2.669744 1.091783 20 H 2.874193 4.021614 2.184073 3.018844 5.100504 21 H 2.679162 3.988189 2.163584 2.574077 4.981630 22 H 3.875449 2.605171 4.754071 4.537555 2.151940 23 H 3.910184 2.617531 4.796281 4.581382 2.159691 24 H 5.061358 4.084093 6.370109 5.147455 2.771980 25 H 5.682917 6.742869 4.388504 5.980626 8.033905 26 H 6.131223 5.230244 7.501330 6.076084 3.865583 27 H 5.502938 4.497595 6.708943 5.683760 3.393132 28 H 7.933441 6.698347 9.001678 8.292342 5.660688 6 7 8 9 10 6 C 0.000000 7 C 6.078280 0.000000 8 C 1.511539 7.243092 0.000000 9 C 7.397549 1.532651 8.644154 0.000000 10 O 2.371240 8.399136 1.356005 9.753529 0.000000 11 O 2.431259 7.368331 1.211981 8.831501 2.252124 12 C 8.592761 2.514590 9.735092 1.528757 10.907682 13 N 7.657587 2.469525 9.011343 1.472794 9.994070 14 O 9.644473 3.635356 10.807125 2.391673 11.982284 15 O 8.807456 2.915066 9.855295 2.440154 11.046225 16 H 2.182599 4.690270 2.874941 6.161590 4.027855 17 H 2.162976 4.887640 2.679887 6.315338 3.999269 18 H 5.081528 2.182246 6.387399 2.814689 7.432588 19 H 5.032925 2.179352 6.438473 2.812974 7.367004 20 H 1.095187 6.323317 2.135685 7.582323 2.519215 21 H 1.096965 6.304595 2.126179 7.507876 2.707590 22 H 6.198922 1.096589 7.217098 2.159607 8.458265 23 H 6.167878 1.096076 7.269585 2.158023 8.408941 24 H 7.577867 2.168762 8.841725 1.095112 9.942545 25 H 3.200048 9.107839 1.876375 10.504439 0.975844 26 H 8.573365 3.359325 9.951616 2.060666 10.914774 27 H 7.835792 2.734672 9.146112 2.051092 10.117912 28 H 10.391028 4.337790 11.503023 3.221977 12.703886 11 12 13 14 15 11 O 0.000000 12 C 9.787862 0.000000 13 N 9.365420 2.462481 0.000000 14 O 10.856589 1.357432 3.179825 0.000000 15 O 9.831351 1.212119 3.172983 2.255353 0.000000 16 H 3.039055 7.117476 6.549464 8.298821 7.105588 17 H 2.589997 7.306493 6.959160 8.318569 7.475081 18 H 6.708411 4.212038 3.365963 4.928020 4.945867 19 H 6.914113 4.233609 2.665290 5.198905 4.749445 20 H 3.193630 8.812079 7.639149 9.908761 8.996608 21 H 3.045211 8.794885 7.762574 9.741405 9.150486 22 H 7.175374 2.715841 3.412005 3.705748 3.036263 23 H 7.373308 2.743967 2.730142 4.052663 2.698651 24 H 9.041789 2.141671 2.078665 2.435134 3.258328 25 H 2.277296 11.600438 10.815194 12.681906 11.691890 26 H 10.324136 2.698575 1.018720 2.991497 3.528705 27 H 9.483175 2.615095 1.020188 3.533875 2.934677 28 H 11.491055 1.881312 3.942948 0.976705 2.286257 16 17 18 19 20 16 H 0.000000 17 H 1.743552 0.000000 18 H 4.487941 4.199775 0.000000 19 H 4.228581 4.627717 1.766247 0.000000 20 H 2.509518 3.080389 5.413837 5.017828 0.000000 21 H 3.079789 2.589388 4.947900 5.118814 1.742457 22 H 4.751364 4.671268 2.521261 3.074903 6.613355 23 H 4.515591 5.064126 3.083614 2.530676 6.304035 24 H 6.580461 6.470404 2.605499 3.141578 7.844608 25 H 4.625033 4.509858 8.213412 8.213465 3.440389 26 H 7.545706 7.890943 4.080215 3.549396 8.548963 27 H 6.543936 7.181339 4.031462 3.015518 7.735836 28 H 8.922797 8.991806 5.817180 6.025490 10.657952 21 22 23 24 25 21 H 0.000000 22 H 6.425619 0.000000 23 H 6.566374 1.755907 0.000000 24 H 7.536885 2.517555 3.067870 0.000000 25 H 3.552280 9.087629 9.095067 10.699897 0.000000 26 H 8.611738 4.191059 3.680711 2.336762 11.750751 27 H 8.069944 3.705190 2.571929 2.927512 10.922685 28 H 10.546584 4.323204 4.592123 3.390562 13.374698 26 27 28 26 H 0.000000 27 H 1.638490 0.000000 28 H 3.730816 4.111455 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374408 0.558981 -0.172507 2 8 0 0.219981 -0.114984 0.009263 3 6 0 2.568213 -0.353205 0.031322 4 8 0 1.431601 1.731839 -0.477138 5 6 0 -0.996408 0.642500 -0.189470 6 6 0 3.876638 0.427423 0.119652 7 6 0 -2.153814 -0.325567 0.009473 8 6 0 5.087780 -0.472027 0.025443 9 6 0 -3.514356 0.353388 -0.182792 10 8 0 6.221910 0.185339 0.372380 11 8 0 5.090043 -1.631181 -0.328471 12 6 0 -4.645275 -0.663677 -0.028852 13 7 0 -3.682977 1.452743 0.782665 14 8 0 -5.682585 -0.393574 -0.861709 15 8 0 -4.677660 -1.560298 0.786167 16 1 0 2.401734 -0.966349 0.923268 17 1 0 2.608961 -1.061158 -0.805328 18 1 0 -0.988813 1.069496 -1.198322 19 1 0 -1.030595 1.470540 0.521285 20 1 0 3.939101 1.013530 1.042697 21 1 0 3.932398 1.161661 -0.693440 22 1 0 -2.060097 -1.157508 -0.698764 23 1 0 -2.108526 -0.765835 1.012217 24 1 0 -3.579273 0.790280 -1.184881 25 1 0 6.949757 -0.454305 0.256767 26 1 0 -4.545287 1.960579 0.592103 27 1 0 -3.766534 1.067176 1.723484 28 1 0 -6.381434 -1.041330 -0.647289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9981312 0.1471544 0.1409493 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.5581076997 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807340576 A.U. after 11 cycles Convg = 0.8604D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000221465 RMS 0.000038892 Step number 27 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 6.78D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00063 0.00133 0.00164 0.00219 0.00334 Eigenvalues --- 0.00523 0.00762 0.01518 0.02895 0.03723 Eigenvalues --- 0.03768 0.03912 0.03978 0.04060 0.04210 Eigenvalues --- 0.04394 0.04480 0.04748 0.05009 0.05068 Eigenvalues --- 0.05304 0.05343 0.05443 0.05657 0.05940 Eigenvalues --- 0.06888 0.08254 0.09432 0.09731 0.11663 Eigenvalues --- 0.12208 0.13230 0.13680 0.13787 0.15878 Eigenvalues --- 0.15987 0.16017 0.16277 0.17122 0.19031 Eigenvalues --- 0.19606 0.21719 0.22018 0.22762 0.23371 Eigenvalues --- 0.24784 0.25081 0.25520 0.25997 0.27094 Eigenvalues --- 0.27437 0.27771 0.29108 0.30264 0.34245 Eigenvalues --- 0.34320 0.34365 0.34378 0.34414 0.34435 Eigenvalues --- 0.34498 0.34545 0.34604 0.35861 0.36821 Eigenvalues --- 0.38131 0.39828 0.43632 0.44063 0.47475 Eigenvalues --- 0.56776 0.70936 0.76828 0.84298 0.92419 Eigenvalues --- 0.93647 0.94335 1.038781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.27611 0.10819 -0.24461 -0.22072 0.10734 DIIS coeff's: -0.18357 -0.14796 0.21936 0.30974 -0.16550 DIIS coeff's: -0.07146 0.05324 0.06174 -0.10189 Cosine: 0.625 > 0.500 Length: 1.374 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01680447 RMS(Int)= 0.00008142 Iteration 2 RMS(Cart)= 0.00015602 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54936 -0.00007 -0.00047 -0.00025 -0.00072 2.54863 R2 2.86516 0.00005 -0.00024 0.00018 -0.00006 2.86510 R3 2.29247 -0.00004 -0.00001 0.00009 0.00008 2.29255 R4 2.73383 0.00003 0.00054 -0.00018 0.00036 2.73418 R5 2.88402 -0.00000 -0.00025 -0.00014 -0.00039 2.88363 R6 2.06943 0.00000 0.00003 -0.00004 -0.00001 2.06941 R7 2.07254 -0.00001 0.00015 0.00015 0.00030 2.07284 R8 2.87606 -0.00006 0.00035 -0.00044 -0.00010 2.87597 R9 2.07023 0.00000 -0.00002 -0.00004 -0.00007 2.07017 R10 2.06317 0.00001 -0.00021 0.00003 -0.00017 2.06300 R11 2.85640 0.00002 -0.00002 -0.00023 -0.00025 2.85614 R12 2.06960 0.00000 0.00016 -0.00011 0.00005 2.06965 R13 2.07296 -0.00002 0.00013 -0.00013 -0.00000 2.07296 R14 2.89629 0.00001 -0.00023 0.00029 0.00006 2.89635 R15 2.07225 -0.00002 -0.00001 0.00006 0.00005 2.07231 R16 2.07128 0.00002 -0.00001 0.00006 0.00005 2.07133 R17 2.56248 -0.00002 0.00002 -0.00017 -0.00015 2.56233 R18 2.29031 0.00000 -0.00010 0.00006 -0.00004 2.29028 R19 2.88893 0.00006 0.00002 -0.00006 -0.00004 2.88889 R20 2.78318 -0.00005 0.00021 -0.00036 -0.00014 2.78303 R21 2.06946 0.00001 0.00001 -0.00011 -0.00010 2.06936 R22 1.84408 0.00002 -0.00007 -0.00024 -0.00032 1.84376 R23 2.56517 -0.00015 0.00008 -0.00039 -0.00031 2.56486 R24 2.29057 0.00004 -0.00005 0.00005 0.00001 2.29058 R25 1.92510 0.00000 0.00009 0.00000 0.00009 1.92519 R26 1.92788 0.00000 0.00009 -0.00002 0.00007 1.92794 R27 1.84571 0.00003 -0.00006 -0.00021 -0.00027 1.84543 A1 1.93382 0.00002 -0.00019 0.00005 -0.00015 1.93367 A2 2.16178 -0.00012 0.00035 -0.00016 0.00017 2.16195 A3 2.18744 0.00011 -0.00016 0.00011 -0.00006 2.18738 A4 2.02574 -0.00022 0.00118 -0.00017 0.00102 2.02676 A5 1.95529 -0.00003 0.00047 0.00042 0.00088 1.95617 A6 1.90356 0.00002 0.00005 -0.00014 -0.00011 1.90345 A7 1.89131 0.00002 -0.00049 0.00009 -0.00044 1.89088 A8 1.94936 -0.00001 0.00071 0.00024 0.00096 1.95032 A9 1.92035 0.00000 -0.00050 -0.00054 -0.00105 1.91930 A10 1.83959 -0.00000 -0.00024 -0.00010 -0.00036 1.83923 A11 1.86337 -0.00009 0.00026 -0.00034 -0.00008 1.86329 A12 1.90155 0.00004 -0.00049 0.00023 -0.00025 1.90130 A13 1.91136 0.00005 -0.00012 -0.00029 -0.00041 1.91094 A14 1.95365 0.00002 -0.00007 0.00005 -0.00002 1.95362 A15 1.95358 -0.00000 0.00043 -0.00010 0.00033 1.95391 A16 1.87980 -0.00001 -0.00004 0.00044 0.00040 1.88020 A17 1.95948 -0.00001 0.00090 -0.00028 0.00062 1.96010 A18 1.95133 0.00000 0.00040 -0.00006 0.00034 1.95167 A19 1.92095 0.00001 -0.00078 0.00006 -0.00072 1.92024 A20 1.90211 0.00000 -0.00046 0.00006 -0.00040 1.90171 A21 1.88743 -0.00000 -0.00032 0.00023 -0.00010 1.88733 A22 1.83756 -0.00001 0.00018 0.00003 0.00021 1.83777 A23 1.95725 -0.00001 0.00051 -0.00008 0.00043 1.95768 A24 1.91044 -0.00001 -0.00066 0.00024 -0.00042 1.91001 A25 1.92161 0.00002 0.00046 -0.00031 0.00015 1.92176 A26 1.90808 0.00000 -0.00037 0.00015 -0.00022 1.90787 A27 1.90645 -0.00001 -0.00006 -0.00010 -0.00015 1.90629 A28 1.85729 0.00000 0.00008 0.00011 0.00019 1.85748 A29 1.94522 -0.00001 -0.00019 0.00011 -0.00008 1.94514 A30 2.20039 0.00001 0.00039 0.00006 0.00044 2.20083 A31 2.13744 -0.00000 -0.00019 -0.00017 -0.00036 2.13708 A32 1.92766 -0.00007 -0.00042 -0.00036 -0.00078 1.92688 A33 1.92844 0.00002 0.00017 -0.00037 -0.00021 1.92823 A34 1.92212 0.00000 0.00003 0.00016 0.00019 1.92232 A35 1.92399 0.00005 -0.00006 0.00025 0.00019 1.92417 A36 1.88989 0.00001 0.00020 0.00011 0.00031 1.89020 A37 1.87053 -0.00001 0.00010 0.00024 0.00035 1.87088 A38 1.85016 0.00000 -0.00023 0.00017 -0.00006 1.85010 A39 1.95104 0.00007 0.00017 0.00065 0.00082 1.95186 A40 2.18903 -0.00008 -0.00004 -0.00061 -0.00065 2.18838 A41 2.14043 0.00001 -0.00015 -0.00000 -0.00015 2.14028 A42 1.92452 0.00000 0.00012 0.00016 0.00028 1.92480 A43 1.90901 -0.00002 -0.00002 -0.00064 -0.00065 1.90835 A44 1.86668 -0.00001 -0.00014 -0.00017 -0.00031 1.86637 A45 1.85471 0.00001 -0.00026 0.00016 -0.00010 1.85461 D1 -3.11698 0.00001 0.00701 -0.00051 0.00647 -3.11052 D2 0.00707 0.00001 0.00443 -0.00036 0.00410 0.01117 D3 -2.93520 0.00003 -0.00335 -0.00118 -0.00453 -2.93973 D4 -0.76799 0.00001 -0.00206 -0.00068 -0.00277 -0.77076 D5 1.22612 0.00003 -0.00266 -0.00083 -0.00348 1.22264 D6 0.22425 0.00004 -0.00081 -0.00134 -0.00213 0.22212 D7 2.39145 0.00002 0.00048 -0.00084 -0.00037 2.39109 D8 -1.89762 0.00004 -0.00012 -0.00098 -0.00108 -1.89870 D9 3.10110 0.00001 -0.01002 0.00054 -0.00949 3.09162 D10 0.98821 0.00002 -0.00982 0.00054 -0.00927 0.97894 D11 -1.06374 -0.00002 -0.00942 0.00004 -0.00938 -1.07312 D12 -2.92815 -0.00000 0.01168 0.00206 0.01373 -2.91441 D13 1.21094 0.00001 0.01131 0.00224 0.01355 1.22449 D14 -0.82477 0.00000 0.01133 0.00220 0.01353 -0.81125 D15 1.21360 0.00000 0.01077 0.00176 0.01252 1.22612 D16 -0.93049 0.00001 0.01040 0.00194 0.01234 -0.91816 D17 -2.96621 0.00000 0.01043 0.00190 0.01232 -2.95389 D18 -0.82304 0.00001 0.01097 0.00207 0.01304 -0.81000 D19 -2.96714 0.00001 0.01060 0.00225 0.01286 -2.95428 D20 1.28033 0.00001 0.01062 0.00221 0.01284 1.29317 D21 -3.13565 0.00001 0.00197 0.00091 0.00289 -3.13277 D22 -1.01484 -0.00000 0.00139 0.00122 0.00261 -1.01224 D23 1.02098 0.00001 0.00137 0.00131 0.00268 1.02366 D24 -1.05627 0.00001 0.00151 0.00101 0.00252 -1.05375 D25 1.06454 -0.00000 0.00093 0.00132 0.00224 1.06678 D26 3.10037 0.00001 0.00091 0.00141 0.00231 3.10268 D27 1.05621 0.00001 0.00171 0.00155 0.00326 1.05946 D28 -3.10617 -0.00000 0.00112 0.00185 0.00298 -3.10319 D29 -1.07034 0.00001 0.00110 0.00194 0.00305 -1.06729 D30 -2.92528 -0.00001 0.00146 -0.00182 -0.00036 -2.92564 D31 0.23368 -0.00002 0.00162 -0.00195 -0.00033 0.23335 D32 -0.75368 -0.00002 0.00227 -0.00205 0.00022 -0.75346 D33 2.40528 -0.00002 0.00244 -0.00218 0.00025 2.40553 D34 1.23526 -0.00002 0.00208 -0.00187 0.00021 1.23547 D35 -1.88897 -0.00003 0.00224 -0.00200 0.00024 -1.88873 D36 3.10276 -0.00003 0.00141 0.00118 0.00258 3.10534 D37 -1.04699 -0.00000 0.00115 0.00099 0.00215 -1.04484 D38 1.01616 -0.00000 0.00140 0.00117 0.00257 1.01873 D39 0.98060 -0.00001 0.00216 0.00082 0.00298 0.98358 D40 3.11404 0.00001 0.00190 0.00064 0.00255 3.11658 D41 -1.10600 0.00001 0.00216 0.00081 0.00297 -1.10303 D42 -1.04524 -0.00002 0.00230 0.00067 0.00296 -1.04228 D43 1.08820 0.00001 0.00204 0.00048 0.00253 1.09072 D44 -3.13184 0.00001 0.00229 0.00065 0.00295 -3.12889 D45 -3.11090 -0.00001 0.00037 -0.00010 0.00027 -3.11063 D46 0.01406 -0.00000 0.00022 0.00003 0.00025 0.01431 D47 -2.53293 0.00009 0.00649 0.00951 0.01600 -2.51693 D48 0.68608 0.00004 0.00670 0.00905 0.01575 0.70183 D49 1.61420 0.00008 0.00661 0.01005 0.01666 1.63087 D50 -1.44997 0.00003 0.00682 0.00959 0.01641 -1.43356 D51 -0.42696 0.00006 0.00640 0.00956 0.01596 -0.41100 D52 2.79204 0.00001 0.00661 0.00910 0.01571 2.80775 D53 3.04284 0.00002 0.00185 -0.00003 0.00181 3.04465 D54 -1.19227 0.00001 0.00174 -0.00053 0.00121 -1.19106 D55 -1.10476 -0.00002 0.00138 -0.00057 0.00081 -1.10395 D56 0.94332 -0.00004 0.00127 -0.00107 0.00021 0.94353 D57 0.94841 0.00001 0.00165 -0.00017 0.00149 0.94989 D58 2.99648 -0.00000 0.00154 -0.00066 0.00088 2.99736 D59 -3.06343 -0.00004 0.00016 -0.00105 -0.00090 -3.06432 D60 0.00325 -0.00000 -0.00004 -0.00064 -0.00068 0.00257 Item Value Threshold Converged? Maximum Force 0.000221 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.072638 0.010000 NO RMS Displacement 0.016797 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348679 0.000000 3 C 1.516146 2.359930 0.000000 4 O 1.213164 2.261512 2.428510 0.000000 5 C 2.372938 1.446867 3.707791 2.677865 0.000000 6 C 2.523208 3.698613 1.525951 2.835483 4.889412 7 C 3.641811 2.383152 4.721038 4.162956 1.521895 8 C 3.857935 4.880504 2.522614 4.296042 6.188736 9 C 4.893625 3.768821 6.126631 5.144526 2.534853 10 O 4.892484 6.021258 3.708878 5.104235 7.256719 11 O 4.313639 5.110261 2.850954 4.966681 6.495205 12 C 6.143524 4.895551 7.217934 6.548023 3.878714 13 N 5.227076 4.277169 6.554185 5.279476 2.968706 14 O 7.148154 5.967181 8.288654 7.431895 4.843716 15 O 6.487131 5.168789 7.388215 7.057246 4.401098 16 H 2.140623 2.514514 1.095087 3.190835 3.922917 17 H 2.132705 2.693268 1.096902 3.048838 4.031304 18 H 2.623334 2.079004 4.019766 2.606801 1.095486 19 H 2.668208 2.083066 4.068567 2.676744 1.091693 20 H 2.881483 4.028083 2.184155 3.029929 5.112517 21 H 2.673944 3.983138 2.162882 2.566254 4.975743 22 H 3.871028 2.603567 4.747048 4.533691 2.151606 23 H 3.913389 2.618891 4.799846 4.585473 2.159776 24 H 5.060776 4.084604 6.367156 5.147975 2.773737 25 H 5.682164 6.743059 4.388520 5.978220 8.034445 26 H 6.135011 5.231420 7.505577 6.081628 3.865712 27 H 5.506035 4.496914 6.714012 5.688335 3.390255 28 H 7.927559 6.692841 8.991483 8.289504 5.658275 6 7 8 9 10 6 C 0.000000 7 C 6.079281 0.000000 8 C 1.511405 7.241747 0.000000 9 C 7.399731 1.532684 8.642891 0.000000 10 O 2.370996 8.400977 1.355925 9.756474 0.000000 11 O 2.431390 7.363125 1.211962 8.824857 2.251813 12 C 8.593015 2.513915 9.731816 1.528737 10.908716 13 N 7.666810 2.469312 9.019801 1.472718 10.008056 14 O 9.637059 3.630555 10.792354 2.392183 11.972867 15 O 8.813595 2.918367 9.861273 2.439735 11.055603 16 H 2.183094 4.692992 2.881883 6.165306 4.032869 17 H 2.162154 4.879781 2.674276 6.306942 3.994522 18 H 5.077081 2.182159 6.378034 2.813973 7.425086 19 H 5.041659 2.179469 6.446733 2.815104 7.378904 20 H 1.095213 6.335108 2.135292 7.597990 2.518504 21 H 1.096965 6.297862 2.125989 7.500860 2.707362 22 H 6.192132 1.096617 7.205700 2.159497 8.449257 23 H 6.175127 1.096101 7.277553 2.157959 8.420477 24 H 7.576378 2.168893 8.834020 1.095059 9.938668 25 H 3.199643 9.107911 1.876144 10.504855 0.975676 26 H 8.582895 3.359406 9.959533 2.060826 10.928700 27 H 7.847207 2.733358 9.159252 2.050598 10.137107 28 H 10.383823 4.333542 11.488872 3.222156 12.695035 11 12 13 14 15 11 O 0.000000 12 C 9.778966 0.000000 13 N 9.368996 2.462562 0.000000 14 O 10.832929 1.357267 3.189556 0.000000 15 O 9.834517 1.212122 3.165650 2.255117 0.000000 16 H 3.050446 7.119694 6.557279 8.294018 7.113629 17 H 2.582116 7.295220 6.955769 8.296351 7.472219 18 H 6.695304 4.212177 3.362494 4.924310 4.949285 19 H 6.919198 4.234168 2.666199 5.202269 4.747032 20 H 3.193498 8.825343 7.663046 9.917810 9.012426 21 H 3.045164 8.786653 7.760754 9.725328 9.148554 22 H 7.159535 2.716156 3.411783 3.695605 3.046679 23 H 7.378689 2.741621 2.730957 4.048601 2.697761 24 H 9.027442 2.141846 2.078818 2.432800 3.259889 25 H 2.276746 11.598879 10.827688 12.667746 11.700511 26 H 10.326321 2.698566 1.018769 3.005592 3.519288 27 H 9.492416 2.614767 1.020225 3.544979 2.923970 28 H 11.468225 1.880999 3.950433 0.976562 2.285817 16 17 18 19 20 16 H 0.000000 17 H 1.743436 0.000000 18 H 4.486695 4.193742 0.000000 19 H 4.232855 4.628548 1.766406 0.000000 20 H 2.506425 3.079232 5.420153 5.037736 0.000000 21 H 3.078971 2.592942 4.935895 5.118767 1.742618 22 H 4.749122 4.657025 2.521643 3.074706 6.616475 23 H 4.522817 5.060536 3.083668 2.529901 6.320848 24 H 6.581887 6.459761 2.606271 3.146402 7.857528 25 H 4.632078 4.503673 8.203257 8.224303 3.439576 26 H 7.553601 7.887356 4.078163 3.551923 8.574169 27 H 6.552681 7.178744 4.026895 3.012863 7.761140 28 H 8.918237 8.969716 5.814193 6.027729 10.666624 21 22 23 24 25 21 H 0.000000 22 H 6.412891 0.000000 23 H 6.565601 1.756073 0.000000 24 H 7.526552 2.516431 3.067877 0.000000 25 H 3.551782 9.076004 9.106166 10.692195 0.000000 26 H 8.610075 4.191071 3.681054 2.337747 11.762694 27 H 8.070094 3.704629 2.571471 2.927366 10.941532 28 H 10.530998 4.314926 4.587736 3.388770 13.361292 26 27 28 26 H 0.000000 27 H 1.638371 0.000000 28 H 3.741450 4.120627 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374783 0.561954 -0.158917 2 8 0 0.219807 -0.107739 0.032076 3 6 0 2.567142 -0.350399 0.052243 4 8 0 1.433723 1.730845 -0.478271 5 6 0 -0.996554 0.646507 -0.180059 6 6 0 3.878458 0.426687 0.123729 7 6 0 -2.153697 -0.321609 0.019778 8 6 0 5.086414 -0.475492 0.017608 9 6 0 -3.514247 0.352223 -0.189922 10 8 0 6.225780 0.180362 0.349621 11 8 0 5.082638 -1.635510 -0.333383 12 6 0 -4.643420 -0.665891 -0.030403 13 7 0 -3.691243 1.462790 0.760978 14 8 0 -5.667858 -0.421795 -0.886625 15 8 0 -4.685237 -1.542424 0.805770 16 1 0 2.402306 -0.951726 0.952494 17 1 0 2.602433 -1.069375 -0.775417 18 1 0 -0.983349 1.065060 -1.192349 19 1 0 -1.035669 1.480069 0.523815 20 1 0 3.953446 1.014911 1.044523 21 1 0 3.926223 1.158619 -0.691946 22 1 0 -2.052717 -1.160278 -0.679510 23 1 0 -2.115470 -0.751748 1.027228 24 1 0 -3.573583 0.776429 -1.197733 25 1 0 6.950793 -0.460914 0.226882 26 1 0 -4.554037 1.965810 0.559862 27 1 0 -3.779130 1.087901 1.705749 28 1 0 -6.366644 -1.068091 -0.668286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9928274 0.1471902 0.1409923 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.5689569833 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807342882 A.U. after 11 cycles Convg = 0.8765D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000471999 RMS 0.000071808 Step number 28 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 5.99D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00061 0.00095 0.00143 0.00210 0.00320 Eigenvalues --- 0.00383 0.00769 0.01525 0.02952 0.03735 Eigenvalues --- 0.03902 0.03924 0.03990 0.04066 0.04217 Eigenvalues --- 0.04347 0.04466 0.04747 0.05010 0.05053 Eigenvalues --- 0.05313 0.05344 0.05462 0.05687 0.05969 Eigenvalues --- 0.06908 0.08262 0.09485 0.09722 0.11670 Eigenvalues --- 0.12220 0.13322 0.13706 0.13864 0.15839 Eigenvalues --- 0.16012 0.16018 0.16327 0.17073 0.19093 Eigenvalues --- 0.19585 0.21763 0.22057 0.22807 0.23441 Eigenvalues --- 0.24764 0.25086 0.25555 0.26901 0.27214 Eigenvalues --- 0.27512 0.27790 0.29083 0.30595 0.34252 Eigenvalues --- 0.34332 0.34359 0.34381 0.34426 0.34441 Eigenvalues --- 0.34532 0.34537 0.34589 0.35892 0.37510 Eigenvalues --- 0.38669 0.43660 0.44054 0.44676 0.48622 Eigenvalues --- 0.57134 0.75240 0.76834 0.84307 0.92507 Eigenvalues --- 0.93622 0.94331 1.094351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.65985 -0.76469 0.53184 -0.38781 -0.11831 DIIS coeff's: 0.17370 -0.23589 -0.24023 0.40212 0.13508 DIIS coeff's: -0.08289 -0.05869 0.04821 0.03724 -0.09953 Cosine: 0.633 > 0.500 Length: 1.067 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01575082 RMS(Int)= 0.00012692 Iteration 2 RMS(Cart)= 0.00017506 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54863 0.00012 -0.00070 -0.00006 -0.00076 2.54788 R2 2.86510 0.00008 -0.00029 0.00013 -0.00016 2.86494 R3 2.29255 -0.00005 0.00000 0.00015 0.00015 2.29270 R4 2.73418 -0.00006 0.00054 -0.00022 0.00032 2.73450 R5 2.88363 0.00010 -0.00003 0.00005 0.00001 2.88364 R6 2.06941 0.00003 0.00008 -0.00018 -0.00011 2.06931 R7 2.07284 -0.00010 -0.00001 0.00023 0.00022 2.07306 R8 2.87597 -0.00004 0.00025 -0.00012 0.00013 2.87610 R9 2.07017 -0.00000 0.00002 -0.00010 -0.00008 2.07009 R10 2.06300 0.00006 -0.00026 0.00009 -0.00018 2.06282 R11 2.85614 0.00009 -0.00014 -0.00021 -0.00035 2.85580 R12 2.06965 -0.00001 0.00018 -0.00005 0.00013 2.06979 R13 2.07296 -0.00001 0.00012 -0.00013 -0.00001 2.07295 R14 2.89635 0.00004 -0.00010 0.00040 0.00029 2.89665 R15 2.07231 -0.00002 -0.00002 0.00009 0.00007 2.07237 R16 2.07133 0.00001 0.00004 -0.00002 0.00002 2.07135 R17 2.56233 0.00006 0.00005 -0.00015 -0.00010 2.56222 R18 2.29028 0.00007 -0.00014 0.00008 -0.00006 2.29022 R19 2.88889 0.00009 0.00002 -0.00008 -0.00007 2.88883 R20 2.78303 -0.00004 0.00003 -0.00026 -0.00024 2.78280 R21 2.06936 0.00001 0.00001 -0.00011 -0.00010 2.06926 R22 1.84376 0.00017 -0.00027 -0.00023 -0.00050 1.84326 R23 2.56486 -0.00010 0.00015 -0.00047 -0.00031 2.56455 R24 2.29058 0.00012 -0.00009 0.00007 -0.00002 2.29056 R25 1.92519 -0.00002 0.00010 -0.00002 0.00008 1.92528 R26 1.92794 -0.00000 0.00010 0.00000 0.00010 1.92805 R27 1.84543 0.00018 -0.00025 -0.00018 -0.00043 1.84500 A1 1.93367 0.00003 0.00048 -0.00023 0.00025 1.93391 A2 2.16195 -0.00016 0.00012 0.00012 0.00024 2.16218 A3 2.18738 0.00014 -0.00061 0.00011 -0.00050 2.18688 A4 2.02676 -0.00047 0.00082 -0.00022 0.00060 2.02735 A5 1.95617 -0.00011 0.00022 0.00021 0.00041 1.95658 A6 1.90345 0.00008 0.00027 0.00014 0.00040 1.90385 A7 1.89088 0.00001 -0.00047 -0.00024 -0.00076 1.89012 A8 1.95032 -0.00006 0.00038 0.00048 0.00088 1.95119 A9 1.91930 0.00009 -0.00074 -0.00050 -0.00126 1.91804 A10 1.83923 0.00000 0.00042 -0.00014 0.00026 1.83949 A11 1.86329 -0.00014 0.00015 -0.00014 0.00001 1.86330 A12 1.90130 0.00005 -0.00058 0.00013 -0.00044 1.90086 A13 1.91094 0.00010 0.00004 -0.00027 -0.00023 1.91071 A14 1.95362 0.00006 -0.00014 0.00016 0.00002 1.95364 A15 1.95391 -0.00002 0.00061 -0.00014 0.00046 1.95437 A16 1.88020 -0.00004 -0.00011 0.00026 0.00014 1.88034 A17 1.96010 -0.00009 0.00089 -0.00026 0.00063 1.96073 A18 1.95167 0.00002 0.00041 -0.00015 0.00026 1.95193 A19 1.92024 0.00005 -0.00079 0.00018 -0.00061 1.91963 A20 1.90171 0.00003 -0.00070 -0.00009 -0.00079 1.90092 A21 1.88733 0.00002 -0.00032 0.00054 0.00023 1.88756 A22 1.83777 -0.00003 0.00045 -0.00020 0.00025 1.83802 A23 1.95768 -0.00006 0.00050 0.00001 0.00051 1.95819 A24 1.91001 -0.00000 -0.00074 0.00031 -0.00043 1.90958 A25 1.92176 0.00004 0.00046 -0.00030 0.00016 1.92192 A26 1.90787 0.00003 -0.00040 0.00015 -0.00025 1.90762 A27 1.90629 -0.00000 -0.00001 -0.00023 -0.00023 1.90606 A28 1.85748 -0.00000 0.00017 0.00006 0.00023 1.85771 A29 1.94514 -0.00001 -0.00020 0.00005 -0.00015 1.94499 A30 2.20083 -0.00007 0.00051 -0.00001 0.00050 2.20133 A31 2.13708 0.00008 -0.00030 -0.00004 -0.00035 2.13673 A32 1.92688 -0.00005 -0.00058 -0.00038 -0.00096 1.92592 A33 1.92823 0.00002 0.00013 -0.00040 -0.00027 1.92796 A34 1.92232 -0.00002 -0.00022 0.00004 -0.00018 1.92214 A35 1.92417 0.00004 0.00062 0.00004 0.00066 1.92483 A36 1.89020 0.00002 -0.00005 0.00032 0.00027 1.89047 A37 1.87088 0.00000 0.00012 0.00042 0.00053 1.87141 A38 1.85010 0.00002 -0.00025 0.00009 -0.00016 1.84995 A39 1.95186 0.00007 0.00045 0.00060 0.00106 1.95291 A40 2.18838 -0.00015 -0.00016 -0.00070 -0.00086 2.18752 A41 2.14028 0.00008 -0.00025 0.00011 -0.00014 2.14014 A42 1.92480 -0.00002 0.00027 0.00002 0.00029 1.92509 A43 1.90835 0.00001 -0.00028 -0.00023 -0.00051 1.90784 A44 1.86637 -0.00001 -0.00028 -0.00010 -0.00038 1.86599 A45 1.85461 0.00004 -0.00031 0.00014 -0.00018 1.85444 D1 -3.11052 -0.00013 0.00647 -0.00075 0.00569 -3.10482 D2 0.01117 -0.00003 0.00506 -0.00038 0.00471 0.01588 D3 -2.93973 0.00015 0.01055 -0.00114 0.00941 -2.93032 D4 -0.77076 0.00005 0.01142 -0.00027 0.01112 -0.75964 D5 1.22264 0.00010 0.01173 -0.00049 0.01123 1.23387 D6 0.22212 0.00004 0.01189 -0.00151 0.01040 0.23252 D7 2.39109 -0.00006 0.01276 -0.00064 0.01211 2.40320 D8 -1.89870 -0.00001 0.01306 -0.00086 0.01223 -1.88647 D9 3.09162 0.00005 -0.00512 0.00080 -0.00432 3.08730 D10 0.97894 0.00003 -0.00472 0.00062 -0.00410 0.97484 D11 -1.07312 -0.00001 -0.00428 0.00039 -0.00389 -1.07701 D12 -2.91441 -0.00002 0.01177 0.00209 0.01385 -2.90056 D13 1.22449 -0.00001 0.01172 0.00251 0.01422 1.23871 D14 -0.81125 -0.00002 0.01142 0.00273 0.01414 -0.79710 D15 1.22612 0.00000 0.01098 0.00139 0.01237 1.23849 D16 -0.91816 0.00001 0.01093 0.00181 0.01274 -0.90542 D17 -2.95389 0.00000 0.01063 0.00204 0.01266 -2.94123 D18 -0.81000 -0.00002 0.01071 0.00159 0.01231 -0.79769 D19 -2.95428 -0.00001 0.01066 0.00201 0.01268 -2.94161 D20 1.29317 -0.00002 0.01036 0.00223 0.01260 1.30577 D21 -3.13277 0.00000 0.00523 0.00031 0.00554 -3.12722 D22 -1.01224 -0.00000 0.00454 0.00072 0.00527 -1.00697 D23 1.02366 0.00002 0.00458 0.00080 0.00538 1.02904 D24 -1.05375 0.00001 0.00455 0.00047 0.00502 -1.04873 D25 1.06678 0.00001 0.00386 0.00088 0.00474 1.07152 D26 3.10268 0.00003 0.00390 0.00096 0.00486 3.10754 D27 1.05946 -0.00001 0.00474 0.00081 0.00555 1.06501 D28 -3.10319 -0.00002 0.00405 0.00123 0.00527 -3.09792 D29 -1.06729 -0.00000 0.00408 0.00130 0.00539 -1.06190 D30 -2.92564 -0.00000 -0.00392 -0.00143 -0.00535 -2.93099 D31 0.23335 -0.00000 -0.00368 -0.00159 -0.00527 0.22809 D32 -0.75346 -0.00002 -0.00328 -0.00187 -0.00515 -0.75861 D33 2.40553 -0.00001 -0.00304 -0.00203 -0.00507 2.40046 D34 1.23547 -0.00002 -0.00328 -0.00187 -0.00514 1.23032 D35 -1.88873 -0.00002 -0.00304 -0.00202 -0.00506 -1.89379 D36 3.10534 -0.00003 0.00197 0.00180 0.00377 3.10911 D37 -1.04484 -0.00001 0.00244 0.00132 0.00377 -1.04107 D38 1.01873 -0.00001 0.00254 0.00162 0.00415 1.02288 D39 0.98358 -0.00001 0.00286 0.00129 0.00415 0.98773 D40 3.11658 0.00001 0.00333 0.00082 0.00416 3.12074 D41 -1.10303 0.00001 0.00342 0.00111 0.00454 -1.09850 D42 -1.04228 -0.00002 0.00288 0.00127 0.00414 -1.03814 D43 1.09072 0.00001 0.00335 0.00079 0.00415 1.09487 D44 -3.12889 0.00001 0.00344 0.00108 0.00453 -3.12437 D45 -3.11063 -0.00000 0.00005 -0.00017 -0.00012 -3.11075 D46 0.01431 -0.00001 -0.00016 -0.00002 -0.00018 0.01412 D47 -2.51693 0.00011 0.00763 0.01228 0.01991 -2.49702 D48 0.70183 0.00004 0.00690 0.01222 0.01912 0.72095 D49 1.63087 0.00010 0.00744 0.01302 0.02046 1.65132 D50 -1.43356 0.00003 0.00671 0.01295 0.01966 -1.41390 D51 -0.41100 0.00006 0.00699 0.01231 0.01929 -0.39171 D52 2.80775 -0.00001 0.00626 0.01224 0.01849 2.82625 D53 3.04465 -0.00001 0.00211 -0.00109 0.00101 3.04566 D54 -1.19106 -0.00002 0.00176 -0.00134 0.00042 -1.19064 D55 -1.10395 -0.00004 0.00189 -0.00182 0.00007 -1.10387 D56 0.94353 -0.00005 0.00154 -0.00206 -0.00052 0.94301 D57 0.94989 0.00001 0.00223 -0.00117 0.00106 0.95095 D58 2.99736 -0.00000 0.00188 -0.00141 0.00047 2.99783 D59 -3.06432 -0.00005 -0.00098 -0.00078 -0.00176 -3.06609 D60 0.00257 0.00000 -0.00028 -0.00075 -0.00103 0.00154 Item Value Threshold Converged? Maximum Force 0.000472 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.052750 0.010000 NO RMS Displacement 0.015742 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348279 0.000000 3 C 1.516062 2.359739 0.000000 4 O 1.213246 2.261366 2.428195 0.000000 5 C 2.373188 1.447037 3.707897 2.678608 0.000000 6 C 2.523495 3.697632 1.525959 2.836599 4.889648 7 C 3.641736 2.383354 4.720606 4.163544 1.521965 8 C 3.856642 4.880474 2.523004 4.292403 6.188156 9 C 4.894139 3.769404 6.126544 5.145927 2.535473 10 O 4.892210 6.021325 3.709531 5.102585 7.257170 11 O 4.311191 5.111074 2.851532 4.959862 6.493685 12 C 6.142820 4.894929 7.216159 6.548652 3.878634 13 N 5.228706 4.278343 6.558025 5.279938 2.966946 14 O 7.141194 5.959771 8.277044 7.429393 4.840901 15 O 6.491258 5.173733 7.394283 7.060069 4.403055 16 H 2.140805 2.510859 1.095031 3.193483 3.921797 17 H 2.132159 2.697762 1.097019 3.044180 4.032709 18 H 2.621772 2.078800 4.016974 2.605977 1.095445 19 H 2.670014 2.082979 4.071310 2.678916 1.091600 20 H 2.888730 4.028846 2.184398 3.046018 5.118890 21 H 2.668276 3.979210 2.162441 2.555709 4.970269 22 H 3.867317 2.600916 4.740729 4.532006 2.151376 23 H 3.916436 2.621708 4.804756 4.587763 2.159959 24 H 5.060697 4.084636 6.364302 5.150461 2.776140 25 H 5.680856 6.743154 4.388901 5.974203 8.034041 26 H 6.137038 5.232858 7.509239 6.083053 3.865058 27 H 5.507503 4.497759 6.719518 5.687488 3.386760 28 H 7.920686 6.685683 8.980126 8.286793 5.655370 6 7 8 9 10 6 C 0.000000 7 C 6.078666 0.000000 8 C 1.511222 7.241629 0.000000 9 C 7.400315 1.532839 8.642429 0.000000 10 O 2.370673 8.401541 1.355870 9.757722 0.000000 11 O 2.431499 7.363153 1.211930 8.822706 2.251521 12 C 8.591593 2.513179 9.730246 1.528702 10.908349 13 N 7.669795 2.469106 9.024611 1.472592 10.014607 14 O 9.628504 3.624588 10.778700 2.392869 11.962577 15 O 8.817233 2.922482 9.869612 2.439162 11.062907 16 H 2.183684 4.689606 2.888831 6.164295 4.040025 17 H 2.161333 4.882617 2.668971 6.307068 3.989553 18 H 5.076684 2.182203 6.372511 2.812447 7.421490 19 H 5.043129 2.179786 6.449525 2.818637 7.382715 20 H 1.095284 6.337345 2.134608 7.605195 2.519245 21 H 1.096958 6.293808 2.125996 7.495872 2.704855 22 H 6.187200 1.096653 7.198881 2.159480 8.443254 23 H 6.177449 1.096110 7.284792 2.157929 8.427233 24 H 7.576356 2.168862 8.828850 1.095006 9.936366 25 H 3.199049 9.108284 1.875802 10.505006 0.975413 26 H 8.586497 3.359492 9.963749 2.060949 10.935273 27 H 7.850092 2.732508 9.167562 2.050176 10.146263 28 H 10.374900 4.328091 11.475840 3.222366 12.684851 11 12 13 14 15 11 O 0.000000 12 C 9.776744 0.000000 13 N 9.373708 2.462997 0.000000 14 O 10.813675 1.357101 3.201838 0.000000 15 O 9.847208 1.212112 3.157201 2.254872 0.000000 16 H 3.059629 7.114962 6.564455 8.279892 7.115701 17 H 2.575288 7.295743 6.958919 8.281689 7.486172 18 H 6.685809 4.212202 3.355914 4.919686 4.953313 19 H 6.922092 4.235354 2.667565 5.207343 4.743967 20 H 3.191988 8.827451 7.674678 9.917889 9.013467 21 H 3.047015 8.782029 7.752434 9.714431 9.149303 22 H 7.151470 2.716894 3.411568 3.683123 3.059840 23 H 7.389620 2.738557 2.732459 4.043187 2.696568 24 H 9.017149 2.141974 2.079065 2.430124 3.261524 25 H 2.276114 11.597973 10.834390 12.654124 11.710022 26 H 10.329240 2.699350 1.018813 3.023750 3.508897 27 H 9.503498 2.614729 1.020278 3.558621 2.911705 28 H 11.450630 1.880570 3.960218 0.976332 2.285278 16 17 18 19 20 16 H 0.000000 17 H 1.743657 0.000000 18 H 4.482504 4.189538 0.000000 19 H 4.237297 4.631663 1.766388 0.000000 20 H 2.503289 3.078038 5.429267 5.047089 0.000000 21 H 3.078206 2.596501 4.931441 5.109797 1.742834 22 H 4.736480 4.654620 2.523077 3.074625 6.612935 23 H 4.525611 5.071454 3.083843 2.528502 6.322161 24 H 6.577595 6.454070 2.606578 3.154016 7.867470 25 H 4.640575 4.497302 8.196880 8.228065 3.439453 26 H 7.560732 7.889092 4.072690 3.555174 8.588168 27 H 6.562293 7.185840 4.019718 3.009566 7.769554 28 H 8.903529 8.956784 5.810390 6.031149 10.664369 21 22 23 24 25 21 H 0.000000 22 H 6.409341 0.000000 23 H 6.563083 1.756261 0.000000 24 H 7.522438 2.514493 3.067717 0.000000 25 H 3.549768 9.068833 9.114876 10.686696 0.000000 26 H 8.602122 4.191074 3.682069 2.338715 11.768760 27 H 8.060675 3.704854 2.572255 2.927348 10.952696 28 H 10.520523 4.304540 4.581753 3.386585 13.348341 26 27 28 26 H 0.000000 27 H 1.638220 0.000000 28 H 3.755919 4.132201 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374918 0.560976 -0.153917 2 8 0 0.219395 -0.104738 0.044691 3 6 0 2.566087 -0.352032 0.060506 4 8 0 1.435740 1.727262 -0.482616 5 6 0 -0.996571 0.647856 -0.176541 6 6 0 3.877910 0.423803 0.136329 7 6 0 -2.154293 -0.318563 0.028618 8 6 0 5.085601 -0.476423 0.014391 9 6 0 -3.514522 0.351013 -0.197304 10 8 0 6.226656 0.177791 0.343602 11 8 0 5.080800 -1.633553 -0.345888 12 6 0 -4.642710 -0.666222 -0.025976 13 7 0 -3.695695 1.476232 0.735212 14 8 0 -5.653709 -0.453644 -0.905985 15 8 0 -4.694565 -1.517107 0.835721 16 1 0 2.397830 -0.955015 0.958947 17 1 0 2.603928 -1.069257 -0.768714 18 1 0 -0.980654 1.057605 -1.192342 19 1 0 -1.036844 1.487333 0.520055 20 1 0 3.957156 1.000462 1.064139 21 1 0 3.921905 1.165715 -0.670484 22 1 0 -2.048425 -1.165528 -0.659925 23 1 0 -2.121738 -0.736274 1.041492 24 1 0 -3.569965 0.758721 -1.212064 25 1 0 6.951045 -0.461763 0.210698 26 1 0 -4.558379 1.975232 0.523656 27 1 0 -3.786667 1.115744 1.685338 28 1 0 -6.352374 -1.097132 -0.680123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9890137 0.1471962 0.1410536 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.5863079383 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807347784 A.U. after 11 cycles Convg = 0.8839D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000614065 RMS 0.000113152 Step number 29 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 7.25D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00041 0.00077 0.00142 0.00209 0.00300 Eigenvalues --- 0.00358 0.00773 0.01542 0.03041 0.03747 Eigenvalues --- 0.03892 0.03912 0.03996 0.04060 0.04213 Eigenvalues --- 0.04335 0.04451 0.04750 0.05011 0.05056 Eigenvalues --- 0.05310 0.05354 0.05457 0.05700 0.05971 Eigenvalues --- 0.06895 0.08264 0.09531 0.09733 0.11678 Eigenvalues --- 0.12224 0.13367 0.13707 0.13847 0.15869 Eigenvalues --- 0.16013 0.16028 0.16337 0.17087 0.19158 Eigenvalues --- 0.19583 0.21763 0.22061 0.22791 0.23521 Eigenvalues --- 0.24760 0.25088 0.25574 0.27123 0.27233 Eigenvalues --- 0.27599 0.27789 0.29039 0.30746 0.34250 Eigenvalues --- 0.34332 0.34349 0.34382 0.34424 0.34445 Eigenvalues --- 0.34528 0.34537 0.34584 0.35896 0.37516 Eigenvalues --- 0.38771 0.43694 0.44066 0.45684 0.50263 Eigenvalues --- 0.57394 0.76823 0.81925 0.84242 0.92544 Eigenvalues --- 0.93678 0.94332 1.207141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.262 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: -0.47509 3.42133 -2.27403 0.81150 -0.48215 DIIS coeff's: 0.02126 0.01596 -0.14777 0.06415 -0.17724 DIIS coeff's: 0.35350 -0.13566 0.00424 Cosine: 0.694 > 0.500 Length: 0.712 GDIIS step was calculated using 13 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01359144 RMS(Int)= 0.00007323 Iteration 2 RMS(Cart)= 0.00012624 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54788 0.00032 -0.00063 0.00020 -0.00044 2.54744 R2 2.86494 0.00016 -0.00059 0.00008 -0.00051 2.86443 R3 2.29270 -0.00009 -0.00008 0.00011 0.00003 2.29273 R4 2.73450 -0.00012 -0.00032 0.00032 -0.00001 2.73450 R5 2.88364 0.00010 0.00017 0.00031 0.00049 2.88413 R6 2.06931 0.00002 0.00024 -0.00013 0.00011 2.06942 R7 2.07306 -0.00012 -0.00037 0.00004 -0.00033 2.07273 R8 2.87610 -0.00008 -0.00013 0.00026 0.00013 2.87623 R9 2.07009 0.00001 0.00016 -0.00014 0.00002 2.07011 R10 2.06282 0.00010 -0.00015 0.00005 -0.00010 2.06272 R11 2.85580 0.00017 -0.00019 -0.00011 -0.00030 2.85549 R12 2.06979 -0.00001 0.00012 0.00002 0.00013 2.06992 R13 2.07295 -0.00002 0.00012 -0.00004 0.00007 2.07302 R14 2.89665 0.00002 -0.00032 0.00050 0.00017 2.89682 R15 2.07237 -0.00002 -0.00012 0.00010 -0.00002 2.07235 R16 2.07135 0.00001 0.00012 -0.00008 0.00005 2.07140 R17 2.56222 0.00014 -0.00022 0.00013 -0.00009 2.56213 R18 2.29022 0.00016 -0.00016 0.00000 -0.00015 2.29006 R19 2.88883 0.00013 -0.00028 0.00023 -0.00005 2.88878 R20 2.78280 -0.00004 0.00011 -0.00040 -0.00029 2.78251 R21 2.06926 0.00001 0.00017 -0.00010 0.00007 2.06933 R22 1.84326 0.00040 -0.00031 -0.00027 -0.00058 1.84268 R23 2.56455 -0.00007 0.00023 -0.00030 -0.00008 2.56447 R24 2.29056 0.00023 -0.00016 0.00004 -0.00012 2.29044 R25 1.92528 -0.00004 0.00004 0.00000 0.00004 1.92532 R26 1.92805 -0.00003 -0.00002 0.00009 0.00007 1.92812 R27 1.84500 0.00042 -0.00038 -0.00020 -0.00058 1.84442 A1 1.93391 0.00000 0.00053 0.00007 0.00060 1.93451 A2 2.16218 -0.00024 -0.00002 0.00014 0.00012 2.16230 A3 2.18688 0.00024 -0.00044 -0.00022 -0.00067 2.18622 A4 2.02735 -0.00061 0.00016 -0.00051 -0.00035 2.02701 A5 1.95658 -0.00015 -0.00062 -0.00004 -0.00066 1.95592 A6 1.90385 0.00011 -0.00027 0.00012 -0.00015 1.90370 A7 1.89012 0.00001 0.00087 -0.00018 0.00069 1.89081 A8 1.95119 -0.00009 -0.00142 0.00062 -0.00081 1.95039 A9 1.91804 0.00014 0.00056 -0.00070 -0.00013 1.91792 A10 1.83949 -0.00001 0.00104 0.00017 0.00121 1.84069 A11 1.86330 -0.00022 -0.00014 0.00012 -0.00003 1.86327 A12 1.90086 0.00010 -0.00017 -0.00027 -0.00044 1.90041 A13 1.91071 0.00014 0.00057 -0.00025 0.00032 1.91103 A14 1.95364 0.00008 -0.00043 0.00025 -0.00018 1.95347 A15 1.95437 -0.00003 0.00029 0.00003 0.00032 1.95469 A16 1.88034 -0.00006 -0.00010 0.00009 -0.00001 1.88034 A17 1.96073 -0.00015 0.00037 0.00004 0.00041 1.96115 A18 1.95193 0.00002 0.00005 -0.00000 0.00005 1.95198 A19 1.91963 0.00008 0.00017 0.00010 0.00027 1.91990 A20 1.90092 0.00007 -0.00037 -0.00037 -0.00074 1.90018 A21 1.88756 0.00003 -0.00051 0.00036 -0.00015 1.88741 A22 1.83802 -0.00004 0.00025 -0.00013 0.00013 1.83814 A23 1.95819 -0.00012 0.00023 0.00016 0.00039 1.95858 A24 1.90958 0.00000 -0.00012 0.00013 0.00001 1.90959 A25 1.92192 0.00007 -0.00011 -0.00008 -0.00019 1.92173 A26 1.90762 0.00005 -0.00018 0.00017 -0.00001 1.90761 A27 1.90606 0.00001 0.00030 -0.00051 -0.00021 1.90585 A28 1.85771 -0.00001 -0.00014 0.00012 -0.00001 1.85770 A29 1.94499 -0.00002 -0.00003 -0.00018 -0.00022 1.94477 A30 2.20133 -0.00015 0.00029 0.00017 0.00046 2.20179 A31 2.13673 0.00016 -0.00027 0.00003 -0.00024 2.13649 A32 1.92592 -0.00004 0.00008 -0.00067 -0.00059 1.92533 A33 1.92796 0.00003 0.00030 -0.00056 -0.00026 1.92771 A34 1.92214 -0.00004 0.00010 -0.00032 -0.00022 1.92193 A35 1.92483 0.00001 0.00072 0.00039 0.00111 1.92595 A36 1.89047 0.00003 -0.00078 0.00047 -0.00032 1.89015 A37 1.87141 0.00001 -0.00045 0.00075 0.00029 1.87170 A38 1.84995 0.00005 -0.00016 -0.00003 -0.00019 1.84975 A39 1.95291 0.00005 -0.00031 0.00075 0.00044 1.95335 A40 2.18752 -0.00020 0.00086 -0.00089 -0.00004 2.18748 A41 2.14014 0.00016 -0.00052 0.00019 -0.00032 2.13981 A42 1.92509 -0.00004 0.00001 0.00012 0.00012 1.92522 A43 1.90784 0.00002 -0.00041 0.00007 -0.00034 1.90750 A44 1.86599 0.00000 -0.00021 -0.00013 -0.00035 1.86564 A45 1.85444 0.00008 -0.00037 0.00007 -0.00030 1.85413 D1 -3.10482 -0.00021 -0.00184 -0.00044 -0.00229 -3.10711 D2 0.01588 -0.00009 0.00118 -0.00072 0.00047 0.01635 D3 -2.93032 0.00017 0.01938 -0.00125 0.01813 -2.91219 D4 -0.75964 0.00004 0.01692 -0.00039 0.01653 -0.74311 D5 1.23387 0.00009 0.01846 -0.00022 0.01824 1.25211 D6 0.23252 0.00006 0.01630 -0.00097 0.01532 0.24784 D7 2.40320 -0.00007 0.01383 -0.00012 0.01372 2.41691 D8 -1.88647 -0.00002 0.01538 0.00005 0.01543 -1.87104 D9 3.08730 0.00006 0.00495 0.00109 0.00604 3.09333 D10 0.97484 0.00004 0.00564 0.00087 0.00651 0.98135 D11 -1.07701 -0.00002 0.00554 0.00105 0.00659 -1.07042 D12 -2.90056 -0.00003 -0.00373 0.00332 -0.00042 -2.90098 D13 1.23871 -0.00003 -0.00357 0.00377 0.00021 1.23892 D14 -0.79710 -0.00004 -0.00402 0.00387 -0.00015 -0.79725 D15 1.23849 -0.00000 -0.00187 0.00273 0.00086 1.23935 D16 -0.90542 0.00001 -0.00170 0.00318 0.00148 -0.90394 D17 -2.94123 -0.00000 -0.00215 0.00328 0.00113 -2.94011 D18 -0.79769 -0.00002 -0.00264 0.00258 -0.00007 -0.79776 D19 -2.94161 -0.00002 -0.00247 0.00303 0.00056 -2.94105 D20 1.30577 -0.00003 -0.00293 0.00313 0.00020 1.30597 D21 -3.12722 -0.00001 0.00172 -0.00017 0.00155 -3.12567 D22 -1.00697 -0.00002 0.00155 0.00024 0.00180 -1.00517 D23 1.02904 0.00001 0.00126 0.00042 0.00168 1.03072 D24 -1.04873 0.00002 0.00118 -0.00029 0.00089 -1.04784 D25 1.07152 0.00001 0.00101 0.00013 0.00114 1.07267 D26 3.10754 0.00004 0.00071 0.00031 0.00102 3.10856 D27 1.06501 -0.00002 0.00095 0.00004 0.00099 1.06600 D28 -3.09792 -0.00003 0.00079 0.00045 0.00124 -3.09668 D29 -1.06190 -0.00000 0.00049 0.00064 0.00112 -1.06078 D30 -2.93099 0.00002 -0.00458 -0.00265 -0.00723 -2.93822 D31 0.22809 0.00001 -0.00389 -0.00352 -0.00740 0.22068 D32 -0.75861 -0.00001 -0.00452 -0.00290 -0.00742 -0.76603 D33 2.40046 -0.00001 -0.00383 -0.00376 -0.00759 2.39287 D34 1.23032 -0.00001 -0.00468 -0.00305 -0.00773 1.22259 D35 -1.89379 -0.00001 -0.00399 -0.00391 -0.00790 -1.90169 D36 3.10911 -0.00003 -0.00111 0.00095 -0.00016 3.10895 D37 -1.04107 -0.00003 0.00005 0.00062 0.00067 -1.04040 D38 1.02288 -0.00002 -0.00026 0.00100 0.00074 1.02362 D39 0.98773 0.00000 -0.00098 0.00056 -0.00042 0.98731 D40 3.12074 0.00001 0.00019 0.00023 0.00042 3.12115 D41 -1.09850 0.00001 -0.00012 0.00061 0.00048 -1.09801 D42 -1.03814 -0.00002 -0.00088 0.00060 -0.00028 -1.03842 D43 1.09487 -0.00001 0.00028 0.00027 0.00055 1.09542 D44 -3.12437 -0.00000 -0.00003 0.00065 0.00062 -3.12375 D45 -3.11075 -0.00001 0.00022 -0.00053 -0.00031 -3.11105 D46 0.01412 -0.00001 -0.00044 0.00031 -0.00014 0.01398 D47 -2.49702 0.00013 -0.01394 0.01796 0.00402 -2.49299 D48 0.72095 0.00004 -0.01432 0.01726 0.00294 0.72389 D49 1.65132 0.00011 -0.01486 0.01885 0.00399 1.65531 D50 -1.41390 0.00002 -0.01524 0.01815 0.00291 -1.41099 D51 -0.39171 0.00008 -0.01426 0.01746 0.00320 -0.38851 D52 2.82625 -0.00001 -0.01463 0.01675 0.00212 2.82837 D53 3.04566 -0.00003 0.00372 -0.00138 0.00233 3.04800 D54 -1.19064 -0.00003 0.00322 -0.00144 0.00178 -1.18886 D55 -1.10387 -0.00005 0.00451 -0.00234 0.00217 -1.10171 D56 0.94301 -0.00006 0.00401 -0.00240 0.00162 0.94462 D57 0.95095 -0.00000 0.00370 -0.00113 0.00256 0.95351 D58 2.99783 -0.00001 0.00320 -0.00119 0.00201 2.99984 D59 -3.06609 -0.00005 -0.00027 -0.00155 -0.00182 -3.06791 D60 0.00154 0.00001 0.00016 -0.00092 -0.00076 0.00078 Item Value Threshold Converged? Maximum Force 0.000614 0.002500 YES RMS Force 0.000113 0.001667 YES Maximum Displacement 0.062108 0.010000 NO RMS Displacement 0.013604 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348047 0.000000 3 C 1.515791 2.359808 0.000000 4 O 1.213260 2.261243 2.427549 0.000000 5 C 2.372736 1.447034 3.707722 2.678090 0.000000 6 C 2.522924 3.695501 1.526216 2.836703 4.887168 7 C 3.641574 2.383386 4.721123 4.163368 1.522036 8 C 3.856330 4.880947 2.523434 4.290853 6.188196 9 C 4.894248 3.769707 6.127138 5.146079 2.535937 10 O 4.891278 6.019935 3.710447 5.100534 7.254604 11 O 4.311828 5.114968 2.851693 4.958297 6.497745 12 C 6.142358 4.894432 7.216249 6.548523 3.878597 13 N 5.227100 4.278769 6.557017 5.276403 2.966753 14 O 7.140387 5.957977 8.276151 7.430261 4.840487 15 O 6.490736 5.173961 7.394755 7.058959 4.403206 16 H 2.140501 2.505144 1.095087 3.195894 3.917089 17 H 2.132304 2.706801 1.096843 3.039005 4.040192 18 H 2.623481 2.078487 4.018275 2.610073 1.095457 19 H 2.667085 2.083161 4.068873 2.673353 1.091545 20 H 2.888282 4.020865 2.184716 3.051407 5.110598 21 H 2.667921 3.980468 2.162892 2.552629 4.970900 22 H 3.868282 2.600114 4.742298 4.534460 2.151435 23 H 3.915198 2.622375 4.804587 4.585097 2.159906 24 H 5.061850 4.084612 6.365525 5.153170 2.776839 25 H 5.679807 6.742783 4.389382 5.971392 8.032693 26 H 6.136709 5.233927 7.509178 6.081453 3.865898 27 H 5.503236 4.496636 6.716045 5.680314 3.384826 28 H 7.918867 6.682996 8.978162 8.286640 5.654248 6 7 8 9 10 6 C 0.000000 7 C 6.075953 0.000000 8 C 1.511063 7.243282 0.000000 9 C 7.397957 1.532931 8.644064 0.000000 10 O 2.370324 8.399561 1.355821 9.755498 0.000000 11 O 2.431562 7.371064 1.211849 8.830522 2.251264 12 C 8.588451 2.512716 9.732171 1.528674 10.905930 13 N 7.661242 2.468841 9.019727 1.472441 10.004300 14 O 9.627366 3.623257 10.781852 2.393163 11.962550 15 O 8.811657 2.922657 9.870222 2.439059 11.057944 16 H 2.183381 4.681292 2.889140 6.157361 4.042929 17 H 2.161336 4.896684 2.669436 6.319376 3.989165 18 H 5.081655 2.182150 6.378184 2.812442 7.426364 19 H 5.033312 2.180035 6.442329 2.819868 7.371545 20 H 1.095355 6.324106 2.133978 7.593088 2.520812 21 H 1.096997 6.296852 2.125772 7.498835 2.700834 22 H 6.189748 1.096642 7.206039 2.159545 8.447929 23 H 6.169231 1.096136 7.282101 2.157878 8.419327 24 H 7.578790 2.168813 8.834210 1.095041 9.939434 25 H 3.198391 9.108612 1.875408 10.505045 0.975104 26 H 8.579872 3.359470 9.960384 2.060914 10.926604 27 H 7.835418 2.731098 9.157395 2.049837 10.129183 28 H 10.372037 4.326088 11.477749 3.222202 12.683209 11 12 13 14 15 11 O 0.000000 12 C 9.786150 0.000000 13 N 9.375941 2.463805 0.000000 14 O 10.822838 1.357061 3.205138 0.000000 15 O 9.857201 1.212047 3.156877 2.254582 0.000000 16 H 3.057715 7.105005 6.560827 8.268320 7.105633 17 H 2.577290 7.310720 6.968083 8.293441 7.504770 18 H 6.692808 4.211956 3.354881 4.918737 4.953514 19 H 6.920040 4.236178 2.668329 5.209034 4.744160 20 H 3.189913 8.811789 7.657147 9.905876 8.992576 21 H 3.049469 8.786000 7.745249 9.721545 9.150767 22 H 7.164158 2.716100 3.411329 3.680020 3.060472 23 H 7.395391 2.737940 2.732271 4.042154 2.696257 24 H 9.026658 2.141739 2.079176 2.429610 3.261469 25 H 2.275528 11.598512 10.826357 12.656598 11.708759 26 H 10.332618 2.699498 1.018833 3.027893 3.507111 27 H 9.502253 2.616226 1.020317 3.563218 2.911697 28 H 11.459271 1.880109 3.963370 0.976026 2.284516 16 17 18 19 20 16 H 0.000000 17 H 1.744364 0.000000 18 H 4.478326 4.193771 0.000000 19 H 4.235830 4.635334 1.766351 0.000000 20 H 2.502441 3.078061 5.431753 5.032309 0.000000 21 H 3.078148 2.596840 4.941308 5.098836 1.743004 22 H 4.724718 4.671140 2.523418 3.074761 6.604404 23 H 4.517718 5.088002 3.083759 2.528261 6.300512 24 H 6.570647 6.463860 2.606838 3.155852 7.862701 25 H 4.642748 4.496873 8.201991 8.218311 3.439829 26 H 7.557712 7.898403 4.073146 3.557107 8.573128 27 H 6.556986 7.195019 4.017408 3.007959 7.743366 28 H 8.890034 8.968963 5.808827 6.032207 10.649247 21 22 23 24 25 21 H 0.000000 22 H 6.420808 0.000000 23 H 6.559456 1.756265 0.000000 24 H 7.531397 2.514216 3.067619 0.000000 25 H 3.546573 9.075827 9.110033 10.691347 0.000000 26 H 8.597199 4.191090 3.681466 2.339855 11.762196 27 H 8.046659 3.703769 2.570676 2.927398 10.938494 28 H 10.526486 4.300558 4.580002 3.385720 13.349545 26 27 28 26 H 0.000000 27 H 1.638055 0.000000 28 H 3.759739 4.137052 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374436 0.555550 -0.166555 2 8 0 0.218885 -0.110233 0.030084 3 6 0 2.565603 -0.358104 0.043164 4 8 0 1.435842 1.723867 -0.487905 5 6 0 -0.996540 0.645130 -0.184569 6 6 0 3.874233 0.420467 0.146355 7 6 0 -2.155325 -0.319111 0.025306 8 6 0 5.086318 -0.473077 0.020898 9 6 0 -3.515512 0.352489 -0.195427 10 8 0 6.222388 0.182084 0.364934 11 8 0 5.089123 -1.625771 -0.353090 12 6 0 -4.643902 -0.663681 -0.019423 13 7 0 -3.690566 1.478610 0.736930 14 8 0 -5.656247 -0.453857 -0.898484 15 8 0 -4.694423 -1.512479 0.844318 16 1 0 2.390465 -0.976663 0.929690 17 1 0 2.614402 -1.060060 -0.798229 18 1 0 -0.984454 1.055191 -1.200310 19 1 0 -1.031703 1.484419 0.512444 20 1 0 3.942395 0.980242 1.085402 21 1 0 3.924190 1.177119 -0.646352 22 1 0 -2.053572 -1.166562 -0.663242 23 1 0 -2.119555 -0.736436 1.038259 24 1 0 -3.574424 0.759293 -1.210393 25 1 0 6.950028 -0.452661 0.229039 26 1 0 -4.554391 1.977737 0.530292 27 1 0 -3.776258 1.118764 1.687832 28 1 0 -6.353570 -1.097516 -0.670295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9912264 0.1471634 0.1410770 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.6221756727 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807350812 A.U. after 10 cycles Convg = 0.7396D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000710741 RMS 0.000147742 Step number 30 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 4.68D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00044 0.00084 0.00144 0.00213 0.00290 Eigenvalues --- 0.00349 0.00758 0.01532 0.02918 0.03734 Eigenvalues --- 0.03794 0.03902 0.03987 0.04052 0.04205 Eigenvalues --- 0.04362 0.04477 0.04749 0.05016 0.05056 Eigenvalues --- 0.05303 0.05347 0.05437 0.05717 0.05969 Eigenvalues --- 0.06873 0.08268 0.09557 0.09753 0.11678 Eigenvalues --- 0.12225 0.13302 0.13702 0.13810 0.15872 Eigenvalues --- 0.16013 0.16032 0.16296 0.17099 0.19228 Eigenvalues --- 0.19591 0.21762 0.22063 0.22772 0.23484 Eigenvalues --- 0.24753 0.25088 0.25551 0.27053 0.27329 Eigenvalues --- 0.27486 0.27798 0.28995 0.30697 0.34243 Eigenvalues --- 0.34338 0.34352 0.34393 0.34417 0.34445 Eigenvalues --- 0.34518 0.34543 0.34587 0.35798 0.37381 Eigenvalues --- 0.38747 0.42524 0.43688 0.44069 0.48457 Eigenvalues --- 0.56797 0.73595 0.76827 0.84280 0.92472 Eigenvalues --- 0.93650 0.94335 1.096261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.46789 -0.91367 0.66029 -0.42318 -0.00979 DIIS coeff's: 0.21845 Cosine: 0.994 > 0.500 Length: 0.968 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00712200 RMS(Int)= 0.00005303 Iteration 2 RMS(Cart)= 0.00007037 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54744 0.00049 0.00014 -0.00004 0.00010 2.54754 R2 2.86443 0.00036 0.00012 0.00025 0.00036 2.86480 R3 2.29273 -0.00003 -0.00006 0.00004 -0.00002 2.29270 R4 2.73450 -0.00009 0.00009 0.00013 0.00022 2.73472 R5 2.88413 -0.00002 -0.00005 0.00006 0.00001 2.88414 R6 2.06942 -0.00007 0.00001 -0.00013 -0.00012 2.06930 R7 2.07273 0.00000 -0.00005 0.00010 0.00004 2.07278 R8 2.87623 -0.00012 -0.00013 0.00001 -0.00011 2.87612 R9 2.07011 0.00002 0.00003 -0.00011 -0.00008 2.07004 R10 2.06272 0.00012 0.00002 0.00006 0.00008 2.06280 R11 2.85549 0.00024 0.00014 0.00004 0.00018 2.85567 R12 2.06992 -0.00002 -0.00004 0.00010 0.00006 2.06999 R13 2.07302 -0.00005 -0.00001 -0.00010 -0.00011 2.07291 R14 2.89682 0.00001 -0.00012 0.00061 0.00049 2.89731 R15 2.07235 -0.00001 -0.00006 0.00011 0.00006 2.07241 R16 2.07140 0.00001 0.00003 0.00001 0.00004 2.07144 R17 2.56213 0.00025 0.00009 -0.00023 -0.00015 2.56198 R18 2.29006 0.00030 0.00000 0.00004 0.00005 2.29011 R19 2.88878 0.00015 0.00016 0.00020 0.00036 2.88913 R20 2.78251 -0.00001 -0.00005 -0.00029 -0.00033 2.78218 R21 2.06933 -0.00001 0.00006 -0.00019 -0.00013 2.06920 R22 1.84268 0.00068 0.00016 -0.00006 0.00010 1.84278 R23 2.56447 -0.00004 0.00011 -0.00090 -0.00079 2.56368 R24 2.29044 0.00038 0.00001 0.00015 0.00017 2.29060 R25 1.92532 -0.00004 -0.00002 0.00008 0.00006 1.92537 R26 1.92812 -0.00004 -0.00001 0.00005 0.00004 1.92816 R27 1.84442 0.00071 0.00014 0.00005 0.00019 1.84461 A1 1.93451 -0.00006 -0.00010 0.00002 -0.00008 1.93443 A2 2.16230 -0.00030 -0.00019 -0.00016 -0.00034 2.16196 A3 2.18622 0.00035 0.00028 0.00015 0.00043 2.18665 A4 2.02701 -0.00051 -0.00035 -0.00021 -0.00056 2.02645 A5 1.95592 -0.00011 -0.00016 0.00039 0.00023 1.95615 A6 1.90370 0.00010 -0.00001 0.00010 0.00009 1.90380 A7 1.89081 -0.00002 0.00019 -0.00055 -0.00036 1.89045 A8 1.95039 -0.00002 -0.00018 0.00040 0.00022 1.95060 A9 1.91792 0.00010 0.00015 -0.00037 -0.00021 1.91770 A10 1.84069 -0.00005 0.00003 -0.00003 0.00000 1.84069 A11 1.86327 -0.00024 -0.00019 0.00001 -0.00018 1.86309 A12 1.90041 0.00015 0.00020 0.00004 0.00024 1.90065 A13 1.91103 0.00010 0.00003 -0.00006 -0.00003 1.91100 A14 1.95347 0.00007 0.00000 0.00022 0.00023 1.95370 A15 1.95469 -0.00001 -0.00002 -0.00022 -0.00024 1.95445 A16 1.88034 -0.00007 -0.00001 0.00001 -0.00001 1.88033 A17 1.96115 -0.00020 -0.00012 0.00006 -0.00006 1.96108 A18 1.95198 -0.00001 -0.00012 0.00011 -0.00001 1.95197 A19 1.91990 0.00008 0.00023 -0.00017 0.00006 1.91996 A20 1.90018 0.00012 0.00009 -0.00038 -0.00029 1.89989 A21 1.88741 0.00007 -0.00010 0.00051 0.00041 1.88782 A22 1.83814 -0.00005 0.00004 -0.00013 -0.00009 1.83805 A23 1.95858 -0.00018 -0.00015 0.00005 -0.00011 1.95847 A24 1.90959 0.00001 0.00003 -0.00022 -0.00020 1.90939 A25 1.92173 0.00010 0.00009 0.00006 0.00015 1.92188 A26 1.90761 0.00008 0.00000 0.00022 0.00023 1.90784 A27 1.90585 0.00002 0.00004 -0.00033 -0.00029 1.90556 A28 1.85770 -0.00002 -0.00000 0.00024 0.00024 1.85794 A29 1.94477 0.00000 -0.00003 0.00005 0.00002 1.94479 A30 2.20179 -0.00023 -0.00008 0.00004 -0.00003 2.20176 A31 2.13649 0.00023 0.00011 -0.00009 0.00002 2.13651 A32 1.92533 -0.00001 0.00007 -0.00107 -0.00100 1.92433 A33 1.92771 0.00007 0.00014 -0.00054 -0.00040 1.92731 A34 1.92193 -0.00005 -0.00005 -0.00012 -0.00017 1.92176 A35 1.92595 -0.00007 0.00010 0.00051 0.00060 1.92655 A36 1.89015 0.00006 -0.00015 0.00059 0.00044 1.89058 A37 1.87170 0.00001 -0.00011 0.00071 0.00060 1.87230 A38 1.84975 0.00010 0.00007 0.00012 0.00019 1.84994 A39 1.95335 -0.00001 -0.00025 0.00145 0.00120 1.95454 A40 2.18748 -0.00023 0.00022 -0.00168 -0.00146 2.18602 A41 2.13981 0.00025 0.00005 0.00030 0.00035 2.14016 A42 1.92522 -0.00006 -0.00016 0.00048 0.00032 1.92554 A43 1.90750 0.00004 0.00011 -0.00063 -0.00052 1.90699 A44 1.86564 0.00001 -0.00001 -0.00024 -0.00025 1.86539 A45 1.85413 0.00014 0.00006 0.00024 0.00030 1.85443 D1 -3.10711 -0.00009 -0.00060 0.00049 -0.00011 -3.10721 D2 0.01635 -0.00014 -0.00112 0.00124 0.00012 0.01646 D3 -2.91219 0.00002 0.00175 0.00121 0.00296 -2.90924 D4 -0.74311 -0.00001 0.00139 0.00206 0.00346 -0.73966 D5 1.25211 -0.00003 0.00152 0.00179 0.00332 1.25543 D6 0.24784 0.00007 0.00229 0.00045 0.00274 0.25058 D7 2.41691 0.00005 0.00194 0.00131 0.00324 2.42016 D8 -1.87104 0.00003 0.00207 0.00104 0.00310 -1.86794 D9 3.09333 0.00006 0.00065 -0.00114 -0.00049 3.09285 D10 0.98135 0.00003 0.00065 -0.00144 -0.00079 0.98056 D11 -1.07042 -0.00004 0.00053 -0.00143 -0.00090 -1.07132 D12 -2.90098 -0.00000 -0.00296 0.00579 0.00283 -2.89815 D13 1.23892 0.00000 -0.00289 0.00616 0.00327 1.24219 D14 -0.79725 0.00001 -0.00301 0.00636 0.00335 -0.79390 D15 1.23935 -0.00004 -0.00269 0.00507 0.00238 1.24173 D16 -0.90394 -0.00004 -0.00262 0.00544 0.00282 -0.90112 D17 -2.94011 -0.00002 -0.00274 0.00564 0.00290 -2.93721 D18 -0.79776 -0.00003 -0.00272 0.00510 0.00238 -0.79538 D19 -2.94105 -0.00003 -0.00265 0.00547 0.00282 -2.93823 D20 1.30597 -0.00001 -0.00277 0.00567 0.00290 1.30887 D21 -3.12567 -0.00005 -0.00073 0.00053 -0.00020 -3.12587 D22 -1.00517 -0.00006 -0.00081 0.00069 -0.00012 -1.00529 D23 1.03072 -0.00002 -0.00074 0.00089 0.00015 1.03087 D24 -1.04784 0.00003 -0.00061 0.00072 0.00011 -1.04772 D25 1.07267 0.00002 -0.00069 0.00088 0.00019 1.07286 D26 3.10856 0.00006 -0.00062 0.00108 0.00046 3.10902 D27 1.06600 -0.00001 -0.00064 0.00073 0.00010 1.06610 D28 -3.09668 -0.00002 -0.00071 0.00089 0.00018 -3.09650 D29 -1.06078 0.00001 -0.00065 0.00109 0.00044 -1.06034 D30 -2.93822 0.00005 0.00019 -0.00326 -0.00307 -2.94129 D31 0.22068 0.00003 -0.00007 -0.00340 -0.00347 0.21721 D32 -0.76603 -0.00001 0.00000 -0.00334 -0.00334 -0.76937 D33 2.39287 -0.00003 -0.00025 -0.00349 -0.00374 2.38913 D34 1.22259 0.00003 0.00004 -0.00343 -0.00339 1.21921 D35 -1.90169 0.00001 -0.00021 -0.00357 -0.00379 -1.90548 D36 3.10895 -0.00001 -0.00173 0.00188 0.00015 3.10910 D37 -1.04040 -0.00005 -0.00147 0.00144 -0.00003 -1.04043 D38 1.02362 -0.00004 -0.00155 0.00190 0.00035 1.02397 D39 0.98731 0.00004 -0.00167 0.00198 0.00031 0.98763 D40 3.12115 -0.00000 -0.00140 0.00153 0.00013 3.12128 D41 -1.09801 0.00001 -0.00149 0.00200 0.00051 -1.09750 D42 -1.03842 0.00002 -0.00169 0.00175 0.00006 -1.03836 D43 1.09542 -0.00003 -0.00143 0.00130 -0.00012 1.09530 D44 -3.12375 -0.00002 -0.00151 0.00177 0.00026 -3.12349 D45 -3.11105 -0.00003 -0.00021 -0.00023 -0.00043 -3.11149 D46 0.01398 -0.00001 0.00004 -0.00009 -0.00005 0.01393 D47 -2.49299 0.00012 -0.00539 0.02661 0.02122 -2.47177 D48 0.72389 0.00006 -0.00557 0.02548 0.01991 0.74380 D49 1.65531 0.00009 -0.00567 0.02767 0.02200 1.67731 D50 -1.41099 0.00002 -0.00586 0.02654 0.02069 -1.39031 D51 -0.38851 0.00008 -0.00550 0.02618 0.02068 -0.36783 D52 2.82837 0.00002 -0.00569 0.02506 0.01937 2.84774 D53 3.04800 -0.00005 0.00012 -0.00249 -0.00238 3.04562 D54 -1.18886 -0.00004 0.00008 -0.00287 -0.00280 -1.19165 D55 -1.10171 -0.00006 0.00036 -0.00386 -0.00351 -1.10521 D56 0.94462 -0.00005 0.00032 -0.00425 -0.00392 0.94070 D57 0.95351 -0.00002 0.00017 -0.00247 -0.00231 0.95120 D58 2.99984 -0.00002 0.00013 -0.00286 -0.00272 2.99712 D59 -3.06791 -0.00002 -0.00007 -0.00211 -0.00218 -3.07008 D60 0.00078 0.00002 0.00012 -0.00112 -0.00100 -0.00022 Item Value Threshold Converged? Maximum Force 0.000711 0.002500 YES RMS Force 0.000148 0.001667 YES Maximum Displacement 0.036831 0.010000 NO RMS Displacement 0.007123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348102 0.000000 3 C 1.515984 2.359947 0.000000 4 O 1.213247 2.261074 2.427981 0.000000 5 C 2.372469 1.447152 3.707770 2.677148 0.000000 6 C 2.523286 3.695453 1.526221 2.837986 4.887029 7 C 3.641302 2.383271 4.721232 4.162422 1.521975 8 C 3.856352 4.881094 2.523466 4.291128 6.188101 9 C 4.894083 3.769852 6.127395 5.145052 2.536010 10 O 4.891555 6.020273 3.710718 5.101141 7.254635 11 O 4.311351 5.114852 2.851322 4.957816 6.497410 12 C 6.141635 4.893784 7.215789 6.547213 3.878246 13 N 5.226404 4.278299 6.556569 5.275016 2.966313 14 O 7.132909 5.949978 8.266665 7.424486 4.835953 15 O 6.494644 5.178599 7.400755 7.060448 4.405547 16 H 2.140690 2.504112 1.095026 3.196912 3.916434 17 H 2.132223 2.708170 1.096867 3.038135 4.041135 18 H 2.622968 2.078732 4.018213 2.608564 1.095416 19 H 2.667065 2.083272 4.068938 2.672871 1.091585 20 H 2.890186 4.020931 2.184740 3.056183 5.111233 21 H 2.667046 3.980075 2.162897 2.551461 4.969874 22 H 3.867781 2.599825 4.742263 4.533286 2.151262 23 H 3.915309 2.622399 4.805038 4.584633 2.159977 24 H 5.061552 4.084741 6.365638 5.151981 2.776895 25 H 5.680010 6.743217 4.389693 5.971701 8.032777 26 H 6.135074 5.232978 7.508026 6.078631 3.864743 27 H 5.504769 4.497960 6.717728 5.681387 3.386140 28 H 7.912069 6.675771 8.969340 8.281398 5.650405 6 7 8 9 10 6 C 0.000000 7 C 6.075727 0.000000 8 C 1.511158 7.243454 0.000000 9 C 7.397891 1.533190 8.644274 0.000000 10 O 2.370357 8.399847 1.355744 9.755763 0.000000 11 O 2.431650 7.371170 1.211873 8.830667 2.251227 12 C 8.587705 2.512206 9.731817 1.528864 10.905690 13 N 7.660017 2.468568 9.019062 1.472264 10.003756 14 O 9.619327 3.616753 10.771703 2.393947 11.953840 15 O 8.815768 2.926887 9.876835 2.438402 11.063560 16 H 2.183492 4.680209 2.890396 6.156644 4.045059 17 H 2.161203 4.898365 2.668314 6.320990 3.987866 18 H 5.082028 2.182227 6.377871 2.812565 7.426034 19 H 5.032703 2.179843 6.442117 2.819720 7.371536 20 H 1.095389 6.323725 2.133870 7.593261 2.521816 21 H 1.096939 6.296271 2.126117 7.498119 2.699648 22 H 6.189813 1.096673 7.206217 2.159961 8.448154 23 H 6.168786 1.096157 7.282710 2.157904 8.420128 24 H 7.579074 2.168866 8.834209 1.094973 9.939433 25 H 3.198572 9.109100 1.875505 10.505475 0.975156 26 H 8.577759 3.359399 9.958828 2.060999 10.924983 27 H 7.836146 2.731636 9.159052 2.049339 10.131178 28 H 10.364424 4.320674 11.468191 3.223038 12.675003 11 12 13 14 15 11 O 0.000000 12 C 9.785745 0.000000 13 N 9.375320 2.464335 0.000000 14 O 10.810007 1.356641 3.218160 0.000000 15 O 9.865980 1.212135 3.147750 2.254498 0.000000 16 H 3.058148 7.103136 6.559987 8.257921 7.109861 17 H 2.575909 7.311953 6.968828 8.282175 7.515402 18 H 6.692047 4.211972 3.354514 4.912790 4.957384 19 H 6.919704 4.235767 2.667634 5.210013 4.741952 20 H 3.189025 8.810698 7.656449 9.900534 8.993529 21 H 3.051007 8.785131 7.742477 9.713733 9.154608 22 H 7.164176 2.715686 3.411243 3.666042 3.071301 23 H 7.396201 2.736911 2.731670 4.037915 2.697729 24 H 9.026347 2.142178 2.079415 2.427318 3.263219 25 H 2.275674 11.598489 10.826061 12.646689 11.715764 26 H 10.331285 2.701958 1.018862 3.048588 3.498227 27 H 9.503928 2.614750 1.020337 3.575386 2.897216 28 H 11.447158 1.880020 3.974321 0.976125 2.284803 16 17 18 19 20 16 H 0.000000 17 H 1.744335 0.000000 18 H 4.477468 4.194097 0.000000 19 H 4.235839 4.636094 1.766346 0.000000 20 H 2.501701 3.077806 5.433571 5.032802 0.000000 21 H 3.077986 2.597852 4.941212 5.096334 1.742923 22 H 4.722945 4.672831 2.523451 3.074557 6.604043 23 H 4.517157 5.090420 3.083890 2.528005 6.299200 24 H 6.569674 6.464922 2.607005 3.155910 7.863783 25 H 4.645007 4.495512 8.201488 8.218444 3.440476 26 H 7.556478 7.898437 4.071653 3.555419 8.571719 27 H 6.558362 7.197903 4.018486 3.009494 7.744259 28 H 8.880075 8.958730 5.803881 6.033118 10.643828 21 22 23 24 25 21 H 0.000000 22 H 6.421372 0.000000 23 H 6.558373 1.756466 0.000000 24 H 7.531339 2.514287 3.067527 0.000000 25 H 3.546123 9.076174 9.111277 10.691294 0.000000 26 H 8.593244 4.191376 3.681501 2.339670 11.760857 27 H 8.045648 3.704073 2.570953 2.927174 10.940851 28 H 10.519261 4.288578 4.576234 3.384308 13.340215 26 27 28 26 H 0.000000 27 H 1.637946 0.000000 28 H 3.777594 4.147385 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373948 0.554671 -0.168069 2 8 0 0.218290 -0.110337 0.030925 3 6 0 2.565087 -0.358774 0.044098 4 8 0 1.435053 1.722072 -0.492735 5 6 0 -0.996722 0.645349 -0.185717 6 6 0 3.873626 0.419765 0.148764 7 6 0 -2.155933 -0.317760 0.026554 8 6 0 5.085843 -0.473548 0.021809 9 6 0 -3.515952 0.354271 -0.195697 10 8 0 6.222257 0.182145 0.363380 11 8 0 5.088264 -1.626644 -0.351020 12 6 0 -4.644073 -0.661954 -0.016667 13 7 0 -3.689701 1.482430 0.734159 14 8 0 -5.645282 -0.472429 -0.912287 15 8 0 -4.702033 -1.495368 0.861589 16 1 0 2.388582 -0.977121 0.930424 17 1 0 2.615157 -1.060908 -0.797102 18 1 0 -0.984398 1.053204 -1.202299 19 1 0 -1.031546 1.486187 0.509507 20 1 0 3.941837 0.977554 1.089028 21 1 0 3.923378 1.178154 -0.642214 22 1 0 -2.054462 -1.166869 -0.660038 23 1 0 -2.120603 -0.732531 1.040594 24 1 0 -3.574654 0.758312 -1.211704 25 1 0 6.949962 -0.452519 0.227084 26 1 0 -4.551984 1.983445 0.525515 27 1 0 -3.778034 1.124064 1.685400 28 1 0 -6.342674 -1.115618 -0.682564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9874548 0.1471839 0.1411463 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.6301007091 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807361346 A.U. after 10 cycles Convg = 0.9052D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000651784 RMS 0.000131415 Step number 31 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.80D+00 RLast= 5.33D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -0.02871 0.00024 0.00096 0.00138 0.00185 Eigenvalues --- 0.00223 0.00346 0.01013 0.01472 0.02871 Eigenvalues --- 0.03718 0.03757 0.03916 0.03971 0.04077 Eigenvalues --- 0.04218 0.04455 0.04700 0.04770 0.05013 Eigenvalues --- 0.05141 0.05331 0.05386 0.05532 0.05727 Eigenvalues --- 0.06685 0.06877 0.08273 0.09698 0.10106 Eigenvalues --- 0.11700 0.12282 0.13173 0.13708 0.13944 Eigenvalues --- 0.15958 0.16017 0.16117 0.16783 0.17082 Eigenvalues --- 0.19333 0.19728 0.21729 0.22121 0.22951 Eigenvalues --- 0.24133 0.24725 0.25138 0.25681 0.26810 Eigenvalues --- 0.27402 0.27729 0.28955 0.29476 0.30584 Eigenvalues --- 0.34238 0.34335 0.34348 0.34400 0.34440 Eigenvalues --- 0.34446 0.34531 0.34575 0.34675 0.36031 Eigenvalues --- 0.37585 0.38561 0.43568 0.44063 0.47148 Eigenvalues --- 0.55299 0.66375 0.76824 0.84183 0.92080 Eigenvalues --- 0.93653 0.94306 1.012191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.028712 Eigenvector: 1 R1 0.09193 R2 0.23937 R3 -0.01823 R4 0.03296 R5 -0.03188 R6 -0.04624 R7 0.02239 R8 -0.07557 R9 -0.01267 R10 0.05815 R11 0.15490 R12 -0.00499 R13 -0.04763 R14 0.02679 R15 -0.00600 R16 0.01341 R17 -0.06776 R18 0.04325 R19 0.15447 R20 0.00846 R21 -0.01285 R22 0.16980 R23 -0.19921 R24 0.06183 R25 0.01530 R26 0.00681 R27 0.17786 A1 -0.07361 A2 -0.19995 A3 0.27445 A4 -0.21893 A5 0.12204 A6 0.02828 A7 -0.14362 A8 0.03097 A9 0.01449 A10 -0.06984 A11 -0.08515 A12 0.13416 A13 0.00867 A14 0.09602 A15 -0.10133 A16 -0.04526 A17 -0.12512 A18 -0.00546 A19 0.03215 A20 0.05062 A21 0.09739 A22 -0.03969 A23 -0.12612 A24 -0.01210 A25 0.07000 A26 0.07551 A27 0.02037 A28 -0.02169 A29 0.06147 A30 -0.10528 A31 0.04510 A32 -0.00918 A33 0.00844 A34 0.00438 A35 0.00997 A36 0.02527 A37 -0.03914 A38 0.11974 A39 0.02789 A40 -0.14775 A41 0.11995 A42 0.05061 A43 0.00776 A44 -0.01053 A45 0.12684 D1 -0.15154 D2 -0.09615 D3 0.01086 D4 0.15607 D5 0.01245 D6 -0.03949 D7 0.10571 D8 -0.03791 D9 0.10250 D10 -0.03753 D11 -0.06550 D12 0.04707 D13 0.07757 D14 0.10971 D15 -0.10265 D16 -0.07216 D17 -0.04002 D18 -0.04424 D19 -0.01375 D20 0.01839 D21 -0.10991 D22 -0.10625 D23 -0.09917 D24 0.05465 D25 0.05831 D26 0.06539 D27 -0.00763 D28 -0.00397 D29 0.00311 D30 0.08089 D31 -0.00589 D32 0.02386 D33 -0.06292 D34 0.05370 D35 -0.03308 D36 -0.04401 D37 -0.03196 D38 -0.07228 D39 0.00237 D40 0.01442 D41 -0.02589 D42 -0.02526 D43 -0.01321 D44 -0.05353 D45 -0.06213 D46 0.01917 D47 -0.11029 D48 -0.11799 D49 -0.12144 D50 -0.12914 D51 -0.09469 D52 -0.10240 D53 -0.12091 D54 -0.09955 D55 -0.12010 D56 -0.09874 D57 -0.10720 D58 -0.08584 D59 -0.04608 D60 -0.05163 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.49214 -3.12280 1.63066 Cosine: 0.760 > 0.500 Length: 0.830 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03964280 RMS(Int)= 0.00098641 Iteration 2 RMS(Cart)= 0.00135204 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54754 0.00050 0.00087 0.00370 0.00457 2.55212 R2 2.86480 0.00024 0.00138 0.00378 0.00516 2.86995 R3 2.29270 -0.00002 -0.00008 -0.00070 -0.00078 2.29192 R4 2.73472 -0.00012 0.00034 0.00065 0.00099 2.73571 R5 2.88414 -0.00003 -0.00078 0.00027 -0.00051 2.88363 R6 2.06930 -0.00005 -0.00035 -0.00109 -0.00144 2.06786 R7 2.07278 0.00000 0.00061 -0.00018 0.00042 2.07320 R8 2.87612 -0.00008 -0.00039 -0.00124 -0.00163 2.87449 R9 2.07004 0.00003 -0.00015 -0.00022 -0.00037 2.06966 R10 2.06280 0.00008 0.00028 0.00115 0.00143 2.06423 R11 2.85567 0.00019 0.00076 0.00291 0.00367 2.85934 R12 2.06999 -0.00002 -0.00012 0.00024 0.00012 2.07010 R13 2.07291 -0.00002 -0.00028 -0.00090 -0.00118 2.07174 R14 2.89731 -0.00001 0.00044 0.00272 0.00317 2.90048 R15 2.07241 -0.00000 0.00012 0.00017 0.00029 2.07270 R16 2.07144 -0.00001 -0.00002 0.00019 0.00017 2.07161 R17 2.56198 0.00028 -0.00007 -0.00070 -0.00077 2.56121 R18 2.29011 0.00027 0.00031 0.00059 0.00091 2.29102 R19 2.88913 0.00009 0.00062 0.00333 0.00395 2.89309 R20 2.78218 -0.00000 -0.00003 -0.00187 -0.00190 2.78028 R21 2.06920 0.00000 -0.00030 -0.00050 -0.00080 2.06839 R22 1.84278 0.00063 0.00110 0.00295 0.00405 1.84683 R23 2.56368 0.00010 -0.00106 -0.00513 -0.00619 2.55749 R24 2.29060 0.00034 0.00045 0.00147 0.00191 2.29252 R25 1.92537 -0.00005 0.00002 0.00005 0.00007 1.92544 R26 1.92816 -0.00005 -0.00006 -0.00007 -0.00013 1.92803 R27 1.84461 0.00065 0.00122 0.00345 0.00468 1.84929 A1 1.93443 -0.00006 -0.00110 -0.00092 -0.00201 1.93241 A2 2.16196 -0.00018 -0.00071 -0.00343 -0.00414 2.15782 A3 2.18665 0.00023 0.00173 0.00438 0.00611 2.19275 A4 2.02645 -0.00036 -0.00027 -0.00674 -0.00701 2.01943 A5 1.95615 -0.00017 0.00142 -0.00115 0.00027 1.95642 A6 1.90380 0.00011 0.00038 0.00234 0.00272 1.90651 A7 1.89045 0.00001 -0.00166 -0.00244 -0.00410 1.88635 A8 1.95060 -0.00000 0.00164 -0.00011 0.00152 1.95213 A9 1.91770 0.00012 -0.00011 0.00131 0.00120 1.91890 A10 1.84069 -0.00005 -0.00197 0.00004 -0.00192 1.83877 A11 1.86309 -0.00019 -0.00023 -0.00153 -0.00176 1.86133 A12 1.90065 0.00013 0.00108 0.00377 0.00485 1.90551 A13 1.91100 0.00009 -0.00056 0.00068 0.00010 1.91110 A14 1.95370 0.00004 0.00063 0.00170 0.00233 1.95602 A15 1.95445 0.00000 -0.00089 -0.00312 -0.00401 1.95045 A16 1.88033 -0.00006 -0.00000 -0.00127 -0.00127 1.87906 A17 1.96108 -0.00017 -0.00076 -0.00289 -0.00366 1.95743 A18 1.95197 -0.00002 -0.00010 -0.00172 -0.00183 1.95014 A19 1.91996 0.00008 -0.00035 0.00284 0.00250 1.92246 A20 1.89989 0.00011 0.00077 -0.00026 0.00050 1.90039 A21 1.88782 0.00005 0.00086 0.00342 0.00428 1.89210 A22 1.83805 -0.00004 -0.00035 -0.00110 -0.00145 1.83660 A23 1.95847 -0.00015 -0.00079 -0.00296 -0.00375 1.95472 A24 1.90939 0.00001 -0.00030 -0.00017 -0.00047 1.90892 A25 1.92188 0.00008 0.00052 0.00105 0.00157 1.92345 A26 1.90784 0.00006 0.00035 0.00217 0.00252 1.91036 A27 1.90556 0.00002 -0.00010 -0.00126 -0.00136 1.90420 A28 1.85794 -0.00001 0.00038 0.00142 0.00180 1.85974 A29 1.94479 -0.00002 0.00039 0.00046 0.00084 1.94563 A30 2.20176 -0.00022 -0.00079 -0.00245 -0.00325 2.19851 A31 2.13651 0.00024 0.00041 0.00206 0.00247 2.13898 A32 1.92433 -0.00001 -0.00054 -0.00471 -0.00524 1.91909 A33 1.92731 0.00007 -0.00018 -0.00167 -0.00185 1.92545 A34 1.92176 -0.00006 0.00010 -0.00153 -0.00143 1.92033 A35 1.92655 -0.00008 -0.00091 0.00325 0.00232 1.92888 A36 1.89058 0.00006 0.00117 0.00233 0.00348 1.89407 A37 1.87230 0.00001 0.00042 0.00261 0.00302 1.87532 A38 1.84994 0.00007 0.00059 0.00198 0.00257 1.85252 A39 1.95454 -0.00001 0.00108 0.00567 0.00673 1.96127 A40 2.18602 -0.00020 -0.00212 -0.00863 -0.01076 2.17526 A41 2.14016 0.00022 0.00105 0.00360 0.00463 2.14479 A42 1.92554 -0.00008 0.00028 0.00085 0.00113 1.92667 A43 1.90699 0.00005 -0.00022 -0.00163 -0.00185 1.90514 A44 1.86539 0.00002 0.00020 -0.00066 -0.00046 1.86493 A45 1.85443 0.00011 0.00094 0.00322 0.00416 1.85859 D1 -3.10721 -0.00007 0.00357 -0.01682 -0.01325 -3.12047 D2 0.01646 -0.00015 -0.00059 -0.01531 -0.01589 0.00057 D3 -2.90924 0.00001 -0.02515 0.03109 0.00593 -2.90330 D4 -0.73966 -0.00003 -0.02179 0.03185 0.01006 -0.72960 D5 1.25543 -0.00003 -0.02479 0.03183 0.00703 1.26246 D6 0.25058 0.00009 -0.02089 0.02966 0.00877 0.25935 D7 2.42016 0.00005 -0.01753 0.03042 0.01289 2.43305 D8 -1.86794 0.00004 -0.02053 0.03040 0.00987 -1.85807 D9 3.09285 0.00004 -0.01057 0.01871 0.00814 3.10098 D10 0.98056 0.00003 -0.01179 0.01546 0.00367 0.98422 D11 -1.07132 -0.00002 -0.01209 0.01442 0.00233 -1.06899 D12 -2.89815 -0.00001 0.00490 -0.02619 -0.02129 -2.91944 D13 1.24219 -0.00001 0.00453 -0.02242 -0.01789 1.22430 D14 -0.79390 -0.00000 0.00524 -0.02180 -0.01656 -0.81046 D15 1.24173 -0.00003 0.00215 -0.02832 -0.02617 1.21556 D16 -0.90112 -0.00003 0.00178 -0.02455 -0.02277 -0.92389 D17 -2.93721 -0.00002 0.00249 -0.02393 -0.02144 -2.95865 D18 -0.79538 -0.00003 0.00366 -0.02914 -0.02548 -0.82086 D19 -2.93823 -0.00003 0.00329 -0.02536 -0.02208 -2.96030 D20 1.30887 -0.00002 0.00400 -0.02475 -0.02075 1.28812 D21 -3.12587 -0.00003 -0.00282 -0.01238 -0.01519 -3.14106 D22 -1.00529 -0.00005 -0.00310 -0.01171 -0.01481 -1.02010 D23 1.03087 -0.00001 -0.00252 -0.00948 -0.01200 1.01887 D24 -1.04772 0.00003 -0.00129 -0.00777 -0.00906 -1.05678 D25 1.07286 0.00001 -0.00157 -0.00710 -0.00867 1.06419 D26 3.10902 0.00005 -0.00098 -0.00488 -0.00586 3.10316 D27 1.06610 -0.00001 -0.00147 -0.01043 -0.01190 1.05420 D28 -3.09650 -0.00003 -0.00176 -0.00976 -0.01152 -3.10802 D29 -1.06034 0.00001 -0.00117 -0.00753 -0.00871 -1.06905 D30 -2.94129 0.00005 0.00721 -0.01440 -0.00719 -2.94848 D31 0.21721 0.00004 0.00690 -0.01909 -0.01219 0.20502 D32 -0.76937 -0.00001 0.00712 -0.01882 -0.01171 -0.78108 D33 2.38913 -0.00003 0.00680 -0.02351 -0.01671 2.37242 D34 1.21921 0.00003 0.00755 -0.01847 -0.01092 1.20829 D35 -1.90548 0.00001 0.00723 -0.02316 -0.01592 -1.92140 D36 3.10910 0.00000 0.00049 -0.01251 -0.01203 3.09706 D37 -1.04043 -0.00005 -0.00115 -0.01271 -0.01385 -1.05428 D38 1.02397 -0.00003 -0.00068 -0.01147 -0.01215 1.01181 D39 0.98763 0.00004 0.00115 -0.01185 -0.01070 0.97693 D40 3.12128 -0.00001 -0.00049 -0.01204 -0.01252 3.10876 D41 -1.09750 0.00001 -0.00002 -0.01080 -0.01082 -1.10833 D42 -1.03836 0.00002 0.00055 -0.01405 -0.01350 -1.05186 D43 1.09530 -0.00004 -0.00108 -0.01424 -0.01532 1.07998 D44 -3.12349 -0.00001 -0.00062 -0.01300 -0.01362 -3.13711 D45 -3.11149 -0.00002 -0.00014 -0.00523 -0.00537 -3.11686 D46 0.01393 -0.00002 0.00015 -0.00079 -0.00064 0.01330 D47 -2.47177 0.00013 0.02511 0.08901 0.11411 -2.35767 D48 0.74380 0.00007 0.02492 0.07922 0.10415 0.84795 D49 1.67731 0.00010 0.02631 0.09210 0.11840 1.79571 D50 -1.39031 0.00003 0.02612 0.08231 0.10845 -1.28186 D51 -0.36783 0.00009 0.02564 0.08575 0.11137 -0.25646 D52 2.84774 0.00003 0.02545 0.07596 0.10141 2.94915 D53 3.04562 -0.00004 -0.00735 -0.02662 -0.03397 3.01165 D54 -1.19165 -0.00004 -0.00707 -0.02790 -0.03497 -1.22662 D55 -1.10521 -0.00006 -0.00876 -0.03150 -0.04026 -1.14548 D56 0.94070 -0.00005 -0.00849 -0.03277 -0.04127 0.89943 D57 0.95120 -0.00002 -0.00762 -0.02540 -0.03301 0.91819 D58 2.99712 -0.00002 -0.00734 -0.02668 -0.03402 2.96310 D59 -3.07008 -0.00002 -0.00028 -0.01316 -0.01348 -3.08356 D60 -0.00022 0.00003 -0.00025 -0.00427 -0.00448 -0.00470 Item Value Threshold Converged? Maximum Force 0.000652 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.150886 0.010000 NO RMS Displacement 0.039643 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350521 0.000000 3 C 1.518712 2.362554 0.000000 4 O 1.212834 2.260387 2.433883 0.000000 5 C 2.369744 1.447676 3.708528 2.666526 0.000000 6 C 2.525551 3.697719 1.525953 2.848279 4.885110 7 C 3.639442 2.381426 4.723745 4.152062 1.521112 8 C 3.861102 4.882407 2.521753 4.307204 6.189196 9 C 4.890117 3.768368 6.129165 5.129846 2.533491 10 O 4.895968 6.022414 3.710473 5.116928 7.254011 11 O 4.313640 5.110277 2.843862 4.973517 6.497410 12 C 6.137975 4.890489 7.218006 6.532962 3.875160 13 N 5.217317 4.272284 6.544749 5.262952 2.968469 14 O 7.088422 5.902698 8.219568 7.378497 4.803469 15 O 6.516434 5.203692 7.434930 7.064842 4.419597 16 H 2.144503 2.504560 1.094264 3.205039 3.915094 17 H 2.131726 2.710202 1.097091 3.037317 4.045259 18 H 2.623903 2.082533 4.026177 2.596304 1.095218 19 H 2.662001 2.084373 4.063443 2.663723 1.092342 20 H 2.882248 4.014103 2.183251 3.053642 5.093679 21 H 2.677314 3.991131 2.164010 2.573335 4.979755 22 H 3.873928 2.604011 4.758577 4.526659 2.150275 23 H 3.909343 2.615825 4.798062 4.575353 2.160423 24 H 5.054926 4.082230 6.370197 5.128211 2.766957 25 H 5.687870 6.747023 4.391282 5.992537 8.035995 26 H 6.111119 5.218038 7.485812 6.044016 3.852580 27 H 5.526191 4.518416 6.731564 5.705007 3.416766 28 H 7.874737 6.635825 8.928792 8.242295 5.625580 6 7 8 9 10 6 C 0.000000 7 C 6.074883 0.000000 8 C 1.513098 7.244350 0.000000 9 C 7.393895 1.534866 8.645549 0.000000 10 O 2.372350 8.398985 1.355334 9.752366 0.000000 11 O 2.431860 7.369734 1.212354 8.834512 2.252796 12 C 8.585381 2.510693 9.732872 1.530955 10.903451 13 N 7.641395 2.467553 9.000048 1.471259 9.979952 14 O 9.574769 3.579008 10.724840 2.398476 11.908971 15 O 8.839642 2.950153 9.906819 2.434465 11.086627 16 H 2.183756 4.678729 2.876466 6.152631 4.038887 17 H 2.162010 4.907478 2.676169 6.334160 3.992959 18 H 5.088165 2.182958 6.393658 2.814768 7.437992 19 H 5.022691 2.176817 6.432142 2.807574 7.359909 20 H 1.095452 6.307723 2.135980 7.567378 2.529063 21 H 1.096316 6.306207 2.130519 7.507704 2.700149 22 H 6.203712 1.096826 7.225977 2.163398 8.465811 23 H 6.158544 1.096248 7.267040 2.158439 8.404939 24 H 7.576983 2.168987 8.844623 1.094547 9.942655 25 H 3.203673 9.111240 1.878437 10.507363 0.977301 26 H 8.544393 3.357991 9.929029 2.060905 10.887136 27 H 7.845967 2.745125 9.161193 2.047124 10.131927 28 H 10.326132 4.291900 11.425848 3.230838 12.635054 11 12 13 14 15 11 O 0.000000 12 C 9.786710 0.000000 13 N 9.355776 2.467241 0.000000 14 O 10.755651 1.353364 3.285817 0.000000 15 O 9.899990 1.213148 3.097947 2.255289 0.000000 16 H 3.025713 7.100340 6.538659 8.208325 7.138534 17 H 2.585983 7.323967 6.969138 8.230625 7.569387 18 H 6.712661 4.209528 3.368492 4.872479 4.975644 19 H 6.907282 4.229132 2.659303 5.200227 4.734139 20 H 3.186416 8.790120 7.612461 9.848562 8.992996 21 H 3.059047 8.794338 7.745003 9.680765 9.188420 22 H 7.184161 2.710028 3.411571 3.586359 3.120067 23 H 7.371690 2.739142 2.722345 4.016891 2.717000 24 H 9.046343 2.146275 2.080465 2.420912 3.271458 25 H 2.280952 11.600201 10.804677 12.602561 11.744102 26 H 10.306197 2.724130 1.018898 3.165148 3.462747 27 H 9.497599 2.598739 1.020268 3.624736 2.812309 28 H 11.395447 1.881777 4.034492 0.978601 2.291274 16 17 18 19 20 16 H 0.000000 17 H 1.742633 0.000000 18 H 4.482222 4.205776 0.000000 19 H 4.229216 4.634515 1.765977 0.000000 20 H 2.508266 3.079024 5.421241 5.004738 0.000000 21 H 3.080028 2.592148 4.958081 5.101958 1.741515 22 H 4.736394 4.695681 2.521020 3.072687 6.604936 23 H 4.506133 5.088621 3.085028 2.528778 6.277585 24 H 6.568846 6.483888 2.601525 3.131992 7.836001 25 H 4.634731 4.505904 8.221054 8.209141 3.448036 26 H 7.528865 7.890765 4.065310 3.528109 8.510305 27 H 6.562042 7.218563 4.053523 3.042701 7.734144 28 H 8.837042 8.913326 5.770980 6.029402 10.599414 21 22 23 24 25 21 H 0.000000 22 H 6.440691 0.000000 23 H 6.560131 1.757840 0.000000 24 H 7.541132 2.520683 3.067084 0.000000 25 H 3.552703 9.098848 9.094960 10.704091 0.000000 26 H 8.577808 4.193064 3.680528 2.330854 11.727858 27 H 8.077239 3.710629 2.578387 2.924883 10.939570 28 H 10.491785 4.220182 4.562544 3.383964 13.299842 26 27 28 26 H 0.000000 27 H 1.637639 0.000000 28 H 3.885900 4.189106 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369516 0.552030 -0.197269 2 8 0 0.214836 -0.119441 0.002098 3 6 0 2.565154 -0.358922 0.019762 4 8 0 1.420205 1.718045 -0.527126 5 6 0 -0.998475 0.642923 -0.203919 6 6 0 3.870057 0.423935 0.133322 7 6 0 -2.158397 -0.316365 0.015465 8 6 0 5.084193 -0.474170 0.039789 9 6 0 -3.517216 0.371466 -0.175102 10 8 0 6.217587 0.186615 0.379955 11 8 0 5.085046 -1.636798 -0.303864 12 6 0 -4.647021 -0.647806 -0.006430 13 7 0 -3.670533 1.474933 0.785865 14 8 0 -5.593113 -0.531829 -0.967185 15 8 0 -4.737346 -1.430626 0.915938 16 1 0 2.387171 -0.983763 0.900279 17 1 0 2.619546 -1.056480 -0.825260 18 1 0 -0.994377 1.058842 -1.217081 19 1 0 -1.026891 1.479647 0.497719 20 1 0 3.921456 0.993442 1.067685 21 1 0 3.931481 1.173365 -0.664482 22 1 0 -2.072949 -1.156640 -0.684293 23 1 0 -2.110859 -0.743606 1.023912 24 1 0 -3.582732 0.800027 -1.180128 25 1 0 6.948230 -0.453232 0.270989 26 1 0 -4.514090 2.008726 0.581831 27 1 0 -3.784244 1.089014 1.723460 28 1 0 -6.292586 -1.180150 -0.747921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9646102 0.1473712 0.1415832 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 961.6063061161 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807412501 A.U. after 12 cycles Convg = 0.9525D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001486842 RMS 0.000386766 Step number 32 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.34D-01 RLast= 3.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.08215 0.00009 0.00103 0.00152 0.00228 Eigenvalues --- 0.00316 0.00354 0.00699 0.01529 0.03214 Eigenvalues --- 0.03754 0.03909 0.03967 0.04072 0.04118 Eigenvalues --- 0.04225 0.04436 0.04739 0.05032 0.05113 Eigenvalues --- 0.05268 0.05322 0.05398 0.05495 0.05819 Eigenvalues --- 0.06733 0.07967 0.08305 0.09669 0.10481 Eigenvalues --- 0.11660 0.12212 0.13219 0.13753 0.14185 Eigenvalues --- 0.15945 0.16038 0.16189 0.16919 0.17093 Eigenvalues --- 0.19333 0.19822 0.21905 0.22209 0.22968 Eigenvalues --- 0.24134 0.24721 0.25166 0.25777 0.26589 Eigenvalues --- 0.27546 0.27769 0.28941 0.29961 0.32387 Eigenvalues --- 0.34245 0.34339 0.34372 0.34406 0.34456 Eigenvalues --- 0.34462 0.34539 0.34572 0.35309 0.36660 Eigenvalues --- 0.37510 0.38333 0.43559 0.44054 0.47502 Eigenvalues --- 0.54534 0.66642 0.76824 0.84288 0.92029 Eigenvalues --- 0.93652 0.94287 1.022141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.082154 Eigenvector: 1 R1 -0.02184 R2 0.26529 R3 -0.00048 R4 0.07753 R5 -0.11441 R6 -0.05962 R7 0.07442 R8 -0.09816 R9 -0.00752 R10 0.03148 R11 0.13510 R12 -0.00316 R13 -0.05264 R14 -0.01657 R15 -0.00706 R16 0.02158 R17 -0.11408 R18 0.04830 R19 0.15185 R20 0.02485 R21 -0.02176 R22 0.15539 R23 -0.24660 R24 0.06519 R25 0.03581 R26 0.01642 R27 0.16397 A1 -0.08931 A2 -0.18321 A3 0.26791 A4 -0.00875 A5 0.20527 A6 -0.03939 A7 -0.11811 A8 0.09527 A9 -0.09780 A10 -0.07039 A11 -0.06239 A12 0.07700 A13 -0.04240 A14 0.04519 A15 -0.01314 A16 -0.00353 A17 -0.05927 A18 -0.00696 A19 -0.00829 A20 0.03273 A21 0.06225 A22 -0.01478 A23 -0.06730 A24 -0.01603 A25 0.04606 A26 0.04551 A27 0.01957 A28 -0.02534 A29 0.05868 A30 -0.05483 A31 -0.00300 A32 -0.01522 A33 0.00438 A34 0.05424 A35 -0.00269 A36 0.02064 A37 -0.06123 A38 0.10017 A39 0.02187 A40 -0.10349 A41 0.07627 A42 0.09134 A43 -0.01489 A44 -0.02809 A45 0.08862 D1 0.28867 D2 0.05856 D3 -0.26954 D4 -0.03137 D5 -0.19693 D6 -0.02719 D7 0.21097 D8 0.04542 D9 -0.05084 D10 -0.11148 D11 -0.12751 D12 0.11086 D13 0.11674 D14 0.14449 D15 -0.06109 D16 -0.05521 D17 -0.02746 D18 0.02981 D19 0.03569 D20 0.06344 D21 -0.05778 D22 -0.05571 D23 -0.06920 D24 0.02255 D25 0.02461 D26 0.01112 D27 0.04064 D28 0.04271 D29 0.02922 D30 0.01864 D31 -0.06102 D32 -0.00746 D33 -0.08713 D34 0.02458 D35 -0.05509 D36 0.00068 D37 -0.00993 D38 -0.04908 D39 0.03408 D40 0.02348 D41 -0.01567 D42 0.02793 D43 0.01732 D44 -0.02183 D45 -0.03884 D46 0.03722 D47 -0.13050 D48 -0.04171 D49 -0.12404 D50 -0.03525 D51 -0.06062 D52 0.02817 D53 0.02505 D54 0.03514 D55 0.00702 D56 0.01711 D57 -0.00596 D58 0.00413 D59 0.04609 D60 -0.04850 Cosine: 0.173 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08377393 RMS(Int)= 0.00389065 Iteration 2 RMS(Cart)= 0.00570528 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55212 -0.00047 0.00000 0.00048 0.00048 2.55260 R2 2.86995 -0.00149 0.00000 -0.01200 -0.01200 2.85795 R3 2.29192 0.00003 0.00000 -0.00002 -0.00002 2.29190 R4 2.73571 -0.00031 0.00000 -0.00182 -0.00182 2.73389 R5 2.88363 0.00006 0.00000 0.00526 0.00526 2.88889 R6 2.06786 0.00027 0.00000 0.00239 0.00239 2.07025 R7 2.07320 -0.00010 0.00000 -0.00274 -0.00274 2.07046 R8 2.87449 0.00049 0.00000 0.00442 0.00442 2.87891 R9 2.06966 0.00008 0.00000 -0.00065 -0.00065 2.06901 R10 2.06423 -0.00037 0.00000 -0.00134 -0.00134 2.06289 R11 2.85934 -0.00072 0.00000 -0.00639 -0.00639 2.85295 R12 2.07010 0.00003 0.00000 0.00058 0.00058 2.07068 R13 2.07174 0.00031 0.00000 0.00231 0.00231 2.07404 R14 2.90048 -0.00005 0.00000 0.00368 0.00368 2.90416 R15 2.07270 0.00006 0.00000 0.00086 0.00086 2.07356 R16 2.07161 -0.00010 0.00000 -0.00090 -0.00090 2.07071 R17 2.56121 0.00010 0.00000 0.00492 0.00492 2.56613 R18 2.29102 -0.00068 0.00000 -0.00239 -0.00239 2.28863 R19 2.89309 -0.00076 0.00000 -0.00589 -0.00589 2.88719 R20 2.78028 -0.00002 0.00000 -0.00331 -0.00331 2.77697 R21 2.06839 0.00013 0.00000 0.00024 0.00024 2.06864 R22 1.84683 -0.00136 0.00000 -0.00811 -0.00811 1.83872 R23 2.55749 0.00125 0.00000 0.00803 0.00803 2.56552 R24 2.29252 -0.00076 0.00000 -0.00251 -0.00251 2.29001 R25 1.92544 -0.00013 0.00000 -0.00149 -0.00149 1.92394 R26 1.92803 -0.00003 0.00000 -0.00054 -0.00054 1.92748 R27 1.84929 -0.00144 0.00000 -0.00797 -0.00797 1.84131 A1 1.93241 0.00012 0.00000 0.00304 0.00304 1.93545 A2 2.15782 0.00124 0.00000 0.00880 0.00880 2.16662 A3 2.19275 -0.00136 0.00000 -0.01178 -0.01178 2.18097 A4 2.01943 0.00144 0.00000 0.00120 0.00120 2.02063 A5 1.95642 -0.00036 0.00000 -0.00612 -0.00613 1.95030 A6 1.90651 -0.00000 0.00000 0.00435 0.00435 1.91086 A7 1.88635 0.00024 0.00000 -0.00014 -0.00016 1.88619 A8 1.95213 0.00006 0.00000 0.00102 0.00102 1.95315 A9 1.91890 0.00003 0.00000 -0.00021 -0.00022 1.91869 A10 1.83877 0.00006 0.00000 0.00158 0.00158 1.84035 A11 1.86133 0.00056 0.00000 0.00243 0.00243 1.86377 A12 1.90551 -0.00039 0.00000 -0.00280 -0.00280 1.90270 A13 1.91110 -0.00016 0.00000 -0.00056 -0.00056 1.91054 A14 1.95602 -0.00027 0.00000 0.00023 0.00023 1.95626 A15 1.95045 0.00010 0.00000 -0.00131 -0.00131 1.94914 A16 1.87906 0.00015 0.00000 0.00187 0.00187 1.88093 A17 1.95743 0.00050 0.00000 0.00423 0.00423 1.96166 A18 1.95014 -0.00006 0.00000 0.00204 0.00204 1.95218 A19 1.92246 -0.00012 0.00000 -0.00276 -0.00276 1.91970 A20 1.90039 -0.00022 0.00000 -0.00413 -0.00413 1.89625 A21 1.89210 -0.00027 0.00000 -0.00107 -0.00107 1.89104 A22 1.83660 0.00014 0.00000 0.00139 0.00139 1.83799 A23 1.95472 0.00049 0.00000 0.00362 0.00362 1.95834 A24 1.90892 -0.00001 0.00000 -0.00169 -0.00169 1.90723 A25 1.92345 -0.00026 0.00000 -0.00063 -0.00062 1.92283 A26 1.91036 -0.00027 0.00000 -0.00165 -0.00165 1.90871 A27 1.90420 -0.00008 0.00000 -0.00282 -0.00282 1.90138 A28 1.85974 0.00011 0.00000 0.00313 0.00313 1.86287 A29 1.94563 -0.00016 0.00000 -0.00297 -0.00297 1.94266 A30 2.19851 0.00039 0.00000 0.00328 0.00328 2.20179 A31 2.13898 -0.00022 0.00000 -0.00033 -0.00033 2.13865 A32 1.91909 -0.00002 0.00000 -0.00635 -0.00635 1.91274 A33 1.92545 -0.00002 0.00000 -0.00284 -0.00284 1.92262 A34 1.92033 -0.00001 0.00000 -0.00288 -0.00287 1.91746 A35 1.92888 0.00001 0.00000 0.00319 0.00317 1.93204 A36 1.89407 -0.00005 0.00000 0.00254 0.00251 1.89658 A37 1.87532 0.00009 0.00000 0.00670 0.00669 1.88201 A38 1.85252 -0.00039 0.00000 -0.00388 -0.00388 1.84863 A39 1.96127 0.00007 0.00000 0.00736 0.00734 1.96861 A40 2.17526 0.00047 0.00000 -0.00467 -0.00469 2.17057 A41 2.14479 -0.00053 0.00000 -0.00203 -0.00205 2.14275 A42 1.92667 -0.00021 0.00000 -0.00254 -0.00255 1.92412 A43 1.90514 -0.00003 0.00000 -0.00363 -0.00364 1.90150 A44 1.86493 0.00008 0.00000 -0.00057 -0.00059 1.86435 A45 1.85859 -0.00040 0.00000 -0.00258 -0.00258 1.85601 D1 -3.12047 0.00017 0.00000 0.01326 0.01325 -3.10722 D2 0.00057 0.00016 0.00000 0.01600 0.01601 0.01658 D3 -2.90330 0.00006 0.00000 0.01729 0.01729 -2.88602 D4 -0.72960 -0.00012 0.00000 0.01748 0.01747 -0.71213 D5 1.26246 0.00008 0.00000 0.02149 0.02149 1.28395 D6 0.25935 0.00003 0.00000 0.01419 0.01420 0.27354 D7 2.43305 -0.00014 0.00000 0.01438 0.01438 2.44743 D8 -1.85807 0.00005 0.00000 0.01839 0.01840 -1.83967 D9 3.10098 -0.00019 0.00000 -0.07372 -0.07372 3.02726 D10 0.98422 0.00003 0.00000 -0.07385 -0.07385 0.91037 D11 -1.06899 0.00017 0.00000 -0.07416 -0.07416 -1.14315 D12 -2.91944 -0.00006 0.00000 0.07036 0.07036 -2.84908 D13 1.22430 -0.00010 0.00000 0.07114 0.07114 1.29544 D14 -0.81046 -0.00016 0.00000 0.06992 0.06992 -0.74054 D15 1.21556 0.00016 0.00000 0.06845 0.06845 1.28401 D16 -0.92389 0.00012 0.00000 0.06924 0.06923 -0.85465 D17 -2.95865 0.00006 0.00000 0.06802 0.06801 -2.89063 D18 -0.82086 0.00003 0.00000 0.06601 0.06602 -0.75484 D19 -2.96030 -0.00001 0.00000 0.06680 0.06680 -2.89351 D20 1.28812 -0.00007 0.00000 0.06558 0.06558 1.35370 D21 -3.14106 0.00019 0.00000 0.00437 0.00437 -3.13669 D22 -1.02010 0.00017 0.00000 0.00351 0.00351 -1.01659 D23 1.01887 0.00015 0.00000 0.00594 0.00594 1.02482 D24 -1.05678 -0.00009 0.00000 0.00262 0.00262 -1.05416 D25 1.06419 -0.00011 0.00000 0.00176 0.00176 1.06595 D26 3.10316 -0.00014 0.00000 0.00419 0.00419 3.10735 D27 1.05420 -0.00002 0.00000 0.00427 0.00427 1.05846 D28 -3.10802 -0.00004 0.00000 0.00340 0.00340 -3.10462 D29 -1.06905 -0.00006 0.00000 0.00584 0.00584 -1.06321 D30 -2.94848 -0.00011 0.00000 -0.00672 -0.00672 -2.95520 D31 0.20502 0.00003 0.00000 -0.00479 -0.00479 0.20024 D32 -0.78108 -0.00000 0.00000 -0.00418 -0.00419 -0.78527 D33 2.37242 0.00014 0.00000 -0.00226 -0.00226 2.37016 D34 1.20829 -0.00009 0.00000 -0.00524 -0.00524 1.20305 D35 -1.92140 0.00006 0.00000 -0.00331 -0.00331 -1.92471 D36 3.09706 0.00004 0.00000 0.00497 0.00497 3.10204 D37 -1.05428 0.00004 0.00000 0.00287 0.00288 -1.05141 D38 1.01181 0.00013 0.00000 0.00759 0.00759 1.01940 D39 0.97693 -0.00009 0.00000 0.00585 0.00585 0.98278 D40 3.10876 -0.00009 0.00000 0.00375 0.00376 3.11252 D41 -1.10833 -0.00000 0.00000 0.00847 0.00847 -1.09985 D42 -1.05186 -0.00002 0.00000 0.00462 0.00461 -1.04724 D43 1.07998 -0.00002 0.00000 0.00251 0.00252 1.08250 D44 -3.13711 0.00007 0.00000 0.00724 0.00723 -3.12988 D45 -3.11686 0.00008 0.00000 0.00124 0.00123 -3.11563 D46 0.01330 -0.00005 0.00000 -0.00059 -0.00058 0.01271 D47 -2.35767 0.00022 0.00000 0.15925 0.15925 -2.19841 D48 0.84795 0.00018 0.00000 0.14794 0.14794 0.99589 D49 1.79571 0.00025 0.00000 0.16496 0.16496 1.96067 D50 -1.28186 0.00020 0.00000 0.15365 0.15365 -1.12820 D51 -0.25646 0.00016 0.00000 0.15349 0.15348 -0.10298 D52 2.94915 0.00012 0.00000 0.14218 0.14218 3.09133 D53 3.01165 0.00010 0.00000 -0.00905 -0.00905 3.00260 D54 -1.22662 0.00005 0.00000 -0.01339 -0.01339 -1.24001 D55 -1.14548 0.00007 0.00000 -0.01682 -0.01683 -1.16231 D56 0.89943 0.00002 0.00000 -0.02116 -0.02117 0.87827 D57 0.91819 0.00007 0.00000 -0.00800 -0.00799 0.91020 D58 2.96310 0.00002 0.00000 -0.01234 -0.01233 2.95077 D59 -3.08356 -0.00004 0.00000 -0.01579 -0.01580 -3.09936 D60 -0.00470 0.00005 0.00000 -0.00483 -0.00482 -0.00952 Item Value Threshold Converged? Maximum Force 0.001487 0.002500 YES RMS Force 0.000387 0.001667 YES Maximum Displacement 0.331093 0.010000 NO RMS Displacement 0.083699 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350778 0.000000 3 C 1.512360 2.359854 0.000000 4 O 1.212822 2.265893 2.420790 0.000000 5 C 2.370020 1.446711 3.703938 2.677263 0.000000 6 C 2.517388 3.692156 1.528735 2.824808 4.877010 7 C 3.640455 2.384721 4.721481 4.161164 1.523452 8 C 3.843785 4.880899 2.524850 4.260007 6.178034 9 C 4.894595 3.774259 6.129110 5.144027 2.540138 10 O 4.882547 6.020939 3.714542 5.074271 7.244711 11 O 4.293688 5.115790 2.849919 4.917046 6.487616 12 C 6.131593 4.887034 7.206538 6.536516 3.874068 13 N 5.239909 4.274872 6.560879 5.308590 2.969816 14 O 7.010311 5.833051 8.115861 7.324565 4.766366 15 O 6.568644 5.256499 7.499144 7.114006 4.449190 16 H 2.143055 2.500645 1.095530 3.201809 3.914583 17 H 2.125003 2.716793 1.095639 3.018454 4.043310 18 H 2.592732 2.079416 3.997828 2.556133 1.094872 19 H 2.692606 2.082599 4.080269 2.726090 1.091632 20 H 2.909471 4.025998 2.187394 3.092694 5.119243 21 H 2.640191 3.962545 2.165366 2.498539 4.936175 22 H 3.851946 2.605257 4.735693 4.503181 2.151429 23 H 3.931868 2.622027 4.817603 4.611953 2.161671 24 H 5.044602 4.086570 6.355103 5.120328 2.774986 25 H 5.666600 6.743273 4.390985 5.936456 8.021229 26 H 6.125774 5.217252 7.494958 6.079186 3.850468 27 H 5.568558 4.528651 6.768165 5.775751 3.423589 28 H 7.797535 6.566910 8.825898 8.188707 5.587739 6 7 8 9 10 6 C 0.000000 7 C 6.074404 0.000000 8 C 1.509719 7.244081 0.000000 9 C 7.394873 1.536816 8.641847 0.000000 10 O 2.369189 8.404647 1.357935 9.755596 0.000000 11 O 2.429671 7.369509 1.211089 8.826875 2.253823 12 C 8.578035 2.504146 9.722913 1.527838 10.903066 13 N 7.665258 2.465309 9.025788 1.469509 10.015997 14 O 9.480766 3.520121 10.601256 2.405101 11.802706 15 O 8.904335 2.993219 9.991991 2.427538 11.176627 16 H 2.187908 4.692351 2.914159 6.169338 4.069583 17 H 2.163212 4.893040 2.655667 6.320114 3.978911 18 H 5.045446 2.184931 6.336581 2.820885 7.378512 19 H 5.042415 2.177418 6.452861 2.815279 7.384646 20 H 1.095756 6.343484 2.130214 7.613946 2.521817 21 H 1.097537 6.268630 2.127686 7.464881 2.693356 22 H 6.178605 1.097281 7.195159 2.164237 8.439515 23 H 6.187772 1.095771 7.308815 2.157717 8.456023 24 H 7.556093 2.168706 8.808048 1.094676 9.909695 25 H 3.195099 9.112457 1.874972 10.503622 0.973007 26 H 8.559296 3.354455 9.942738 2.057030 10.910796 27 H 7.898274 2.745589 9.224251 2.042846 10.210074 28 H 10.233614 4.236184 11.306498 3.230250 12.533561 11 12 13 14 15 11 O 0.000000 12 C 9.772295 0.000000 13 N 9.377887 2.465929 0.000000 14 O 10.604602 1.357615 3.374200 0.000000 15 O 9.998773 1.211819 3.028553 2.256682 0.000000 16 H 3.086599 7.110536 6.563012 8.131370 7.225495 17 H 2.554914 7.291554 6.971514 8.083110 7.625055 18 H 6.655240 4.211670 3.368097 4.831879 5.010234 19 H 6.928313 4.228641 2.663644 5.205566 4.730934 20 H 3.180917 8.827810 7.685731 9.822174 9.084848 21 H 3.057924 8.745061 7.719916 9.548849 9.207268 22 H 7.152083 2.704154 3.409293 3.468968 3.208075 23 H 7.417174 2.727160 2.718539 3.966927 2.749672 24 H 9.002193 2.145496 2.083973 2.416524 3.273120 25 H 2.277794 11.593712 10.836271 12.475552 11.840253 26 H 10.314846 2.729211 1.018108 3.304853 3.378195 27 H 9.558047 2.586810 1.019980 3.705944 2.713026 28 H 11.249705 1.880673 4.101917 0.974382 2.289253 16 17 18 19 20 16 H 0.000000 17 H 1.743531 0.000000 18 H 4.463592 4.189000 0.000000 19 H 4.238095 4.652221 1.766330 0.000000 20 H 2.492143 3.076161 5.415571 5.061321 0.000000 21 H 3.078387 2.617998 4.879589 5.081894 1.743651 22 H 4.737984 4.658872 2.522575 3.072622 6.613087 23 H 4.539839 5.089660 3.085892 2.526542 6.338891 24 H 6.572259 6.458602 2.610288 3.144883 7.863895 25 H 4.672009 4.481265 8.151924 8.229719 3.435607 26 H 7.548427 7.886312 4.060208 3.529414 8.578533 27 H 6.606071 7.235335 4.057506 3.052682 7.835058 28 H 8.761398 8.765215 5.732276 6.027276 10.572008 21 22 23 24 25 21 H 0.000000 22 H 6.384988 0.000000 23 H 6.551287 1.759872 0.000000 24 H 7.477252 2.515713 3.065257 0.000000 25 H 3.541193 9.065937 9.146765 10.659278 0.000000 26 H 8.540904 4.189275 3.677070 2.330122 11.745604 27 H 8.079858 3.710100 2.577846 2.924531 11.017008 28 H 10.362203 4.115179 4.510405 3.376552 13.178894 26 27 28 26 H 0.000000 27 H 1.636417 0.000000 28 H 3.999383 4.251610 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371809 0.529649 -0.174618 2 8 0 0.210405 -0.097872 0.111666 3 6 0 2.554902 -0.366629 0.115571 4 8 0 1.445307 1.654186 -0.622895 5 6 0 -0.995104 0.650866 -0.169598 6 6 0 3.866058 0.418793 0.147368 7 6 0 -2.165792 -0.294576 0.068174 8 6 0 5.075901 -0.476605 0.029924 9 6 0 -3.520364 0.378470 -0.203759 10 8 0 6.221031 0.204266 0.292752 11 8 0 5.070110 -1.649555 -0.271557 12 6 0 -4.645665 -0.635156 -0.002396 13 7 0 -3.698375 1.535438 0.684607 14 8 0 -5.463816 -0.733943 -1.081279 15 8 0 -4.836351 -1.250598 1.023945 16 1 0 2.381055 -0.909859 1.050912 17 1 0 2.598564 -1.134962 -0.664290 18 1 0 -0.959172 1.009713 -1.203369 19 1 0 -1.042283 1.523536 0.484529 20 1 0 3.960698 1.017683 1.060087 21 1 0 3.890209 1.142182 -0.677684 22 1 0 -2.059398 -1.173160 -0.580512 23 1 0 -2.151695 -0.661172 1.100707 24 1 0 -3.555301 0.740204 -1.236350 25 1 0 6.944996 -0.434545 0.172174 26 1 0 -4.530248 2.058859 0.418974 27 1 0 -3.850970 1.201851 1.636339 28 1 0 -6.161785 -1.369134 -0.838809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9476226 0.1474828 0.1420484 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 962.0051902631 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.807558627 A.U. after 15 cycles Convg = 0.3564D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002679352 RMS 0.000637102 Step number 33 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.22D-01 RLast= 4.54D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -1.07317 0.00003 0.00104 0.00151 0.00229 Eigenvalues --- 0.00339 0.00499 0.00719 0.01611 0.03337 Eigenvalues --- 0.03736 0.03909 0.03968 0.04038 0.04091 Eigenvalues --- 0.04237 0.04462 0.04746 0.05054 0.05108 Eigenvalues --- 0.05290 0.05328 0.05436 0.05625 0.05826 Eigenvalues --- 0.06686 0.08256 0.09194 0.09716 0.11672 Eigenvalues --- 0.12154 0.12740 0.13654 0.13811 0.15727 Eigenvalues --- 0.15944 0.16068 0.16262 0.16869 0.19189 Eigenvalues --- 0.19662 0.21331 0.22062 0.22232 0.22981 Eigenvalues --- 0.24579 0.24964 0.25148 0.25892 0.27251 Eigenvalues --- 0.27683 0.28167 0.28859 0.29302 0.34184 Eigenvalues --- 0.34243 0.34340 0.34368 0.34433 0.34458 Eigenvalues --- 0.34510 0.34572 0.34595 0.35866 0.36624 Eigenvalues --- 0.38254 0.41636 0.43939 0.44217 0.48218 Eigenvalues --- 0.56383 0.66564 0.76851 0.84791 0.91863 Eigenvalues --- 0.93655 0.94302 1.035411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 1.073173 Eigenvector: 1 R1 -0.10823 R2 0.03946 R3 0.00691 R4 0.02739 R5 -0.12447 R6 -0.01868 R7 0.06624 R8 -0.02754 R9 0.00642 R10 -0.02933 R11 0.02510 R12 0.00411 R13 -0.00451 R14 -0.03339 R15 0.00263 R16 0.00603 R17 -0.09490 R18 -0.03921 R19 0.03805 R20 0.02828 R21 -0.00203 R22 -0.04669 R23 -0.06197 R24 -0.03393 R25 0.01750 R26 0.01262 R27 -0.04872 A1 -0.07983 A2 0.00849 A3 0.06582 A4 0.25165 A5 0.18516 A6 -0.03888 A7 -0.10706 A8 0.14530 A9 -0.12234 A10 -0.08769 A11 0.02458 A12 0.02224 A13 -0.08801 A14 0.00631 A15 0.00654 A16 0.02522 A17 0.02545 A18 -0.01772 A19 -0.03945 A20 -0.00585 A21 0.02820 A22 0.00996 A23 0.01556 A24 -0.02483 A25 0.00786 A26 0.00356 A27 0.00845 A28 -0.01188 A29 0.03631 A30 0.00529 A31 -0.04065 A32 -0.02121 A33 0.00283 A34 0.07137 A35 -0.00516 A36 0.01776 A37 -0.06474 A38 0.05002 A39 0.03588 A40 -0.03678 A41 -0.00468 A42 0.07483 A43 -0.02611 A44 -0.02076 A45 0.03432 D1 0.44966 D2 0.12176 D3 -0.36476 D4 -0.07573 D5 -0.25683 D6 -0.03287 D7 0.25615 D8 0.07506 D9 -0.11362 D10 -0.14812 D11 -0.14088 D12 0.14034 D13 0.14240 D14 0.16576 D15 -0.05359 D16 -0.05154 D17 -0.02818 D18 0.04397 D19 0.04602 D20 0.06938 D21 -0.03571 D22 -0.03814 D23 -0.06264 D24 0.01070 D25 0.00827 D26 -0.01624 D27 0.05239 D28 0.04996 D29 0.02546 D30 -0.00145 D31 -0.07845 D32 -0.01089 D33 -0.08789 D34 0.01236 D35 -0.06464 D36 0.01073 D37 -0.00778 D38 -0.04165 D39 0.02942 D40 0.01091 D41 -0.02296 D42 0.03692 D43 0.01841 D44 -0.01546 D45 -0.03406 D46 0.04008 D47 -0.14662 D48 -0.03001 D49 -0.13272 D50 -0.01610 D51 -0.06160 D52 0.05502 D53 0.05845 D54 0.06080 D55 0.03028 D56 0.03263 D57 0.00955 D58 0.01190 D59 0.05913 D60 -0.05650 Cosine: 0.887 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.11006644 RMS(Int)= 0.01653581 Iteration 2 RMS(Cart)= 0.02558447 RMS(Int)= 0.00069510 Iteration 3 RMS(Cart)= 0.00092072 RMS(Int)= 0.00002081 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002080 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55260 -0.00126 0.00000 -0.00088 -0.00088 2.55172 R2 2.85795 0.00268 0.00000 0.00125 0.00125 2.85920 R3 2.29190 0.00040 0.00000 -0.00013 -0.00013 2.29177 R4 2.73389 0.00037 0.00000 0.00103 0.00103 2.73492 R5 2.88889 -0.00109 0.00000 -0.00109 -0.00109 2.88780 R6 2.07025 -0.00055 0.00000 -0.00054 -0.00054 2.06971 R7 2.07046 0.00093 0.00000 0.00112 0.00112 2.07158 R8 2.87891 -0.00090 0.00000 -0.00053 -0.00053 2.87837 R9 2.06901 0.00008 0.00000 -0.00082 -0.00082 2.06819 R10 2.06289 0.00019 0.00000 0.00008 0.00008 2.06296 R11 2.85295 0.00105 0.00000 0.00080 0.00080 2.85375 R12 2.07068 -0.00015 0.00000 0.00073 0.00073 2.07141 R13 2.07404 -0.00060 0.00000 -0.00046 -0.00046 2.07359 R14 2.90416 -0.00013 0.00000 0.00500 0.00500 2.90916 R15 2.07356 -0.00010 0.00000 0.00098 0.00098 2.07454 R16 2.07071 0.00033 0.00000 0.00029 0.00029 2.07100 R17 2.56613 -0.00108 0.00000 -0.00185 -0.00185 2.56427 R18 2.28863 0.00117 0.00000 -0.00008 -0.00008 2.28855 R19 2.88719 0.00066 0.00000 0.00183 0.00183 2.88902 R20 2.77697 0.00032 0.00000 -0.00304 -0.00304 2.77393 R21 2.06864 -0.00007 0.00000 -0.00116 -0.00116 2.06748 R22 1.83872 0.00265 0.00000 -0.00034 -0.00034 1.83838 R23 2.56552 -0.00206 0.00000 -0.00722 -0.00722 2.55830 R24 2.29001 0.00116 0.00000 0.00124 0.00124 2.29125 R25 1.92394 0.00057 0.00000 0.00052 0.00052 1.92446 R26 1.92748 0.00023 0.00000 0.00045 0.00045 1.92793 R27 1.84131 0.00243 0.00000 0.00046 0.00046 1.84178 A1 1.93545 0.00007 0.00000 -0.00078 -0.00080 1.93465 A2 2.16662 -0.00212 0.00000 -0.00138 -0.00141 2.16521 A3 2.18097 0.00204 0.00000 0.00196 0.00193 2.18290 A4 2.02063 0.00118 0.00000 0.00217 0.00217 2.02280 A5 1.95030 0.00149 0.00000 0.00554 0.00551 1.95581 A6 1.91086 -0.00073 0.00000 0.00218 0.00213 1.91299 A7 1.88619 -0.00001 0.00000 -0.00599 -0.00599 1.88021 A8 1.95315 -0.00040 0.00000 0.00576 0.00572 1.95887 A9 1.91869 -0.00073 0.00000 -0.00593 -0.00592 1.91277 A10 1.84035 0.00031 0.00000 -0.00246 -0.00244 1.83791 A11 1.86377 -0.00013 0.00000 -0.00030 -0.00030 1.86347 A12 1.90270 0.00016 0.00000 0.00041 0.00041 1.90311 A13 1.91054 0.00006 0.00000 -0.00118 -0.00118 1.90936 A14 1.95626 -0.00027 0.00000 0.00125 0.00125 1.95750 A15 1.94914 0.00013 0.00000 -0.00204 -0.00204 1.94710 A16 1.88093 0.00006 0.00000 0.00180 0.00181 1.88274 A17 1.96166 0.00008 0.00000 0.00235 0.00235 1.96401 A18 1.95218 -0.00025 0.00000 0.00144 0.00144 1.95362 A19 1.91970 -0.00007 0.00000 -0.00344 -0.00344 1.91625 A20 1.89625 0.00021 0.00000 -0.00359 -0.00359 1.89266 A21 1.89104 -0.00005 0.00000 0.00261 0.00261 1.89365 A22 1.83799 0.00008 0.00000 0.00057 0.00057 1.83856 A23 1.95834 -0.00042 0.00000 0.00048 0.00048 1.95882 A24 1.90723 0.00014 0.00000 -0.00295 -0.00295 1.90428 A25 1.92283 -0.00002 0.00000 0.00080 0.00080 1.92363 A26 1.90871 0.00016 0.00000 0.00142 0.00142 1.91013 A27 1.90138 0.00024 0.00000 -0.00311 -0.00311 1.89827 A28 1.86287 -0.00007 0.00000 0.00354 0.00354 1.86641 A29 1.94266 0.00043 0.00000 0.00005 0.00005 1.94271 A30 2.20179 0.00026 0.00000 0.00116 0.00116 2.20295 A31 2.13865 -0.00069 0.00000 -0.00118 -0.00118 2.13747 A32 1.91274 -0.00040 0.00000 -0.01323 -0.01322 1.89952 A33 1.92262 0.00012 0.00000 -0.00445 -0.00444 1.91818 A34 1.91746 0.00003 0.00000 -0.00159 -0.00157 1.91589 A35 1.93204 0.00038 0.00000 0.00696 0.00688 1.93892 A36 1.89658 -0.00001 0.00000 0.00551 0.00544 1.90201 A37 1.88201 -0.00011 0.00000 0.00727 0.00723 1.88924 A38 1.84863 0.00043 0.00000 0.00135 0.00135 1.84998 A39 1.96861 -0.00041 0.00000 0.01482 0.01477 1.98338 A40 2.17057 0.00042 0.00000 -0.01635 -0.01641 2.15417 A41 2.14275 0.00001 0.00000 0.00240 0.00235 2.14510 A42 1.92412 0.00028 0.00000 0.00233 0.00233 1.92645 A43 1.90150 -0.00024 0.00000 -0.00843 -0.00843 1.89307 A44 1.86435 -0.00012 0.00000 -0.00376 -0.00377 1.86057 A45 1.85601 -0.00007 0.00000 0.00181 0.00181 1.85781 D1 -3.10722 0.00015 0.00000 0.03216 0.03215 -3.07507 D2 0.01658 -0.00006 0.00000 0.01999 0.02000 0.03658 D3 -2.88602 -0.00010 0.00000 -0.00338 -0.00339 -2.88941 D4 -0.71213 -0.00010 0.00000 0.00951 0.00951 -0.70262 D5 1.28395 -0.00011 0.00000 0.00452 0.00452 1.28847 D6 0.27354 0.00016 0.00000 0.00895 0.00895 0.28249 D7 2.44743 0.00017 0.00000 0.02184 0.02185 2.46928 D8 -1.83967 0.00016 0.00000 0.01685 0.01686 -1.82281 D9 3.02726 -0.00001 0.00000 -0.07008 -0.07008 2.95719 D10 0.91037 0.00030 0.00000 -0.07163 -0.07163 0.83874 D11 -1.14315 0.00010 0.00000 -0.07337 -0.07337 -1.21652 D12 -2.84908 -0.00022 0.00000 0.07489 0.07490 -2.77418 D13 1.29544 -0.00037 0.00000 0.07678 0.07680 1.37223 D14 -0.74054 -0.00027 0.00000 0.07738 0.07739 -0.66315 D15 1.28401 -0.00007 0.00000 0.06368 0.06366 1.34767 D16 -0.85465 -0.00022 0.00000 0.06557 0.06556 -0.78910 D17 -2.89063 -0.00012 0.00000 0.06617 0.06615 -2.82448 D18 -0.75484 0.00025 0.00000 0.06697 0.06697 -0.68787 D19 -2.89351 0.00010 0.00000 0.06887 0.06887 -2.82464 D20 1.35370 0.00020 0.00000 0.06946 0.06946 1.42316 D21 -3.13669 0.00003 0.00000 0.00272 0.00272 -3.13397 D22 -1.01659 0.00005 0.00000 0.00279 0.00279 -1.01380 D23 1.02482 0.00003 0.00000 0.00580 0.00580 1.03062 D24 -1.05416 -0.00001 0.00000 0.00375 0.00375 -1.05041 D25 1.06595 0.00001 0.00000 0.00382 0.00382 1.06976 D26 3.10735 -0.00001 0.00000 0.00683 0.00683 3.11419 D27 1.05846 -0.00003 0.00000 0.00551 0.00551 1.06397 D28 -3.10462 -0.00001 0.00000 0.00558 0.00558 -3.09904 D29 -1.06321 -0.00003 0.00000 0.00859 0.00859 -1.05462 D30 -2.95520 0.00000 0.00000 -0.01867 -0.01867 -2.97386 D31 0.20024 0.00010 0.00000 -0.02140 -0.02140 0.17884 D32 -0.78527 -0.00011 0.00000 -0.01782 -0.01782 -0.80309 D33 2.37016 -0.00001 0.00000 -0.02055 -0.02055 2.34961 D34 1.20305 0.00007 0.00000 -0.01765 -0.01765 1.18540 D35 -1.92471 0.00016 0.00000 -0.02038 -0.02038 -1.94509 D36 3.10204 -0.00014 0.00000 0.00257 0.00255 3.10459 D37 -1.05141 0.00014 0.00000 -0.00032 -0.00030 -1.05171 D38 1.01940 0.00010 0.00000 0.00491 0.00490 1.02430 D39 0.98278 -0.00015 0.00000 0.00500 0.00499 0.98777 D40 3.11252 0.00014 0.00000 0.00212 0.00214 3.11466 D41 -1.09985 0.00010 0.00000 0.00735 0.00734 -1.09252 D42 -1.04724 -0.00029 0.00000 0.00172 0.00171 -1.04553 D43 1.08250 0.00000 0.00000 -0.00117 -0.00114 1.08136 D44 -3.12988 -0.00004 0.00000 0.00406 0.00406 -3.12582 D45 -3.11563 0.00006 0.00000 -0.00197 -0.00197 -3.11759 D46 0.01271 -0.00002 0.00000 0.00067 0.00067 0.01338 D47 -2.19841 0.00057 0.00000 0.27510 0.27507 -1.92335 D48 0.99589 0.00022 0.00000 0.25687 0.25689 1.25278 D49 1.96067 0.00044 0.00000 0.28492 0.28492 2.24560 D50 -1.12820 0.00009 0.00000 0.26669 0.26674 -0.86146 D51 -0.10298 0.00036 0.00000 0.26862 0.26857 0.16558 D52 3.09133 0.00001 0.00000 0.25038 0.25039 -2.94147 D53 3.00260 0.00016 0.00000 -0.01614 -0.01613 2.98647 D54 -1.24001 0.00003 0.00000 -0.02431 -0.02430 -1.26431 D55 -1.16231 -0.00001 0.00000 -0.03114 -0.03117 -1.19347 D56 0.87827 -0.00015 0.00000 -0.03931 -0.03934 0.83893 D57 0.91020 0.00012 0.00000 -0.01604 -0.01602 0.89417 D58 2.95077 -0.00001 0.00000 -0.02422 -0.02419 2.92658 D59 -3.09936 -0.00027 0.00000 -0.02854 -0.02863 -3.12799 D60 -0.00952 0.00008 0.00000 -0.01130 -0.01121 -0.02073 Item Value Threshold Converged? Maximum Force 0.002679 0.002500 NO RMS Force 0.000637 0.001667 YES Maximum Displacement 0.557443 0.010000 NO RMS Displacement 0.126749 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350312 0.000000 3 C 1.513021 2.359391 0.000000 4 O 1.212754 2.264574 2.422535 0.000000 5 C 2.371708 1.447258 3.704416 2.678459 0.000000 6 C 2.522147 3.694823 1.528158 2.835570 4.885984 7 C 3.635710 2.384661 4.712748 4.154917 1.523170 8 C 3.836497 4.879432 2.526704 4.244380 6.171670 9 C 4.893988 3.777112 6.124441 5.141784 2.542512 10 O 4.880939 6.025176 3.716336 5.067270 7.249620 11 O 4.276895 5.106907 2.852354 4.884692 6.463265 12 C 6.117188 4.877728 7.183089 6.522961 3.868785 13 N 5.256266 4.273049 6.576836 5.335976 2.966969 14 O 6.848266 5.677543 7.900514 7.198160 4.674765 15 O 6.660190 5.355850 7.615097 7.178537 4.504917 16 H 2.144971 2.498880 1.095245 3.208578 3.920610 17 H 2.121567 2.713887 1.096232 3.010410 4.029082 18 H 2.568555 2.079861 3.975811 2.513671 1.094438 19 H 2.725088 2.082261 4.109796 2.777514 1.091672 20 H 2.952458 4.057149 2.188201 3.167964 5.179297 21 H 2.615596 3.940805 2.162168 2.464409 4.909833 22 H 3.822161 2.601314 4.697354 4.464636 2.149400 23 H 3.946944 2.625216 4.831578 4.631509 2.162116 24 H 5.030979 4.088529 6.335273 5.098168 2.778244 25 H 5.660213 6.744915 4.393645 5.919005 8.017734 26 H 6.132472 5.211621 7.502650 6.092620 3.842682 27 H 5.611469 4.541426 6.812338 5.835552 3.433812 28 H 7.646733 6.424110 8.620287 8.071776 5.506830 6 7 8 9 10 6 C 0.000000 7 C 6.075952 0.000000 8 C 1.510141 7.227748 0.000000 9 C 7.402694 1.539462 8.625350 0.000000 10 O 2.368795 8.403702 1.356955 9.757446 0.000000 11 O 2.430727 7.328919 1.211046 8.779858 2.252188 12 C 8.567885 2.495353 9.685490 1.528806 10.886289 13 N 7.706957 2.462376 9.054481 1.467898 10.071374 14 O 9.289243 3.392167 10.336683 2.414497 11.569473 15 O 9.023826 3.079093 10.118739 2.418567 11.316376 16 H 2.191236 4.700152 2.950299 6.182846 4.103014 17 H 2.158830 4.853522 2.628487 6.280939 3.953898 18 H 5.019862 2.185232 6.283122 2.822055 7.329490 19 H 5.094157 2.175752 6.497442 2.817976 7.447389 20 H 1.096143 6.399828 2.128222 7.688950 2.525088 21 H 1.097296 6.235467 2.129803 7.431998 2.687189 22 H 6.140678 1.097799 7.128993 2.167988 8.383551 23 H 6.220072 1.095924 7.337482 2.157851 8.505107 24 H 7.540882 2.169432 8.756488 1.094064 9.871080 25 H 3.195306 9.100910 1.874909 10.490898 0.972827 26 H 8.590369 3.353156 9.957603 2.057392 10.951838 27 H 7.977463 2.747043 9.299352 2.035732 10.319024 28 H 10.050088 4.127121 11.050778 3.237758 12.308664 11 12 13 14 15 11 O 0.000000 12 C 9.699680 0.000000 13 N 9.375973 2.471261 0.000000 14 O 10.268111 1.353795 3.506488 0.000000 15 O 10.116648 1.212475 2.918831 2.255277 0.000000 16 H 3.135114 7.108586 6.590028 7.935591 7.370270 17 H 2.517678 7.225223 6.954483 7.788561 7.720151 18 H 6.584532 4.209868 3.363903 4.749619 5.062096 19 H 6.952827 4.225141 2.661554 5.181168 4.736126 20 H 3.175025 8.884706 7.800585 9.725913 9.249210 21 H 3.066863 8.698098 7.714226 9.339979 9.274897 22 H 7.060341 2.695994 3.408123 3.245448 3.359386 23 H 7.424214 2.712070 2.712069 3.839759 2.839043 24 H 8.918248 2.149899 2.087420 2.443311 3.265217 25 H 2.276854 11.560262 10.880842 12.201465 11.980962 26 H 10.297986 2.751736 1.018381 3.540139 3.236751 27 H 9.600957 2.570479 1.020217 3.806435 2.561145 28 H 10.921697 1.878752 4.211201 0.974627 2.289980 16 17 18 19 20 16 H 0.000000 17 H 1.742153 0.000000 18 H 4.450899 4.160733 0.000000 19 H 4.263111 4.666118 1.767174 0.000000 20 H 2.478197 3.067595 5.443232 5.170205 0.000000 21 H 3.072178 2.638133 4.820872 5.091925 1.744147 22 H 4.722658 4.587205 2.522236 3.070268 6.624868 23 H 4.569342 5.069227 3.086522 2.522251 6.421390 24 H 6.571647 6.407543 2.613138 3.151921 7.918329 25 H 4.714627 4.451208 8.090528 8.286024 3.436564 26 H 7.569991 7.861364 4.048474 3.520650 8.687059 27 H 6.661348 7.239827 4.063919 3.067347 7.988048 28 H 8.574367 8.480073 5.662790 6.002449 10.480068 21 22 23 24 25 21 H 0.000000 22 H 6.321305 0.000000 23 H 6.546241 1.762728 0.000000 24 H 7.423599 2.515167 3.064343 0.000000 25 H 3.538526 8.995872 9.190563 10.601246 0.000000 26 H 8.521691 4.191149 3.674802 2.331557 11.774208 27 H 8.109742 3.709597 2.576611 2.921104 11.118225 28 H 10.162461 3.926551 4.392495 3.399372 12.913022 26 27 28 26 H 0.000000 27 H 1.634530 0.000000 28 H 4.202346 4.332211 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367806 0.547835 -0.148567 2 8 0 0.201880 -0.017551 0.231297 3 6 0 2.541399 -0.322887 0.243551 4 8 0 1.449175 1.596558 -0.752167 5 6 0 -0.999926 0.683928 -0.166376 6 6 0 3.868821 0.429004 0.154799 7 6 0 -2.169251 -0.247733 0.124710 8 6 0 5.053578 -0.500260 0.039281 9 6 0 -3.521772 0.375797 -0.264957 10 8 0 6.223741 0.173645 0.173071 11 8 0 5.009915 -1.694212 -0.158720 12 6 0 -4.630855 -0.640093 0.009177 13 7 0 -3.739069 1.612947 0.494627 14 8 0 -5.198680 -1.140041 -1.113492 15 8 0 -4.997013 -0.944543 1.124226 16 1 0 2.369632 -0.744390 1.239740 17 1 0 2.560186 -1.183350 -0.435402 18 1 0 -0.929708 0.938792 -1.228407 19 1 0 -1.079300 1.615504 0.397197 20 1 0 4.026028 1.085582 1.018350 21 1 0 3.861556 1.093999 -0.718004 22 1 0 -2.027010 -1.186129 -0.426963 23 1 0 -2.193115 -0.504093 1.189961 24 1 0 -3.521759 0.623641 -1.330578 25 1 0 6.928278 -0.488366 0.064618 26 1 0 -4.555962 2.107475 0.140754 27 1 0 -3.944721 1.365756 1.462845 28 1 0 -5.891554 -1.759434 -0.819934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8757259 0.1487048 0.1430949 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 962.6979772715 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.808037537 A.U. after 15 cycles Convg = 0.5605D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002769397 RMS 0.000665812 Step number 34 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -3.59385 -0.70003 0.00000 0.00072 0.00169 Eigenvalues --- 0.00238 0.00276 0.00369 0.00746 0.01527 Eigenvalues --- 0.03338 0.03684 0.03855 0.03952 0.03984 Eigenvalues --- 0.04113 0.04329 0.04745 0.04957 0.05117 Eigenvalues --- 0.05233 0.05293 0.05347 0.05528 0.05803 Eigenvalues --- 0.06197 0.07114 0.08238 0.09141 0.09713 Eigenvalues --- 0.11489 0.11699 0.12533 0.13434 0.13739 Eigenvalues --- 0.15529 0.15914 0.15992 0.16298 0.16832 Eigenvalues --- 0.17803 0.19451 0.21318 0.21904 0.22194 Eigenvalues --- 0.23050 0.24086 0.24765 0.25106 0.26313 Eigenvalues --- 0.26956 0.27706 0.28050 0.29257 0.31299 Eigenvalues --- 0.33690 0.34262 0.34312 0.34378 0.34433 Eigenvalues --- 0.34453 0.34490 0.34558 0.34676 0.35389 Eigenvalues --- 0.37437 0.38262 0.43516 0.44038 0.47073 Eigenvalues --- 0.54262 0.65889 0.76638 0.83826 0.91573 Eigenvalues --- 0.93639 0.93859 1.008631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.593846 Eigenvector: 1 R1 0.10608 R2 -0.10716 R3 0.02317 R4 -0.03385 R5 0.09048 R6 0.02699 R7 -0.04318 R8 0.04227 R9 0.00036 R10 0.00368 R11 -0.05117 R12 -0.02014 R13 0.03492 R14 0.07394 R15 -0.03759 R16 0.02036 R17 0.13646 R18 0.04972 R19 -0.02071 R20 -0.24533 R21 0.09125 R22 0.02628 R23 0.21773 R24 -0.04716 R25 -0.07135 R26 -0.03478 R27 -0.03407 A1 -0.01677 A2 0.12403 A3 -0.10245 A4 -0.06751 A5 -0.14753 A6 0.03788 A7 0.04717 A8 -0.05659 A9 0.11423 A10 0.02108 A11 0.00193 A12 0.00571 A13 0.02181 A14 -0.01727 A15 -0.00753 A16 -0.00320 A17 -0.03434 A18 0.00131 A19 0.05532 A20 0.01726 A21 -0.03183 A22 -0.00738 A23 -0.06437 A24 0.06095 A25 -0.04253 A26 -0.00043 A27 0.05721 A28 -0.00834 A29 -0.05693 A30 -0.03619 A31 0.09285 A32 -0.00536 A33 0.00687 A34 -0.06664 A35 0.08822 A36 -0.05262 A37 0.02730 A38 -0.04926 A39 -0.39635 A40 0.40262 A41 0.00022 A42 -0.20041 A43 0.02030 A44 0.01887 A45 -0.02773 D1 -0.23733 D2 -0.06969 D3 0.18696 D4 0.03510 D5 0.10435 D6 0.01254 D7 -0.13932 D8 -0.07007 D9 0.04599 D10 0.06233 D11 0.05033 D12 -0.06330 D13 -0.06149 D14 -0.08805 D15 0.04243 D16 0.04424 D17 0.01767 D18 -0.02214 D19 -0.02033 D20 -0.04690 D21 0.00343 D22 0.00277 D23 0.00411 D24 0.00172 D25 0.00106 D26 0.00240 D27 -0.02001 D28 -0.02068 D29 -0.01933 D30 0.01555 D31 0.04220 D32 0.00622 D33 0.03288 D34 -0.00990 D35 0.01675 D36 -0.05177 D37 0.05802 D38 0.05487 D39 -0.08610 D40 0.02368 D41 0.02054 D42 -0.10813 D43 0.00166 D44 -0.00149 D45 0.00858 D46 -0.01782 D47 0.19229 D48 -0.01246 D49 0.13155 D50 -0.07321 D51 0.07750 D52 -0.12726 D53 -0.01112 D54 -0.08837 D55 0.04384 D56 -0.03342 D57 0.04927 D58 -0.02799 D59 -0.13734 D60 0.07532 Eigenvalue 2 out of range, new value = 0.700031 Eigenvector: 1 R1 -0.04011 R2 -0.05846 R3 0.01450 R4 0.01591 R5 -0.07325 R6 0.00250 R7 0.04091 R8 0.00603 R9 0.00703 R10 -0.03616 R11 -0.02160 R12 -0.00828 R13 0.02510 R14 0.01931 R15 -0.02317 R16 0.01847 R17 0.00724 R18 -0.03088 R19 0.01952 R20 -0.14738 R21 0.06389 R22 -0.06864 R23 0.10852 R24 -0.07988 R25 -0.03329 R26 -0.01146 R27 -0.10514 A1 -0.11211 A2 0.11959 A3 -0.01562 A4 0.24426 A5 0.10665 A6 -0.01400 A7 -0.10284 A8 0.14424 A9 -0.05651 A10 -0.10133 A11 0.03404 A12 0.03367 A13 -0.09868 A14 -0.00320 A15 0.00025 A16 0.03078 A17 0.00698 A18 -0.02064 A19 -0.00544 A20 0.00280 A21 0.00989 A22 0.00731 A23 -0.02602 A24 0.01616 A25 -0.02849 A26 0.00198 A27 0.05716 A28 -0.02056 A29 -0.00478 A30 -0.01757 A31 0.02315 A32 -0.02616 A33 0.01120 A34 0.03254 A35 0.06690 A36 -0.02430 A37 -0.06001 A38 0.02004 A39 -0.26162 A40 0.27021 A41 -0.00765 A42 -0.07484 A43 -0.01524 A44 -0.01349 A45 0.02151 D1 0.38967 D2 0.10162 D3 -0.32492 D4 -0.07089 D5 -0.25215 D6 -0.03611 D7 0.21791 D8 0.03666 D9 -0.11455 D10 -0.14970 D11 -0.14956 D12 0.13769 D13 0.14427 D14 0.15114 D15 -0.03515 D16 -0.02858 D17 -0.02170 D18 0.03915 D19 0.04572 D20 0.05260 D21 -0.04609 D22 -0.04948 D23 -0.08132 D24 0.01495 D25 0.01155 D26 -0.02028 D27 0.05259 D28 0.04919 D29 0.01736 D30 0.01152 D31 -0.06932 D32 -0.00810 D33 -0.08894 D34 0.00698 D35 -0.07385 D36 -0.03391 D37 0.03899 D38 -0.00784 D39 -0.03855 D40 0.03435 D41 -0.01248 D42 -0.04727 D43 0.02563 D44 -0.02120 D45 -0.03918 D46 0.03783 D47 -0.02508 D48 -0.05399 D49 -0.06407 D50 -0.09299 D51 -0.01545 D52 -0.04436 D53 0.06632 D54 -0.00051 D55 0.08428 D56 0.01745 D57 0.05661 D58 -0.01022 D59 -0.04361 D60 -0.00857 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.42106 -0.42106 Cosine: 0.982 > 0.970 Length: 1.134 GDIIS step was calculated using 2 of the last 21 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.16104680 RMS(Int)= 0.03606363 Iteration 2 RMS(Cart)= 0.05756379 RMS(Int)= 0.00355500 Iteration 3 RMS(Cart)= 0.00475422 RMS(Int)= 0.00023899 Iteration 4 RMS(Cart)= 0.00002468 RMS(Int)= 0.00023851 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023851 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55172 -0.00084 -0.00031 -0.01288 -0.01319 2.53853 R2 2.85920 0.00216 0.00044 0.03316 0.03360 2.89279 R3 2.29177 0.00057 -0.00004 0.00086 0.00081 2.29259 R4 2.73492 0.00020 0.00036 0.00282 0.00318 2.73810 R5 2.88780 -0.00076 -0.00038 -0.02532 -0.02570 2.86210 R6 2.06971 -0.00043 -0.00019 -0.00610 -0.00629 2.06343 R7 2.07158 0.00078 0.00039 0.01330 0.01370 2.08527 R8 2.87837 -0.00071 -0.00019 -0.01429 -0.01448 2.86390 R9 2.06819 0.00009 -0.00029 0.00266 0.00238 2.07056 R10 2.06296 0.00018 0.00003 0.00069 0.00072 2.06368 R11 2.85375 0.00082 0.00028 0.01812 0.01839 2.87215 R12 2.07141 -0.00026 0.00025 0.00003 0.00028 2.07169 R13 2.07359 -0.00042 -0.00016 -0.00668 -0.00684 2.06675 R14 2.90916 0.00021 0.00174 0.00061 0.00235 2.91152 R15 2.07454 -0.00030 0.00034 -0.00051 -0.00017 2.07437 R16 2.07100 0.00044 0.00010 0.00453 0.00463 2.07562 R17 2.56427 -0.00050 -0.00064 -0.02226 -0.02291 2.54137 R18 2.28855 0.00143 -0.00003 0.00586 0.00584 2.29438 R19 2.88902 0.00061 0.00064 0.01670 0.01733 2.90636 R20 2.77393 -0.00097 -0.00106 0.00082 -0.00024 2.77369 R21 2.06748 0.00042 -0.00040 -0.00075 -0.00115 2.06633 R22 1.83838 0.00277 -0.00012 0.02019 0.02007 1.85845 R23 2.55830 -0.00095 -0.00251 -0.03914 -0.04165 2.51665 R24 2.29125 0.00085 0.00043 0.00839 0.00882 2.30007 R25 1.92446 0.00020 0.00018 0.00641 0.00659 1.93105 R26 1.92793 0.00005 0.00016 0.00329 0.00345 1.93138 R27 1.84178 0.00219 0.00016 0.01998 0.02014 1.86192 A1 1.93465 -0.00012 -0.00028 -0.00873 -0.00980 1.92485 A2 2.16521 -0.00144 -0.00049 -0.02830 -0.02950 2.13571 A3 2.18290 0.00157 0.00067 0.03512 0.03492 2.21782 A4 2.02280 0.00114 0.00075 0.03010 0.03085 2.05365 A5 1.95581 0.00092 0.00192 0.04127 0.04305 1.99886 A6 1.91299 -0.00059 0.00074 -0.02021 -0.01995 1.89304 A7 1.88021 0.00013 -0.00208 -0.00157 -0.00355 1.87665 A8 1.95887 -0.00054 0.00199 0.00633 0.00825 1.96712 A9 1.91277 -0.00027 -0.00206 -0.01755 -0.01960 1.89317 A10 1.83791 0.00033 -0.00085 -0.01208 -0.01305 1.82486 A11 1.86347 -0.00009 -0.00010 -0.00201 -0.00215 1.86132 A12 1.90311 0.00021 0.00014 -0.00318 -0.00310 1.90002 A13 1.90936 0.00008 -0.00041 0.00307 0.00265 1.91201 A14 1.95750 -0.00036 0.00043 -0.01212 -0.01170 1.94580 A15 1.94710 0.00010 -0.00071 0.00980 0.00910 1.95620 A16 1.88274 0.00007 0.00063 0.00437 0.00503 1.88777 A17 1.96401 -0.00008 0.00082 0.00385 0.00467 1.96868 A18 1.95362 -0.00025 0.00050 -0.00226 -0.00177 1.95186 A19 1.91625 0.00017 -0.00120 -0.00431 -0.00552 1.91074 A20 1.89266 0.00029 -0.00125 0.00305 0.00180 1.89446 A21 1.89365 -0.00018 0.00091 -0.00094 -0.00002 1.89362 A22 1.83856 0.00005 0.00020 0.00045 0.00064 1.83920 A23 1.95882 -0.00074 0.00017 -0.00491 -0.00475 1.95406 A24 1.90428 0.00043 -0.00103 0.00274 0.00173 1.90601 A25 1.92363 -0.00023 0.00028 -0.00935 -0.00908 1.91455 A26 1.91013 0.00016 0.00049 0.00827 0.00876 1.91889 A27 1.89827 0.00054 -0.00108 0.00393 0.00279 1.90106 A28 1.86641 -0.00013 0.00123 -0.00036 0.00085 1.86726 A29 1.94271 0.00017 0.00002 0.00823 0.00824 1.95095 A30 2.20295 0.00007 0.00040 0.00108 0.00148 2.20443 A31 2.13747 -0.00024 -0.00041 -0.00927 -0.00968 2.12779 A32 1.89952 -0.00046 -0.00460 -0.01988 -0.02449 1.87503 A33 1.91818 0.00016 -0.00154 0.00029 -0.00108 1.91710 A34 1.91589 -0.00023 -0.00055 0.00083 0.00019 1.91608 A35 1.93892 0.00082 0.00239 0.02260 0.02493 1.96385 A36 1.90201 -0.00026 0.00189 -0.00378 -0.00212 1.89989 A37 1.88924 -0.00004 0.00252 -0.00000 0.00243 1.89167 A38 1.84998 0.00023 0.00047 0.01160 0.01207 1.86205 A39 1.98338 -0.00246 0.00514 0.00544 0.01010 1.99348 A40 2.15417 0.00249 -0.00571 -0.00847 -0.01466 2.13951 A41 2.14510 0.00001 0.00082 0.00457 0.00490 2.15000 A42 1.92645 -0.00068 0.00081 0.00435 0.00509 1.93154 A43 1.89307 -0.00017 -0.00294 -0.02138 -0.02440 1.86867 A44 1.86057 -0.00004 -0.00131 -0.01665 -0.01814 1.84244 A45 1.85781 -0.00017 0.00063 0.00239 0.00302 1.86084 D1 -3.07507 -0.00061 0.01119 0.08725 0.09721 -2.97786 D2 0.03658 -0.00028 0.00696 0.02066 0.02886 0.06544 D3 -2.88941 0.00047 -0.00118 -0.16719 -0.16857 -3.05798 D4 -0.70262 0.00000 0.00331 -0.14425 -0.14147 -0.84408 D5 1.28847 0.00016 0.00157 -0.16961 -0.16839 1.12008 D6 0.28249 0.00020 0.00312 -0.09845 -0.09481 0.18768 D7 2.46928 -0.00027 0.00761 -0.07551 -0.06770 2.40158 D8 -1.82281 -0.00012 0.00587 -0.10087 -0.09463 -1.91745 D9 2.95719 0.00011 -0.02440 0.08749 0.06309 3.02028 D10 0.83874 0.00047 -0.02494 0.10499 0.08004 0.91878 D11 -1.21652 0.00022 -0.02555 0.09979 0.07425 -1.14227 D12 -2.77418 -0.00039 0.02608 -0.07843 -0.05214 -2.82632 D13 1.37223 -0.00053 0.02674 -0.08360 -0.05665 1.31558 D14 -0.66315 -0.00054 0.02695 -0.08007 -0.05292 -0.71607 D15 1.34767 0.00009 0.02217 -0.08805 -0.06603 1.28164 D16 -0.78910 -0.00005 0.02283 -0.09323 -0.07054 -0.85964 D17 -2.82448 -0.00007 0.02303 -0.08969 -0.06681 -2.89129 D18 -0.68787 0.00018 0.02332 -0.06576 -0.04249 -0.73036 D19 -2.82464 0.00004 0.02398 -0.07093 -0.04700 -2.87164 D20 1.42316 0.00003 0.02419 -0.06740 -0.04327 1.37989 D21 -3.13397 0.00002 0.00095 -0.01122 -0.01028 3.13894 D22 -1.01380 0.00003 0.00097 -0.00209 -0.00114 -1.01494 D23 1.03062 -0.00001 0.00202 -0.00632 -0.00433 1.02630 D24 -1.05041 0.00001 0.00131 -0.02336 -0.02201 -1.07242 D25 1.06976 0.00002 0.00133 -0.01423 -0.01287 1.05689 D26 3.11419 -0.00002 0.00238 -0.01845 -0.01606 3.09813 D27 1.06397 -0.00008 0.00192 -0.01929 -0.01737 1.04661 D28 -3.09904 -0.00007 0.00194 -0.01016 -0.00823 -3.10727 D29 -1.05462 -0.00011 0.00299 -0.01438 -0.01142 -1.06603 D30 -2.97386 0.00008 -0.00650 -0.03825 -0.04475 -3.01861 D31 0.17884 0.00023 -0.00745 -0.04244 -0.04989 0.12895 D32 -0.80309 -0.00008 -0.00621 -0.03627 -0.04246 -0.84555 D33 2.34961 0.00007 -0.00716 -0.04045 -0.04760 2.30200 D34 1.18540 0.00003 -0.00615 -0.03466 -0.04080 1.14460 D35 -1.94509 0.00018 -0.00710 -0.03884 -0.04594 -1.99103 D36 3.10459 -0.00039 0.00089 -0.03860 -0.03772 3.06687 D37 -1.05171 0.00043 -0.00010 -0.02321 -0.02328 -1.07499 D38 1.02430 0.00034 0.00171 -0.02253 -0.02084 1.00346 D39 0.98777 -0.00055 0.00174 -0.04456 -0.04282 0.94495 D40 3.11466 0.00027 0.00074 -0.02917 -0.02838 3.08628 D41 -1.09252 0.00018 0.00256 -0.02849 -0.02594 -1.11846 D42 -1.04553 -0.00079 0.00059 -0.05094 -0.05036 -1.09590 D43 1.08136 0.00003 -0.00040 -0.03554 -0.03592 1.04544 D44 -3.12582 -0.00006 0.00141 -0.03486 -0.03348 3.12388 D45 -3.11759 0.00007 -0.00068 -0.00088 -0.00155 -3.11914 D46 0.01338 -0.00007 0.00023 0.00319 0.00340 0.01678 D47 -1.92335 0.00138 0.09578 0.29897 0.39454 -1.52881 D48 1.25278 0.00013 0.08945 0.24970 0.33914 1.59192 D49 2.24560 0.00097 0.09922 0.29739 0.39660 2.64220 D50 -0.86146 -0.00029 0.09289 0.24812 0.34121 -0.52025 D51 0.16558 0.00068 0.09352 0.28602 0.37946 0.54504 D52 -2.94147 -0.00057 0.08719 0.23675 0.32406 -2.61741 D53 2.98647 0.00017 -0.00562 0.05946 0.05378 3.04025 D54 -1.26431 -0.00035 -0.00846 0.02941 0.02099 -1.24332 D55 -1.19347 0.00023 -0.01085 0.04939 0.03845 -1.15503 D56 0.83893 -0.00029 -0.01370 0.01935 0.00566 0.84459 D57 0.89417 0.00038 -0.00558 0.05828 0.05270 0.94688 D58 2.92658 -0.00014 -0.00842 0.02824 0.01991 2.94649 D59 -3.12799 -0.00090 -0.00997 -0.05504 -0.06531 3.08989 D60 -0.02073 0.00040 -0.00390 -0.00636 -0.00997 -0.03070 Item Value Threshold Converged? Maximum Force 0.002769 0.002500 NO RMS Force 0.000666 0.001667 YES Maximum Displacement 1.000389 0.010000 NO RMS Displacement 0.193694 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.343333 0.000000 3 C 1.530801 2.360891 0.000000 4 O 1.213185 2.240819 2.460529 0.000000 5 C 2.389859 1.448939 3.718969 2.679119 0.000000 6 C 2.561657 3.719998 1.514558 2.927764 4.945446 7 C 3.638325 2.377859 4.694328 4.150839 1.515508 8 C 3.887766 4.878098 2.527400 4.373827 6.195080 9 C 4.904577 3.770926 6.115569 5.147214 2.533152 10 O 4.925805 6.039524 3.709434 5.185903 7.298582 11 O 4.332097 5.070571 2.860267 5.032493 6.438229 12 C 6.109570 4.855716 7.138179 6.520108 3.851944 13 N 5.260697 4.269953 6.591911 5.321380 2.970630 14 O 6.598495 5.384027 7.528508 7.030728 4.474979 15 O 6.802236 5.511205 7.774916 7.272411 4.604349 16 H 2.143444 2.532344 1.091919 3.208064 3.963819 17 H 2.139696 2.638774 1.103480 3.076892 3.948664 18 H 2.623614 2.080030 3.989560 2.590541 1.095695 19 H 2.720537 2.085902 4.149268 2.720784 1.092051 20 H 2.966739 4.124299 2.175033 3.188148 5.293775 21 H 2.675763 3.962859 2.143509 2.620339 4.975492 22 H 3.837584 2.595151 4.656031 4.491839 2.143894 23 H 3.915714 2.608195 4.802332 4.581626 2.150625 24 H 5.053178 4.079677 6.324981 5.125717 2.760084 25 H 5.719759 6.755049 4.402106 6.062622 8.055629 26 H 6.167158 5.227004 7.540952 6.118986 3.866996 27 H 5.582452 4.513817 6.800598 5.786627 3.420580 28 H 7.414254 6.156983 8.258548 7.919095 5.336458 6 7 8 9 10 6 C 0.000000 7 C 6.088846 0.000000 8 C 1.519875 7.182581 0.000000 9 C 7.436584 1.540708 8.600098 0.000000 10 O 2.373918 8.387306 1.344834 9.765937 0.000000 11 O 2.443216 7.215861 1.214135 8.682226 2.238085 12 C 8.555386 2.481697 9.590978 1.537978 10.826945 13 N 7.801039 2.462376 9.100056 1.467772 10.173461 14 O 8.946956 3.157084 9.863533 2.412330 11.129917 15 O 9.212229 3.213296 10.247193 2.421378 11.482849 16 H 2.182428 4.712977 2.923773 6.202817 4.094216 17 H 2.137880 4.726057 2.625123 6.159984 3.929747 18 H 5.067112 2.171115 6.297160 2.811318 7.354905 19 H 5.212708 2.175706 6.589327 2.807022 7.583867 20 H 1.096293 6.484397 2.138164 7.798306 2.554064 21 H 1.093676 6.251837 2.135611 7.474840 2.676124 22 H 6.099749 1.097709 7.018294 2.175437 8.285367 23 H 6.231964 1.098372 7.290103 2.162815 8.499244 24 H 7.561350 2.170217 8.723940 1.093454 9.858216 25 H 3.215459 9.061462 1.880242 10.473547 0.983448 26 H 8.714065 3.361630 10.032304 2.063339 11.086150 27 H 8.055054 2.718683 9.321009 2.019767 10.410570 28 H 9.711733 3.932198 10.567912 3.246720 11.859293 11 12 13 14 15 11 O 0.000000 12 C 9.513709 0.000000 13 N 9.338730 2.499789 0.000000 14 O 9.675302 1.331754 3.634336 0.000000 15 O 10.161668 1.217145 2.840876 2.242647 0.000000 16 H 3.077145 7.095376 6.627004 7.576303 7.581010 17 H 2.541374 7.053173 6.864094 7.253928 7.769802 18 H 6.565630 4.179993 3.384840 4.565584 5.120710 19 H 6.986909 4.227188 2.663702 5.067693 4.814033 20 H 3.176558 8.963394 7.972674 9.492181 9.526077 21 H 3.089823 8.691478 7.831334 9.029825 9.447542 22 H 6.887186 2.662457 3.411752 2.881829 3.519151 23 H 7.295505 2.719701 2.698763 3.608310 3.038896 24 H 8.830417 2.155929 2.088630 2.517685 3.232103 25 H 2.270857 11.462010 10.958987 11.698689 12.117789 26 H 10.287318 2.771218 1.021867 3.795883 3.041435 27 H 9.523100 2.585339 1.022040 3.883903 2.488030 28 H 10.306971 1.869462 4.333752 0.985287 2.281162 16 17 18 19 20 16 H 0.000000 17 H 1.736557 0.000000 18 H 4.488208 4.078450 0.000000 19 H 4.332575 4.618007 1.771731 0.000000 20 H 2.491073 3.057053 5.536200 5.349633 0.000000 21 H 3.063269 2.591660 4.874539 5.223715 1.741811 22 H 4.711077 4.432501 2.502802 3.070255 6.652873 23 H 4.570708 4.938767 3.073427 2.520697 6.511023 24 H 6.589505 6.290366 2.591129 3.120317 8.003871 25 H 4.707414 4.446336 8.108164 8.412243 3.473188 26 H 7.622752 7.793175 4.100294 3.539837 8.887063 27 H 6.670406 7.118566 4.067913 3.072487 8.155419 28 H 8.222005 7.952999 5.505352 5.912083 10.254545 21 22 23 24 25 21 H 0.000000 22 H 6.277332 0.000000 23 H 6.563712 1.765175 0.000000 24 H 7.450035 2.533308 3.068430 0.000000 25 H 3.546800 8.871373 9.158853 10.567256 0.000000 26 H 8.675949 4.205220 3.660870 2.356900 11.883471 27 H 8.213106 3.676753 2.530777 2.912650 11.180022 28 H 9.857055 3.614881 4.189697 3.468730 12.391746 26 27 28 26 H 0.000000 27 H 1.627643 0.000000 28 H 4.433038 4.411804 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352687 0.732250 -0.067070 2 8 0 0.188821 0.143657 0.254669 3 6 0 2.527677 -0.173176 0.311024 4 8 0 1.403894 1.782369 -0.672419 5 6 0 -1.032132 0.763625 -0.218973 6 6 0 3.893100 0.445378 0.094464 7 6 0 -2.163114 -0.183213 0.129087 8 6 0 5.007713 -0.587122 0.054467 9 6 0 -3.531426 0.363620 -0.320887 10 8 0 6.221613 -0.009701 0.014356 11 8 0 4.870352 -1.793457 0.050853 12 6 0 -4.582104 -0.717802 -0.017608 13 7 0 -3.812752 1.629358 0.366948 14 8 0 -4.746617 -1.608660 -0.993761 15 8 0 -5.190904 -0.763234 1.035359 16 1 0 2.380301 -0.521305 1.335413 17 1 0 2.455593 -1.085780 -0.305114 18 1 0 -0.955187 0.916227 -1.301257 19 1 0 -1.153722 1.740080 0.254660 20 1 0 4.131953 1.186588 0.866095 21 1 0 3.897692 0.997649 -0.849518 22 1 0 -1.976184 -1.157346 -0.341112 23 1 0 -2.185590 -0.349860 1.214510 24 1 0 -3.518741 0.551825 -1.397948 25 1 0 6.879879 -0.738967 -0.030665 26 1 0 -4.671166 2.051866 0.008029 27 1 0 -4.006545 1.402865 1.344553 28 1 0 -5.400696 -2.268504 -0.665772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6962524 0.1523141 0.1443535 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 963.0836549538 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.806840379 A.U. after 15 cycles Convg = 0.6166D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014200063 RMS 0.002902295 Step number 35 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.05D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -3.56980 -0.70852 0.00000 0.00106 0.00174 Eigenvalues --- 0.00241 0.00343 0.00451 0.00744 0.01618 Eigenvalues --- 0.03325 0.03775 0.03923 0.03965 0.04024 Eigenvalues --- 0.04126 0.04485 0.04761 0.05051 0.05122 Eigenvalues --- 0.05225 0.05324 0.05454 0.05543 0.05879 Eigenvalues --- 0.06177 0.07655 0.08523 0.09553 0.09761 Eigenvalues --- 0.11670 0.12390 0.12996 0.13640 0.13788 Eigenvalues --- 0.15778 0.15934 0.16234 0.16312 0.16958 Eigenvalues --- 0.19532 0.20759 0.21302 0.22051 0.22875 Eigenvalues --- 0.23323 0.24670 0.25084 0.25231 0.26537 Eigenvalues --- 0.26948 0.27710 0.28211 0.29299 0.32797 Eigenvalues --- 0.33857 0.34299 0.34322 0.34404 0.34434 Eigenvalues --- 0.34455 0.34513 0.34558 0.34866 0.35598 Eigenvalues --- 0.37619 0.38259 0.43529 0.44040 0.47392 Eigenvalues --- 0.55035 0.65979 0.76667 0.83776 0.91616 Eigenvalues --- 0.93639 0.93869 1.008321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.569801 Eigenvector: 1 R1 -0.10463 R2 0.10262 R3 -0.02307 R4 0.03266 R5 -0.08796 R6 -0.02577 R7 0.04116 R8 -0.04034 R9 -0.00046 R10 -0.00393 R11 0.04860 R12 0.02032 R13 -0.03389 R14 -0.07429 R15 0.03751 R16 -0.02101 R17 -0.13344 R18 -0.05107 R19 0.01912 R20 0.24579 R21 -0.09159 R22 -0.03091 R23 -0.21089 R24 0.04558 R25 0.07081 R26 0.03474 R27 0.03020 A1 0.01289 A2 -0.12277 A3 0.09423 A4 0.06312 A5 0.14364 A6 -0.04013 A7 -0.04627 A8 0.05646 A9 -0.11151 A10 -0.02255 A11 -0.00198 A12 -0.00605 A13 -0.02166 A14 0.01839 A15 0.00719 A16 0.00284 A17 0.03294 A18 -0.00056 A19 -0.05480 A20 -0.01717 A21 0.03241 A22 0.00675 A23 0.06558 A24 -0.06198 A25 0.04319 A26 0.00001 A27 -0.05757 A28 0.00866 A29 0.05609 A30 0.03498 A31 -0.09093 A32 0.00750 A33 -0.00756 A34 0.06764 A35 -0.09090 A36 0.05512 A37 -0.02710 A38 0.04826 A39 0.40242 A40 -0.40188 A41 0.00350 A42 0.20231 A43 -0.01687 A44 -0.01527 A45 0.02822 D1 0.23049 D2 0.07762 D3 -0.18852 D4 -0.03697 D5 -0.10517 D6 -0.01103 D7 0.14052 D8 0.07232 D9 -0.04608 D10 -0.06352 D11 -0.05092 D12 0.06675 D13 0.06522 D14 0.09139 D15 -0.04407 D16 -0.04560 D17 -0.01944 D18 0.02070 D19 0.01917 D20 0.04534 D21 -0.00352 D22 -0.00300 D23 -0.00367 D24 -0.00182 D25 -0.00130 D26 -0.00197 D27 0.02011 D28 0.02063 D29 0.01996 D30 -0.01551 D31 -0.04244 D32 -0.00603 D33 -0.03296 D34 0.00977 D35 -0.01716 D36 0.05210 D37 -0.05892 D38 -0.05532 D39 0.08671 D40 -0.02431 D41 -0.02072 D42 0.10971 D43 -0.00131 D44 0.00228 D45 -0.00842 D46 0.01760 D47 -0.19585 D48 0.01531 D49 -0.13551 D50 0.07565 D51 -0.08106 D52 0.13010 D53 0.01214 D54 0.08787 D55 -0.04272 D56 0.03301 D57 -0.04920 D58 0.02653 D59 0.13531 D60 -0.07184 Eigenvalue 2 out of range, new value = 0.708520 Eigenvector: 1 R1 -0.03934 R2 -0.06057 R3 0.01418 R4 0.01557 R5 -0.07206 R6 0.00294 R7 0.04003 R8 0.00673 R9 0.00693 R10 -0.03621 R11 -0.02236 R12 -0.00813 R13 0.02550 R14 0.01944 R15 -0.02298 R16 0.01817 R17 0.00781 R18 -0.03161 R19 0.01886 R20 -0.14725 R21 0.06380 R22 -0.07025 R23 0.10946 R24 -0.08047 R25 -0.03367 R26 -0.01165 R27 -0.10659 A1 -0.11815 A2 0.11497 A3 -0.02402 A4 0.24261 A5 0.10524 A6 -0.01861 A7 -0.10607 A8 0.14473 A9 -0.05540 A10 -0.10131 A11 0.03509 A12 0.03365 A13 -0.09842 A14 -0.00244 A15 -0.00019 A16 0.03033 A17 0.00683 A18 -0.02028 A19 -0.00513 A20 0.00266 A21 0.00968 A22 0.00710 A23 -0.02585 A24 0.01654 A25 -0.02824 A26 0.00177 A27 0.05642 A28 -0.02059 A29 -0.00530 A30 -0.01773 A31 0.02345 A32 -0.02641 A33 0.01082 A34 0.03260 A35 0.06756 A36 -0.02418 A37 -0.05941 A38 0.01957 A39 -0.26087 A40 0.26820 A41 -0.00790 A42 -0.07806 A43 -0.01683 A44 -0.01454 A45 0.02139 D1 0.38414 D2 0.10370 D3 -0.32747 D4 -0.06951 D5 -0.24807 D6 -0.03993 D7 0.21803 D8 0.03947 D9 -0.11361 D10 -0.14919 D11 -0.14873 D12 0.14375 D13 0.15049 D14 0.15700 D15 -0.03945 D16 -0.03271 D17 -0.02621 D18 0.03679 D19 0.04354 D20 0.05004 D21 -0.04593 D22 -0.04937 D23 -0.08082 D24 0.01493 D25 0.01149 D26 -0.01996 D27 0.05221 D28 0.04877 D29 0.01732 D30 0.01150 D31 -0.06900 D32 -0.00791 D33 -0.08841 D34 0.00680 D35 -0.07370 D36 -0.03360 D37 0.03892 D38 -0.00735 D39 -0.03844 D40 0.03408 D41 -0.01219 D42 -0.04739 D43 0.02512 D44 -0.02115 D45 -0.03883 D46 0.03744 D47 -0.02503 D48 -0.05518 D49 -0.06233 D50 -0.09248 D51 -0.01431 D52 -0.04446 D53 0.06587 D54 -0.00050 D55 0.08386 D56 0.01749 D57 0.05592 D58 -0.01045 D59 -0.03929 D60 -0.01264 Cosine: 0.738 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06011194 RMS(Int)= 0.00106108 Iteration 2 RMS(Cart)= 0.00346764 RMS(Int)= 0.00011263 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00011261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53853 0.00472 0.00000 0.01113 0.01113 2.54966 R2 2.89279 -0.00943 0.00000 -0.02856 -0.02856 2.86423 R3 2.29259 0.00031 0.00000 -0.00035 -0.00035 2.29224 R4 2.73810 -0.00238 0.00000 -0.00322 -0.00322 2.73488 R5 2.86210 0.00537 0.00000 0.02143 0.02143 2.88353 R6 2.06343 0.00237 0.00000 0.00624 0.00624 2.06967 R7 2.08527 -0.00384 0.00000 -0.01135 -0.01135 2.07392 R8 2.86390 0.00374 0.00000 0.01222 0.01222 2.87612 R9 2.07056 -0.00015 0.00000 -0.00231 -0.00231 2.06825 R10 2.06368 -0.00041 0.00000 -0.00063 -0.00063 2.06305 R11 2.87215 -0.00476 0.00000 -0.01634 -0.01634 2.85580 R12 2.07169 -0.00010 0.00000 -0.00018 -0.00018 2.07152 R13 2.06675 0.00240 0.00000 0.00559 0.00559 2.07234 R14 2.91152 0.00122 0.00000 0.00375 0.00375 2.91526 R15 2.07437 -0.00082 0.00000 0.00034 0.00034 2.07471 R16 2.07562 -0.00055 0.00000 -0.00315 -0.00315 2.07247 R17 2.54137 0.00702 0.00000 0.01967 0.01967 2.56104 R18 2.29438 -0.00162 0.00000 -0.00452 -0.00452 2.28987 R19 2.90636 -0.00262 0.00000 -0.01347 -0.01347 2.89289 R20 2.77369 -0.00480 0.00000 -0.00626 -0.00626 2.76742 R21 2.06633 0.00158 0.00000 0.00067 0.00067 2.06700 R22 1.85845 -0.00716 0.00000 -0.01786 -0.01786 1.84059 R23 2.51665 0.01420 0.00000 0.03265 0.03265 2.54930 R24 2.30007 -0.00384 0.00000 -0.00717 -0.00717 2.29290 R25 1.93105 -0.00250 0.00000 -0.00567 -0.00567 1.92537 R26 1.93138 -0.00089 0.00000 -0.00266 -0.00266 1.92872 R27 1.86192 -0.00722 0.00000 -0.01775 -0.01775 1.84418 A1 1.92485 -0.00092 0.00000 0.00584 0.00552 1.93037 A2 2.13571 0.00917 0.00000 0.02510 0.02479 2.16050 A3 2.21782 -0.00789 0.00000 -0.02656 -0.02691 2.19091 A4 2.05365 -0.00696 0.00000 -0.02746 -0.02746 2.02619 A5 1.99886 -0.00773 0.00000 -0.02898 -0.02898 1.96988 A6 1.89304 0.00373 0.00000 0.02117 0.02117 1.91420 A7 1.87665 0.00043 0.00000 -0.00546 -0.00544 1.87121 A8 1.96712 0.00030 0.00000 0.00048 0.00057 1.96769 A9 1.89317 0.00472 0.00000 0.01386 0.01371 1.90688 A10 1.82486 -0.00084 0.00000 0.00110 0.00106 1.82592 A11 1.86132 -0.00014 0.00000 0.00093 0.00088 1.86220 A12 1.90002 -0.00037 0.00000 0.00330 0.00324 1.90326 A13 1.91201 0.00043 0.00000 -0.00323 -0.00326 1.90875 A14 1.94580 0.00104 0.00000 0.01197 0.01196 1.95776 A15 1.95620 -0.00056 0.00000 -0.01058 -0.01057 1.94563 A16 1.88777 -0.00039 0.00000 -0.00219 -0.00215 1.88562 A17 1.96868 -0.00236 0.00000 -0.00480 -0.00480 1.96387 A18 1.95186 0.00113 0.00000 0.00360 0.00359 1.95544 A19 1.91074 0.00179 0.00000 0.00374 0.00374 1.91448 A20 1.89446 0.00032 0.00000 -0.00305 -0.00305 1.89141 A21 1.89362 -0.00007 0.00000 0.00323 0.00324 1.89686 A22 1.83920 -0.00074 0.00000 -0.00254 -0.00254 1.83665 A23 1.95406 0.00036 0.00000 0.00383 0.00382 1.95788 A24 1.90601 0.00034 0.00000 -0.00457 -0.00456 1.90145 A25 1.91455 -0.00008 0.00000 0.00946 0.00947 1.92401 A26 1.91889 -0.00064 0.00000 -0.00644 -0.00644 1.91244 A27 1.90106 -0.00010 0.00000 -0.00473 -0.00477 1.89629 A28 1.86726 0.00011 0.00000 0.00245 0.00244 1.86970 A29 1.95095 -0.00237 0.00000 -0.00683 -0.00683 1.94412 A30 2.20443 -0.00233 0.00000 -0.00145 -0.00145 2.20298 A31 2.12779 0.00470 0.00000 0.00829 0.00829 2.13608 A32 1.87503 0.00182 0.00000 0.00868 0.00861 1.88364 A33 1.91710 0.00015 0.00000 -0.00379 -0.00378 1.91332 A34 1.91608 -0.00145 0.00000 -0.00086 -0.00092 1.91516 A35 1.96385 -0.00100 0.00000 -0.01676 -0.01673 1.94712 A36 1.89989 -0.00044 0.00000 0.00959 0.00958 1.90947 A37 1.89167 0.00085 0.00000 0.00339 0.00342 1.89509 A38 1.86205 -0.00243 0.00000 -0.00945 -0.00945 1.85259 A39 1.99348 -0.00520 0.00000 0.00302 0.00279 1.99627 A40 2.13951 0.00495 0.00000 -0.00028 -0.00051 2.13900 A41 2.15000 0.00025 0.00000 -0.00200 -0.00222 2.14777 A42 1.93154 -0.00350 0.00000 -0.00215 -0.00218 1.92936 A43 1.86867 0.00260 0.00000 0.01381 0.01378 1.88245 A44 1.84244 -0.00011 0.00000 0.01036 0.01030 1.85273 A45 1.86084 0.00007 0.00000 0.00010 0.00010 1.86094 D1 -2.97786 -0.00369 0.00000 -0.04091 -0.04154 -3.01940 D2 0.06544 -0.00057 0.00000 0.00204 0.00267 0.06811 D3 -3.05798 0.00387 0.00000 0.04591 0.04585 -3.01214 D4 -0.84408 0.00146 0.00000 0.04192 0.04166 -0.80243 D5 1.12008 0.00249 0.00000 0.05067 0.05039 1.17047 D6 0.18768 -0.00067 0.00000 -0.00334 -0.00299 0.18468 D7 2.40158 -0.00308 0.00000 -0.00732 -0.00718 2.39440 D8 -1.91745 -0.00205 0.00000 0.00143 0.00155 -1.91589 D9 3.02028 0.00054 0.00000 -0.07691 -0.07691 2.94337 D10 0.91878 -0.00041 0.00000 -0.09350 -0.09350 0.82528 D11 -1.14227 0.00003 0.00000 -0.09092 -0.09092 -1.23319 D12 -2.82632 -0.00005 0.00000 0.06388 0.06394 -2.76238 D13 1.31558 0.00043 0.00000 0.06876 0.06882 1.38441 D14 -0.71607 -0.00045 0.00000 0.06742 0.06747 -0.64860 D15 1.28164 0.00094 0.00000 0.05826 0.05824 1.33989 D16 -0.85964 0.00142 0.00000 0.06314 0.06313 -0.79651 D17 -2.89129 0.00054 0.00000 0.06180 0.06178 -2.82951 D18 -0.73036 -0.00113 0.00000 0.04805 0.04800 -0.68236 D19 -2.87164 -0.00064 0.00000 0.05293 0.05289 -2.81875 D20 1.37989 -0.00153 0.00000 0.05158 0.05154 1.43143 D21 3.13894 0.00015 0.00000 0.00839 0.00839 -3.13586 D22 -1.01494 -0.00018 0.00000 -0.00039 -0.00039 -1.01533 D23 1.02630 0.00010 0.00000 0.00535 0.00533 1.03162 D24 -1.07242 0.00020 0.00000 0.01961 0.01964 -1.05278 D25 1.05689 -0.00014 0.00000 0.01084 0.01086 1.06775 D26 3.09813 0.00014 0.00000 0.01657 0.01658 3.11471 D27 1.04661 0.00004 0.00000 0.01786 0.01785 1.06446 D28 -3.10727 -0.00030 0.00000 0.00908 0.00907 -3.09820 D29 -1.06603 -0.00002 0.00000 0.01481 0.01478 -1.05125 D30 -3.01861 0.00023 0.00000 0.01597 0.01596 -3.00265 D31 0.12895 0.00045 0.00000 0.01451 0.01451 0.14346 D32 -0.84555 0.00028 0.00000 0.01500 0.01500 -0.83055 D33 2.30200 0.00050 0.00000 0.01355 0.01355 2.31556 D34 1.14460 -0.00046 0.00000 0.01211 0.01211 1.15671 D35 -1.99103 -0.00023 0.00000 0.01066 0.01066 -1.98037 D36 3.06687 -0.00006 0.00000 0.02542 0.02544 3.09230 D37 -1.07499 -0.00005 0.00000 0.00811 0.00810 -1.06689 D38 1.00346 0.00021 0.00000 0.00942 0.00943 1.01289 D39 0.94495 -0.00029 0.00000 0.03313 0.03314 0.97809 D40 3.08628 -0.00028 0.00000 0.01581 0.01581 3.10208 D41 -1.11846 -0.00003 0.00000 0.01712 0.01713 -1.10133 D42 -1.09590 0.00000 0.00000 0.03658 0.03658 -1.05932 D43 1.04544 0.00001 0.00000 0.01927 0.01924 1.06468 D44 3.12388 0.00027 0.00000 0.02058 0.02057 -3.13873 D45 -3.11914 -0.00002 0.00000 -0.00156 -0.00156 -3.12071 D46 0.01678 -0.00026 0.00000 -0.00021 -0.00021 0.01657 D47 -1.52881 0.00108 0.00000 -0.03059 -0.03064 -1.55945 D48 1.59192 0.00059 0.00000 0.00791 0.00787 1.59980 D49 2.64220 0.00029 0.00000 -0.02139 -0.02140 2.62080 D50 -0.52025 -0.00021 0.00000 0.01711 0.01711 -0.50314 D51 0.54504 0.00015 0.00000 -0.02150 -0.02146 0.52358 D52 -2.61741 -0.00034 0.00000 0.01701 0.01706 -2.60036 D53 3.04025 -0.00097 0.00000 -0.04293 -0.04298 2.99727 D54 -1.24332 -0.00144 0.00000 -0.02410 -0.02412 -1.26744 D55 -1.15503 0.00078 0.00000 -0.04546 -0.04545 -1.20047 D56 0.84459 0.00031 0.00000 -0.02663 -0.02658 0.81801 D57 0.94688 0.00018 0.00000 -0.04170 -0.04170 0.90517 D58 2.94649 -0.00029 0.00000 -0.02287 -0.02284 2.92365 D59 3.08989 -0.00007 0.00000 0.03247 0.03246 3.12235 D60 -0.03070 0.00037 0.00000 -0.00631 -0.00630 -0.03699 Item Value Threshold Converged? Maximum Force 0.014200 0.002500 NO RMS Force 0.002902 0.001667 NO Maximum Displacement 0.232651 0.010000 NO RMS Displacement 0.061279 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349224 0.000000 3 C 1.515685 2.357303 0.000000 4 O 1.213001 2.260990 2.430127 0.000000 5 C 2.373288 1.447234 3.702492 2.677381 0.000000 6 C 2.534372 3.710424 1.525899 2.852809 4.906067 7 C 3.632797 2.382544 4.699336 4.151900 1.521976 8 C 3.844136 4.869500 2.525610 4.272004 6.159979 9 C 4.895232 3.778071 6.115668 5.142566 2.543411 10 O 4.890292 6.032137 3.716200 5.086580 7.257563 11 O 4.280535 5.067256 2.849685 4.923471 6.416718 12 C 6.104234 4.864874 7.152288 6.514151 3.861100 13 N 5.263507 4.271342 6.585983 5.343794 2.969673 14 O 6.616627 5.431296 7.580627 7.035031 4.520535 15 O 6.808080 5.519685 7.797589 7.280484 4.605973 16 H 2.148174 2.532603 1.095222 3.199436 3.956388 17 H 2.118070 2.649947 1.097473 3.041784 3.960024 18 H 2.566610 2.079969 3.958361 2.514579 1.094471 19 H 2.734022 2.081837 4.131351 2.779040 1.091717 20 H 2.972970 4.120287 2.187535 3.165316 5.259538 21 H 2.624935 3.938014 2.158394 2.496374 4.908181 22 H 3.811661 2.597134 4.661331 4.458129 2.146339 23 H 3.947111 2.623889 4.832123 4.628276 2.161930 24 H 5.025911 4.086348 6.314008 5.093311 2.773551 25 H 5.669447 6.740585 4.395087 5.945553 8.010477 26 H 6.143717 5.213607 7.514030 6.105752 3.848763 27 H 5.621942 4.538796 6.828462 5.848315 3.437951 28 H 7.439820 6.207800 8.325303 7.927042 5.377439 6 7 8 9 10 6 C 0.000000 7 C 6.080404 0.000000 8 C 1.511226 7.185338 0.000000 9 C 7.413596 1.542690 8.587122 0.000000 10 O 2.369473 8.386546 1.355242 9.744856 0.000000 11 O 2.432343 7.235137 1.211745 8.688873 2.250402 12 C 8.553539 2.485363 9.608734 1.530851 10.838391 13 N 7.768120 2.458072 9.076009 1.464457 10.137106 14 O 8.983247 3.192104 9.919146 2.422437 11.181281 15 O 9.222251 3.217974 10.284590 2.411388 11.513079 16 H 2.195425 4.742304 2.952107 6.227779 4.117121 17 H 2.153457 4.746564 2.619499 6.180742 3.940793 18 H 4.996749 2.184381 6.230452 2.823334 7.277613 19 H 5.170144 2.173686 6.548556 2.816961 7.533937 20 H 1.096200 6.483654 2.128290 7.783853 2.535911 21 H 1.096636 6.209734 2.132629 7.411312 2.677879 22 H 6.095358 1.097891 7.027256 2.172595 8.293934 23 H 6.259246 1.096703 7.332015 2.159790 8.540224 24 H 7.519164 2.171556 8.686005 1.093810 9.810396 25 H 3.198154 9.059783 1.876032 10.452126 0.973999 26 H 8.651228 3.352875 9.978692 2.056681 11.015338 27 H 8.063010 2.735213 9.343360 2.025576 10.422126 28 H 9.766207 3.965463 10.650749 3.245605 11.938284 11 12 13 14 15 11 O 0.000000 12 C 9.556854 0.000000 13 N 9.335471 2.477078 0.000000 14 O 9.755068 1.349033 3.628127 0.000000 15 O 10.230032 1.213352 2.805254 2.253420 0.000000 16 H 3.119313 7.140617 6.635725 7.666242 7.635315 17 H 2.512583 7.086542 6.876979 7.328372 7.807777 18 H 6.516950 4.202027 3.373858 4.628160 5.130726 19 H 6.959265 4.222823 2.664157 5.100600 4.793172 20 H 3.167881 8.967026 7.948309 9.533667 9.540557 21 H 3.080982 8.648359 7.756014 9.024947 9.412809 22 H 6.912775 2.679662 3.405260 2.929806 3.546026 23 H 7.352833 2.703820 2.698552 3.621801 3.028932 24 H 8.810278 2.156977 2.088512 2.527099 3.225984 25 H 2.276915 11.478110 10.922102 11.754745 12.156766 26 H 10.258888 2.764112 1.018864 3.787906 3.029852 27 H 9.567942 2.560309 1.020633 3.876912 2.444207 28 H 10.420231 1.877643 4.310819 0.975896 2.291846 16 17 18 19 20 16 H 0.000000 17 H 1.735116 0.000000 18 H 4.471426 4.094795 0.000000 19 H 4.304904 4.625945 1.769088 0.000000 20 H 2.487941 3.064117 5.467360 5.309232 0.000000 21 H 3.073785 2.633997 4.771545 5.157037 1.742400 22 H 4.753772 4.453356 2.518240 3.067266 6.656415 23 H 4.623318 4.968112 3.086673 2.519458 6.548435 24 H 6.604673 6.307741 2.608639 3.143118 7.970456 25 H 4.726315 4.440016 8.027567 8.357512 3.445213 26 H 7.616565 7.789253 4.064335 3.523948 8.833038 27 H 6.713376 7.157413 4.073415 3.080191 8.172216 28 H 8.330691 8.042234 5.562654 5.933584 10.312064 21 22 23 24 25 21 H 0.000000 22 H 6.239827 0.000000 23 H 6.557584 1.765569 0.000000 24 H 7.366772 2.522679 3.065810 0.000000 25 H 3.535998 8.879921 9.199907 10.516845 0.000000 26 H 8.563718 4.194030 3.663255 2.339806 11.813107 27 H 8.177522 3.694106 2.554030 2.916356 11.193473 28 H 9.867463 3.672010 4.203659 3.465311 12.480356 26 27 28 26 H 0.000000 27 H 1.630461 0.000000 28 H 4.410078 4.387566 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360373 -0.647605 0.077222 2 8 0 0.192656 -0.100292 -0.319380 3 6 0 2.529075 0.209139 -0.367105 4 8 0 1.439722 -1.654675 0.748701 5 6 0 -1.009198 -0.736538 0.175822 6 6 0 3.880399 -0.449319 -0.104956 7 6 0 -2.165345 0.197219 -0.152552 8 6 0 5.010403 0.552312 -0.044689 9 6 0 -3.519786 -0.360284 0.331777 10 8 0 6.215432 -0.064987 0.014687 11 8 0 4.898389 1.758866 -0.042453 12 6 0 -4.597271 0.680774 0.017568 13 7 0 -3.793183 -1.635620 -0.334111 14 8 0 -4.799572 1.585866 0.997249 15 8 0 -5.227139 0.675979 -1.019479 16 1 0 2.395913 0.499914 -1.414592 17 1 0 2.471444 1.152027 0.191544 18 1 0 -0.906848 -0.904399 1.252490 19 1 0 -1.130135 -1.707817 -0.307746 20 1 0 4.125567 -1.201480 -0.863773 21 1 0 3.846260 -0.997885 0.844002 22 1 0 -1.980115 1.172474 0.316418 23 1 0 -2.221937 0.364875 -1.234885 24 1 0 -3.483800 -0.531532 1.411499 25 1 0 6.880661 0.644292 0.070079 26 1 0 -4.613371 -2.082742 0.072652 27 1 0 -4.031275 -1.436307 -1.306365 28 1 0 -5.487894 2.197676 0.674334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7725259 0.1514585 0.1442804 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 963.9006979457 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.808422943 A.U. after 15 cycles Convg = 0.8116D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006821886 RMS 0.001093325 Step number 36 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.14D-01 RLast= 3.02D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -3.73207 -0.70574 0.00000 0.00106 0.00174 Eigenvalues --- 0.00241 0.00344 0.00474 0.00745 0.01611 Eigenvalues --- 0.03331 0.03771 0.03911 0.03970 0.04040 Eigenvalues --- 0.04190 0.04404 0.04755 0.05036 0.05140 Eigenvalues --- 0.05255 0.05317 0.05448 0.05535 0.05898 Eigenvalues --- 0.06282 0.07623 0.08511 0.09366 0.09732 Eigenvalues --- 0.11674 0.12437 0.12904 0.13620 0.13825 Eigenvalues --- 0.15793 0.15938 0.16135 0.16311 0.16913 Eigenvalues --- 0.19376 0.20713 0.21289 0.22093 0.22852 Eigenvalues --- 0.23550 0.24702 0.25102 0.25540 0.26796 Eigenvalues --- 0.27258 0.27708 0.28338 0.29301 0.33594 Eigenvalues --- 0.34009 0.34306 0.34355 0.34391 0.34442 Eigenvalues --- 0.34452 0.34545 0.34569 0.35320 0.36451 Eigenvalues --- 0.37595 0.38260 0.43548 0.44057 0.47470 Eigenvalues --- 0.55580 0.65960 0.76675 0.83801 0.91610 Eigenvalues --- 0.93647 0.93851 1.008361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.732068 Eigenvector: 1 R1 0.09733 R2 -0.08246 R3 0.02343 R4 -0.02794 R5 0.07721 R6 0.02061 R7 -0.03266 R8 0.03224 R9 0.00094 R10 0.00513 R11 -0.03800 R12 -0.02120 R13 0.02927 R14 0.07506 R15 -0.03768 R16 0.02376 R17 0.12101 R18 0.05751 R19 -0.01206 R20 -0.24657 R21 0.09268 R22 0.05113 R23 0.18460 R24 -0.03838 R25 -0.06786 R26 -0.03426 R27 -0.01302 A1 -0.01402 A2 0.10301 A3 -0.08049 A4 -0.04600 A5 -0.13018 A6 0.03057 A7 0.04828 A8 -0.05961 A9 0.10498 A10 0.02524 A11 0.00288 A12 0.00764 A13 0.02134 A14 -0.02245 A15 -0.00597 A16 -0.00190 A17 -0.02843 A18 -0.00275 A19 0.05303 A20 0.01743 A21 -0.03391 A22 -0.00527 A23 -0.07030 A24 0.06440 A25 -0.04592 A26 0.00159 A27 0.06212 A28 -0.00951 A29 -0.05253 A30 -0.03073 A31 0.08316 A32 -0.01192 A33 0.00786 A34 -0.06678 A35 0.09917 A36 -0.05678 A37 0.02544 A38 -0.04413 A39 -0.41027 A40 0.41585 A41 -0.00202 A42 -0.20373 A43 0.01208 A44 0.01836 A45 -0.03003 D1 -0.23648 D2 -0.07546 D3 0.18656 D4 0.03304 D5 0.10261 D6 0.01512 D7 -0.13840 D8 -0.06883 D9 0.04598 D10 0.06688 D11 0.05242 D12 -0.06802 D13 -0.06773 D14 -0.09301 D15 0.04374 D16 0.04402 D17 0.01874 D18 -0.01886 D19 -0.01857 D20 -0.04385 D21 0.00305 D22 0.00353 D23 0.00366 D24 0.00135 D25 0.00184 D26 0.00197 D27 -0.02128 D28 -0.02080 D29 -0.02067 D30 0.01591 D31 0.04347 D32 0.00558 D33 0.03314 D34 -0.00898 D35 0.01858 D36 -0.05534 D37 0.06295 D38 0.05825 D39 -0.09149 D40 0.02681 D41 0.02211 D42 -0.11627 D43 0.00202 D44 -0.00268 D45 0.00886 D46 -0.01779 D47 0.20300 D48 -0.01633 D49 0.14073 D50 -0.07859 D51 0.08334 D52 -0.13598 D53 -0.00910 D54 -0.08974 D55 0.04396 D56 -0.03667 D57 0.05206 D58 -0.02857 D59 -0.14656 D60 0.07875 Eigenvalue 2 out of range, new value = 0.705738 Eigenvector: 1 R1 -0.03985 R2 -0.05972 R3 0.01416 R4 0.01582 R5 -0.07266 R6 0.00273 R7 0.04043 R8 0.00638 R9 0.00695 R10 -0.03624 R11 -0.02199 R12 -0.00809 R13 0.02531 R14 0.01921 R15 -0.02283 R16 0.01818 R17 0.00723 R18 -0.03161 R19 0.01900 R20 -0.14663 R21 0.06355 R22 -0.07000 R23 0.10833 R24 -0.08018 R25 -0.03340 R26 -0.01149 R27 -0.10618 A1 -0.11406 A2 0.11807 A3 -0.01879 A4 0.24347 A5 0.10838 A6 -0.01821 A7 -0.10479 A8 0.14301 A9 -0.05682 A10 -0.10146 A11 0.03404 A12 0.03353 A13 -0.09860 A14 -0.00294 A15 0.00007 A16 0.03070 A17 0.00720 A18 -0.02039 A19 -0.00562 A20 0.00244 A21 0.00992 A22 0.00730 A23 -0.02556 A24 0.01590 A25 -0.02831 A26 0.00191 A27 0.05661 A28 -0.02047 A29 -0.00508 A30 -0.01759 A31 0.02299 A32 -0.02598 A33 0.01116 A34 0.03277 A35 0.06726 A36 -0.02423 A37 -0.06005 A38 0.01991 A39 -0.25939 A40 0.26754 A41 -0.00767 A42 -0.07571 A43 -0.01627 A44 -0.01370 A45 0.02155 D1 0.38856 D2 0.10150 D3 -0.32633 D4 -0.06913 D5 -0.25117 D6 -0.03826 D7 0.21894 D8 0.03690 D9 -0.11426 D10 -0.14955 D11 -0.14917 D12 0.14042 D13 0.14713 D14 0.15392 D15 -0.03782 D16 -0.03112 D17 -0.02433 D18 0.03900 D19 0.04571 D20 0.05249 D21 -0.04610 D22 -0.04942 D23 -0.08113 D24 0.01486 D25 0.01154 D26 -0.02017 D27 0.05248 D28 0.04915 D29 0.01744 D30 0.01143 D31 -0.06925 D32 -0.00798 D33 -0.08867 D34 0.00693 D35 -0.07376 D36 -0.03379 D37 0.03886 D38 -0.00791 D39 -0.03833 D40 0.03433 D41 -0.01245 D42 -0.04702 D43 0.02564 D44 -0.02114 D45 -0.03915 D46 0.03782 D47 -0.02560 D48 -0.05444 D49 -0.06342 D50 -0.09226 D51 -0.01518 D52 -0.04403 D53 0.06622 D54 -0.00013 D55 0.08369 D56 0.01735 D57 0.05604 D58 -0.01030 D59 -0.04209 D60 -0.00996 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97037 0.02963 Cosine: 0.999 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.07436641 RMS(Int)= 0.00203260 Iteration 2 RMS(Cart)= 0.00321838 RMS(Int)= 0.00001917 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00001898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001898 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54966 0.00033 -0.00033 -0.00091 -0.00124 2.54843 R2 2.86423 -0.00006 0.00085 0.00167 0.00251 2.86674 R3 2.29224 0.00002 0.00001 0.00048 0.00049 2.29273 R4 2.73488 0.00022 0.00010 0.00128 0.00138 2.73625 R5 2.88353 -0.00010 -0.00064 -0.00111 -0.00175 2.88178 R6 2.06967 -0.00009 -0.00018 -0.00229 -0.00247 2.06720 R7 2.07392 0.00004 0.00034 0.00136 0.00170 2.07562 R8 2.87612 -0.00004 -0.00036 -0.00027 -0.00063 2.87549 R9 2.06825 0.00005 0.00007 -0.00050 -0.00043 2.06782 R10 2.06305 0.00012 0.00002 0.00037 0.00039 2.06344 R11 2.85580 0.00017 0.00048 0.00086 0.00135 2.85715 R12 2.07152 -0.00019 0.00001 0.00005 0.00006 2.07158 R13 2.07234 0.00004 -0.00017 -0.00037 -0.00054 2.07180 R14 2.91526 0.00068 -0.00011 -0.00244 -0.00255 2.91271 R15 2.07471 -0.00068 -0.00001 -0.00154 -0.00155 2.07316 R16 2.07247 0.00028 0.00009 0.00000 0.00010 2.07256 R17 2.56104 0.00038 -0.00058 0.00040 -0.00018 2.56085 R18 2.28987 0.00061 0.00013 0.00029 0.00042 2.29028 R19 2.89289 0.00092 0.00040 0.00201 0.00241 2.89530 R20 2.76742 -0.00204 0.00019 0.00157 0.00175 2.76918 R21 2.06700 0.00104 -0.00002 0.00126 0.00124 2.06825 R22 1.84059 0.00158 0.00053 0.00183 0.00236 1.84295 R23 2.54930 0.00109 -0.00097 0.00310 0.00213 2.55144 R24 2.29290 -0.00004 0.00021 -0.00047 -0.00025 2.29265 R25 1.92537 -0.00035 0.00017 0.00026 0.00043 1.92580 R26 1.92872 -0.00048 0.00008 -0.00048 -0.00040 1.92831 R27 1.84418 0.00069 0.00053 0.00092 0.00144 1.84562 A1 1.93037 0.00012 -0.00016 0.00287 0.00272 1.93309 A2 2.16050 0.00035 -0.00073 0.00030 -0.00043 2.16008 A3 2.19091 -0.00039 0.00080 -0.00297 -0.00216 2.18875 A4 2.02619 0.00054 0.00081 0.00413 0.00494 2.03113 A5 1.96988 -0.00126 0.00086 -0.00675 -0.00591 1.96397 A6 1.91420 0.00027 -0.00063 0.00170 0.00104 1.91524 A7 1.87121 0.00068 0.00016 0.00320 0.00334 1.87455 A8 1.96769 -0.00078 -0.00002 -0.00340 -0.00343 1.96426 A9 1.90688 0.00096 -0.00041 -0.00235 -0.00275 1.90413 A10 1.82592 0.00034 -0.00003 0.00913 0.00909 1.83501 A11 1.86220 -0.00001 -0.00003 0.00022 0.00019 1.86239 A12 1.90326 0.00013 -0.00010 -0.00031 -0.00040 1.90286 A13 1.90875 0.00028 0.00010 0.00095 0.00104 1.90979 A14 1.95776 -0.00051 -0.00035 -0.00172 -0.00208 1.95568 A15 1.94563 0.00017 0.00031 0.00258 0.00289 1.94852 A16 1.88562 -0.00004 0.00006 -0.00166 -0.00159 1.88402 A17 1.96387 -0.00028 0.00014 -0.00051 -0.00037 1.96351 A18 1.95544 -0.00017 -0.00011 -0.00200 -0.00211 1.95334 A19 1.91448 0.00057 -0.00011 -0.00046 -0.00057 1.91391 A20 1.89141 0.00029 0.00009 0.00173 0.00182 1.89323 A21 1.89686 -0.00033 -0.00010 -0.00057 -0.00067 1.89619 A22 1.83665 -0.00007 0.00008 0.00201 0.00209 1.83874 A23 1.95788 -0.00061 -0.00011 0.00034 0.00023 1.95811 A24 1.90145 0.00083 0.00014 0.00234 0.00248 1.90393 A25 1.92401 -0.00076 -0.00028 -0.00094 -0.00122 1.92279 A26 1.91244 -0.00018 0.00019 -0.00252 -0.00233 1.91011 A27 1.89629 0.00085 0.00014 0.00306 0.00320 1.89949 A28 1.86970 -0.00013 -0.00007 -0.00245 -0.00252 1.86717 A29 1.94412 -0.00032 0.00020 0.00028 0.00048 1.94460 A30 2.20298 -0.00013 0.00004 -0.00018 -0.00013 2.20284 A31 2.13608 0.00045 -0.00025 -0.00012 -0.00037 2.13570 A32 1.88364 0.00025 -0.00026 0.01116 0.01084 1.89447 A33 1.91332 0.00041 0.00011 0.00833 0.00837 1.92169 A34 1.91516 -0.00086 0.00003 -0.00410 -0.00402 1.91115 A35 1.94712 0.00124 0.00050 0.00263 0.00299 1.95011 A36 1.90947 -0.00107 -0.00028 -0.01077 -0.01104 1.89843 A37 1.89509 -0.00002 -0.00010 -0.00733 -0.00742 1.88767 A38 1.85259 -0.00031 0.00028 -0.00095 -0.00067 1.85193 A39 1.99627 -0.00631 -0.00008 -0.01605 -0.01613 1.98014 A40 2.13900 0.00682 0.00002 0.01890 0.01892 2.15792 A41 2.14777 -0.00048 0.00007 -0.00296 -0.00289 2.14488 A42 1.92936 -0.00204 0.00006 -0.00210 -0.00204 1.92732 A43 1.88245 0.00094 -0.00041 0.00974 0.00934 1.89179 A44 1.85273 -0.00036 -0.00031 -0.00246 -0.00276 1.84997 A45 1.86094 -0.00053 -0.00000 -0.00295 -0.00296 1.85798 D1 -3.01940 -0.00232 0.00123 -0.00181 -0.00056 -3.01997 D2 0.06811 -0.00072 -0.00008 0.00209 0.00199 0.07010 D3 -3.01214 0.00199 -0.00136 0.14568 0.14432 -2.86782 D4 -0.80243 0.00022 -0.00123 0.13740 0.13616 -0.66626 D5 1.17047 0.00111 -0.00149 0.15056 0.14908 1.31955 D6 0.18468 0.00032 0.00009 0.14158 0.14165 0.32633 D7 2.39440 -0.00145 0.00021 0.13329 0.13349 2.52789 D8 -1.91589 -0.00056 -0.00005 0.14645 0.14641 -1.76948 D9 2.94337 -0.00007 0.00228 -0.06135 -0.05907 2.88429 D10 0.82528 0.00047 0.00277 -0.05924 -0.05647 0.76881 D11 -1.23319 0.00028 0.00269 -0.05761 -0.05491 -1.28810 D12 -2.76238 -0.00072 -0.00189 -0.00045 -0.00234 -2.76472 D13 1.38441 -0.00076 -0.00204 -0.00084 -0.00288 1.38153 D14 -0.64860 -0.00093 -0.00200 -0.00183 -0.00383 -0.65243 D15 1.33989 0.00056 -0.00173 0.00545 0.00372 1.34360 D16 -0.79651 0.00051 -0.00187 0.00506 0.00318 -0.79333 D17 -2.82951 0.00034 -0.00183 0.00407 0.00223 -2.82729 D18 -0.68236 -0.00001 -0.00142 -0.00231 -0.00373 -0.68609 D19 -2.81875 -0.00005 -0.00157 -0.00270 -0.00426 -2.82302 D20 1.43143 -0.00022 -0.00153 -0.00370 -0.00522 1.42621 D21 -3.13586 0.00023 -0.00025 0.01944 0.01920 -3.11666 D22 -1.01533 0.00018 0.00001 0.01810 0.01811 -0.99722 D23 1.03162 0.00008 -0.00016 0.01597 0.01582 1.04744 D24 -1.05278 0.00009 -0.00058 0.01822 0.01764 -1.03514 D25 1.06775 0.00005 -0.00032 0.01687 0.01655 1.08430 D26 3.11471 -0.00006 -0.00049 0.01475 0.01426 3.12896 D27 1.06446 -0.00020 -0.00053 0.01670 0.01617 1.08063 D28 -3.09820 -0.00025 -0.00027 0.01536 0.01509 -3.08312 D29 -1.05125 -0.00035 -0.00044 0.01323 0.01279 -1.03846 D30 -3.00265 0.00011 -0.00047 -0.00108 -0.00155 -3.00420 D31 0.14346 0.00045 -0.00043 0.00297 0.00254 0.14600 D32 -0.83055 -0.00010 -0.00044 -0.00273 -0.00318 -0.83373 D33 2.31556 0.00024 -0.00040 0.00132 0.00091 2.31647 D34 1.15671 -0.00020 -0.00036 0.00023 -0.00013 1.15658 D35 -1.98037 0.00014 -0.00032 0.00428 0.00396 -1.97641 D36 3.09230 -0.00084 -0.00075 0.00803 0.00724 3.09954 D37 -1.06689 0.00108 -0.00024 0.02314 0.02294 -1.04395 D38 1.01289 0.00079 -0.00028 0.01676 0.01648 1.02936 D39 0.97809 -0.00137 -0.00098 0.00658 0.00556 0.98365 D40 3.10208 0.00055 -0.00047 0.02169 0.02126 3.12334 D41 -1.10133 0.00026 -0.00051 0.01531 0.01480 -1.08653 D42 -1.05932 -0.00160 -0.00108 0.00918 0.00807 -1.05125 D43 1.06468 0.00032 -0.00057 0.02430 0.02377 1.08844 D44 -3.13873 0.00003 -0.00061 0.01792 0.01731 -3.12143 D45 -3.12071 0.00009 0.00005 0.00067 0.00072 -3.11999 D46 0.01657 -0.00024 0.00001 -0.00320 -0.00319 0.01338 D47 -1.55945 0.00229 0.00091 -0.12126 -0.12034 -1.67979 D48 1.59980 0.00007 -0.00023 -0.11448 -0.11468 1.48511 D49 2.62080 0.00086 0.00063 -0.14040 -0.13978 2.48102 D50 -0.50314 -0.00136 -0.00051 -0.13362 -0.13412 -0.63726 D51 0.52358 0.00080 0.00064 -0.12579 -0.12518 0.39840 D52 -2.60036 -0.00143 -0.00051 -0.11901 -0.11952 -2.71988 D53 2.99727 -0.00037 0.00127 -0.00662 -0.00535 2.99191 D54 -1.26744 -0.00136 0.00071 -0.00513 -0.00442 -1.27186 D55 -1.20047 0.00100 0.00135 0.01443 0.01579 -1.18469 D56 0.81801 0.00001 0.00079 0.01592 0.01671 0.83472 D57 0.90517 0.00045 0.00124 -0.00214 -0.00090 0.90427 D58 2.92365 -0.00054 0.00068 -0.00065 0.00003 2.92368 D59 3.12235 -0.00128 -0.00096 0.01765 0.01666 3.13901 D60 -0.03699 0.00104 0.00019 0.01108 0.01130 -0.02569 Item Value Threshold Converged? Maximum Force 0.006822 0.002500 NO RMS Force 0.001093 0.001667 YES Maximum Displacement 0.286316 0.010000 NO RMS Displacement 0.074594 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348571 0.000000 3 C 1.517014 2.360110 0.000000 4 O 1.213262 2.260373 2.430236 0.000000 5 C 2.377011 1.447962 3.707631 2.682881 0.000000 6 C 2.529726 3.694197 1.524973 2.861245 4.900039 7 C 3.627981 2.383022 4.694477 4.147119 1.521643 8 C 3.842233 4.879456 2.525122 4.260665 6.175869 9 C 4.890006 3.777323 6.109622 5.137411 2.542210 10 O 4.886704 6.026251 3.715897 5.085681 7.261079 11 O 4.281121 5.105244 2.849566 4.895035 6.454833 12 C 6.105184 4.875071 7.152817 6.511651 3.868083 13 N 5.280508 4.280505 6.605160 5.363865 2.965171 14 O 6.662499 5.507029 7.646706 7.048073 4.567650 15 O 6.780026 5.486179 7.753387 7.269748 4.587128 16 H 2.149119 2.489801 1.093914 3.226075 3.924137 17 H 2.122386 2.725840 1.098371 2.996706 4.019001 18 H 2.551738 2.080139 3.955302 2.483604 1.094244 19 H 2.763149 2.083371 4.152584 2.828780 1.091925 20 H 2.964575 4.053625 2.185246 3.214919 5.208341 21 H 2.618391 3.941077 2.156952 2.480322 4.922165 22 H 3.784068 2.590823 4.634289 4.424776 2.147262 23 H 3.960246 2.630598 4.842704 4.646800 2.160791 24 H 5.007585 4.080781 6.294177 5.071142 2.776452 25 H 5.667322 6.747498 4.395157 5.936234 8.025461 26 H 6.156705 5.220421 7.528800 6.121524 3.844922 27 H 5.651864 4.557093 6.863536 5.880548 3.434938 28 H 7.485548 6.281131 8.390873 7.941839 5.421546 6 7 8 9 10 6 C 0.000000 7 C 6.068205 0.000000 8 C 1.511939 7.201717 0.000000 9 C 7.404191 1.541341 8.601980 0.000000 10 O 2.370386 8.389190 1.355144 9.749581 0.000000 11 O 2.433105 7.280766 1.211966 8.726972 2.250277 12 C 8.551811 2.495060 9.637522 1.532124 10.855490 13 N 7.760356 2.464926 9.090300 1.465386 10.130327 14 O 9.058949 3.258153 10.038352 2.411843 11.294207 15 O 9.166653 3.187943 10.252391 2.424609 11.464053 16 H 2.191191 4.684835 2.949846 6.177986 4.114600 17 H 2.151291 4.812668 2.617464 6.230126 3.938247 18 H 5.008756 2.182445 6.259907 2.812705 7.307929 19 H 5.156883 2.175603 6.552759 2.825902 7.516599 20 H 1.096231 6.414507 2.130275 7.725335 2.539959 21 H 1.096351 6.226677 2.132549 7.429140 2.678150 22 H 6.082898 1.097071 7.046310 2.169088 8.307952 23 H 6.240742 1.096754 7.345708 2.161016 8.528481 24 H 7.514913 2.167917 8.699915 1.094468 9.826109 25 H 3.199833 9.077665 1.876396 10.470197 0.975246 26 H 8.645021 3.356694 9.991177 2.056288 11.010606 27 H 8.054620 2.752511 9.363557 2.032775 10.410328 28 H 9.839926 4.023984 10.770594 3.238564 12.050602 11 12 13 14 15 11 O 0.000000 12 C 9.615144 0.000000 13 N 9.380474 2.481416 0.000000 14 O 9.906696 1.350162 3.587882 0.000000 15 O 10.228453 1.213218 2.864959 2.252547 0.000000 16 H 3.120257 7.087701 6.635152 7.679424 7.534080 17 H 2.511023 7.154440 6.945204 7.464988 7.832842 18 H 6.553567 4.202355 3.345445 4.654562 5.115928 19 H 6.990790 4.232906 2.669583 5.132480 4.790800 20 H 3.170040 8.906358 7.895067 9.550293 9.421796 21 H 3.079830 8.679362 7.756063 9.130110 9.394387 22 H 6.955837 2.691738 3.408760 3.032830 3.500138 23 H 7.409360 2.714297 2.720584 3.702302 2.983240 24 H 8.832854 2.150463 2.084396 2.471157 3.246408 25 H 2.276222 11.512288 10.929212 11.890525 12.122339 26 H 10.296694 2.760119 1.019091 3.698421 3.115687 27 H 9.632549 2.580128 1.020420 3.872757 2.513402 28 H 10.576240 1.877186 4.283034 0.976661 2.287273 16 17 18 19 20 16 H 0.000000 17 H 1.740867 0.000000 18 H 4.432464 4.124989 0.000000 19 H 4.307826 4.691567 1.768050 0.000000 20 H 2.480478 3.062157 5.448625 5.252213 0.000000 21 H 3.069463 2.628926 4.809540 5.149715 1.743587 22 H 4.657134 4.501082 2.523884 3.068948 6.586978 23 H 4.584533 5.063488 3.084713 2.516094 6.461121 24 H 6.540938 6.325418 2.601101 3.164552 7.930103 25 H 4.724881 4.437618 8.065429 8.351508 3.450112 26 H 7.614019 7.844360 4.033746 3.536125 8.788322 27 H 6.731500 7.255984 4.050319 3.071461 8.105610 28 H 8.342128 8.182263 5.586698 5.965480 10.323332 21 22 23 24 25 21 H 0.000000 22 H 6.269058 0.000000 23 H 6.562600 1.763307 0.000000 24 H 7.395202 2.510399 3.065004 0.000000 25 H 3.536966 8.909426 9.206878 10.541410 0.000000 26 H 8.565106 4.192008 3.682454 2.332419 11.820283 27 H 8.172368 3.714650 2.589074 2.918135 11.200318 28 H 9.971290 3.759494 4.280991 3.419069 12.617509 26 27 28 26 H 0.000000 27 H 1.628779 0.000000 28 H 4.336388 4.395754 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361996 0.601929 0.129756 2 8 0 -0.197039 0.093108 -0.320374 3 6 0 -2.528677 -0.271261 -0.291820 4 8 0 -1.440980 1.592839 0.825359 5 6 0 1.010755 0.743558 0.143031 6 6 0 -3.871073 0.437835 -0.147952 7 6 0 2.163757 -0.197159 -0.174830 8 6 0 -5.029273 -0.529478 -0.053950 9 6 0 3.519066 0.361352 0.301545 10 8 0 -6.219199 0.117360 -0.099698 11 8 0 -4.949233 -1.733581 0.058256 12 6 0 4.607050 -0.673138 -0.004274 13 7 0 3.792151 1.644939 -0.350517 14 8 0 4.904428 -1.466927 1.046632 15 8 0 5.169464 -0.760281 -1.075719 16 1 0 -2.360318 -0.649010 -1.304544 17 1 0 -2.521831 -1.161657 0.351271 18 1 0 0.922356 0.937075 1.216393 19 1 0 1.123257 1.704121 -0.363885 20 1 0 -4.060824 1.127223 -0.978892 21 1 0 -3.863067 1.063548 0.752273 22 1 0 1.979014 -1.166119 0.305329 23 1 0 2.216032 -0.379736 -1.255016 24 1 0 3.485751 0.528326 1.382688 25 1 0 -6.904780 -0.570891 -0.013703 26 1 0 4.612743 2.086170 0.062387 27 1 0 4.030238 1.466030 -1.326511 28 1 0 5.599196 -2.081618 0.741150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7969910 0.1503704 0.1438653 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 963.0140204565 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.808516534 A.U. after 15 cycles Convg = 0.7902D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002621877 RMS 0.000621714 Step number 37 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.31D-01 RLast= 4.83D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -4.18502 -0.70660 0.00000 0.00146 0.00192 Eigenvalues --- 0.00249 0.00343 0.00459 0.00747 0.01591 Eigenvalues --- 0.03335 0.03764 0.03913 0.03972 0.04046 Eigenvalues --- 0.04205 0.04385 0.04756 0.05059 0.05190 Eigenvalues --- 0.05255 0.05323 0.05479 0.05548 0.05862 Eigenvalues --- 0.06291 0.07647 0.08533 0.09354 0.09730 Eigenvalues --- 0.11674 0.12427 0.12875 0.13607 0.13806 Eigenvalues --- 0.15807 0.16052 0.16184 0.16323 0.17062 Eigenvalues --- 0.19474 0.20727 0.21299 0.22112 0.22869 Eigenvalues --- 0.23434 0.24709 0.25094 0.25437 0.26815 Eigenvalues --- 0.27310 0.27731 0.28261 0.29303 0.33456 Eigenvalues --- 0.33994 0.34309 0.34342 0.34393 0.34451 Eigenvalues --- 0.34459 0.34538 0.34570 0.35305 0.36065 Eigenvalues --- 0.37573 0.38270 0.43528 0.44056 0.47448 Eigenvalues --- 0.55311 0.65964 0.76678 0.83750 0.91638 Eigenvalues --- 0.93589 0.93840 1.008631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 4.185016 Eigenvector: 1 R1 0.10370 R2 -0.09332 R3 0.02548 R4 -0.03295 R5 0.08600 R6 0.02419 R7 -0.03606 R8 0.03661 R9 0.00082 R10 0.00345 R11 -0.04495 R12 -0.02188 R13 0.03309 R14 0.07696 R15 -0.03539 R16 0.02434 R17 0.13065 R18 0.05678 R19 -0.02329 R20 -0.25879 R21 0.09438 R22 0.03965 R23 0.19827 R24 -0.04476 R25 -0.07294 R26 -0.03337 R27 -0.02371 A1 -0.02009 A2 0.11473 A3 -0.08679 A4 -0.05055 A5 -0.12965 A6 0.02974 A7 0.04361 A8 -0.05496 A9 0.10634 A10 0.02183 A11 0.00429 A12 0.00822 A13 0.01799 A14 -0.01972 A15 -0.00856 A16 -0.00084 A17 -0.02836 A18 -0.00188 A19 0.05330 A20 0.01634 A21 -0.03447 A22 -0.00479 A23 -0.07336 A24 0.06379 A25 -0.04416 A26 0.00390 A27 0.06240 A28 -0.00974 A29 -0.05570 A30 -0.03357 A31 0.08908 A32 -0.01788 A33 0.00339 A34 -0.06487 A35 0.09990 A36 -0.05245 A37 0.02817 A38 -0.04553 A39 -0.39973 A40 0.40068 A41 0.00383 A42 -0.20892 A43 0.00282 A44 0.02543 A45 -0.02703 D1 -0.23047 D2 -0.07428 D3 0.17861 D4 0.03252 D5 0.09616 D6 0.01202 D7 -0.13407 D8 -0.07043 D9 0.04964 D10 0.06613 D11 0.05200 D12 -0.06455 D13 -0.06358 D14 -0.09003 D15 0.04153 D16 0.04249 D17 0.01605 D18 -0.02032 D19 -0.01936 D20 -0.04580 D21 -0.00053 D22 0.00035 D23 0.00071 D24 0.00096 D25 0.00184 D26 0.00220 D27 -0.02024 D28 -0.01936 D29 -0.01900 D30 0.01725 D31 0.04218 D32 0.00725 D33 0.03219 D34 -0.00770 D35 0.01724 D36 -0.05422 D37 0.06004 D38 0.05688 D39 -0.08923 D40 0.02503 D41 0.02187 D42 -0.11502 D43 -0.00077 D44 -0.00393 D45 0.00798 D46 -0.01651 D47 0.20292 D48 -0.02132 D49 0.14689 D50 -0.07735 D51 0.08466 D52 -0.13959 D53 -0.00421 D54 -0.08664 D55 0.04166 D56 -0.04076 D57 0.05551 D58 -0.02692 D59 -0.15200 D60 0.07644 Eigenvalue 2 out of range, new value = 0.706602 Eigenvector: 1 R1 -0.03789 R2 -0.06449 R3 0.01423 R4 0.01371 R5 -0.06759 R6 0.00457 R7 0.03849 R8 0.00839 R9 0.00690 R10 -0.03705 R11 -0.02532 R12 -0.00806 R13 0.02695 R14 0.01893 R15 -0.02066 R16 0.01814 R17 0.01037 R18 -0.03282 R19 0.01213 R20 -0.14937 R21 0.06267 R22 -0.07574 R23 0.11264 R24 -0.08229 R25 -0.03495 R26 -0.01037 R27 -0.11045 A1 -0.11604 A2 0.12284 A3 -0.02102 A4 0.23964 A5 0.10991 A6 -0.01688 A7 -0.10695 A8 0.14611 A9 -0.05701 A10 -0.10300 A11 0.03489 A12 0.03383 A13 -0.10068 A14 -0.00070 A15 -0.00158 A16 0.03118 A17 0.00800 A18 -0.01967 A19 -0.00620 A20 0.00118 A21 0.00972 A22 0.00773 A23 -0.02663 A24 0.01449 A25 -0.02650 A26 0.00343 A27 0.05572 A28 -0.02026 A29 -0.00621 A30 -0.01847 A31 0.02531 A32 -0.02982 A33 0.00763 A34 0.03481 A35 0.06541 A36 -0.02044 A37 -0.05739 A38 0.01967 A39 -0.24593 A40 0.25022 A41 -0.00364 A42 -0.07555 A43 -0.02303 A44 -0.00926 A45 0.02404 D1 0.39286 D2 0.10206 D3 -0.33119 D4 -0.06997 D5 -0.25608 D6 -0.03966 D7 0.22156 D8 0.03544 D9 -0.11128 D10 -0.14980 D11 -0.14907 D12 0.14125 D13 0.14846 D14 0.15461 D15 -0.03851 D16 -0.03130 D17 -0.02515 D18 0.03832 D19 0.04552 D20 0.05168 D21 -0.04848 D22 -0.05159 D23 -0.08288 D24 0.01449 D25 0.01138 D26 -0.01991 D27 0.05314 D28 0.05003 D29 0.01874 D30 0.01205 D31 -0.07023 D32 -0.00680 D33 -0.08908 D34 0.00792 D35 -0.07436 D36 -0.03161 D37 0.03486 D38 -0.00950 D39 -0.03475 D40 0.03173 D41 -0.01263 D42 -0.04390 D43 0.02258 D44 -0.02178 D45 -0.03966 D46 0.03870 D47 -0.02786 D48 -0.05747 D49 -0.05912 D50 -0.08872 D51 -0.01490 D52 -0.04451 D53 0.06939 D54 0.00364 D55 0.08022 D56 0.01448 D57 0.05748 D58 -0.00826 D59 -0.04504 D60 -0.01179 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78589 0.32559 0.00590 -0.11738 Cosine: 0.939 > 0.710 Length: 1.308 GDIIS step was calculated using 4 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.06425212 RMS(Int)= 0.00219191 Iteration 2 RMS(Cart)= 0.00297924 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54843 0.00050 -0.00004 -0.00050 -0.00054 2.54789 R2 2.86674 -0.00064 0.00022 0.00071 0.00093 2.86767 R3 2.29273 -0.00022 -0.00005 -0.00043 -0.00048 2.29225 R4 2.73625 -0.00034 -0.00028 0.00011 -0.00017 2.73608 R5 2.88178 0.00086 -0.00025 -0.00015 -0.00040 2.88138 R6 2.06720 0.00027 0.00049 -0.00037 0.00012 2.06732 R7 2.07562 -0.00037 -0.00002 -0.00001 -0.00003 2.07559 R8 2.87549 0.00025 -0.00020 -0.00015 -0.00036 2.87513 R9 2.06782 0.00008 0.00011 -0.00049 -0.00038 2.06744 R10 2.06344 -0.00002 -0.00007 0.00040 0.00033 2.06377 R11 2.85715 -0.00028 0.00005 0.00090 0.00095 2.85810 R12 2.07158 -0.00012 0.00000 0.00027 0.00027 2.07185 R13 2.07180 0.00028 -0.00006 -0.00021 -0.00027 2.07153 R14 2.91271 0.00017 0.00124 -0.00018 0.00106 2.91377 R15 2.07316 -0.00008 0.00035 0.00023 0.00058 2.07374 R16 2.07256 0.00028 0.00017 0.00012 0.00029 2.07285 R17 2.56085 0.00039 -0.00046 -0.00171 -0.00217 2.55868 R18 2.29028 0.00022 0.00009 -0.00007 0.00002 2.29031 R19 2.89530 -0.00061 0.00002 0.00080 0.00082 2.89612 R20 2.76918 -0.00192 -0.00110 0.00083 -0.00027 2.76891 R21 2.06825 0.00048 -0.00033 -0.00080 -0.00113 2.06712 R22 1.84295 0.00045 -0.00014 0.00059 0.00045 1.84340 R23 2.55144 0.00150 -0.00171 -0.00261 -0.00431 2.54712 R24 2.29265 -0.00065 0.00029 0.00029 0.00058 2.29323 R25 1.92580 -0.00040 0.00005 0.00068 0.00073 1.92653 R26 1.92831 0.00000 0.00019 0.00032 0.00051 1.92882 R27 1.84562 0.00020 0.00008 0.00086 0.00093 1.84655 A1 1.93309 -0.00016 -0.00112 0.00141 0.00029 1.93338 A2 2.16008 0.00082 -0.00061 -0.00083 -0.00144 2.15863 A3 2.18875 -0.00060 0.00156 -0.00022 0.00134 2.19009 A4 2.03113 -0.00023 -0.00050 0.00144 0.00094 2.03207 A5 1.96397 -0.00070 0.00309 -0.00085 0.00224 1.96621 A6 1.91524 0.00007 -0.00020 -0.00183 -0.00203 1.91321 A7 1.87455 0.00014 -0.00174 0.00177 0.00004 1.87459 A8 1.96426 -0.00040 0.00177 -0.00182 -0.00006 1.96420 A9 1.90413 0.00081 -0.00018 -0.00000 -0.00018 1.90395 A10 1.83501 0.00018 -0.00336 0.00321 -0.00015 1.83486 A11 1.86239 0.00010 -0.00020 0.00031 0.00012 1.86251 A12 1.90286 0.00012 0.00008 0.00066 0.00074 1.90360 A13 1.90979 -0.00003 -0.00027 0.00010 -0.00018 1.90962 A14 1.95568 -0.00013 0.00040 0.00016 0.00057 1.95625 A15 1.94852 -0.00006 -0.00073 -0.00088 -0.00161 1.94691 A16 1.88402 0.00001 0.00069 -0.00030 0.00039 1.88441 A17 1.96351 -0.00000 0.00009 0.00101 0.00110 1.96461 A18 1.95334 -0.00007 0.00064 -0.00001 0.00063 1.95397 A19 1.91391 0.00041 -0.00011 -0.00083 -0.00094 1.91296 A20 1.89323 0.00002 -0.00052 -0.00041 -0.00092 1.89230 A21 1.89619 -0.00039 0.00050 -0.00024 0.00026 1.89645 A22 1.83874 0.00002 -0.00066 0.00044 -0.00022 1.83852 A23 1.95811 -0.00069 -0.00018 0.00033 0.00015 1.95826 A24 1.90393 0.00050 -0.00084 -0.00022 -0.00106 1.90287 A25 1.92279 -0.00034 0.00025 -0.00017 0.00008 1.92287 A26 1.91011 0.00007 0.00081 -0.00067 0.00014 1.91025 A27 1.89949 0.00058 -0.00089 0.00010 -0.00079 1.89870 A28 1.86717 -0.00007 0.00091 0.00064 0.00155 1.86872 A29 1.94460 -0.00034 0.00010 0.00075 0.00085 1.94546 A30 2.20284 -0.00033 0.00004 0.00006 0.00010 2.20295 A31 2.13570 0.00067 -0.00013 -0.00083 -0.00097 2.13474 A32 1.89447 -0.00015 -0.00424 -0.00020 -0.00442 1.89005 A33 1.92169 -0.00018 -0.00234 0.00068 -0.00163 1.92006 A34 1.91115 -0.00044 0.00078 -0.00154 -0.00078 1.91037 A35 1.95011 0.00077 0.00042 0.00201 0.00247 1.95258 A36 1.89843 -0.00049 0.00318 -0.00358 -0.00041 1.89801 A37 1.88767 0.00046 0.00226 0.00249 0.00475 1.89242 A38 1.85193 -0.00024 0.00050 0.00055 0.00106 1.85299 A39 1.98014 -0.00262 0.00495 0.00135 0.00629 1.98643 A40 2.15792 0.00205 -0.00583 -0.00260 -0.00844 2.14948 A41 2.14488 0.00062 0.00095 0.00133 0.00227 2.14715 A42 1.92732 -0.00162 0.00079 0.00118 0.00197 1.92929 A43 1.89179 -0.00034 -0.00333 0.00034 -0.00299 1.88880 A44 1.84997 0.00037 -0.00039 -0.00127 -0.00166 1.84832 A45 1.85798 0.00003 0.00100 0.00049 0.00149 1.85947 D1 -3.01997 -0.00181 0.00690 -0.00547 0.00143 -3.01853 D2 0.07010 -0.00062 0.00326 0.00198 0.00524 0.07534 D3 -2.86782 0.00124 -0.04558 0.01931 -0.02627 -2.89409 D4 -0.66626 0.00024 -0.04112 0.01486 -0.02626 -0.69252 D5 1.31955 0.00056 -0.04607 0.01865 -0.02742 1.29213 D6 0.32633 -0.00003 -0.04179 0.01173 -0.03006 0.29627 D7 2.52789 -0.00102 -0.03733 0.00728 -0.03005 2.49784 D8 -1.76948 -0.00070 -0.04228 0.01107 -0.03122 -1.80070 D9 2.88429 0.00034 0.01148 -0.05782 -0.04634 2.83795 D10 0.76881 0.00037 0.01106 -0.05857 -0.04751 0.72130 D11 -1.28810 0.00031 0.01034 -0.05864 -0.04831 -1.33641 D12 -2.76472 -0.00041 0.00151 0.02966 0.03117 -2.73355 D13 1.38153 -0.00039 0.00164 0.02945 0.03109 1.41262 D14 -0.65243 -0.00063 0.00213 0.02944 0.03157 -0.62086 D15 1.34360 0.00036 -0.00205 0.03422 0.03217 1.37577 D16 -0.79333 0.00039 -0.00192 0.03402 0.03209 -0.76123 D17 -2.82729 0.00015 -0.00143 0.03401 0.03257 -2.79471 D18 -0.68609 -0.00013 0.00116 0.03135 0.03251 -0.65358 D19 -2.82302 -0.00010 0.00129 0.03114 0.03243 -2.79059 D20 1.42621 -0.00035 0.00178 0.03113 0.03291 1.45912 D21 -3.11666 -0.00009 -0.00438 0.00283 -0.00155 -3.11821 D22 -0.99722 -0.00012 -0.00405 0.00205 -0.00200 -0.99922 D23 1.04744 -0.00012 -0.00330 0.00260 -0.00070 1.04674 D24 -1.03514 0.00004 -0.00417 0.00393 -0.00024 -1.03538 D25 1.08430 0.00001 -0.00384 0.00315 -0.00069 1.08361 D26 3.12896 0.00002 -0.00309 0.00370 0.00061 3.12957 D27 1.08063 -0.00009 -0.00351 0.00302 -0.00049 1.08014 D28 -3.08312 -0.00012 -0.00319 0.00225 -0.00094 -3.08406 D29 -1.03846 -0.00011 -0.00243 0.00279 0.00036 -1.03810 D30 -3.00420 0.00016 -0.00314 0.00402 0.00088 -3.00333 D31 0.14600 0.00032 -0.00478 0.00683 0.00204 0.14804 D32 -0.83373 0.00008 -0.00263 0.00440 0.00177 -0.83196 D33 2.31647 0.00024 -0.00427 0.00721 0.00294 2.31941 D34 1.15658 -0.00008 -0.00341 0.00458 0.00117 1.15775 D35 -1.97641 0.00008 -0.00505 0.00739 0.00234 -1.97407 D36 3.09954 -0.00041 -0.00314 0.00713 0.00400 3.10354 D37 -1.04395 0.00032 -0.00674 0.00993 0.00318 -1.04078 D38 1.02936 0.00051 -0.00492 0.01245 0.00753 1.03689 D39 0.98365 -0.00063 -0.00252 0.00765 0.00514 0.98879 D40 3.12334 0.00011 -0.00612 0.01045 0.00432 3.12766 D41 -1.08653 0.00030 -0.00430 0.01297 0.00867 -1.07786 D42 -1.05125 -0.00090 -0.00356 0.00720 0.00365 -1.04760 D43 1.08844 -0.00017 -0.00716 0.01000 0.00283 1.09127 D44 -3.12143 0.00003 -0.00534 0.01252 0.00718 -3.11425 D45 -3.11999 0.00004 -0.00051 0.00153 0.00102 -3.11897 D46 0.01338 -0.00012 0.00106 -0.00115 -0.00009 0.01329 D47 -1.67979 0.00169 0.06866 0.06198 0.13063 -1.54916 D48 1.48511 -0.00023 0.06524 0.05843 0.12366 1.60878 D49 2.48102 0.00152 0.07410 0.05997 0.13407 2.61509 D50 -0.63726 -0.00040 0.07068 0.05642 0.12711 -0.51016 D51 0.39840 0.00080 0.06895 0.05796 0.12692 0.52533 D52 -2.71988 -0.00113 0.06553 0.05442 0.11996 -2.59992 D53 2.99191 0.00006 0.00267 -0.01684 -0.01417 2.97775 D54 -1.27186 -0.00058 0.00072 -0.01751 -0.01679 -1.28865 D55 -1.18469 0.00025 -0.00393 -0.01529 -0.01923 -1.20392 D56 0.83472 -0.00039 -0.00588 -0.01597 -0.02185 0.81287 D57 0.90427 0.00041 0.00173 -0.01688 -0.01515 0.88913 D58 2.92368 -0.00023 -0.00022 -0.01756 -0.01777 2.90592 D59 3.13901 -0.00133 -0.00761 -0.00205 -0.00967 3.12935 D60 -0.02569 0.00060 -0.00429 0.00141 -0.00288 -0.02857 Item Value Threshold Converged? Maximum Force 0.002622 0.002500 NO RMS Force 0.000622 0.001667 YES Maximum Displacement 0.277640 0.010000 NO RMS Displacement 0.064039 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348283 0.000000 3 C 1.517507 2.360528 0.000000 4 O 1.213009 2.259027 2.431292 0.000000 5 C 2.377387 1.447872 3.708274 2.682215 0.000000 6 C 2.531849 3.698758 1.524759 2.861310 4.904100 7 C 3.621705 2.382900 4.687735 4.137591 1.521455 8 C 3.838829 4.878203 2.526287 4.253910 6.170704 9 C 4.885481 3.777811 6.104644 5.129316 2.542647 10 O 4.885798 6.028935 3.716004 5.080774 7.260901 11 O 4.272870 5.096817 2.851639 4.883823 6.439766 12 C 6.094277 4.871752 7.139592 6.497027 3.866102 13 N 5.286078 4.277278 6.607140 5.375773 2.962062 14 O 6.566823 5.420975 7.528168 6.966020 4.515951 15 O 6.828251 5.542143 7.813923 7.300948 4.619470 16 H 2.148121 2.497083 1.093977 3.219979 3.929882 17 H 2.122835 2.713501 1.098357 3.008203 4.009749 18 H 2.537293 2.080445 3.949273 2.454063 1.094042 19 H 2.784560 2.083297 4.166611 2.864319 1.092099 20 H 2.982091 4.077777 2.185616 3.229827 5.236743 21 H 2.609795 3.932856 2.155970 2.469157 4.911229 22 H 3.763100 2.590857 4.616117 4.393043 2.146548 23 H 3.964244 2.630311 4.841890 4.653856 2.160799 24 H 4.997754 4.082854 6.286269 5.052159 2.779447 25 H 5.664372 6.747472 4.396230 5.928690 8.020628 26 H 6.155215 5.214149 7.525799 6.122771 3.837727 27 H 5.674120 4.564483 6.880122 5.912952 3.441551 28 H 7.400672 6.207152 8.282788 7.868563 5.379001 6 7 8 9 10 6 C 0.000000 7 C 6.065440 0.000000 8 C 1.512441 7.183542 0.000000 9 C 7.401921 1.541900 8.582706 0.000000 10 O 2.370574 8.378624 1.353996 9.737632 0.000000 11 O 2.433638 7.246074 1.211978 8.690353 2.248669 12 C 8.541167 2.491890 9.605435 1.532559 10.831885 13 N 7.777881 2.463874 9.094371 1.465244 10.147995 14 O 8.939521 3.184823 9.880140 2.415300 11.144016 15 O 9.232654 3.236021 10.307460 2.419860 11.528999 16 H 2.191007 4.700117 2.966064 6.191655 4.124830 17 H 2.150959 4.776760 2.607469 6.200709 3.929926 18 H 4.990299 2.182525 6.234040 2.813565 7.279308 19 H 5.189053 2.174424 6.577013 2.824738 7.551904 20 H 1.096374 6.447062 2.130137 7.759514 2.539212 21 H 1.096208 6.203730 2.133073 7.405812 2.679377 22 H 6.056962 1.097376 7.001857 2.169911 8.266360 23 H 6.256297 1.096906 7.346154 2.161036 8.542889 24 H 7.499583 2.167394 8.666591 1.093871 9.794432 25 H 3.200660 9.058975 1.876289 10.448921 0.975485 26 H 8.653671 3.356324 9.986541 2.057790 11.017732 27 H 8.096102 2.757238 9.391237 2.030761 10.457473 28 H 9.730683 3.966227 10.621319 3.241788 11.909352 11 12 13 14 15 11 O 0.000000 12 C 9.561249 0.000000 13 N 9.364442 2.483741 0.000000 14 O 9.716541 1.347880 3.625938 0.000000 15 O 10.266285 1.213527 2.826579 2.252161 0.000000 16 H 3.148067 7.101752 6.640927 7.586687 7.628612 17 H 2.494179 7.106053 6.924980 7.304059 7.856777 18 H 6.526004 4.203095 3.342116 4.624564 5.136604 19 H 7.000647 4.229126 2.664249 5.100857 4.804640 20 H 3.170694 8.937732 7.949336 9.475783 9.531342 21 H 3.079687 8.645713 7.758208 8.998446 9.427878 22 H 6.897089 2.690117 3.408394 2.923689 3.567916 23 H 7.387390 2.707756 2.719986 3.611283 3.049505 24 H 8.786595 2.150098 2.087292 2.506071 3.224902 25 H 2.275178 11.476684 10.938388 11.719828 12.180045 26 H 10.273656 2.773260 1.019474 3.787350 3.055483 27 H 9.634655 2.571920 1.020690 3.883688 2.471468 28 H 10.393326 1.876569 4.313468 0.977154 2.288988 16 17 18 19 20 16 H 0.000000 17 H 1.740806 0.000000 18 H 4.434517 4.126706 0.000000 19 H 4.309040 4.695950 1.768277 0.000000 20 H 2.471558 3.058651 5.447089 5.308994 0.000000 21 H 3.065100 2.641071 4.772580 5.174068 1.743441 22 H 4.676629 4.450740 2.523068 3.067904 6.596236 23 H 4.602932 5.021375 3.084846 2.514660 6.517327 24 H 6.553072 6.302852 2.605283 3.168300 7.946762 25 H 4.741329 4.427001 8.033976 8.381815 3.450179 26 H 7.616321 7.822893 4.024044 3.525440 8.832974 27 H 6.751221 7.240207 4.054888 3.077549 8.189781 28 H 8.261941 8.028128 5.564011 5.937255 10.260270 21 22 23 24 25 21 H 0.000000 22 H 6.218677 0.000000 23 H 6.560148 1.764686 0.000000 24 H 7.357096 2.506958 3.064147 0.000000 25 H 3.538292 8.858980 9.212392 10.500567 0.000000 26 H 8.556471 4.192925 3.684843 2.333069 11.819026 27 H 8.199080 3.718618 2.595431 2.917397 11.238020 28 H 9.848690 3.676442 4.202078 3.445440 12.454653 26 27 28 26 H 0.000000 27 H 1.628284 0.000000 28 H 4.413660 4.400174 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357984 -0.624622 0.109730 2 8 0 0.192444 -0.144002 -0.368171 3 6 0 2.523098 0.230083 -0.353751 4 8 0 1.437518 -1.580507 0.852259 5 6 0 -1.014764 -0.772143 0.126217 6 6 0 3.871483 -0.448399 -0.138316 7 6 0 -2.161271 0.178807 -0.183691 8 6 0 5.011911 0.541266 -0.051922 9 6 0 -3.515458 -0.356525 0.323316 10 8 0 6.211841 -0.085758 -0.034214 11 8 0 4.910386 1.747559 0.006749 12 6 0 -4.592147 0.689599 0.014927 13 7 0 -3.811751 -1.646522 -0.305221 14 8 0 -4.755293 1.606292 0.989523 15 8 0 -5.250446 0.683864 -1.004513 16 1 0 2.366709 0.531499 -1.393692 17 1 0 2.494970 1.164480 0.222875 18 1 0 -0.909422 -0.953312 1.200000 19 1 0 -1.149758 -1.737305 -0.366652 20 1 0 4.098537 -1.170240 -0.931681 21 1 0 3.844634 -1.034274 0.787805 22 1 0 -1.955361 1.151081 0.281625 23 1 0 -2.230760 0.347740 -1.265281 24 1 0 -3.467108 -0.502560 1.406317 25 1 0 6.884271 0.616679 0.043174 26 1 0 -4.622423 -2.080913 0.134600 27 1 0 -4.078347 -1.475055 -1.275445 28 1 0 -5.450300 2.219867 0.680782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7720733 0.1514673 0.1444502 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 963.7793007510 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.808641289 A.U. after 15 cycles Convg = 0.8201D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004461511 RMS 0.000883583 Step number 38 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.10D-01 RLast= 3.47D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.68810 0.00000 0.00107 0.00173 0.00246 Eigenvalues --- 0.00350 0.00463 0.00748 0.01546 0.03350 Eigenvalues --- 0.03748 0.03888 0.03972 0.04051 0.04214 Eigenvalues --- 0.04400 0.04759 0.05052 0.05217 0.05253 Eigenvalues --- 0.05324 0.05426 0.05529 0.05773 0.06183 Eigenvalues --- 0.07797 0.08577 0.09340 0.09713 0.11673 Eigenvalues --- 0.12262 0.12883 0.13586 0.13753 0.15793 Eigenvalues --- 0.16050 0.16121 0.16263 0.17255 0.19343 Eigenvalues --- 0.20726 0.21204 0.22109 0.22816 0.23032 Eigenvalues --- 0.24683 0.24895 0.25389 0.26771 0.27324 Eigenvalues --- 0.27544 0.28205 0.29375 0.33459 0.34007 Eigenvalues --- 0.34295 0.34337 0.34393 0.34423 0.34458 Eigenvalues --- 0.34537 0.34572 0.35362 0.36194 0.37531 Eigenvalues --- 0.38279 0.43491 0.44055 0.47525 0.55141 Eigenvalues --- 0.65940 0.76662 0.82676 0.90986 0.92969 Eigenvalues --- 0.93836 1.00725 5.424391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.688104 Eigenvector: 1 R1 -0.04223 R2 -0.06078 R3 0.01193 R4 0.01403 R5 -0.07496 R6 0.00240 R7 0.04177 R8 0.00583 R9 0.00667 R10 -0.03605 R11 -0.02237 R12 -0.00709 R13 0.02495 R14 0.01783 R15 -0.01798 R16 0.01725 R17 0.00475 R18 -0.03462 R19 0.01361 R20 -0.13722 R21 0.05773 R22 -0.07472 R23 0.09954 R24 -0.07919 R25 -0.03080 R26 -0.00831 R27 -0.10777 A1 -0.11079 A2 0.11360 A3 -0.01619 A4 0.23721 A5 0.11404 A6 -0.01659 A7 -0.10942 A8 0.14779 A9 -0.05984 A10 -0.10459 A11 0.03283 A12 0.03492 A13 -0.09939 A14 -0.00032 A15 -0.00252 A16 0.03141 A17 0.00782 A18 -0.02004 A19 -0.00820 A20 0.00135 A21 0.01248 A22 0.00748 A23 -0.02541 A24 0.01255 A25 -0.02476 A26 0.00465 A27 0.05338 A28 -0.02023 A29 -0.00252 A30 -0.01676 A31 0.02000 A32 -0.03397 A33 0.00454 A34 0.03816 A35 0.06964 A36 -0.02001 A37 -0.05791 A38 0.02226 A39 -0.23105 A40 0.23318 A41 -0.00171 A42 -0.06746 A43 -0.02320 A44 -0.01113 A45 0.02416 D1 0.40167 D2 0.10733 D3 -0.33741 D4 -0.07077 D5 -0.25940 D6 -0.04086 D7 0.22579 D8 0.03716 D9 -0.11616 D10 -0.15464 D11 -0.15547 D12 0.14516 D13 0.15258 D14 0.16050 D15 -0.03996 D16 -0.03254 D17 -0.02462 D18 0.03965 D19 0.04706 D20 0.05499 D21 -0.04928 D22 -0.05137 D23 -0.08275 D24 0.01402 D25 0.01193 D26 -0.01945 D27 0.05254 D28 0.05044 D29 0.01906 D30 0.01136 D31 -0.07176 D32 -0.00797 D33 -0.09109 D34 0.00795 D35 -0.07517 D36 -0.03175 D37 0.03519 D38 -0.00961 D39 -0.03408 D40 0.03286 D41 -0.01194 D42 -0.04265 D43 0.02429 D44 -0.02051 D45 -0.03989 D46 0.03922 D47 -0.03193 D48 -0.05914 D49 -0.05881 D50 -0.08603 D51 -0.01688 D52 -0.04410 D53 0.07096 D54 0.00764 D55 0.07698 D56 0.01366 D57 0.05709 D58 -0.00623 D59 -0.04453 D60 -0.01485 Cosine: 0.242 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.19342 -0.24221 0.05440 -0.00562 Cosine: 0.993 > 0.710 Length: 0.960 GDIIS step was calculated using 4 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.05210028 RMS(Int)= 0.00129316 Iteration 2 RMS(Cart)= 0.00180442 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54789 0.00091 0.00002 -0.00070 -0.00068 2.54721 R2 2.86767 -0.00095 -0.00010 0.00086 0.00076 2.86843 R3 2.29225 0.00033 -0.00012 -0.00071 -0.00083 2.29143 R4 2.73608 -0.00020 -0.00012 -0.00111 -0.00123 2.73485 R5 2.88138 0.00099 0.00013 0.00111 0.00124 2.88262 R6 2.06732 0.00033 0.00018 0.00131 0.00149 2.06880 R7 2.07559 -0.00042 -0.00015 -0.00146 -0.00161 2.07398 R8 2.87513 0.00043 0.00003 -0.00025 -0.00022 2.87492 R9 2.06744 0.00005 -0.00007 0.00059 0.00052 2.06796 R10 2.06377 -0.00011 0.00004 -0.00003 0.00001 2.06378 R11 2.85810 -0.00051 0.00003 0.00083 0.00085 2.85895 R12 2.07185 -0.00023 0.00005 -0.00018 -0.00013 2.07171 R13 2.07153 0.00041 0.00001 0.00016 0.00017 2.07170 R14 2.91377 0.00060 0.00035 -0.00415 -0.00380 2.90997 R15 2.07374 -0.00046 0.00019 -0.00045 -0.00026 2.07348 R16 2.07285 0.00029 0.00003 0.00071 0.00075 2.07360 R17 2.55868 0.00113 -0.00030 -0.00244 -0.00274 2.55594 R18 2.29031 0.00047 -0.00004 0.00003 -0.00002 2.29029 R19 2.89612 -0.00026 -0.00003 -0.00006 -0.00009 2.89602 R20 2.76891 -0.00294 -0.00017 -0.00010 -0.00028 2.76863 R21 2.06712 0.00109 -0.00028 -0.00029 -0.00056 2.06655 R22 1.84340 0.00020 -0.00013 0.00103 0.00090 1.84430 R23 2.54712 0.00253 -0.00075 0.00054 -0.00021 2.54691 R24 2.29323 -0.00072 0.00008 -0.00084 -0.00075 2.29248 R25 1.92653 -0.00083 0.00009 0.00063 0.00071 1.92724 R26 1.92882 -0.00036 0.00010 0.00052 0.00062 1.92945 R27 1.84655 -0.00038 0.00001 0.00112 0.00113 1.84769 A1 1.93338 -0.00064 -0.00005 -0.00100 -0.00107 1.93230 A2 2.15863 0.00163 -0.00012 0.00026 0.00012 2.15875 A3 2.19009 -0.00094 0.00021 0.00123 0.00142 2.19151 A4 2.03207 0.00029 -0.00021 0.00301 0.00280 2.03487 A5 1.96621 -0.00102 0.00056 0.00136 0.00189 1.96811 A6 1.91321 0.00016 -0.00032 -0.00700 -0.00733 1.90588 A7 1.87459 0.00027 -0.00019 0.00416 0.00395 1.87855 A8 1.96420 -0.00029 0.00016 -0.00370 -0.00355 1.96064 A9 1.90395 0.00090 0.00018 0.00504 0.00520 1.90914 A10 1.83486 0.00011 -0.00047 0.00065 0.00020 1.83506 A11 1.86251 0.00023 0.00002 0.00116 0.00117 1.86368 A12 1.90360 0.00007 0.00018 0.00068 0.00086 1.90446 A13 1.90962 -0.00012 -0.00010 -0.00203 -0.00214 1.90748 A14 1.95625 -0.00020 0.00028 -0.00013 0.00014 1.95639 A15 1.94691 -0.00001 -0.00051 0.00082 0.00031 1.94721 A16 1.88441 0.00004 0.00014 -0.00053 -0.00039 1.88402 A17 1.96461 -0.00016 0.00020 0.00055 0.00075 1.96536 A18 1.95397 -0.00005 0.00025 0.00001 0.00026 1.95423 A19 1.91296 0.00053 -0.00013 0.00235 0.00222 1.91518 A20 1.89230 0.00011 -0.00028 0.00100 0.00071 1.89301 A21 1.89645 -0.00043 0.00010 -0.00352 -0.00342 1.89303 A22 1.83852 -0.00000 -0.00016 -0.00060 -0.00076 1.83776 A23 1.95826 -0.00070 0.00004 -0.00045 -0.00042 1.95784 A24 1.90287 0.00065 -0.00035 0.00068 0.00032 1.90319 A25 1.92287 -0.00051 0.00013 -0.00134 -0.00121 1.92166 A26 1.91025 -0.00004 0.00011 -0.00258 -0.00247 1.90778 A27 1.89870 0.00074 -0.00034 0.00390 0.00357 1.90227 A28 1.86872 -0.00011 0.00044 -0.00023 0.00021 1.86893 A29 1.94546 -0.00063 0.00010 0.00107 0.00117 1.94663 A30 2.20295 -0.00040 0.00002 -0.00129 -0.00127 2.20167 A31 2.13474 0.00103 -0.00012 0.00020 0.00007 2.13481 A32 1.89005 0.00007 -0.00134 0.00745 0.00612 1.89617 A33 1.92006 0.00021 -0.00074 0.00312 0.00238 1.92244 A34 1.91037 -0.00066 0.00004 0.00030 0.00034 1.91071 A35 1.95258 0.00067 0.00024 -0.00427 -0.00404 1.94854 A36 1.89801 -0.00053 0.00051 -0.00727 -0.00677 1.89124 A37 1.89242 0.00020 0.00130 0.00058 0.00186 1.89428 A38 1.85299 -0.00044 0.00018 0.00057 0.00075 1.85374 A39 1.98643 -0.00442 0.00202 -0.00562 -0.00361 1.98282 A40 2.14948 0.00446 -0.00256 0.00322 0.00066 2.15014 A41 2.14715 -0.00001 0.00057 0.00228 0.00284 2.14999 A42 1.92929 -0.00224 0.00047 -0.00018 0.00029 1.92958 A43 1.88880 -0.00003 -0.00096 0.00156 0.00060 1.88940 A44 1.84832 0.00028 -0.00013 -0.00047 -0.00060 1.84772 A45 1.85947 -0.00014 0.00043 0.00222 0.00265 1.86212 D1 -3.01853 -0.00172 0.00007 -0.02145 -0.02138 -3.03991 D2 0.07534 -0.00069 0.00093 -0.01057 -0.00964 0.06570 D3 -2.89409 0.00124 -0.01186 -0.06006 -0.07192 -2.96601 D4 -0.69252 0.00021 -0.01149 -0.06936 -0.08084 -0.77336 D5 1.29213 0.00056 -0.01229 -0.06990 -0.08220 1.20993 D6 0.29627 0.00010 -0.01274 -0.07114 -0.08388 0.21239 D7 2.49784 -0.00093 -0.01236 -0.08044 -0.09280 2.40504 D8 -1.80070 -0.00058 -0.01317 -0.08098 -0.09416 -1.89486 D9 2.83795 0.00037 -0.00651 -0.00013 -0.00664 2.83131 D10 0.72130 0.00043 -0.00696 -0.00103 -0.00799 0.71332 D11 -1.33641 0.00042 -0.00718 0.00040 -0.00678 -1.34319 D12 -2.73355 -0.00043 0.00650 -0.01363 -0.00714 -2.74069 D13 1.41262 -0.00042 0.00654 -0.01536 -0.00882 1.40380 D14 -0.62086 -0.00072 0.00667 -0.01610 -0.00943 -0.63029 D15 1.37577 0.00040 0.00637 -0.00238 0.00399 1.37976 D16 -0.76123 0.00041 0.00641 -0.00410 0.00230 -0.75893 D17 -2.79471 0.00011 0.00654 -0.00485 0.00169 -2.79302 D18 -0.65358 -0.00013 0.00674 -0.00419 0.00256 -0.65102 D19 -2.79059 -0.00012 0.00678 -0.00591 0.00087 -2.78971 D20 1.45912 -0.00042 0.00691 -0.00666 0.00026 1.45938 D21 -3.11821 -0.00004 -0.00119 0.00212 0.00093 -3.11728 D22 -0.99922 -0.00010 -0.00127 -0.00097 -0.00224 -1.00146 D23 1.04674 -0.00015 -0.00088 -0.00161 -0.00249 1.04425 D24 -1.03538 0.00007 -0.00080 0.00360 0.00280 -1.03258 D25 1.08361 0.00001 -0.00088 0.00052 -0.00036 1.08325 D26 3.12957 -0.00003 -0.00048 -0.00013 -0.00062 3.12895 D27 1.08014 -0.00003 -0.00078 0.00340 0.00262 1.08276 D28 -3.08406 -0.00009 -0.00087 0.00032 -0.00055 -3.08460 D29 -1.03810 -0.00014 -0.00047 -0.00033 -0.00080 -1.03889 D30 -3.00333 0.00020 0.00034 0.01168 0.01201 -2.99131 D31 0.14804 0.00031 0.00035 0.01439 0.01475 0.16279 D32 -0.83196 0.00010 0.00058 0.01280 0.01338 -0.81857 D33 2.31941 0.00021 0.00060 0.01552 0.01612 2.33553 D34 1.15775 -0.00006 0.00030 0.01080 0.01110 1.16885 D35 -1.97407 0.00005 0.00032 0.01351 0.01383 -1.96024 D36 3.10354 -0.00048 0.00056 -0.00498 -0.00442 3.09912 D37 -1.04078 0.00053 -0.00046 -0.00351 -0.00396 -1.04474 D38 1.03689 0.00049 0.00070 -0.00073 -0.00002 1.03687 D39 0.98879 -0.00081 0.00091 -0.00376 -0.00285 0.98594 D40 3.12766 0.00019 -0.00011 -0.00229 -0.00240 3.12526 D41 -1.07786 0.00016 0.00105 0.00050 0.00154 -1.07632 D42 -1.04760 -0.00107 0.00052 -0.00426 -0.00374 -1.05134 D43 1.09127 -0.00007 -0.00050 -0.00278 -0.00328 1.08799 D44 -3.11425 -0.00010 0.00066 0.00000 0.00066 -3.11359 D45 -3.11897 0.00001 0.00015 0.00196 0.00212 -3.11685 D46 0.01329 -0.00010 0.00014 -0.00064 -0.00051 0.01279 D47 -1.54916 0.00188 0.03097 0.00396 0.03493 -1.51423 D48 1.60878 -0.00015 0.02956 0.01196 0.04152 1.65030 D49 2.61509 0.00115 0.03263 -0.00224 0.03041 2.64550 D50 -0.51016 -0.00088 0.03122 0.00576 0.03700 -0.47316 D51 0.52533 0.00083 0.03054 0.00446 0.03498 0.56031 D52 -2.59992 -0.00120 0.02913 0.01246 0.04157 -2.55835 D53 2.97775 -0.00003 -0.00272 -0.00983 -0.01255 2.96520 D54 -1.28865 -0.00093 -0.00317 -0.00961 -0.01277 -1.30142 D55 -1.20392 0.00064 -0.00475 -0.00112 -0.00587 -1.20979 D56 0.81287 -0.00026 -0.00519 -0.00089 -0.00609 0.80678 D57 0.88913 0.00053 -0.00312 -0.01239 -0.01552 0.87361 D58 2.90592 -0.00037 -0.00357 -0.01217 -0.01574 2.89018 D59 3.12935 -0.00133 -0.00250 0.01459 0.01209 3.14143 D60 -0.02857 0.00075 -0.00114 0.00661 0.00547 -0.02310 Item Value Threshold Converged? Maximum Force 0.004462 0.002500 NO RMS Force 0.000884 0.001667 YES Maximum Displacement 0.235853 0.010000 NO RMS Displacement 0.052178 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347924 0.000000 3 C 1.517908 2.359711 0.000000 4 O 1.212572 2.258397 2.432158 0.000000 5 C 2.378578 1.447223 3.709502 2.684504 0.000000 6 C 2.534325 3.707036 1.525416 2.855551 4.909978 7 C 3.621756 2.383331 4.689388 4.137262 1.521340 8 C 3.843013 4.875384 2.527844 4.264826 6.170929 9 C 4.883608 3.775745 6.104930 5.127457 2.540522 10 O 4.890161 6.032423 3.715811 5.086403 7.265352 11 O 4.275420 5.080315 2.853142 4.903858 6.430966 12 C 6.096805 4.876140 7.146308 6.496895 3.868070 13 N 5.291223 4.279279 6.607851 5.385600 2.964549 14 O 6.541895 5.398473 7.508298 6.940303 4.498611 15 O 6.854942 5.572011 7.846506 7.320785 4.637891 16 H 2.143705 2.517423 1.094764 3.197737 3.940639 17 H 2.125515 2.677266 1.097503 3.042221 3.993079 18 H 2.537731 2.080708 3.957693 2.450290 1.094320 19 H 2.787331 2.081206 4.161369 2.874592 1.092104 20 H 2.980708 4.106869 2.186325 3.190852 5.253459 21 H 2.618205 3.936253 2.158232 2.484140 4.916164 22 H 3.762119 2.592950 4.623742 4.387561 2.146580 23 H 3.963568 2.629068 4.836182 4.655866 2.160116 24 H 4.994568 4.080273 6.289832 5.046581 2.777301 25 H 5.669423 6.745865 4.397002 5.941050 8.022053 26 H 6.154062 5.211827 7.522646 6.123879 3.834764 27 H 5.692551 4.579008 6.890861 5.936960 3.454928 28 H 7.388928 6.199446 8.277887 7.852931 5.372224 6 7 8 9 10 6 C 0.000000 7 C 6.069006 0.000000 8 C 1.512892 7.173636 0.000000 9 C 7.401634 1.539889 8.572806 0.000000 10 O 2.370732 8.374539 1.352546 9.731691 0.000000 11 O 2.433270 7.220450 1.211970 8.668695 2.247418 12 C 8.544849 2.495714 9.594164 1.532510 10.825010 13 N 7.795309 2.464135 9.100188 1.465098 10.165283 14 O 8.902013 3.166540 9.828708 2.412333 11.090122 15 O 9.272149 3.259608 10.328595 2.419899 11.560088 16 H 2.189689 4.734548 2.967272 6.216951 4.119401 17 H 2.154715 4.739094 2.613284 6.173336 3.935904 18 H 4.982837 2.182735 6.234284 2.810731 7.273603 19 H 5.207728 2.174544 6.586921 2.824342 7.573221 20 H 1.096303 6.478548 2.131003 7.780114 2.535656 21 H 1.096296 6.193551 2.131010 7.394159 2.682123 22 H 6.049774 1.097237 6.983049 2.166222 8.247174 23 H 6.269059 1.097301 7.335292 2.162201 8.546357 24 H 7.489026 2.165655 8.654893 1.093573 9.779120 25 H 3.201475 9.047769 1.875885 10.437555 0.975962 26 H 8.662373 3.355502 9.987217 2.058142 11.027367 27 H 8.134530 2.764915 9.410528 2.031291 10.494865 28 H 9.708823 3.961007 10.582762 3.241509 11.869156 11 12 13 14 15 11 O 0.000000 12 C 9.533804 0.000000 13 N 9.351520 2.480182 0.000000 14 O 9.655524 1.347767 3.628151 0.000000 15 O 10.263954 1.213128 2.813399 2.253441 0.000000 16 H 3.156071 7.149159 6.644144 7.619598 7.701580 17 H 2.496574 7.071855 6.899565 7.247460 7.838577 18 H 6.533204 4.201947 3.343533 4.607966 5.145672 19 H 6.994407 4.232241 2.668926 5.089901 4.820507 20 H 3.174699 8.974123 7.984203 9.470216 9.611461 21 H 3.072839 8.628230 7.781966 8.929505 9.447634 22 H 6.868702 2.691652 3.406994 2.895020 3.592817 23 H 7.347122 2.717810 2.722333 3.596134 3.089411 24 H 8.774763 2.144824 2.088297 2.504254 3.213111 25 H 2.274622 11.461297 10.948597 11.658439 12.200143 26 H 10.259905 2.772118 1.019853 3.800515 3.034419 27 H 9.624897 2.565418 1.021019 3.879964 2.457954 28 H 10.342110 1.878689 4.314940 0.977754 2.294064 16 17 18 19 20 16 H 0.000000 17 H 1.740884 0.000000 18 H 4.452705 4.143794 0.000000 19 H 4.288053 4.675238 1.768254 0.000000 20 H 2.468835 3.061189 5.433724 5.334696 0.000000 21 H 3.065619 2.646880 4.756516 5.211489 1.742949 22 H 4.739192 4.417400 2.523303 3.068032 6.620080 23 H 4.627821 4.956963 3.084792 2.514260 6.571378 24 H 6.582313 6.295712 2.602013 3.168364 7.945928 25 H 4.738724 4.433362 8.032148 8.397991 3.449182 26 H 7.615990 7.800266 4.017204 3.524585 8.854464 27 H 6.764509 7.210275 4.064992 3.094810 8.257196 28 H 8.316066 7.979615 5.554399 5.934908 10.276459 21 22 23 24 25 21 H 0.000000 22 H 6.181747 0.000000 23 H 6.565015 1.765028 0.000000 24 H 7.329783 2.502507 3.064792 0.000000 25 H 3.539296 8.834016 9.203092 10.484676 0.000000 26 H 8.570071 4.190018 3.689580 2.329799 11.823480 27 H 8.245883 3.722736 2.607064 2.917275 11.263883 28 H 9.791335 3.664303 4.202828 3.440232 12.405115 26 27 28 26 H 0.000000 27 H 1.628478 0.000000 28 H 4.421840 4.397333 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358348 -0.647818 0.093460 2 8 0 0.194498 -0.160559 -0.380806 3 6 0 2.528157 0.188941 -0.391747 4 8 0 1.434456 -1.601776 0.838109 5 6 0 -1.016263 -0.784311 0.108527 6 6 0 3.878514 -0.453352 -0.090265 7 6 0 -2.156787 0.177863 -0.187948 8 6 0 5.005550 0.555014 -0.047490 9 6 0 -3.511235 -0.353079 0.316857 10 8 0 6.211668 -0.051655 0.033829 11 8 0 4.886936 1.761002 -0.067393 12 6 0 -4.587177 0.700531 0.032532 13 7 0 -3.823597 -1.631685 -0.326655 14 8 0 -4.707801 1.625046 1.005773 15 8 0 -5.281597 0.689012 -0.962119 16 1 0 2.398811 0.405051 -1.457145 17 1 0 2.469049 1.164349 0.107851 18 1 0 -0.910817 -0.979930 1.180045 19 1 0 -1.157874 -1.742417 -0.396122 20 1 0 4.135230 -1.230193 -0.819988 21 1 0 3.836014 -0.967768 0.876914 22 1 0 -1.944559 1.142680 0.289561 23 1 0 -2.224921 0.360714 -1.267760 24 1 0 -3.460961 -0.511072 1.397788 25 1 0 6.873964 0.663725 0.079602 26 1 0 -4.629095 -2.069899 0.119709 27 1 0 -4.105801 -1.444441 -1.289868 28 1 0 -5.413787 2.239696 0.723300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7570417 0.1517411 0.1445539 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 963.8298365288 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.808694011 A.U. after 12 cycles Convg = 0.6885D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004839630 RMS 0.000943223 Step number 39 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.96D-01 RLast= 2.34D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.75844 0.00000 0.00119 0.00167 0.00247 Eigenvalues --- 0.00354 0.00527 0.00762 0.01508 0.03428 Eigenvalues --- 0.03695 0.03845 0.03973 0.04049 0.04270 Eigenvalues --- 0.04398 0.04756 0.05035 0.05065 0.05229 Eigenvalues --- 0.05318 0.05492 0.05512 0.05688 0.06185 Eigenvalues --- 0.07807 0.08593 0.09378 0.09740 0.11658 Eigenvalues --- 0.12368 0.12968 0.13580 0.13728 0.15820 Eigenvalues --- 0.16059 0.16175 0.16275 0.17318 0.19259 Eigenvalues --- 0.20697 0.21266 0.22187 0.22795 0.23170 Eigenvalues --- 0.24671 0.25374 0.25386 0.26725 0.27380 Eigenvalues --- 0.27903 0.28215 0.29418 0.33396 0.34005 Eigenvalues --- 0.34291 0.34351 0.34392 0.34457 0.34486 Eigenvalues --- 0.34536 0.34604 0.35344 0.36136 0.37728 Eigenvalues --- 0.38359 0.43750 0.44048 0.47553 0.55100 Eigenvalues --- 0.66184 0.76630 0.81601 0.90324 0.92994 Eigenvalues --- 0.93833 1.00797 3.626241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.758443 Eigenvector: 1 R1 -0.03791 R2 -0.06073 R3 0.01707 R4 0.01442 R5 -0.08252 R6 -0.00084 R7 0.04657 R8 0.00505 R9 0.00430 R10 -0.03432 R11 -0.02370 R12 -0.00745 R13 0.02304 R14 0.02837 R15 -0.01691 R16 0.01403 R17 0.01430 R18 -0.03290 R19 0.01738 R20 -0.12874 R21 0.05691 R22 -0.08097 R23 0.08872 R24 -0.07206 R25 -0.03167 R26 -0.01063 R27 -0.11519 A1 -0.10609 A2 0.10690 A3 -0.01115 A4 0.22556 A5 0.11365 A6 -0.01167 A7 -0.10915 A8 0.15223 A9 -0.06497 A10 -0.10737 A11 0.02946 A12 0.03421 A13 -0.09447 A14 0.00162 A15 -0.00575 A16 0.03196 A17 0.00354 A18 -0.01821 A19 -0.01239 A20 0.00306 A21 0.01916 A22 0.00625 A23 -0.02192 A24 0.00837 A25 -0.01949 A26 0.00739 A27 0.04578 A28 -0.02007 A29 -0.00161 A30 -0.01309 A31 0.01564 A32 -0.04310 A33 0.00330 A34 0.04300 A35 0.07180 A36 -0.01065 A37 -0.06382 A38 0.02232 A39 -0.20541 A40 0.21684 A41 -0.01106 A42 -0.05611 A43 -0.02273 A44 -0.01210 A45 0.01954 D1 0.41611 D2 0.11501 D3 -0.34597 D4 -0.07310 D5 -0.26130 D6 -0.04089 D7 0.23198 D8 0.04378 D9 -0.11446 D10 -0.15308 D11 -0.15694 D12 0.14736 D13 0.15438 D14 0.16543 D15 -0.04443 D16 -0.03741 D17 -0.02636 D18 0.03849 D19 0.04551 D20 0.05656 D21 -0.05000 D22 -0.04920 D23 -0.07981 D24 0.01152 D25 0.01231 D26 -0.01829 D27 0.04980 D28 0.05060 D29 0.02000 D30 0.01069 D31 -0.07358 D32 -0.00800 D33 -0.09228 D34 0.01072 D35 -0.07356 D36 -0.02813 D37 0.03493 D38 -0.01481 D39 -0.02943 D40 0.03364 D41 -0.01611 D42 -0.03541 D43 0.02766 D44 -0.02209 D45 -0.03960 D46 0.04069 D47 -0.04539 D48 -0.06236 D49 -0.06649 D50 -0.08345 D51 -0.02433 D52 -0.04129 D53 0.07337 D54 0.01526 D55 0.06877 D56 0.01066 D57 0.05816 D58 0.00006 D59 -0.04146 D60 -0.02108 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02449 0.25803 0.00392 -0.16061 -0.04181 DIIS coeff's: -0.08403 Cosine: 0.955 > 0.620 Length: 1.302 GDIIS step was calculated using 6 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.03201036 RMS(Int)= 0.00060417 Iteration 2 RMS(Cart)= 0.00078062 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54721 0.00119 -0.00023 -0.00024 -0.00047 2.54674 R2 2.86843 -0.00111 0.00023 -0.00009 0.00014 2.86857 R3 2.29143 0.00106 0.00001 0.00002 0.00003 2.29145 R4 2.73485 0.00000 0.00018 0.00071 0.00089 2.73575 R5 2.88262 0.00034 -0.00005 -0.00055 -0.00060 2.88202 R6 2.06880 0.00015 -0.00038 0.00012 -0.00026 2.06854 R7 2.07398 -0.00016 0.00016 -0.00031 -0.00015 2.07383 R8 2.87492 0.00045 0.00004 -0.00002 0.00001 2.87493 R9 2.06796 -0.00013 -0.00031 -0.00009 -0.00040 2.06756 R10 2.06378 -0.00004 0.00019 -0.00027 -0.00008 2.06369 R11 2.85895 -0.00063 0.00016 0.00015 0.00031 2.85927 R12 2.07171 -0.00032 0.00009 0.00018 0.00027 2.07199 R13 2.07170 0.00038 -0.00010 0.00014 0.00004 2.07174 R14 2.90997 0.00136 0.00014 -0.00059 -0.00044 2.90953 R15 2.07348 -0.00038 -0.00026 0.00008 -0.00018 2.07330 R16 2.07360 0.00007 0.00012 -0.00012 -0.00000 2.07360 R17 2.55594 0.00210 -0.00018 -0.00035 -0.00053 2.55541 R18 2.29029 0.00078 0.00005 -0.00027 -0.00022 2.29007 R19 2.89602 0.00040 0.00068 0.00148 0.00216 2.89819 R20 2.76863 -0.00290 -0.00039 -0.00062 -0.00101 2.76762 R21 2.06655 0.00139 0.00001 0.00043 0.00044 2.06699 R22 1.84430 -0.00025 0.00026 -0.00039 -0.00013 1.84417 R23 2.54691 0.00266 -0.00000 0.00112 0.00112 2.54803 R24 2.29248 -0.00038 -0.00009 -0.00065 -0.00074 2.29174 R25 1.92724 -0.00122 0.00018 -0.00039 -0.00020 1.92704 R26 1.92945 -0.00075 -0.00000 -0.00036 -0.00036 1.92908 R27 1.84769 -0.00099 0.00016 -0.00023 -0.00006 1.84763 A1 1.93230 -0.00081 0.00070 -0.00186 -0.00119 1.93112 A2 2.15875 0.00175 0.00011 0.00194 0.00202 2.16077 A3 2.19151 -0.00092 -0.00066 -0.00031 -0.00101 2.19051 A4 2.03487 -0.00025 0.00089 0.00214 0.00303 2.03790 A5 1.96811 -0.00154 -0.00104 -0.00111 -0.00215 1.96595 A6 1.90588 0.00047 0.00053 -0.00033 0.00018 1.90606 A7 1.87855 0.00054 0.00008 0.00115 0.00124 1.87978 A8 1.96064 -0.00017 -0.00032 0.00009 -0.00024 1.96041 A9 1.90914 0.00090 -0.00063 -0.00021 -0.00084 1.90830 A10 1.83506 -0.00005 0.00160 0.00058 0.00218 1.83724 A11 1.86368 0.00011 0.00005 0.00062 0.00067 1.86435 A12 1.90446 0.00006 0.00026 -0.00072 -0.00046 1.90400 A13 1.90748 0.00009 0.00001 -0.00127 -0.00126 1.90622 A14 1.95639 -0.00019 0.00009 -0.00025 -0.00016 1.95623 A15 1.94721 -0.00014 -0.00019 0.00110 0.00091 1.94813 A16 1.88402 0.00008 -0.00020 0.00043 0.00023 1.88425 A17 1.96536 -0.00048 0.00001 0.00080 0.00081 1.96617 A18 1.95423 0.00002 -0.00012 -0.00001 -0.00012 1.95410 A19 1.91518 0.00048 -0.00037 0.00029 -0.00008 1.91511 A20 1.89301 0.00025 0.00004 -0.00097 -0.00092 1.89209 A21 1.89303 -0.00015 0.00020 -0.00009 0.00012 1.89315 A22 1.83776 -0.00009 0.00025 -0.00010 0.00015 1.83791 A23 1.95784 -0.00071 0.00018 0.00026 0.00044 1.95828 A24 1.90319 0.00052 -0.00001 -0.00081 -0.00082 1.90238 A25 1.92166 -0.00038 0.00007 -0.00042 -0.00035 1.92131 A26 1.90778 0.00020 -0.00076 0.00005 -0.00071 1.90707 A27 1.90227 0.00053 0.00042 0.00065 0.00107 1.90334 A28 1.86893 -0.00013 0.00010 0.00027 0.00037 1.86930 A29 1.94663 -0.00093 0.00024 -0.00107 -0.00083 1.94580 A30 2.20167 -0.00014 -0.00010 0.00050 0.00040 2.20208 A31 2.13481 0.00107 -0.00015 0.00059 0.00044 2.13525 A32 1.89617 -0.00048 0.00103 0.00171 0.00271 1.89888 A33 1.92244 0.00008 0.00143 0.00076 0.00217 1.92461 A34 1.91071 -0.00056 -0.00146 -0.00049 -0.00195 1.90877 A35 1.94854 0.00134 0.00145 0.00094 0.00235 1.95088 A36 1.89124 -0.00033 -0.00242 -0.00200 -0.00442 1.88682 A37 1.89428 -0.00009 -0.00010 -0.00100 -0.00109 1.89318 A38 1.85374 -0.00056 -0.00005 -0.00024 -0.00029 1.85345 A39 1.98282 -0.00385 -0.00173 0.00005 -0.00169 1.98113 A40 2.15014 0.00484 0.00176 0.00117 0.00291 2.15305 A41 2.14999 -0.00094 0.00001 -0.00122 -0.00122 2.14877 A42 1.92958 -0.00233 0.00013 -0.00090 -0.00077 1.92881 A43 1.88940 -0.00019 0.00153 -0.00157 -0.00004 1.88936 A44 1.84772 0.00032 -0.00150 -0.00080 -0.00230 1.84541 A45 1.86212 -0.00043 -0.00009 0.00061 0.00051 1.86264 D1 -3.03991 -0.00140 0.00266 0.00033 0.00296 -3.03695 D2 0.06570 -0.00068 0.00458 -0.00639 -0.00178 0.06392 D3 -2.96601 0.00109 0.02376 -0.00248 0.02127 -2.94474 D4 -0.77336 0.00010 0.02296 -0.00342 0.01953 -0.75383 D5 1.20993 0.00055 0.02513 -0.00231 0.02282 1.23275 D6 0.21239 0.00029 0.02168 0.00434 0.02604 0.23843 D7 2.40504 -0.00070 0.02088 0.00341 0.02430 2.42934 D8 -1.89486 -0.00025 0.02306 0.00452 0.02759 -1.86727 D9 2.83131 0.00036 -0.03455 -0.01224 -0.04679 2.78452 D10 0.71332 0.00049 -0.03483 -0.01189 -0.04672 0.66659 D11 -1.34319 0.00031 -0.03475 -0.01126 -0.04601 -1.38920 D12 -2.74069 -0.00044 0.01163 0.00371 0.01534 -2.72535 D13 1.40380 -0.00042 0.01165 0.00439 0.01605 1.41985 D14 -0.63029 -0.00061 0.01164 0.00434 0.01598 -0.61431 D15 1.37976 0.00027 0.01203 0.00493 0.01696 1.39672 D16 -0.75893 0.00029 0.01205 0.00562 0.01766 -0.74127 D17 -2.79302 0.00009 0.01204 0.00556 0.01760 -2.77543 D18 -0.65102 -0.00013 0.01065 0.00430 0.01494 -0.63608 D19 -2.78971 -0.00011 0.01067 0.00498 0.01565 -2.77407 D20 1.45938 -0.00030 0.01066 0.00492 0.01558 1.47496 D21 -3.11728 -0.00011 0.00528 -0.00157 0.00370 -3.11358 D22 -1.00146 0.00004 0.00442 -0.00189 0.00253 -0.99893 D23 1.04425 -0.00003 0.00458 -0.00229 0.00229 1.04654 D24 -1.03258 -0.00009 0.00567 -0.00220 0.00347 -1.02911 D25 1.08325 0.00006 0.00482 -0.00252 0.00230 1.08554 D26 3.12895 -0.00001 0.00498 -0.00292 0.00206 3.13101 D27 1.08276 -0.00021 0.00535 -0.00104 0.00430 1.08706 D28 -3.08460 -0.00007 0.00449 -0.00136 0.00313 -3.08147 D29 -1.03889 -0.00014 0.00465 -0.00175 0.00289 -1.03600 D30 -2.99131 0.00019 -0.00165 -0.00362 -0.00527 -2.99659 D31 0.16279 0.00024 -0.00070 -0.00528 -0.00598 0.15681 D32 -0.81857 0.00006 -0.00176 -0.00379 -0.00555 -0.82412 D33 2.33553 0.00011 -0.00081 -0.00544 -0.00625 2.32927 D34 1.16885 0.00001 -0.00134 -0.00445 -0.00579 1.16306 D35 -1.96024 0.00005 -0.00039 -0.00610 -0.00649 -1.96673 D36 3.09912 -0.00061 0.00313 -0.00717 -0.00406 3.09507 D37 -1.04474 0.00079 0.00643 -0.00441 0.00203 -1.04271 D38 1.03687 0.00038 0.00628 -0.00547 0.00081 1.03767 D39 0.98594 -0.00094 0.00355 -0.00636 -0.00282 0.98312 D40 3.12526 0.00046 0.00685 -0.00360 0.00326 3.12853 D41 -1.07632 0.00005 0.00670 -0.00466 0.00204 -1.07428 D42 -1.05134 -0.00120 0.00362 -0.00708 -0.00347 -1.05481 D43 1.08799 0.00020 0.00693 -0.00432 0.00262 1.09061 D44 -3.11359 -0.00021 0.00678 -0.00538 0.00140 -3.11220 D45 -3.11685 -0.00001 0.00022 -0.00146 -0.00124 -3.11809 D46 0.01279 -0.00006 -0.00069 0.00012 -0.00057 0.01222 D47 -1.51423 0.00198 0.03259 0.02963 0.06222 -1.45201 D48 1.65030 -0.00031 0.03259 0.02966 0.06226 1.71256 D49 2.64550 0.00134 0.02922 0.02692 0.05614 2.70163 D50 -0.47316 -0.00095 0.02922 0.02695 0.05617 -0.41698 D51 0.56031 0.00085 0.03005 0.02887 0.05891 0.61922 D52 -2.55835 -0.00144 0.03005 0.02889 0.05895 -2.49940 D53 2.96520 0.00011 -0.00673 -0.00608 -0.01282 2.95238 D54 -1.30142 -0.00089 -0.00759 -0.00843 -0.01602 -1.31744 D55 -1.20979 0.00045 -0.00354 -0.00278 -0.00632 -1.21611 D56 0.80678 -0.00055 -0.00440 -0.00513 -0.00953 0.79726 D57 0.87361 0.00080 -0.00574 -0.00532 -0.01106 0.86255 D58 2.89018 -0.00020 -0.00660 -0.00767 -0.01427 2.87591 D59 3.14143 -0.00166 0.00093 0.00217 0.00309 -3.13866 D60 -0.02310 0.00072 0.00093 0.00218 0.00312 -0.01998 Item Value Threshold Converged? Maximum Force 0.004840 0.002500 NO RMS Force 0.000943 0.001667 YES Maximum Displacement 0.139459 0.010000 NO RMS Displacement 0.031924 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347676 0.000000 3 C 1.517980 2.358612 0.000000 4 O 1.212586 2.259402 2.431617 0.000000 5 C 2.380999 1.447695 3.710256 2.690319 0.000000 6 C 2.532307 3.702835 1.525101 2.854433 4.909535 7 C 3.616091 2.384298 4.681099 4.131172 1.521346 8 C 3.839137 4.874789 2.528403 4.254229 6.170775 9 C 4.879111 3.776541 6.097711 5.122826 2.540705 10 O 4.885418 6.029113 3.715767 5.076502 7.263408 11 O 4.271307 5.083781 2.854112 4.888692 6.432163 12 C 6.090620 4.880113 7.136431 6.487445 3.870768 13 N 5.303891 4.283120 6.615990 5.408935 2.965796 14 O 6.482818 5.357426 7.437023 6.879976 4.472365 15 O 6.889111 5.613007 7.883056 7.348256 4.664662 16 H 2.143798 2.509193 1.094625 3.202535 3.935198 17 H 2.126445 2.687596 1.097426 3.033694 4.000924 18 H 2.526076 2.080627 3.952304 2.427349 1.094108 19 H 2.809029 2.080677 4.174632 2.916959 1.092059 20 H 2.986019 4.100781 2.186070 3.210120 5.255381 21 H 2.610135 3.930419 2.157915 2.469229 4.913002 22 H 3.739828 2.592012 4.601161 4.355929 2.145914 23 H 3.968099 2.630835 4.834394 4.666381 2.159864 24 H 4.980104 4.078395 6.275322 5.024980 2.776313 25 H 5.664202 6.744317 4.397173 5.927794 8.020523 26 H 6.158800 5.210998 7.524539 6.136428 3.830899 27 H 5.723221 4.596104 6.916168 5.980911 3.466629 28 H 7.340488 6.170301 8.217591 7.801027 5.354413 6 7 8 9 10 6 C 0.000000 7 C 6.060346 0.000000 8 C 1.513059 7.162623 0.000000 9 C 7.394391 1.539654 8.561188 0.000000 10 O 2.369978 8.363436 1.352265 9.720199 0.000000 11 O 2.433568 7.208016 1.211855 8.654099 2.247336 12 C 8.534345 2.498882 9.577155 1.533655 10.808770 13 N 7.806742 2.465370 9.107970 1.464563 10.175235 14 O 8.830320 3.133516 9.743046 2.412471 11.005550 15 O 9.307592 3.292357 10.361292 2.422478 11.594101 16 H 2.189136 4.727412 2.975571 6.210945 4.126432 17 H 2.153765 4.730513 2.608228 6.164496 3.930880 18 H 4.973232 2.182462 6.225884 2.809298 7.260807 19 H 5.223361 2.175165 6.601892 2.827371 7.588288 20 H 1.096448 6.476662 2.130574 7.782188 2.536055 21 H 1.096317 6.180852 2.131257 7.381950 2.678820 22 H 6.024550 1.097141 6.954743 2.165420 8.217650 23 H 6.269091 1.097301 7.333035 2.162785 8.546082 24 H 7.472172 2.164195 8.633165 1.093806 9.755518 25 H 3.200803 9.035649 1.875395 10.424000 0.975894 26 H 8.666556 3.354915 9.987299 2.057061 11.029036 27 H 8.165098 2.774139 9.437576 2.030653 10.526131 28 H 9.646892 3.939874 10.506305 3.242297 11.793551 11 12 13 14 15 11 O 0.000000 12 C 9.511809 0.000000 13 N 9.354657 2.482676 0.000000 14 O 9.560593 1.348360 3.641295 0.000000 15 O 10.292880 1.212739 2.808128 2.252892 0.000000 16 H 3.168182 7.145448 6.649526 7.554093 7.749364 17 H 2.490073 7.055539 6.904758 7.165923 7.866860 18 H 6.529245 4.201825 3.340733 4.588351 5.159890 19 H 7.008060 4.237841 2.673865 5.075355 4.845583 20 H 3.172949 8.975514 8.006107 9.412248 9.660363 21 H 3.075163 8.611466 7.788366 8.857307 9.470773 22 H 6.840158 2.693210 3.407270 2.845618 3.627506 23 H 7.341286 2.723896 2.726207 3.558738 3.139684 24 H 8.751731 2.142714 2.087210 2.516205 3.201170 25 H 2.274415 11.441758 10.956405 11.567139 12.232353 26 H 10.255653 2.777060 1.019744 3.833163 3.015330 27 H 9.645291 2.564527 1.020828 3.883314 2.456317 28 H 10.255766 1.879525 4.326537 0.977722 2.293671 16 17 18 19 20 16 H 0.000000 17 H 1.742164 0.000000 18 H 4.442458 4.151453 0.000000 19 H 4.289295 4.692446 1.768194 0.000000 20 H 2.463179 3.058602 5.425029 5.353388 0.000000 21 H 3.063019 2.652134 4.743493 5.225670 1.743181 22 H 4.723231 4.394371 2.523152 3.067861 6.601719 23 H 4.626873 4.950370 3.084350 2.513677 6.578999 24 H 6.569759 6.282642 2.599207 3.171676 7.937846 25 H 4.748083 4.427524 8.020710 8.412711 3.448675 26 H 7.616929 7.799429 4.006670 3.525231 8.870424 27 H 6.788328 7.228542 4.070743 3.109903 8.300067 28 H 8.263938 7.907236 5.540004 5.926400 10.229055 21 22 23 24 25 21 H 0.000000 22 H 6.152331 0.000000 23 H 6.561156 1.765191 0.000000 24 H 7.307575 2.499319 3.064368 0.000000 25 H 3.537135 8.803530 9.201376 10.459153 0.000000 26 H 8.567748 4.188033 3.694514 2.324124 11.822827 27 H 8.270370 3.729964 2.621319 2.915070 11.292669 28 H 9.727139 3.631370 4.178736 3.446191 12.322271 26 27 28 26 H 0.000000 27 H 1.626821 0.000000 28 H 4.449705 4.400934 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356935 -0.653829 0.094901 2 8 0 0.194720 -0.197262 -0.412082 3 6 0 2.523549 0.176366 -0.409136 4 8 0 1.434910 -1.574046 0.880703 5 6 0 -1.019001 -0.808790 0.086652 6 6 0 3.874591 -0.456030 -0.091814 7 6 0 -2.153034 0.162792 -0.204022 8 6 0 4.997023 0.557727 -0.049541 9 6 0 -3.507847 -0.352178 0.315425 10 8 0 6.203906 -0.043562 0.052953 11 8 0 4.874191 1.762760 -0.086969 12 6 0 -4.578457 0.711459 0.042353 13 7 0 -3.839886 -1.631716 -0.315032 14 8 0 -4.626343 1.679487 0.979745 15 8 0 -5.327783 0.674191 -0.910463 16 1 0 2.394537 0.366391 -1.479393 17 1 0 2.462609 1.162368 0.068807 18 1 0 -0.907962 -1.002854 1.157671 19 1 0 -1.171307 -1.766714 -0.415122 20 1 0 4.140996 -1.237709 -0.813066 21 1 0 3.827189 -0.962412 0.879393 22 1 0 -1.927097 1.127024 0.268130 23 1 0 -2.228143 0.342020 -1.283978 24 1 0 -3.447609 -0.504043 1.396961 25 1 0 6.863118 0.674755 0.095720 26 1 0 -4.638262 -2.062856 0.150364 27 1 0 -4.143723 -1.447316 -1.271990 28 1 0 -5.336528 2.295719 0.711726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7462173 0.1522254 0.1448655 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 964.0591031543 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.808764362 A.U. after 12 cycles Convg = 0.5219D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004519042 RMS 0.000912314 Step number 40 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.86D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.82062 0.00002 0.00091 0.00136 0.00237 Eigenvalues --- 0.00353 0.00529 0.00750 0.00926 0.03063 Eigenvalues --- 0.03418 0.03800 0.03980 0.04047 0.04293 Eigenvalues --- 0.04389 0.04468 0.04774 0.05061 0.05226 Eigenvalues --- 0.05315 0.05463 0.05510 0.05631 0.06174 Eigenvalues --- 0.07800 0.08587 0.09352 0.09749 0.11661 Eigenvalues --- 0.12350 0.12974 0.13582 0.13659 0.15445 Eigenvalues --- 0.15949 0.16055 0.16291 0.17132 0.19103 Eigenvalues --- 0.20672 0.21271 0.22079 0.22475 0.23156 Eigenvalues --- 0.24739 0.25232 0.25383 0.26839 0.26897 Eigenvalues --- 0.27705 0.28042 0.29406 0.32486 0.34000 Eigenvalues --- 0.34277 0.34335 0.34382 0.34456 0.34482 Eigenvalues --- 0.34533 0.34573 0.34965 0.35833 0.37742 Eigenvalues --- 0.38320 0.43735 0.43994 0.47418 0.54690 Eigenvalues --- 0.66019 0.76326 0.78411 0.89149 0.92856 Eigenvalues --- 0.93820 1.00939 1.806571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.820623 Eigenvector: 1 R1 -0.04032 R2 -0.05137 R3 0.01434 R4 0.00924 R5 -0.07957 R6 -0.00297 R7 0.05127 R8 0.00170 R9 0.00434 R10 -0.03253 R11 -0.02185 R12 -0.00625 R13 0.01969 R14 0.02663 R15 -0.01288 R16 0.01386 R17 0.00917 R18 -0.03441 R19 0.00271 R20 -0.10840 R21 0.04566 R22 -0.08432 R23 0.05469 R24 -0.06134 R25 -0.02323 R26 -0.00282 R27 -0.11528 A1 -0.09521 A2 0.08279 A3 0.00038 A4 0.21745 A5 0.13993 A6 -0.01782 A7 -0.12175 A8 0.15677 A9 -0.07741 A10 -0.10909 A11 0.02791 A12 0.03477 A13 -0.09467 A14 0.00667 A15 -0.01077 A16 0.03310 A17 0.00661 A18 -0.01685 A19 -0.01995 A20 0.00079 A21 0.02324 A22 0.00763 A23 -0.01994 A24 0.00339 A25 -0.01164 A26 0.00951 A27 0.03831 A28 -0.01966 A29 0.00972 A30 -0.01257 A31 0.00375 A32 -0.04963 A33 -0.00068 A34 0.05230 A35 0.05984 A36 0.00224 A37 -0.06289 A38 0.02901 A39 -0.15281 A40 0.15022 A41 0.00251 A42 -0.03335 A43 -0.02715 A44 -0.01033 A45 0.02019 D1 0.43889 D2 0.12908 D3 -0.36092 D4 -0.06844 D5 -0.26881 D6 -0.04695 D7 0.24553 D8 0.04516 D9 -0.11256 D10 -0.15666 D11 -0.16216 D12 0.15651 D13 0.16323 D14 0.17652 D15 -0.04987 D16 -0.04315 D17 -0.02986 D18 0.04035 D19 0.04706 D20 0.06036 D21 -0.05285 D22 -0.05149 D23 -0.07999 D24 0.01129 D25 0.01265 D26 -0.01585 D27 0.05107 D28 0.05243 D29 0.02394 D30 0.00935 D31 -0.07639 D32 -0.00716 D33 -0.09290 D34 0.01408 D35 -0.07166 D36 -0.01680 D37 0.02454 D38 -0.02069 D39 -0.01458 D40 0.02676 D41 -0.01847 D42 -0.01801 D43 0.02332 D44 -0.02190 D45 -0.03892 D46 0.04287 D47 -0.06988 D48 -0.06600 D49 -0.07405 D50 -0.07017 D51 -0.03384 D52 -0.02996 D53 0.07811 D54 0.03217 D55 0.05489 D56 0.00896 D57 0.05339 D58 0.00745 D59 -0.03194 D60 -0.03358 Cosine: 0.935 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.39307 -2.39307 Cosine: 0.935 > 0.500 Length: 0.847 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.14527204 RMS(Int)= 0.01064344 Iteration 2 RMS(Cart)= 0.02104419 RMS(Int)= 0.00023843 Iteration 3 RMS(Cart)= 0.00033519 RMS(Int)= 0.00016412 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016412 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54674 0.00133 -0.00112 -0.00044 -0.00156 2.54517 R2 2.86857 -0.00092 0.00033 0.00284 0.00316 2.87173 R3 2.29145 0.00104 0.00006 -0.00008 -0.00002 2.29144 R4 2.73575 -0.00018 0.00213 0.00044 0.00258 2.73832 R5 2.88202 0.00071 -0.00142 -0.00269 -0.00412 2.87791 R6 2.06854 0.00014 -0.00063 0.00055 -0.00008 2.06847 R7 2.07383 -0.00010 -0.00035 -0.00182 -0.00217 2.07166 R8 2.87493 0.00045 0.00003 -0.00052 -0.00049 2.87443 R9 2.06756 -0.00011 -0.00096 -0.00021 -0.00116 2.06640 R10 2.06369 0.00001 -0.00020 0.00084 0.00064 2.06433 R11 2.85927 -0.00067 0.00075 0.00200 0.00275 2.86201 R12 2.07199 -0.00036 0.00065 -0.00117 -0.00052 2.07147 R13 2.07174 0.00035 0.00009 -0.00021 -0.00011 2.07163 R14 2.90953 0.00148 -0.00106 -0.00797 -0.00903 2.90050 R15 2.07330 -0.00044 -0.00043 -0.00218 -0.00261 2.07068 R16 2.07360 0.00015 -0.00000 0.00044 0.00044 2.07403 R17 2.55541 0.00236 -0.00127 -0.00180 -0.00308 2.55233 R18 2.29007 0.00097 -0.00052 0.00105 0.00053 2.29060 R19 2.89819 -0.00009 0.00518 0.00624 0.01142 2.90961 R20 2.76762 -0.00291 -0.00242 0.00288 0.00046 2.76808 R21 2.06699 0.00141 0.00105 0.00314 0.00419 2.07118 R22 1.84417 -0.00017 -0.00031 0.00304 0.00273 1.84690 R23 2.54803 0.00236 0.00268 0.01153 0.01421 2.56224 R24 2.29174 -0.00003 -0.00176 -0.00327 -0.00503 2.28671 R25 1.92704 -0.00115 -0.00049 -0.00043 -0.00092 1.92611 R26 1.92908 -0.00057 -0.00086 -0.00093 -0.00180 1.92729 R27 1.84763 -0.00107 -0.00014 0.00147 0.00133 1.84895 A1 1.93112 -0.00051 -0.00284 -0.00183 -0.00471 1.92641 A2 2.16077 0.00136 0.00483 0.00288 0.00767 2.16844 A3 2.19051 -0.00081 -0.00241 -0.00002 -0.00247 2.18803 A4 2.03790 -0.00042 0.00726 0.00500 0.01225 2.05015 A5 1.96595 -0.00108 -0.00516 -0.01021 -0.01560 1.95035 A6 1.90606 0.00033 0.00043 -0.00902 -0.00902 1.89704 A7 1.87978 0.00025 0.00296 0.01795 0.02098 1.90076 A8 1.96041 -0.00022 -0.00057 -0.01440 -0.01528 1.94513 A9 1.90830 0.00086 -0.00201 0.01350 0.01159 1.91990 A10 1.83724 -0.00006 0.00522 0.00478 0.01009 1.84733 A11 1.86435 0.00019 0.00159 0.00330 0.00489 1.86924 A12 1.90400 0.00006 -0.00110 -0.00077 -0.00187 1.90213 A13 1.90622 0.00005 -0.00302 -0.00123 -0.00426 1.90195 A14 1.95623 -0.00015 -0.00039 -0.00319 -0.00358 1.95264 A15 1.94813 -0.00028 0.00219 0.00166 0.00386 1.95198 A16 1.88425 0.00014 0.00055 0.00019 0.00074 1.88499 A17 1.96617 -0.00046 0.00194 -0.00262 -0.00068 1.96549 A18 1.95410 0.00003 -0.00029 -0.00314 -0.00343 1.95067 A19 1.91511 0.00044 -0.00018 0.00746 0.00728 1.92238 A20 1.89209 0.00023 -0.00221 0.00519 0.00298 1.89508 A21 1.89315 -0.00016 0.00028 -0.00346 -0.00318 1.88997 A22 1.83791 -0.00006 0.00036 -0.00356 -0.00319 1.83472 A23 1.95828 -0.00093 0.00105 -0.00297 -0.00193 1.95635 A24 1.90238 0.00062 -0.00195 0.00459 0.00264 1.90501 A25 1.92131 -0.00033 -0.00085 -0.00531 -0.00615 1.91515 A26 1.90707 0.00028 -0.00171 0.00063 -0.00107 1.90600 A27 1.90334 0.00058 0.00256 0.00762 0.01018 1.91352 A28 1.86930 -0.00018 0.00088 -0.00465 -0.00377 1.86553 A29 1.94580 -0.00073 -0.00199 0.00011 -0.00189 1.94391 A30 2.20208 -0.00021 0.00097 -0.00077 0.00019 2.20227 A31 2.13525 0.00093 0.00104 0.00059 0.00163 2.13688 A32 1.89888 -0.00041 0.00649 0.03012 0.03616 1.93504 A33 1.92461 0.00004 0.00519 0.01279 0.01728 1.94189 A34 1.90877 -0.00057 -0.00465 -0.00623 -0.01039 1.89837 A35 1.95088 0.00116 0.00562 0.00169 0.00618 1.95707 A36 1.88682 -0.00027 -0.01058 -0.03079 -0.04118 1.84564 A37 1.89318 0.00001 -0.00262 -0.00891 -0.01155 1.88163 A38 1.85345 -0.00045 -0.00070 0.00061 -0.00009 1.85336 A39 1.98113 -0.00392 -0.00405 -0.02943 -0.03354 1.94759 A40 2.15305 0.00452 0.00697 0.03333 0.04023 2.19328 A41 2.14877 -0.00055 -0.00292 -0.00431 -0.00728 2.14149 A42 1.92881 -0.00240 -0.00185 -0.00662 -0.00845 1.92036 A43 1.88936 -0.00008 -0.00010 0.01463 0.01455 1.90391 A44 1.84541 0.00033 -0.00552 -0.00584 -0.01131 1.83410 A45 1.86264 -0.00059 0.00123 -0.00265 -0.00143 1.86121 D1 -3.03695 -0.00143 0.00709 -0.06687 -0.05981 -3.09676 D2 0.06392 -0.00052 -0.00427 -0.04029 -0.04452 0.01939 D3 -2.94474 0.00111 0.05090 -0.06482 -0.01400 -2.95874 D4 -0.75383 0.00029 0.04673 -0.09789 -0.05110 -0.80492 D5 1.23275 0.00052 0.05460 -0.08745 -0.03284 1.19991 D6 0.23843 0.00012 0.06231 -0.09204 -0.02979 0.20864 D7 2.42934 -0.00070 0.05815 -0.12510 -0.06688 2.36246 D8 -1.86727 -0.00046 0.06602 -0.11466 -0.04863 -1.91590 D9 2.78452 0.00046 -0.11197 -0.07463 -0.18659 2.59793 D10 0.66659 0.00050 -0.11182 -0.07231 -0.18412 0.48247 D11 -1.38920 0.00027 -0.11010 -0.07138 -0.18150 -1.57069 D12 -2.72535 -0.00036 0.03672 -0.10095 -0.06413 -2.78948 D13 1.41985 -0.00034 0.03840 -0.10346 -0.06497 1.35488 D14 -0.61431 -0.00056 0.03824 -0.10187 -0.06352 -0.67783 D15 1.39672 0.00020 0.04059 -0.06984 -0.02937 1.36735 D16 -0.74127 0.00022 0.04227 -0.07236 -0.03021 -0.77148 D17 -2.77543 0.00000 0.04211 -0.07076 -0.02876 -2.80419 D18 -0.63608 -0.00015 0.03576 -0.07571 -0.03993 -0.67601 D19 -2.77407 -0.00013 0.03744 -0.07822 -0.04077 -2.81484 D20 1.47496 -0.00034 0.03729 -0.07663 -0.03932 1.43564 D21 -3.11358 -0.00020 0.00886 -0.03079 -0.02192 -3.13550 D22 -0.99893 -0.00003 0.00605 -0.02878 -0.02272 -1.02165 D23 1.04654 -0.00007 0.00548 -0.03476 -0.02927 1.01727 D24 -1.02911 -0.00010 0.00831 -0.03147 -0.02316 -1.05227 D25 1.08554 0.00007 0.00550 -0.02946 -0.02396 1.06158 D26 3.13101 0.00003 0.00493 -0.03544 -0.03051 3.10050 D27 1.08706 -0.00022 0.01030 -0.03230 -0.02201 1.06506 D28 -3.08147 -0.00005 0.00749 -0.03029 -0.02281 -3.10428 D29 -1.03600 -0.00009 0.00692 -0.03627 -0.02935 -1.06535 D30 -2.99659 0.00018 -0.01262 0.02103 0.00841 -2.98818 D31 0.15681 0.00024 -0.01430 0.02826 0.01396 0.17077 D32 -0.82412 0.00006 -0.01328 0.01900 0.00572 -0.81841 D33 2.32927 0.00013 -0.01496 0.02623 0.01127 2.34054 D34 1.16306 0.00003 -0.01385 0.01572 0.00187 1.16493 D35 -1.96673 0.00009 -0.01553 0.02295 0.00743 -1.95930 D36 3.09507 -0.00048 -0.00970 -0.02562 -0.03557 3.05949 D37 -1.04271 0.00072 0.00486 0.00463 0.00976 -1.03295 D38 1.03767 0.00040 0.00193 -0.00239 -0.00048 1.03719 D39 0.98312 -0.00085 -0.00675 -0.02990 -0.03691 0.94621 D40 3.12853 0.00035 0.00781 0.00034 0.00843 3.13695 D41 -1.07428 0.00004 0.00488 -0.00668 -0.00181 -1.07609 D42 -1.05481 -0.00112 -0.00830 -0.02899 -0.03754 -1.09235 D43 1.09061 0.00008 0.00627 0.00125 0.00779 1.09839 D44 -3.11220 -0.00023 0.00334 -0.00577 -0.00245 -3.11465 D45 -3.11809 0.00001 -0.00297 0.00345 0.00049 -3.11761 D46 0.01222 -0.00006 -0.00136 -0.00347 -0.00483 0.00739 D47 -1.45201 0.00187 0.14890 -0.09672 0.05236 -1.39965 D48 1.71256 -0.00041 0.14899 -0.07713 0.07220 1.78476 D49 2.70163 0.00135 0.13434 -0.13452 -0.00030 2.70133 D50 -0.41698 -0.00093 0.13443 -0.11493 0.01953 -0.39745 D51 0.61922 0.00081 0.14098 -0.10479 0.03587 0.65509 D52 -2.49940 -0.00147 0.14107 -0.08520 0.05571 -2.44369 D53 2.95238 0.00015 -0.03067 -0.01016 -0.04080 2.91158 D54 -1.31744 -0.00080 -0.03834 -0.01240 -0.05073 -1.36817 D55 -1.21611 0.00043 -0.01513 0.03806 0.02293 -1.19318 D56 0.79726 -0.00052 -0.02280 0.03582 0.01300 0.81026 D57 0.86255 0.00081 -0.02647 -0.00468 -0.03114 0.83141 D58 2.87591 -0.00014 -0.03414 -0.00691 -0.04107 2.83485 D59 -3.13866 -0.00169 0.00740 0.04828 0.05543 -3.08323 D60 -0.01998 0.00066 0.00746 0.02931 0.03701 0.01703 Item Value Threshold Converged? Maximum Force 0.004519 0.002500 NO RMS Force 0.000912 0.001667 YES Maximum Displacement 0.671301 0.010000 NO RMS Displacement 0.159037 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.346848 0.000000 3 C 1.519655 2.355536 0.000000 4 O 1.212577 2.263245 2.431613 0.000000 5 C 2.390400 1.449058 3.716899 2.712406 0.000000 6 C 2.518644 3.691116 1.522923 2.828806 4.903160 7 C 3.585158 2.389487 4.662760 4.082714 1.521085 8 C 3.843373 4.873913 2.527222 4.259162 6.188010 9 C 4.853721 3.775293 6.083053 5.084704 2.534872 10 O 4.877345 6.019189 3.711292 5.061334 7.264646 11 O 4.291138 5.094710 2.854955 4.919195 6.473363 12 C 6.074509 4.919011 7.145161 6.427507 3.892214 13 N 5.343354 4.288968 6.629375 5.496048 2.972928 14 O 6.359421 5.339816 7.370780 6.661062 4.434495 15 O 6.960986 5.719892 7.965324 7.394416 4.746844 16 H 2.138609 2.515350 1.094585 3.182521 3.928129 17 H 2.142602 2.685860 1.096277 3.063753 4.031763 18 H 2.488636 2.080004 3.955725 2.343173 1.093492 19 H 2.894426 2.079051 4.204917 3.093914 1.092397 20 H 2.936870 4.066785 2.181497 3.119510 5.198566 21 H 2.618637 3.933889 2.161248 2.479811 4.936120 22 H 3.658283 2.610268 4.573139 4.201498 2.146595 23 H 3.952786 2.617783 4.796281 4.669235 2.155332 24 H 4.925748 4.072875 6.257409 4.922980 2.761329 25 H 5.665367 6.741429 4.395055 5.927952 8.035690 26 H 6.173807 5.201863 7.522888 6.188980 3.818998 27 H 5.817918 4.645557 6.972528 6.133442 3.512619 28 H 7.255727 6.198539 8.196076 7.608740 5.349022 6 7 8 9 10 6 C 0.000000 7 C 6.021824 0.000000 8 C 1.514513 7.136784 0.000000 9 C 7.356546 1.534877 8.547023 0.000000 10 O 2.368384 8.327582 1.350637 9.689470 0.000000 11 O 2.435257 7.196490 1.212135 8.666092 2.247129 12 C 8.507261 2.531857 9.567518 1.539697 10.782702 13 N 7.834960 2.476312 9.132856 1.464805 10.202483 14 O 8.687270 3.116831 9.647404 2.396944 10.869564 15 O 9.376507 3.378986 10.420050 2.451040 11.654654 16 H 2.176344 4.772620 2.948669 6.234057 4.096047 17 H 2.159458 4.685014 2.630704 6.147418 3.949099 18 H 4.924873 2.179227 6.250126 2.810848 7.241308 19 H 5.282697 2.177926 6.651711 2.815520 7.641156 20 H 1.096174 6.442031 2.133844 7.723230 2.535070 21 H 1.096258 6.121163 2.130132 7.336461 2.675432 22 H 5.939131 1.095758 6.907860 2.159410 8.144053 23 H 6.245301 1.097531 7.277995 2.166247 8.506911 24 H 7.402664 2.153982 8.623188 1.096023 9.706882 25 H 3.201252 9.007981 1.874967 10.407972 0.977338 26 H 8.670311 3.354053 10.000107 2.051150 11.036762 27 H 8.255386 2.822339 9.498116 2.040290 10.605650 28 H 9.545029 3.960899 10.445838 3.234123 11.693882 11 12 13 14 15 11 O 0.000000 12 C 9.524534 0.000000 13 N 9.372851 2.493123 0.000000 14 O 9.529439 1.355879 3.638144 0.000000 15 O 10.339392 1.210076 2.858556 2.252859 0.000000 16 H 3.142230 7.248877 6.644985 7.624551 7.932169 17 H 2.520232 7.028940 6.903349 7.089640 7.873139 18 H 6.626817 4.206976 3.354886 4.523819 5.211118 19 H 7.047236 4.258895 2.674643 5.043391 4.937689 20 H 3.178814 8.965146 8.007259 9.281289 9.776802 21 H 3.072137 8.532924 7.862561 8.615648 9.493119 22 H 6.840000 2.715116 3.412824 2.813767 3.688619 23 H 7.251253 2.789677 2.752553 3.582351 3.286183 24 H 8.808252 2.118468 2.080621 2.459688 3.183355 25 H 2.274816 11.426992 10.983605 11.460378 12.287860 26 H 10.275599 2.770386 1.019256 3.819008 3.033947 27 H 9.668511 2.593176 1.019877 3.909250 2.538484 28 H 10.254502 1.885596 4.330760 0.978424 2.291238 16 17 18 19 20 16 H 0.000000 17 H 1.747907 0.000000 18 H 4.424151 4.249454 0.000000 19 H 4.244110 4.727481 1.768442 0.000000 20 H 2.452437 3.064996 5.274163 5.357666 0.000000 21 H 3.060916 2.648089 4.713520 5.370922 1.740790 22 H 4.818507 4.349693 2.512373 3.070413 6.530200 23 H 4.660784 4.821108 3.078573 2.522268 6.605702 24 H 6.583857 6.312267 2.589688 3.147356 7.809800 25 H 4.716596 4.451883 8.039973 8.463515 3.450305 26 H 7.595904 7.799590 3.994675 3.508988 8.832356 27 H 6.838169 7.230049 4.113395 3.153154 8.398540 28 H 8.404909 7.856416 5.492083 5.927158 10.159232 21 22 23 24 25 21 H 0.000000 22 H 5.991203 0.000000 23 H 6.526794 1.761804 0.000000 24 H 7.219649 2.486247 3.062875 0.000000 25 H 3.534920 8.751768 9.146972 10.445346 0.000000 26 H 8.616438 4.178304 3.720540 2.297368 11.837554 27 H 8.404212 3.770596 2.696165 2.913294 11.356967 28 H 9.506631 3.638554 4.258290 3.378352 12.248457 26 27 28 26 H 0.000000 27 H 1.618685 0.000000 28 H 4.428161 4.444833 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347643 -0.640921 0.135758 2 8 0 0.209899 -0.278785 -0.487455 3 6 0 2.530069 0.124424 -0.434737 4 8 0 1.403078 -1.444383 1.042245 5 6 0 -1.025916 -0.875789 -0.022572 6 6 0 3.856815 -0.436335 0.059822 7 6 0 -2.128816 0.147610 -0.246102 8 6 0 4.994306 0.554473 -0.074949 9 6 0 -3.497700 -0.368164 0.218634 10 8 0 6.185639 -0.024862 0.188329 11 8 0 4.891097 1.727823 -0.361079 12 6 0 -4.570226 0.728846 0.088533 13 7 0 -3.872618 -1.593428 -0.491167 14 8 0 -4.520742 1.600464 1.125954 15 8 0 -5.398103 0.805431 -0.790693 16 1 0 2.468381 0.101825 -1.527349 17 1 0 2.440127 1.179691 -0.151635 18 1 0 -0.919721 -1.136169 1.034145 19 1 0 -1.207250 -1.797153 -0.580728 20 1 0 4.131115 -1.356947 -0.468223 21 1 0 3.775143 -0.724948 1.114247 22 1 0 -1.884393 1.064826 0.301309 23 1 0 -2.176820 0.414278 -1.309662 24 1 0 -3.441410 -0.603851 1.287535 25 1 0 6.856656 0.680446 0.101921 26 1 0 -4.663917 -2.037546 -0.026960 27 1 0 -4.213206 -1.349255 -1.420967 28 1 0 -5.260367 2.228439 0.999796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7272748 0.1519808 0.1455842 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 963.4400101276 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.808416984 A.U. after 14 cycles Convg = 0.9838D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003704459 RMS 0.001038717 Step number 41 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.22D+00 RLast= 4.28D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.81175 0.00001 0.00104 0.00148 0.00242 Eigenvalues --- 0.00354 0.00584 0.00763 0.01371 0.03417 Eigenvalues --- 0.03763 0.03885 0.03985 0.04051 0.04361 Eigenvalues --- 0.04471 0.04758 0.04973 0.05070 0.05202 Eigenvalues --- 0.05311 0.05454 0.05475 0.05708 0.06296 Eigenvalues --- 0.07986 0.08638 0.09420 0.09755 0.11736 Eigenvalues --- 0.12352 0.12915 0.13592 0.13739 0.15933 Eigenvalues --- 0.16121 0.16204 0.16307 0.18113 0.19713 Eigenvalues --- 0.20805 0.21289 0.22162 0.22639 0.23203 Eigenvalues --- 0.24758 0.25234 0.25376 0.26886 0.27418 Eigenvalues --- 0.28020 0.28145 0.29473 0.32861 0.34006 Eigenvalues --- 0.34287 0.34360 0.34386 0.34465 0.34487 Eigenvalues --- 0.34533 0.34579 0.35349 0.36004 0.37854 Eigenvalues --- 0.38310 0.43750 0.44006 0.47413 0.54679 Eigenvalues --- 0.66000 0.76078 0.78098 0.88973 0.92883 Eigenvalues --- 0.93843 1.00922 1.651691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.811749 Eigenvector: 1 R1 -0.04042 R2 -0.05143 R3 0.01445 R4 0.00954 R5 -0.08023 R6 -0.00301 R7 0.05139 R8 0.00170 R9 0.00434 R10 -0.03264 R11 -0.02180 R12 -0.00629 R13 0.01974 R14 0.02663 R15 -0.01301 R16 0.01383 R17 0.00926 R18 -0.03437 R19 0.00344 R20 -0.10867 R21 0.04600 R22 -0.08425 R23 0.05581 R24 -0.06163 R25 -0.02343 R26 -0.00307 R27 -0.11529 A1 -0.09417 A2 0.08476 A3 0.00185 A4 0.21840 A5 0.13356 A6 -0.00842 A7 -0.11909 A8 0.16137 A9 -0.07661 A10 -0.10935 A11 0.02827 A12 0.03488 A13 -0.09494 A14 0.00649 A15 -0.01053 A16 0.03314 A17 0.00704 A18 -0.01723 A19 -0.01998 A20 0.00075 A21 0.02321 A22 0.00764 A23 -0.02006 A24 0.00362 A25 -0.01171 A26 0.00940 A27 0.03856 A28 -0.01988 A29 0.00968 A30 -0.01235 A31 0.00399 A32 -0.05074 A33 -0.00114 A34 0.05179 A35 0.05989 A36 0.00241 A37 -0.06192 A38 0.02906 A39 -0.15456 A40 0.15261 A41 0.00183 A42 -0.03329 A43 -0.02751 A44 -0.01058 A45 0.02025 D1 0.44169 D2 0.12897 D3 -0.36005 D4 -0.07220 D5 -0.26939 D6 -0.04448 D7 0.24337 D8 0.04618 D9 -0.11334 D10 -0.15758 D11 -0.16322 D12 0.15376 D13 0.16047 D14 0.17408 D15 -0.04534 D16 -0.03862 D17 -0.02502 D18 0.03942 D19 0.04614 D20 0.05974 D21 -0.05297 D22 -0.05170 D23 -0.08027 D24 0.01138 D25 0.01264 D26 -0.01592 D27 0.05131 D28 0.05258 D29 0.02401 D30 0.00948 D31 -0.07675 D32 -0.00725 D33 -0.09348 D34 0.01394 D35 -0.07228 D36 -0.01575 D37 0.02362 D38 -0.02061 D39 -0.01367 D40 0.02570 D41 -0.01853 D42 -0.01712 D43 0.02225 D44 -0.02198 D45 -0.03919 D46 0.04308 D47 -0.07029 D48 -0.06622 D49 -0.07500 D50 -0.07093 D51 -0.03362 D52 -0.02955 D53 0.07801 D54 0.03161 D55 0.05557 D56 0.00917 D57 0.05407 D58 0.00767 D59 -0.03299 D60 -0.03244 Cosine: 0.702 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07237619 RMS(Int)= 0.00265638 Iteration 2 RMS(Cart)= 0.00384512 RMS(Int)= 0.00005896 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00005885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005885 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54517 0.00245 0.00000 0.00112 0.00112 2.54629 R2 2.87173 -0.00094 0.00000 -0.00086 -0.00086 2.87087 R3 2.29144 0.00085 0.00000 0.00016 0.00016 2.29160 R4 2.73832 -0.00105 0.00000 -0.00035 -0.00035 2.73798 R5 2.87791 0.00245 0.00000 0.00415 0.00415 2.88206 R6 2.06847 0.00037 0.00000 -0.00022 -0.00022 2.06824 R7 2.07166 -0.00002 0.00000 0.00133 0.00133 2.07299 R8 2.87443 0.00086 0.00000 0.00067 0.00067 2.87511 R9 2.06640 -0.00009 0.00000 -0.00001 -0.00001 2.06639 R10 2.06433 -0.00017 0.00000 -0.00036 -0.00036 2.06397 R11 2.86201 -0.00131 0.00000 -0.00177 -0.00177 2.86025 R12 2.07147 -0.00029 0.00000 0.00041 0.00041 2.07188 R13 2.07163 0.00029 0.00000 -0.00007 -0.00007 2.07156 R14 2.90050 0.00202 0.00000 0.00692 0.00692 2.90742 R15 2.07068 0.00030 0.00000 0.00128 0.00128 2.07197 R16 2.07403 0.00027 0.00000 -0.00007 -0.00007 2.07396 R17 2.55233 0.00370 0.00000 0.00193 0.00193 2.55426 R18 2.29060 0.00058 0.00000 -0.00031 -0.00031 2.29029 R19 2.90961 -0.00335 0.00000 -0.00608 -0.00608 2.90352 R20 2.76808 -0.00311 0.00000 -0.00266 -0.00266 2.76542 R21 2.07118 0.00048 0.00000 -0.00170 -0.00170 2.06949 R22 1.84690 -0.00139 0.00000 -0.00214 -0.00214 1.84476 R23 2.56224 -0.00049 0.00000 -0.00758 -0.00758 2.55466 R24 2.28671 0.00118 0.00000 0.00284 0.00284 2.28955 R25 1.92611 -0.00060 0.00000 0.00031 0.00031 1.92643 R26 1.92729 0.00057 0.00000 0.00115 0.00115 1.92844 R27 1.84895 -0.00185 0.00000 -0.00125 -0.00125 1.84770 A1 1.92641 0.00017 0.00000 0.00185 0.00183 1.92823 A2 2.16844 0.00057 0.00000 -0.00319 -0.00322 2.16522 A3 2.18803 -0.00073 0.00000 0.00102 0.00099 2.18903 A4 2.05015 -0.00048 0.00000 -0.00354 -0.00354 2.04662 A5 1.95035 0.00161 0.00000 0.01055 0.01044 1.96079 A6 1.89704 -0.00057 0.00000 0.00633 0.00613 1.90317 A7 1.90076 -0.00111 0.00000 -0.01435 -0.01432 1.88644 A8 1.94513 0.00003 0.00000 0.01091 0.01077 1.95591 A9 1.91990 0.00004 0.00000 -0.00870 -0.00866 1.91124 A10 1.84733 -0.00013 0.00000 -0.00609 -0.00604 1.84129 A11 1.86924 0.00062 0.00000 -0.00110 -0.00110 1.86814 A12 1.90213 -0.00005 0.00000 0.00143 0.00142 1.90356 A13 1.90195 -0.00038 0.00000 -0.00227 -0.00229 1.89967 A14 1.95264 0.00024 0.00000 0.00342 0.00342 1.95606 A15 1.95198 -0.00098 0.00000 -0.00409 -0.00410 1.94789 A16 1.88499 0.00055 0.00000 0.00255 0.00256 1.88755 A17 1.96549 -0.00036 0.00000 0.00096 0.00096 1.96645 A18 1.95067 0.00018 0.00000 0.00221 0.00221 1.95288 A19 1.92238 0.00014 0.00000 -0.00449 -0.00449 1.91789 A20 1.89508 0.00002 0.00000 -0.00326 -0.00326 1.89182 A21 1.88997 0.00000 0.00000 0.00223 0.00223 1.89220 A22 1.83472 0.00004 0.00000 0.00247 0.00247 1.83719 A23 1.95635 -0.00104 0.00000 -0.00027 -0.00027 1.95608 A24 1.90501 0.00036 0.00000 -0.00158 -0.00158 1.90344 A25 1.91515 0.00023 0.00000 0.00274 0.00273 1.91789 A26 1.90600 0.00046 0.00000 0.00143 0.00143 1.90743 A27 1.91352 0.00009 0.00000 -0.00568 -0.00568 1.90783 A28 1.86553 -0.00005 0.00000 0.00357 0.00357 1.86910 A29 1.94391 0.00005 0.00000 0.00074 0.00073 1.94464 A30 2.20227 -0.00058 0.00000 -0.00010 -0.00010 2.20217 A31 2.13688 0.00053 0.00000 -0.00058 -0.00059 2.13629 A32 1.93504 -0.00249 0.00000 -0.02144 -0.02155 1.91349 A33 1.94189 -0.00036 0.00000 -0.00936 -0.00957 1.93232 A34 1.89837 0.00004 0.00000 0.00383 0.00399 1.90237 A35 1.95707 0.00135 0.00000 -0.00165 -0.00202 1.95505 A36 1.84564 0.00129 0.00000 0.02301 0.02304 1.86868 A37 1.88163 0.00031 0.00000 0.00847 0.00843 1.89006 A38 1.85336 -0.00029 0.00000 0.00059 0.00059 1.85395 A39 1.94759 0.00151 0.00000 0.02002 0.01997 1.96756 A40 2.19328 -0.00309 0.00000 -0.02443 -0.02448 2.16880 A41 2.14149 0.00167 0.00000 0.00509 0.00505 2.14654 A42 1.92036 -0.00156 0.00000 0.00217 0.00218 1.92254 A43 1.90391 -0.00197 0.00000 -0.01035 -0.01035 1.89356 A44 1.83410 0.00137 0.00000 0.00479 0.00479 1.83889 A45 1.86121 -0.00045 0.00000 0.00052 0.00052 1.86173 D1 -3.09676 -0.00029 0.00000 0.03927 0.03925 -3.05750 D2 0.01939 0.00027 0.00000 0.02608 0.02610 0.04549 D3 -2.95874 0.00026 0.00000 0.02433 0.02429 -2.93445 D4 -0.80492 0.00097 0.00000 0.04965 0.04967 -0.75525 D5 1.19991 -0.00008 0.00000 0.03819 0.03819 1.23810 D6 0.20864 -0.00033 0.00000 0.03777 0.03775 0.24639 D7 2.36246 0.00038 0.00000 0.06309 0.06313 2.42558 D8 -1.91590 -0.00067 0.00000 0.05163 0.05164 -1.86426 D9 2.59793 0.00094 0.00000 0.03639 0.03639 2.63432 D10 0.48247 0.00032 0.00000 0.03213 0.03213 0.51460 D11 -1.57069 -0.00009 0.00000 0.02954 0.02955 -1.54115 D12 -2.78948 0.00009 0.00000 0.04227 0.04232 -2.74715 D13 1.35488 0.00019 0.00000 0.04418 0.04422 1.39910 D14 -0.67783 -0.00005 0.00000 0.04261 0.04265 -0.63518 D15 1.36735 -0.00034 0.00000 0.01884 0.01878 1.38614 D16 -0.77148 -0.00024 0.00000 0.02074 0.02069 -0.75079 D17 -2.80419 -0.00048 0.00000 0.01917 0.01911 -2.78507 D18 -0.67601 -0.00022 0.00000 0.02517 0.02518 -0.65083 D19 -2.81484 -0.00012 0.00000 0.02707 0.02708 -2.78776 D20 1.43564 -0.00036 0.00000 0.02550 0.02551 1.46115 D21 -3.13550 -0.00062 0.00000 0.00342 0.00342 -3.13208 D22 -1.02165 -0.00048 0.00000 0.00396 0.00397 -1.01768 D23 1.01727 -0.00020 0.00000 0.00892 0.00893 1.02620 D24 -1.05227 -0.00016 0.00000 0.00645 0.00645 -1.04582 D25 1.06158 -0.00001 0.00000 0.00699 0.00699 1.06857 D26 3.10050 0.00026 0.00000 0.01195 0.01195 3.11246 D27 1.06506 0.00002 0.00000 0.00926 0.00925 1.07431 D28 -3.10428 0.00016 0.00000 0.00981 0.00980 -3.09448 D29 -1.06535 0.00044 0.00000 0.01476 0.01476 -1.05059 D30 -2.98818 0.00015 0.00000 -0.01135 -0.01135 -2.99953 D31 0.17077 0.00001 0.00000 -0.01512 -0.01512 0.15565 D32 -0.81841 0.00015 0.00000 -0.01023 -0.01023 -0.82864 D33 2.34054 0.00001 0.00000 -0.01401 -0.01401 2.32653 D34 1.16493 0.00021 0.00000 -0.00786 -0.00786 1.15708 D35 -1.95930 0.00007 0.00000 -0.01163 -0.01163 -1.97094 D36 3.05949 0.00021 0.00000 0.00906 0.00898 3.06847 D37 -1.03295 -0.00016 0.00000 -0.01616 -0.01607 -1.04902 D38 1.03719 0.00003 0.00000 -0.00895 -0.00896 1.02823 D39 0.94621 0.00012 0.00000 0.01025 0.01017 0.95638 D40 3.13695 -0.00025 0.00000 -0.01497 -0.01488 3.12207 D41 -1.07609 -0.00006 0.00000 -0.00777 -0.00778 -1.08387 D42 -1.09235 -0.00013 0.00000 0.00837 0.00829 -1.08406 D43 1.09839 -0.00050 0.00000 -0.01686 -0.01676 1.08163 D44 -3.11465 -0.00031 0.00000 -0.00965 -0.00966 -3.12430 D45 -3.11761 -0.00003 0.00000 -0.00151 -0.00151 -3.11912 D46 0.00739 0.00010 0.00000 0.00211 0.00211 0.00950 D47 -1.39965 0.00140 0.00000 0.07410 0.07414 -1.32551 D48 1.78476 -0.00114 0.00000 0.05623 0.05636 1.84112 D49 2.70133 0.00276 0.00000 0.10402 0.10398 2.80531 D50 -0.39745 0.00022 0.00000 0.08616 0.08620 -0.31125 D51 0.65509 0.00090 0.00000 0.08085 0.08071 0.73580 D52 -2.44369 -0.00164 0.00000 0.06298 0.06293 -2.38076 D53 2.91158 0.00116 0.00000 0.01643 0.01644 2.92802 D54 -1.36817 0.00084 0.00000 0.01755 0.01756 -1.35061 D55 -1.19318 -0.00138 0.00000 -0.02026 -0.02027 -1.21345 D56 0.81026 -0.00170 0.00000 -0.01914 -0.01915 0.79111 D57 0.83141 0.00112 0.00000 0.01193 0.01194 0.84335 D58 2.83485 0.00080 0.00000 0.01305 0.01306 2.84791 D59 -3.08323 -0.00264 0.00000 -0.03839 -0.03852 -3.12176 D60 0.01703 -0.00032 0.00000 -0.02200 -0.02186 -0.00483 Item Value Threshold Converged? Maximum Force 0.003704 0.002500 NO RMS Force 0.001039 0.001667 YES Maximum Displacement 0.357036 0.010000 NO RMS Displacement 0.072370 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347441 0.000000 3 C 1.519199 2.357110 0.000000 4 O 1.212663 2.261926 2.431884 0.000000 5 C 2.388176 1.448875 3.715138 2.705616 0.000000 6 C 2.528968 3.698025 1.525119 2.848350 4.911696 7 C 3.592489 2.388658 4.661156 4.095578 1.521440 8 C 3.842311 4.876187 2.529084 4.256247 6.182852 9 C 4.861320 3.777979 6.083168 5.095447 2.537977 10 O 4.883331 6.025676 3.715339 5.071185 7.268675 11 O 4.280422 5.091730 2.855059 4.898408 6.454105 12 C 6.068198 4.899279 7.122006 6.436465 3.879554 13 N 5.338119 4.286541 6.629222 5.482391 2.973838 14 O 6.334026 5.283583 7.298426 6.683664 4.409289 15 O 6.957702 5.710063 7.960239 7.392069 4.732671 16 H 2.142628 2.504774 1.094467 3.200242 3.929111 17 H 2.132136 2.693564 1.096982 3.037590 4.018415 18 H 2.493980 2.080867 3.948468 2.356883 1.093486 19 H 2.877593 2.077101 4.206949 3.054178 1.092206 20 H 2.971272 4.084124 2.185176 3.189073 5.236891 21 H 2.614123 3.933504 2.159891 2.472022 4.928818 22 H 3.674869 2.606318 4.563832 4.239100 2.146254 23 H 3.960893 2.623308 4.807716 4.673602 2.157606 24 H 4.937058 4.075672 6.253937 4.944519 2.763627 25 H 5.665909 6.744872 4.397873 5.927307 8.031942 26 H 6.176346 5.204894 7.527792 6.185809 3.825549 27 H 5.796308 4.627140 6.958468 6.103407 3.501336 28 H 7.218045 6.127972 8.106327 7.623994 5.314819 6 7 8 9 10 6 C 0.000000 7 C 6.034211 0.000000 8 C 1.513577 7.134488 0.000000 9 C 7.372424 1.538538 8.542870 0.000000 10 O 2.369003 8.333526 1.351659 9.696597 0.000000 11 O 2.434198 7.179479 1.211969 8.641461 2.247536 12 C 8.505083 2.513273 9.542303 1.536477 10.769686 13 N 7.839972 2.470090 9.130981 1.463397 10.207372 14 O 8.656821 3.067915 9.568204 2.407002 10.815217 15 O 9.381030 3.370579 10.418441 2.434089 11.657044 16 H 2.185851 4.742976 2.967775 6.218097 4.119543 17 H 2.155602 4.686833 2.616554 6.139593 3.936864 18 H 4.941828 2.181955 6.233620 2.813272 7.243417 19 H 5.281215 2.175188 6.651953 2.818471 7.644954 20 H 1.096392 6.465030 2.130785 7.762634 2.536424 21 H 1.096222 6.140713 2.130939 7.352383 2.674278 22 H 5.956904 1.096438 6.896996 2.164180 8.147110 23 H 6.257687 1.097494 7.294327 2.165264 8.522266 24 H 7.424213 2.159480 8.610890 1.095125 9.712629 25 H 3.200745 9.005848 1.875436 10.403665 0.976206 26 H 8.684363 3.353003 10.002116 2.051515 11.048614 27 H 8.240987 2.798932 9.485787 2.032311 10.595786 28 H 9.497953 3.904321 10.349020 3.239638 11.621603 11 12 13 14 15 11 O 0.000000 12 C 9.475822 0.000000 13 N 9.362231 2.487577 0.000000 14 O 9.399318 1.351866 3.658929 0.000000 15 O 10.331845 1.211579 2.813188 2.253660 0.000000 16 H 3.158157 7.187521 6.647678 7.491903 7.891225 17 H 2.502228 7.005923 6.900659 6.997070 7.887315 18 H 6.578491 4.202663 3.360151 4.528471 5.199337 19 H 7.046197 4.246870 2.676375 5.028144 4.913266 20 H 3.172652 8.974005 8.038174 9.268316 9.778956 21 H 3.076284 8.550385 7.847409 8.635232 9.508916 22 H 6.800502 2.698211 3.409609 2.746342 3.694004 23 H 7.271707 2.758695 2.732394 3.502228 3.271338 24 H 8.761891 2.132545 2.084909 2.526107 3.173122 25 H 2.275455 11.400958 10.983462 11.379060 12.286431 26 H 10.263234 2.775995 1.019420 3.878574 2.979638 27 H 9.656416 2.571236 1.020485 3.892534 2.482295 28 H 10.105831 1.881983 4.344526 0.977760 2.293368 16 17 18 19 20 16 H 0.000000 17 H 1.744376 0.000000 18 H 4.425975 4.203553 0.000000 19 H 4.272130 4.725198 1.769925 0.000000 20 H 2.460524 3.060825 5.343608 5.387886 0.000000 21 H 3.063235 2.650595 4.717075 5.330563 1.742581 22 H 4.759197 4.336908 2.517096 3.068133 6.555244 23 H 4.637918 4.862347 3.082038 2.516022 6.607968 24 H 6.568539 6.282762 2.592082 3.149425 7.870015 25 H 4.740513 4.436530 8.024673 8.466373 3.448925 26 H 7.605157 7.795081 4.008666 3.514368 8.879447 27 H 6.821977 7.226118 4.108454 3.146797 8.397668 28 H 8.243821 7.752106 5.492503 5.900942 10.122308 21 22 23 24 25 21 H 0.000000 22 H 6.039573 0.000000 23 H 6.543527 1.764651 0.000000 24 H 7.243834 2.497057 3.063992 0.000000 25 H 3.534300 8.740049 9.163771 10.432214 0.000000 26 H 8.610085 4.182561 3.702101 2.309133 11.841381 27 H 8.371526 3.747122 2.654022 2.912822 11.346940 28 H 9.518764 3.567422 4.161203 3.441194 12.148447 26 27 28 26 H 0.000000 27 H 1.622267 0.000000 28 H 4.485451 4.417095 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346793 -0.665209 0.120320 2 8 0 0.199527 -0.292312 -0.479953 3 6 0 2.519282 0.123506 -0.437501 4 8 0 1.411827 -1.486107 1.010515 5 6 0 -1.029737 -0.876728 0.016644 6 6 0 3.863694 -0.454236 -0.007667 7 6 0 -2.137355 0.136089 -0.232687 8 6 0 4.982453 0.563357 -0.069285 9 6 0 -3.503066 -0.365755 0.267400 10 8 0 6.186327 -0.013078 0.143764 11 8 0 4.857684 1.752627 -0.266618 12 6 0 -4.557032 0.737136 0.084240 13 7 0 -3.880797 -1.604223 -0.414544 14 8 0 -4.454441 1.716746 1.010188 15 8 0 -5.410710 0.728829 -0.775463 16 1 0 2.425540 0.180544 -1.526454 17 1 0 2.434300 1.157600 -0.081417 18 1 0 -0.912944 -1.104603 1.079726 19 1 0 -1.214458 -1.813447 -0.513780 20 1 0 4.149829 -1.320237 -0.616144 21 1 0 3.795890 -0.832606 1.018950 22 1 0 -1.886883 1.073522 0.277861 23 1 0 -2.203588 0.360498 -1.304949 24 1 0 -3.436058 -0.571197 1.340993 25 1 0 6.843861 0.707605 0.108513 26 1 0 -4.675127 -2.036204 0.056253 27 1 0 -4.215602 -1.369716 -1.349585 28 1 0 -5.171081 2.355204 0.823606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7173301 0.1529881 0.1457646 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 964.2468552878 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.808936689 A.U. after 13 cycles Convg = 0.4638D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002850300 RMS 0.000730378 Step number 42 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 2.72D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.81939 0.00004 0.00078 0.00137 0.00241 Eigenvalues --- 0.00354 0.00553 0.00769 0.01377 0.03427 Eigenvalues --- 0.03681 0.03849 0.03981 0.04043 0.04392 Eigenvalues --- 0.04467 0.04744 0.04883 0.05077 0.05228 Eigenvalues --- 0.05310 0.05435 0.05500 0.05652 0.06210 Eigenvalues --- 0.07689 0.08474 0.09324 0.09758 0.11711 Eigenvalues --- 0.12347 0.12978 0.13606 0.13719 0.15865 Eigenvalues --- 0.15998 0.16120 0.16298 0.17390 0.19473 Eigenvalues --- 0.20845 0.21286 0.22152 0.22671 0.23178 Eigenvalues --- 0.24670 0.25213 0.25362 0.26858 0.27376 Eigenvalues --- 0.28006 0.28158 0.29260 0.32709 0.34001 Eigenvalues --- 0.34286 0.34308 0.34391 0.34451 0.34485 Eigenvalues --- 0.34532 0.34577 0.34946 0.35808 0.37851 Eigenvalues --- 0.38318 0.43752 0.44006 0.46781 0.54641 Eigenvalues --- 0.66028 0.75008 0.77587 0.88388 0.92693 Eigenvalues --- 0.93700 1.00815 1.224861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.819391 Eigenvector: 1 R1 -0.04267 R2 -0.04967 R3 0.01350 R4 0.00989 R5 -0.08203 R6 -0.00343 R7 0.05141 R8 0.00049 R9 0.00452 R10 -0.03229 R11 -0.02017 R12 -0.00591 R13 0.01926 R14 0.02379 R15 -0.01308 R16 0.01371 R17 0.00545 R18 -0.03483 R19 0.00608 R20 -0.10453 R21 0.04469 R22 -0.08301 R23 0.05352 R24 -0.06198 R25 -0.02226 R26 -0.00301 R27 -0.11350 A1 -0.09481 A2 0.08120 A3 0.00214 A4 0.21784 A5 0.13753 A6 -0.01460 A7 -0.12012 A8 0.15828 A9 -0.07794 A10 -0.10889 A11 0.02676 A12 0.03497 A13 -0.09418 A14 0.00640 A15 -0.00945 A16 0.03237 A17 0.00754 A18 -0.01720 A19 -0.02039 A20 0.00058 A21 0.02322 A22 0.00767 A23 -0.01867 A24 0.00292 A25 -0.01166 A26 0.00885 A27 0.03815 A28 -0.01973 A29 0.01032 A30 -0.01198 A31 0.00270 A32 -0.04708 A33 -0.00034 A34 0.05243 A35 0.05752 A36 0.00095 A37 -0.06276 A38 0.02975 A39 -0.15366 A40 0.15212 A41 0.00135 A42 -0.03081 A43 -0.02521 A44 -0.01218 A45 0.02086 D1 0.44143 D2 0.12912 D3 -0.36121 D4 -0.07033 D5 -0.26896 D6 -0.04578 D7 0.24509 D8 0.04646 D9 -0.11380 D10 -0.15730 D11 -0.16231 D12 0.15612 D13 0.16267 D14 0.17645 D15 -0.04790 D16 -0.04135 D17 -0.02757 D18 0.04076 D19 0.04732 D20 0.06110 D21 -0.05200 D22 -0.05098 D23 -0.07979 D24 0.01171 D25 0.01274 D26 -0.01608 D27 0.05135 D28 0.05237 D29 0.02356 D30 0.00910 D31 -0.07661 D32 -0.00736 D33 -0.09307 D34 0.01375 D35 -0.07196 D36 -0.01617 D37 0.02383 D38 -0.02075 D39 -0.01373 D40 0.02627 D41 -0.01830 D42 -0.01680 D43 0.02320 D44 -0.02137 D45 -0.03892 D46 0.04289 D47 -0.07258 D48 -0.06422 D49 -0.07818 D50 -0.06982 D51 -0.03499 D52 -0.02663 D53 0.07669 D54 0.03145 D55 0.05646 D56 0.01122 D57 0.05175 D58 0.00652 D59 -0.02780 D60 -0.03350 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.93053 -0.39737 -1.57141 0.74305 -0.09652 DIIS coeff's: -0.29912 -0.09678 0.12374 0.66387 Cosine: 0.541 > 0.410 Length: 1.645 GDIIS step was calculated using 9 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.10727615 RMS(Int)= 0.00589091 Iteration 2 RMS(Cart)= 0.00820672 RMS(Int)= 0.00004833 Iteration 3 RMS(Cart)= 0.00004950 RMS(Int)= 0.00003587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54629 0.00181 0.00195 0.00035 0.00230 2.54859 R2 2.87087 -0.00127 -0.00139 -0.00044 -0.00183 2.86904 R3 2.29160 0.00088 -0.00006 0.00061 0.00055 2.29215 R4 2.73798 -0.00068 0.00003 -0.00151 -0.00148 2.73650 R5 2.88206 0.00083 0.00347 -0.00283 0.00064 2.88269 R6 2.06824 0.00022 0.00050 0.00009 0.00059 2.06883 R7 2.07299 0.00000 -0.00060 0.00039 -0.00021 2.07279 R8 2.87511 0.00059 0.00097 0.00066 0.00163 2.87673 R9 2.06639 -0.00011 0.00032 -0.00064 -0.00032 2.06607 R10 2.06397 -0.00001 -0.00029 0.00039 0.00010 2.06407 R11 2.86025 -0.00091 -0.00140 -0.00022 -0.00161 2.85863 R12 2.07188 -0.00030 -0.00033 -0.00040 -0.00073 2.07115 R13 2.07156 0.00035 0.00040 -0.00005 0.00035 2.07191 R14 2.90742 0.00162 0.00004 0.00178 0.00182 2.90923 R15 2.07197 -0.00031 0.00075 -0.00097 -0.00022 2.07175 R16 2.07396 0.00018 -0.00082 0.00031 -0.00051 2.07346 R17 2.55426 0.00285 0.00221 0.00023 0.00244 2.55670 R18 2.29029 0.00076 -0.00039 0.00056 0.00016 2.29045 R19 2.90352 -0.00142 -0.00468 -0.00115 -0.00583 2.89769 R20 2.76542 -0.00263 0.00288 -0.00102 0.00186 2.76728 R21 2.06949 0.00104 0.00018 0.00091 0.00110 2.07058 R22 1.84476 -0.00044 -0.00173 0.00115 -0.00058 1.84418 R23 2.55466 0.00078 0.00157 0.00016 0.00172 2.55638 R24 2.28955 0.00033 0.00068 -0.00006 0.00062 2.29018 R25 1.92643 -0.00083 -0.00069 0.00023 -0.00046 1.92596 R26 1.92844 -0.00020 0.00019 -0.00005 0.00013 1.92857 R27 1.84770 -0.00125 -0.00149 0.00075 -0.00074 1.84696 A1 1.92823 -0.00027 0.00090 -0.00175 -0.00081 1.92743 A2 2.16522 0.00125 -0.00012 0.00333 0.00325 2.16846 A3 2.18903 -0.00095 -0.00079 -0.00141 -0.00215 2.18688 A4 2.04662 -0.00027 -0.00337 0.00359 0.00022 2.04684 A5 1.96079 -0.00028 0.00052 -0.00153 -0.00109 1.95970 A6 1.90317 0.00009 -0.00048 0.00100 0.00043 1.90359 A7 1.88644 -0.00023 -0.00028 0.00109 0.00082 1.88725 A8 1.95591 -0.00015 -0.00035 -0.00113 -0.00158 1.95432 A9 1.91124 0.00068 0.00165 0.00195 0.00363 1.91487 A10 1.84129 -0.00010 -0.00096 -0.00128 -0.00218 1.83911 A11 1.86814 0.00040 0.00110 0.00206 0.00316 1.87129 A12 1.90356 -0.00005 0.00004 -0.00055 -0.00051 1.90305 A13 1.89967 -0.00004 -0.00230 -0.00098 -0.00328 1.89638 A14 1.95606 -0.00003 0.00096 0.00057 0.00153 1.95759 A15 1.94789 -0.00056 -0.00188 -0.00343 -0.00531 1.94258 A16 1.88755 0.00028 0.00195 0.00228 0.00424 1.89178 A17 1.96645 -0.00052 -0.00003 -0.00430 -0.00433 1.96212 A18 1.95288 0.00007 -0.00017 -0.00026 -0.00042 1.95246 A19 1.91789 0.00033 0.00061 0.00128 0.00189 1.91978 A20 1.89182 0.00024 -0.00038 0.00377 0.00340 1.89522 A21 1.89220 -0.00005 -0.00090 0.00062 -0.00028 1.89192 A22 1.83719 -0.00004 0.00089 -0.00083 0.00006 1.83725 A23 1.95608 -0.00093 -0.00168 -0.00138 -0.00306 1.95302 A24 1.90344 0.00058 0.00184 0.00208 0.00393 1.90737 A25 1.91789 -0.00013 -0.00063 -0.00050 -0.00114 1.91675 A26 1.90743 0.00031 0.00304 0.00070 0.00375 1.91117 A27 1.90783 0.00036 -0.00202 -0.00077 -0.00280 1.90503 A28 1.86910 -0.00015 -0.00048 -0.00006 -0.00054 1.86857 A29 1.94464 -0.00037 -0.00057 0.00032 -0.00025 1.94439 A30 2.20217 -0.00029 0.00018 -0.00114 -0.00096 2.20121 A31 2.13629 0.00067 0.00039 0.00084 0.00122 2.13751 A32 1.91349 -0.00088 -0.00168 0.00080 -0.00078 1.91271 A33 1.93232 -0.00020 -0.00410 -0.00002 -0.00413 1.92820 A34 1.90237 -0.00032 0.00377 -0.00266 0.00122 1.90358 A35 1.95505 0.00114 -0.00623 0.00391 -0.00244 1.95260 A36 1.86868 0.00017 0.00772 0.00061 0.00834 1.87701 A37 1.89006 0.00007 0.00123 -0.00286 -0.00173 1.88833 A38 1.85395 -0.00046 0.00007 -0.00170 -0.00163 1.85232 A39 1.96756 -0.00197 0.00330 -0.00104 0.00229 1.96985 A40 2.16880 0.00192 -0.00418 0.00241 -0.00175 2.16705 A41 2.14654 0.00010 0.00085 -0.00134 -0.00046 2.14607 A42 1.92254 -0.00176 -0.00279 0.00004 -0.00273 1.91981 A43 1.89356 -0.00052 -0.00194 -0.00100 -0.00293 1.89063 A44 1.83889 0.00049 0.00749 -0.00255 0.00497 1.84387 A45 1.86173 -0.00048 -0.00222 0.00140 -0.00082 1.86091 D1 -3.05750 -0.00101 -0.02412 -0.00173 -0.02575 -3.08326 D2 0.04549 -0.00011 -0.01945 0.00264 -0.01690 0.02859 D3 -2.93445 0.00086 0.00068 -0.02425 -0.02358 -2.95803 D4 -0.75525 0.00054 -0.00011 -0.02604 -0.02608 -0.78133 D5 1.23810 0.00035 -0.00155 -0.02647 -0.02799 1.21011 D6 0.24639 -0.00012 -0.00381 -0.02881 -0.03270 0.21369 D7 2.42558 -0.00044 -0.00460 -0.03061 -0.03519 2.39039 D8 -1.86426 -0.00063 -0.00603 -0.03103 -0.03710 -1.90136 D9 2.63432 0.00060 0.06257 -0.06087 0.00170 2.63602 D10 0.51460 0.00043 0.06073 -0.06245 -0.00172 0.51288 D11 -1.54115 0.00014 0.05967 -0.06432 -0.00465 -1.54580 D12 -2.74715 -0.00018 -0.03497 -0.05785 -0.09281 -2.83996 D13 1.39910 -0.00016 -0.03433 -0.05942 -0.09374 1.30536 D14 -0.63518 -0.00036 -0.03572 -0.05905 -0.09475 -0.72993 D15 1.38614 0.00002 -0.03417 -0.05716 -0.09136 1.29477 D16 -0.75079 0.00004 -0.03353 -0.05874 -0.09230 -0.84309 D17 -2.78507 -0.00016 -0.03492 -0.05836 -0.09331 -2.87838 D18 -0.65083 -0.00019 -0.03389 -0.05614 -0.09001 -0.74084 D19 -2.78776 -0.00018 -0.03325 -0.05771 -0.09095 -2.87870 D20 1.46115 -0.00038 -0.03463 -0.05734 -0.09196 1.36919 D21 -3.13208 -0.00032 -0.02507 -0.01657 -0.04163 3.10947 D22 -1.01768 -0.00014 -0.02106 -0.01516 -0.03622 -1.05390 D23 1.02620 -0.00006 -0.02092 -0.01431 -0.03522 0.99098 D24 -1.04582 -0.00015 -0.02373 -0.01560 -0.03933 -1.08515 D25 1.06857 0.00003 -0.01972 -0.01419 -0.03391 1.03466 D26 3.11246 0.00011 -0.01958 -0.01334 -0.03292 3.07953 D27 1.07431 -0.00021 -0.02187 -0.01470 -0.03658 1.03773 D28 -3.09448 -0.00003 -0.01786 -0.01330 -0.03116 -3.12564 D29 -1.05059 0.00005 -0.01772 -0.01244 -0.03017 -1.08076 D30 -2.99953 0.00018 0.01372 0.01278 0.02650 -2.97302 D31 0.15565 0.00015 0.01436 0.01120 0.02557 0.18121 D32 -0.82864 0.00009 0.01321 0.01225 0.02546 -0.80317 D33 2.32653 0.00006 0.01385 0.01068 0.02453 2.35106 D34 1.15708 0.00014 0.01360 0.01353 0.02713 1.18420 D35 -1.97094 0.00012 0.01424 0.01195 0.02619 -1.94475 D36 3.06847 -0.00020 -0.00666 -0.00735 -0.01405 3.05442 D37 -1.04902 0.00050 -0.01870 -0.00184 -0.02050 -1.06952 D38 1.02823 0.00027 -0.01735 -0.00701 -0.02436 1.00387 D39 0.95638 -0.00053 -0.00998 -0.00956 -0.01957 0.93680 D40 3.12207 0.00017 -0.02202 -0.00404 -0.02602 3.09605 D41 -1.08387 -0.00006 -0.02067 -0.00921 -0.02988 -1.11374 D42 -1.08406 -0.00073 -0.00998 -0.00944 -0.01946 -1.10352 D43 1.08163 -0.00004 -0.02203 -0.00392 -0.02591 1.05572 D44 -3.12430 -0.00026 -0.02067 -0.00910 -0.02977 3.12912 D45 -3.11912 -0.00000 0.00088 0.00054 0.00142 -3.11770 D46 0.00950 0.00001 0.00027 0.00203 0.00229 0.01179 D47 -1.32551 0.00140 -0.18382 0.03270 -0.15110 -1.47660 D48 1.84112 -0.00064 -0.18651 0.03174 -0.15471 1.68641 D49 2.80531 0.00149 -0.17305 0.02944 -0.14358 2.66173 D50 -0.31125 -0.00054 -0.17574 0.02848 -0.14719 -0.45844 D51 0.73580 0.00064 -0.17551 0.03031 -0.14530 0.59050 D52 -2.38076 -0.00139 -0.17820 0.02936 -0.14891 -2.52967 D53 2.92802 0.00040 0.01795 0.01192 0.02993 2.95795 D54 -1.35061 -0.00025 0.02438 0.00834 0.03276 -1.31785 D55 -1.21345 -0.00007 0.00856 0.01572 0.02424 -1.18921 D56 0.79111 -0.00072 0.01499 0.01214 0.02707 0.81818 D57 0.84335 0.00086 0.01499 0.01695 0.03195 0.87530 D58 2.84791 0.00021 0.02142 0.01337 0.03478 2.88269 D59 -3.12176 -0.00177 -0.00301 -0.00306 -0.00611 -3.12787 D60 -0.00483 0.00027 -0.00056 -0.00206 -0.00257 -0.00740 Item Value Threshold Converged? Maximum Force 0.002850 0.002500 NO RMS Force 0.000730 0.001667 YES Maximum Displacement 0.472840 0.010000 NO RMS Displacement 0.108200 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348657 0.000000 3 C 1.518231 2.356607 0.000000 4 O 1.212952 2.265209 2.429919 0.000000 5 C 2.388684 1.448092 3.714844 2.709973 0.000000 6 C 2.527523 3.699931 1.525456 2.840336 4.910851 7 C 3.596544 2.391521 4.670302 4.099379 1.522302 8 C 3.853949 4.876863 2.525002 4.282856 6.193696 9 C 4.869112 3.778814 6.095157 5.107675 2.536870 10 O 4.891098 6.025348 3.711705 5.090353 7.275103 11 O 4.300916 5.093170 2.849857 4.944999 6.475658 12 C 6.073358 4.900821 7.137942 6.439852 3.875472 13 N 5.337108 4.271703 6.611904 5.506054 2.979430 14 O 6.440113 5.398136 7.458161 6.745742 4.465139 15 O 6.888059 5.626924 7.871080 7.350542 4.683615 16 H 2.142327 2.513583 1.094780 3.191814 3.930182 17 H 2.131816 2.680445 1.096871 3.048359 4.017157 18 H 2.493149 2.079694 3.952628 2.356019 1.093316 19 H 2.877593 2.074093 4.196133 3.065993 1.092261 20 H 2.924953 4.062886 2.184878 3.096909 5.189273 21 H 2.647379 3.959441 2.161700 2.523506 4.964795 22 H 3.696229 2.630461 4.606573 4.246197 2.149807 23 H 3.948907 2.609703 4.790023 4.668912 2.157335 24 H 4.950301 4.081548 6.282842 4.953761 2.752049 25 H 5.678169 6.744024 4.392486 5.959289 8.043901 26 H 6.191212 5.200934 7.526586 6.229170 3.839119 27 H 5.764183 4.581838 6.900154 6.102492 3.489219 28 H 7.302437 6.217568 8.241255 7.670973 5.354596 6 7 8 9 10 6 C 0.000000 7 C 6.039655 0.000000 8 C 1.512723 7.154559 0.000000 9 C 7.381145 1.539501 8.576263 0.000000 10 O 2.369117 8.349585 1.352950 9.723547 0.000000 11 O 2.432906 7.212202 1.212055 8.695987 2.249511 12 C 8.514735 2.510848 9.579994 1.533392 10.801367 13 N 7.830641 2.468167 9.121599 1.464384 10.195126 14 O 8.790959 3.154182 9.773203 2.406918 11.002857 15 O 9.299015 3.301256 10.334109 2.430454 11.575051 16 H 2.185266 4.764003 2.919404 6.228024 4.076208 17 H 2.158467 4.689901 2.646434 6.159568 3.964122 18 H 4.938497 2.183668 6.267067 2.830216 7.268585 19 H 5.278008 2.172214 6.640835 2.795558 7.631318 20 H 1.096003 6.440186 2.132258 7.719484 2.529539 21 H 1.096409 6.160114 2.130124 7.389735 2.686149 22 H 5.985997 1.096323 6.961506 2.167694 8.204363 23 H 6.244022 1.097226 7.269382 2.163845 8.498677 24 H 7.443411 2.161650 8.679724 1.095705 9.770022 25 H 3.199686 9.028668 1.875229 10.443149 0.975897 26 H 8.692410 3.353030 10.017485 2.050340 11.060869 27 H 8.195166 2.778391 9.420585 2.031188 10.531121 28 H 9.611075 3.963448 10.529423 3.237945 11.787856 11 12 13 14 15 11 O 0.000000 12 C 9.537215 0.000000 13 N 9.356295 2.483752 0.000000 14 O 9.664502 1.352777 3.631769 0.000000 15 O 10.245666 1.211909 2.832572 2.254475 0.000000 16 H 3.088498 7.213273 6.609151 7.680785 7.798178 17 H 2.545657 7.024926 6.887875 7.183480 7.784558 18 H 6.638905 4.205296 3.402557 4.554373 5.182713 19 H 7.033888 4.229993 2.658549 5.048980 4.869212 20 H 3.179220 8.946035 7.972717 9.353411 9.674007 21 H 3.067052 8.568532 7.900714 8.737491 9.456546 22 H 6.892922 2.690877 3.410008 2.865768 3.605932 23 H 7.239514 2.763626 2.715128 3.623139 3.173049 24 H 8.870817 2.136548 2.084930 2.488086 3.207073 25 H 2.276402 11.446924 10.972213 11.603026 12.203124 26 H 10.286577 2.758937 1.019177 3.795679 3.026658 27 H 9.580416 2.575330 1.020556 3.892388 2.491210 28 H 10.342776 1.881936 4.320726 0.977367 2.293138 16 17 18 19 20 16 H 0.000000 17 H 1.743091 0.000000 18 H 4.428789 4.219499 0.000000 19 H 4.251318 4.712088 1.772544 0.000000 20 H 2.486518 3.071830 5.271221 5.334551 0.000000 21 H 3.073839 2.618449 4.748721 5.390262 1.742461 22 H 4.826792 4.377573 2.510149 3.068545 6.558524 23 H 4.635206 4.822635 3.081931 2.522239 6.587745 24 H 6.591360 6.337235 2.599640 3.102080 7.814945 25 H 4.682933 4.469711 8.066330 8.450336 3.444627 26 H 7.575607 7.804426 4.067251 3.499236 8.819366 27 H 6.743162 7.161350 4.131046 3.126400 8.313900 28 H 8.410446 7.907581 5.508612 5.914112 10.195623 21 22 23 24 25 21 H 0.000000 22 H 6.052418 0.000000 23 H 6.546445 1.763994 0.000000 24 H 7.289520 2.513762 3.064179 0.000000 25 H 3.541218 8.813176 9.134686 10.514705 0.000000 26 H 8.687926 4.186230 3.682957 2.316738 11.858451 27 H 8.389287 3.725477 2.613638 2.915041 11.273450 28 H 9.596998 3.645504 4.253950 3.419476 12.349634 26 27 28 26 H 0.000000 27 H 1.625200 0.000000 28 H 4.412579 4.416509 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347526 -0.640778 0.156390 2 8 0 0.204939 -0.239477 -0.437183 3 6 0 2.527453 0.154701 -0.372771 4 8 0 1.406870 -1.495087 1.015393 5 6 0 -1.027514 -0.851849 0.013406 6 6 0 3.864754 -0.429071 0.072033 7 6 0 -2.139485 0.166533 -0.195927 8 6 0 5.003647 0.554484 -0.082472 9 6 0 -3.515039 -0.393886 0.208849 10 8 0 6.201696 -0.042322 0.114945 11 8 0 4.898691 1.735069 -0.336012 12 6 0 -4.573430 0.709879 0.095698 13 7 0 -3.853739 -1.560496 -0.608905 14 8 0 -4.639926 1.489455 1.199258 15 8 0 -5.296158 0.863834 -0.864868 16 1 0 2.452621 0.223177 -1.462842 17 1 0 2.434583 1.185528 -0.009596 18 1 0 -0.921177 -1.136347 1.063689 19 1 0 -1.202690 -1.756736 -0.572704 20 1 0 4.114948 -1.342701 -0.479244 21 1 0 3.809962 -0.732594 1.124166 22 1 0 -1.922777 1.065450 0.393066 23 1 0 -2.170990 0.471762 -1.249372 24 1 0 -3.478307 -0.710055 1.257303 25 1 0 6.873132 0.659475 0.019921 26 1 0 -4.674064 -2.028422 -0.225717 27 1 0 -4.130911 -1.233574 -1.535097 28 1 0 -5.344512 2.146655 1.035268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7299237 0.1514755 0.1454389 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 963.3960085602 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.808966289 A.U. after 13 cycles Convg = 0.7507D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002174596 RMS 0.000579846 Step number 43 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.61D-01 RLast= 4.92D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.84878 0.00013 0.00060 0.00124 0.00240 Eigenvalues --- 0.00362 0.00517 0.00744 0.01288 0.03390 Eigenvalues --- 0.03482 0.03859 0.03952 0.04056 0.04237 Eigenvalues --- 0.04433 0.04662 0.04837 0.05063 0.05214 Eigenvalues --- 0.05292 0.05422 0.05474 0.05606 0.06099 Eigenvalues --- 0.07516 0.08351 0.09103 0.09733 0.11709 Eigenvalues --- 0.12259 0.12661 0.13580 0.13726 0.15322 Eigenvalues --- 0.15967 0.16273 0.16367 0.17449 0.19425 Eigenvalues --- 0.20794 0.21232 0.21659 0.22220 0.22825 Eigenvalues --- 0.23361 0.25247 0.25458 0.26911 0.27204 Eigenvalues --- 0.27879 0.28314 0.28790 0.33002 0.33702 Eigenvalues --- 0.34026 0.34303 0.34380 0.34432 0.34455 Eigenvalues --- 0.34508 0.34559 0.34709 0.35552 0.37817 Eigenvalues --- 0.38321 0.43751 0.43936 0.44713 0.54549 Eigenvalues --- 0.65943 0.70000 0.77199 0.85617 0.91674 Eigenvalues --- 0.93361 0.97808 1.008501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.848780 Eigenvector: 1 R1 -0.05417 R2 -0.04193 R3 0.00520 R4 0.01042 R5 -0.09206 R6 -0.00595 R7 0.05050 R8 -0.00767 R9 0.00584 R10 -0.03045 R11 -0.00946 R12 -0.00255 R13 0.01642 R14 0.00676 R15 -0.00874 R16 0.01347 R17 -0.01874 R18 -0.03920 R19 0.02640 R20 -0.08826 R21 0.03239 R22 -0.07629 R23 0.03647 R24 -0.06677 R25 -0.01494 R26 -0.00206 R27 -0.10285 A1 -0.08840 A2 0.06464 A3 0.01462 A4 0.20896 A5 0.13434 A6 -0.01359 A7 -0.11322 A8 0.15929 A9 -0.08506 A10 -0.10653 A11 0.01331 A12 0.03951 A13 -0.08731 A14 0.00678 A15 -0.00116 A16 0.02580 A17 0.01340 A18 -0.01805 A19 -0.02368 A20 -0.00168 A21 0.02373 A22 0.00728 A23 -0.00637 A24 -0.00373 A25 -0.01092 A26 0.00341 A27 0.03501 A28 -0.01790 A29 0.01482 A30 -0.01117 A31 -0.00271 A32 -0.04693 A33 0.00176 A34 0.05779 A35 0.05518 A36 -0.00285 A37 -0.06416 A38 0.03390 A39 -0.14419 A40 0.14034 A41 0.00334 A42 -0.01030 A43 -0.01995 A44 -0.01854 A45 0.02887 D1 0.45494 D2 0.13116 D3 -0.37052 D4 -0.08044 D5 -0.27215 D6 -0.04358 D7 0.24650 D8 0.05479 D9 -0.11888 D10 -0.15777 D11 -0.16130 D12 0.15554 D13 0.16128 D14 0.17819 D15 -0.04698 D16 -0.04124 D17 -0.02433 D18 0.04223 D19 0.04798 D20 0.06489 D21 -0.04599 D22 -0.04842 D23 -0.07858 D24 0.01517 D25 0.01274 D26 -0.01742 D27 0.05246 D28 0.05003 D29 0.01987 D30 0.00782 D31 -0.07623 D32 -0.00732 D33 -0.09137 D34 0.01258 D35 -0.07147 D36 -0.01889 D37 0.01983 D38 -0.02205 D39 -0.01232 D40 0.02641 D41 -0.01548 D42 -0.01278 D43 0.02595 D44 -0.01594 D45 -0.03775 D46 0.04265 D47 -0.08294 D48 -0.05668 D49 -0.08967 D50 -0.06340 D51 -0.04136 D52 -0.01510 D53 0.07425 D54 0.03557 D55 0.05373 D56 0.01505 D57 0.04215 D58 0.00347 D59 -0.01181 D60 -0.03574 Cosine: 0.387 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.32695 1.76315 -0.82589 -1.28607 0.06012 DIIS coeff's: 0.23419 -0.13973 -0.12880 -0.00392 Cosine: 0.630 > 0.500 Length: 1.768 GDIIS step was calculated using 9 of the last 30 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.11227700 RMS(Int)= 0.00484899 Iteration 2 RMS(Cart)= 0.00673288 RMS(Int)= 0.00006880 Iteration 3 RMS(Cart)= 0.00002525 RMS(Int)= 0.00006806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006806 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54859 0.00092 0.00065 -0.00081 -0.00016 2.54844 R2 2.86904 -0.00089 0.00164 -0.00246 -0.00082 2.86822 R3 2.29215 0.00015 0.00031 0.00004 0.00035 2.29250 R4 2.73650 -0.00034 0.00164 -0.00120 0.00044 2.73694 R5 2.88269 0.00035 0.00272 -0.00331 -0.00059 2.88210 R6 2.06883 0.00013 -0.00045 0.00075 0.00030 2.06913 R7 2.07279 -0.00001 0.00007 -0.00013 -0.00006 2.07272 R8 2.87673 0.00014 0.00091 0.00050 0.00141 2.87815 R9 2.06607 -0.00008 -0.00136 -0.00009 -0.00144 2.06462 R10 2.06407 0.00004 0.00018 -0.00021 -0.00003 2.06404 R11 2.85863 -0.00044 -0.00027 -0.00050 -0.00078 2.85785 R12 2.07115 -0.00023 0.00003 -0.00022 -0.00019 2.07095 R13 2.07191 0.00020 -0.00022 0.00044 0.00021 2.07213 R14 2.90923 0.00105 0.00271 0.00103 0.00374 2.91298 R15 2.07175 0.00007 -0.00058 -0.00021 -0.00079 2.07096 R16 2.07346 0.00023 0.00027 0.00025 0.00052 2.07397 R17 2.55670 0.00203 0.00024 0.00058 0.00083 2.55753 R18 2.29045 0.00035 0.00009 -0.00004 0.00005 2.29050 R19 2.89769 -0.00071 0.00020 -0.00230 -0.00210 2.89559 R20 2.76728 -0.00217 -0.00330 -0.00022 -0.00351 2.76377 R21 2.07058 0.00033 0.00151 0.00005 0.00157 2.07215 R22 1.84418 -0.00006 -0.00063 0.00030 -0.00033 1.84384 R23 2.55638 0.00003 0.00147 -0.00001 0.00146 2.55784 R24 2.29018 0.00016 -0.00011 -0.00015 -0.00026 2.28992 R25 1.92596 -0.00051 -0.00032 0.00012 -0.00020 1.92577 R26 1.92857 -0.00011 0.00022 0.00000 0.00022 1.92879 R27 1.84696 -0.00076 -0.00060 -0.00024 -0.00084 1.84612 A1 1.92743 0.00009 -0.00153 -0.00017 -0.00171 1.92572 A2 2.16846 0.00027 0.00283 0.00280 0.00561 2.17408 A3 2.18688 -0.00035 -0.00133 -0.00246 -0.00381 2.18307 A4 2.04684 -0.00039 0.00704 0.00438 0.01141 2.05825 A5 1.95970 -0.00030 0.00123 -0.00145 -0.00033 1.95937 A6 1.90359 0.00011 0.00072 0.00045 0.00099 1.90459 A7 1.88725 -0.00003 -0.00202 0.00067 -0.00133 1.88593 A8 1.95432 -0.00021 0.00163 -0.00150 0.00000 1.95433 A9 1.91487 0.00050 -0.00187 0.00369 0.00187 1.91674 A10 1.83911 -0.00005 0.00043 -0.00179 -0.00132 1.83779 A11 1.87129 -0.00019 0.00390 0.00136 0.00525 1.87654 A12 1.90305 0.00018 0.00051 -0.00175 -0.00126 1.90179 A13 1.89638 0.00032 -0.00876 0.00229 -0.00647 1.88991 A14 1.95759 -0.00007 0.00238 -0.00161 0.00076 1.95835 A15 1.94258 -0.00029 -0.00432 -0.00086 -0.00517 1.93741 A16 1.89178 0.00008 0.00588 0.00066 0.00655 1.89833 A17 1.96212 -0.00020 -0.00002 -0.00126 -0.00128 1.96084 A18 1.95246 -0.00005 0.00005 -0.00051 -0.00046 1.95200 A19 1.91978 0.00024 0.00016 0.00082 0.00098 1.92076 A20 1.89522 0.00019 -0.00148 0.00242 0.00094 1.89616 A21 1.89192 -0.00012 0.00032 -0.00057 -0.00024 1.89168 A22 1.83725 -0.00004 0.00103 -0.00086 0.00017 1.83742 A23 1.95302 -0.00047 -0.00308 0.00005 -0.00304 1.94998 A24 1.90737 0.00033 0.00108 0.00169 0.00277 1.91014 A25 1.91675 -0.00015 -0.00201 -0.00102 -0.00305 1.91370 A26 1.91117 0.00009 0.00194 -0.00020 0.00174 1.91292 A27 1.90503 0.00024 0.00030 -0.00070 -0.00044 1.90459 A28 1.86857 -0.00003 0.00204 0.00019 0.00224 1.87080 A29 1.94439 -0.00005 -0.00047 0.00071 0.00024 1.94464 A30 2.20121 -0.00014 -0.00026 0.00021 -0.00005 2.20115 A31 2.13751 0.00019 0.00074 -0.00091 -0.00018 2.13733 A32 1.91271 -0.00148 0.00066 -0.00182 -0.00134 1.91137 A33 1.92820 -0.00012 0.00093 -0.00084 -0.00020 1.92800 A34 1.90358 -0.00014 -0.00397 -0.00218 -0.00595 1.89763 A35 1.95260 0.00142 0.00281 0.00378 0.00612 1.95873 A36 1.87701 0.00021 -0.00225 0.00017 -0.00203 1.87499 A37 1.88833 0.00012 0.00224 0.00081 0.00303 1.89136 A38 1.85232 -0.00016 0.00062 -0.00049 0.00013 1.85245 A39 1.96985 -0.00197 -0.00033 -0.00227 -0.00269 1.96716 A40 2.16705 0.00175 -0.00055 0.00328 0.00264 2.16970 A41 2.14607 0.00026 0.00121 -0.00088 0.00025 2.14632 A42 1.91981 -0.00111 -0.00526 0.00032 -0.00496 1.91485 A43 1.89063 -0.00033 -0.00288 0.00014 -0.00276 1.88787 A44 1.84387 0.00019 -0.00266 -0.00379 -0.00649 1.83738 A45 1.86091 -0.00041 -0.00069 -0.00059 -0.00128 1.85963 D1 -3.08326 -0.00055 -0.00212 0.00087 -0.00128 -3.08454 D2 0.02859 0.00004 -0.00460 0.00689 0.00231 0.03090 D3 -2.95803 0.00067 0.02679 -0.02180 0.00495 -2.95308 D4 -0.78133 0.00026 0.02986 -0.02443 0.00545 -0.77587 D5 1.21011 0.00025 0.02967 -0.02596 0.00371 1.21382 D6 0.21369 0.00006 0.02916 -0.02801 0.00113 0.21482 D7 2.39039 -0.00034 0.03223 -0.03063 0.00164 2.39203 D8 -1.90136 -0.00036 0.03204 -0.03216 -0.00011 -1.90147 D9 2.63602 0.00039 -0.13991 -0.01475 -0.15466 2.48136 D10 0.51288 0.00049 -0.14537 -0.01261 -0.15799 0.35489 D11 -1.54580 0.00011 -0.14772 -0.01372 -0.16144 -1.70724 D12 -2.83996 -0.00015 -0.01181 -0.02388 -0.03566 -2.87562 D13 1.30536 -0.00021 -0.00989 -0.02574 -0.03560 1.26977 D14 -0.72993 -0.00028 -0.01131 -0.02488 -0.03614 -0.76607 D15 1.29477 0.00009 -0.01442 -0.02226 -0.03672 1.25805 D16 -0.84309 0.00003 -0.01250 -0.02412 -0.03666 -0.87975 D17 -2.87838 -0.00004 -0.01391 -0.02325 -0.03721 -2.91559 D18 -0.74084 -0.00004 -0.01481 -0.02147 -0.03627 -0.77711 D19 -2.87870 -0.00010 -0.01288 -0.02333 -0.03621 -2.91491 D20 1.36919 -0.00017 -0.01430 -0.02246 -0.03675 1.33244 D21 3.10947 -0.00006 -0.02502 0.00087 -0.02415 3.08532 D22 -1.05390 -0.00002 -0.02385 0.00180 -0.02205 -1.07595 D23 0.99098 0.00005 -0.02191 0.00243 -0.01949 0.97149 D24 -1.08515 -0.00001 -0.02052 -0.00135 -0.02185 -1.10700 D25 1.03466 0.00003 -0.01934 -0.00041 -0.01975 1.01491 D26 3.07953 0.00010 -0.01740 0.00021 -0.01719 3.06234 D27 1.03773 -0.00017 -0.01432 -0.00226 -0.01658 1.02116 D28 -3.12564 -0.00013 -0.01315 -0.00133 -0.01448 -3.14012 D29 -1.08076 -0.00006 -0.01121 -0.00070 -0.01192 -1.09268 D30 -2.97302 0.00008 -0.00293 -0.00305 -0.00597 -2.97900 D31 0.18121 0.00016 -0.00309 -0.00351 -0.00660 0.17461 D32 -0.80317 0.00001 -0.00396 -0.00280 -0.00677 -0.80994 D33 2.35106 0.00009 -0.00413 -0.00327 -0.00739 2.34367 D34 1.18420 -0.00001 -0.00334 -0.00287 -0.00621 1.17800 D35 -1.94475 0.00007 -0.00350 -0.00333 -0.00684 -1.95158 D36 3.05442 -0.00034 -0.02242 0.00854 -0.01399 3.04043 D37 -1.06952 0.00036 -0.01889 0.01149 -0.00729 -1.07682 D38 1.00387 0.00034 -0.01799 0.01064 -0.00736 0.99651 D39 0.93680 -0.00052 -0.02309 0.00651 -0.01668 0.92012 D40 3.09605 0.00018 -0.01956 0.00947 -0.00999 3.08606 D41 -1.11374 0.00017 -0.01866 0.00862 -0.01005 -1.12379 D42 -1.10352 -0.00067 -0.02682 0.00680 -0.02012 -1.12364 D43 1.05572 0.00003 -0.02329 0.00976 -0.01342 1.04230 D44 3.12912 0.00001 -0.02239 0.00890 -0.01349 3.11563 D45 -3.11770 0.00004 -0.00125 -0.00004 -0.00129 -3.11899 D46 0.01179 -0.00004 -0.00110 0.00042 -0.00068 0.01110 D47 -1.47660 0.00153 0.14925 0.02468 0.17401 -1.30259 D48 1.68641 -0.00044 0.13832 0.01835 0.15681 1.84322 D49 2.66173 0.00176 0.14659 0.02446 0.17101 2.83274 D50 -0.45844 -0.00020 0.13566 0.01813 0.15381 -0.30463 D51 0.59050 0.00066 0.14397 0.02116 0.16501 0.75551 D52 -2.52967 -0.00130 0.13304 0.01483 0.14781 -2.38186 D53 2.95795 0.00054 -0.00966 0.01140 0.00173 2.95968 D54 -1.31785 -0.00002 -0.01726 0.00713 -0.01012 -1.32797 D55 -1.18921 -0.00046 -0.00692 0.01109 0.00416 -1.18505 D56 0.81818 -0.00101 -0.01452 0.00683 -0.00769 0.81049 D57 0.87530 0.00071 -0.00681 0.01405 0.00724 0.88254 D58 2.88269 0.00015 -0.01441 0.00979 -0.00461 2.87808 D59 -3.12787 -0.00177 -0.00963 -0.00843 -0.01816 3.13716 D60 -0.00740 0.00019 0.00085 -0.00213 -0.00119 -0.00859 Item Value Threshold Converged? Maximum Force 0.002175 0.002500 YES RMS Force 0.000580 0.001667 YES Maximum Displacement 0.374216 0.010000 NO RMS Displacement 0.112227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348574 0.000000 3 C 1.517798 2.354781 0.000000 4 O 1.213136 2.268638 2.427324 0.000000 5 C 2.397073 1.448327 3.718111 2.729900 0.000000 6 C 2.526628 3.697716 1.525143 2.835448 4.917380 7 C 3.564616 2.396932 4.643293 4.052510 1.523049 8 C 3.857136 4.875202 2.523314 4.287509 6.201865 9 C 4.851683 3.782379 6.078563 5.082941 2.536523 10 O 4.892016 6.022849 3.711398 5.089716 7.282548 11 O 4.308336 5.093301 2.847006 4.958450 6.485898 12 C 6.030860 4.906265 7.101460 6.369282 3.873356 13 N 5.361738 4.264390 6.613313 5.572469 2.981232 14 O 6.254939 5.289516 7.268739 6.526299 4.383144 15 O 6.931394 5.710620 7.928625 7.360888 4.735948 16 H 2.142793 2.510286 1.094937 3.191162 3.928294 17 H 2.130429 2.678999 1.096837 3.045198 4.018526 18 H 2.471413 2.078418 3.947340 2.313937 1.092552 19 H 2.949676 2.069596 4.233099 3.203653 1.092243 20 H 2.906904 4.047632 2.184196 3.064268 5.177037 21 H 2.660836 3.969935 2.162220 2.540449 4.991023 22 H 3.623849 2.649511 4.561804 4.117640 2.152180 23 H 3.927364 2.604810 4.756345 4.651829 2.155971 24 H 4.917832 4.082235 6.264114 4.895500 2.742666 25 H 5.680954 6.741958 4.391467 5.963262 8.052420 26 H 6.215416 5.193957 7.530371 6.294730 3.838989 27 H 5.799087 4.579832 6.904311 6.184832 3.499275 28 H 7.126491 6.124878 8.058807 7.455321 5.285896 6 7 8 9 10 6 C 0.000000 7 C 6.003990 0.000000 8 C 1.512311 7.118066 0.000000 9 C 7.359429 1.541481 8.554972 0.000000 10 O 2.369315 8.312539 1.353387 9.701112 0.000000 11 O 2.432517 7.176972 1.212081 8.676839 2.249812 12 C 8.459729 2.510378 9.523810 1.532281 10.740529 13 N 7.859546 2.468139 9.128538 1.462524 10.220749 14 O 8.565586 3.051583 9.548652 2.404456 10.762872 15 O 9.343775 3.368959 10.372930 2.430997 11.616148 16 H 2.185112 4.778433 2.900521 6.237785 4.065995 17 H 2.159531 4.631323 2.659773 6.119922 3.974293 18 H 4.916277 2.184281 6.273063 2.839121 7.256470 19 H 5.350812 2.169166 6.690908 2.782239 7.698596 20 H 1.095901 6.417312 2.132515 7.700233 2.533024 21 H 1.096521 6.107181 2.129669 7.361868 2.683333 22 H 5.903408 1.095904 6.897753 2.170403 8.124167 23 H 6.218531 1.097500 7.220003 2.165464 8.464295 24 H 7.405455 2.159597 8.662143 1.096533 9.737497 25 H 3.199645 8.991129 1.875567 10.421022 0.975720 26 H 8.722785 3.351332 10.030673 2.045221 11.090835 27 H 8.236146 2.780982 9.424085 2.027709 10.564154 28 H 9.387592 3.881450 10.300817 3.235056 11.542915 11 12 13 14 15 11 O 0.000000 12 C 9.485361 0.000000 13 N 9.334546 2.486420 0.000000 14 O 9.457583 1.353549 3.662635 0.000000 15 O 10.278086 1.211774 2.813310 2.255197 0.000000 16 H 3.054486 7.234114 6.607275 7.558102 7.925386 17 H 2.567801 6.948647 6.851377 6.957204 7.787417 18 H 6.676298 4.204218 3.421634 4.495308 5.214647 19 H 7.056595 4.221031 2.647670 4.984752 4.905413 20 H 3.177732 8.912841 8.012581 9.149148 9.755509 21 H 3.068717 8.479234 7.955592 8.467843 9.457368 22 H 6.858146 2.684494 3.409844 2.717249 3.674198 23 H 7.162732 2.772727 2.709187 3.508558 3.283787 24 H 8.879420 2.134662 2.086152 2.536103 3.175800 25 H 2.276749 11.385673 10.984967 11.365544 12.239984 26 H 10.275755 2.756943 1.019073 3.876489 2.952901 27 H 9.535576 2.574468 1.020673 3.895567 2.492451 28 H 10.128076 1.881423 4.348186 0.976923 2.292759 16 17 18 19 20 16 H 0.000000 17 H 1.742310 0.000000 18 H 4.408980 4.253519 0.000000 19 H 4.252694 4.728288 1.776085 0.000000 20 H 2.497368 3.075236 5.193553 5.398084 0.000000 21 H 3.077425 2.605851 4.750501 5.511925 1.742582 22 H 4.852650 4.313676 2.506253 3.067666 6.486347 23 H 4.653005 4.720942 3.080392 2.520500 6.605200 24 H 6.589749 6.326401 2.600232 3.076708 7.751767 25 H 4.665605 4.483408 8.069385 8.505904 3.446910 26 H 7.571266 7.778106 4.085912 3.485037 8.852379 27 H 6.755093 7.101928 4.153259 3.132520 8.391284 28 H 8.306052 7.677530 5.456703 5.860100 10.003681 21 22 23 24 25 21 H 0.000000 22 H 5.920951 0.000000 23 H 6.502249 1.765335 0.000000 24 H 7.247915 2.516012 3.063174 0.000000 25 H 3.539347 8.743567 9.086947 10.494123 0.000000 26 H 8.748797 4.184351 3.677039 2.316291 11.878082 27 H 8.449034 3.723606 2.611871 2.914339 11.284207 28 H 9.318285 3.524887 4.160285 3.452484 12.103972 26 27 28 26 H 0.000000 27 H 1.621203 0.000000 28 H 4.482912 4.420520 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329340 -0.655073 0.182947 2 8 0 0.204422 -0.348926 -0.494907 3 6 0 2.513935 0.099120 -0.392934 4 8 0 1.376415 -1.404811 1.135510 5 6 0 -1.042586 -0.924269 -0.034904 6 6 0 3.843416 -0.404674 0.159091 7 6 0 -2.125384 0.133393 -0.203955 8 6 0 4.979518 0.556113 -0.111551 9 6 0 -3.515968 -0.406457 0.184634 10 8 0 6.176315 0.006990 0.201175 11 8 0 4.873803 1.684925 -0.540209 12 6 0 -4.539459 0.732797 0.135096 13 7 0 -3.890490 -1.524632 -0.680466 14 8 0 -4.425204 1.583781 1.181455 15 8 0 -5.369847 0.867650 -0.737065 16 1 0 2.477025 0.044485 -1.485885 17 1 0 2.389979 1.161958 -0.151972 18 1 0 -0.927644 -1.234761 1.006275 19 1 0 -1.258063 -1.805812 -0.642725 20 1 0 4.109333 -1.385830 -0.250322 21 1 0 3.767964 -0.554586 1.242693 22 1 0 -1.883472 1.005204 0.414454 23 1 0 -2.150092 0.472691 -1.247397 24 1 0 -3.476770 -0.768000 1.219107 25 1 0 6.845548 0.693127 0.018492 26 1 0 -4.722762 -1.981721 -0.310464 27 1 0 -4.171533 -1.146297 -1.585812 28 1 0 -5.110190 2.269404 1.058599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6950594 0.1529011 0.1470604 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 964.6185305376 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809218747 A.U. after 13 cycles Convg = 0.4915D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001869734 RMS 0.000452675 Step number 44 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.85391 0.00013 0.00059 0.00121 0.00236 Eigenvalues --- 0.00366 0.00496 0.00740 0.01250 0.03329 Eigenvalues --- 0.03524 0.03820 0.03958 0.04058 0.04257 Eigenvalues --- 0.04461 0.04743 0.04909 0.05018 0.05215 Eigenvalues --- 0.05306 0.05411 0.05483 0.05692 0.06091 Eigenvalues --- 0.07314 0.08361 0.09151 0.09724 0.11778 Eigenvalues --- 0.12221 0.12683 0.13582 0.13881 0.15191 Eigenvalues --- 0.15895 0.16261 0.16680 0.16951 0.19453 Eigenvalues --- 0.20849 0.21248 0.21793 0.22209 0.23084 Eigenvalues --- 0.23370 0.25281 0.25475 0.27113 0.27151 Eigenvalues --- 0.28001 0.28281 0.28928 0.33510 0.33915 Eigenvalues --- 0.34292 0.34331 0.34367 0.34444 0.34504 Eigenvalues --- 0.34550 0.34559 0.35395 0.35677 0.37836 Eigenvalues --- 0.38320 0.43749 0.43892 0.44770 0.54537 Eigenvalues --- 0.65899 0.68250 0.77163 0.84320 0.90921 Eigenvalues --- 0.93496 0.96404 1.010891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.853912 Eigenvector: 1 R1 -0.05140 R2 -0.04439 R3 0.00538 R4 0.00900 R5 -0.08984 R6 -0.00547 R7 0.05055 R8 -0.00669 R9 0.00570 R10 -0.03062 R11 -0.01114 R12 -0.00279 R13 0.01683 R14 0.00989 R15 -0.00796 R16 0.01389 R17 -0.01471 R18 -0.03905 R19 0.02198 R20 -0.09299 R21 0.03231 R22 -0.07752 R23 0.03500 R24 -0.06595 R25 -0.01542 R26 -0.00138 R27 -0.10474 A1 -0.08732 A2 0.06553 A3 0.01378 A4 0.20817 A5 0.13620 A6 -0.01427 A7 -0.11476 A8 0.15928 A9 -0.08478 A10 -0.10700 A11 0.01312 A12 0.03974 A13 -0.08718 A14 0.00678 A15 -0.00253 A16 0.02668 A17 0.01279 A18 -0.01790 A19 -0.02350 A20 -0.00148 A21 0.02386 A22 0.00727 A23 -0.00745 A24 -0.00317 A25 -0.01070 A26 0.00381 A27 0.03489 A28 -0.01774 A29 0.01512 A30 -0.01203 A31 -0.00218 A32 -0.05316 A33 0.00081 A34 0.05829 A35 0.05902 A36 -0.00042 A37 -0.06361 A38 0.03340 A39 -0.14196 A40 0.13561 A41 0.00627 A42 -0.01250 A43 -0.02418 A44 -0.01685 A45 0.02859 D1 0.45609 D2 0.13137 D3 -0.37029 D4 -0.07908 D5 -0.27237 D6 -0.04447 D7 0.24674 D8 0.05345 D9 -0.11764 D10 -0.15695 D11 -0.16167 D12 0.15541 D13 0.16122 D14 0.17797 D15 -0.04779 D16 -0.04198 D17 -0.02523 D18 0.04168 D19 0.04749 D20 0.06425 D21 -0.04681 D22 -0.04909 D23 -0.07864 D24 0.01483 D25 0.01256 D26 -0.01699 D27 0.05224 D28 0.04997 D29 0.02041 D30 0.00806 D31 -0.07619 D32 -0.00716 D33 -0.09141 D34 0.01293 D35 -0.07132 D36 -0.01880 D37 0.01976 D38 -0.02172 D39 -0.01247 D40 0.02608 D41 -0.01540 D42 -0.01341 D43 0.02514 D44 -0.01633 D45 -0.03775 D46 0.04282 D47 -0.08012 D48 -0.05926 D49 -0.08363 D50 -0.06277 D51 -0.03976 D52 -0.01890 D53 0.07716 D54 0.03759 D55 0.05073 D56 0.01115 D57 0.04455 D58 0.00498 D59 -0.01704 D60 -0.03721 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.45613 -0.63561 0.62811 -0.11103 -1.61435 DIIS coeff's: 0.82174 0.35555 0.02778 -0.21960 0.03055 DIIS coeff's: 0.26072 Cosine: 0.693 > 0.500 Length: 0.948 GDIIS step was calculated using 11 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03880782 RMS(Int)= 0.00058996 Iteration 2 RMS(Cart)= 0.00095612 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54844 0.00098 0.00074 0.00108 0.00182 2.55025 R2 2.86822 -0.00060 -0.00060 -0.00084 -0.00144 2.86679 R3 2.29250 -0.00009 0.00037 -0.00039 -0.00002 2.29248 R4 2.73694 -0.00050 0.00063 -0.00052 0.00011 2.73705 R5 2.88210 0.00043 0.00091 0.00014 0.00105 2.88315 R6 2.06913 0.00000 -0.00045 0.00013 -0.00032 2.06881 R7 2.07272 0.00002 0.00041 -0.00002 0.00039 2.07312 R8 2.87815 0.00011 0.00087 0.00029 0.00116 2.87930 R9 2.06462 0.00015 -0.00060 0.00082 0.00022 2.06484 R10 2.06404 0.00000 0.00006 -0.00052 -0.00046 2.06358 R11 2.85785 -0.00026 -0.00095 -0.00017 -0.00112 2.85674 R12 2.07095 -0.00019 -0.00029 -0.00010 -0.00038 2.07057 R13 2.07213 0.00007 0.00006 -0.00008 -0.00002 2.07210 R14 2.91298 0.00093 0.00210 0.00103 0.00313 2.91611 R15 2.07096 -0.00013 -0.00028 -0.00032 -0.00060 2.07036 R16 2.07397 0.00017 -0.00022 0.00048 0.00026 2.07424 R17 2.55753 0.00177 0.00217 0.00137 0.00354 2.56107 R18 2.29050 0.00026 0.00008 -0.00010 -0.00003 2.29047 R19 2.89559 -0.00008 -0.00236 -0.00000 -0.00236 2.89323 R20 2.76377 -0.00163 0.00023 -0.00238 -0.00215 2.76162 R21 2.07215 0.00026 0.00099 -0.00037 0.00062 2.07277 R22 1.84384 0.00007 -0.00058 0.00063 0.00006 1.84390 R23 2.55784 -0.00025 0.00204 -0.00007 0.00198 2.55981 R24 2.28992 -0.00010 0.00038 -0.00058 -0.00020 2.28972 R25 1.92577 -0.00030 -0.00041 0.00033 -0.00008 1.92569 R26 1.92879 -0.00018 0.00002 -0.00001 0.00000 1.92880 R27 1.84612 -0.00050 -0.00108 0.00054 -0.00054 1.84558 A1 1.92572 0.00029 0.00132 -0.00044 0.00087 1.92659 A2 2.17408 -0.00043 0.00113 -0.00092 0.00021 2.17429 A3 2.18307 0.00016 -0.00235 0.00136 -0.00099 2.18208 A4 2.05825 -0.00145 0.00208 -0.00335 -0.00127 2.05699 A5 1.95937 -0.00027 -0.00123 0.00034 -0.00090 1.95848 A6 1.90459 0.00008 0.00235 -0.00166 0.00065 1.90524 A7 1.88593 0.00010 -0.00121 0.00174 0.00055 1.88647 A8 1.95433 -0.00025 -0.00018 -0.00172 -0.00192 1.95240 A9 1.91674 0.00037 0.00027 0.00170 0.00199 1.91873 A10 1.83779 0.00000 0.00007 -0.00032 -0.00024 1.83754 A11 1.87654 0.00011 0.00188 0.00169 0.00357 1.88011 A12 1.90179 0.00012 -0.00046 0.00039 -0.00007 1.90173 A13 1.88991 -0.00001 -0.00204 -0.00286 -0.00490 1.88501 A14 1.95835 -0.00020 0.00020 -0.00091 -0.00071 1.95764 A15 1.93741 -0.00002 -0.00259 0.00173 -0.00086 1.93655 A16 1.89833 0.00001 0.00290 -0.00013 0.00277 1.90110 A17 1.96084 -0.00008 -0.00089 -0.00021 -0.00110 1.95974 A18 1.95200 -0.00012 -0.00076 -0.00124 -0.00200 1.95000 A19 1.92076 0.00023 0.00012 0.00190 0.00203 1.92279 A20 1.89616 0.00015 0.00060 0.00066 0.00125 1.89741 A21 1.89168 -0.00013 0.00036 -0.00033 0.00003 1.89170 A22 1.83742 -0.00005 0.00070 -0.00079 -0.00009 1.83733 A23 1.94998 -0.00024 -0.00188 0.00069 -0.00120 1.94878 A24 1.91014 0.00033 0.00244 0.00132 0.00377 1.91391 A25 1.91370 -0.00025 -0.00135 -0.00116 -0.00252 1.91118 A26 1.91292 -0.00004 0.00218 -0.00209 0.00010 1.91302 A27 1.90459 0.00024 -0.00129 0.00099 -0.00032 1.90427 A28 1.87080 -0.00002 -0.00002 0.00022 0.00021 1.87101 A29 1.94464 -0.00007 0.00010 -0.00025 -0.00016 1.94448 A30 2.20115 -0.00016 0.00027 -0.00072 -0.00046 2.20070 A31 2.13733 0.00024 -0.00037 0.00098 0.00061 2.13794 A32 1.91137 -0.00070 -0.00064 -0.00109 -0.00169 1.90968 A33 1.92800 -0.00008 -0.00072 -0.00005 -0.00076 1.92724 A34 1.89763 -0.00012 -0.00174 -0.00042 -0.00213 1.89550 A35 1.95873 0.00097 0.00117 0.00315 0.00430 1.96303 A36 1.87499 -0.00006 0.00133 -0.00061 0.00071 1.87570 A37 1.89136 -0.00003 0.00056 -0.00109 -0.00057 1.89079 A38 1.85245 -0.00021 0.00017 -0.00168 -0.00151 1.85094 A39 1.96716 -0.00177 -0.00311 -0.00062 -0.00375 1.96341 A40 2.16970 0.00187 0.00356 0.00102 0.00455 2.17425 A41 2.14632 -0.00010 -0.00038 -0.00040 -0.00080 2.14552 A42 1.91485 -0.00074 -0.00354 0.00119 -0.00233 1.91251 A43 1.88787 0.00025 0.00129 0.00091 0.00222 1.89009 A44 1.83738 -0.00004 -0.00021 -0.00068 -0.00085 1.83652 A45 1.85963 -0.00019 -0.00330 0.00251 -0.00079 1.85884 D1 -3.08454 -0.00055 -0.00595 -0.00104 -0.00698 -3.09153 D2 0.03090 -0.00006 -0.00154 -0.00121 -0.00276 0.02815 D3 -2.95308 0.00061 0.04109 -0.00828 0.03281 -2.92028 D4 -0.77587 0.00015 0.04165 -0.01148 0.03017 -0.74570 D5 1.21382 0.00025 0.04230 -0.01180 0.03051 1.24432 D6 0.21482 0.00014 0.03661 -0.00807 0.02853 0.24335 D7 2.39203 -0.00032 0.03717 -0.01127 0.02590 2.41793 D8 -1.90147 -0.00022 0.03782 -0.01158 0.02624 -1.87523 D9 2.48136 0.00018 -0.03996 -0.00359 -0.04355 2.43781 D10 0.35489 0.00029 -0.04107 -0.00373 -0.04480 0.31009 D11 -1.70724 0.00021 -0.04313 -0.00217 -0.04530 -1.75254 D12 -2.87562 -0.00020 -0.02658 -0.01191 -0.03848 -2.91410 D13 1.26977 -0.00024 -0.02614 -0.01169 -0.03782 1.23194 D14 -0.76607 -0.00025 -0.02662 -0.01115 -0.03777 -0.80384 D15 1.25805 0.00009 -0.02853 -0.00869 -0.03722 1.22083 D16 -0.87975 0.00004 -0.02809 -0.00847 -0.03657 -0.91631 D17 -2.91559 0.00004 -0.02857 -0.00793 -0.03651 -2.95210 D18 -0.77711 0.00001 -0.02869 -0.00833 -0.03701 -0.81412 D19 -2.91491 -0.00004 -0.02825 -0.00811 -0.03636 -2.95127 D20 1.33244 -0.00005 -0.02873 -0.00757 -0.03630 1.29613 D21 3.08532 -0.00005 -0.01555 0.00271 -0.01283 3.07250 D22 -1.07595 -0.00004 -0.01235 0.00144 -0.01091 -1.08686 D23 0.97149 -0.00001 -0.01172 0.00180 -0.00993 0.96156 D24 -1.10700 0.00005 -0.01477 0.00375 -0.01101 -1.11801 D25 1.01491 0.00006 -0.01157 0.00247 -0.00909 1.00581 D26 3.06234 0.00009 -0.01094 0.00284 -0.00811 3.05423 D27 1.02116 -0.00009 -0.01275 0.00418 -0.00856 1.01259 D28 -3.14012 -0.00008 -0.00955 0.00290 -0.00664 3.13642 D29 -1.09268 -0.00006 -0.00892 0.00327 -0.00566 -1.09834 D30 -2.97900 0.00010 -0.00142 0.00088 -0.00054 -2.97953 D31 0.17461 0.00018 -0.00035 -0.00028 -0.00063 0.17398 D32 -0.80994 -0.00000 -0.00257 -0.00038 -0.00295 -0.81289 D33 2.34367 0.00007 -0.00150 -0.00154 -0.00304 2.34063 D34 1.17800 -0.00005 -0.00125 -0.00114 -0.00240 1.17560 D35 -1.95158 0.00003 -0.00018 -0.00230 -0.00249 -1.95407 D36 3.04043 -0.00023 -0.00314 0.00749 0.00433 3.04476 D37 -1.07682 0.00046 -0.00260 0.01069 0.00809 -1.06873 D38 0.99651 0.00030 -0.00343 0.00907 0.00564 1.00215 D39 0.92012 -0.00045 -0.00649 0.00680 0.00030 0.92042 D40 3.08606 0.00023 -0.00595 0.00999 0.00405 3.09011 D41 -1.12379 0.00007 -0.00678 0.00838 0.00160 -1.12219 D42 -1.12364 -0.00054 -0.00698 0.00715 0.00017 -1.12347 D43 1.04230 0.00015 -0.00644 0.01035 0.00392 1.04622 D44 3.11563 -0.00001 -0.00727 0.00873 0.00147 3.11710 D45 -3.11899 0.00005 -0.00003 -0.00022 -0.00025 -3.11923 D46 0.01110 -0.00003 -0.00105 0.00088 -0.00017 0.01094 D47 -1.30259 0.00086 -0.03621 0.00833 -0.02786 -1.33046 D48 1.84322 -0.00022 -0.04422 0.00868 -0.03554 1.80768 D49 2.83274 0.00080 -0.03567 0.00702 -0.02863 2.80411 D50 -0.30463 -0.00029 -0.04368 0.00736 -0.03631 -0.34094 D51 0.75551 0.00031 -0.03780 0.00690 -0.03092 0.72459 D52 -2.38186 -0.00078 -0.04581 0.00724 -0.03859 -2.42046 D53 2.95968 0.00019 0.01138 0.01086 0.02227 2.98194 D54 -1.32797 -0.00012 0.01006 0.01118 0.02124 -1.30673 D55 -1.18505 -0.00009 0.01093 0.01163 0.02256 -1.16249 D56 0.81049 -0.00039 0.00961 0.01195 0.02153 0.83202 D57 0.88254 0.00040 0.01357 0.01207 0.02565 0.90819 D58 2.87808 0.00010 0.01225 0.01238 0.02463 2.90271 D59 3.13716 -0.00097 -0.00786 -0.00346 -0.01130 3.12585 D60 -0.00859 0.00010 0.00005 -0.00379 -0.00376 -0.01234 Item Value Threshold Converged? Maximum Force 0.001870 0.002500 YES RMS Force 0.000453 0.001667 YES Maximum Displacement 0.164049 0.010000 NO RMS Displacement 0.038825 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349535 0.000000 3 C 1.517037 2.355618 0.000000 4 O 1.213127 2.269616 2.426009 0.000000 5 C 2.397022 1.448384 3.718339 2.729542 0.000000 6 C 2.525695 3.695319 1.525697 2.835961 4.914028 7 C 3.554745 2.400606 4.641337 4.031470 1.523661 8 C 3.859934 4.876350 2.522355 4.294207 6.205288 9 C 4.846436 3.785464 6.078988 5.068867 2.537369 10 O 4.893488 6.020782 3.712558 5.095254 7.280818 11 O 4.314812 5.100511 2.844734 4.969168 6.498685 12 C 6.019225 4.909136 7.099410 6.342731 3.872458 13 N 5.358424 4.256448 6.607075 5.573952 2.975663 14 O 6.252214 5.312656 7.287549 6.492097 4.391411 15 O 6.907158 5.694953 7.905506 7.331747 4.726113 16 H 2.142478 2.500723 1.094767 3.196005 3.919785 17 H 2.130325 2.694417 1.097046 3.036074 4.032524 18 H 2.463227 2.078506 3.944168 2.296795 1.092668 19 H 2.964696 2.065900 4.237410 3.234444 1.091999 20 H 2.886556 4.020889 2.183109 3.043342 5.142101 21 H 2.676252 3.986627 2.164171 2.560015 5.011288 22 H 3.608233 2.662118 4.563611 4.077329 2.155235 23 H 3.917868 2.602649 4.750257 4.637382 2.154766 24 H 4.911924 4.087396 6.266219 4.876412 2.743976 25 H 5.683592 6.741475 4.391207 5.971098 8.054237 26 H 6.222875 5.194070 7.533082 6.310172 3.843066 27 H 5.778194 4.552478 6.877975 6.171955 3.478276 28 H 7.113974 6.138289 8.066072 7.413175 5.288061 6 7 8 9 10 6 C 0.000000 7 C 5.999227 0.000000 8 C 1.511720 7.126250 0.000000 9 C 7.356795 1.543138 8.566324 0.000000 10 O 2.370197 8.316182 1.355261 9.706614 0.000000 11 O 2.431687 7.198193 1.212067 8.702973 2.251845 12 C 8.455209 2.509211 9.538372 1.531032 10.749857 13 N 7.850480 2.467944 9.121242 1.461386 10.208592 14 O 8.578850 3.063116 9.596182 2.401245 10.801853 15 O 9.321018 3.355104 10.359738 2.432633 11.600867 16 H 2.184109 4.775106 2.880577 6.233156 4.053696 17 H 2.161627 4.640579 2.674936 6.133946 3.987997 18 H 4.907859 2.184411 6.280645 2.843951 7.255793 19 H 5.352488 2.168904 6.686981 2.777830 7.691069 20 H 1.095698 6.388161 2.132770 7.666480 2.535532 21 H 1.096510 6.114006 2.129166 7.376661 2.682764 22 H 5.901495 1.095588 6.920770 2.171700 8.140955 23 H 6.211403 1.097639 7.217076 2.166785 8.460060 24 H 7.403505 2.159709 8.680678 1.096862 9.748020 25 H 3.199649 9.000844 1.876189 10.433783 0.975750 26 H 8.724686 3.352105 10.034574 2.042585 11.090339 27 H 8.207693 2.771716 9.392520 2.028262 10.529164 28 H 9.390669 3.884244 10.337603 3.231917 11.572655 11 12 13 14 15 11 O 0.000000 12 C 9.517968 0.000000 13 N 9.333831 2.488015 0.000000 14 O 9.535715 1.354595 3.657956 0.000000 15 O 10.274522 1.211666 2.827133 2.255549 0.000000 16 H 3.021486 7.230969 6.592135 7.580534 7.899380 17 H 2.590857 6.958917 6.856341 6.994421 7.770403 18 H 6.700364 4.206969 3.421170 4.499920 5.213955 19 H 7.053919 4.215158 2.636216 4.985083 4.894482 20 H 3.177015 8.881455 7.973369 9.131356 9.712426 21 H 3.068760 8.484134 7.972845 8.480234 9.447178 22 H 6.903088 2.683421 3.409375 2.734205 3.656731 23 H 7.165033 2.771270 2.710724 3.526233 3.261539 24 H 8.918122 2.134349 2.084993 2.521459 3.185885 25 H 2.277800 11.404753 10.974340 11.422220 12.229470 26 H 10.285787 2.747320 1.019032 3.855838 2.960710 27 H 9.506738 2.587849 1.020675 3.907870 2.516898 28 H 10.194531 1.881589 4.347239 0.976637 2.292143 16 17 18 19 20 16 H 0.000000 17 H 1.742178 0.000000 18 H 4.396425 4.269326 0.000000 19 H 4.244086 4.742060 1.777740 0.000000 20 H 2.506030 3.078282 5.143412 5.369636 0.000000 21 H 3.080352 2.595287 4.768427 5.545672 1.742352 22 H 4.857858 4.329366 2.506207 3.069163 6.460327 23 H 4.647700 4.719522 3.079166 2.520226 6.583758 24 H 6.585384 6.345982 2.606096 3.072923 7.711252 25 H 4.646039 4.499700 8.076757 8.496692 3.448657 26 H 7.562349 7.791465 4.099401 3.484512 8.821683 27 H 6.719579 7.085300 4.140563 3.102760 8.338128 28 H 8.318300 7.700065 5.457547 5.856729 9.979652 21 22 23 24 25 21 H 0.000000 22 H 5.920104 0.000000 23 H 6.504380 1.765329 0.000000 24 H 7.265367 2.515161 3.063528 0.000000 25 H 3.538600 8.771845 9.084309 10.515456 0.000000 26 H 8.780649 4.183848 3.674649 2.321514 11.879299 27 H 8.445989 3.718186 2.601240 2.916704 11.248077 28 H 9.318177 3.528819 4.167394 3.443364 12.151306 26 27 28 26 H 0.000000 27 H 1.620644 0.000000 28 H 4.467035 4.437121 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322532 -0.624440 0.203788 2 8 0 0.206761 -0.338263 -0.499350 3 6 0 2.512062 0.126681 -0.363873 4 8 0 1.359053 -1.359824 1.167921 5 6 0 -1.041891 -0.921993 -0.054441 6 6 0 3.837317 -0.390497 0.187469 7 6 0 -2.126204 0.139094 -0.195522 8 6 0 4.988363 0.539967 -0.120146 9 6 0 -3.519383 -0.419121 0.163258 10 8 0 6.179183 -0.025206 0.194907 11 8 0 4.899335 1.658954 -0.577363 12 6 0 -4.544840 0.717497 0.138831 13 7 0 -3.877270 -1.513796 -0.736327 14 8 0 -4.462105 1.513744 1.231568 15 8 0 -5.345784 0.901968 -0.751446 16 1 0 2.478842 0.078869 -1.457090 17 1 0 2.393365 1.189011 -0.117142 18 1 0 -0.927726 -1.259943 0.978361 19 1 0 -1.255523 -1.785353 -0.688028 20 1 0 4.077081 -1.386626 -0.200850 21 1 0 3.772387 -0.512486 1.275237 22 1 0 -1.893904 0.991824 0.451937 23 1 0 -2.143086 0.510728 -1.228195 24 1 0 -3.486318 -0.810827 1.187260 25 1 0 6.858656 0.643383 -0.013404 26 1 0 -4.723015 -1.970889 -0.398384 27 1 0 -4.131257 -1.115089 -1.640928 28 1 0 -5.137891 2.209846 1.119425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7083133 0.1524425 0.1471949 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 964.5696024671 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809251370 A.U. after 12 cycles Convg = 0.8179D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001009373 RMS 0.000258940 Step number 45 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.86D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.87558 0.00014 0.00050 0.00151 0.00229 Eigenvalues --- 0.00361 0.00498 0.00741 0.01242 0.03318 Eigenvalues --- 0.03539 0.03853 0.03969 0.04048 0.04301 Eigenvalues --- 0.04459 0.04752 0.04923 0.05032 0.05245 Eigenvalues --- 0.05310 0.05397 0.05520 0.05727 0.06100 Eigenvalues --- 0.07172 0.08354 0.09190 0.09715 0.11790 Eigenvalues --- 0.12179 0.12716 0.13530 0.13750 0.14851 Eigenvalues --- 0.15905 0.16262 0.16535 0.16882 0.19478 Eigenvalues --- 0.20919 0.21266 0.22102 0.22204 0.23134 Eigenvalues --- 0.23688 0.25283 0.25546 0.27050 0.27194 Eigenvalues --- 0.27850 0.28310 0.29052 0.33033 0.33972 Eigenvalues --- 0.34187 0.34334 0.34376 0.34443 0.34473 Eigenvalues --- 0.34505 0.34560 0.35138 0.35642 0.37853 Eigenvalues --- 0.38286 0.43238 0.43932 0.45396 0.52419 Eigenvalues --- 0.60950 0.65991 0.76934 0.81791 0.89883 Eigenvalues --- 0.93449 0.95135 1.014501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.875581 Eigenvector: 1 R1 -0.04184 R2 -0.05268 R3 0.00298 R4 0.00489 R5 -0.08806 R6 -0.00574 R7 0.05164 R8 -0.00510 R9 0.00855 R10 -0.03143 R11 -0.01394 R12 -0.00449 R13 0.01720 R14 0.02093 R15 -0.00969 R16 0.01572 R17 0.00223 R18 -0.03818 R19 0.02160 R20 -0.10940 R21 0.03375 R22 -0.07602 R23 0.03464 R24 -0.06821 R25 -0.01696 R26 -0.00321 R27 -0.10799 A1 -0.08303 A2 0.05989 A3 0.01650 A4 0.19132 A5 0.13313 A6 -0.01263 A7 -0.11361 A8 0.15671 A9 -0.08016 A10 -0.10798 A11 0.01699 A12 0.04081 A13 -0.08974 A14 0.00261 A15 -0.00150 A16 0.02740 A17 0.01172 A18 -0.02049 A19 -0.02021 A20 0.00103 A21 0.02270 A22 0.00627 A23 -0.00884 A24 0.00169 A25 -0.01503 A26 0.00201 A27 0.03772 A28 -0.01778 A29 0.01484 A30 -0.01431 A31 0.00037 A32 -0.06125 A33 -0.00170 A34 0.05801 A35 0.07316 A36 -0.00232 A37 -0.06517 A38 0.03018 A39 -0.16164 A40 0.15760 A41 0.00407 A42 -0.01817 A43 -0.01841 A44 -0.01966 A45 0.02802 D1 0.45344 D2 0.13204 D3 -0.36508 D4 -0.07865 D5 -0.27189 D6 -0.04258 D7 0.24385 D8 0.05061 D9 -0.11855 D10 -0.15607 D11 -0.16071 D12 0.15274 D13 0.15795 D14 0.17544 D15 -0.04721 D16 -0.04200 D17 -0.02451 D18 0.04179 D19 0.04700 D20 0.06449 D21 -0.04779 D22 -0.04997 D23 -0.07933 D24 0.01535 D25 0.01318 D26 -0.01618 D27 0.05149 D28 0.04932 D29 0.01996 D30 0.00936 D31 -0.07473 D32 -0.00808 D33 -0.09217 D34 0.01157 D35 -0.07252 D36 -0.02140 D37 0.02771 D38 -0.01737 D39 -0.01905 D40 0.03006 D41 -0.01502 D42 -0.02054 D43 0.02857 D44 -0.01652 D45 -0.03764 D46 0.04280 D47 -0.07253 D48 -0.06313 D49 -0.07655 D50 -0.06715 D51 -0.03793 D52 -0.02853 D53 0.07987 D54 0.03717 D55 0.05113 D56 0.00844 D57 0.04990 D58 0.00720 D59 -0.02806 D60 -0.03763 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.49396 0.04684 -0.96483 0.45351 0.03048 DIIS coeff's: -0.10786 0.06233 -0.00151 -0.12743 -0.00948 DIIS coeff's: 0.02034 0.10366 Cosine: 0.926 > 0.500 Length: 1.206 GDIIS step was calculated using 12 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.07192994 RMS(Int)= 0.00221778 Iteration 2 RMS(Cart)= 0.00297775 RMS(Int)= 0.00001284 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00001236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55025 0.00064 -0.00009 0.00140 0.00131 2.55157 R2 2.86679 -0.00034 -0.00042 -0.00016 -0.00059 2.86620 R3 2.29248 -0.00011 -0.00017 0.00002 -0.00014 2.29234 R4 2.73705 -0.00034 0.00092 -0.00094 -0.00003 2.73702 R5 2.88315 0.00011 0.00005 0.00046 0.00051 2.88366 R6 2.06881 0.00002 -0.00006 -0.00012 -0.00019 2.06862 R7 2.07312 -0.00006 -0.00006 -0.00006 -0.00012 2.07299 R8 2.87930 -0.00009 0.00068 -0.00015 0.00054 2.87984 R9 2.06484 -0.00007 -0.00049 -0.00021 -0.00071 2.06414 R10 2.06358 0.00007 -0.00029 0.00027 -0.00002 2.06356 R11 2.85674 -0.00005 -0.00020 -0.00000 -0.00020 2.85653 R12 2.07057 -0.00004 -0.00003 0.00003 0.00001 2.07058 R13 2.07210 0.00005 0.00002 -0.00008 -0.00006 2.07205 R14 2.91611 0.00030 0.00203 0.00073 0.00275 2.91886 R15 2.07036 0.00004 -0.00059 -0.00033 -0.00092 2.06944 R16 2.07424 0.00012 0.00056 0.00012 0.00069 2.07492 R17 2.56107 0.00045 0.00095 0.00007 0.00102 2.56209 R18 2.29047 -0.00005 -0.00012 0.00003 -0.00009 2.29039 R19 2.89323 0.00008 0.00018 0.00068 0.00086 2.89409 R20 2.76162 -0.00093 -0.00316 -0.00117 -0.00434 2.75728 R21 2.07277 0.00000 0.00074 0.00001 0.00075 2.07352 R22 1.84390 0.00006 0.00009 0.00024 0.00033 1.84423 R23 2.55981 -0.00062 0.00158 -0.00123 0.00035 2.56016 R24 2.28972 -0.00015 -0.00069 0.00000 -0.00068 2.28903 R25 1.92569 -0.00014 0.00001 0.00004 0.00005 1.92574 R26 1.92880 -0.00007 0.00004 -0.00014 -0.00010 1.92870 R27 1.84558 -0.00023 -0.00038 0.00012 -0.00027 1.84531 A1 1.92659 0.00010 -0.00032 0.00002 -0.00028 1.92631 A2 2.17429 -0.00018 0.00205 -0.00066 0.00140 2.17568 A3 2.18208 0.00009 -0.00170 0.00062 -0.00107 2.18101 A4 2.05699 -0.00058 0.00563 -0.00218 0.00345 2.06044 A5 1.95848 -0.00034 -0.00082 -0.00090 -0.00173 1.95674 A6 1.90524 0.00011 -0.00050 0.00054 0.00003 1.90527 A7 1.88647 0.00015 0.00070 0.00045 0.00114 1.88762 A8 1.95240 -0.00011 -0.00145 -0.00016 -0.00162 1.95078 A9 1.91873 0.00019 0.00166 -0.00026 0.00140 1.92013 A10 1.83754 0.00003 0.00059 0.00044 0.00105 1.83859 A11 1.88011 -0.00033 0.00360 0.00020 0.00381 1.88392 A12 1.90173 0.00019 -0.00056 0.00099 0.00043 1.90216 A13 1.88501 0.00032 -0.00481 0.00089 -0.00392 1.88109 A14 1.95764 -0.00003 -0.00072 -0.00024 -0.00096 1.95667 A15 1.93655 -0.00003 -0.00089 -0.00051 -0.00139 1.93516 A16 1.90110 -0.00011 0.00315 -0.00123 0.00191 1.90301 A17 1.95974 0.00003 0.00072 -0.00033 0.00039 1.96012 A18 1.95000 -0.00006 -0.00120 -0.00010 -0.00131 1.94869 A19 1.92279 0.00008 0.00123 0.00004 0.00127 1.92405 A20 1.89741 0.00006 -0.00020 0.00068 0.00048 1.89788 A21 1.89170 -0.00010 -0.00050 0.00011 -0.00039 1.89131 A22 1.83733 -0.00002 -0.00011 -0.00037 -0.00048 1.83686 A23 1.94878 -0.00005 -0.00110 0.00006 -0.00103 1.94775 A24 1.91391 0.00004 0.00194 -0.00047 0.00147 1.91538 A25 1.91118 -0.00005 -0.00280 0.00083 -0.00196 1.90922 A26 1.91302 -0.00005 -0.00046 -0.00092 -0.00138 1.91164 A27 1.90427 0.00009 0.00116 0.00048 0.00164 1.90592 A28 1.87101 0.00002 0.00132 0.00002 0.00134 1.87236 A29 1.94448 0.00000 0.00007 -0.00003 0.00004 1.94452 A30 2.20070 0.00002 0.00017 -0.00020 -0.00004 2.20066 A31 2.13794 -0.00002 -0.00025 0.00024 -0.00001 2.13794 A32 1.90968 -0.00072 0.00044 -0.00050 -0.00010 1.90958 A33 1.92724 0.00020 0.00155 0.00162 0.00317 1.93041 A34 1.89550 -0.00015 -0.00465 -0.00163 -0.00630 1.88920 A35 1.96303 0.00052 0.00579 0.00051 0.00632 1.96935 A36 1.87570 0.00009 -0.00566 0.00060 -0.00510 1.87061 A37 1.89079 0.00004 0.00196 -0.00073 0.00126 1.89205 A38 1.85094 -0.00003 0.00006 -0.00033 -0.00026 1.85068 A39 1.96341 -0.00101 -0.00513 -0.00045 -0.00562 1.95779 A40 2.17425 0.00083 0.00529 0.00005 0.00530 2.17955 A41 2.14552 0.00018 -0.00013 0.00040 0.00024 2.14576 A42 1.91251 -0.00025 -0.00308 0.00116 -0.00192 1.91059 A43 1.89009 -0.00015 0.00113 -0.00066 0.00047 1.89056 A44 1.83652 0.00001 -0.00558 0.00028 -0.00530 1.83122 A45 1.85884 -0.00009 -0.00076 0.00086 0.00010 1.85894 D1 -3.09153 -0.00028 -0.00095 -0.00109 -0.00202 -3.09355 D2 0.02815 -0.00006 0.00162 -0.00156 0.00004 0.02818 D3 -2.92028 0.00029 0.02162 -0.00583 0.01579 -2.90448 D4 -0.74570 -0.00000 0.01878 -0.00628 0.01251 -0.73319 D5 1.24432 0.00017 0.01960 -0.00524 0.01436 1.25869 D6 0.24335 0.00008 0.01903 -0.00533 0.01369 0.25704 D7 2.41793 -0.00022 0.01619 -0.00578 0.01041 2.42834 D8 -1.87523 -0.00005 0.01701 -0.00474 0.01226 -1.86297 D9 2.43781 0.00013 -0.10468 -0.00316 -0.10784 2.32997 D10 0.31009 0.00025 -0.10566 -0.00357 -0.10923 0.20086 D11 -1.75254 0.00009 -0.10638 -0.00316 -0.10954 -1.86208 D12 -2.91410 -0.00009 -0.00422 -0.00410 -0.00833 -2.92242 D13 1.23194 -0.00014 -0.00360 -0.00467 -0.00827 1.22368 D14 -0.80384 -0.00013 -0.00351 -0.00417 -0.00768 -0.81152 D15 1.22083 0.00010 -0.00185 -0.00402 -0.00587 1.21496 D16 -0.91631 0.00005 -0.00123 -0.00458 -0.00582 -0.92213 D17 -2.95210 0.00005 -0.00114 -0.00408 -0.00523 -2.95732 D18 -0.81412 0.00001 -0.00276 -0.00431 -0.00706 -0.82119 D19 -2.95127 -0.00004 -0.00214 -0.00487 -0.00700 -2.95827 D20 1.29613 -0.00004 -0.00205 -0.00437 -0.00642 1.28972 D21 3.07250 0.00011 -0.00532 0.00411 -0.00120 3.07129 D22 -1.08686 0.00004 -0.00529 0.00267 -0.00262 -1.08948 D23 0.96156 0.00006 -0.00418 0.00291 -0.00128 0.96028 D24 -1.11801 0.00011 -0.00408 0.00532 0.00124 -1.11677 D25 1.00581 0.00004 -0.00405 0.00388 -0.00017 1.00564 D26 3.05423 0.00006 -0.00294 0.00412 0.00117 3.05540 D27 1.01259 -0.00007 -0.00117 0.00320 0.00203 1.01462 D28 3.13642 -0.00014 -0.00115 0.00176 0.00061 3.13704 D29 -1.09834 -0.00012 -0.00004 0.00199 0.00195 -1.09639 D30 -2.97953 0.00002 -0.01129 0.00325 -0.00804 -2.98758 D31 0.17398 0.00010 -0.01072 0.00267 -0.00806 0.16592 D32 -0.81289 0.00001 -0.01248 0.00338 -0.00910 -0.82199 D33 2.34063 0.00008 -0.01192 0.00280 -0.00912 2.33151 D34 1.17560 -0.00003 -0.01297 0.00335 -0.00962 1.16598 D35 -1.95407 0.00004 -0.01240 0.00276 -0.00964 -1.96371 D36 3.04476 -0.00024 -0.00123 -0.00406 -0.00527 3.03950 D37 -1.06873 0.00006 0.00752 -0.00266 0.00486 -1.06387 D38 1.00215 0.00014 0.00800 -0.00358 0.00442 1.00657 D39 0.92042 -0.00023 -0.00264 -0.00288 -0.00550 0.91492 D40 3.09011 0.00007 0.00611 -0.00147 0.00463 3.09474 D41 -1.12219 0.00015 0.00659 -0.00240 0.00419 -1.11801 D42 -1.12347 -0.00028 -0.00463 -0.00266 -0.00728 -1.13075 D43 1.04622 0.00002 0.00412 -0.00125 0.00285 1.04907 D44 3.11710 0.00010 0.00460 -0.00218 0.00241 3.11951 D45 -3.11923 0.00004 -0.00106 0.00025 -0.00081 -3.12004 D46 0.01094 -0.00003 -0.00159 0.00080 -0.00079 0.01015 D47 -1.33046 0.00077 0.12563 0.00256 0.12820 -1.20226 D48 1.80768 0.00001 0.11505 0.00331 0.11834 1.92602 D49 2.80411 0.00067 0.11930 0.00049 0.11978 2.92389 D50 -0.34094 -0.00009 0.10872 0.00125 0.10993 -0.23101 D51 0.72459 0.00025 0.11709 0.00069 0.11782 0.84241 D52 -2.42046 -0.00051 0.10651 0.00145 0.10797 -2.31249 D53 2.98194 0.00018 -0.00210 0.00010 -0.00202 2.97992 D54 -1.30673 -0.00002 -0.00971 0.00068 -0.00904 -1.31577 D55 -1.16249 -0.00023 0.00370 0.00099 0.00469 -1.15780 D56 0.83202 -0.00043 -0.00391 0.00158 -0.00232 0.82970 D57 0.90819 0.00022 0.00145 0.00157 0.00303 0.91122 D58 2.90271 0.00002 -0.00616 0.00216 -0.00399 2.89871 D59 3.12585 -0.00069 -0.00988 -0.00174 -0.01157 3.11428 D60 -0.01234 0.00005 0.00058 -0.00248 -0.00195 -0.01430 Item Value Threshold Converged? Maximum Force 0.001009 0.002500 YES RMS Force 0.000259 0.001667 YES Maximum Displacement 0.242690 0.010000 NO RMS Displacement 0.071600 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350230 0.000000 3 C 1.516726 2.355679 0.000000 4 O 1.213052 2.271005 2.424994 0.000000 5 C 2.400085 1.448370 3.719733 2.735830 0.000000 6 C 2.524192 3.693113 1.525968 2.834044 4.914084 7 C 3.523794 2.404162 4.621258 3.978714 1.523946 8 C 3.859916 4.876736 2.522820 4.293007 6.207791 9 C 4.825186 3.788674 6.064897 5.029064 2.537925 10 O 4.892525 6.019826 3.714082 5.092258 7.281429 11 O 4.316650 5.103928 2.844553 4.970060 6.504550 12 C 5.979888 4.914234 7.072328 6.268593 3.873235 13 N 5.368853 4.258757 6.612596 5.593086 2.975432 14 O 6.104424 5.227063 7.140083 6.310570 4.332315 15 O 6.930854 5.760930 7.951697 7.312036 4.766551 16 H 2.142157 2.496060 1.094667 3.197388 3.915949 17 H 2.130854 2.701891 1.096981 3.031958 4.039980 18 H 2.454014 2.078522 3.942880 2.276243 1.092294 19 H 3.008962 2.063025 4.259883 3.315919 1.091988 20 H 2.879921 4.009482 2.182422 3.038522 5.131584 21 H 2.678507 3.990488 2.165305 2.560356 5.019079 22 H 3.544870 2.668671 4.525212 3.965407 2.156193 23 H 3.896648 2.604915 4.732295 4.604546 2.153854 24 H 4.879378 4.085105 6.244546 4.817301 2.740849 25 H 5.683348 6.741712 4.392472 5.968931 8.056264 26 H 6.231501 5.195365 7.537604 6.327048 3.842196 27 H 5.797826 4.562369 6.891820 6.200824 3.483442 28 H 6.973666 6.066229 7.925653 7.233379 5.239615 6 7 8 9 10 6 C 0.000000 7 C 5.969042 0.000000 8 C 1.511612 7.102051 0.000000 9 C 7.333485 1.544596 8.547887 0.000000 10 O 2.370574 8.287855 1.355802 9.683576 0.000000 11 O 2.431526 7.182164 1.212020 8.692085 2.252283 12 C 8.410052 2.510690 9.499990 1.531488 10.703081 13 N 7.863947 2.470005 9.128824 1.459092 10.223326 14 O 8.405899 2.985501 9.425683 2.397290 10.618038 15 O 9.349621 3.407434 10.398350 2.436057 11.633111 16 H 2.183120 4.781818 2.877048 6.239425 4.054471 17 H 2.162834 4.612149 2.679641 6.113606 3.991464 18 H 4.894156 2.183697 6.280452 2.842502 7.243609 19 H 5.392397 2.168151 6.715047 2.777557 7.728885 20 H 1.095701 6.362892 2.133027 7.645242 2.539643 21 H 1.096479 6.068290 2.128758 7.341238 2.678355 22 H 5.836523 1.095101 6.872983 2.171612 8.078857 23 H 6.192477 1.098002 7.195184 2.169546 8.442681 24 H 7.365132 2.156588 8.653680 1.097257 9.709064 25 H 3.199984 8.975580 1.876604 10.413520 0.975923 26 H 8.736110 3.352873 10.041376 2.039257 11.103058 27 H 8.234022 2.778639 9.408664 2.026537 10.557903 28 H 9.220335 3.823987 10.167821 3.229212 11.387731 11 12 13 14 15 11 O 0.000000 12 C 9.491971 0.000000 13 N 9.331938 2.491749 0.000000 14 O 9.381167 1.354778 3.672049 0.000000 15 O 10.324850 1.211304 2.825003 2.255548 0.000000 16 H 3.013196 7.243475 6.605179 7.475344 7.996339 17 H 2.598636 6.917990 6.844152 6.832816 7.795971 18 H 6.717948 4.204153 3.416396 4.460648 5.232241 19 H 7.066951 4.216207 2.635851 4.942399 4.928685 20 H 3.175077 8.846827 7.996530 8.970593 9.757666 21 H 3.071272 8.410580 7.986248 8.278503 9.437067 22 H 6.880519 2.681042 3.409266 2.626633 3.707901 23 H 7.137844 2.777818 2.716860 3.431903 3.346829 24 H 8.908865 2.131202 2.084221 2.554211 3.160272 25 H 2.278097 11.362041 10.985150 11.241437 12.266834 26 H 10.285024 2.748381 1.019056 3.905984 2.919077 27 H 9.505633 2.592611 1.020624 3.904010 2.538196 28 H 10.040693 1.881712 4.361992 0.976495 2.292429 16 17 18 19 20 16 H 0.000000 17 H 1.742742 0.000000 18 H 4.380348 4.299219 0.000000 19 H 4.245147 4.755271 1.778639 0.000000 20 H 2.505555 3.078962 5.097260 5.408263 0.000000 21 H 3.080629 2.595071 4.769241 5.605833 1.742013 22 H 4.861518 4.293462 2.506439 3.069009 6.396459 23 H 4.665559 4.671022 3.077891 2.517101 6.585792 24 H 6.577121 6.334224 2.600316 3.072813 7.661411 25 H 4.645085 4.504154 8.072462 8.528145 3.451642 26 H 7.572559 7.781615 4.093134 3.485376 8.839952 27 H 6.749280 7.068065 4.140712 3.105746 8.386088 28 H 8.227950 7.539855 5.423978 5.821725 9.826293 21 22 23 24 25 21 H 0.000000 22 H 5.825064 0.000000 23 H 6.466366 1.766104 0.000000 24 H 7.218443 2.508270 3.062800 0.000000 25 H 3.535711 8.719375 9.064570 10.483575 0.000000 26 H 8.793338 4.181352 3.680206 2.320133 11.888890 27 H 8.466466 3.723451 2.613924 2.915895 11.269832 28 H 9.111518 3.444680 4.090992 3.465359 11.968518 26 27 28 26 H 0.000000 27 H 1.617334 0.000000 28 H 4.512652 4.437615 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304991 -0.616259 0.219436 2 8 0 0.206678 -0.418376 -0.540612 3 6 0 2.502239 0.088321 -0.389352 4 8 0 1.323112 -1.249692 1.253810 5 6 0 -1.050113 -0.970185 -0.078272 6 6 0 3.817064 -0.369715 0.235160 7 6 0 -2.115631 0.110879 -0.213861 8 6 0 4.973736 0.528541 -0.139295 9 6 0 -3.515900 -0.420393 0.163990 10 8 0 6.157894 0.003715 0.261362 11 8 0 4.894107 1.593770 -0.711953 12 6 0 -4.519520 0.736349 0.151743 13 7 0 -3.904294 -1.516403 -0.717406 14 8 0 -4.298670 1.615579 1.158521 15 8 0 -5.405643 0.875991 -0.662226 16 1 0 2.494024 -0.061111 -1.473740 17 1 0 2.373630 1.168016 -0.244146 18 1 0 -0.932765 -1.304461 0.954974 19 1 0 -1.287349 -1.831340 -0.706419 20 1 0 4.063491 -1.398464 -0.050341 21 1 0 3.732351 -0.386296 1.328236 22 1 0 -1.862176 0.962462 0.426306 23 1 0 -2.135114 0.475685 -1.249306 24 1 0 -3.472872 -0.801221 1.192140 25 1 0 6.841186 0.649865 0.000543 26 1 0 -4.753517 -1.953428 -0.362010 27 1 0 -4.169592 -1.122868 -1.620966 28 1 0 -4.962264 2.324870 1.058064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6990601 0.1535312 0.1483880 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 965.6969203195 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809301860 A.U. after 13 cycles Convg = 0.4916D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000515842 RMS 0.000118733 Step number 46 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.83D-01 RLast= 3.48D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.87612 0.00014 0.00063 0.00168 0.00232 Eigenvalues --- 0.00363 0.00537 0.00746 0.01228 0.03325 Eigenvalues --- 0.03526 0.03846 0.03970 0.04047 0.04300 Eigenvalues --- 0.04477 0.04754 0.04911 0.05031 0.05247 Eigenvalues --- 0.05321 0.05387 0.05516 0.05719 0.06088 Eigenvalues --- 0.07176 0.08335 0.09181 0.09717 0.11807 Eigenvalues --- 0.12134 0.12710 0.13477 0.13685 0.15034 Eigenvalues --- 0.15915 0.16261 0.16515 0.16936 0.19521 Eigenvalues --- 0.20921 0.21286 0.22119 0.22345 0.23074 Eigenvalues --- 0.23693 0.25291 0.25669 0.26780 0.27175 Eigenvalues --- 0.27820 0.28309 0.29059 0.33284 0.33979 Eigenvalues --- 0.34090 0.34332 0.34376 0.34443 0.34463 Eigenvalues --- 0.34504 0.34560 0.35057 0.35594 0.37898 Eigenvalues --- 0.38296 0.43079 0.43980 0.45724 0.51916 Eigenvalues --- 0.59504 0.66004 0.76891 0.80891 0.89786 Eigenvalues --- 0.93455 0.95006 1.016081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.876120 Eigenvector: 1 R1 -0.04008 R2 -0.05370 R3 0.00259 R4 0.00404 R5 -0.08772 R6 -0.00577 R7 0.05172 R8 -0.00508 R9 0.00881 R10 -0.03151 R11 -0.01423 R12 -0.00468 R13 0.01726 R14 0.02237 R15 -0.00988 R16 0.01605 R17 0.00421 R18 -0.03826 R19 0.02188 R20 -0.11202 R21 0.03387 R22 -0.07587 R23 0.03369 R24 -0.06846 R25 -0.01718 R26 -0.00340 R27 -0.10852 A1 -0.08231 A2 0.05891 A3 0.01739 A4 0.18890 A5 0.13227 A6 -0.01171 A7 -0.11317 A8 0.15664 A9 -0.07957 A10 -0.10810 A11 0.01712 A12 0.04120 A13 -0.08971 A14 0.00177 A15 -0.00127 A16 0.02744 A17 0.01186 A18 -0.02093 A19 -0.01980 A20 0.00131 A21 0.02239 A22 0.00614 A23 -0.00901 A24 0.00219 A25 -0.01551 A26 0.00171 A27 0.03817 A28 -0.01774 A29 0.01489 A30 -0.01443 A31 0.00043 A32 -0.06310 A33 -0.00150 A34 0.05766 A35 0.07494 A36 -0.00234 A37 -0.06511 A38 0.02995 A39 -0.16441 A40 0.16038 A41 0.00412 A42 -0.01913 A43 -0.01829 A44 -0.02000 A45 0.02785 D1 0.45343 D2 0.13186 D3 -0.36431 D4 -0.07886 D5 -0.27185 D6 -0.04211 D7 0.24334 D8 0.05034 D9 -0.11878 D10 -0.15591 D11 -0.16075 D12 0.15223 D13 0.15731 D14 0.17494 D15 -0.04662 D16 -0.04154 D17 -0.02391 D18 0.04191 D19 0.04698 D20 0.06462 D21 -0.04769 D22 -0.05001 D23 -0.07934 D24 0.01568 D25 0.01336 D26 -0.01597 D27 0.05140 D28 0.04907 D29 0.01974 D30 0.00955 D31 -0.07451 D32 -0.00816 D33 -0.09222 D34 0.01133 D35 -0.07273 D36 -0.02168 D37 0.02824 D38 -0.01674 D39 -0.01965 D40 0.03026 D41 -0.01471 D42 -0.02130 D43 0.02862 D44 -0.01636 D45 -0.03763 D46 0.04279 D47 -0.07114 D48 -0.06364 D49 -0.07520 D50 -0.06770 D51 -0.03747 D52 -0.02997 D53 0.08035 D54 0.03706 D55 0.05104 D56 0.00775 D57 0.05068 D58 0.00740 D59 -0.02949 D60 -0.03824 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83516 0.21469 -0.17561 0.18816 -0.03171 DIIS coeff's: -0.00751 -0.17699 0.04252 0.19726 -0.20276 DIIS coeff's: -0.02847 0.02402 0.12124 Cosine: 0.918 > 0.500 Length: 1.924 GDIIS step was calculated using 13 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.03668103 RMS(Int)= 0.00080492 Iteration 2 RMS(Cart)= 0.00104037 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55157 0.00040 0.00026 0.00050 0.00076 2.55233 R2 2.86620 -0.00017 -0.00018 -0.00031 -0.00049 2.86571 R3 2.29234 -0.00004 -0.00004 -0.00005 -0.00009 2.29225 R4 2.73702 -0.00038 -0.00018 -0.00065 -0.00083 2.73619 R5 2.88366 0.00002 0.00024 -0.00026 -0.00002 2.88364 R6 2.06862 0.00002 0.00003 0.00007 0.00010 2.06872 R7 2.07299 -0.00003 0.00002 -0.00008 -0.00007 2.07292 R8 2.87984 0.00005 -0.00005 -0.00007 -0.00012 2.87972 R9 2.06414 0.00008 0.00033 0.00008 0.00041 2.06455 R10 2.06356 -0.00004 -0.00001 -0.00001 -0.00001 2.06354 R11 2.85653 -0.00007 -0.00009 -0.00003 -0.00012 2.85641 R12 2.07058 0.00000 -0.00006 -0.00002 -0.00008 2.07049 R13 2.07205 0.00005 0.00003 0.00011 0.00014 2.07218 R14 2.91886 0.00005 -0.00060 0.00003 -0.00058 2.91829 R15 2.06944 -0.00009 0.00045 -0.00014 0.00030 2.06974 R16 2.07492 0.00000 -0.00036 0.00015 -0.00021 2.07471 R17 2.56209 0.00007 0.00019 0.00004 0.00022 2.56232 R18 2.29039 -0.00005 -0.00004 -0.00000 -0.00005 2.29034 R19 2.89409 0.00019 -0.00096 0.00057 -0.00039 2.89371 R20 2.75728 -0.00019 0.00199 -0.00096 0.00103 2.75831 R21 2.07352 0.00016 -0.00038 0.00017 -0.00021 2.07330 R22 1.84423 -0.00012 -0.00020 0.00013 -0.00007 1.84416 R23 2.56016 -0.00026 -0.00040 -0.00041 -0.00081 2.55935 R24 2.28903 -0.00001 0.00039 0.00003 0.00042 2.28946 R25 1.92574 -0.00007 -0.00004 -0.00007 -0.00011 1.92563 R26 1.92870 0.00001 0.00004 0.00002 0.00006 1.92876 R27 1.84531 -0.00019 -0.00000 -0.00001 -0.00001 1.84530 A1 1.92631 0.00000 0.00060 -0.00011 0.00049 1.92680 A2 2.17568 -0.00014 -0.00107 -0.00037 -0.00143 2.17425 A3 2.18101 0.00014 0.00048 0.00046 0.00095 2.18196 A4 2.06044 -0.00052 -0.00290 -0.00061 -0.00352 2.05692 A5 1.95674 -0.00009 0.00017 -0.00044 -0.00028 1.95646 A6 1.90527 0.00001 -0.00026 0.00004 -0.00021 1.90506 A7 1.88762 0.00007 0.00031 0.00050 0.00081 1.88842 A8 1.95078 -0.00005 -0.00021 -0.00027 -0.00048 1.95030 A9 1.92013 0.00005 0.00010 0.00005 0.00015 1.92029 A10 1.83859 0.00003 -0.00011 0.00018 0.00007 1.83866 A11 1.88392 0.00016 -0.00095 0.00035 -0.00060 1.88332 A12 1.90216 0.00003 0.00004 0.00063 0.00068 1.90283 A13 1.88109 -0.00008 0.00129 0.00065 0.00194 1.88303 A14 1.95667 -0.00019 0.00013 -0.00135 -0.00122 1.95545 A15 1.93516 0.00007 0.00025 0.00041 0.00066 1.93581 A16 1.90301 0.00001 -0.00071 -0.00058 -0.00129 1.90171 A17 1.96012 -0.00000 -0.00015 -0.00017 -0.00032 1.95980 A18 1.94869 0.00002 0.00012 0.00012 0.00024 1.94893 A19 1.92405 0.00002 -0.00021 0.00007 -0.00014 1.92391 A20 1.89788 -0.00001 0.00004 0.00049 0.00054 1.89842 A21 1.89131 -0.00001 0.00007 -0.00033 -0.00026 1.89105 A22 1.83686 -0.00001 0.00015 -0.00020 -0.00005 1.83681 A23 1.94775 -0.00010 0.00023 -0.00019 0.00005 1.94780 A24 1.91538 0.00002 0.00002 -0.00040 -0.00038 1.91500 A25 1.90922 -0.00000 0.00051 0.00020 0.00071 1.90993 A26 1.91164 0.00006 0.00081 -0.00028 0.00053 1.91217 A27 1.90592 0.00004 -0.00099 0.00060 -0.00040 1.90552 A28 1.87236 -0.00002 -0.00061 0.00009 -0.00053 1.87183 A29 1.94452 -0.00005 -0.00007 0.00008 0.00001 1.94453 A30 2.20066 0.00007 0.00007 0.00002 0.00009 2.20075 A31 2.13794 -0.00002 0.00001 -0.00011 -0.00010 2.13783 A32 1.90958 0.00039 -0.00080 0.00034 -0.00041 1.90917 A33 1.93041 -0.00011 -0.00172 -0.00024 -0.00193 1.92848 A34 1.88920 -0.00010 0.00241 -0.00046 0.00196 1.89115 A35 1.96935 -0.00026 -0.00231 -0.00094 -0.00322 1.96613 A36 1.87061 -0.00003 0.00296 0.00077 0.00373 1.87434 A37 1.89205 0.00012 -0.00029 0.00057 0.00026 1.89231 A38 1.85068 -0.00003 -0.00009 0.00006 -0.00004 1.85064 A39 1.95779 0.00036 0.00251 0.00008 0.00260 1.96040 A40 2.17955 -0.00018 -0.00251 0.00020 -0.00229 2.17726 A41 2.14576 -0.00018 -0.00002 -0.00028 -0.00029 2.14547 A42 1.91059 -0.00015 0.00072 -0.00029 0.00044 1.91103 A43 1.89056 0.00005 -0.00023 0.00010 -0.00013 1.89043 A44 1.83122 0.00007 0.00315 -0.00003 0.00314 1.83436 A45 1.85894 -0.00007 -0.00024 -0.00014 -0.00038 1.85855 D1 -3.09355 -0.00029 -0.00528 0.00015 -0.00511 -3.09866 D2 0.02818 -0.00013 -0.00404 -0.00046 -0.00452 0.02366 D3 -2.90448 0.00017 -0.00324 -0.00137 -0.00461 -2.90909 D4 -0.73319 0.00004 -0.00360 -0.00199 -0.00557 -0.73876 D5 1.25869 0.00012 -0.00368 -0.00149 -0.00517 1.25352 D6 0.25704 0.00002 -0.00442 -0.00074 -0.00516 0.25188 D7 2.42834 -0.00011 -0.00477 -0.00136 -0.00613 2.42221 D8 -1.86297 -0.00003 -0.00486 -0.00086 -0.00573 -1.86870 D9 2.32997 -0.00004 0.04633 -0.00463 0.04170 2.37167 D10 0.20086 0.00007 0.04672 -0.00358 0.04314 0.24400 D11 -1.86208 0.00010 0.04681 -0.00359 0.04322 -1.81886 D12 -2.92242 -0.00008 -0.00362 -0.00206 -0.00568 -2.92810 D13 1.22368 -0.00007 -0.00365 -0.00267 -0.00632 1.21736 D14 -0.81152 -0.00008 -0.00378 -0.00254 -0.00632 -0.81784 D15 1.21496 0.00002 -0.00325 -0.00159 -0.00484 1.21012 D16 -0.92213 0.00003 -0.00328 -0.00220 -0.00548 -0.92761 D17 -2.95732 0.00001 -0.00341 -0.00207 -0.00548 -2.96281 D18 -0.82119 -0.00002 -0.00306 -0.00168 -0.00474 -0.82592 D19 -2.95827 -0.00001 -0.00309 -0.00229 -0.00538 -2.96365 D20 1.28972 -0.00003 -0.00322 -0.00216 -0.00538 1.28434 D21 3.07129 -0.00002 -0.00343 0.00222 -0.00121 3.07008 D22 -1.08948 0.00001 -0.00224 0.00146 -0.00078 -1.09025 D23 0.96028 -0.00000 -0.00267 0.00145 -0.00122 0.95906 D24 -1.11677 0.00001 -0.00391 0.00240 -0.00151 -1.11828 D25 1.00564 0.00004 -0.00272 0.00165 -0.00107 1.00457 D26 3.05540 0.00003 -0.00315 0.00163 -0.00152 3.05388 D27 1.01462 -0.00006 -0.00456 0.00099 -0.00357 1.01106 D28 3.13704 -0.00003 -0.00337 0.00023 -0.00313 3.13390 D29 -1.09639 -0.00005 -0.00380 0.00022 -0.00358 -1.09997 D30 -2.98758 0.00004 0.00639 0.00364 0.01003 -2.97755 D31 0.16592 0.00008 0.00668 0.00408 0.01076 0.17668 D32 -0.82199 0.00005 0.00647 0.00404 0.01051 -0.81149 D33 2.33151 0.00009 0.00676 0.00447 0.01123 2.34274 D34 1.16598 0.00003 0.00670 0.00389 0.01059 1.17657 D35 -1.96371 0.00007 0.00699 0.00433 0.01132 -1.95239 D36 3.03950 0.00010 0.00291 -0.00046 0.00245 3.04194 D37 -1.06387 -0.00004 -0.00166 -0.00159 -0.00326 -1.06712 D38 1.00657 -0.00002 -0.00157 -0.00131 -0.00288 1.00369 D39 0.91492 0.00010 0.00218 0.00036 0.00254 0.91746 D40 3.09474 -0.00004 -0.00239 -0.00077 -0.00317 3.09158 D41 -1.11801 -0.00002 -0.00230 -0.00049 -0.00279 -1.12079 D42 -1.13075 0.00006 0.00302 0.00007 0.00310 -1.12765 D43 1.04907 -0.00008 -0.00155 -0.00105 -0.00260 1.04647 D44 3.11951 -0.00006 -0.00146 -0.00078 -0.00223 3.11728 D45 -3.12004 0.00002 0.00071 0.00035 0.00106 -3.11898 D46 0.01015 -0.00002 0.00043 -0.00006 0.00037 0.01051 D47 -1.20226 -0.00012 -0.08190 -0.00006 -0.08196 -1.28423 D48 1.92602 -0.00008 -0.07968 -0.00036 -0.08004 1.84598 D49 2.92389 -0.00008 -0.07760 0.00067 -0.07692 2.84697 D50 -0.23101 -0.00004 -0.07538 0.00037 -0.07500 -0.30601 D51 0.84241 -0.00004 -0.07779 0.00001 -0.07778 0.76463 D52 -2.31249 -0.00001 -0.07557 -0.00029 -0.07586 -2.38835 D53 2.97992 -0.00013 0.00515 0.00023 0.00540 2.98532 D54 -1.31577 -0.00009 0.00915 0.00011 0.00926 -1.30651 D55 -1.15780 0.00011 0.00132 -0.00018 0.00113 -1.15667 D56 0.82970 0.00014 0.00531 -0.00031 0.00499 0.83469 D57 0.91122 -0.00002 0.00341 0.00058 0.00399 0.91520 D58 2.89871 0.00002 0.00740 0.00045 0.00785 2.90656 D59 3.11428 0.00005 0.00195 -0.00108 0.00086 3.11515 D60 -0.01430 0.00001 -0.00022 -0.00079 -0.00100 -0.01530 Item Value Threshold Converged? Maximum Force 0.000516 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.173452 0.010000 NO RMS Displacement 0.036859 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350633 0.000000 3 C 1.516467 2.356183 0.000000 4 O 1.213005 2.270475 2.425309 0.000000 5 C 2.397509 1.447928 3.718391 2.730152 0.000000 6 C 2.523727 3.693914 1.525955 2.833768 4.911285 7 C 3.536222 2.403233 4.632450 3.996367 1.523883 8 C 3.859890 4.876953 2.522483 4.294603 6.205925 9 C 4.833074 3.787568 6.072713 5.040597 2.537661 10 O 4.892451 6.019535 3.713192 5.094574 7.278407 11 O 4.317101 5.104636 2.845037 4.971904 6.504561 12 C 5.995584 4.912552 7.087506 6.293803 3.872692 13 N 5.363442 4.256406 6.609423 5.582738 2.975224 14 O 6.181971 5.282446 7.228681 6.389925 4.368153 15 O 6.908062 5.719125 7.919673 7.307602 4.740611 16 H 2.141815 2.498341 1.094722 3.196146 3.916073 17 H 2.131198 2.700617 1.096944 3.034646 4.039786 18 H 2.455334 2.078788 3.942073 2.278456 1.092511 19 H 2.990749 2.064051 4.248973 3.282496 1.091980 20 H 2.876676 4.009941 2.182549 3.031551 5.125722 21 H 2.680393 3.992066 2.165247 2.565069 5.017713 22 H 3.571012 2.667830 4.546696 4.005979 2.155979 23 H 3.905932 2.603993 4.743063 4.616003 2.154236 24 H 4.890095 4.085460 6.253889 4.834022 2.740988 25 H 5.683444 6.741406 4.391708 5.971633 8.053893 26 H 6.228323 5.194696 7.535982 6.319482 3.843747 27 H 5.785233 4.552655 6.881484 6.183970 3.477590 28 H 7.043218 6.110188 8.006044 7.308637 5.266993 6 7 8 9 10 6 C 0.000000 7 C 5.982467 0.000000 8 C 1.511548 7.117250 0.000000 9 C 7.342457 1.544291 8.559597 0.000000 10 O 2.370621 8.303232 1.355919 9.694992 0.000000 11 O 2.431499 7.198270 1.211995 8.705881 2.252301 12 C 8.430448 2.509910 9.524216 1.531284 10.729210 13 N 7.855377 2.468541 9.124123 1.459635 10.212899 14 O 8.500153 3.033971 9.531688 2.398856 10.726764 15 O 9.324975 3.373171 10.372492 2.434629 11.609639 16 H 2.182811 4.783514 2.874067 6.239399 4.048464 17 H 2.162908 4.630310 2.681224 6.128941 3.994107 18 H 4.895358 2.182944 6.279870 2.842070 7.245904 19 H 5.372343 2.168559 6.699126 2.776334 7.706172 20 H 1.095659 6.368048 2.133335 7.644918 2.536194 21 H 1.096551 6.089401 2.128566 7.357825 2.682980 22 H 5.866764 1.095262 6.903292 2.171849 8.114100 23 H 6.202776 1.097891 7.209284 2.168903 8.453703 24 H 7.377795 2.157697 8.667729 1.097144 9.725566 25 H 3.199950 8.991847 1.876653 10.426411 0.975885 26 H 8.729456 3.352260 10.038252 2.039995 11.094616 27 H 8.217227 2.772398 9.396483 2.026949 10.538044 28 H 9.309346 3.858943 10.269489 3.229991 11.493747 11 12 13 14 15 11 O 0.000000 12 C 9.517038 0.000000 13 N 9.334964 2.489364 0.000000 14 O 9.491118 1.354350 3.662625 0.000000 15 O 10.296908 1.211529 2.828168 2.255183 0.000000 16 H 3.013073 7.244285 6.597734 7.550760 7.943549 17 H 2.599741 6.943660 6.852276 6.936202 7.774298 18 H 6.714182 4.203899 3.418492 4.480651 5.219416 19 H 7.059849 4.214660 2.634515 4.967343 4.906502 20 H 3.177945 8.855351 7.975980 9.049372 9.721206 21 H 3.067628 8.443065 7.982999 8.380506 9.431178 22 H 6.905830 2.681831 3.408694 2.692910 3.673106 23 H 7.157294 2.775090 2.713306 3.493457 3.291629 24 H 8.921699 2.133751 2.084795 2.531162 3.179462 25 H 2.278052 11.389974 10.977607 11.355444 12.242854 26 H 10.288973 2.745281 1.018998 3.871916 2.945412 27 H 9.503656 2.591228 1.020656 3.908278 2.527694 28 H 10.145944 1.881078 4.353011 0.976490 2.291484 16 17 18 19 20 16 H 0.000000 17 H 1.742806 0.000000 18 H 4.384666 4.290739 0.000000 19 H 4.240942 4.751301 1.777988 0.000000 20 H 2.507148 3.079412 5.101748 5.381384 0.000000 21 H 3.080758 2.592981 4.769629 5.584209 1.742006 22 H 4.868540 4.318264 2.504814 3.069218 6.419917 23 H 4.664002 4.695806 3.077682 2.519473 6.583982 24 H 6.580889 6.345980 2.600349 3.069587 7.668076 25 H 4.639252 4.506942 8.073473 8.508411 3.449572 26 H 7.566732 7.790350 4.098087 3.484685 8.821440 27 H 6.731572 7.073446 4.137986 3.100365 8.354336 28 H 8.292306 7.636327 5.439424 5.840853 9.899077 21 22 23 24 25 21 H 0.000000 22 H 5.866339 0.000000 23 H 6.485052 1.765802 0.000000 24 H 7.237871 2.511212 3.063195 0.000000 25 H 3.538527 8.753900 9.077971 10.500427 0.000000 26 H 8.792265 4.182045 3.676358 2.322513 11.883124 27 H 8.456899 3.718285 2.604111 2.916935 11.253600 28 H 9.211084 3.492477 4.137811 3.450765 12.080292 26 27 28 26 H 0.000000 27 H 1.619259 0.000000 28 H 4.483111 4.439716 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311885 -0.608461 0.215697 2 8 0 0.207629 -0.373214 -0.525577 3 6 0 2.508120 0.113054 -0.374310 4 8 0 1.333890 -1.284502 1.222607 5 6 0 -1.044358 -0.943440 -0.074060 6 6 0 3.824678 -0.373942 0.224061 7 6 0 -2.121260 0.126619 -0.206248 8 6 0 4.984242 0.528380 -0.130908 9 6 0 -3.517317 -0.423699 0.158454 10 8 0 6.169099 -0.022536 0.231200 11 8 0 4.906552 1.616694 -0.658610 12 6 0 -4.533961 0.721349 0.147044 13 7 0 -3.887686 -1.513227 -0.739483 14 8 0 -4.397239 1.541320 1.216258 15 8 0 -5.365099 0.898257 -0.716503 16 1 0 2.492455 0.003297 -1.463403 17 1 0 2.385893 1.187297 -0.188979 18 1 0 -0.929108 -1.283823 0.957656 19 1 0 -1.269382 -1.803371 -0.708335 20 1 0 4.061413 -1.394712 -0.096021 21 1 0 3.748756 -0.424779 1.316799 22 1 0 -1.880627 0.975322 0.442903 23 1 0 -2.139448 0.500970 -1.238186 24 1 0 -3.477252 -0.816484 1.182095 25 1 0 6.854511 0.627955 -0.012568 26 1 0 -4.736610 -1.961640 -0.398002 27 1 0 -4.143705 -1.111806 -1.642287 28 1 0 -5.063914 2.247056 1.111318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7089683 0.1528044 0.1478449 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 965.1562061953 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809299644 A.U. after 12 cycles Convg = 0.9975D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000399586 RMS 0.000102044 Step number 47 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.84D-01 RLast= 2.09D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.87679 0.00014 0.00059 0.00179 0.00234 Eigenvalues --- 0.00366 0.00511 0.00695 0.01226 0.03387 Eigenvalues --- 0.03521 0.03818 0.03969 0.04059 0.04301 Eigenvalues --- 0.04473 0.04755 0.04923 0.05030 0.05261 Eigenvalues --- 0.05328 0.05399 0.05528 0.05698 0.06084 Eigenvalues --- 0.07159 0.08307 0.09171 0.09717 0.11800 Eigenvalues --- 0.12209 0.12717 0.13417 0.13635 0.14985 Eigenvalues --- 0.15912 0.16262 0.16567 0.16975 0.19433 Eigenvalues --- 0.20926 0.21324 0.22048 0.22433 0.23293 Eigenvalues --- 0.23688 0.25322 0.25753 0.27123 0.27559 Eigenvalues --- 0.28226 0.28690 0.29054 0.33350 0.33966 Eigenvalues --- 0.34163 0.34337 0.34375 0.34453 0.34490 Eigenvalues --- 0.34502 0.34560 0.35277 0.35617 0.37833 Eigenvalues --- 0.38303 0.43216 0.43961 0.45506 0.52536 Eigenvalues --- 0.58543 0.66037 0.76925 0.79241 0.90252 Eigenvalues --- 0.93458 0.94890 1.013941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.876794 Eigenvector: 1 R1 -0.03206 R2 -0.05854 R3 0.00145 R4 -0.00156 R5 -0.08701 R6 -0.00570 R7 0.05184 R8 -0.00491 R9 0.01053 R10 -0.03242 R11 -0.01581 R12 -0.00505 R13 0.01798 R14 0.02782 R15 -0.01211 R16 0.01729 R17 0.01101 R18 -0.03905 R19 0.02489 R20 -0.12320 R21 0.03668 R22 -0.07626 R23 0.02882 R24 -0.06890 R25 -0.01865 R26 -0.00382 R27 -0.11174 A1 -0.08044 A2 0.05298 A3 0.02164 A4 0.17491 A5 0.12991 A6 -0.01039 A7 -0.11238 A8 0.15612 A9 -0.07769 A10 -0.10876 A11 0.02049 A12 0.04322 A13 -0.09142 A14 -0.00302 A15 0.00013 A16 0.02743 A17 0.01201 A18 -0.02207 A19 -0.01846 A20 0.00209 A21 0.02165 A22 0.00573 A23 -0.01069 A24 0.00401 A25 -0.01748 A26 0.00141 A27 0.04063 A28 -0.01801 A29 0.01463 A30 -0.01381 A31 0.00013 A32 -0.06055 A33 -0.00220 A34 0.05522 A35 0.07494 A36 -0.00257 A37 -0.06440 A38 0.02934 A39 -0.16906 A40 0.16770 A41 0.00140 A42 -0.02396 A43 -0.01603 A44 -0.01977 A45 0.02598 D1 0.45138 D2 0.13071 D3 -0.36317 D4 -0.07938 D5 -0.27217 D6 -0.04119 D7 0.24260 D8 0.04982 D9 -0.12144 D10 -0.15594 D11 -0.16089 D12 0.15202 D13 0.15682 D14 0.17482 D15 -0.04598 D16 -0.04119 D17 -0.02318 D18 0.04246 D19 0.04725 D20 0.06526 D21 -0.04775 D22 -0.05033 D23 -0.08008 D24 0.01733 D25 0.01475 D26 -0.01500 D27 0.05062 D28 0.04804 D29 0.01829 D30 0.01057 D31 -0.07350 D32 -0.00792 D33 -0.09200 D34 0.01111 D35 -0.07297 D36 -0.02130 D37 0.03008 D38 -0.01599 D39 -0.02024 D40 0.03114 D41 -0.01493 D42 -0.02281 D43 0.02858 D44 -0.01749 D45 -0.03772 D46 0.04270 D47 -0.06953 D48 -0.06636 D49 -0.07457 D50 -0.07140 D51 -0.03780 D52 -0.03462 D53 0.07987 D54 0.03543 D55 0.05309 D56 0.00866 D57 0.05310 D58 0.00866 D59 -0.03421 D60 -0.03861 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88629 0.33528 -0.30691 0.11537 0.03299 DIIS coeff's: -0.03161 -0.02770 0.08156 -0.06534 0.02479 DIIS coeff's: -0.05425 -0.03743 0.00702 0.03995 Cosine: 0.914 > 0.500 Length: 1.052 GDIIS step was calculated using 14 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.02312269 RMS(Int)= 0.00020798 Iteration 2 RMS(Cart)= 0.00028570 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55233 0.00031 0.00016 0.00040 0.00056 2.55288 R2 2.86571 -0.00011 -0.00006 -0.00009 -0.00015 2.86556 R3 2.29225 -0.00004 -0.00003 -0.00005 -0.00008 2.29217 R4 2.73619 -0.00015 0.00005 -0.00033 -0.00028 2.73591 R5 2.88364 0.00006 0.00016 -0.00005 0.00011 2.88374 R6 2.06872 0.00002 0.00001 -0.00001 -0.00000 2.06872 R7 2.07292 -0.00003 -0.00011 0.00005 -0.00006 2.07286 R8 2.87972 0.00002 0.00019 0.00012 0.00031 2.88003 R9 2.06455 -0.00005 -0.00031 0.00007 -0.00024 2.06431 R10 2.06354 0.00003 0.00004 0.00001 0.00004 2.06359 R11 2.85641 -0.00003 -0.00000 -0.00004 -0.00004 2.85637 R12 2.07049 -0.00003 0.00003 -0.00009 -0.00006 2.07043 R13 2.07218 0.00003 0.00001 0.00006 0.00007 2.07225 R14 2.91829 0.00000 0.00051 -0.00000 0.00051 2.91879 R15 2.06974 0.00008 -0.00018 0.00004 -0.00015 2.06960 R16 2.07471 0.00002 0.00013 -0.00000 0.00012 2.07484 R17 2.56232 -0.00001 -0.00008 0.00010 0.00003 2.56234 R18 2.29034 -0.00003 -0.00005 0.00002 -0.00003 2.29031 R19 2.89371 0.00000 -0.00001 0.00037 0.00036 2.89407 R20 2.75831 -0.00016 -0.00078 -0.00008 -0.00086 2.75745 R21 2.07330 -0.00003 0.00019 0.00008 0.00027 2.07357 R22 1.84416 -0.00008 0.00001 -0.00006 -0.00004 1.84411 R23 2.55935 -0.00016 -0.00002 -0.00010 -0.00012 2.55923 R24 2.28946 -0.00008 -0.00015 -0.00001 -0.00016 2.28930 R25 1.92563 -0.00005 0.00003 -0.00008 -0.00005 1.92558 R26 1.92876 -0.00002 0.00001 -0.00003 -0.00002 1.92874 R27 1.84530 -0.00012 -0.00004 -0.00011 -0.00015 1.84514 A1 1.92680 -0.00012 -0.00026 -0.00036 -0.00062 1.92618 A2 2.17425 0.00018 0.00088 0.00004 0.00092 2.17517 A3 2.18196 -0.00007 -0.00060 0.00032 -0.00028 2.18168 A4 2.05692 0.00023 0.00193 0.00014 0.00207 2.05900 A5 1.95646 -0.00006 -0.00043 0.00020 -0.00024 1.95622 A6 1.90506 -0.00001 -0.00024 -0.00012 -0.00038 1.90469 A7 1.88842 0.00004 0.00031 0.00008 0.00039 1.88881 A8 1.95030 -0.00003 -0.00038 0.00013 -0.00026 1.95004 A9 1.92029 0.00004 0.00037 -0.00014 0.00023 1.92052 A10 1.83866 0.00003 0.00048 -0.00017 0.00032 1.83898 A11 1.88332 -0.00014 0.00108 0.00016 0.00123 1.88455 A12 1.90283 0.00004 -0.00002 0.00021 0.00019 1.90302 A13 1.88303 0.00011 -0.00128 -0.00032 -0.00159 1.88144 A14 1.95545 0.00004 0.00014 -0.00028 -0.00015 1.95531 A15 1.93581 -0.00002 -0.00080 0.00021 -0.00058 1.93523 A16 1.90171 -0.00003 0.00083 0.00002 0.00084 1.90256 A17 1.95980 0.00001 0.00011 -0.00002 0.00009 1.95989 A18 1.94893 0.00001 -0.00018 0.00013 -0.00006 1.94888 A19 1.92391 0.00001 0.00020 -0.00013 0.00007 1.92398 A20 1.89842 0.00000 0.00004 0.00016 0.00019 1.89861 A21 1.89105 -0.00004 -0.00022 -0.00016 -0.00038 1.89067 A22 1.83681 0.00000 0.00004 0.00003 0.00007 1.83688 A23 1.94780 -0.00003 -0.00039 -0.00021 -0.00060 1.94720 A24 1.91500 -0.00003 0.00035 -0.00031 0.00004 1.91503 A25 1.90993 0.00004 -0.00052 0.00037 -0.00016 1.90977 A26 1.91217 0.00002 -0.00017 0.00024 0.00007 1.91223 A27 1.90552 -0.00001 0.00031 -0.00005 0.00026 1.90578 A28 1.87183 0.00001 0.00045 -0.00002 0.00043 1.87227 A29 1.94453 -0.00002 0.00001 -0.00006 -0.00006 1.94447 A30 2.20075 0.00001 -0.00002 0.00002 0.00000 2.20075 A31 2.13783 0.00001 0.00001 0.00003 0.00005 2.13788 A32 1.90917 -0.00040 0.00016 -0.00033 -0.00017 1.90900 A33 1.92848 0.00012 0.00078 0.00007 0.00084 1.92931 A34 1.89115 -0.00003 -0.00157 -0.00007 -0.00162 1.88953 A35 1.96613 0.00025 0.00138 0.00011 0.00146 1.96759 A36 1.87434 0.00004 -0.00137 -0.00002 -0.00138 1.87296 A37 1.89231 0.00001 0.00047 0.00023 0.00070 1.89301 A38 1.85064 -0.00003 0.00000 -0.00003 -0.00003 1.85061 A39 1.96040 -0.00031 -0.00097 -0.00004 -0.00102 1.95938 A40 2.17726 0.00018 0.00071 0.00016 0.00086 2.17811 A41 2.14547 0.00013 0.00025 -0.00011 0.00013 2.14560 A42 1.91103 -0.00003 -0.00061 0.00017 -0.00045 1.91058 A43 1.89043 -0.00011 -0.00050 0.00043 -0.00007 1.89036 A44 1.83436 0.00000 -0.00125 -0.00015 -0.00140 1.83295 A45 1.85855 0.00001 0.00012 0.00009 0.00021 1.85877 D1 -3.09866 -0.00015 -0.00196 -0.00007 -0.00203 -3.10069 D2 0.02366 -0.00004 -0.00099 -0.00003 -0.00102 0.02264 D3 -2.90909 0.00013 0.00301 -0.00008 0.00293 -2.90616 D4 -0.73876 0.00004 0.00200 0.00015 0.00215 -0.73661 D5 1.25352 0.00009 0.00261 -0.00008 0.00253 1.25605 D6 0.25188 0.00001 0.00202 -0.00012 0.00190 0.25378 D7 2.42221 -0.00008 0.00101 0.00011 0.00112 2.42333 D8 -1.86870 -0.00003 0.00162 -0.00012 0.00150 -1.86720 D9 2.37167 0.00010 -0.03354 -0.00121 -0.03475 2.33692 D10 0.24400 0.00011 -0.03435 -0.00109 -0.03544 0.20856 D11 -1.81886 0.00006 -0.03460 -0.00105 -0.03565 -1.85451 D12 -2.92810 -0.00004 -0.00208 0.00031 -0.00177 -2.92987 D13 1.21736 -0.00006 -0.00207 0.00002 -0.00205 1.21531 D14 -0.81784 -0.00007 -0.00214 -0.00000 -0.00214 -0.81999 D15 1.21012 0.00005 -0.00112 0.00022 -0.00091 1.20921 D16 -0.92761 0.00003 -0.00112 -0.00007 -0.00119 -0.92879 D17 -2.96281 0.00001 -0.00119 -0.00009 -0.00128 -2.96409 D18 -0.82592 -0.00000 -0.00173 0.00045 -0.00128 -0.82721 D19 -2.96365 -0.00002 -0.00172 0.00016 -0.00156 -2.96521 D20 1.28434 -0.00003 -0.00179 0.00013 -0.00166 1.28268 D21 3.07008 0.00003 -0.00226 -0.00049 -0.00275 3.06733 D22 -1.09025 0.00001 -0.00249 -0.00055 -0.00304 -1.09329 D23 0.95906 0.00003 -0.00204 -0.00054 -0.00258 0.95648 D24 -1.11828 0.00001 -0.00150 -0.00030 -0.00180 -1.12008 D25 1.00457 -0.00000 -0.00174 -0.00035 -0.00209 1.00248 D26 3.05388 0.00002 -0.00129 -0.00034 -0.00163 3.05225 D27 1.01106 -0.00001 -0.00091 -0.00032 -0.00123 1.00982 D28 3.13390 -0.00003 -0.00114 -0.00038 -0.00152 3.13238 D29 -1.09997 -0.00001 -0.00070 -0.00037 -0.00107 -1.10103 D30 -2.97755 0.00001 -0.00083 0.00264 0.00181 -2.97574 D31 0.17668 0.00005 -0.00080 0.00324 0.00244 0.17912 D32 -0.81149 0.00003 -0.00096 0.00290 0.00193 -0.80955 D33 2.34274 0.00007 -0.00094 0.00350 0.00257 2.34531 D34 1.17657 0.00002 -0.00101 0.00293 0.00192 1.17849 D35 -1.95239 0.00006 -0.00098 0.00353 0.00255 -1.94984 D36 3.04194 -0.00014 -0.00298 -0.00014 -0.00313 3.03881 D37 -1.06712 -0.00002 -0.00065 -0.00019 -0.00083 -1.06796 D38 1.00369 0.00005 -0.00058 0.00009 -0.00048 1.00321 D39 0.91746 -0.00010 -0.00305 0.00023 -0.00283 0.91463 D40 3.09158 0.00002 -0.00072 0.00018 -0.00053 3.09105 D41 -1.12079 0.00009 -0.00064 0.00047 -0.00018 -1.12097 D42 -1.12765 -0.00012 -0.00368 0.00015 -0.00354 -1.13119 D43 1.04647 0.00001 -0.00135 0.00010 -0.00124 1.04523 D44 3.11728 0.00008 -0.00127 0.00038 -0.00089 3.11639 D45 -3.11898 0.00003 -0.00016 0.00047 0.00030 -3.11867 D46 0.01051 -0.00002 -0.00019 -0.00011 -0.00030 0.01021 D47 -1.28423 0.00034 0.03699 0.00003 0.03703 -1.24720 D48 1.84598 0.00006 0.03419 0.00032 0.03452 1.88050 D49 2.84697 0.00030 0.03496 0.00010 0.03507 2.88203 D50 -0.30601 0.00001 0.03216 0.00039 0.03255 -0.27346 D51 0.76463 0.00011 0.03449 -0.00024 0.03424 0.79887 D52 -2.38835 -0.00017 0.03169 0.00005 0.03173 -2.35662 D53 2.98532 0.00009 -0.00271 -0.00083 -0.00354 2.98178 D54 -1.30651 0.00002 -0.00478 -0.00069 -0.00547 -1.31198 D55 -1.15667 -0.00016 -0.00098 -0.00113 -0.00211 -1.15878 D56 0.83469 -0.00023 -0.00305 -0.00099 -0.00404 0.83066 D57 0.91520 0.00005 -0.00155 -0.00093 -0.00248 0.91273 D58 2.90656 -0.00002 -0.00361 -0.00079 -0.00441 2.90216 D59 3.11515 -0.00025 -0.00263 -0.00011 -0.00275 3.11240 D60 -0.01530 0.00003 0.00009 -0.00039 -0.00030 -0.01560 Item Value Threshold Converged? Maximum Force 0.000400 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.076923 0.010000 NO RMS Displacement 0.023085 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350928 0.000000 3 C 1.516388 2.355845 0.000000 4 O 1.212964 2.271249 2.425029 0.000000 5 C 2.399125 1.447781 3.718855 2.733804 0.000000 6 C 2.523507 3.693380 1.526012 2.833328 4.912143 7 C 3.526329 2.404324 4.625802 3.979910 1.524045 8 C 3.859942 4.876692 2.522588 4.294409 6.206905 9 C 4.826790 3.788095 6.068177 5.029704 2.537502 10 O 4.892261 6.018705 3.713120 5.094410 7.279026 11 O 4.317459 5.105119 2.845367 4.971688 6.505927 12 C 5.982926 4.913903 7.078713 6.270452 3.872604 13 N 5.367662 4.256341 6.610031 5.592619 2.976036 14 O 6.137893 5.258530 7.186531 6.333658 4.350745 15 O 6.913379 5.737726 7.931081 7.300281 4.752118 16 H 2.141471 2.496620 1.094721 3.195929 3.914110 17 H 2.131392 2.701632 1.096910 3.034165 4.041640 18 H 2.453872 2.078700 3.942787 2.275035 1.092384 19 H 3.005376 2.062778 4.255416 3.310487 1.092002 20 H 2.875412 4.007798 2.182533 3.030075 5.124302 21 H 2.681049 3.992969 2.165375 2.565544 5.021073 22 H 3.550920 2.670619 4.535584 3.969458 2.156089 23 H 3.897875 2.604141 4.735131 4.604715 2.154313 24 H 4.881276 4.084603 6.248653 4.818086 2.739059 25 H 5.683384 6.740817 4.391695 5.971497 8.054666 26 H 6.230960 5.193361 7.535666 6.327449 3.842792 27 H 5.793770 4.557143 6.885795 6.197884 3.482501 28 H 7.001163 6.090427 7.965863 7.252413 5.252881 6 7 8 9 10 6 C 0.000000 7 C 5.972656 0.000000 8 C 1.511526 7.108774 0.000000 9 C 7.335614 1.544559 8.553645 0.000000 10 O 2.370568 8.293727 1.355932 9.688151 0.000000 11 O 2.431467 7.191657 1.211979 8.701277 2.252329 12 C 8.415738 2.510130 9.511175 1.531476 10.713988 13 N 7.860395 2.469111 9.125753 1.459181 10.217483 14 O 8.448603 3.011814 9.481584 2.398156 10.672783 15 O 9.330976 3.387918 10.380522 2.435269 11.616115 16 H 2.182675 4.785524 2.873558 6.240326 4.047340 17 H 2.163098 4.620395 2.682074 6.122298 3.995064 18 H 4.892903 2.182888 6.281225 2.842399 7.244092 19 H 5.386031 2.168302 6.708087 2.774938 7.718314 20 H 1.095625 6.360920 2.133433 7.639463 2.535567 21 H 1.096587 6.074006 2.128293 7.347373 2.683482 22 H 5.846095 1.095183 6.888121 2.172075 8.094673 23 H 6.194703 1.097956 7.199256 2.169378 8.445147 24 H 7.367886 2.156827 8.661297 1.097288 9.716117 25 H 3.199871 8.983030 1.876629 10.420064 0.975862 26 H 8.733067 3.352265 10.039196 2.039269 11.098081 27 H 8.227308 2.775632 9.401404 2.026493 10.547520 28 H 9.258149 3.841938 10.219180 3.229561 11.438935 11 12 13 14 15 11 O 0.000000 12 C 9.507011 0.000000 13 N 9.332029 2.490358 0.000000 14 O 9.445855 1.354286 3.666985 0.000000 15 O 10.307390 1.211445 2.826400 2.255134 0.000000 16 H 3.013367 7.248072 6.598628 7.522770 7.970903 17 H 2.600604 6.930297 6.846171 6.890797 7.778190 18 H 6.720174 4.202931 3.420302 4.468430 5.224870 19 H 7.063405 4.214351 2.634311 4.954245 4.916104 20 H 3.178601 8.844802 7.985573 9.001574 9.733860 21 H 3.066563 8.418696 7.989239 8.318148 9.424570 22 H 6.898164 2.680769 3.408934 2.662090 3.687368 23 H 7.144899 2.777231 2.713848 3.467110 3.316229 24 H 8.919925 2.132985 2.085017 2.541427 3.171857 25 H 2.278070 11.375732 10.980182 11.302626 12.250350 26 H 10.286183 2.747080 1.018973 3.887750 2.934635 27 H 9.501386 2.590921 1.020645 3.905764 2.530370 28 H 10.100561 1.881108 4.357186 0.976408 2.291687 16 17 18 19 20 16 H 0.000000 17 H 1.742988 0.000000 18 H 4.379241 4.301714 0.000000 19 H 4.239232 4.753744 1.778437 0.000000 20 H 2.507295 3.079579 5.089197 5.396349 0.000000 21 H 3.080816 2.592621 4.772419 5.604811 1.742055 22 H 4.871709 4.308270 2.504032 3.069014 6.400118 23 H 4.668391 4.676264 3.077544 2.519443 6.584588 24 H 6.578136 6.344982 2.598823 3.066608 7.654206 25 H 4.638231 4.508023 8.073816 8.518166 3.449209 26 H 7.565851 7.785098 4.097558 3.482576 8.828162 27 H 6.739686 7.065621 4.142716 3.105328 8.373696 28 H 8.269170 7.590954 5.428935 5.830292 9.853286 21 22 23 24 25 21 H 0.000000 22 H 5.834619 0.000000 23 H 6.469905 1.766074 0.000000 24 H 7.226060 2.510224 3.062840 0.000000 25 H 3.538633 8.737457 9.068271 10.493010 0.000000 26 H 8.797761 4.181659 3.677362 2.321556 11.884968 27 H 8.465678 3.720383 2.608221 2.916693 11.259933 28 H 9.146348 3.468548 4.116908 3.457760 12.026402 26 27 28 26 H 0.000000 27 H 1.618360 0.000000 28 H 4.497603 4.437741 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306559 -0.605986 0.223364 2 8 0 0.207795 -0.400949 -0.535375 3 6 0 2.505111 0.098059 -0.382627 4 8 0 1.323172 -1.246072 1.253556 5 6 0 -1.047124 -0.959665 -0.078117 6 6 0 3.818536 -0.365664 0.240743 7 6 0 -2.117446 0.117186 -0.210465 8 6 0 4.979240 0.525251 -0.138397 9 6 0 -3.516366 -0.424540 0.157253 10 8 0 6.162571 -0.012068 0.248343 11 8 0 4.903454 1.595330 -0.702383 12 6 0 -4.525408 0.727502 0.150070 13 7 0 -3.895905 -1.512201 -0.738378 14 8 0 -4.349696 1.570034 1.195707 15 8 0 -5.379962 0.892796 -0.692555 16 1 0 2.497068 -0.049202 -1.467369 17 1 0 2.379526 1.177701 -0.234932 18 1 0 -0.931484 -1.297780 0.954166 19 1 0 -1.279715 -1.819351 -0.710027 20 1 0 4.058371 -1.396769 -0.041562 21 1 0 3.735986 -0.377829 1.334151 22 1 0 -1.870678 0.965151 0.437213 23 1 0 -2.134668 0.489867 -1.243093 24 1 0 -3.475152 -0.816139 1.181456 25 1 0 6.848736 0.630572 -0.013379 26 1 0 -4.745044 -1.956548 -0.392222 27 1 0 -4.156459 -1.109562 -1.639327 28 1 0 -5.012430 2.279872 1.094278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7047587 0.1531402 0.1482498 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 965.5003712832 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809315358 A.U. after 11 cycles Convg = 0.7864D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000128391 RMS 0.000036697 Step number 48 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.05D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.88349 0.00015 0.00049 0.00174 0.00231 Eigenvalues --- 0.00365 0.00422 0.00696 0.01212 0.03439 Eigenvalues --- 0.03493 0.03798 0.03969 0.04051 0.04308 Eigenvalues --- 0.04480 0.04747 0.04944 0.05046 0.05249 Eigenvalues --- 0.05331 0.05397 0.05522 0.05688 0.06095 Eigenvalues --- 0.07225 0.08280 0.09146 0.09715 0.11797 Eigenvalues --- 0.12209 0.12691 0.13375 0.13626 0.14939 Eigenvalues --- 0.15905 0.16266 0.16539 0.16955 0.19310 Eigenvalues --- 0.20924 0.21283 0.21977 0.22419 0.23314 Eigenvalues --- 0.23687 0.25313 0.25762 0.27123 0.27549 Eigenvalues --- 0.28234 0.28630 0.29045 0.33277 0.33955 Eigenvalues --- 0.34172 0.34338 0.34365 0.34454 0.34494 Eigenvalues --- 0.34507 0.34561 0.35125 0.35644 0.37741 Eigenvalues --- 0.38286 0.43332 0.43937 0.45320 0.53544 Eigenvalues --- 0.59546 0.65972 0.76988 0.78381 0.90240 Eigenvalues --- 0.93432 0.95001 1.008261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.883487 Eigenvector: 1 R1 -0.02499 R2 -0.06177 R3 0.00022 R4 -0.00758 R5 -0.08742 R6 -0.00504 R7 0.05130 R8 -0.00431 R9 0.01038 R10 -0.03279 R11 -0.01665 R12 -0.00519 R13 0.01913 R14 0.02719 R15 -0.01151 R16 0.01770 R17 0.00953 R18 -0.04105 R19 0.02743 R20 -0.12676 R21 0.03739 R22 -0.07879 R23 0.02194 R24 -0.06971 R25 -0.01950 R26 -0.00359 R27 -0.11485 A1 -0.08379 A2 0.05534 A3 0.02294 A4 0.17847 A5 0.12924 A6 -0.01081 A7 -0.11182 A8 0.15673 A9 -0.07760 A10 -0.10868 A11 0.02039 A12 0.04478 A13 -0.09114 A14 -0.00514 A15 0.00094 A16 0.02707 A17 0.01298 A18 -0.02209 A19 -0.01853 A20 0.00185 A21 0.02069 A22 0.00597 A23 -0.01181 A24 0.00276 A25 -0.01622 A26 0.00221 A27 0.04097 A28 -0.01799 A29 0.01431 A30 -0.01235 A31 -0.00098 A32 -0.06394 A33 0.00023 A34 0.05336 A35 0.07521 A36 -0.00151 A37 -0.06305 A38 0.02937 A39 -0.16912 A40 0.16679 A41 0.00233 A42 -0.02443 A43 -0.01827 A44 -0.01941 A45 0.02605 D1 0.44964 D2 0.12899 D3 -0.36289 D4 -0.07937 D5 -0.27199 D6 -0.04119 D7 0.24233 D8 0.04971 D9 -0.12248 D10 -0.15541 D11 -0.16090 D12 0.15231 D13 0.15672 D14 0.17450 D15 -0.04475 D16 -0.04035 D17 -0.02257 D18 0.04310 D19 0.04751 D20 0.06529 D21 -0.04721 D22 -0.05038 D23 -0.08009 D24 0.01851 D25 0.01534 D26 -0.01437 D27 0.05043 D28 0.04726 D29 0.01755 D30 0.01132 D31 -0.07215 D32 -0.00671 D33 -0.09017 D34 0.01198 D35 -0.07149 D36 -0.02291 D37 0.02804 D38 -0.01605 D39 -0.02008 D40 0.03087 D41 -0.01323 D42 -0.02335 D43 0.02760 D44 -0.01650 D45 -0.03740 D46 0.04245 D47 -0.06571 D48 -0.06624 D49 -0.07155 D50 -0.07208 D51 -0.03727 D52 -0.03779 D53 0.08045 D54 0.03508 D55 0.05136 D56 0.00599 D57 0.05372 D58 0.00834 D59 -0.03794 D60 -0.03899 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91069 0.25863 -0.02383 -0.20157 0.07990 DIIS coeff's: 0.01123 -0.00511 -0.03449 0.12739 -0.07523 DIIS coeff's: -0.00021 -0.01591 -0.04157 -0.00026 0.01034 Cosine: 0.557 > 0.500 Length: 1.768 GDIIS step was calculated using 15 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00959590 RMS(Int)= 0.00003488 Iteration 2 RMS(Cart)= 0.00004941 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55288 0.00010 0.00016 0.00023 0.00039 2.55327 R2 2.86556 -0.00005 -0.00008 -0.00005 -0.00014 2.86542 R3 2.29217 -0.00004 -0.00004 -0.00003 -0.00008 2.29209 R4 2.73591 -0.00013 -0.00010 -0.00031 -0.00042 2.73549 R5 2.88374 0.00003 0.00011 -0.00002 0.00009 2.88384 R6 2.06872 0.00001 -0.00000 -0.00001 -0.00002 2.06871 R7 2.07286 -0.00001 -0.00008 0.00007 -0.00001 2.07285 R8 2.88003 0.00003 0.00006 0.00012 0.00018 2.88021 R9 2.06431 0.00002 -0.00012 0.00009 -0.00004 2.06427 R10 2.06359 -0.00001 0.00002 -0.00003 -0.00001 2.06358 R11 2.85637 -0.00002 0.00002 -0.00004 -0.00002 2.85634 R12 2.07043 -0.00001 0.00004 -0.00010 -0.00006 2.07037 R13 2.07225 0.00002 0.00002 0.00005 0.00007 2.07232 R14 2.91879 0.00002 0.00016 0.00007 0.00023 2.91902 R15 2.06960 0.00002 -0.00007 0.00006 -0.00000 2.06959 R16 2.07484 -0.00001 0.00006 -0.00005 0.00002 2.07485 R17 2.56234 -0.00001 -0.00010 0.00010 -0.00001 2.56234 R18 2.29031 -0.00001 -0.00005 0.00003 -0.00002 2.29029 R19 2.89407 0.00003 0.00000 0.00017 0.00017 2.89424 R20 2.75745 -0.00008 -0.00039 0.00001 -0.00038 2.75708 R21 2.07357 -0.00000 0.00004 -0.00001 0.00003 2.07360 R22 1.84411 -0.00005 0.00003 -0.00007 -0.00004 1.84407 R23 2.55923 -0.00003 -0.00029 0.00004 -0.00025 2.55898 R24 2.28930 -0.00002 -0.00000 -0.00000 -0.00001 2.28929 R25 1.92558 -0.00002 0.00003 -0.00006 -0.00002 1.92556 R26 1.92874 -0.00001 0.00004 -0.00006 -0.00002 1.92872 R27 1.84514 -0.00007 0.00002 -0.00011 -0.00009 1.84506 A1 1.92618 0.00001 0.00000 -0.00012 -0.00012 1.92606 A2 2.17517 -0.00002 0.00021 -0.00008 0.00012 2.17529 A3 2.18168 0.00001 -0.00019 0.00020 0.00000 2.18169 A4 2.05900 -0.00012 0.00057 -0.00012 0.00046 2.05945 A5 1.95622 -0.00003 -0.00030 0.00021 -0.00010 1.95612 A6 1.90469 -0.00001 -0.00017 0.00001 -0.00018 1.90451 A7 1.88881 0.00002 0.00025 -0.00008 0.00017 1.88898 A8 1.95004 -0.00003 -0.00025 0.00019 -0.00007 1.94997 A9 1.92052 0.00002 0.00007 -0.00019 -0.00011 1.92040 A10 1.83898 0.00002 0.00050 -0.00018 0.00032 1.83930 A11 1.88455 0.00005 0.00049 0.00036 0.00085 1.88540 A12 1.90302 -0.00002 0.00017 -0.00016 0.00001 1.90303 A13 1.88144 0.00001 -0.00037 -0.00019 -0.00056 1.88088 A14 1.95531 -0.00005 -0.00016 -0.00031 -0.00047 1.95484 A15 1.93523 -0.00000 -0.00029 0.00009 -0.00019 1.93504 A16 1.90256 0.00001 0.00015 0.00021 0.00036 1.90292 A17 1.95989 -0.00001 0.00008 -0.00007 0.00001 1.95990 A18 1.94888 0.00002 -0.00003 0.00024 0.00021 1.94908 A19 1.92398 0.00001 0.00002 -0.00027 -0.00025 1.92373 A20 1.89861 0.00000 0.00005 0.00022 0.00027 1.89889 A21 1.89067 -0.00002 -0.00019 -0.00019 -0.00038 1.89029 A22 1.83688 -0.00000 0.00007 0.00006 0.00013 1.83702 A23 1.94720 0.00002 -0.00014 -0.00002 -0.00017 1.94703 A24 1.91503 -0.00000 0.00005 -0.00010 -0.00005 1.91498 A25 1.90977 -0.00002 -0.00015 0.00003 -0.00012 1.90966 A26 1.91223 -0.00001 -0.00020 0.00017 -0.00003 1.91221 A27 1.90578 -0.00000 0.00023 -0.00011 0.00011 1.90589 A28 1.87227 0.00001 0.00023 0.00004 0.00027 1.87253 A29 1.94447 -0.00000 0.00004 0.00001 0.00005 1.94452 A30 2.20075 0.00001 -0.00001 0.00002 0.00000 2.20076 A31 2.13788 -0.00001 -0.00003 -0.00003 -0.00006 2.13782 A32 1.90900 -0.00006 0.00008 -0.00031 -0.00025 1.90874 A33 1.92931 0.00002 0.00020 0.00011 0.00028 1.92959 A34 1.88953 -0.00001 -0.00063 0.00010 -0.00051 1.88902 A35 1.96759 0.00004 0.00019 0.00018 0.00032 1.96791 A36 1.87296 -0.00000 -0.00021 -0.00006 -0.00027 1.87269 A37 1.89301 0.00001 0.00040 -0.00002 0.00038 1.89339 A38 1.85061 -0.00002 0.00001 -0.00003 -0.00003 1.85059 A39 1.95938 -0.00004 -0.00003 -0.00006 -0.00010 1.95928 A40 2.17811 0.00003 -0.00012 0.00017 0.00003 2.17815 A41 2.14560 0.00001 0.00017 -0.00010 0.00005 2.14565 A42 1.91058 -0.00003 -0.00023 0.00009 -0.00014 1.91045 A43 1.89036 -0.00005 -0.00033 0.00007 -0.00026 1.89010 A44 1.83295 0.00002 -0.00025 -0.00007 -0.00032 1.83263 A45 1.85877 -0.00002 0.00007 -0.00002 0.00005 1.85882 D1 -3.10069 -0.00012 -0.00126 0.00005 -0.00121 -3.10190 D2 0.02264 -0.00005 -0.00076 -0.00012 -0.00088 0.02177 D3 -2.90616 0.00009 0.00327 -0.00091 0.00236 -2.90381 D4 -0.73661 0.00003 0.00257 -0.00051 0.00206 -0.73455 D5 1.25605 0.00007 0.00320 -0.00075 0.00244 1.25849 D6 0.25378 0.00002 0.00275 -0.00073 0.00201 0.25579 D7 2.42333 -0.00005 0.00204 -0.00033 0.00172 2.42505 D8 -1.86720 -0.00001 0.00267 -0.00057 0.00210 -1.86509 D9 2.33692 0.00002 -0.01476 -0.00182 -0.01658 2.32034 D10 0.20856 0.00006 -0.01497 -0.00156 -0.01653 0.19204 D11 -1.85451 0.00005 -0.01504 -0.00161 -0.01665 -1.87115 D12 -2.92987 -0.00003 0.00044 -0.00001 0.00044 -2.92943 D13 1.21531 -0.00004 0.00034 -0.00042 -0.00007 1.21523 D14 -0.81999 -0.00005 0.00026 -0.00048 -0.00021 -0.82019 D15 1.20921 0.00002 0.00113 -0.00032 0.00080 1.21001 D16 -0.92879 0.00001 0.00103 -0.00074 0.00029 -0.92851 D17 -2.96409 0.00000 0.00095 -0.00079 0.00015 -2.96394 D18 -0.82721 -0.00000 0.00061 -0.00010 0.00052 -0.82669 D19 -2.96521 -0.00001 0.00051 -0.00052 -0.00000 -2.96521 D20 1.28268 -0.00003 0.00043 -0.00057 -0.00014 1.28254 D21 3.06733 0.00003 -0.00019 0.00084 0.00065 3.06798 D22 -1.09329 0.00002 -0.00051 0.00097 0.00047 -1.09283 D23 0.95648 0.00003 -0.00028 0.00098 0.00069 0.95717 D24 -1.12008 0.00000 0.00024 0.00069 0.00093 -1.11915 D25 1.00248 0.00000 -0.00007 0.00082 0.00075 1.00323 D26 3.05225 0.00000 0.00015 0.00082 0.00097 3.05322 D27 1.00982 -0.00001 0.00012 0.00080 0.00093 1.01075 D28 3.13238 -0.00002 -0.00019 0.00094 0.00075 3.13313 D29 -1.10103 -0.00001 0.00003 0.00094 0.00097 -1.10006 D30 -2.97574 0.00002 0.00102 0.00370 0.00472 -2.97102 D31 0.17912 0.00004 0.00120 0.00392 0.00513 0.18424 D32 -0.80955 0.00004 0.00107 0.00412 0.00519 -0.80436 D33 2.34531 0.00006 0.00125 0.00435 0.00560 2.35090 D34 1.17849 0.00003 0.00108 0.00421 0.00529 1.18378 D35 -1.94984 0.00005 0.00126 0.00443 0.00570 -1.94414 D36 3.03881 -0.00002 -0.00087 0.00036 -0.00052 3.03829 D37 -1.06796 0.00000 -0.00055 0.00044 -0.00010 -1.06806 D38 1.00321 0.00002 -0.00032 0.00054 0.00022 1.00343 D39 0.91463 -0.00002 -0.00070 0.00038 -0.00033 0.91430 D40 3.09105 0.00000 -0.00038 0.00046 0.00010 3.09114 D41 -1.12097 0.00002 -0.00015 0.00057 0.00042 -1.12056 D42 -1.13119 -0.00003 -0.00099 0.00031 -0.00070 -1.13189 D43 1.04523 -0.00001 -0.00067 0.00039 -0.00028 1.04495 D44 3.11639 0.00001 -0.00045 0.00049 0.00005 3.11644 D45 -3.11867 0.00001 0.00007 0.00041 0.00048 -3.11819 D46 0.01021 -0.00000 -0.00010 0.00020 0.00010 0.01031 D47 -1.24720 0.00009 0.01179 0.00015 0.01195 -1.23525 D48 1.88050 0.00001 0.01053 0.00017 0.01072 1.89122 D49 2.88203 0.00008 0.01144 0.00011 0.01155 2.89358 D50 -0.27346 0.00000 0.01018 0.00014 0.01032 -0.26314 D51 0.79887 0.00004 0.01100 0.00007 0.01106 0.80993 D52 -2.35662 -0.00004 0.00974 0.00009 0.00983 -2.34679 D53 2.98178 -0.00000 -0.00168 -0.00143 -0.00311 2.97867 D54 -1.31198 -0.00001 -0.00227 -0.00143 -0.00370 -1.31567 D55 -1.15878 -0.00003 -0.00137 -0.00163 -0.00300 -1.16178 D56 0.83066 -0.00005 -0.00197 -0.00162 -0.00359 0.82707 D57 0.91273 -0.00000 -0.00128 -0.00161 -0.00289 0.90984 D58 2.90216 -0.00002 -0.00187 -0.00161 -0.00347 2.89868 D59 3.11240 -0.00006 -0.00134 -0.00003 -0.00138 3.11102 D60 -0.01560 0.00002 -0.00013 -0.00006 -0.00017 -0.01577 Item Value Threshold Converged? Maximum Force 0.000128 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.031193 0.010000 NO RMS Displacement 0.009591 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351134 0.000000 3 C 1.516316 2.355848 0.000000 4 O 1.212923 2.271472 2.424931 0.000000 5 C 2.399438 1.447560 3.718846 2.734540 0.000000 6 C 2.523399 3.693170 1.526062 2.833386 4.912028 7 C 3.521374 2.404968 4.623017 3.970881 1.524142 8 C 3.859799 4.876707 2.522630 4.294138 6.206965 9 C 4.822992 3.788509 6.065968 5.022204 2.537539 10 O 4.892236 6.018097 3.712809 5.095180 7.278740 11 O 4.317258 5.105927 2.845847 4.970453 6.506470 12 C 5.976224 4.914497 7.074589 6.257383 3.872589 13 N 5.369158 4.256987 6.610984 5.594832 2.976271 14 O 6.119889 5.250802 7.170525 6.308101 4.345501 15 O 6.912804 5.743742 7.933814 7.292985 4.755406 16 H 2.141274 2.495628 1.094713 3.196082 3.912850 17 H 2.131453 2.702859 1.096905 3.033508 4.042919 18 H 2.452637 2.078500 3.942544 2.272381 1.092365 19 H 3.011850 2.062174 4.258275 3.322624 1.091999 20 H 2.875419 4.006982 2.182701 3.030853 5.123352 21 H 2.680789 3.993078 2.165265 2.565075 5.021566 22 H 3.540555 2.671203 4.529709 3.950840 2.156135 23 H 3.894903 2.605248 4.733360 4.599047 2.154319 24 H 4.875825 4.084133 6.245241 4.807827 2.738695 25 H 5.683296 6.740421 4.391463 5.971857 8.054514 26 H 6.230788 5.192832 7.535327 6.327502 3.841707 27 H 5.798587 4.561057 6.890190 6.203134 3.485228 28 H 6.983538 6.083829 7.950215 7.226539 5.248449 6 7 8 9 10 6 C 0.000000 7 C 5.968130 0.000000 8 C 1.511513 7.105070 0.000000 9 C 7.331713 1.544680 8.550430 0.000000 10 O 2.370594 8.289610 1.355930 9.684525 0.000000 11 O 2.431449 7.188940 1.211969 8.698918 2.252281 12 C 8.408469 2.510078 9.504894 1.531567 10.707017 13 N 7.862427 2.469292 9.126982 1.458982 10.219238 14 O 8.427829 3.004664 9.461663 2.398044 10.651966 15 O 9.330972 3.392226 10.381647 2.435370 11.616604 16 H 2.182661 4.786610 2.873915 6.241084 4.045725 17 H 2.163058 4.617020 2.681819 6.119845 3.995475 18 H 4.890953 2.182625 6.280871 2.841556 7.242698 19 H 5.391700 2.168247 6.711966 2.775162 7.722753 20 H 1.095594 6.357628 2.133599 7.636425 2.533914 21 H 1.096626 6.066380 2.128029 7.340771 2.685612 22 H 5.835910 1.095181 6.880258 2.172161 8.085703 23 H 6.192504 1.097965 7.196797 2.169574 8.442850 24 H 7.361663 2.156564 8.656573 1.097304 9.710438 25 H 3.199849 8.979283 1.876593 10.416753 0.975840 26 H 8.733304 3.352138 10.039015 2.038993 11.098176 27 H 8.233438 2.777431 9.406251 2.026126 10.553327 28 H 9.237167 3.836209 10.198818 3.229463 11.417508 11 12 13 14 15 11 O 0.000000 12 C 9.502037 0.000000 13 N 9.332389 2.490536 0.000000 14 O 9.427492 1.354154 3.668205 0.000000 15 O 10.309793 1.211441 2.825528 2.255045 0.000000 16 H 3.016131 7.249894 6.600578 7.513359 7.980847 17 H 2.599488 6.924960 6.844866 6.874340 7.778392 18 H 6.721603 4.202015 3.419512 4.464746 5.225595 19 H 7.065863 4.214574 2.634847 4.950657 4.918914 20 H 3.180011 8.839487 7.989830 8.982414 9.736878 21 H 3.064539 8.406242 7.990368 8.291640 9.418328 22 H 6.892919 2.680471 3.408999 2.652353 3.691794 23 H 7.142241 2.777562 2.714112 3.458095 3.323386 24 H 8.916990 2.132873 2.085137 2.545191 3.169480 25 H 2.277974 11.369228 10.981480 11.282229 12.251373 26 H 10.285596 2.748539 1.018962 3.893328 2.932660 27 H 9.504625 2.589520 1.020634 3.903621 2.529245 28 H 10.081720 1.880995 4.358245 0.976362 2.291643 16 17 18 19 20 16 H 0.000000 17 H 1.743193 0.000000 18 H 4.376082 4.306594 0.000000 19 H 4.238422 4.755386 1.778649 0.000000 20 H 2.507346 3.079630 5.083058 5.402784 0.000000 21 H 3.080703 2.592341 4.772304 5.612895 1.742151 22 H 4.871965 4.303681 2.503923 3.068961 6.390411 23 H 4.672119 4.670452 3.077346 2.518911 6.585993 24 H 6.576433 6.343877 2.597423 3.066933 7.646732 25 H 4.637202 4.508212 8.073232 8.521830 3.448217 26 H 7.566362 7.783378 4.094781 3.481828 8.829961 27 H 6.746774 7.065426 4.143974 3.108491 8.384008 28 H 8.261283 7.574039 5.425694 5.827180 9.834588 21 22 23 24 25 21 H 0.000000 22 H 5.819251 0.000000 23 H 6.463912 1.766252 0.000000 24 H 7.217829 2.509721 3.062737 0.000000 25 H 3.539842 8.729590 9.065800 10.488089 0.000000 26 H 8.797145 4.181426 3.678056 2.320623 11.884812 27 H 8.469691 3.721605 2.610655 2.916337 11.264981 28 H 9.118582 3.460866 4.109277 3.460506 12.005291 26 27 28 26 H 0.000000 27 H 1.618143 0.000000 28 H 4.503064 4.435348 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303849 -0.603614 0.226439 2 8 0 0.208071 -0.413850 -0.540910 3 6 0 2.504034 0.091008 -0.386970 4 8 0 1.316881 -1.225131 1.267943 5 6 0 -1.047973 -0.966909 -0.080574 6 6 0 3.815557 -0.361978 0.248306 7 6 0 -2.115694 0.112532 -0.213941 8 6 0 4.977106 0.523464 -0.140882 9 6 0 -3.515337 -0.424556 0.158314 10 8 0 6.159835 -0.009772 0.253271 11 8 0 4.902407 1.586765 -0.717665 12 6 0 -4.521066 0.730496 0.150473 13 7 0 -3.899899 -1.513663 -0.733082 14 8 0 -4.331046 1.583110 1.185208 15 8 0 -5.383786 0.890367 -0.684838 16 1 0 2.499633 -0.074266 -1.469126 17 1 0 2.377709 1.172873 -0.257309 18 1 0 -0.932160 -1.302605 0.952458 19 1 0 -1.283889 -1.827337 -0.710231 20 1 0 4.056853 -1.397428 -0.016167 21 1 0 3.729129 -0.356077 1.341505 22 1 0 -1.865340 0.961628 0.430868 23 1 0 -2.133954 0.482089 -1.247683 24 1 0 -3.472500 -0.812907 1.183704 25 1 0 6.846502 0.629406 -0.015436 26 1 0 -4.747801 -1.956433 -0.381941 27 1 0 -4.164761 -1.112453 -1.633399 28 1 0 -4.991870 2.294589 1.083265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7033741 0.1533021 0.1484356 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 965.6760183636 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809318485 A.U. after 10 cycles Convg = 0.8780D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000107637 RMS 0.000027013 Step number 49 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 4.26D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.88811 0.00014 0.00037 0.00173 0.00222 Eigenvalues --- 0.00289 0.00365 0.00693 0.01121 0.03432 Eigenvalues --- 0.03630 0.03829 0.03967 0.04035 0.04346 Eigenvalues --- 0.04481 0.04771 0.05001 0.05103 0.05238 Eigenvalues --- 0.05335 0.05416 0.05525 0.05733 0.06116 Eigenvalues --- 0.07509 0.08377 0.09148 0.09711 0.11829 Eigenvalues --- 0.12219 0.12660 0.13343 0.13626 0.14872 Eigenvalues --- 0.15929 0.16267 0.16575 0.16964 0.19468 Eigenvalues --- 0.20918 0.21290 0.21961 0.22460 0.23346 Eigenvalues --- 0.23672 0.25335 0.25962 0.27123 0.27563 Eigenvalues --- 0.28254 0.28656 0.29055 0.33072 0.33950 Eigenvalues --- 0.34174 0.34313 0.34369 0.34456 0.34500 Eigenvalues --- 0.34528 0.34561 0.35005 0.35692 0.37739 Eigenvalues --- 0.38271 0.43338 0.43951 0.45332 0.53053 Eigenvalues --- 0.61443 0.66007 0.76967 0.79639 0.90080 Eigenvalues --- 0.93428 0.95106 1.003911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.888111 Eigenvector: 1 R1 -0.01883 R2 -0.06516 R3 -0.00214 R4 -0.01520 R5 -0.08838 R6 -0.00442 R7 0.05085 R8 -0.00383 R9 0.01061 R10 -0.03313 R11 -0.01725 R12 -0.00509 R13 0.02028 R14 0.02573 R15 -0.00963 R16 0.01773 R17 0.00648 R18 -0.04354 R19 0.02975 R20 -0.13001 R21 0.03631 R22 -0.08170 R23 0.01348 R24 -0.07075 R25 -0.01981 R26 -0.00335 R27 -0.11795 A1 -0.08616 A2 0.05603 A3 0.02471 A4 0.18080 A5 0.12907 A6 -0.01167 A7 -0.11121 A8 0.15751 A9 -0.07813 A10 -0.10838 A11 0.02045 A12 0.04565 A13 -0.09006 A14 -0.00743 A15 0.00163 A16 0.02683 A17 0.01428 A18 -0.02189 A19 -0.01897 A20 0.00146 A21 0.01966 A22 0.00623 A23 -0.01129 A24 0.00086 A25 -0.01531 A26 0.00228 A27 0.04083 A28 -0.01744 A29 0.01463 A30 -0.01073 A31 -0.00289 A32 -0.06994 A33 0.00289 A34 0.05253 A35 0.07667 A36 -0.00007 A37 -0.06185 A38 0.02952 A39 -0.16738 A40 0.16293 A41 0.00439 A42 -0.02319 A43 -0.02249 A44 -0.01875 A45 0.02669 D1 0.44886 D2 0.12768 D3 -0.36337 D4 -0.07973 D5 -0.27214 D6 -0.04114 D7 0.24250 D8 0.05008 D9 -0.12364 D10 -0.15439 D11 -0.16068 D12 0.15274 D13 0.15656 D14 0.17416 D15 -0.04350 D16 -0.03968 D17 -0.02208 D18 0.04385 D19 0.04767 D20 0.06527 D21 -0.04570 D22 -0.04973 D23 -0.07935 D24 0.01974 D25 0.01571 D26 -0.01391 D27 0.05022 D28 0.04619 D29 0.01657 D30 0.01225 D31 -0.07083 D32 -0.00491 D33 -0.08798 D34 0.01336 D35 -0.06971 D36 -0.02480 D37 0.02562 D38 -0.01596 D39 -0.01998 D40 0.03045 D41 -0.01114 D42 -0.02387 D43 0.02655 D44 -0.01503 D45 -0.03713 D46 0.04237 D47 -0.06145 D48 -0.06589 D49 -0.06732 D50 -0.07176 D51 -0.03633 D52 -0.04077 D53 0.08185 D54 0.03568 D55 0.04801 D56 0.00184 D57 0.05386 D58 0.00769 D59 -0.04215 D60 -0.03945 Cosine: 0.481 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.89052 -2.26114 0.26690 -0.12241 0.29309 DIIS coeff's: -0.02132 -0.03231 0.00773 -0.00968 0.06851 DIIS coeff's: -0.05427 0.03266 -0.01817 -0.03711 -0.00301 Cosine: 0.672 > 0.500 Length: 1.853 GDIIS step was calculated using 15 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00920600 RMS(Int)= 0.00004045 Iteration 2 RMS(Cart)= 0.00006382 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55327 0.00001 0.00020 0.00011 0.00031 2.55359 R2 2.86542 -0.00002 -0.00006 0.00001 -0.00005 2.86537 R3 2.29209 -0.00000 -0.00008 0.00003 -0.00005 2.29204 R4 2.73549 -0.00004 -0.00049 0.00008 -0.00041 2.73508 R5 2.88384 0.00001 0.00007 -0.00001 0.00006 2.88390 R6 2.06871 0.00001 -0.00006 0.00002 -0.00004 2.06867 R7 2.07285 -0.00001 0.00005 -0.00002 0.00002 2.07287 R8 2.88021 0.00003 0.00028 -0.00004 0.00024 2.88045 R9 2.06427 0.00003 0.00000 -0.00004 -0.00003 2.06424 R10 2.06358 -0.00003 -0.00003 -0.00008 -0.00010 2.06348 R11 2.85634 -0.00001 -0.00000 0.00007 0.00006 2.85641 R12 2.07037 -0.00001 -0.00009 -0.00007 -0.00016 2.07022 R13 2.07232 0.00001 0.00011 0.00002 0.00013 2.07245 R14 2.91902 0.00002 -0.00003 0.00009 0.00006 2.91908 R15 2.06959 -0.00002 0.00009 -0.00010 -0.00001 2.06959 R16 2.07485 -0.00001 -0.00008 0.00008 0.00000 2.07486 R17 2.56234 -0.00001 -0.00015 0.00005 -0.00009 2.56224 R18 2.29029 0.00001 -0.00001 0.00001 0.00000 2.29029 R19 2.89424 0.00004 -0.00002 0.00015 0.00013 2.89437 R20 2.75708 -0.00001 0.00010 -0.00004 0.00006 2.75714 R21 2.07360 0.00002 -0.00004 0.00001 -0.00004 2.07357 R22 1.84407 -0.00003 -0.00008 0.00005 -0.00003 1.84404 R23 2.55898 0.00007 -0.00018 -0.00000 -0.00018 2.55880 R24 2.28929 -0.00001 0.00007 -0.00003 0.00004 2.28933 R25 1.92556 -0.00000 -0.00000 0.00000 -0.00000 1.92556 R26 1.92872 -0.00000 -0.00001 0.00002 0.00001 1.92873 R27 1.84506 -0.00003 -0.00006 0.00002 -0.00004 1.84502 A1 1.92606 0.00000 -0.00001 -0.00015 -0.00017 1.92588 A2 2.17529 -0.00001 0.00020 0.00006 0.00025 2.17554 A3 2.18169 0.00000 -0.00015 0.00008 -0.00008 2.18161 A4 2.05945 -0.00011 0.00067 -0.00011 0.00057 2.06002 A5 1.95612 -0.00002 -0.00005 0.00001 -0.00005 1.95607 A6 1.90451 -0.00000 -0.00024 0.00021 -0.00005 1.90446 A7 1.88898 0.00001 0.00008 -0.00012 -0.00003 1.88895 A8 1.94997 -0.00002 0.00003 0.00006 0.00008 1.95004 A9 1.92040 0.00001 -0.00042 -0.00012 -0.00054 1.91986 A10 1.83930 0.00002 0.00067 -0.00005 0.00063 1.83993 A11 1.88540 0.00009 0.00100 0.00009 0.00109 1.88649 A12 1.90303 -0.00003 -0.00026 0.00034 0.00008 1.90310 A13 1.88088 -0.00004 -0.00069 -0.00025 -0.00094 1.87994 A14 1.95484 -0.00005 -0.00048 -0.00007 -0.00055 1.95428 A15 1.93504 0.00001 -0.00024 -0.00008 -0.00032 1.93472 A16 1.90292 0.00002 0.00064 -0.00002 0.00062 1.90354 A17 1.95990 -0.00002 -0.00012 -0.00010 -0.00022 1.95968 A18 1.94908 0.00002 0.00049 0.00012 0.00061 1.94969 A19 1.92373 0.00001 -0.00060 -0.00019 -0.00079 1.92294 A20 1.89889 0.00001 0.00037 0.00029 0.00066 1.89955 A21 1.89029 -0.00000 -0.00054 -0.00015 -0.00070 1.88960 A22 1.83702 -0.00000 0.00041 0.00003 0.00045 1.83747 A23 1.94703 0.00001 -0.00010 0.00002 -0.00008 1.94696 A24 1.91498 0.00001 -0.00001 -0.00009 -0.00010 1.91488 A25 1.90966 -0.00002 -0.00020 0.00020 -0.00000 1.90965 A26 1.91221 -0.00000 0.00011 -0.00009 0.00002 1.91223 A27 1.90589 -0.00000 -0.00005 0.00004 -0.00001 1.90588 A28 1.87253 0.00000 0.00027 -0.00009 0.00018 1.87271 A29 1.94452 -0.00001 0.00011 0.00007 0.00017 1.94470 A30 2.20076 -0.00000 -0.00004 -0.00008 -0.00012 2.20064 A31 2.13782 0.00001 -0.00007 0.00000 -0.00007 2.13775 A32 1.90874 0.00006 -0.00000 -0.00003 -0.00006 1.90869 A33 1.92959 -0.00002 0.00005 0.00008 0.00010 1.92970 A34 1.88902 -0.00001 0.00007 -0.00012 -0.00004 1.88898 A35 1.96791 -0.00002 -0.00017 0.00001 -0.00019 1.96772 A36 1.87269 -0.00002 -0.00012 0.00010 -0.00001 1.87268 A37 1.89339 0.00001 0.00023 -0.00004 0.00019 1.89358 A38 1.85059 -0.00002 -0.00008 0.00006 -0.00002 1.85057 A39 1.95928 0.00003 0.00038 -0.00014 0.00023 1.95951 A40 2.17815 0.00000 -0.00035 0.00015 -0.00021 2.17794 A41 2.14565 -0.00004 -0.00002 -0.00001 -0.00003 2.14562 A42 1.91045 -0.00002 -0.00020 0.00019 -0.00001 1.91044 A43 1.89010 0.00001 -0.00038 0.00031 -0.00007 1.89003 A44 1.83263 0.00001 0.00010 -0.00003 0.00006 1.83269 A45 1.85882 -0.00002 -0.00001 0.00000 -0.00001 1.85881 D1 -3.10190 -0.00010 -0.00165 0.00037 -0.00130 -3.10320 D2 0.02177 -0.00004 -0.00108 -0.00008 -0.00115 0.02062 D3 -2.90381 0.00007 0.00699 -0.00044 0.00654 -2.89727 D4 -0.73455 0.00003 0.00678 -0.00021 0.00657 -0.72798 D5 1.25849 0.00005 0.00749 -0.00022 0.00727 1.26576 D6 0.25579 0.00001 0.00638 0.00001 0.00639 0.26218 D7 2.42505 -0.00003 0.00617 0.00024 0.00642 2.43147 D8 -1.86509 -0.00000 0.00688 0.00023 0.00712 -1.85797 D9 2.32034 0.00000 -0.01893 -0.00182 -0.02074 2.29960 D10 0.19204 0.00003 -0.01879 -0.00199 -0.02078 0.17125 D11 -1.87115 0.00004 -0.01903 -0.00200 -0.02103 -1.89219 D12 -2.92943 -0.00002 0.00164 -0.00045 0.00120 -2.92823 D13 1.21523 -0.00003 0.00089 -0.00084 0.00004 1.21528 D14 -0.82019 -0.00004 0.00045 -0.00084 -0.00039 -0.82058 D15 1.21001 0.00001 0.00202 -0.00077 0.00124 1.21125 D16 -0.92851 0.00001 0.00126 -0.00117 0.00008 -0.92843 D17 -2.96394 -0.00000 0.00082 -0.00117 -0.00035 -2.96429 D18 -0.82669 -0.00001 0.00143 -0.00067 0.00076 -0.82593 D19 -2.96521 -0.00001 0.00067 -0.00107 -0.00040 -2.96561 D20 1.28254 -0.00002 0.00024 -0.00107 -0.00083 1.28171 D21 3.06798 0.00000 0.00097 -0.00039 0.00058 3.06856 D22 -1.09283 0.00001 0.00104 -0.00055 0.00049 -1.09234 D23 0.95717 0.00001 0.00124 -0.00059 0.00065 0.95781 D24 -1.11915 -0.00001 0.00101 0.00005 0.00105 -1.11810 D25 1.00323 0.00000 0.00108 -0.00012 0.00096 1.00419 D26 3.05322 -0.00000 0.00128 -0.00016 0.00112 3.05434 D27 1.01075 -0.00001 0.00133 -0.00009 0.00124 1.01199 D28 3.13313 -0.00000 0.00140 -0.00026 0.00114 3.13427 D29 -1.10006 -0.00000 0.00160 -0.00030 0.00130 -1.09876 D30 -2.97102 0.00003 0.00886 0.00325 0.01211 -2.95890 D31 0.18424 0.00004 0.00950 0.00359 0.01309 0.19733 D32 -0.80436 0.00004 0.00967 0.00355 0.01322 -0.79114 D33 2.35090 0.00005 0.01031 0.00389 0.01420 2.36510 D34 1.18378 0.00004 0.01007 0.00366 0.01373 1.19752 D35 -1.94414 0.00005 0.01070 0.00400 0.01470 -1.92943 D36 3.03829 0.00001 0.00052 0.00060 0.00111 3.03940 D37 -1.06806 0.00001 0.00026 0.00064 0.00091 -1.06715 D38 1.00343 0.00001 0.00061 0.00056 0.00118 1.00461 D39 0.91430 -0.00000 0.00052 0.00076 0.00128 0.91558 D40 3.09114 0.00000 0.00026 0.00081 0.00107 3.09221 D41 -1.12056 -0.00001 0.00061 0.00073 0.00134 -1.11922 D42 -1.13189 -0.00000 0.00017 0.00089 0.00105 -1.13084 D43 1.04495 -0.00000 -0.00009 0.00094 0.00085 1.04580 D44 3.11644 -0.00001 0.00026 0.00086 0.00112 3.11755 D45 -3.11819 0.00001 0.00083 0.00063 0.00147 -3.11672 D46 0.01031 0.00000 0.00022 0.00031 0.00053 0.01084 D47 -1.23525 -0.00000 0.00316 0.00067 0.00384 -1.23141 D48 1.89122 0.00000 0.00241 0.00077 0.00318 1.89440 D49 2.89358 -0.00000 0.00329 0.00059 0.00388 2.89746 D50 -0.26314 -0.00000 0.00254 0.00069 0.00322 -0.25991 D51 0.80993 0.00001 0.00319 0.00057 0.00375 0.81368 D52 -2.34679 0.00002 0.00244 0.00066 0.00310 -2.34369 D53 2.97867 -0.00003 -0.00533 -0.00050 -0.00583 2.97284 D54 -1.31567 -0.00003 -0.00553 -0.00027 -0.00580 -1.32147 D55 -1.16178 0.00002 -0.00549 -0.00047 -0.00596 -1.16774 D56 0.82707 0.00002 -0.00568 -0.00025 -0.00593 0.82113 D57 0.90984 -0.00002 -0.00559 -0.00037 -0.00596 0.90388 D58 2.89868 -0.00001 -0.00578 -0.00014 -0.00593 2.89276 D59 3.11102 0.00002 -0.00014 -0.00012 -0.00026 3.11076 D60 -0.01577 0.00002 0.00060 -0.00021 0.00038 -0.01539 Item Value Threshold Converged? Maximum Force 0.000108 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.041785 0.010000 NO RMS Displacement 0.009207 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351299 0.000000 3 C 1.516287 2.355816 0.000000 4 O 1.212895 2.271744 2.424833 0.000000 5 C 2.399796 1.447342 3.718864 2.735503 0.000000 6 C 2.523363 3.692454 1.526095 2.834031 4.911641 7 C 3.515024 2.405850 4.619454 3.959368 1.524269 8 C 3.859546 4.876460 2.522496 4.293793 6.206899 9 C 4.818152 3.789050 6.063124 5.012782 2.537604 10 O 4.892417 6.016246 3.711759 5.097887 7.277896 11 O 4.316541 5.107515 2.846685 4.967146 6.507316 12 C 5.968233 4.915434 7.069706 6.241704 3.872778 13 N 5.370169 4.257228 6.611493 5.596656 2.975897 14 O 6.105822 5.249688 7.160473 6.282980 4.344807 15 O 6.907573 5.746035 7.931372 7.281030 4.756099 16 H 2.141197 2.493139 1.094691 3.197305 3.910468 17 H 2.131412 2.706139 1.096916 3.031076 4.045762 18 H 2.451342 2.078353 3.942429 2.269577 1.092348 19 H 3.019737 2.061262 4.261728 3.337740 1.091944 20 H 2.875855 4.004721 2.183101 3.034009 5.121321 21 H 2.680184 3.993080 2.164771 2.563948 5.022183 22 H 3.527461 2.672020 4.522277 3.927258 2.156170 23 H 3.890929 2.606726 4.730968 4.591602 2.154429 24 H 4.870023 4.084496 6.241908 4.796173 2.739207 25 H 5.683281 6.739118 4.390641 5.973385 8.053968 26 H 6.229110 5.191162 7.533729 6.325830 3.839132 27 H 5.804342 4.566081 6.895676 6.209216 3.488602 28 H 6.969282 6.083180 7.940003 7.200630 5.247925 6 7 8 9 10 6 C 0.000000 7 C 5.962784 0.000000 8 C 1.511545 7.100758 0.000000 9 C 7.327117 1.544713 8.546669 0.000000 10 O 2.370721 8.285125 1.355880 9.680764 0.000000 11 O 2.431407 7.185463 1.211970 8.695675 2.252196 12 C 8.400663 2.510111 9.498217 1.531635 10.700675 13 N 7.863601 2.469433 9.127514 1.459013 10.219337 14 O 8.412992 3.002647 9.448631 2.398212 10.639964 15 O 9.326318 3.393457 10.377676 2.435319 11.612671 16 H 2.182727 4.785915 2.874364 6.240269 4.041233 17 H 2.162700 4.614453 2.680809 6.118125 3.996044 18 H 4.888954 2.182336 6.280656 2.840653 7.242027 19 H 5.397492 2.168091 6.715926 2.775467 7.725673 20 H 1.095511 6.352849 2.134053 7.632045 2.529808 21 H 1.096692 6.058087 2.127591 7.333674 2.691455 22 H 5.824375 1.095177 6.871364 2.172202 8.077144 23 H 6.189568 1.097967 7.193744 2.169597 8.439338 24 H 7.355563 2.156546 8.652086 1.097284 9.706190 25 H 3.199905 8.975218 1.876527 10.413294 0.975825 26 H 8.731634 3.351850 10.037256 2.039013 11.095778 27 H 8.240163 2.780365 9.411917 2.026110 10.558439 28 H 9.221808 3.834675 10.185099 3.229562 11.404849 11 12 13 14 15 11 O 0.000000 12 C 9.495745 0.000000 13 N 9.332973 2.490464 0.000000 14 O 9.414645 1.354058 3.668647 0.000000 15 O 10.306193 1.211462 2.824770 2.254955 0.000000 16 H 3.022239 7.249743 6.601228 7.509009 7.983859 17 H 2.596272 6.920314 6.844568 6.865867 7.774614 18 H 6.722696 4.201728 3.417790 4.464839 5.225291 19 H 7.069781 4.214495 2.634639 4.950204 4.918768 20 H 3.183554 8.832917 7.992523 8.967957 9.734748 21 H 3.059479 8.393572 7.990872 8.270741 9.408359 22 H 6.885395 2.681058 3.409143 2.650090 3.693980 23 H 7.139637 2.777052 2.714644 3.454434 3.324856 24 H 8.913225 2.132914 2.085290 2.546843 3.168717 25 H 2.277839 11.363228 10.981407 11.270688 12.247670 26 H 10.284403 2.751119 1.018962 3.896593 2.935354 27 H 9.510140 2.587019 1.020640 3.901291 2.525315 28 H 10.068036 1.880888 4.358421 0.976340 2.291505 16 17 18 19 20 16 H 0.000000 17 H 1.743602 0.000000 18 H 4.371951 4.312959 0.000000 19 H 4.237084 4.758866 1.778983 0.000000 20 H 2.507901 3.079631 5.075924 5.408668 0.000000 21 H 3.080412 2.591024 4.772661 5.621604 1.742437 22 H 4.869775 4.299109 2.503808 3.068796 6.378694 23 H 4.674239 4.665606 3.077193 2.518243 6.586119 24 H 6.573920 6.343967 2.596870 3.068422 7.638766 25 H 4.634131 4.508244 8.073294 8.524345 3.445869 26 H 7.564915 7.782036 4.089738 3.479377 8.828957 27 H 6.754159 7.067856 4.145390 3.111891 8.394207 28 H 8.257830 7.564639 5.425923 5.826555 9.820262 21 22 23 24 25 21 H 0.000000 22 H 5.802558 0.000000 23 H 6.457248 1.766368 0.000000 24 H 7.209953 2.509201 3.062727 0.000000 25 H 3.543311 8.721968 9.062333 10.484388 0.000000 26 H 8.794757 4.181236 3.679339 2.318784 11.882504 27 H 8.474386 3.724058 2.614753 2.915916 11.269767 28 H 9.096204 3.459590 4.105991 3.461731 11.993020 26 27 28 26 H 0.000000 27 H 1.618186 0.000000 28 H 4.506744 4.432203 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300756 -0.598940 0.231544 2 8 0 0.209015 -0.428540 -0.546321 3 6 0 2.502939 0.084687 -0.390178 4 8 0 1.309239 -1.197358 1.286503 5 6 0 -1.048433 -0.975135 -0.082795 6 6 0 3.812476 -0.358084 0.256377 7 6 0 -2.113224 0.107238 -0.217284 8 6 0 4.975064 0.521333 -0.143351 9 6 0 -3.513700 -0.424541 0.159565 10 8 0 6.157877 -0.012590 0.249446 11 8 0 4.900957 1.581460 -0.726026 12 6 0 -4.516295 0.733298 0.148708 13 7 0 -3.903000 -1.516079 -0.726838 14 8 0 -4.319399 1.592304 1.176722 15 8 0 -5.381944 0.890211 -0.684162 16 1 0 2.501404 -0.098872 -1.469368 17 1 0 2.377087 1.168622 -0.278507 18 1 0 -0.932661 -1.308360 0.951025 19 1 0 -1.287916 -1.836055 -0.710334 20 1 0 4.054562 -1.397832 0.010486 21 1 0 3.722285 -0.332994 1.349067 22 1 0 -1.858896 0.957451 0.424485 23 1 0 -2.132556 0.473615 -1.252139 24 1 0 -3.470117 -0.808744 1.186464 25 1 0 6.845073 0.623503 -0.025111 26 1 0 -4.748376 -1.958614 -0.369369 27 1 0 -4.173708 -1.117150 -1.626437 28 1 0 -4.978628 2.304943 1.072786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7019891 0.1534637 0.1486356 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 965.8472041344 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809322584 A.U. after 10 cycles Convg = 0.6731D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000118265 RMS 0.000028520 Step number 50 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.99D+00 RLast= 5.47D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.87225 0.00004 0.00022 0.00166 0.00209 Eigenvalues --- 0.00254 0.00352 0.00757 0.00947 0.03420 Eigenvalues --- 0.03629 0.03853 0.03953 0.04026 0.04385 Eigenvalues --- 0.04483 0.04779 0.05013 0.05156 0.05229 Eigenvalues --- 0.05376 0.05416 0.05551 0.05831 0.06111 Eigenvalues --- 0.07674 0.08522 0.09200 0.09717 0.12063 Eigenvalues --- 0.12272 0.12799 0.13360 0.13620 0.14762 Eigenvalues --- 0.15924 0.16269 0.16718 0.17081 0.19492 Eigenvalues --- 0.20990 0.21294 0.21967 0.22227 0.23386 Eigenvalues --- 0.23670 0.25311 0.26208 0.27135 0.27609 Eigenvalues --- 0.28243 0.29051 0.29613 0.33154 0.33960 Eigenvalues --- 0.34164 0.34312 0.34376 0.34442 0.34499 Eigenvalues --- 0.34522 0.34561 0.35117 0.35680 0.37957 Eigenvalues --- 0.38274 0.43276 0.44074 0.46877 0.50872 Eigenvalues --- 0.60833 0.66492 0.76896 0.80822 0.90356 Eigenvalues --- 0.93353 0.94851 1.015891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.872253 Eigenvector: 1 R1 -0.01021 R2 -0.06849 R3 -0.00533 R4 -0.03229 R5 -0.09266 R6 -0.00368 R7 0.05113 R8 -0.00266 R9 0.01105 R10 -0.03407 R11 -0.01734 R12 -0.00512 R13 0.02118 R14 0.02257 R15 -0.00896 R16 0.01805 R17 -0.00087 R18 -0.04651 R19 0.03553 R20 -0.12858 R21 0.03374 R22 -0.08689 R23 0.00370 R24 -0.07143 R25 -0.01845 R26 -0.00126 R27 -0.12238 A1 -0.09388 A2 0.05984 A3 0.02863 A4 0.18721 A5 0.13243 A6 -0.01487 A7 -0.11186 A8 0.15872 A9 -0.08009 A10 -0.10732 A11 0.01767 A12 0.04870 A13 -0.08555 A14 -0.00943 A15 -0.00076 A16 0.02680 A17 0.01291 A18 -0.01890 A19 -0.02027 A20 0.00062 A21 0.02005 A22 0.00642 A23 -0.00982 A24 -0.00318 A25 -0.01317 A26 0.00343 A27 0.03924 A28 -0.01658 A29 0.01615 A30 -0.00803 A31 -0.00705 A32 -0.07485 A33 0.00418 A34 0.05323 A35 0.07725 A36 0.00108 A37 -0.06058 A38 0.02952 A39 -0.15923 A40 0.15412 A41 0.00498 A42 -0.02149 A43 -0.02654 A44 -0.01763 A45 0.02722 D1 0.44936 D2 0.12671 D3 -0.36497 D4 -0.07978 D5 -0.27299 D6 -0.04133 D7 0.24386 D8 0.05065 D9 -0.12099 D10 -0.14953 D11 -0.15995 D12 0.15296 D13 0.15667 D14 0.17304 D15 -0.04246 D16 -0.03876 D17 -0.02239 D18 0.04411 D19 0.04782 D20 0.06419 D21 -0.04416 D22 -0.04852 D23 -0.07820 D24 0.02204 D25 0.01768 D26 -0.01200 D27 0.04936 D28 0.04500 D29 0.01532 D30 0.01335 D31 -0.06939 D32 -0.00151 D33 -0.08426 D34 0.01676 D35 -0.06599 D36 -0.02651 D37 0.02210 D38 -0.01676 D39 -0.01834 D40 0.03027 D41 -0.00859 D42 -0.02302 D43 0.02558 D44 -0.01327 D45 -0.03715 D46 0.04211 D47 -0.05800 D48 -0.06719 D49 -0.06233 D50 -0.07152 D51 -0.03401 D52 -0.04320 D53 0.08118 D54 0.03506 D55 0.04232 D56 -0.00380 D57 0.05081 D58 0.00469 D59 -0.04571 D60 -0.03832 Cosine: 0.488 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.86514 2.47530 -2.89466 0.34417 -0.14432 DIIS coeff's: 0.48576 -0.04801 -0.10714 0.07316 -0.00188 DIIS coeff's: 0.05505 -0.10257 Cosine: 0.643 > 0.500 Length: 1.344 GDIIS step was calculated using 12 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.01232042 RMS(Int)= 0.00007092 Iteration 2 RMS(Cart)= 0.00011081 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55359 -0.00006 0.00004 0.00016 0.00019 2.55378 R2 2.86537 -0.00001 -0.00001 0.00002 0.00001 2.86538 R3 2.29204 0.00002 -0.00004 0.00001 -0.00003 2.29201 R4 2.73508 0.00006 -0.00030 0.00011 -0.00019 2.73489 R5 2.88390 0.00002 -0.00000 0.00009 0.00009 2.88399 R6 2.06867 0.00001 -0.00006 0.00002 -0.00004 2.06863 R7 2.07287 -0.00001 0.00007 -0.00006 0.00001 2.07288 R8 2.88045 0.00002 0.00030 -0.00003 0.00027 2.88072 R9 2.06424 0.00003 0.00004 -0.00010 -0.00007 2.06417 R10 2.06348 -0.00003 -0.00008 -0.00007 -0.00014 2.06333 R11 2.85641 -0.00001 -0.00004 0.00012 0.00008 2.85649 R12 2.07022 -0.00001 -0.00009 -0.00010 -0.00019 2.07002 R13 2.07245 0.00001 0.00011 0.00002 0.00013 2.07258 R14 2.91908 0.00002 -0.00006 0.00014 0.00008 2.91917 R15 2.06959 -0.00002 0.00012 -0.00015 -0.00003 2.06956 R16 2.07486 -0.00001 -0.00012 0.00014 0.00001 2.07487 R17 2.56224 0.00002 -0.00005 -0.00003 -0.00008 2.56216 R18 2.29029 0.00003 -0.00000 0.00003 0.00002 2.29031 R19 2.89437 0.00002 0.00007 0.00004 0.00012 2.89449 R20 2.75714 -0.00002 0.00007 -0.00003 0.00005 2.75718 R21 2.07357 0.00003 0.00005 -0.00005 0.00000 2.07357 R22 1.84404 -0.00000 -0.00017 0.00015 -0.00002 1.84402 R23 2.55880 0.00011 0.00031 -0.00022 0.00009 2.55889 R24 2.28933 -0.00000 -0.00002 0.00000 -0.00002 2.28932 R25 1.92556 -0.00001 -0.00008 0.00008 0.00000 1.92556 R26 1.92873 -0.00001 -0.00007 0.00007 -0.00000 1.92873 R27 1.84502 -0.00001 -0.00015 0.00010 -0.00005 1.84497 A1 1.92588 0.00004 -0.00019 0.00002 -0.00017 1.92572 A2 2.17554 -0.00002 0.00038 0.00001 0.00040 2.17594 A3 2.18161 -0.00001 -0.00021 -0.00002 -0.00023 2.18138 A4 2.06002 -0.00012 0.00086 -0.00004 0.00083 2.06085 A5 1.95607 -0.00002 0.00000 -0.00009 -0.00009 1.95598 A6 1.90446 0.00001 -0.00011 0.00014 0.00002 1.90448 A7 1.88895 0.00001 -0.00003 0.00002 -0.00000 1.88895 A8 1.95004 -0.00001 0.00021 -0.00018 0.00002 1.95006 A9 1.91986 0.00001 -0.00047 -0.00009 -0.00055 1.91931 A10 1.83993 0.00000 0.00043 0.00022 0.00065 1.84058 A11 1.88649 0.00011 0.00101 0.00034 0.00135 1.88784 A12 1.90310 -0.00004 -0.00056 0.00041 -0.00015 1.90296 A13 1.87994 -0.00007 -0.00088 -0.00052 -0.00140 1.87854 A14 1.95428 -0.00005 -0.00044 -0.00007 -0.00051 1.95377 A15 1.93472 0.00002 -0.00007 -0.00026 -0.00033 1.93439 A16 1.90354 0.00003 0.00089 0.00010 0.00099 1.90453 A17 1.95968 -0.00001 -0.00011 -0.00017 -0.00028 1.95940 A18 1.94969 0.00000 0.00049 0.00012 0.00061 1.95030 A19 1.92294 0.00001 -0.00053 -0.00029 -0.00081 1.92213 A20 1.89955 0.00001 0.00021 0.00059 0.00080 1.90035 A21 1.88960 -0.00000 -0.00043 -0.00035 -0.00078 1.88882 A22 1.83747 -0.00000 0.00038 0.00010 0.00048 1.83794 A23 1.94696 0.00001 -0.00009 0.00002 -0.00007 1.94688 A24 1.91488 0.00002 0.00003 0.00005 0.00008 1.91497 A25 1.90965 -0.00003 -0.00039 0.00022 -0.00017 1.90948 A26 1.91223 -0.00001 0.00029 -0.00028 0.00002 1.91224 A27 1.90588 0.00001 -0.00008 0.00007 -0.00001 1.90587 A28 1.87271 0.00000 0.00025 -0.00009 0.00017 1.87288 A29 1.94470 -0.00001 -0.00003 0.00022 0.00019 1.94489 A30 2.20064 -0.00002 0.00002 -0.00021 -0.00018 2.20046 A31 2.13775 0.00003 0.00000 -0.00003 -0.00003 2.13773 A32 1.90869 0.00008 0.00025 -0.00011 0.00011 1.90880 A33 1.92970 -0.00003 0.00002 0.00021 0.00021 1.92991 A34 1.88898 -0.00000 0.00023 -0.00036 -0.00013 1.88885 A35 1.96772 -0.00003 -0.00003 0.00012 0.00007 1.96780 A36 1.87268 -0.00002 -0.00039 0.00002 -0.00036 1.87232 A37 1.89358 0.00000 -0.00004 0.00009 0.00006 1.89365 A38 1.85057 -0.00001 -0.00010 0.00009 -0.00001 1.85056 A39 1.95951 0.00001 0.00018 -0.00026 -0.00008 1.95943 A40 2.17794 0.00002 0.00010 0.00004 0.00013 2.17807 A41 2.14562 -0.00003 -0.00027 0.00022 -0.00005 2.14557 A42 1.91044 -0.00002 -0.00051 0.00045 -0.00006 1.91038 A43 1.89003 0.00002 -0.00040 0.00043 0.00002 1.89006 A44 1.83269 0.00001 -0.00007 -0.00005 -0.00013 1.83257 A45 1.85881 -0.00001 -0.00013 0.00008 -0.00006 1.85875 D1 -3.10320 -0.00006 -0.00076 -0.00076 -0.00153 -3.10472 D2 0.02062 -0.00003 -0.00117 -0.00018 -0.00135 0.01927 D3 -2.89727 0.00004 0.00638 0.00106 0.00744 -2.88983 D4 -0.72798 0.00002 0.00655 0.00087 0.00742 -0.72056 D5 1.26576 0.00003 0.00698 0.00121 0.00819 1.27395 D6 0.26218 0.00001 0.00678 0.00047 0.00725 0.26943 D7 2.43147 -0.00001 0.00695 0.00028 0.00723 2.43870 D8 -1.85797 0.00000 0.00738 0.00062 0.00800 -1.84997 D9 2.29960 -0.00002 -0.01781 -0.00866 -0.02647 2.27313 D10 0.17125 -0.00000 -0.01756 -0.00902 -0.02658 0.14467 D11 -1.89219 0.00003 -0.01782 -0.00908 -0.02689 -1.91908 D12 -2.92823 -0.00001 0.00079 -0.00100 -0.00021 -2.92844 D13 1.21528 -0.00001 0.00024 -0.00174 -0.00150 1.21378 D14 -0.82058 -0.00002 -0.00019 -0.00176 -0.00195 -0.82253 D15 1.21125 0.00000 0.00080 -0.00099 -0.00018 1.21107 D16 -0.92843 0.00000 0.00026 -0.00173 -0.00147 -0.92990 D17 -2.96429 -0.00000 -0.00018 -0.00174 -0.00192 -2.96621 D18 -0.82593 -0.00000 0.00044 -0.00110 -0.00065 -0.82659 D19 -2.96561 -0.00000 -0.00011 -0.00184 -0.00194 -2.96755 D20 1.28171 -0.00001 -0.00054 -0.00185 -0.00239 1.27932 D21 3.06856 -0.00000 0.00044 -0.00130 -0.00086 3.06770 D22 -1.09234 0.00001 0.00077 -0.00160 -0.00083 -1.09317 D23 0.95781 -0.00000 0.00087 -0.00155 -0.00068 0.95713 D24 -1.11810 -0.00001 0.00014 -0.00061 -0.00047 -1.11857 D25 1.00419 -0.00001 0.00047 -0.00091 -0.00044 1.00374 D26 3.05434 -0.00001 0.00057 -0.00086 -0.00029 3.05405 D27 1.01199 -0.00000 0.00093 -0.00072 0.00020 1.01219 D28 3.13427 0.00001 0.00126 -0.00102 0.00023 3.13450 D29 -1.09876 0.00000 0.00136 -0.00097 0.00039 -1.09838 D30 -2.95890 0.00002 0.00726 0.00603 0.01329 -2.94562 D31 0.19733 0.00003 0.00754 0.00682 0.01436 0.21169 D32 -0.79114 0.00003 0.00796 0.00650 0.01446 -0.77668 D33 2.36510 0.00003 0.00824 0.00729 0.01553 2.38063 D34 1.19752 0.00003 0.00829 0.00674 0.01502 1.21254 D35 -1.92943 0.00003 0.00857 0.00752 0.01609 -1.91334 D36 3.03940 0.00002 -0.00021 0.00074 0.00053 3.03993 D37 -1.06715 0.00002 -0.00011 0.00096 0.00085 -1.06630 D38 1.00461 0.00000 -0.00001 0.00098 0.00097 1.00558 D39 0.91558 -0.00000 -0.00038 0.00085 0.00047 0.91604 D40 3.09221 -0.00000 -0.00029 0.00107 0.00078 3.09300 D41 -1.11922 -0.00002 -0.00018 0.00109 0.00090 -1.11831 D42 -1.13084 -0.00000 -0.00081 0.00108 0.00026 -1.13058 D43 1.04580 -0.00000 -0.00071 0.00129 0.00058 1.04638 D44 3.11755 -0.00002 -0.00061 0.00131 0.00070 3.11825 D45 -3.11672 0.00001 0.00048 0.00126 0.00173 -3.11499 D46 0.01084 0.00001 0.00021 0.00050 0.00071 0.01155 D47 -1.23141 -0.00003 0.00568 0.00208 0.00777 -1.22364 D48 1.89440 0.00000 0.00509 0.00217 0.00725 1.90166 D49 2.89746 -0.00003 0.00556 0.00181 0.00737 2.90482 D50 -0.25991 -0.00000 0.00497 0.00189 0.00685 -0.25307 D51 0.81368 -0.00000 0.00587 0.00161 0.00748 0.82116 D52 -2.34369 0.00003 0.00527 0.00169 0.00696 -2.33673 D53 2.97284 -0.00003 -0.00503 -0.00049 -0.00553 2.96731 D54 -1.32147 -0.00002 -0.00560 -0.00009 -0.00569 -1.32717 D55 -1.16774 0.00004 -0.00478 -0.00039 -0.00517 -1.17291 D56 0.82113 0.00005 -0.00535 0.00001 -0.00534 0.81580 D57 0.90388 -0.00000 -0.00530 -0.00023 -0.00553 0.89836 D58 2.89276 0.00000 -0.00587 0.00017 -0.00570 2.88706 D59 3.11076 0.00004 0.00045 -0.00037 0.00010 3.11086 D60 -0.01539 0.00001 0.00107 -0.00046 0.00060 -0.01479 Item Value Threshold Converged? Maximum Force 0.000118 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.053974 0.010000 NO RMS Displacement 0.012323 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351401 0.000000 3 C 1.516292 2.355765 0.000000 4 O 1.212881 2.272058 2.424685 0.000000 5 C 2.400389 1.447241 3.719088 2.736943 0.000000 6 C 2.523328 3.691564 1.526140 2.834637 4.911356 7 C 3.506741 2.407061 4.614863 3.944454 1.524412 8 C 3.859438 4.876132 2.522334 4.293660 6.207085 9 C 4.812314 3.789817 6.059749 5.001508 2.537697 10 O 4.892610 6.013917 3.710535 5.100928 7.276937 11 O 4.316116 5.109423 2.847617 4.964007 6.508791 12 C 5.958155 4.916872 7.063702 6.221827 3.873055 13 N 5.371507 4.257198 6.611735 5.599853 2.975691 14 O 6.086094 5.246623 7.145976 6.249177 4.342174 15 O 6.902253 5.750759 7.929889 7.266806 4.758414 16 H 2.141200 2.490440 1.094670 3.198705 3.908033 17 H 2.131416 2.709865 1.096919 3.028319 4.049211 18 H 2.449975 2.078133 3.942432 2.266753 1.092312 19 H 3.029687 2.060099 4.266122 3.356924 1.091868 20 H 2.875552 4.001509 2.183497 3.036187 5.118321 21 H 2.680154 3.993516 2.164273 2.563543 5.023762 22 H 3.511263 2.673963 4.513759 3.897144 2.156345 23 H 3.884512 2.607822 4.726520 4.580815 2.154433 24 H 4.863610 4.085306 6.238696 4.782799 2.739583 25 H 5.683371 6.737495 4.389706 5.975288 8.053474 26 H 6.228146 5.189378 7.532221 6.326124 3.836806 27 H 5.809878 4.570555 6.900202 6.216039 3.492108 28 H 6.949680 6.081313 7.925757 7.165929 5.246036 6 7 8 9 10 6 C 0.000000 7 C 5.955717 0.000000 8 C 1.511588 7.095359 0.000000 9 C 7.321537 1.544758 8.542428 0.000000 10 O 2.370881 8.279177 1.355839 9.676196 0.000000 11 O 2.431344 7.181602 1.211981 8.692510 2.252153 12 C 8.390660 2.510299 9.490214 1.531696 10.692544 13 N 7.865127 2.469669 9.127861 1.459037 10.219417 14 O 8.391913 2.998340 9.430787 2.398236 10.622398 15 O 9.321673 3.396636 10.374374 2.435449 11.609073 16 H 2.182766 4.785627 2.874073 6.239634 4.035678 17 H 2.162340 4.610756 2.680298 6.115952 3.997036 18 H 4.886479 2.182074 6.280726 2.840506 7.240902 19 H 5.405144 2.167925 6.720893 2.775317 7.729657 20 H 1.095409 6.346015 2.134599 7.625965 2.525470 21 H 1.096762 6.047405 2.127103 7.325543 2.697878 22 H 5.810005 1.095162 6.861272 2.172241 8.066589 23 H 6.184355 1.097973 7.188388 2.169630 8.433531 24 H 7.348834 2.156489 8.648001 1.097286 9.701720 25 H 3.199995 8.970038 1.876480 10.409325 0.975816 26 H 8.730735 3.351624 10.035794 2.038996 11.093852 27 H 8.246694 2.783420 9.416488 2.026148 10.562839 28 H 9.200340 3.831663 10.166743 3.229561 11.386728 11 12 13 14 15 11 O 0.000000 12 C 9.489050 0.000000 13 N 9.332883 2.490597 0.000000 14 O 9.398572 1.354106 3.669560 0.000000 15 O 10.303917 1.211454 2.824246 2.254960 0.000000 16 H 3.027703 7.250318 6.601523 7.502415 7.990157 17 H 2.593801 6.914376 6.843244 6.853324 7.771021 18 H 6.725072 4.201772 3.417338 4.463529 5.226274 19 H 7.074159 4.214292 2.634145 4.948031 4.920043 20 H 3.187399 8.823839 7.995503 8.946585 9.732900 21 H 3.053874 8.377465 7.992623 8.241816 9.396764 22 H 6.878374 2.681479 3.409334 2.644507 3.697696 23 H 7.134719 2.777115 2.715173 3.448369 3.329677 24 H 8.910964 2.132698 2.085357 2.549307 3.166931 25 H 2.277771 11.355914 10.981088 11.254355 12.244663 26 H 10.283048 2.753559 1.018962 3.901237 2.936519 27 H 9.513650 2.585122 1.020639 3.899270 2.522964 28 H 10.051397 1.880875 4.359084 0.976316 2.291434 16 17 18 19 20 16 H 0.000000 17 H 1.744019 0.000000 18 H 4.366998 4.321090 0.000000 19 H 4.235704 4.762769 1.779518 0.000000 20 H 2.508925 3.079703 5.065845 5.416052 0.000000 21 H 3.080189 2.589073 4.774061 5.633763 1.742729 22 H 4.868739 4.294206 2.503392 3.068702 6.363383 23 H 4.676455 4.657232 3.076925 2.517770 6.584864 24 H 6.571608 6.345298 2.597025 3.068994 7.628356 25 H 4.629965 4.508850 8.073371 8.527632 3.443457 26 H 7.563152 7.780258 4.086237 3.476629 8.828354 27 H 6.761047 7.067790 4.147853 3.115251 8.404990 28 H 8.253056 7.551333 5.425014 5.824750 9.799438 21 22 23 24 25 21 H 0.000000 22 H 5.781276 0.000000 23 H 6.447247 1.766470 0.000000 24 H 7.201873 2.508788 3.062696 0.000000 25 H 3.547103 8.713168 9.056588 10.481046 0.000000 26 H 8.794352 4.181042 3.680558 2.316946 11.880465 27 H 8.479318 3.726539 2.618899 2.915488 11.273405 28 H 9.065357 3.455960 4.101312 3.463280 11.976091 26 27 28 26 H 0.000000 27 H 1.618107 0.000000 28 H 4.511441 4.429655 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296717 -0.592682 0.238563 2 8 0 0.210236 -0.447624 -0.551881 3 6 0 2.501495 0.076542 -0.393728 4 8 0 1.299498 -1.160886 1.310111 5 6 0 -1.049184 -0.985739 -0.084118 6 6 0 3.808351 -0.351814 0.267892 7 6 0 -2.110053 0.100444 -0.220485 8 6 0 4.972622 0.518172 -0.147432 9 6 0 -3.512028 -0.424802 0.160119 10 8 0 6.155092 -0.014974 0.247305 11 8 0 4.899848 1.571663 -0.742210 12 6 0 -4.510526 0.736622 0.146403 13 7 0 -3.906603 -1.518432 -0.721399 14 8 0 -4.303012 1.603747 1.165537 15 8 0 -5.381312 0.889892 -0.681765 16 1 0 2.504167 -0.131345 -1.468473 17 1 0 2.375840 1.162733 -0.306365 18 1 0 -0.933249 -1.315442 0.950773 19 1 0 -1.293109 -1.847386 -0.708812 20 1 0 4.050859 -1.397192 0.048128 21 1 0 3.713613 -0.299854 1.359318 22 1 0 -1.851540 0.951724 0.418163 23 1 0 -2.129473 0.463379 -1.256557 24 1 0 -3.468492 -0.804990 1.188515 25 1 0 6.843272 0.615928 -0.036576 26 1 0 -4.750185 -1.959686 -0.358152 27 1 0 -4.182230 -1.121673 -1.620464 28 1 0 -4.960428 2.317825 1.060227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7004465 0.1536548 0.1488935 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 966.0557414189 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809326631 A.U. after 11 cycles Convg = 0.3152D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000213112 RMS 0.000039594 Step number 51 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 6.59D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.86783 0.00003 0.00025 0.00157 0.00185 Eigenvalues --- 0.00258 0.00343 0.00761 0.00853 0.03413 Eigenvalues --- 0.03628 0.03836 0.03952 0.04013 0.04395 Eigenvalues --- 0.04482 0.04771 0.05009 0.05141 0.05183 Eigenvalues --- 0.05355 0.05414 0.05517 0.05758 0.06124 Eigenvalues --- 0.07660 0.08445 0.09240 0.09724 0.12026 Eigenvalues --- 0.12226 0.12866 0.13339 0.13617 0.14799 Eigenvalues --- 0.15917 0.16275 0.16546 0.17086 0.19385 Eigenvalues --- 0.21017 0.21328 0.21997 0.22161 0.23436 Eigenvalues --- 0.23656 0.25315 0.26394 0.27134 0.27562 Eigenvalues --- 0.28193 0.29073 0.31502 0.33333 0.33962 Eigenvalues --- 0.34169 0.34311 0.34374 0.34432 0.34491 Eigenvalues --- 0.34533 0.34561 0.35380 0.35645 0.38249 Eigenvalues --- 0.38440 0.43393 0.44029 0.45955 0.51380 Eigenvalues --- 0.63618 0.67637 0.76910 0.82135 0.90671 Eigenvalues --- 0.93338 0.95086 1.012541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.867835 Eigenvector: 1 R1 -0.00314 R2 -0.07080 R3 -0.00761 R4 -0.03898 R5 -0.09426 R6 -0.00360 R7 0.05147 R8 -0.00099 R9 0.01166 R10 -0.03436 R11 -0.01797 R12 -0.00559 R13 0.02106 R14 0.02443 R15 -0.00979 R16 0.01856 R17 0.00292 R18 -0.04699 R19 0.03740 R20 -0.12997 R21 0.03335 R22 -0.08881 R23 0.00278 R24 -0.07204 R25 -0.01806 R26 -0.00074 R27 -0.12488 A1 -0.09770 A2 0.06108 A3 0.03129 A4 0.19069 A5 0.13393 A6 -0.01666 A7 -0.11113 A8 0.15773 A9 -0.07963 A10 -0.10720 A11 0.01846 A12 0.04965 A13 -0.08555 A14 -0.01049 A15 -0.00163 A16 0.02707 A17 0.01217 A18 -0.01870 A19 -0.01946 A20 0.00087 A21 0.02009 A22 0.00588 A23 -0.01040 A24 -0.00262 A25 -0.01339 A26 0.00391 A27 0.03924 A28 -0.01682 A29 0.01613 A30 -0.00694 A31 -0.00803 A32 -0.07587 A33 0.00264 A34 0.05384 A35 0.08019 A36 0.00030 A37 -0.06082 A38 0.02858 A39 -0.16067 A40 0.15739 A41 0.00312 A42 -0.02246 A43 -0.02458 A44 -0.01823 A45 0.02678 D1 0.44700 D2 0.12538 D3 -0.36275 D4 -0.07911 D5 -0.27280 D6 -0.04028 D7 0.24336 D8 0.04967 D9 -0.11972 D10 -0.14812 D11 -0.15935 D12 0.15090 D13 0.15467 D14 0.17108 D15 -0.04254 D16 -0.03876 D17 -0.02236 D18 0.04424 D19 0.04802 D20 0.06443 D21 -0.04514 D22 -0.04889 D23 -0.07866 D24 0.02213 D25 0.01838 D26 -0.01139 D27 0.04842 D28 0.04468 D29 0.01490 D30 0.01390 D31 -0.06854 D32 -0.00104 D33 -0.08348 D34 0.01678 D35 -0.06567 D36 -0.02702 D37 0.02354 D38 -0.01613 D39 -0.01951 D40 0.03104 D41 -0.00863 D42 -0.02419 D43 0.02637 D44 -0.01330 D45 -0.03712 D46 0.04187 D47 -0.05759 D48 -0.06912 D49 -0.06126 D50 -0.07278 D51 -0.03383 D52 -0.04536 D53 0.08032 D54 0.03404 D55 0.04113 D56 -0.00515 D57 0.05027 D58 0.00399 D59 -0.04755 D60 -0.03798 Cosine: 0.433 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.18217 -0.18217 Cosine: 0.995 > 0.500 Length: 1.133 GDIIS step was calculated using 2 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.01185432 RMS(Int)= 0.00007497 Iteration 2 RMS(Cart)= 0.00013477 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55378 -0.00011 0.00004 0.00071 0.00074 2.55452 R2 2.86538 -0.00001 0.00000 -0.00035 -0.00035 2.86503 R3 2.29201 0.00003 -0.00000 -0.00008 -0.00008 2.29193 R4 2.73489 0.00009 -0.00003 -0.00055 -0.00058 2.73431 R5 2.88399 0.00003 0.00002 0.00023 0.00024 2.88423 R6 2.06863 0.00000 -0.00001 -0.00002 -0.00003 2.06860 R7 2.07288 -0.00001 0.00000 -0.00002 -0.00002 2.07286 R8 2.88072 0.00001 0.00005 0.00037 0.00042 2.88114 R9 2.06417 0.00004 -0.00001 0.00005 0.00004 2.06421 R10 2.06333 -0.00003 -0.00003 -0.00015 -0.00017 2.06316 R11 2.85649 -0.00001 0.00001 -0.00011 -0.00010 2.85639 R12 2.07002 -0.00000 -0.00004 -0.00018 -0.00022 2.06981 R13 2.07258 0.00001 0.00002 0.00019 0.00022 2.07280 R14 2.91917 0.00003 0.00002 0.00026 0.00027 2.91944 R15 2.06956 -0.00002 -0.00001 -0.00004 -0.00004 2.06951 R16 2.07487 -0.00001 0.00000 -0.00002 -0.00002 2.07485 R17 2.56216 0.00003 -0.00001 0.00023 0.00021 2.56238 R18 2.29031 0.00002 0.00000 -0.00002 -0.00002 2.29029 R19 2.89449 0.00000 0.00002 -0.00001 0.00001 2.89450 R20 2.75718 -0.00004 0.00001 -0.00023 -0.00022 2.75696 R21 2.07357 0.00005 0.00000 0.00012 0.00012 2.07369 R22 1.84402 0.00002 -0.00000 -0.00009 -0.00010 1.84393 R23 2.55889 0.00008 0.00002 -0.00018 -0.00016 2.55873 R24 2.28932 0.00000 -0.00000 0.00006 0.00006 2.28938 R25 1.92556 -0.00001 0.00000 -0.00007 -0.00007 1.92548 R26 1.92873 -0.00001 -0.00000 -0.00001 -0.00001 1.92872 R27 1.84497 0.00000 -0.00001 -0.00017 -0.00018 1.84479 A1 1.92572 0.00008 -0.00003 -0.00006 -0.00009 1.92562 A2 2.17594 -0.00008 0.00007 0.00012 0.00019 2.17613 A3 2.18138 -0.00001 -0.00004 -0.00004 -0.00008 2.18130 A4 2.06085 -0.00021 0.00015 0.00003 0.00018 2.06102 A5 1.95598 -0.00003 -0.00002 -0.00035 -0.00037 1.95561 A6 1.90448 0.00002 0.00000 -0.00016 -0.00016 1.90432 A7 1.88895 0.00000 -0.00000 0.00038 0.00037 1.88932 A8 1.95006 0.00000 0.00000 -0.00029 -0.00029 1.94978 A9 1.91931 0.00001 -0.00010 -0.00021 -0.00032 1.91899 A10 1.84058 -0.00001 0.00012 0.00073 0.00085 1.84143 A11 1.88784 0.00012 0.00025 0.00163 0.00187 1.88971 A12 1.90296 -0.00004 -0.00003 -0.00001 -0.00004 1.90292 A13 1.87854 -0.00009 -0.00025 -0.00124 -0.00149 1.87705 A14 1.95377 -0.00006 -0.00009 -0.00109 -0.00118 1.95259 A15 1.93439 0.00004 -0.00006 -0.00003 -0.00009 1.93430 A16 1.90453 0.00002 0.00018 0.00073 0.00091 1.90544 A17 1.95940 0.00000 -0.00005 -0.00018 -0.00023 1.95917 A18 1.95030 -0.00001 0.00011 0.00038 0.00049 1.95079 A19 1.92213 0.00000 -0.00015 -0.00053 -0.00068 1.92145 A20 1.90035 0.00001 0.00014 0.00076 0.00091 1.90125 A21 1.88882 -0.00000 -0.00014 -0.00085 -0.00099 1.88783 A22 1.83794 0.00000 0.00009 0.00043 0.00051 1.83846 A23 1.94688 0.00000 -0.00001 -0.00029 -0.00030 1.94658 A24 1.91497 0.00002 0.00002 0.00018 0.00019 1.91516 A25 1.90948 -0.00003 -0.00003 -0.00021 -0.00024 1.90924 A26 1.91224 -0.00001 0.00000 0.00014 0.00015 1.91239 A27 1.90587 0.00002 -0.00000 0.00001 0.00001 1.90587 A28 1.87288 -0.00000 0.00003 0.00019 0.00022 1.87310 A29 1.94489 -0.00001 0.00004 0.00005 0.00008 1.94497 A30 2.20046 -0.00002 -0.00003 -0.00004 -0.00008 2.20038 A31 2.13773 0.00003 -0.00000 -0.00002 -0.00002 2.13770 A32 1.90880 0.00014 0.00002 0.00002 0.00004 1.90884 A33 1.92991 -0.00004 0.00004 -0.00001 0.00003 1.92994 A34 1.88885 -0.00001 -0.00002 -0.00035 -0.00037 1.88848 A35 1.96780 -0.00007 0.00001 -0.00031 -0.00030 1.96750 A36 1.87232 -0.00002 -0.00007 0.00035 0.00029 1.87261 A37 1.89365 0.00001 0.00001 0.00030 0.00031 1.89396 A38 1.85056 -0.00001 -0.00000 -0.00014 -0.00015 1.85041 A39 1.95943 0.00005 -0.00002 0.00020 0.00018 1.95961 A40 2.17807 -0.00001 0.00002 -0.00007 -0.00004 2.17803 A41 2.14557 -0.00004 -0.00001 -0.00015 -0.00016 2.14541 A42 1.91038 -0.00002 -0.00001 -0.00026 -0.00027 1.91011 A43 1.89006 0.00003 0.00000 -0.00005 -0.00004 1.89001 A44 1.83257 0.00001 -0.00002 0.00034 0.00032 1.83288 A45 1.85875 -0.00001 -0.00001 -0.00019 -0.00020 1.85855 D1 -3.10472 -0.00002 -0.00028 -0.00408 -0.00436 -3.10908 D2 0.01927 -0.00002 -0.00025 -0.00304 -0.00328 0.01599 D3 -2.88983 0.00000 0.00135 0.00943 0.01078 -2.87905 D4 -0.72056 0.00000 0.00135 0.00870 0.01005 -0.71052 D5 1.27395 0.00001 0.00149 0.00967 0.01116 1.28511 D6 0.26943 0.00000 0.00132 0.00838 0.00970 0.27913 D7 2.43870 0.00000 0.00132 0.00765 0.00897 2.44766 D8 -1.84997 0.00001 0.00146 0.00862 0.01008 -1.83990 D9 2.27313 -0.00006 -0.00482 -0.01990 -0.02472 2.24841 D10 0.14467 -0.00004 -0.00484 -0.01956 -0.02440 0.12027 D11 -1.91908 0.00001 -0.00490 -0.01973 -0.02463 -1.94371 D12 -2.92844 0.00001 -0.00004 -0.00011 -0.00014 -2.92858 D13 1.21378 0.00001 -0.00027 -0.00125 -0.00152 1.21226 D14 -0.82253 0.00001 -0.00036 -0.00167 -0.00203 -0.82456 D15 1.21107 -0.00000 -0.00003 0.00058 0.00055 1.21161 D16 -0.92990 -0.00000 -0.00027 -0.00056 -0.00083 -0.93073 D17 -2.96621 -0.00000 -0.00035 -0.00099 -0.00134 -2.96755 D18 -0.82659 0.00000 -0.00012 -0.00001 -0.00013 -0.82671 D19 -2.96755 -0.00000 -0.00035 -0.00115 -0.00150 -2.96906 D20 1.27932 -0.00000 -0.00044 -0.00158 -0.00201 1.27731 D21 3.06770 -0.00000 -0.00016 -0.00066 -0.00081 3.06689 D22 -1.09317 0.00000 -0.00015 -0.00054 -0.00070 -1.09387 D23 0.95713 -0.00001 -0.00012 -0.00034 -0.00046 0.95667 D24 -1.11857 -0.00001 -0.00009 -0.00027 -0.00036 -1.11893 D25 1.00374 -0.00001 -0.00008 -0.00016 -0.00024 1.00350 D26 3.05405 -0.00001 -0.00005 0.00005 -0.00001 3.05404 D27 1.01219 0.00001 0.00004 -0.00012 -0.00008 1.01211 D28 3.13450 0.00001 0.00004 -0.00000 0.00004 3.13454 D29 -1.09838 0.00000 0.00007 0.00020 0.00027 -1.09810 D30 -2.94562 0.00002 0.00242 0.01233 0.01475 -2.93086 D31 0.21169 0.00002 0.00262 0.01344 0.01606 0.22775 D32 -0.77668 0.00002 0.00263 0.01325 0.01588 -0.76080 D33 2.38063 0.00001 0.00283 0.01436 0.01718 2.39781 D34 1.21254 0.00002 0.00274 0.01369 0.01643 1.22897 D35 -1.91334 0.00002 0.00293 0.01480 0.01773 -1.89561 D36 3.03993 0.00004 0.00010 0.00019 0.00029 3.04022 D37 -1.06630 0.00002 0.00016 -0.00020 -0.00004 -1.06634 D38 1.00558 -0.00000 0.00018 -0.00005 0.00013 1.00571 D39 0.91604 0.00002 0.00008 0.00006 0.00014 0.91619 D40 3.09300 -0.00001 0.00014 -0.00033 -0.00018 3.09281 D41 -1.11831 -0.00003 0.00016 -0.00018 -0.00001 -1.11833 D42 -1.13058 0.00001 0.00005 -0.00026 -0.00021 -1.13079 D43 1.04638 -0.00001 0.00011 -0.00064 -0.00054 1.04584 D44 3.11825 -0.00003 0.00013 -0.00049 -0.00037 3.11788 D45 -3.11499 0.00001 0.00032 0.00153 0.00184 -3.11315 D46 0.01155 0.00001 0.00013 0.00046 0.00059 0.01214 D47 -1.22364 -0.00007 0.00142 -0.00618 -0.00477 -1.22841 D48 1.90166 -0.00001 0.00132 -0.00714 -0.00581 1.89584 D49 2.90482 -0.00007 0.00134 -0.00597 -0.00463 2.90019 D50 -0.25307 -0.00001 0.00125 -0.00692 -0.00567 -0.25874 D51 0.82116 -0.00002 0.00136 -0.00639 -0.00502 0.81614 D52 -2.33673 0.00004 0.00127 -0.00734 -0.00607 -2.34280 D53 2.96731 -0.00003 -0.00101 -0.00238 -0.00339 2.96392 D54 -1.32717 -0.00001 -0.00104 -0.00214 -0.00318 -1.33035 D55 -1.17291 0.00007 -0.00094 -0.00259 -0.00353 -1.17644 D56 0.81580 0.00008 -0.00097 -0.00234 -0.00332 0.81248 D57 0.89836 0.00000 -0.00101 -0.00214 -0.00315 0.89521 D58 2.88706 0.00002 -0.00104 -0.00190 -0.00294 2.88413 D59 3.11086 0.00006 0.00002 -0.00123 -0.00121 3.10965 D60 -0.01479 -0.00001 0.00011 -0.00030 -0.00019 -0.01498 Item Value Threshold Converged? Maximum Force 0.000213 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.067490 0.010000 NO RMS Displacement 0.011869 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351795 0.000000 3 C 1.516107 2.355847 0.000000 4 O 1.212838 2.272490 2.424427 0.000000 5 C 2.400583 1.446933 3.718978 2.737535 0.000000 6 C 2.522969 3.690320 1.526269 2.835240 4.909802 7 C 3.499151 2.408625 4.612215 3.929183 1.524634 8 C 3.858987 4.875852 2.522199 4.293166 6.206694 9 C 4.806578 3.790724 6.057650 4.989094 2.537739 10 O 4.892375 6.010923 3.709199 5.104035 7.274372 11 O 4.315620 5.112511 2.848943 4.960116 6.511226 12 C 5.948718 4.918646 7.060319 6.201111 3.873242 13 N 5.372332 4.257110 6.611857 5.601520 2.975603 14 O 6.075077 5.252249 7.144752 6.220186 4.344587 15 O 6.892054 5.749670 7.923883 7.248018 4.756829 16 H 2.140911 2.486734 1.094656 3.200224 3.903984 17 H 2.131523 2.715368 1.096908 3.025029 4.054724 18 H 2.448422 2.077851 3.942054 2.263573 1.092331 19 H 3.038240 2.058672 4.268730 3.374020 1.091776 20 H 2.874801 3.996662 2.183871 3.039059 5.112086 21 H 2.679951 3.994332 2.163982 2.562747 5.024977 22 H 3.496639 2.676428 4.508677 3.867572 2.156665 23 H 3.878965 2.609475 4.724486 4.569731 2.154441 24 H 4.856537 4.085560 6.235836 4.767614 2.739274 25 H 5.683019 6.735496 4.388649 5.976996 8.051850 26 H 6.227277 5.187982 7.530987 6.325717 3.835205 27 H 5.813346 4.573314 6.903122 6.219881 3.494252 28 H 6.936866 6.085840 7.922869 7.134662 5.247512 6 7 8 9 10 6 C 0.000000 7 C 5.950374 0.000000 8 C 1.511536 7.093062 0.000000 9 C 7.316565 1.544903 8.540376 0.000000 10 O 2.370994 8.275603 1.355952 9.672762 0.000000 11 O 2.431242 7.182522 1.211970 8.693638 2.252230 12 C 8.383297 2.510459 9.487047 1.531702 10.688608 13 N 7.864889 2.469721 9.127749 1.458921 10.217184 14 O 8.384097 3.001335 9.430001 2.398320 10.621283 15 O 9.313032 3.394443 10.368390 2.435454 11.602396 16 H 2.182667 4.785309 2.873928 6.238375 4.029502 17 H 2.162215 4.612328 2.679868 6.118718 3.998319 18 H 4.882967 2.181448 6.280093 2.839660 7.238427 19 H 5.408861 2.167987 6.722677 2.775123 7.728552 20 H 1.095295 6.338270 2.135134 7.617425 2.520669 21 H 1.096878 6.039772 2.126409 7.319363 2.704728 22 H 5.799962 1.095140 6.856982 2.172460 8.061877 23 H 6.181155 1.097964 7.186742 2.169755 8.430430 24 H 7.341847 2.156388 8.645044 1.097350 9.697492 25 H 3.199938 8.967977 1.876442 10.407421 0.975764 26 H 8.728501 3.351296 10.034180 2.038680 11.089914 27 H 8.250023 2.784973 9.419310 2.026012 10.563546 28 H 9.190806 3.833293 10.164312 3.229418 11.384305 11 12 13 14 15 11 O 0.000000 12 C 9.489368 0.000000 13 N 9.335001 2.490260 0.000000 14 O 9.402531 1.354022 3.668807 0.000000 15 O 10.300508 1.211486 2.824469 2.254818 0.000000 16 H 3.034550 7.251340 6.599949 7.507376 7.988979 17 H 2.591342 6.915133 6.845506 6.859274 7.766409 18 H 6.727669 4.200936 3.416897 4.463831 5.224689 19 H 7.077730 4.214118 2.633893 4.949524 4.918407 20 H 3.191549 8.814059 7.993376 8.934417 9.724009 21 H 3.047538 8.365571 7.993808 8.226876 9.383677 22 H 6.878112 2.681850 3.409396 2.648718 3.695509 23 H 7.135729 2.777392 2.715021 3.452433 3.326228 24 H 8.911614 2.132967 2.085531 2.547867 3.168622 25 H 2.277707 11.354000 10.979392 11.256417 12.239367 26 H 10.284098 2.754541 1.018923 3.899744 2.941035 27 H 9.518346 2.583367 1.020632 3.898130 2.519828 28 H 10.053569 1.880596 4.358228 0.976219 2.291001 16 17 18 19 20 16 H 0.000000 17 H 1.744560 0.000000 18 H 4.360768 4.330404 0.000000 19 H 4.231590 4.767652 1.780036 0.000000 20 H 2.509436 3.079852 5.053416 5.417017 0.000000 21 H 3.079959 2.587663 4.775118 5.642644 1.743072 22 H 4.868852 4.295872 2.502667 3.068822 6.350001 23 H 4.679041 4.655046 3.076395 2.517531 6.582662 24 H 6.567880 6.350345 2.595681 3.068603 7.614852 25 H 4.625416 4.509632 8.072350 8.526489 3.440661 26 H 7.559801 7.782363 4.083639 3.474701 8.823048 27 H 6.764395 7.070117 4.149143 3.117577 8.409007 28 H 8.257765 7.554519 5.424788 5.825477 9.786556 21 22 23 24 25 21 H 0.000000 22 H 5.765947 0.000000 23 H 6.440526 1.766588 0.000000 24 H 7.194868 2.508752 3.062654 0.000000 25 H 3.550991 8.710861 9.054491 10.478756 0.000000 26 H 8.793923 4.180805 3.680845 2.315843 11.877303 27 H 8.482415 3.727626 2.620723 2.915339 11.274384 28 H 9.047467 3.458425 4.103784 3.462504 11.976915 26 27 28 26 H 0.000000 27 H 1.618265 0.000000 28 H 4.510884 4.427717 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292931 -0.580090 0.247087 2 8 0 0.211965 -0.460965 -0.555827 3 6 0 2.501062 0.072367 -0.395798 4 8 0 1.289007 -1.116842 1.334680 5 6 0 -1.048670 -0.992173 -0.084413 6 6 0 3.804756 -0.345378 0.279011 7 6 0 -2.107898 0.095503 -0.224081 8 6 0 4.972531 0.512387 -0.151435 9 6 0 -3.510395 -0.426229 0.160006 10 8 0 6.153682 -0.024741 0.242240 11 8 0 4.903449 1.560900 -0.755357 12 6 0 -4.507316 0.736505 0.142406 13 7 0 -3.907511 -1.522560 -0.716811 14 8 0 -4.301605 1.604486 1.161065 15 8 0 -5.375011 0.890590 -0.688895 16 1 0 2.506512 -0.159169 -1.465674 17 1 0 2.378490 1.160529 -0.331876 18 1 0 -0.933008 -1.316930 0.952092 19 1 0 -1.294802 -1.855744 -0.705411 20 1 0 4.044649 -1.396127 0.083952 21 1 0 3.706731 -0.267653 1.368731 22 1 0 -1.847402 0.948956 0.410814 23 1 0 -2.127694 0.453977 -1.261688 24 1 0 -3.466017 -0.802292 1.189950 25 1 0 6.844221 0.599496 -0.050335 26 1 0 -4.749516 -1.962996 -0.349051 27 1 0 -4.186371 -1.128566 -1.616086 28 1 0 -4.957122 2.319661 1.052313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7027270 0.1537041 0.1490850 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 966.2076295550 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809331154 A.U. after 11 cycles Convg = 0.2460D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000294339 RMS 0.000050679 Step number 52 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 6.59D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.84149 0.00006 0.00019 0.00125 0.00174 Eigenvalues --- 0.00250 0.00361 0.00774 0.00938 0.03374 Eigenvalues --- 0.03653 0.03837 0.03954 0.04009 0.04348 Eigenvalues --- 0.04481 0.04771 0.05005 0.05067 0.05176 Eigenvalues --- 0.05342 0.05437 0.05525 0.05735 0.06140 Eigenvalues --- 0.07571 0.08427 0.09280 0.09746 0.11940 Eigenvalues --- 0.12216 0.12666 0.13403 0.13577 0.14975 Eigenvalues --- 0.15933 0.16270 0.16429 0.17058 0.19444 Eigenvalues --- 0.21053 0.21323 0.22099 0.22114 0.23485 Eigenvalues --- 0.23654 0.25424 0.26057 0.27180 0.27503 Eigenvalues --- 0.28180 0.29101 0.30479 0.33339 0.33958 Eigenvalues --- 0.34136 0.34331 0.34369 0.34442 0.34493 Eigenvalues --- 0.34501 0.34557 0.35209 0.35684 0.38231 Eigenvalues --- 0.38637 0.43450 0.43975 0.45056 0.52403 Eigenvalues --- 0.64910 0.67161 0.76942 0.84819 0.90002 Eigenvalues --- 0.93330 0.95590 0.999891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.841491 Eigenvector: 1 R1 0.01364 R2 -0.08111 R3 -0.00859 R4 -0.05051 R5 -0.09337 R6 -0.00240 R7 0.05113 R8 0.00378 R9 0.01273 R10 -0.03514 R11 -0.02259 R12 -0.00664 R13 0.02373 R14 0.03275 R15 -0.01231 R16 0.01868 R17 0.01239 R18 -0.04704 R19 0.04096 R20 -0.14380 R21 0.03856 R22 -0.09381 R23 -0.00045 R24 -0.07135 R25 -0.02132 R26 -0.00116 R27 -0.13340 A1 -0.10332 A2 0.06619 A3 0.03221 A4 0.19270 A5 0.13170 A6 -0.01672 A7 -0.11073 A8 0.15620 A9 -0.07472 A10 -0.10831 A11 0.02494 A12 0.05007 A13 -0.08866 A14 -0.01651 A15 -0.00014 A16 0.02798 A17 0.01211 A18 -0.01920 A19 -0.01631 A20 0.00147 A21 0.01777 A22 0.00490 A23 -0.01277 A24 -0.00113 A25 -0.01480 A26 0.00494 A27 0.04084 A28 -0.01707 A29 0.01289 A30 -0.00379 A31 -0.00786 A32 -0.07434 A33 0.00422 A34 0.04964 A35 0.07874 A36 0.00083 A37 -0.05905 A38 0.02649 A39 -0.16566 A40 0.16583 A41 -0.00047 A42 -0.03137 A43 -0.02359 A44 -0.01685 A45 0.02142 D1 0.43946 D2 0.12322 D3 -0.35631 D4 -0.07647 D5 -0.27142 D6 -0.03932 D7 0.24052 D8 0.04556 D9 -0.12117 D10 -0.14657 D11 -0.15734 D12 0.14940 D13 0.15281 D14 0.16875 D15 -0.04083 D16 -0.03742 D17 -0.02147 D18 0.04516 D19 0.04857 D20 0.06451 D21 -0.04542 D22 -0.04844 D23 -0.07848 D24 0.02292 D25 0.01990 D26 -0.01014 D27 0.04722 D28 0.04420 D29 0.01416 D30 0.01453 D31 -0.06695 D32 -0.00065 D33 -0.08214 D34 0.01513 D35 -0.06636 D36 -0.02697 D37 0.02391 D38 -0.01524 D39 -0.02047 D40 0.03041 D41 -0.00873 D42 -0.02638 D43 0.02451 D44 -0.01464 D45 -0.03707 D46 0.04105 D47 -0.05258 D48 -0.07220 D49 -0.05841 D50 -0.07802 D51 -0.03270 D52 -0.05231 D53 0.07931 D54 0.03058 D55 0.04224 D56 -0.00649 D57 0.05236 D58 0.00363 D59 -0.05539 D60 -0.03816 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79924 0.44132 -0.41672 -0.27906 0.45523 Cosine: 0.908 > 0.500 Length: 0.849 GDIIS step was calculated using 5 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.00348179 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55452 -0.00029 -0.00033 -0.00000 -0.00034 2.55418 R2 2.86503 0.00008 0.00014 -0.00002 0.00012 2.86515 R3 2.29193 0.00004 0.00005 0.00000 0.00005 2.29199 R4 2.73431 0.00022 0.00033 -0.00001 0.00033 2.73463 R5 2.88423 0.00001 -0.00008 0.00018 0.00010 2.88433 R6 2.06860 -0.00001 0.00001 -0.00004 -0.00003 2.06857 R7 2.07286 0.00000 0.00001 0.00002 0.00002 2.07288 R8 2.88114 -0.00004 -0.00014 0.00015 0.00000 2.88114 R9 2.06421 0.00002 -0.00000 0.00003 0.00003 2.06424 R10 2.06316 -0.00002 0.00002 -0.00017 -0.00015 2.06301 R11 2.85639 0.00003 0.00004 0.00004 0.00008 2.85647 R12 2.06981 0.00001 0.00005 -0.00015 -0.00010 2.06971 R13 2.07280 -0.00001 -0.00007 0.00010 0.00003 2.07283 R14 2.91944 -0.00003 -0.00015 0.00010 -0.00005 2.91939 R15 2.06951 0.00001 0.00000 0.00003 0.00004 2.06955 R16 2.07485 -0.00001 -0.00000 0.00001 0.00001 2.07486 R17 2.56238 -0.00005 -0.00004 -0.00001 -0.00005 2.56232 R18 2.29029 0.00002 0.00002 0.00001 0.00003 2.29032 R19 2.89450 -0.00004 -0.00008 -0.00004 -0.00011 2.89438 R20 2.75696 0.00007 0.00022 -0.00006 0.00016 2.75712 R21 2.07369 -0.00001 -0.00003 -0.00004 -0.00007 2.07362 R22 1.84393 0.00008 0.00004 0.00002 0.00006 1.84399 R23 2.55873 0.00012 0.00020 0.00004 0.00024 2.55897 R24 2.28938 -0.00000 -0.00002 -0.00001 -0.00003 2.28935 R25 1.92548 0.00002 0.00002 0.00000 0.00003 1.92551 R26 1.92872 -0.00001 0.00001 -0.00003 -0.00002 1.92869 R27 1.84479 0.00010 0.00007 -0.00000 0.00007 1.84486 A1 1.92562 0.00011 0.00006 0.00028 0.00034 1.92597 A2 2.17613 -0.00010 -0.00004 -0.00010 -0.00014 2.17599 A3 2.18130 -0.00002 -0.00003 -0.00018 -0.00020 2.18110 A4 2.06102 -0.00015 -0.00015 -0.00027 -0.00041 2.06061 A5 1.95561 0.00001 0.00011 -0.00012 -0.00001 1.95561 A6 1.90432 0.00003 0.00012 0.00014 0.00026 1.90459 A7 1.88932 -0.00002 -0.00015 -0.00002 -0.00017 1.88915 A8 1.94978 0.00003 0.00008 -0.00002 0.00007 1.94984 A9 1.91899 -0.00003 0.00008 -0.00054 -0.00047 1.91853 A10 1.84143 -0.00001 -0.00027 0.00060 0.00033 1.84175 A11 1.88971 0.00004 -0.00063 0.00112 0.00049 1.89021 A12 1.90292 -0.00002 -0.00004 -0.00033 -0.00037 1.90254 A13 1.87705 -0.00005 0.00038 -0.00107 -0.00068 1.87637 A14 1.95259 -0.00000 0.00043 -0.00060 -0.00017 1.95242 A15 1.93430 0.00002 0.00008 0.00005 0.00013 1.93444 A16 1.90544 0.00001 -0.00022 0.00078 0.00056 1.90601 A17 1.95917 0.00001 0.00001 -0.00019 -0.00018 1.95899 A18 1.95079 -0.00001 -0.00015 0.00042 0.00027 1.95106 A19 1.92145 -0.00002 0.00019 -0.00072 -0.00053 1.92093 A20 1.90125 0.00000 -0.00023 0.00069 0.00046 1.90171 A21 1.88783 0.00001 0.00031 -0.00061 -0.00030 1.88752 A22 1.83846 0.00001 -0.00013 0.00042 0.00029 1.83875 A23 1.94658 0.00002 0.00013 0.00007 0.00021 1.94679 A24 1.91516 0.00001 0.00002 0.00019 0.00022 1.91537 A25 1.90924 -0.00002 0.00006 -0.00029 -0.00023 1.90901 A26 1.91239 -0.00002 -0.00002 -0.00016 -0.00018 1.91221 A27 1.90587 0.00001 -0.00005 0.00002 -0.00003 1.90584 A28 1.87310 0.00000 -0.00016 0.00017 0.00001 1.87311 A29 1.94497 0.00002 -0.00002 0.00021 0.00019 1.94517 A30 2.20038 -0.00005 -0.00001 -0.00023 -0.00024 2.20014 A31 2.13770 0.00003 0.00004 0.00000 0.00004 2.13774 A32 1.90884 0.00005 0.00014 -0.00009 0.00005 1.90890 A33 1.92994 -0.00003 -0.00010 0.00002 -0.00008 1.92986 A34 1.88848 0.00003 0.00028 -0.00001 0.00028 1.88876 A35 1.96750 -0.00002 -0.00004 0.00016 0.00012 1.96762 A36 1.87261 -0.00001 -0.00002 -0.00011 -0.00013 1.87248 A37 1.89396 -0.00002 -0.00026 0.00001 -0.00024 1.89371 A38 1.85041 0.00002 0.00004 -0.00006 -0.00002 1.85040 A39 1.95961 0.00003 -0.00005 0.00010 0.00005 1.95966 A40 2.17803 -0.00004 0.00006 -0.00004 0.00002 2.17805 A41 2.14541 0.00001 0.00000 -0.00006 -0.00006 2.14535 A42 1.91011 0.00005 0.00010 0.00008 0.00018 1.91030 A43 1.89001 0.00001 0.00015 -0.00005 0.00010 1.89011 A44 1.83288 -0.00001 0.00004 0.00001 0.00005 1.83293 A45 1.85855 0.00004 0.00001 0.00003 0.00003 1.85858 D1 -3.10908 0.00010 0.00129 -0.00090 0.00039 -3.10869 D2 0.01599 0.00003 0.00094 -0.00085 0.00008 0.01607 D3 -2.87905 -0.00008 -0.00260 0.00615 0.00355 -2.87550 D4 -0.71052 -0.00002 -0.00233 0.00615 0.00382 -0.70670 D5 1.28511 -0.00004 -0.00266 0.00691 0.00425 1.28936 D6 0.27913 -0.00001 -0.00225 0.00610 0.00385 0.28298 D7 2.44766 0.00005 -0.00197 0.00609 0.00412 2.45178 D8 -1.83990 0.00004 -0.00231 0.00686 0.00455 -1.83534 D9 2.24841 -0.00007 0.00980 -0.01863 -0.00884 2.23957 D10 0.12027 -0.00007 0.00969 -0.01839 -0.00870 0.11157 D11 -1.94371 -0.00005 0.00976 -0.01855 -0.00879 -1.95250 D12 -2.92858 0.00004 -0.00043 0.00058 0.00015 -2.92844 D13 1.21226 0.00004 -0.00003 -0.00049 -0.00052 1.21174 D14 -0.82456 0.00005 0.00010 -0.00082 -0.00072 -0.82528 D15 1.21161 -0.00002 -0.00074 0.00050 -0.00024 1.21137 D16 -0.93073 -0.00002 -0.00033 -0.00058 -0.00091 -0.93164 D17 -2.96755 -0.00001 -0.00020 -0.00090 -0.00111 -2.96865 D18 -0.82671 0.00000 -0.00050 0.00011 -0.00039 -0.82710 D19 -2.96906 0.00000 -0.00009 -0.00096 -0.00106 -2.97011 D20 1.27731 0.00001 0.00004 -0.00129 -0.00125 1.27606 D21 3.06689 -0.00000 -0.00044 0.00032 -0.00012 3.06676 D22 -1.09387 -0.00001 -0.00036 0.00030 -0.00006 -1.09393 D23 0.95667 -0.00001 -0.00050 0.00044 -0.00006 0.95661 D24 -1.11893 -0.00001 -0.00065 0.00028 -0.00037 -1.11930 D25 1.00350 -0.00002 -0.00057 0.00026 -0.00031 1.00319 D26 3.05404 -0.00002 -0.00071 0.00040 -0.00031 3.05374 D27 1.01211 0.00002 -0.00057 0.00091 0.00033 1.01245 D28 3.13454 0.00002 -0.00049 0.00088 0.00039 3.13493 D29 -1.09810 0.00001 -0.00063 0.00103 0.00039 -1.09771 D30 -2.93086 0.00001 -0.00405 0.01091 0.00686 -2.92401 D31 0.22775 -0.00001 -0.00441 0.01163 0.00722 0.23497 D32 -0.76080 0.00000 -0.00440 0.01182 0.00741 -0.75338 D33 2.39781 -0.00002 -0.00476 0.01254 0.00778 2.40559 D34 1.22897 0.00002 -0.00451 0.01235 0.00784 1.23680 D35 -1.89561 0.00000 -0.00487 0.01307 0.00820 -1.88741 D36 3.04022 0.00002 0.00011 0.00169 0.00180 3.04202 D37 -1.06634 0.00002 0.00010 0.00184 0.00194 -1.06440 D38 1.00571 -0.00001 -0.00010 0.00187 0.00177 1.00748 D39 0.91619 0.00001 0.00001 0.00151 0.00151 0.91770 D40 3.09281 0.00001 -0.00001 0.00166 0.00165 3.09447 D41 -1.11833 -0.00002 -0.00021 0.00169 0.00148 -1.11685 D42 -1.13079 0.00002 0.00024 0.00139 0.00162 -1.12916 D43 1.04584 0.00001 0.00022 0.00154 0.00176 1.04761 D44 3.11788 -0.00001 0.00002 0.00157 0.00159 3.11948 D45 -3.11315 -0.00000 -0.00043 0.00146 0.00103 -3.11212 D46 0.01214 0.00002 -0.00009 0.00077 0.00068 0.01282 D47 -1.22841 -0.00008 -0.00329 0.00411 0.00082 -1.22758 D48 1.89584 0.00001 -0.00253 0.00386 0.00133 1.89718 D49 2.90019 -0.00007 -0.00324 0.00404 0.00080 2.90099 D50 -0.25874 0.00002 -0.00248 0.00379 0.00131 -0.25743 D51 0.81614 -0.00003 -0.00289 0.00400 0.00111 0.81725 D52 -2.34280 0.00006 -0.00213 0.00375 0.00162 -2.34118 D53 2.96392 0.00001 0.00179 -0.00184 -0.00004 2.96388 D54 -1.33035 0.00002 0.00197 -0.00181 0.00016 -1.33018 D55 -1.17644 0.00004 0.00188 -0.00182 0.00006 -1.17638 D56 0.81248 0.00006 0.00206 -0.00180 0.00026 0.81275 D57 0.89521 0.00000 0.00167 -0.00185 -0.00019 0.89502 D58 2.88413 0.00002 0.00184 -0.00183 0.00002 2.88415 D59 3.10965 0.00007 0.00094 -0.00002 0.00092 3.11057 D60 -0.01498 -0.00002 0.00019 0.00022 0.00042 -0.01456 Item Value Threshold Converged? Maximum Force 0.000294 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.015407 0.010000 NO RMS Displacement 0.003483 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351616 0.000000 3 C 1.516172 2.356037 0.000000 4 O 1.212867 2.272269 2.424385 0.000000 5 C 2.400285 1.447105 3.719119 2.736821 0.000000 6 C 2.523059 3.689980 1.526322 2.835646 4.909338 7 C 3.495884 2.409193 4.610717 3.922985 1.524635 8 C 3.859004 4.875884 2.522129 4.293117 6.206613 9 C 4.804110 3.791255 6.056512 4.983899 2.537897 10 O 4.892595 6.009836 3.708551 5.105805 7.273584 11 O 4.315322 5.113680 2.849344 4.958294 6.511876 12 C 5.945082 4.919210 7.058287 6.193742 3.873410 13 N 5.371366 4.256793 6.611708 5.599684 2.974663 14 O 6.070064 5.252955 7.141383 6.210201 4.345236 15 O 6.889206 5.750450 7.922721 7.241766 4.756893 16 H 2.141150 2.486020 1.094640 3.201217 3.903818 17 H 2.131466 2.717480 1.096921 3.023380 4.056264 18 H 2.447133 2.077744 3.941297 2.261131 1.092348 19 H 3.040802 2.058263 4.270382 3.378713 1.091698 20 H 2.874830 3.995205 2.184070 3.040491 5.110580 21 H 2.679824 3.994282 2.163660 2.562343 5.024604 22 H 3.490921 2.677272 4.505556 3.856785 2.156837 23 H 3.876366 2.609885 4.723441 4.564958 2.154277 24 H 4.854607 4.086870 6.235068 4.762545 2.740517 25 H 5.683167 6.734822 4.388161 5.978112 8.051372 26 H 6.226548 5.187880 7.530958 6.324158 3.834647 27 H 5.811979 4.572437 6.902692 6.217737 3.492711 28 H 6.932098 6.086991 7.919867 7.124649 5.248364 6 7 8 9 10 6 C 0.000000 7 C 5.947873 0.000000 8 C 1.511580 7.091338 0.000000 9 C 7.314348 1.544877 8.538804 0.000000 10 O 2.371163 8.273638 1.355923 9.671038 0.000000 11 O 2.431152 7.181364 1.211987 8.692458 2.252242 12 C 8.379990 2.510437 9.484484 1.531642 10.686283 13 N 7.864271 2.469700 9.127453 1.459004 10.216011 14 O 8.378920 3.000969 9.425671 2.398410 10.617929 15 O 9.310828 3.394962 10.366912 2.435400 11.600822 16 H 2.182748 4.785326 2.873757 6.238610 4.026585 17 H 2.161930 4.611695 2.679458 6.118293 3.998585 18 H 4.880969 2.181340 6.278885 2.839897 7.236928 19 H 5.410798 2.168025 6.724237 2.775571 7.728887 20 H 1.095242 6.335546 2.135469 7.614908 2.518680 21 H 1.096896 6.035774 2.126236 7.315744 2.708278 22 H 5.795101 1.095159 6.853438 2.172319 8.058705 23 H 6.179655 1.097968 7.185705 2.169711 8.428809 24 H 7.339612 2.156544 8.643546 1.097313 9.696190 25 H 3.200075 8.966351 1.876429 10.405964 0.975798 26 H 8.727923 3.351370 10.033913 2.038889 11.088898 27 H 8.249398 2.784936 9.418962 2.026145 10.562080 28 H 9.185918 3.833419 10.160314 3.229536 11.381338 11 12 13 14 15 11 O 0.000000 12 C 9.486908 0.000000 13 N 9.335549 2.490379 0.000000 14 O 9.397706 1.354151 3.669141 0.000000 15 O 10.299420 1.211469 2.824464 2.254880 0.000000 16 H 3.037146 7.251252 6.600823 7.506115 7.989980 17 H 2.589928 6.913591 6.845664 6.856610 7.765431 18 H 6.727045 4.201698 3.415648 4.465532 5.225137 19 H 7.080040 4.214035 2.633094 4.950066 4.917856 20 H 3.193424 8.810744 7.992798 8.929001 9.722141 21 H 3.044650 8.360192 7.992298 8.219263 9.379229 22 H 6.874916 2.682364 3.409370 2.648540 3.696876 23 H 7.135401 2.776571 2.715735 3.450737 3.326348 24 H 8.910244 2.132791 2.085398 2.548213 3.168072 25 H 2.277721 11.351895 10.978553 11.253139 12.238101 26 H 10.284546 2.754818 1.018936 3.900507 2.940707 27 H 9.519046 2.583731 1.020620 3.898541 2.520406 28 H 10.049041 1.880756 4.358512 0.976257 2.291095 16 17 18 19 20 16 H 0.000000 17 H 1.744774 0.000000 18 H 4.359208 4.332070 0.000000 19 H 4.232344 4.769705 1.780345 0.000000 20 H 2.510047 3.079805 5.049178 5.418587 0.000000 21 H 3.079822 2.586438 4.773748 5.645284 1.743239 22 H 4.867881 4.294174 2.502617 3.068950 6.344659 23 H 4.680033 4.653861 3.076201 2.517262 6.581845 24 H 6.568142 6.350719 2.597109 3.070565 7.611719 25 H 4.623232 4.509686 8.071181 8.527009 3.439678 26 H 7.560688 7.782701 4.082827 3.474442 8.822369 27 H 6.765255 7.069661 4.147576 3.115398 8.408879 28 H 8.257123 7.552100 5.426640 5.825959 9.781571 21 22 23 24 25 21 H 0.000000 22 H 5.758822 0.000000 23 H 6.437222 1.766614 0.000000 24 H 7.191460 2.508234 3.062749 0.000000 25 H 3.553152 8.708080 9.053187 10.477656 0.000000 26 H 8.792548 4.180809 3.681451 2.315782 11.876583 27 H 8.480664 3.728064 2.621324 2.915279 11.273300 28 H 9.039820 3.459155 4.102586 3.462569 11.974040 26 27 28 26 H 0.000000 27 H 1.618296 0.000000 28 H 4.511356 4.428248 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291374 -0.577493 0.248501 2 8 0 0.212495 -0.467327 -0.558188 3 6 0 2.500687 0.070350 -0.396974 4 8 0 1.285061 -1.103788 1.341213 5 6 0 -1.048685 -0.995502 -0.084301 6 6 0 3.803333 -0.343518 0.282353 7 6 0 -2.106761 0.093179 -0.224874 8 6 0 4.971867 0.511286 -0.152059 9 6 0 -3.509556 -0.425835 0.161692 10 8 0 6.152975 -0.027739 0.239044 11 8 0 4.903177 1.559453 -0.756658 12 6 0 -4.505404 0.737678 0.140400 13 7 0 -3.907949 -1.525096 -0.711006 14 8 0 -4.297833 1.609760 1.155344 15 8 0 -5.374176 0.888894 -0.690279 16 1 0 2.507607 -0.167743 -1.465385 17 1 0 2.378629 1.158945 -0.339553 18 1 0 -0.932134 -1.318042 0.952815 19 1 0 -1.296230 -1.859831 -0.703545 20 1 0 4.043047 -1.395664 0.095055 21 1 0 3.703533 -0.257801 1.371331 22 1 0 -1.844695 0.947680 0.407995 23 1 0 -2.127138 0.449490 -1.263219 24 1 0 -3.465364 -0.798346 1.192894 25 1 0 6.843912 0.595304 -0.055245 26 1 0 -4.750194 -1.963602 -0.341457 27 1 0 -4.186650 -1.134275 -1.611700 28 1 0 -4.953408 2.324663 1.044840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7026623 0.1537781 0.1491599 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 966.2866764485 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RB+HF-LYP) = -818.809333284 A.U. after 9 cycles Convg = 0.3745D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000195605 RMS 0.000035341 Step number 53 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 2.68D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.80241 0.00001 0.00026 0.00167 0.00223 Eigenvalues --- 0.00256 0.00345 0.00560 0.01023 0.03338 Eigenvalues --- 0.03599 0.03805 0.03961 0.04010 0.04316 Eigenvalues --- 0.04526 0.04762 0.04960 0.05036 0.05232 Eigenvalues --- 0.05343 0.05475 0.05545 0.05680 0.06148 Eigenvalues --- 0.07245 0.08268 0.09176 0.09703 0.11790 Eigenvalues --- 0.12277 0.12769 0.13465 0.13631 0.15497 Eigenvalues --- 0.15997 0.16317 0.16408 0.17388 0.19217 Eigenvalues --- 0.20963 0.21276 0.22078 0.22663 0.23508 Eigenvalues --- 0.23981 0.25021 0.25669 0.27194 0.27724 Eigenvalues --- 0.28529 0.29150 0.31037 0.33527 0.33993 Eigenvalues --- 0.34285 0.34314 0.34410 0.34454 0.34499 Eigenvalues --- 0.34556 0.34614 0.35631 0.36336 0.38022 Eigenvalues --- 0.38286 0.43274 0.44010 0.45952 0.50995 Eigenvalues --- 0.61371 0.69315 0.76927 0.77110 0.89776 Eigenvalues --- 0.94049 0.94965 0.999031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.802410 Eigenvector: 1 R1 0.00663 R2 -0.08387 R3 -0.01581 R4 -0.06783 R5 -0.09320 R6 -0.00143 R7 0.05249 R8 0.00742 R9 0.02504 R10 -0.04265 R11 -0.02450 R12 -0.01028 R13 0.02455 R14 0.03870 R15 -0.00995 R16 0.01828 R17 0.02307 R18 -0.04614 R19 0.04277 R20 -0.14802 R21 0.03336 R22 -0.09975 R23 0.01486 R24 -0.07750 R25 -0.02001 R26 -0.00327 R27 -0.14026 A1 -0.09074 A2 0.03931 A3 0.04638 A4 0.14046 A5 0.13905 A6 -0.02015 A7 -0.11124 A8 0.15321 A9 -0.07652 A10 -0.10733 A11 0.04642 A12 0.04098 A13 -0.09734 A14 -0.02921 A15 0.00048 A16 0.03632 A17 0.00837 A18 -0.01744 A19 -0.01524 A20 0.00384 A21 0.01725 A22 0.00411 A23 -0.00424 A24 0.00433 A25 -0.02617 A26 -0.00167 A27 0.04207 A28 -0.01458 A29 0.01659 A30 -0.00765 A31 -0.00765 A32 -0.08806 A33 -0.00273 A34 0.05804 A35 0.10130 A36 -0.00398 A37 -0.06465 A38 0.02194 A39 -0.16997 A40 0.17892 A41 -0.00938 A42 -0.02990 A43 -0.02497 A44 -0.01743 A45 0.02443 D1 0.43967 D2 0.12120 D3 -0.35610 D4 -0.07736 D5 -0.27328 D6 -0.03641 D7 0.24233 D8 0.04641 D9 -0.11860 D10 -0.13618 D11 -0.14705 D12 0.14777 D13 0.14954 D14 0.16471 D15 -0.04128 D16 -0.03952 D17 -0.02435 D18 0.04648 D19 0.04824 D20 0.06342 D21 -0.04318 D22 -0.04514 D23 -0.07566 D24 0.02016 D25 0.01820 D26 -0.01232 D27 0.04670 D28 0.04474 D29 0.01422 D30 0.01958 D31 -0.06353 D32 0.00580 D33 -0.07731 D34 0.02160 D35 -0.06150 D36 -0.02838 D37 0.03677 D38 -0.00812 D39 -0.02991 D40 0.03524 D41 -0.00965 D42 -0.03572 D43 0.02943 D44 -0.01546 D45 -0.03505 D46 0.04458 D47 -0.04878 D48 -0.07752 D49 -0.05131 D50 -0.08005 D51 -0.02889 D52 -0.05763 D53 0.08043 D54 0.03102 D55 0.03653 D56 -0.01288 D57 0.05074 D58 0.00132 D59 -0.06212 D60 -0.03615 Cosine: 0.262 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.60315 -0.48154 -0.12162 Cosine: 0.987 > 0.500 Length: 1.320 GDIIS step was calculated using 3 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.01149964 RMS(Int)= 0.00007995 Iteration 2 RMS(Cart)= 0.00012692 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55418 -0.00013 -0.00011 -0.00009 -0.00020 2.55398 R2 2.86515 0.00003 0.00003 0.00001 0.00004 2.86519 R3 2.29199 0.00005 0.00002 0.00011 0.00013 2.29212 R4 2.73463 0.00020 0.00013 0.00030 0.00042 2.73506 R5 2.88433 -0.00000 0.00009 0.00022 0.00031 2.88464 R6 2.06857 -0.00001 -0.00002 -0.00007 -0.00009 2.06848 R7 2.07288 0.00000 0.00001 0.00004 0.00005 2.07293 R8 2.88114 -0.00003 0.00005 0.00013 0.00018 2.88132 R9 2.06424 -0.00002 0.00002 -0.00009 -0.00006 2.06418 R10 2.06301 -0.00000 -0.00011 -0.00016 -0.00027 2.06274 R11 2.85647 0.00002 0.00004 0.00001 0.00005 2.85652 R12 2.06971 0.00001 -0.00009 -0.00014 -0.00023 2.06948 R13 2.07283 -0.00000 0.00005 0.00011 0.00016 2.07299 R14 2.91939 -0.00002 0.00000 0.00014 0.00014 2.91954 R15 2.06955 -0.00001 0.00002 -0.00012 -0.00010 2.06945 R16 2.07486 0.00000 0.00000 0.00005 0.00005 2.07491 R17 2.56232 -0.00005 -0.00001 -0.00000 -0.00001 2.56231 R18 2.29032 -0.00000 0.00002 0.00002 0.00003 2.29036 R19 2.89438 -0.00002 -0.00007 -0.00006 -0.00013 2.89425 R20 2.75712 0.00001 0.00007 -0.00020 -0.00014 2.75698 R21 2.07362 0.00002 -0.00003 0.00021 0.00018 2.07380 R22 1.84399 0.00006 0.00003 -0.00001 0.00001 1.84400 R23 2.55897 0.00003 0.00013 0.00025 0.00037 2.55935 R24 2.28935 0.00001 -0.00001 -0.00005 -0.00007 2.28928 R25 1.92551 0.00000 0.00001 -0.00006 -0.00005 1.92546 R26 1.92869 -0.00000 -0.00002 -0.00002 -0.00004 1.92865 R27 1.84486 0.00006 0.00002 -0.00009 -0.00007 1.84479 A1 1.92597 0.00003 0.00019 0.00012 0.00031 1.92628 A2 2.17599 0.00001 -0.00006 0.00034 0.00028 2.17627 A3 2.18110 -0.00005 -0.00013 -0.00046 -0.00059 2.18051 A4 2.06061 0.00005 -0.00023 0.00034 0.00011 2.06073 A5 1.95561 -0.00001 -0.00005 -0.00029 -0.00034 1.95527 A6 1.90459 0.00003 0.00014 0.00030 0.00044 1.90503 A7 1.88915 -0.00002 -0.00005 -0.00019 -0.00024 1.88891 A8 1.94984 0.00004 0.00000 0.00009 0.00010 1.94994 A9 1.91853 -0.00002 -0.00032 -0.00054 -0.00087 1.91766 A10 1.84175 -0.00002 0.00030 0.00068 0.00098 1.84273 A11 1.89021 -0.00001 0.00053 0.00109 0.00162 1.89182 A12 1.90254 0.00001 -0.00023 -0.00010 -0.00033 1.90221 A13 1.87637 -0.00003 -0.00059 -0.00140 -0.00200 1.87437 A14 1.95242 0.00001 -0.00025 -0.00036 -0.00061 1.95181 A15 1.93444 0.00002 0.00007 -0.00012 -0.00005 1.93439 A16 1.90601 -0.00001 0.00045 0.00085 0.00130 1.90730 A17 1.95899 0.00001 -0.00014 -0.00019 -0.00033 1.95866 A18 1.95106 -0.00001 0.00022 0.00026 0.00049 1.95155 A19 1.92093 -0.00002 -0.00040 -0.00065 -0.00105 1.91988 A20 1.90171 -0.00000 0.00039 0.00059 0.00098 1.90269 A21 1.88752 0.00001 -0.00030 -0.00054 -0.00085 1.88668 A22 1.83875 0.00001 0.00024 0.00055 0.00079 1.83954 A23 1.94679 -0.00001 0.00009 -0.00021 -0.00012 1.94666 A24 1.91537 -0.00000 0.00015 0.00024 0.00039 1.91576 A25 1.90901 0.00001 -0.00017 -0.00026 -0.00043 1.90858 A26 1.91221 0.00000 -0.00009 0.00006 -0.00003 1.91218 A27 1.90584 0.00001 -0.00002 0.00010 0.00008 1.90592 A28 1.87311 -0.00001 0.00003 0.00009 0.00012 1.87323 A29 1.94517 0.00000 0.00013 0.00014 0.00026 1.94543 A30 2.20014 -0.00002 -0.00015 -0.00020 -0.00035 2.19979 A31 2.13774 0.00002 0.00002 0.00005 0.00007 2.13781 A32 1.90890 0.00006 0.00004 0.00069 0.00073 1.90963 A33 1.92986 -0.00000 -0.00004 0.00013 0.00009 1.92994 A34 1.88876 -0.00000 0.00012 -0.00032 -0.00020 1.88856 A35 1.96762 -0.00005 0.00004 -0.00007 -0.00003 1.96759 A36 1.87248 0.00000 -0.00004 -0.00033 -0.00037 1.87211 A37 1.89371 -0.00000 -0.00011 -0.00014 -0.00025 1.89347 A38 1.85040 0.00002 -0.00003 0.00002 -0.00000 1.85039 A39 1.95966 -0.00000 0.00005 -0.00035 -0.00030 1.95937 A40 2.17805 -0.00003 0.00001 0.00043 0.00044 2.17849 A41 2.14535 0.00003 -0.00006 -0.00008 -0.00014 2.14521 A42 1.91030 0.00002 0.00008 -0.00036 -0.00028 1.91001 A43 1.89011 0.00001 0.00006 0.00020 0.00026 1.89037 A44 1.83293 -0.00001 0.00007 -0.00011 -0.00004 1.83289 A45 1.85858 0.00001 -0.00001 -0.00020 -0.00021 1.85837 D1 -3.10869 0.00010 -0.00030 -0.00155 -0.00185 -3.11054 D2 0.01607 0.00003 -0.00035 -0.00115 -0.00150 0.01457 D3 -2.87550 -0.00008 0.00345 0.01023 0.01368 -2.86182 D4 -0.70670 -0.00002 0.00352 0.01036 0.01388 -0.69281 D5 1.28936 -0.00004 0.00392 0.01121 0.01514 1.30450 D6 0.28298 -0.00001 0.00350 0.00981 0.01331 0.29629 D7 2.45178 0.00005 0.00358 0.00995 0.01352 2.46530 D8 -1.83534 0.00003 0.00397 0.01080 0.01477 -1.82057 D9 2.23957 -0.00007 -0.00834 -0.02066 -0.02900 2.21058 D10 0.11157 -0.00008 -0.00822 -0.02083 -0.02904 0.08252 D11 -1.95250 -0.00006 -0.00830 -0.02099 -0.02929 -1.98179 D12 -2.92844 0.00004 0.00007 0.00181 0.00188 -2.92656 D13 1.21174 0.00005 -0.00050 0.00098 0.00048 1.21222 D14 -0.82528 0.00005 -0.00068 0.00054 -0.00014 -0.82541 D15 1.21137 -0.00001 -0.00008 0.00156 0.00148 1.21285 D16 -0.93164 -0.00001 -0.00065 0.00073 0.00008 -0.93156 D17 -2.96865 -0.00000 -0.00083 0.00030 -0.00053 -2.96919 D18 -0.82710 0.00000 -0.00025 0.00101 0.00076 -0.82634 D19 -2.97011 0.00001 -0.00082 0.00018 -0.00064 -2.97075 D20 1.27606 0.00001 -0.00100 -0.00025 -0.00125 1.27480 D21 3.06676 -0.00001 -0.00017 -0.00123 -0.00140 3.06537 D22 -1.09393 -0.00002 -0.00012 -0.00113 -0.00126 -1.09519 D23 0.95661 -0.00002 -0.00009 -0.00104 -0.00113 0.95548 D24 -1.11930 0.00000 -0.00027 -0.00086 -0.00112 -1.12042 D25 1.00319 -0.00000 -0.00022 -0.00077 -0.00098 1.00221 D26 3.05374 -0.00001 -0.00019 -0.00067 -0.00086 3.05288 D27 1.01245 0.00002 0.00019 -0.00011 0.00008 1.01253 D28 3.13493 0.00001 0.00024 -0.00002 0.00022 3.13516 D29 -1.09771 0.00001 0.00027 0.00007 0.00034 -1.09736 D30 -2.92401 0.00001 0.00593 0.00902 0.01495 -2.90906 D31 0.23497 -0.00001 0.00631 0.00978 0.01609 0.25105 D32 -0.75338 -0.00000 0.00640 0.00966 0.01606 -0.73732 D33 2.40559 -0.00002 0.00678 0.01041 0.01720 2.42279 D34 1.23680 0.00001 0.00672 0.01032 0.01705 1.25385 D35 -1.88741 -0.00001 0.00710 0.01108 0.01819 -1.86922 D36 3.04202 0.00001 0.00112 0.00043 0.00155 3.04358 D37 -1.06440 -0.00001 0.00117 0.00092 0.00208 -1.06232 D38 1.00748 -0.00002 0.00108 0.00063 0.00171 1.00919 D39 0.91770 0.00002 0.00093 0.00024 0.00117 0.91887 D40 3.09447 -0.00000 0.00098 0.00072 0.00169 3.09616 D41 -1.11685 -0.00001 0.00089 0.00043 0.00132 -1.11552 D42 -1.12916 0.00003 0.00095 0.00004 0.00099 -1.12817 D43 1.04761 0.00000 0.00100 0.00052 0.00152 1.04913 D44 3.11948 -0.00001 0.00092 0.00023 0.00115 3.12063 D45 -3.11212 -0.00001 0.00085 0.00125 0.00210 -3.11001 D46 0.01282 0.00001 0.00048 0.00052 0.00101 0.01383 D47 -1.22758 -0.00006 -0.00008 0.00506 0.00497 -1.22261 D48 1.89718 0.00001 0.00010 0.00518 0.00528 1.90246 D49 2.90099 -0.00006 -0.00008 0.00443 0.00435 2.90535 D50 -0.25743 0.00001 0.00010 0.00456 0.00466 -0.25277 D51 0.81725 -0.00003 0.00006 0.00486 0.00492 0.82217 D52 -2.34118 0.00004 0.00024 0.00499 0.00523 -2.33595 D53 2.96388 0.00001 -0.00044 0.00008 -0.00036 2.96352 D54 -1.33018 0.00001 -0.00029 -0.00012 -0.00041 -1.33059 D55 -1.17638 0.00005 -0.00039 0.00102 0.00063 -1.17575 D56 0.81275 0.00005 -0.00024 0.00082 0.00057 0.81332 D57 0.89502 0.00001 -0.00050 0.00048 -0.00002 0.89501 D58 2.88415 0.00002 -0.00035 0.00028 -0.00007 2.88407 D59 3.11057 0.00005 0.00041 0.00058 0.00098 3.11155 D60 -0.01456 -0.00002 0.00023 0.00045 0.00068 -0.01388 Item Value Threshold Converged? Maximum Force 0.000196 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.067261 0.010000 NO RMS Displacement 0.011512 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351509 0.000000 3 C 1.516191 2.356223 0.000000 4 O 1.212935 2.272400 2.424095 0.000000 5 C 2.400471 1.447329 3.719539 2.737300 0.000000 6 C 2.522922 3.688232 1.526486 2.836601 4.907871 7 C 3.485952 2.410857 4.606164 3.904492 1.524732 8 C 3.858579 4.875589 2.522006 4.292083 6.206468 9 C 4.796983 3.792420 6.053182 4.969543 2.537933 10 O 4.892555 6.006265 3.707060 5.109314 7.271038 11 O 4.314365 5.117215 2.850542 4.952562 6.514539 12 C 5.933906 4.921587 7.053014 6.170379 3.873938 13 N 5.370940 4.256227 6.611339 5.599813 2.973519 14 O 6.051277 5.253231 7.130202 6.173968 4.344412 15 O 6.881830 5.755039 7.920923 7.223383 4.758772 16 H 2.141452 2.482021 1.094591 3.204031 3.900837 17 H 2.131325 2.724605 1.096948 3.018071 4.062542 18 H 2.445659 2.077676 3.941041 2.258234 1.092315 19 H 3.050552 2.056887 4.274822 3.397642 1.091553 20 H 2.875200 3.989449 2.184470 3.046506 5.105052 21 H 2.678695 3.993969 2.163104 2.559596 5.024508 22 H 3.472889 2.680089 4.497243 3.822048 2.157165 23 H 3.867835 2.610995 4.718843 4.550250 2.154067 24 H 4.847427 4.088369 6.232005 4.746772 2.741151 25 H 5.682969 6.732612 4.387076 5.979729 8.049924 26 H 6.226276 5.187288 7.530670 6.324620 3.833590 27 H 5.811339 4.571891 6.902171 6.217433 3.491472 28 H 6.913475 6.088534 7.909272 7.087398 5.248217 6 7 8 9 10 6 C 0.000000 7 C 5.940421 0.000000 8 C 1.511604 7.086668 0.000000 9 C 7.308055 1.544953 8.534911 0.000000 10 O 2.371390 8.267667 1.355919 9.665945 0.000000 11 O 2.430976 7.179497 1.212006 8.690979 2.252297 12 C 8.370731 2.511089 9.478493 1.531573 10.679763 13 N 7.863265 2.469779 9.126830 1.458932 10.213261 14 O 8.361907 2.998716 9.413018 2.398275 10.605884 15 O 9.305734 3.397947 10.364718 2.435581 11.597664 16 H 2.182925 4.783483 2.874322 6.236738 4.020738 17 H 2.161464 4.611451 2.678141 6.119307 3.998791 18 H 4.877065 2.180967 6.277636 2.839891 7.233688 19 H 5.416045 2.167965 6.728087 2.775501 7.729652 20 H 1.095122 6.326466 2.136117 7.606358 2.514224 21 H 1.096980 6.024991 2.125693 7.306903 2.715721 22 H 5.781581 1.095105 6.844917 2.172321 8.049811 23 H 6.173781 1.097993 7.181382 2.169858 8.422929 24 H 7.332356 2.156535 8.639451 1.097410 9.691153 25 H 3.200217 8.961813 1.876427 10.402148 0.975805 26 H 8.726774 3.351271 10.033249 2.038611 11.086269 27 H 8.249019 2.785394 9.418527 2.026246 10.559368 28 H 9.169144 3.832354 10.148064 3.229332 11.369822 11 12 13 14 15 11 O 0.000000 12 C 9.483296 0.000000 13 N 9.336992 2.490233 0.000000 14 O 9.387106 1.354349 3.669502 0.000000 15 O 10.299786 1.211435 2.824206 2.254943 0.000000 16 H 3.044809 7.250551 6.599877 7.500654 7.993777 17 H 2.586317 6.911938 6.847291 6.850604 7.765493 18 H 6.728802 4.202278 3.414347 4.465767 5.226247 19 H 7.085787 4.213805 2.631725 4.949114 4.918462 20 H 3.197482 8.800253 7.991010 8.909810 9.717243 21 H 3.038122 8.345530 7.990832 8.195395 9.368008 22 H 6.869708 2.683692 3.409378 2.646019 3.700788 23 H 7.133519 2.776970 2.716621 3.447014 3.330561 24 H 8.908686 2.132523 2.085227 2.549481 3.166762 25 H 2.277800 11.346911 10.976504 11.242830 12.236476 26 H 10.285829 2.754156 1.018908 3.901778 2.938267 27 H 9.520594 2.584028 1.020599 3.898593 2.521675 28 H 10.038849 1.880760 4.358612 0.976219 2.290926 16 17 18 19 20 16 H 0.000000 17 H 1.745403 0.000000 18 H 4.353640 4.341348 0.000000 19 H 4.231005 4.776461 1.781020 0.000000 20 H 2.510603 3.079666 5.037362 5.421834 0.000000 21 H 3.079504 2.584618 4.772975 5.653902 1.743737 22 H 4.864943 4.292519 2.502134 3.069022 6.328632 23 H 4.680235 4.649577 3.075714 2.516749 6.577383 24 H 6.564998 6.354496 2.597715 3.071644 7.599745 25 H 4.619342 4.509370 8.069362 8.528071 3.437304 26 H 7.559338 7.784949 4.081578 3.473440 8.819819 27 H 6.765746 7.069080 4.146308 3.113167 8.409698 28 H 8.253572 7.545941 5.427238 5.825252 9.763275 21 22 23 24 25 21 H 0.000000 22 H 5.739337 0.000000 23 H 6.426982 1.766668 0.000000 24 H 7.182663 2.507616 3.062859 0.000000 25 H 3.557556 8.701264 9.048385 10.474096 0.000000 26 H 8.791342 4.180515 3.682144 2.315282 11.874645 27 H 8.478677 3.728883 2.622622 2.915283 11.271161 28 H 9.014909 3.458506 4.100261 3.463013 11.964360 26 27 28 26 H 0.000000 27 H 1.618234 0.000000 28 H 4.511822 4.428363 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286667 -0.565488 0.256694 2 8 0 0.214338 -0.487386 -0.562200 3 6 0 2.499489 0.063739 -0.400551 4 8 0 1.273319 -1.053685 1.366962 5 6 0 -1.048767 -1.005436 -0.081624 6 6 0 3.799001 -0.337402 0.292639 7 6 0 -2.103391 0.085952 -0.228066 8 6 0 4.970481 0.505612 -0.156703 9 6 0 -3.507387 -0.425834 0.164042 10 8 0 6.150442 -0.036074 0.234170 11 8 0 4.904605 1.548195 -0.771226 12 6 0 -4.500647 0.739617 0.134500 13 7 0 -3.909593 -1.531427 -0.698732 14 8 0 -4.285821 1.622468 1.138833 15 8 0 -5.373433 0.883792 -0.693167 16 1 0 2.509117 -0.199355 -1.463009 17 1 0 2.380552 1.153734 -0.367998 18 1 0 -0.931496 -1.320116 0.957788 19 1 0 -1.300119 -1.872904 -0.694657 20 1 0 4.037022 -1.394073 0.131131 21 1 0 3.695020 -0.224978 1.378878 22 1 0 -1.837792 0.944028 0.398366 23 1 0 -2.123891 0.434823 -1.268959 24 1 0 -3.463118 -0.789889 1.198359 25 1 0 6.843333 0.580714 -0.068599 26 1 0 -4.752549 -1.964343 -0.324321 27 1 0 -4.188362 -1.147852 -1.602491 28 1 0 -4.940846 2.337156 1.024082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7042736 0.1539348 0.1493969 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 966.5129106792 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809337705 A.U. after 11 cycles Convg = 0.3328D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000165959 RMS 0.000043726 Step number 54 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 7.48D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.81303 0.00001 0.00034 0.00135 0.00164 Eigenvalues --- 0.00250 0.00303 0.00408 0.00857 0.03180 Eigenvalues --- 0.03504 0.03803 0.03964 0.04031 0.04327 Eigenvalues --- 0.04527 0.04735 0.04911 0.05029 0.05221 Eigenvalues --- 0.05352 0.05476 0.05600 0.05641 0.06174 Eigenvalues --- 0.06908 0.08217 0.09154 0.09681 0.11749 Eigenvalues --- 0.12400 0.12763 0.13480 0.13756 0.15939 Eigenvalues --- 0.15993 0.16326 0.16428 0.17333 0.18903 Eigenvalues --- 0.20873 0.21260 0.22091 0.23019 0.23590 Eigenvalues --- 0.24387 0.24482 0.25529 0.27115 0.27928 Eigenvalues --- 0.28547 0.29120 0.30777 0.33724 0.34016 Eigenvalues --- 0.34286 0.34339 0.34395 0.34447 0.34498 Eigenvalues --- 0.34556 0.34709 0.35600 0.36868 0.37961 Eigenvalues --- 0.38278 0.43779 0.43995 0.45903 0.51835 Eigenvalues --- 0.59797 0.75205 0.76668 0.89635 0.92429 Eigenvalues --- 0.94182 0.99261 1.219701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.813031 Eigenvector: 1 R1 0.02671 R2 -0.10489 R3 -0.01596 R4 -0.09288 R5 -0.08795 R6 0.00202 R7 0.05383 R8 0.01209 R9 0.03301 R10 -0.05006 R11 -0.03497 R12 -0.01839 R13 0.03036 R14 0.06632 R15 -0.01530 R16 0.02231 R17 0.05418 R18 -0.04453 R19 0.04203 R20 -0.19254 R21 0.04239 R22 -0.11455 R23 0.03025 R24 -0.08592 R25 -0.02908 R26 -0.00638 R27 -0.16680 A1 -0.09396 A2 0.03660 A3 0.05277 A4 0.11419 A5 0.13798 A6 -0.02371 A7 -0.10916 A8 0.14062 A9 -0.06360 A10 -0.10441 A11 0.06392 A12 0.03895 A13 -0.09953 A14 -0.04342 A15 -0.00568 A16 0.04399 A17 0.00049 A18 -0.01807 A19 -0.00485 A20 0.01132 A21 0.01060 A22 0.00156 A23 -0.00555 A24 0.01390 A25 -0.03790 A26 -0.00380 A27 0.04624 A28 -0.01307 A29 0.01751 A30 -0.00943 A31 -0.00676 A32 -0.10780 A33 -0.00218 A34 0.05469 A35 0.12552 A36 -0.00600 A37 -0.06515 A38 0.01521 A39 -0.21468 A40 0.23328 A41 -0.01956 A42 -0.05850 A43 -0.02177 A44 -0.01361 A45 0.01028 D1 0.40684 D2 0.11128 D3 -0.32574 D4 -0.06640 D5 -0.25981 D6 -0.02911 D7 0.23023 D8 0.03682 D9 -0.10206 D10 -0.11191 D11 -0.12956 D12 0.13862 D13 0.13689 D14 0.14903 D15 -0.03572 D16 -0.03746 D17 -0.02531 D18 0.04801 D19 0.04627 D20 0.05842 D21 -0.04310 D22 -0.04208 D23 -0.07210 D24 0.02042 D25 0.02144 D26 -0.00858 D27 0.04245 D28 0.04347 D29 0.01345 D30 0.02522 D31 -0.05411 D32 0.01061 D33 -0.06872 D34 0.02379 D35 -0.05555 D36 -0.03160 D37 0.05085 D38 0.00364 D39 -0.04288 D40 0.03958 D41 -0.00763 D42 -0.05171 D43 0.03075 D44 -0.01646 D45 -0.03041 D46 0.04560 D47 -0.01848 D48 -0.08345 D49 -0.02421 D50 -0.08917 D51 -0.01413 D52 -0.07910 D53 0.07986 D54 0.02182 D55 0.02813 D56 -0.02991 D57 0.05422 D58 -0.00382 D59 -0.09226 D60 -0.03156 Cosine: -0.011 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.55381 -0.23265 -0.37170 0.05053 Cosine: 0.949 > 0.500 Length: 1.644 GDIIS step was calculated using 4 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.01731432 RMS(Int)= 0.00016103 Iteration 2 RMS(Cart)= 0.00025059 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55398 -0.00004 -0.00026 0.00016 -0.00010 2.55389 R2 2.86519 0.00004 0.00008 -0.00005 0.00003 2.86522 R3 2.29212 -0.00000 0.00009 -0.00000 0.00009 2.29221 R4 2.73506 0.00012 0.00037 0.00010 0.00047 2.73553 R5 2.88464 -0.00003 0.00019 0.00023 0.00042 2.88506 R6 2.06848 -0.00001 -0.00006 -0.00005 -0.00011 2.06836 R7 2.07293 0.00000 0.00004 -0.00003 0.00001 2.07294 R8 2.88132 -0.00002 0.00008 0.00019 0.00027 2.88160 R9 2.06418 -0.00003 -0.00003 -0.00007 -0.00010 2.06408 R10 2.06274 0.00002 -0.00019 -0.00011 -0.00030 2.06244 R11 2.85652 0.00003 0.00006 0.00005 0.00010 2.85662 R12 2.06948 0.00003 -0.00015 -0.00013 -0.00027 2.06921 R13 2.07299 -0.00002 0.00009 0.00009 0.00018 2.07317 R14 2.91954 -0.00006 0.00005 0.00013 0.00018 2.91972 R15 2.06945 0.00001 -0.00004 -0.00005 -0.00009 2.06936 R16 2.07491 -0.00000 0.00003 0.00004 0.00007 2.07497 R17 2.56231 -0.00008 -0.00003 -0.00000 -0.00003 2.56228 R18 2.29036 -0.00003 0.00003 0.00000 0.00003 2.29039 R19 2.89425 -0.00000 -0.00011 0.00008 -0.00003 2.89422 R20 2.75698 0.00007 -0.00001 -0.00022 -0.00024 2.75674 R21 2.07380 -0.00002 0.00007 0.00008 0.00015 2.07395 R22 1.84400 0.00007 0.00003 0.00005 0.00009 1.84409 R23 2.55935 -0.00009 0.00029 -0.00001 0.00029 2.55963 R24 2.28928 0.00002 -0.00005 -0.00003 -0.00008 2.28920 R25 1.92546 0.00003 -0.00002 -0.00001 -0.00003 1.92543 R26 1.92865 0.00001 -0.00003 -0.00003 -0.00006 1.92860 R27 1.84479 0.00010 -0.00001 -0.00001 -0.00002 1.84477 A1 1.92628 0.00002 0.00029 0.00013 0.00042 1.92670 A2 2.17627 0.00000 0.00010 0.00016 0.00026 2.17653 A3 2.18051 -0.00002 -0.00039 -0.00028 -0.00067 2.17984 A4 2.06073 0.00010 -0.00008 0.00007 -0.00001 2.06072 A5 1.95527 0.00001 -0.00017 -0.00041 -0.00058 1.95468 A6 1.90503 0.00002 0.00034 0.00005 0.00038 1.90541 A7 1.88891 -0.00002 -0.00021 0.00025 0.00004 1.88896 A8 1.94994 0.00006 0.00009 -0.00017 -0.00008 1.94986 A9 1.91766 -0.00004 -0.00061 -0.00039 -0.00100 1.91666 A10 1.84273 -0.00003 0.00060 0.00075 0.00135 1.84408 A11 1.89182 -0.00005 0.00096 0.00118 0.00214 1.89396 A12 1.90221 0.00003 -0.00030 -0.00013 -0.00043 1.90178 A13 1.87437 -0.00001 -0.00125 -0.00127 -0.00252 1.87185 A14 1.95181 0.00003 -0.00033 -0.00055 -0.00089 1.95092 A15 1.93439 0.00003 0.00002 0.00000 0.00002 1.93441 A16 1.90730 -0.00002 0.00085 0.00074 0.00159 1.90889 A17 1.95866 0.00003 -0.00023 -0.00014 -0.00037 1.95829 A18 1.95155 -0.00001 0.00033 0.00026 0.00059 1.95214 A19 1.91988 -0.00003 -0.00072 -0.00059 -0.00131 1.91857 A20 1.90269 -0.00002 0.00064 0.00062 0.00126 1.90395 A21 1.88668 0.00002 -0.00052 -0.00055 -0.00107 1.88561 A22 1.83954 0.00001 0.00051 0.00041 0.00092 1.84046 A23 1.94666 -0.00000 0.00001 -0.00016 -0.00014 1.94652 A24 1.91576 -0.00002 0.00028 0.00015 0.00043 1.91619 A25 1.90858 0.00003 -0.00030 -0.00016 -0.00046 1.90812 A26 1.91218 0.00000 -0.00008 -0.00010 -0.00019 1.91199 A27 1.90592 0.00000 0.00004 0.00015 0.00018 1.90611 A28 1.87323 -0.00001 0.00006 0.00013 0.00019 1.87343 A29 1.94543 0.00000 0.00020 0.00012 0.00033 1.94575 A30 2.19979 0.00000 -0.00027 -0.00019 -0.00046 2.19933 A31 2.13781 -0.00001 0.00005 0.00006 0.00011 2.13792 A32 1.90963 0.00002 0.00042 0.00027 0.00068 1.91031 A33 1.92994 0.00001 0.00002 0.00009 0.00011 1.93005 A34 1.88856 0.00000 -0.00000 -0.00043 -0.00043 1.88813 A35 1.96759 -0.00004 0.00004 0.00026 0.00029 1.96788 A36 1.87211 0.00001 -0.00026 -0.00030 -0.00056 1.87155 A37 1.89347 -0.00001 -0.00023 0.00008 -0.00015 1.89331 A38 1.85039 0.00003 -0.00000 -0.00005 -0.00005 1.85035 A39 1.95937 0.00006 -0.00016 -0.00017 -0.00033 1.95903 A40 2.17849 -0.00010 0.00025 0.00018 0.00043 2.17892 A41 2.14521 0.00005 -0.00009 -0.00001 -0.00010 2.14511 A42 1.91001 0.00008 -0.00008 0.00000 -0.00008 1.90993 A43 1.89037 -0.00000 0.00018 0.00009 0.00027 1.89064 A44 1.83289 -0.00002 -0.00002 -0.00017 -0.00019 1.83270 A45 1.85837 0.00004 -0.00009 0.00005 -0.00005 1.85833 D1 -3.11054 0.00017 -0.00068 -0.00218 -0.00286 -3.11340 D2 0.01457 0.00005 -0.00064 -0.00167 -0.00231 0.01227 D3 -2.86182 -0.00014 0.00817 0.00719 0.01536 -2.84646 D4 -0.69281 -0.00004 0.00841 0.00672 0.01513 -0.67768 D5 1.30450 -0.00008 0.00918 0.00776 0.01695 1.32145 D6 0.29629 -0.00002 0.00812 0.00667 0.01479 0.31109 D7 2.46530 0.00008 0.00836 0.00621 0.01456 2.47987 D8 -1.82057 0.00004 0.00914 0.00725 0.01638 -1.80419 D9 2.21058 -0.00010 -0.01765 -0.02252 -0.04016 2.17041 D10 0.08252 -0.00012 -0.01765 -0.02249 -0.04013 0.04239 D11 -1.98179 -0.00010 -0.01780 -0.02258 -0.04038 -2.02216 D12 -2.92656 0.00005 0.00109 -0.00049 0.00061 -2.92595 D13 1.21222 0.00006 0.00017 -0.00139 -0.00122 1.21100 D14 -0.82541 0.00008 -0.00020 -0.00169 -0.00189 -0.82730 D15 1.21285 -0.00002 0.00071 -0.00012 0.00059 1.21344 D16 -0.93156 -0.00002 -0.00020 -0.00103 -0.00123 -0.93279 D17 -2.96919 0.00000 -0.00058 -0.00132 -0.00190 -2.97109 D18 -0.82634 0.00001 0.00030 -0.00070 -0.00040 -0.82674 D19 -2.97075 0.00001 -0.00062 -0.00161 -0.00222 -2.97297 D20 1.27480 0.00003 -0.00099 -0.00190 -0.00290 1.27191 D21 3.06537 -0.00001 -0.00077 -0.00170 -0.00247 3.06290 D22 -1.09519 -0.00002 -0.00068 -0.00183 -0.00251 -1.09770 D23 0.95548 -0.00003 -0.00062 -0.00168 -0.00230 0.95318 D24 -1.12042 0.00001 -0.00072 -0.00143 -0.00215 -1.12257 D25 1.00221 -0.00000 -0.00063 -0.00156 -0.00219 1.00002 D26 3.05288 -0.00001 -0.00057 -0.00141 -0.00198 3.05090 D27 1.01253 0.00002 0.00016 -0.00087 -0.00071 1.01181 D28 3.13516 0.00001 0.00025 -0.00100 -0.00075 3.13440 D29 -1.09736 0.00000 0.00030 -0.00085 -0.00054 -1.09791 D30 -2.90906 -0.00000 0.00973 0.00992 0.01966 -2.88940 D31 0.25105 -0.00003 0.01042 0.01077 0.02118 0.27224 D32 -0.73732 -0.00001 0.01047 0.01061 0.02109 -0.71624 D33 2.42279 -0.00003 0.01115 0.01146 0.02262 2.44540 D34 1.25385 -0.00000 0.01113 0.01113 0.02225 1.27610 D35 -1.86922 -0.00002 0.01181 0.01197 0.02378 -1.84544 D36 3.04358 -0.00000 0.00142 -0.00006 0.00137 3.04494 D37 -1.06232 -0.00003 0.00178 0.00052 0.00229 -1.06002 D38 1.00919 -0.00003 0.00151 0.00040 0.00191 1.01109 D39 0.91887 0.00003 0.00113 -0.00008 0.00105 0.91992 D40 3.09616 -0.00000 0.00148 0.00050 0.00198 3.09814 D41 -1.11552 -0.00000 0.00121 0.00038 0.00159 -1.11393 D42 -1.12817 0.00003 0.00108 -0.00026 0.00082 -1.12735 D43 1.04913 0.00000 0.00144 0.00031 0.00175 1.05087 D44 3.12063 0.00001 0.00117 0.00019 0.00136 3.12198 D45 -3.11001 -0.00002 0.00140 0.00128 0.00268 -3.10733 D46 0.01383 0.00000 0.00075 0.00046 0.00121 0.01504 D47 -1.22261 -0.00006 0.00326 0.00554 0.00880 -1.21381 D48 1.90246 0.00001 0.00365 0.00522 0.00887 1.91133 D49 2.90535 -0.00006 0.00290 0.00505 0.00795 2.91330 D50 -0.25277 0.00001 0.00329 0.00474 0.00802 -0.24475 D51 0.82217 -0.00004 0.00334 0.00500 0.00834 0.83051 D52 -2.33595 0.00003 0.00372 0.00469 0.00841 -2.32754 D53 2.96352 0.00002 -0.00004 0.00030 0.00026 2.96378 D54 -1.33059 0.00003 -0.00001 0.00015 0.00013 -1.33046 D55 -1.17575 0.00003 0.00054 0.00089 0.00143 -1.17431 D56 0.81332 0.00004 0.00057 0.00074 0.00131 0.81463 D57 0.89501 0.00002 0.00009 0.00072 0.00081 0.89582 D58 2.88407 0.00003 0.00011 0.00058 0.00069 2.88477 D59 3.11155 0.00004 0.00090 -0.00012 0.00078 3.11233 D60 -0.01388 -0.00003 0.00052 0.00018 0.00071 -0.01317 Item Value Threshold Converged? Maximum Force 0.000166 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.088124 0.010000 NO RMS Displacement 0.017342 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351459 0.000000 3 C 1.516207 2.356539 0.000000 4 O 1.212983 2.272550 2.423733 0.000000 5 C 2.400642 1.447579 3.720050 2.737666 0.000000 6 C 2.522626 3.686180 1.526709 2.837483 4.905868 7 C 3.471644 2.413031 4.599671 3.877642 1.524875 8 C 3.858198 4.875311 2.521922 4.291139 6.206274 9 C 4.786857 3.793908 6.048495 4.948962 2.538008 10 O 4.892282 6.001465 3.704975 5.113709 7.267273 11 O 4.313740 5.122089 2.852414 4.946230 6.518433 12 C 5.917573 4.924503 7.045191 6.136377 3.874524 13 N 5.370158 4.255324 6.610578 5.599593 2.972273 14 O 6.023072 5.251847 7.112742 6.120948 4.341986 15 O 6.871186 5.761663 7.918462 7.196471 4.761778 16 H 2.141702 2.477774 1.094531 3.206906 3.897521 17 H 2.131375 2.732934 1.096953 3.012320 4.070184 18 H 2.444144 2.077542 3.940816 2.255317 1.092262 19 H 3.063844 2.055138 4.280916 3.423093 1.091395 20 H 2.874657 3.982337 2.184980 3.051625 5.097402 21 H 2.677799 3.993840 2.162420 2.557318 5.024603 22 H 3.447548 2.684129 4.485981 3.772475 2.157566 23 H 3.854828 2.612190 4.711703 4.527884 2.153880 24 H 4.837482 4.090187 6.227843 4.724798 2.741684 25 H 5.682694 6.729624 4.385610 5.982072 8.047744 26 H 6.226264 5.186663 7.530462 6.325655 3.832764 27 H 5.809393 4.570417 6.900339 6.215615 3.489715 28 H 6.885290 6.088892 7.892363 7.032659 5.246858 6 7 8 9 10 6 C 0.000000 7 C 5.929160 0.000000 8 C 1.511658 7.079721 0.000000 9 C 7.298680 1.545050 8.529259 0.000000 10 O 2.371684 8.258436 1.355901 9.658078 0.000000 11 O 2.430761 7.177137 1.212023 8.689387 2.252364 12 C 8.356136 2.511763 9.469110 1.531558 10.668845 13 N 7.862126 2.469850 9.125900 1.458806 10.209646 14 O 8.334322 2.994228 9.392591 2.398118 10.584826 15 O 9.297683 3.402374 10.361187 2.435799 11.592359 16 H 2.183020 4.782846 2.874358 6.235657 4.012306 17 H 2.160934 4.609808 2.677174 6.119753 3.999457 18 H 4.871461 2.180425 6.276001 2.840158 7.228402 19 H 5.424293 2.167986 6.733812 2.775166 7.731527 20 H 1.094978 6.313185 2.136984 7.593804 2.508501 21 H 1.097075 6.008157 2.125016 7.293445 2.725490 22 H 5.761255 1.095057 6.832674 2.172235 8.035853 23 H 6.164510 1.098029 7.174356 2.170107 8.413879 24 H 7.321553 2.156355 8.633703 1.097489 9.683048 25 H 3.200419 8.954854 1.876414 10.396338 0.975850 26 H 8.725932 3.351310 10.032767 2.038433 11.083244 27 H 8.248030 2.785581 9.416923 2.026302 10.555249 28 H 9.141406 3.829676 10.127677 3.229219 11.348943 11 12 13 14 15 11 O 0.000000 12 C 9.478348 0.000000 13 N 9.338494 2.490359 0.000000 14 O 9.371571 1.354500 3.670343 0.000000 15 O 10.300496 1.211391 2.823994 2.254979 0.000000 16 H 3.054027 7.251496 6.599392 7.493668 8.001811 17 H 2.583033 6.908151 6.847703 6.839968 7.764148 18 H 6.732243 4.202886 3.413479 4.464879 5.227978 19 H 7.093440 4.213510 2.629958 4.946805 4.919980 20 H 3.202710 8.784120 7.989375 8.878917 9.710107 21 H 3.029531 8.321998 7.989128 8.156499 9.349790 22 H 6.863846 2.684832 3.409304 2.640353 3.706049 23 H 7.129818 2.777551 2.717711 3.440414 3.337236 24 H 8.907752 2.132145 2.085065 2.551854 3.164576 25 H 2.277876 11.338573 10.973679 11.224952 12.233588 26 H 10.287690 2.753606 1.018895 3.904657 2.934344 27 H 9.520848 2.584969 1.020569 3.898812 2.524274 28 H 10.023382 1.880852 4.359318 0.976208 2.290903 16 17 18 19 20 16 H 0.000000 17 H 1.746255 0.000000 18 H 4.346152 4.354328 0.000000 19 H 4.229589 4.784271 1.781850 0.000000 20 H 2.511569 3.079603 5.019675 5.427886 0.000000 21 H 3.079086 2.581878 4.772540 5.667392 1.744309 22 H 4.863615 4.290181 2.501058 3.069176 6.304568 23 H 4.682580 4.640728 3.075068 2.516639 6.571236 24 H 6.561689 6.359724 2.598510 3.072205 7.581514 25 H 4.613361 4.509625 8.066386 8.530055 3.434264 26 H 7.558399 7.786870 4.081307 3.472246 8.817377 27 H 6.766885 7.064976 4.145057 3.110234 8.411604 28 H 8.249334 7.534621 5.426905 5.823550 9.733379 21 22 23 24 25 21 H 0.000000 22 H 5.709068 0.000000 23 H 6.410278 1.766784 0.000000 24 H 7.169639 2.506579 3.062906 0.000000 25 H 3.563395 8.690890 9.040834 10.468562 0.000000 26 H 8.790773 4.180258 3.682998 2.315263 11.872425 27 H 8.475138 3.729523 2.623791 2.915347 11.267475 28 H 8.973695 3.455524 4.095736 3.464263 11.946786 26 27 28 26 H 0.000000 27 H 1.618082 0.000000 28 H 4.513740 4.428998 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279774 -0.549113 0.267346 2 8 0 0.216640 -0.517003 -0.566414 3 6 0 2.497727 0.052422 -0.406175 4 8 0 1.256192 -0.982028 1.400199 5 6 0 -1.049042 -1.020056 -0.076033 6 6 0 3.792161 -0.325993 0.309424 7 6 0 -2.098589 0.075103 -0.231984 8 6 0 4.968187 0.497540 -0.163720 9 6 0 -3.504458 -0.425894 0.167661 10 8 0 6.145883 -0.044907 0.232829 11 8 0 4.907060 1.527904 -0.799026 12 6 0 -4.493300 0.742928 0.126236 13 7 0 -3.912246 -1.540215 -0.680933 14 8 0 -4.266498 1.641696 1.113883 15 8 0 -5.372337 0.876981 -0.696437 16 1 0 2.513010 -0.250137 -1.457946 17 1 0 2.382086 1.143238 -0.413547 18 1 0 -0.930757 -1.322483 0.966839 19 1 0 -1.306012 -1.892658 -0.679087 20 1 0 4.028041 -1.388601 0.190254 21 1 0 3.681334 -0.170578 1.389766 22 1 0 -1.828131 0.938389 0.385056 23 1 0 -2.118832 0.412951 -1.276549 24 1 0 -3.460200 -0.777663 1.206305 25 1 0 6.841854 0.561041 -0.084557 26 1 0 -4.756804 -1.964622 -0.300476 27 1 0 -4.190200 -1.166910 -1.589198 28 1 0 -4.919955 2.356772 0.992884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7057961 0.1541831 0.1497590 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 966.8583977637 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809343056 A.U. after 11 cycles Convg = 0.8568D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000249388 RMS 0.000063294 Step number 55 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.57D-01 RLast= 9.86D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.98305 -0.00114 0.00000 0.00040 0.00041 Eigenvalues --- 0.00227 0.00312 0.00376 0.00827 0.02847 Eigenvalues --- 0.03389 0.03782 0.03956 0.04017 0.04306 Eigenvalues --- 0.04514 0.04665 0.04890 0.04995 0.05175 Eigenvalues --- 0.05243 0.05356 0.05541 0.05649 0.06092 Eigenvalues --- 0.06669 0.08144 0.08993 0.09642 0.11531 Eigenvalues --- 0.12250 0.12741 0.13458 0.13628 0.15240 Eigenvalues --- 0.15574 0.16209 0.16281 0.17131 0.18490 Eigenvalues --- 0.19452 0.21070 0.21489 0.22115 0.22716 Eigenvalues --- 0.23636 0.24496 0.25544 0.26583 0.27584 Eigenvalues --- 0.27957 0.28573 0.29003 0.33648 0.33713 Eigenvalues --- 0.34031 0.34235 0.34345 0.34392 0.34468 Eigenvalues --- 0.34548 0.34616 0.34958 0.36340 0.37810 Eigenvalues --- 0.38199 0.40202 0.43942 0.44244 0.52134 Eigenvalues --- 0.56718 0.74156 0.76710 0.89348 0.91449 Eigenvalues --- 0.93639 0.97826 1.212821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.983046 Eigenvector: 1 R1 0.02888 R2 -0.10936 R3 -0.00455 R4 -0.07391 R5 -0.09682 R6 0.00546 R7 0.05371 R8 0.01841 R9 0.02843 R10 -0.05398 R11 -0.03686 R12 -0.02425 R13 0.03292 R14 0.07061 R15 -0.02967 R16 0.02756 R17 0.06810 R18 -0.03895 R19 0.04482 R20 -0.17727 R21 0.05814 R22 -0.12437 R23 0.07053 R24 -0.09128 R25 -0.03276 R26 -0.00240 R27 -0.17767 A1 -0.12958 A2 0.08436 A3 0.04103 A4 0.18550 A5 0.14683 A6 -0.02993 A7 -0.11076 A8 0.13183 A9 -0.05721 A10 -0.10314 A11 0.05920 A12 0.04439 A13 -0.10737 A14 -0.03316 A15 -0.01118 A16 0.04586 A17 -0.00958 A18 -0.01559 A19 0.00187 A20 0.01442 A21 0.01161 A22 -0.00121 A23 -0.02111 A24 0.02124 A25 -0.03173 A26 0.00714 A27 0.04407 A28 -0.01950 A29 0.01076 A30 -0.01022 A31 0.00076 A32 -0.07856 A33 -0.01683 A34 0.05450 A35 0.11824 A36 -0.01329 A37 -0.06489 A38 0.01141 A39 -0.21608 A40 0.25784 A41 -0.04259 A42 -0.07361 A43 0.00742 A44 -0.01678 A45 0.00247 D1 0.38618 D2 0.10636 D3 -0.30442 D4 -0.05476 D5 -0.25104 D6 -0.02443 D7 0.22523 D8 0.02895 D9 -0.08406 D10 -0.10694 D11 -0.12535 D12 0.12884 D13 0.12869 D14 0.13850 D15 -0.03722 D16 -0.03737 D17 -0.02756 D18 0.04629 D19 0.04615 D20 0.05595 D21 -0.06002 D22 -0.05049 D23 -0.08042 D24 0.01347 D25 0.02300 D26 -0.00693 D27 0.04116 D28 0.05069 D29 0.02076 D30 0.02645 D31 -0.04627 D32 0.01023 D33 -0.06248 D34 0.02229 D35 -0.05042 D36 -0.02469 D37 0.05889 D38 0.00339 D39 -0.04242 D40 0.04117 D41 -0.01434 D42 -0.04853 D43 0.03506 D44 -0.02044 D45 -0.02478 D46 0.04480 D47 -0.03327 D48 -0.08939 D49 -0.03659 D50 -0.09270 D51 -0.01766 D52 -0.07377 D53 0.06459 D54 0.01052 D55 0.03487 D56 -0.01920 D57 0.04757 D58 -0.00651 D59 -0.07903 D60 -0.02750 Eigenvalue 2 out of range, new value = 0.001138 Eigenvector: 1 R1 -0.02869 R2 0.00981 R3 0.00418 R4 0.04921 R5 0.00647 R6 -0.00179 R7 -0.00219 R8 -0.00981 R9 -0.00428 R10 0.00047 R11 0.00832 R12 0.00354 R13 -0.00351 R14 -0.00933 R15 0.00158 R16 0.00268 R17 -0.00869 R18 0.00076 R19 0.00155 R20 -0.00383 R21 -0.00182 R22 0.01059 R23 0.00745 R24 -0.00556 R25 0.00280 R26 -0.00301 R27 0.00972 A1 0.02610 A2 -0.00912 A3 -0.01721 A4 -0.03415 A5 -0.01664 A6 0.01323 A7 0.00574 A8 -0.00274 A9 -0.00828 A10 0.01060 A11 -0.02260 A12 -0.01595 A13 -0.00346 A14 0.01979 A15 0.02458 A16 -0.00416 A17 0.00708 A18 -0.01106 A19 -0.00416 A20 -0.00327 A21 0.01217 A22 -0.00045 A23 0.00738 A24 0.00648 A25 0.00182 A26 -0.01878 A27 0.01170 A28 -0.00915 A29 0.00044 A30 -0.01000 A31 0.00966 A32 0.01745 A33 -0.00473 A34 -0.00539 A35 0.02674 A36 -0.02062 A37 -0.01556 A38 0.00159 A39 -0.01529 A40 0.00905 A41 0.00717 A42 0.02311 A43 0.00875 A44 -0.01018 A45 0.01607 D1 0.03790 D2 0.02249 D3 -0.06032 D4 -0.06582 D5 -0.04336 D6 -0.04497 D7 -0.05047 D8 -0.02801 D9 0.11430 D10 0.11373 D11 0.12916 D12 0.01181 D13 0.01910 D14 0.02901 D15 0.00879 D16 0.01608 D17 0.02600 D18 0.00256 D19 0.00985 D20 0.01977 D21 -0.04464 D22 -0.05903 D23 -0.06527 D24 -0.06703 D25 -0.08143 D26 -0.08767 D27 -0.04095 D28 -0.05535 D29 -0.06159 D30 -0.05824 D31 -0.06421 D32 -0.06992 D33 -0.07589 D34 -0.06573 D35 -0.07170 D36 0.00277 D37 0.04579 D38 0.02087 D39 0.00254 D40 0.04557 D41 0.02064 D42 0.01762 D43 0.06065 D44 0.03572 D45 0.00208 D46 0.00755 D47 0.09152 D48 0.15481 D49 0.06600 D50 0.12928 D51 0.08292 D52 0.14620 D53 0.33478 D54 0.33944 D55 0.37320 D56 0.37785 D57 0.35357 D58 0.35822 D59 0.06887 D60 0.00698 DIIS coeff's: -0.94983 4.56916 -2.15662 -1.11427 0.65157 Cosine: 0.524 > 0.500 Length: 0.523 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00381036 RMS(Int)= 0.00001169 Iteration 2 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55389 0.00002 -0.00098 0.00023 -0.00076 2.55313 R2 2.86522 0.00005 0.00032 -0.00010 0.00023 2.86544 R3 2.29221 -0.00003 0.00024 -0.00003 0.00020 2.29241 R4 2.73553 0.00002 0.00072 0.00082 0.00154 2.73706 R5 2.88506 -0.00006 -0.00012 0.00042 0.00030 2.88536 R6 2.06836 -0.00001 -0.00003 -0.00008 -0.00011 2.06826 R7 2.07294 0.00001 0.00014 -0.00015 -0.00001 2.07293 R8 2.88160 -0.00002 -0.00032 0.00017 -0.00015 2.88145 R9 2.06408 -0.00003 0.00002 -0.00020 -0.00018 2.06390 R10 2.06244 0.00002 -0.00009 -0.00000 -0.00009 2.06235 R11 2.85662 0.00002 0.00002 0.00015 0.00017 2.85679 R12 2.06921 0.00004 0.00003 -0.00002 0.00001 2.06922 R13 2.07317 -0.00003 -0.00006 0.00004 -0.00002 2.07315 R14 2.91972 -0.00009 -0.00018 0.00012 -0.00006 2.91966 R15 2.06936 0.00002 -0.00005 -0.00003 -0.00008 2.06928 R16 2.07497 -0.00001 0.00001 0.00011 0.00012 2.07509 R17 2.56228 -0.00010 -0.00012 0.00007 -0.00004 2.56224 R18 2.29039 -0.00006 0.00005 -0.00000 0.00005 2.29044 R19 2.89422 0.00001 -0.00034 0.00022 -0.00013 2.89410 R20 2.75674 0.00013 0.00032 -0.00046 -0.00014 2.75660 R21 2.07395 -0.00004 0.00007 0.00007 0.00014 2.07410 R22 1.84409 0.00005 -0.00004 0.00031 0.00027 1.84436 R23 2.55963 -0.00017 0.00064 -0.00015 0.00049 2.56012 R24 2.28920 0.00006 -0.00006 -0.00009 -0.00016 2.28904 R25 1.92543 0.00005 -0.00003 0.00004 0.00002 1.92545 R26 1.92860 0.00003 0.00001 -0.00008 -0.00007 1.92852 R27 1.84477 0.00010 0.00000 0.00020 0.00020 1.84497 A1 1.92670 -0.00002 0.00021 0.00045 0.00066 1.92736 A2 2.17653 0.00000 0.00004 0.00007 0.00011 2.17664 A3 2.17984 0.00001 -0.00027 -0.00050 -0.00077 2.17906 A4 2.06072 0.00016 0.00001 -0.00048 -0.00048 2.06025 A5 1.95468 0.00004 0.00048 -0.00102 -0.00054 1.95414 A6 1.90541 0.00001 0.00063 0.00002 0.00065 1.90607 A7 1.88896 -0.00004 -0.00104 0.00088 -0.00016 1.88880 A8 1.94986 0.00009 0.00063 -0.00063 -0.00001 1.94985 A9 1.91666 -0.00006 -0.00033 -0.00014 -0.00047 1.91619 A10 1.84408 -0.00005 -0.00048 0.00106 0.00059 1.84467 A11 1.89396 -0.00004 -0.00093 0.00081 -0.00012 1.89384 A12 1.90178 0.00004 -0.00017 -0.00018 -0.00035 1.90143 A13 1.87185 -0.00002 0.00034 -0.00134 -0.00100 1.87085 A14 1.95092 0.00001 0.00081 -0.00028 0.00053 1.95146 A15 1.93441 0.00003 -0.00005 0.00053 0.00048 1.93488 A16 1.90889 -0.00002 -0.00003 0.00041 0.00038 1.90927 A17 1.95829 0.00004 -0.00007 0.00015 0.00008 1.95837 A18 1.95214 -0.00002 -0.00008 -0.00014 -0.00022 1.95193 A19 1.91857 -0.00004 -0.00000 -0.00036 -0.00036 1.91821 A20 1.90395 -0.00002 -0.00028 0.00044 0.00016 1.90411 A21 1.88561 0.00002 0.00038 -0.00032 0.00006 1.88567 A22 1.84046 0.00001 0.00008 0.00022 0.00030 1.84077 A23 1.94652 0.00001 0.00025 -0.00030 -0.00005 1.94647 A24 1.91619 -0.00004 0.00016 0.00031 0.00047 1.91666 A25 1.90812 0.00004 -0.00017 0.00007 -0.00010 1.90802 A26 1.91199 0.00001 0.00010 -0.00042 -0.00033 1.91166 A27 1.90611 -0.00000 -0.00016 0.00041 0.00025 1.90635 A28 1.87343 -0.00000 -0.00020 -0.00005 -0.00025 1.87318 A29 1.94575 0.00001 0.00009 -0.00009 -0.00000 1.94575 A30 2.19933 0.00002 -0.00008 -0.00024 -0.00032 2.19901 A31 2.13792 -0.00004 0.00000 0.00031 0.00032 2.13824 A32 1.91031 0.00003 0.00057 0.00024 0.00081 1.91112 A33 1.93005 0.00002 -0.00004 -0.00006 -0.00010 1.92995 A34 1.88813 0.00001 0.00070 -0.00112 -0.00042 1.88770 A35 1.96788 -0.00007 -0.00041 0.00110 0.00069 1.96857 A36 1.87155 0.00002 -0.00012 -0.00048 -0.00060 1.87095 A37 1.89331 -0.00001 -0.00067 0.00022 -0.00045 1.89286 A38 1.85035 0.00004 0.00016 -0.00016 0.00000 1.85035 A39 1.95903 0.00012 -0.00022 -0.00040 -0.00062 1.95841 A40 2.17892 -0.00018 0.00035 0.00027 0.00062 2.17953 A41 2.14511 0.00006 -0.00010 0.00013 0.00003 2.14514 A42 1.90993 0.00011 -0.00032 0.00054 0.00022 1.91015 A43 1.89064 -0.00001 0.00022 0.00036 0.00058 1.89122 A44 1.83270 -0.00003 0.00009 -0.00041 -0.00033 1.83238 A45 1.85833 0.00005 -0.00031 0.00051 0.00020 1.85853 D1 -3.11340 0.00025 0.00375 -0.00329 0.00046 -3.11294 D2 0.01227 0.00007 0.00275 -0.00233 0.00042 0.01269 D3 -2.84646 -0.00020 0.00049 0.00729 0.00779 -2.83868 D4 -0.67768 -0.00006 0.00209 0.00579 0.00787 -0.66981 D5 1.32145 -0.00013 0.00130 0.00752 0.00882 1.33027 D6 0.31109 -0.00003 0.00149 0.00633 0.00782 0.31890 D7 2.47987 0.00012 0.00309 0.00482 0.00790 2.48777 D8 -1.80419 0.00005 0.00230 0.00656 0.00885 -1.79533 D9 2.17041 -0.00015 0.01437 -0.02142 -0.00705 2.16336 D10 0.04239 -0.00016 0.01405 -0.02147 -0.00741 0.03498 D11 -2.02216 -0.00015 0.01400 -0.02111 -0.00711 -2.02928 D12 -2.92595 0.00007 0.00389 -0.00171 0.00218 -2.92378 D13 1.21100 0.00009 0.00437 -0.00230 0.00207 1.21307 D14 -0.82730 0.00011 0.00432 -0.00226 0.00205 -0.82525 D15 1.21344 -0.00003 0.00226 -0.00053 0.00173 1.21517 D16 -0.93279 -0.00002 0.00273 -0.00112 0.00162 -0.93117 D17 -2.97109 -0.00000 0.00268 -0.00108 0.00160 -2.96949 D18 -0.82674 0.00001 0.00267 -0.00137 0.00130 -0.82544 D19 -2.97297 0.00002 0.00315 -0.00196 0.00120 -2.97178 D20 1.27191 0.00005 0.00310 -0.00192 0.00118 1.27309 D21 3.06290 -0.00001 0.00163 -0.00347 -0.00184 3.06106 D22 -1.09770 -0.00003 0.00203 -0.00399 -0.00197 -1.09966 D23 0.95318 -0.00003 0.00178 -0.00383 -0.00205 0.95113 D24 -1.12257 0.00002 0.00132 -0.00334 -0.00202 -1.12459 D25 1.00002 0.00000 0.00171 -0.00386 -0.00215 0.99787 D26 3.05090 -0.00000 0.00147 -0.00370 -0.00223 3.04866 D27 1.01181 0.00002 0.00181 -0.00263 -0.00082 1.01099 D28 3.13440 0.00001 0.00220 -0.00315 -0.00095 3.13345 D29 -1.09791 -0.00000 0.00196 -0.00299 -0.00103 -1.09894 D30 -2.88940 -0.00001 -0.00561 0.00758 0.00197 -2.88744 D31 0.27224 -0.00005 -0.00630 0.00863 0.00233 0.27457 D32 -0.71624 -0.00002 -0.00597 0.00783 0.00186 -0.71438 D33 2.44540 -0.00006 -0.00665 0.00888 0.00223 2.44763 D34 1.27610 -0.00001 -0.00581 0.00814 0.00233 1.27844 D35 -1.84544 -0.00005 -0.00650 0.00919 0.00270 -1.84275 D36 3.04494 0.00000 0.00205 -0.00097 0.00108 3.04602 D37 -1.06002 -0.00005 0.00190 0.00055 0.00246 -1.05757 D38 1.01109 -0.00005 0.00150 0.00010 0.00160 1.01269 D39 0.91992 0.00005 0.00162 -0.00087 0.00075 0.92067 D40 3.09814 -0.00001 0.00147 0.00065 0.00212 3.10026 D41 -1.11393 0.00000 0.00106 0.00020 0.00126 -1.11267 D42 -1.12735 0.00005 0.00189 -0.00081 0.00109 -1.12626 D43 1.05087 -0.00000 0.00174 0.00072 0.00246 1.05333 D44 3.12198 0.00000 0.00134 0.00027 0.00160 3.12359 D45 -3.10733 -0.00003 -0.00045 0.00118 0.00073 -3.10660 D46 0.01504 0.00000 0.00020 0.00017 0.00037 0.01541 D47 -1.21381 -0.00009 -0.00064 0.00413 0.00348 -1.21032 D48 1.91133 0.00000 0.00094 0.00391 0.00485 1.91618 D49 2.91330 -0.00009 -0.00072 0.00326 0.00253 2.91583 D50 -0.24475 0.00001 0.00086 0.00304 0.00390 -0.24085 D51 0.83051 -0.00006 0.00042 0.00266 0.00308 0.83358 D52 -2.32754 0.00004 0.00200 0.00244 0.00444 -2.32310 D53 2.96378 0.00003 0.00076 0.00745 0.00821 2.97198 D54 -1.33046 0.00004 0.00081 0.00743 0.00824 -1.32222 D55 -1.17431 0.00003 0.00117 0.00851 0.00968 -1.16464 D56 0.81463 0.00004 0.00123 0.00849 0.00972 0.82435 D57 0.89582 0.00001 0.00033 0.00872 0.00905 0.90487 D58 2.88477 0.00002 0.00039 0.00870 0.00909 2.89385 D59 3.11233 0.00005 0.00228 -0.00069 0.00158 3.11391 D60 -0.01317 -0.00004 0.00072 -0.00048 0.00024 -0.01293 Item Value Threshold Converged? Maximum Force 0.000249 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.019976 0.010000 NO RMS Displacement 0.003812 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351058 0.000000 3 C 1.516327 2.356863 0.000000 4 O 1.213091 2.272349 2.423454 0.000000 5 C 2.400666 1.448392 3.720873 2.737320 0.000000 6 C 2.522398 3.684981 1.526867 2.837417 4.904950 7 C 3.468605 2.413516 4.598455 3.872408 1.524797 8 C 3.858004 4.875605 2.522196 4.289729 6.206675 9 C 4.785079 3.794397 6.047900 4.945650 2.537873 10 O 4.892107 6.000306 3.704971 5.113627 7.266322 11 O 4.313188 5.124145 2.852664 4.942839 6.520350 12 C 5.915253 4.925651 7.044469 6.131412 3.874880 13 N 5.368458 4.254075 6.609570 5.597950 2.970603 14 O 6.018028 5.251403 7.109216 6.112371 4.341101 15 O 6.870919 5.764769 7.920221 7.193341 4.763547 16 H 2.142244 2.476446 1.094474 3.208701 3.897720 17 H 2.131359 2.737379 1.096949 3.008988 4.074103 18 H 2.443659 2.077925 3.940800 2.254230 1.092169 19 H 3.065762 2.055065 4.282621 3.426665 1.091347 20 H 2.875116 3.978791 2.184970 3.055621 5.094708 21 H 2.676235 3.992584 2.162285 2.553777 5.022808 22 H 3.443306 2.685726 4.484474 3.763800 2.157808 23 H 3.850933 2.611477 4.709286 4.522558 2.153786 24 H 4.836505 4.091367 6.227915 4.722040 2.741933 25 H 5.682613 6.729449 4.385851 5.981234 8.047692 26 H 6.228787 5.188488 7.532805 6.329480 3.834846 27 H 5.800675 4.561796 6.891808 6.207888 3.482047 28 H 6.881155 6.089768 7.890033 7.024433 5.246948 6 7 8 9 10 6 C 0.000000 7 C 5.927216 0.000000 8 C 1.511748 7.079196 0.000000 9 C 7.297246 1.545018 8.528989 0.000000 10 O 2.371740 8.257090 1.355877 9.656999 0.000000 11 O 2.430668 7.177806 1.212050 8.690113 2.252562 12 C 8.355170 2.512401 9.469387 1.531491 10.668694 13 N 7.859556 2.469679 9.124818 1.458732 10.206984 14 O 8.331228 2.992581 9.390159 2.397769 10.582761 15 O 9.298912 3.405206 10.364241 2.436051 11.594594 16 H 2.183111 4.781037 2.875403 6.234390 4.012183 17 H 2.160726 4.611772 2.676502 6.121938 3.998985 18 H 4.869471 2.180664 6.274871 2.841352 7.226195 19 H 5.423764 2.168223 6.734678 2.775050 7.730467 20 H 1.094982 6.309716 2.137183 7.590973 2.508093 21 H 1.097063 6.005661 2.125127 7.291393 2.726669 22 H 5.759495 1.095014 6.832261 2.171933 8.035167 23 H 6.161688 1.098092 7.173148 2.170307 8.411704 24 H 7.320660 2.156067 8.633609 1.097564 9.682384 25 H 3.200601 8.954359 1.876495 10.396007 0.975991 26 H 8.727547 3.351858 10.035112 2.038527 11.084645 27 H 8.238203 2.781782 9.408683 2.026612 10.545181 28 H 9.139559 3.829467 10.126704 3.229191 11.348364 11 12 13 14 15 11 O 0.000000 12 C 9.479357 0.000000 13 N 9.339314 2.490809 0.000000 14 O 9.368804 1.354757 3.670778 0.000000 15 O 10.305014 1.211308 2.824916 2.255153 0.000000 16 H 3.056417 7.249895 6.597915 7.489191 8.002921 17 H 2.581583 6.910254 6.849776 6.838567 7.769163 18 H 6.732097 4.204469 3.412795 4.465699 5.230163 19 H 7.096378 4.213518 2.628074 4.945973 4.921157 20 H 3.203235 8.781723 7.984967 8.874995 9.709478 21 H 3.028613 8.320773 7.985643 8.153554 9.350465 22 H 6.864059 2.685707 3.408995 2.638260 3.709252 23 H 7.130176 2.778056 2.718890 3.437745 3.341371 24 H 8.908175 2.131687 2.084730 2.551904 3.163297 25 H 2.278222 11.339150 10.972114 11.223158 12.236940 26 H 10.290877 2.749968 1.018903 3.903501 2.926884 27 H 9.514970 2.589886 1.020531 3.902712 2.532835 28 H 10.022178 1.881286 4.360184 0.976314 2.291352 16 17 18 19 20 16 H 0.000000 17 H 1.746594 0.000000 18 H 4.345678 4.356880 0.000000 19 H 4.230886 4.788809 1.781973 0.000000 20 H 2.510958 3.079297 5.016374 5.425364 0.000000 21 H 3.078856 2.581803 4.769473 5.665762 1.744505 22 H 4.861644 4.291737 2.501034 3.069517 6.301543 23 H 4.679512 4.641542 3.075118 2.517276 6.566775 24 H 6.561264 6.362091 2.600257 3.072676 7.579639 25 H 4.614031 4.509088 8.064775 8.530104 3.434313 26 H 7.559831 7.791218 4.085992 3.474564 8.817912 27 H 6.756946 7.060403 4.139732 3.100867 8.399271 28 H 8.246096 7.534538 5.428244 5.823494 9.730557 21 22 23 24 25 21 H 0.000000 22 H 5.706865 0.000000 23 H 6.407114 1.766640 0.000000 24 H 7.167898 2.505440 3.062917 0.000000 25 H 3.564189 8.690869 9.039694 10.468388 0.000000 26 H 8.791806 4.180369 3.682850 2.318080 11.874466 27 H 8.465381 3.727315 2.620148 2.916158 11.258654 28 H 8.971974 3.455279 4.094858 3.463833 11.946583 26 27 28 26 H 0.000000 27 H 1.617856 0.000000 28 H 4.511162 4.434749 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278498 -0.543936 0.269039 2 8 0 0.217076 -0.521808 -0.566575 3 6 0 2.497246 0.052920 -0.407471 4 8 0 1.253792 -0.965741 1.406168 5 6 0 -1.049166 -1.022059 -0.072389 6 6 0 3.791157 -0.326149 0.309065 7 6 0 -2.097803 0.073382 -0.231692 8 6 0 4.968504 0.495138 -0.164986 9 6 0 -3.504070 -0.425465 0.169113 10 8 0 6.145417 -0.049644 0.230603 11 8 0 4.908508 1.525845 -0.799894 12 6 0 -4.493262 0.742798 0.123014 13 7 0 -3.910959 -1.544007 -0.674216 14 8 0 -4.263743 1.647177 1.105250 15 8 0 -5.375210 0.871690 -0.697243 16 1 0 2.511688 -0.252763 -1.458291 17 1 0 2.384136 1.143976 -0.417406 18 1 0 -0.929472 -1.320512 0.971369 19 1 0 -1.306662 -1.896716 -0.672147 20 1 0 4.025432 -1.389295 0.191492 21 1 0 3.679955 -0.168737 1.389066 22 1 0 -1.827318 0.938397 0.382836 23 1 0 -2.117352 0.408341 -1.277266 24 1 0 -3.460194 -0.772674 1.209386 25 1 0 6.842399 0.555386 -0.086752 26 1 0 -4.760306 -1.961749 -0.297035 27 1 0 -4.180553 -1.176655 -1.587373 28 1 0 -4.918377 2.361109 0.983004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7080235 0.1542025 0.1497819 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 966.9031368423 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RB+HF-LYP) = -818.809343588 A.U. after 9 cycles Convg = 0.5212D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000301258 RMS 0.000085375 Step number 56 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.79D-01 RLast= 3.55D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -1.10867 0.00000 0.00036 0.00053 0.00173 Eigenvalues --- 0.00236 0.00320 0.00371 0.00879 0.03105 Eigenvalues --- 0.03345 0.03797 0.03958 0.04016 0.04274 Eigenvalues --- 0.04515 0.04711 0.05002 0.05034 0.05155 Eigenvalues --- 0.05233 0.05397 0.05547 0.05572 0.06090 Eigenvalues --- 0.06956 0.08212 0.09052 0.09679 0.11747 Eigenvalues --- 0.12180 0.12752 0.13502 0.13686 0.15454 Eigenvalues --- 0.15968 0.16214 0.16510 0.17344 0.18790 Eigenvalues --- 0.20549 0.21321 0.21696 0.22353 0.23037 Eigenvalues --- 0.23779 0.24930 0.25950 0.26499 0.27828 Eigenvalues --- 0.28056 0.29058 0.30514 0.33433 0.33953 Eigenvalues --- 0.34047 0.34336 0.34352 0.34446 0.34486 Eigenvalues --- 0.34560 0.34657 0.34962 0.37668 0.38245 Eigenvalues --- 0.38656 0.41008 0.43944 0.44215 0.52105 Eigenvalues --- 0.55998 0.72123 0.76745 0.87311 0.90908 Eigenvalues --- 0.93860 0.95899 1.076271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 1.108669 Eigenvector: 1 R1 0.02163 R2 -0.08400 R3 -0.01134 R4 -0.05526 R5 -0.10369 R6 -0.00005 R7 0.05296 R8 0.01111 R9 0.01454 R10 -0.04046 R11 -0.02295 R12 -0.01556 R13 0.02131 R14 0.04522 R15 -0.02110 R16 0.02587 R17 0.04487 R18 -0.04123 R19 0.04149 R20 -0.12894 R21 0.03531 R22 -0.10097 R23 0.04058 R24 -0.08032 R25 -0.01732 R26 0.00226 R27 -0.14102 A1 -0.12891 A2 0.08695 A3 0.03747 A4 0.23048 A5 0.14756 A6 -0.02800 A7 -0.10948 A8 0.13913 A9 -0.06798 A10 -0.10378 A11 0.02130 A12 0.05151 A13 -0.08804 A14 -0.00777 A15 -0.01205 A16 0.03259 A17 -0.00136 A18 -0.01670 A19 -0.00681 A20 0.00814 A21 0.01803 A22 0.00001 A23 -0.01495 A24 0.01052 A25 -0.01851 A26 0.00480 A27 0.03725 A28 -0.01916 A29 0.01316 A30 -0.00717 A31 -0.00461 A32 -0.09253 A33 -0.00941 A34 0.05885 A35 0.11775 A36 -0.00789 A37 -0.06731 A38 0.01753 A39 -0.19532 A40 0.21730 A41 -0.02249 A42 -0.03577 A43 0.00456 A44 -0.02751 A45 0.02006 D1 0.42036 D2 0.12069 D3 -0.32739 D4 -0.06635 D5 -0.26190 D6 -0.02775 D7 0.23329 D8 0.03773 D9 -0.09477 D10 -0.12969 D11 -0.14696 D12 0.13258 D13 0.13538 D14 0.14982 D15 -0.04189 D16 -0.03908 D17 -0.02464 D18 0.04481 D19 0.04761 D20 0.06205 D21 -0.05637 D22 -0.05305 D23 -0.08104 D24 0.01683 D25 0.02015 D26 -0.00783 D27 0.04468 D28 0.04800 D29 0.02002 D30 0.01692 D31 -0.05874 D32 0.00044 D33 -0.07522 D34 0.01410 D35 -0.06155 D36 -0.03093 D37 0.04732 D38 -0.00419 D39 -0.03760 D40 0.04064 D41 -0.01086 D42 -0.03881 D43 0.03944 D44 -0.01207 D45 -0.03088 D46 0.04167 D47 -0.04120 D48 -0.07892 D49 -0.04352 D50 -0.08124 D51 -0.02477 D52 -0.06249 D53 0.07152 D54 0.02286 D55 0.02886 D56 -0.01980 D57 0.04630 D58 -0.00237 D59 -0.06610 D60 -0.03170 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.28472 0.71528 Cosine: 0.985 > 0.500 Length: 0.873 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01305055 RMS(Int)= 0.00007704 Iteration 2 RMS(Cart)= 0.00011042 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55313 0.00024 0.00054 -0.00004 0.00051 2.55364 R2 2.86544 0.00002 -0.00016 0.00021 0.00005 2.86549 R3 2.29241 -0.00008 -0.00015 0.00006 -0.00009 2.29232 R4 2.73706 -0.00030 -0.00110 0.00021 -0.00089 2.73617 R5 2.88536 -0.00010 -0.00021 0.00019 -0.00002 2.88534 R6 2.06826 -0.00001 0.00008 -0.00006 0.00002 2.06827 R7 2.07293 0.00002 0.00001 -0.00000 0.00000 2.07293 R8 2.88145 -0.00000 0.00010 0.00014 0.00024 2.88169 R9 2.06390 -0.00001 0.00013 -0.00013 -0.00000 2.06390 R10 2.06235 0.00001 0.00006 -0.00014 -0.00008 2.06227 R11 2.85679 -0.00002 -0.00012 0.00007 -0.00005 2.85674 R12 2.06922 0.00003 -0.00001 -0.00016 -0.00017 2.06905 R13 2.07315 -0.00002 0.00002 0.00001 0.00003 2.07318 R14 2.91966 -0.00007 0.00004 0.00001 0.00005 2.91971 R15 2.06928 0.00002 0.00006 -0.00016 -0.00010 2.06918 R16 2.07509 -0.00003 -0.00008 0.00005 -0.00003 2.07506 R17 2.56224 -0.00011 0.00003 -0.00003 -0.00000 2.56223 R18 2.29044 -0.00011 -0.00004 0.00003 -0.00001 2.29043 R19 2.89410 0.00003 0.00009 0.00007 0.00016 2.89426 R20 2.75660 0.00010 0.00010 0.00008 0.00018 2.75679 R21 2.07410 -0.00005 -0.00010 0.00015 0.00005 2.07414 R22 1.84436 -0.00007 -0.00019 0.00005 -0.00014 1.84422 R23 2.56012 -0.00030 -0.00035 0.00025 -0.00010 2.56002 R24 2.28904 0.00010 0.00011 -0.00005 0.00006 2.28910 R25 1.92545 0.00005 -0.00001 0.00001 0.00000 1.92545 R26 1.92852 0.00006 0.00005 0.00003 0.00008 1.92860 R27 1.84497 -0.00001 -0.00014 0.00002 -0.00012 1.84484 A1 1.92736 -0.00011 -0.00047 -0.00006 -0.00054 1.92682 A2 2.17664 0.00001 -0.00008 0.00040 0.00032 2.17696 A3 2.17906 0.00009 0.00055 -0.00033 0.00023 2.17929 A4 2.06025 0.00027 0.00034 0.00035 0.00069 2.06093 A5 1.95414 0.00010 0.00039 -0.00035 0.00004 1.95418 A6 1.90607 -0.00003 -0.00047 0.00010 -0.00037 1.90570 A7 1.88880 -0.00005 0.00011 0.00006 0.00017 1.88897 A8 1.94985 0.00010 0.00001 -0.00000 0.00000 1.94986 A9 1.91619 -0.00008 0.00034 -0.00048 -0.00014 1.91604 A10 1.84467 -0.00005 -0.00042 0.00074 0.00032 1.84499 A11 1.89384 0.00001 0.00008 0.00121 0.00130 1.89514 A12 1.90143 0.00004 0.00025 0.00010 0.00036 1.90179 A13 1.87085 -0.00001 0.00072 -0.00168 -0.00096 1.86989 A14 1.95146 -0.00003 -0.00038 -0.00040 -0.00078 1.95068 A15 1.93488 0.00000 -0.00034 -0.00022 -0.00056 1.93432 A16 1.90927 -0.00000 -0.00027 0.00092 0.00065 1.90992 A17 1.95837 0.00003 -0.00006 -0.00035 -0.00041 1.95796 A18 1.95193 0.00001 0.00015 0.00018 0.00034 1.95226 A19 1.91821 -0.00003 0.00026 -0.00064 -0.00038 1.91783 A20 1.90411 -0.00003 -0.00011 0.00062 0.00050 1.90461 A21 1.88567 0.00002 -0.00004 -0.00040 -0.00044 1.88522 A22 1.84077 0.00000 -0.00022 0.00063 0.00042 1.84118 A23 1.94647 0.00005 0.00004 -0.00019 -0.00016 1.94631 A24 1.91666 -0.00009 -0.00034 0.00007 -0.00027 1.91639 A25 1.90802 0.00003 0.00007 -0.00010 -0.00003 1.90798 A26 1.91166 0.00001 0.00024 0.00003 0.00026 1.91193 A27 1.90635 -0.00002 -0.00018 0.00006 -0.00011 1.90624 A28 1.87318 0.00001 0.00018 0.00015 0.00032 1.87350 A29 1.94575 0.00003 0.00000 0.00023 0.00023 1.94599 A30 2.19901 0.00010 0.00023 -0.00032 -0.00009 2.19892 A31 2.13824 -0.00013 -0.00023 0.00007 -0.00016 2.13808 A32 1.91112 0.00001 -0.00058 0.00079 0.00021 1.91132 A33 1.92995 0.00006 0.00007 0.00011 0.00019 1.93014 A34 1.88770 0.00001 0.00030 -0.00030 0.00000 1.88771 A35 1.96857 -0.00012 -0.00049 0.00016 -0.00033 1.96823 A36 1.87095 0.00004 0.00043 -0.00064 -0.00021 1.87074 A37 1.89286 0.00000 0.00032 -0.00018 0.00014 1.89300 A38 1.85035 0.00005 -0.00000 0.00003 0.00003 1.85037 A39 1.95841 0.00020 0.00045 -0.00037 0.00008 1.95849 A40 2.17953 -0.00026 -0.00044 0.00042 -0.00002 2.17951 A41 2.14514 0.00006 -0.00002 -0.00005 -0.00007 2.14507 A42 1.91015 0.00007 -0.00016 -0.00004 -0.00020 1.90996 A43 1.89122 -0.00006 -0.00041 0.00050 0.00009 1.89130 A44 1.83238 0.00000 0.00023 -0.00038 -0.00015 1.83223 A45 1.85853 -0.00000 -0.00014 0.00003 -0.00011 1.85841 D1 -3.11294 0.00025 -0.00033 -0.00157 -0.00190 -3.11484 D2 0.01269 0.00006 -0.00030 -0.00105 -0.00136 0.01133 D3 -2.83868 -0.00022 -0.00557 0.00822 0.00265 -2.83603 D4 -0.66981 -0.00005 -0.00563 0.00805 0.00241 -0.66740 D5 1.33027 -0.00015 -0.00631 0.00900 0.00269 1.33296 D6 0.31890 -0.00003 -0.00559 0.00770 0.00211 0.32101 D7 2.48777 0.00014 -0.00565 0.00752 0.00187 2.48964 D8 -1.79533 0.00004 -0.00633 0.00848 0.00215 -1.79319 D9 2.16336 -0.00016 0.00504 -0.02699 -0.02195 2.14141 D10 0.03498 -0.00015 0.00530 -0.02731 -0.02201 0.01296 D11 -2.02928 -0.00016 0.00509 -0.02753 -0.02244 -2.05172 D12 -2.92378 0.00007 -0.00156 -0.00131 -0.00286 -2.92664 D13 1.21307 0.00008 -0.00148 -0.00199 -0.00347 1.20960 D14 -0.82525 0.00010 -0.00147 -0.00248 -0.00395 -0.82920 D15 1.21517 -0.00003 -0.00123 -0.00118 -0.00241 1.21276 D16 -0.93117 -0.00002 -0.00116 -0.00186 -0.00301 -0.93418 D17 -2.96949 -0.00001 -0.00115 -0.00235 -0.00350 -2.97299 D18 -0.82544 0.00002 -0.00093 -0.00178 -0.00272 -0.82815 D19 -2.97178 0.00003 -0.00086 -0.00246 -0.00332 -2.97510 D20 1.27309 0.00005 -0.00084 -0.00296 -0.00380 1.26929 D21 3.06106 0.00000 0.00131 -0.00401 -0.00269 3.05837 D22 -1.09966 -0.00001 0.00141 -0.00405 -0.00265 -1.10231 D23 0.95113 -0.00003 0.00147 -0.00390 -0.00243 0.94870 D24 -1.12459 0.00003 0.00145 -0.00333 -0.00188 -1.12647 D25 0.99787 0.00002 0.00154 -0.00337 -0.00183 0.99604 D26 3.04866 0.00000 0.00160 -0.00321 -0.00162 3.04705 D27 1.01099 0.00001 0.00059 -0.00258 -0.00199 1.00900 D28 3.13345 -0.00000 0.00068 -0.00262 -0.00195 3.13151 D29 -1.09894 -0.00002 0.00074 -0.00247 -0.00173 -1.10067 D30 -2.88744 -0.00002 -0.00141 0.00893 0.00752 -2.87991 D31 0.27457 -0.00007 -0.00167 0.00967 0.00800 0.28257 D32 -0.71438 -0.00001 -0.00133 0.00937 0.00803 -0.70634 D33 2.44763 -0.00006 -0.00159 0.01011 0.00851 2.45614 D34 1.27844 -0.00001 -0.00167 0.01022 0.00855 1.28698 D35 -1.84275 -0.00006 -0.00193 0.01096 0.00903 -1.83372 D36 3.04602 0.00001 -0.00077 -0.00119 -0.00196 3.04406 D37 -1.05757 -0.00010 -0.00176 -0.00036 -0.00211 -1.05968 D38 1.01269 -0.00006 -0.00114 -0.00069 -0.00183 1.01085 D39 0.92067 0.00008 -0.00053 -0.00117 -0.00170 0.91896 D40 3.10026 -0.00003 -0.00152 -0.00033 -0.00185 3.09841 D41 -1.11267 0.00001 -0.00090 -0.00067 -0.00157 -1.11424 D42 -1.12626 0.00007 -0.00078 -0.00140 -0.00218 -1.12844 D43 1.05333 -0.00004 -0.00176 -0.00057 -0.00233 1.05100 D44 3.12359 0.00000 -0.00115 -0.00090 -0.00205 3.12154 D45 -3.10660 -0.00005 -0.00052 0.00101 0.00049 -3.10611 D46 0.01541 0.00000 -0.00027 0.00030 0.00003 0.01544 D47 -1.21032 -0.00008 -0.00249 0.00960 0.00711 -1.20321 D48 1.91618 -0.00001 -0.00347 0.00984 0.00638 1.92255 D49 2.91583 -0.00008 -0.00181 0.00876 0.00695 2.92278 D50 -0.24085 -0.00001 -0.00279 0.00900 0.00622 -0.23463 D51 0.83358 -0.00004 -0.00220 0.00931 0.00711 0.84069 D52 -2.32310 0.00003 -0.00318 0.00955 0.00638 -2.31672 D53 2.97198 0.00003 -0.00587 -0.00134 -0.00721 2.96477 D54 -1.32222 0.00004 -0.00590 -0.00155 -0.00745 -1.32966 D55 -1.16464 0.00000 -0.00692 -0.00012 -0.00704 -1.17168 D56 0.82435 0.00001 -0.00695 -0.00033 -0.00728 0.81707 D57 0.90487 -0.00002 -0.00647 -0.00094 -0.00741 0.89746 D58 2.89385 -0.00001 -0.00650 -0.00114 -0.00765 2.88621 D59 3.11391 0.00003 -0.00113 0.00119 0.00006 3.11397 D60 -0.01293 -0.00003 -0.00017 0.00094 0.00077 -0.01216 Item Value Threshold Converged? Maximum Force 0.000301 0.002500 YES RMS Force 0.000085 0.001667 YES Maximum Displacement 0.047513 0.010000 NO RMS Displacement 0.013054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351326 0.000000 3 C 1.516353 2.356659 0.000000 4 O 1.213045 2.272738 2.423579 0.000000 5 C 2.400976 1.447920 3.720597 2.738456 0.000000 6 C 2.522439 3.684571 1.526854 2.838030 4.904697 7 C 3.460831 2.414372 4.594231 3.858174 1.524927 8 C 3.858100 4.874903 2.521816 4.290758 6.206311 9 C 4.779975 3.794635 6.044925 4.935827 2.537868 10 O 4.892128 5.998312 3.703903 5.116136 7.265015 11 O 4.313520 5.124725 2.853076 4.942889 6.520972 12 C 5.905966 4.926814 7.039352 6.112565 3.875037 13 N 5.369871 4.253833 6.609055 5.601721 2.971981 14 O 6.000402 5.248609 7.097523 6.080883 4.337831 15 O 6.865394 5.768876 7.918410 7.178934 4.766066 16 H 2.142004 2.474860 1.094483 3.208913 3.895524 17 H 2.131512 2.738488 1.096950 3.008507 4.075355 18 H 2.444226 2.077770 3.941585 2.255400 1.092168 19 H 3.073474 2.053924 4.285494 3.441580 1.091304 20 H 2.873773 3.976825 2.185128 3.054366 5.091963 21 H 2.677504 3.993808 2.162010 2.556203 5.025193 22 H 3.429524 2.687910 4.478374 3.736500 2.157686 23 H 3.843064 2.611642 4.703469 4.509806 2.153864 24 H 4.831790 4.091424 6.226045 4.712016 2.741043 25 H 5.682649 6.727626 4.384857 5.983493 8.046543 26 H 6.227419 5.185788 7.530175 6.329974 3.832903 27 H 5.807023 4.567865 6.896457 6.215193 3.489119 28 H 6.863400 6.088123 7.878475 6.991608 5.244488 6 7 8 9 10 6 C 0.000000 7 C 5.920257 0.000000 8 C 1.511721 7.073916 0.000000 9 C 7.292210 1.545046 8.525255 0.000000 10 O 2.371904 8.250919 1.355876 9.652494 0.000000 11 O 2.430585 7.174556 1.212044 8.688024 2.252459 12 C 8.345408 2.512677 9.462172 1.531575 10.660337 13 N 7.861415 2.469939 9.124415 1.458829 10.207377 14 O 8.311574 2.988878 9.375345 2.397860 10.565781 15 O 9.293402 3.408044 10.360185 2.436143 11.589951 16 H 2.183108 4.781881 2.873847 6.234204 4.007835 17 H 2.160610 4.607324 2.676949 6.119364 3.999860 18 H 4.868488 2.180225 6.275869 2.841538 7.225210 19 H 5.430786 2.167905 6.738150 2.773613 7.734246 20 H 1.094892 6.302687 2.137459 7.584774 2.506049 21 H 1.097077 5.995422 2.124786 7.284857 2.730459 22 H 5.746505 1.094961 6.824308 2.172112 8.025156 23 H 6.154775 1.098075 7.165855 2.170237 8.404563 24 H 7.315550 2.156114 8.631499 1.097590 9.678580 25 H 3.200644 8.948991 1.876459 10.392170 0.975918 26 H 8.726550 3.351468 10.032688 2.038477 11.082468 27 H 8.245723 2.785781 9.412941 2.026788 10.550979 28 H 9.119148 3.826880 10.111181 3.229169 11.330547 11 12 13 14 15 11 O 0.000000 12 C 9.474892 0.000000 13 N 9.337073 2.490684 0.000000 14 O 9.359176 1.354704 3.671436 0.000000 15 O 10.302485 1.211340 2.823932 2.255094 0.000000 16 H 3.057497 7.252021 6.597161 7.486153 8.009732 17 H 2.581799 6.904727 6.846024 6.829391 7.764283 18 H 6.735991 4.203702 3.415722 4.462077 5.230972 19 H 7.097826 4.212979 2.628171 4.942707 4.923025 20 H 3.205135 8.772064 7.988454 8.853458 9.706395 21 H 3.025280 8.305118 7.989270 8.125800 9.338097 22 H 6.861263 2.685491 3.409262 2.633025 3.711516 23 H 7.122771 2.779314 2.718010 3.433990 3.346627 24 H 8.909461 2.131623 2.084936 2.554566 3.161729 25 H 2.278070 11.332048 10.971350 11.208663 12.232941 26 H 10.287615 2.752816 1.018904 3.908044 2.929061 27 H 9.515967 2.586927 1.020573 3.899770 2.528550 28 H 10.012004 1.881116 4.360406 0.976250 2.291124 16 17 18 19 20 16 H 0.000000 17 H 1.746813 0.000000 18 H 4.341587 4.364197 0.000000 19 H 4.228999 4.789416 1.782347 0.000000 20 H 2.512200 3.079486 5.007574 5.432819 0.000000 21 H 3.078871 2.579882 4.773806 5.677901 1.744721 22 H 4.863658 4.288956 2.499576 3.069104 6.286671 23 H 4.681791 4.630221 3.074752 2.517514 6.564092 24 H 6.559571 6.364728 2.599595 3.069508 7.569342 25 H 4.609919 4.509984 8.065003 8.532452 3.433085 26 H 7.556348 7.787141 4.084482 3.470585 8.816921 27 H 6.764430 7.058154 4.146679 3.108602 8.411828 28 H 8.245044 7.524519 5.424973 5.820993 9.709254 21 22 23 24 25 21 H 0.000000 22 H 5.686914 0.000000 23 H 6.395200 1.766794 0.000000 24 H 7.163247 2.506284 3.062877 0.000000 25 H 3.566525 8.683248 9.032290 10.466206 0.000000 26 H 8.793171 4.180238 3.683150 2.315633 11.871602 27 H 8.472091 3.729845 2.624127 2.915745 11.262639 28 H 8.941541 3.451462 4.092522 3.465554 11.931310 26 27 28 26 H 0.000000 27 H 1.617797 0.000000 28 H 4.515862 4.430816 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274790 -0.537490 0.276048 2 8 0 0.218264 -0.540270 -0.566463 3 6 0 2.496150 0.043271 -0.409753 4 8 0 1.244396 -0.928591 1.423913 5 6 0 -1.049486 -1.031306 -0.068299 6 6 0 3.787092 -0.316298 0.322000 7 6 0 -2.094621 0.066851 -0.233061 8 6 0 4.966267 0.491383 -0.170440 9 6 0 -3.502684 -0.426053 0.168898 10 8 0 6.142143 -0.047376 0.236319 11 8 0 4.908465 1.508329 -0.827349 12 6 0 -4.488034 0.745447 0.119964 13 7 0 -3.913826 -1.545178 -0.671758 14 8 0 -4.250076 1.655864 1.094510 15 8 0 -5.373528 0.872099 -0.696862 16 1 0 2.515474 -0.289251 -1.452322 17 1 0 2.382351 1.133638 -0.447820 18 1 0 -0.930724 -1.323782 0.977255 19 1 0 -1.310854 -1.908138 -0.663108 20 1 0 4.021267 -1.382354 0.235535 21 1 0 3.671781 -0.127824 1.396597 22 1 0 -1.821588 0.933457 0.377992 23 1 0 -2.112520 0.397184 -1.280119 24 1 0 -3.460118 -0.770742 1.210090 25 1 0 6.840288 0.549090 -0.094191 26 1 0 -4.760831 -1.963045 -0.289481 27 1 0 -4.188990 -1.178339 -1.583506 28 1 0 -4.902900 2.371095 0.970702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7064446 0.1543626 0.1500382 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 967.1040265445 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809348337 A.U. after 11 cycles Convg = 0.3348D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000292269 RMS 0.000079784 Step number 57 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 5.19D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -1.04682 0.00000 0.00029 0.00053 0.00133 Eigenvalues --- 0.00230 0.00296 0.00449 0.00979 0.02647 Eigenvalues --- 0.03361 0.03744 0.03923 0.04010 0.04328 Eigenvalues --- 0.04516 0.04763 0.05002 0.05051 0.05118 Eigenvalues --- 0.05270 0.05414 0.05476 0.05570 0.06178 Eigenvalues --- 0.06926 0.08269 0.09099 0.09638 0.11695 Eigenvalues --- 0.12127 0.12826 0.13472 0.13878 0.15687 Eigenvalues --- 0.16091 0.16307 0.16678 0.18177 0.19670 Eigenvalues --- 0.20542 0.21138 0.22056 0.22648 0.23051 Eigenvalues --- 0.24323 0.25300 0.26146 0.27234 0.28110 Eigenvalues --- 0.28622 0.29033 0.32190 0.33299 0.34112 Eigenvalues --- 0.34154 0.34328 0.34394 0.34461 0.34542 Eigenvalues --- 0.34657 0.34757 0.36212 0.38139 0.39271 Eigenvalues --- 0.39795 0.42897 0.44162 0.46354 0.52782 Eigenvalues --- 0.62809 0.76308 0.80267 0.88527 0.93365 Eigenvalues --- 0.94200 0.98720 1.727121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 1.046821 Eigenvector: 1 R1 0.02713 R2 -0.10594 R3 -0.00967 R4 -0.07532 R5 -0.09875 R6 0.00347 R7 0.05425 R8 0.01871 R9 0.03051 R10 -0.05215 R11 -0.03570 R12 -0.02057 R13 0.03090 R14 0.07019 R15 -0.02465 R16 0.02316 R17 0.06765 R18 -0.04068 R19 0.03855 R20 -0.17232 R21 0.04867 R22 -0.12070 R23 0.06135 R24 -0.08682 R25 -0.02774 R26 -0.00354 R27 -0.17001 A1 -0.12082 A2 0.07335 A3 0.04330 A4 0.19040 A5 0.15036 A6 -0.02990 A7 -0.11121 A8 0.13188 A9 -0.05983 A10 -0.10378 A11 0.06767 A12 0.03479 A13 -0.10869 A14 -0.03255 A15 -0.01078 A16 0.04705 A17 -0.00570 A18 -0.01555 A19 0.00178 A20 0.01220 A21 0.01145 A22 -0.00303 A23 -0.01068 A24 0.02067 A25 -0.03653 A26 0.00056 A27 0.04298 A28 -0.01719 A29 0.01006 A30 -0.00438 A31 -0.00427 A32 -0.07864 A33 -0.01313 A34 0.05822 A35 0.11364 A36 -0.01172 A37 -0.06900 A38 0.01109 A39 -0.20404 A40 0.24375 A41 -0.04035 A42 -0.06512 A43 -0.00069 A44 -0.01541 A45 0.00384 D1 0.39636 D2 0.10926 D3 -0.31094 D4 -0.05878 D5 -0.25623 D6 -0.02369 D7 0.22847 D8 0.03102 D9 -0.09331 D10 -0.11641 D11 -0.13034 D12 0.13023 D13 0.13009 D14 0.14217 D15 -0.03836 D16 -0.03850 D17 -0.02642 D18 0.04759 D19 0.04745 D20 0.05953 D21 -0.05473 D22 -0.04698 D23 -0.07727 D24 0.01282 D25 0.02057 D26 -0.00972 D27 0.04275 D28 0.05050 D29 0.02021 D30 0.02383 D31 -0.05197 D32 0.00875 D33 -0.06705 D34 0.01746 D35 -0.05834 D36 -0.02091 D37 0.05929 D38 0.00320 D39 -0.04032 D40 0.03988 D41 -0.01621 D42 -0.04480 D43 0.03540 D44 -0.02069 D45 -0.02711 D46 0.04560 D47 -0.04146 D48 -0.08692 D49 -0.04637 D50 -0.09183 D51 -0.02056 D52 -0.06602 D53 0.06815 D54 0.01572 D55 0.03785 D56 -0.01457 D57 0.04691 D58 -0.00552 D59 -0.07184 D60 -0.03046 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05973 -0.05973 Cosine: 1.000 > 0.500 Length: 1.019 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02594031 RMS(Int)= 0.00029086 Iteration 2 RMS(Cart)= 0.00038333 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55364 0.00007 0.00003 -0.00033 -0.00030 2.55333 R2 2.86549 0.00001 0.00000 0.00096 0.00096 2.86645 R3 2.29232 -0.00009 -0.00001 0.00007 0.00006 2.29239 R4 2.73617 -0.00015 -0.00005 -0.00070 -0.00076 2.73542 R5 2.88534 -0.00006 -0.00000 0.00045 0.00044 2.88578 R6 2.06827 -0.00002 0.00000 -0.00011 -0.00011 2.06817 R7 2.07293 0.00002 0.00000 -0.00001 -0.00001 2.07293 R8 2.88169 -0.00001 0.00001 -0.00005 -0.00004 2.88166 R9 2.06390 0.00001 -0.00000 -0.00012 -0.00012 2.06378 R10 2.06227 0.00001 -0.00000 -0.00003 -0.00004 2.06223 R11 2.85674 0.00001 -0.00000 0.00009 0.00009 2.85682 R12 2.06905 0.00005 -0.00001 -0.00011 -0.00012 2.06893 R13 2.07318 -0.00001 0.00000 -0.00028 -0.00028 2.07290 R14 2.91971 -0.00007 0.00000 -0.00062 -0.00062 2.91910 R15 2.06918 0.00005 -0.00001 -0.00018 -0.00019 2.06898 R16 2.07506 -0.00004 -0.00000 -0.00015 -0.00015 2.07491 R17 2.56223 -0.00011 -0.00000 -0.00063 -0.00063 2.56161 R18 2.29043 -0.00009 -0.00000 0.00003 0.00003 2.29046 R19 2.89426 0.00001 0.00001 0.00032 0.00033 2.89459 R20 2.75679 0.00006 0.00001 0.00057 0.00058 2.75737 R21 2.07414 -0.00006 0.00000 0.00012 0.00012 2.07427 R22 1.84422 0.00000 -0.00001 -0.00003 -0.00004 1.84418 R23 2.56002 -0.00027 -0.00001 -0.00024 -0.00025 2.55977 R24 2.28910 0.00006 0.00000 0.00014 0.00014 2.28924 R25 1.92545 0.00004 0.00000 0.00008 0.00008 1.92553 R26 1.92860 0.00001 0.00000 0.00009 0.00009 1.92869 R27 1.84484 0.00005 -0.00001 0.00008 0.00007 1.84492 A1 1.92682 0.00003 -0.00003 0.00024 0.00021 1.92703 A2 2.17696 -0.00011 0.00002 -0.00037 -0.00035 2.17661 A3 2.17929 0.00007 0.00001 0.00013 0.00015 2.17944 A4 2.06093 0.00006 0.00004 -0.00130 -0.00126 2.05967 A5 1.95418 0.00007 0.00000 -0.00071 -0.00071 1.95347 A6 1.90570 -0.00000 -0.00002 -0.00012 -0.00014 1.90556 A7 1.88897 -0.00005 0.00001 0.00010 0.00011 1.88908 A8 1.94986 0.00010 0.00000 0.00066 0.00066 1.95051 A9 1.91604 -0.00007 -0.00001 -0.00103 -0.00104 1.91500 A10 1.84499 -0.00006 0.00002 0.00120 0.00122 1.84621 A11 1.89514 0.00006 0.00008 0.00207 0.00215 1.89729 A12 1.90179 -0.00001 0.00002 0.00031 0.00034 1.90212 A13 1.86989 -0.00005 -0.00006 -0.00115 -0.00120 1.86869 A14 1.95068 -0.00004 -0.00005 -0.00164 -0.00169 1.94899 A15 1.93432 0.00003 -0.00003 -0.00027 -0.00030 1.93402 A16 1.90992 0.00001 0.00004 0.00071 0.00075 1.91067 A17 1.95796 0.00007 -0.00002 -0.00064 -0.00066 1.95730 A18 1.95226 -0.00002 0.00002 0.00003 0.00005 1.95231 A19 1.91783 -0.00004 -0.00002 -0.00111 -0.00114 1.91670 A20 1.90461 -0.00003 0.00003 0.00033 0.00036 1.90498 A21 1.88522 0.00001 -0.00003 0.00014 0.00012 1.88534 A22 1.84118 0.00000 0.00002 0.00137 0.00140 1.84258 A23 1.94631 0.00004 -0.00001 0.00001 -0.00000 1.94631 A24 1.91639 -0.00005 -0.00002 -0.00107 -0.00108 1.91531 A25 1.90798 0.00001 -0.00000 0.00012 0.00011 1.90810 A26 1.91193 -0.00001 0.00002 0.00013 0.00015 1.91207 A27 1.90624 -0.00000 -0.00001 0.00011 0.00011 1.90635 A28 1.87350 0.00001 0.00002 0.00073 0.00075 1.87425 A29 1.94599 0.00001 0.00001 0.00073 0.00075 1.94673 A30 2.19892 0.00007 -0.00001 -0.00049 -0.00050 2.19842 A31 2.13808 -0.00008 -0.00001 -0.00023 -0.00024 2.13785 A32 1.91132 0.00004 0.00001 0.00227 0.00228 1.91361 A33 1.93014 0.00003 0.00001 0.00009 0.00010 1.93024 A34 1.88771 0.00002 0.00000 0.00044 0.00044 1.88815 A35 1.96823 -0.00011 -0.00002 -0.00130 -0.00132 1.96691 A36 1.87074 0.00003 -0.00001 -0.00096 -0.00097 1.86977 A37 1.89300 -0.00001 0.00001 -0.00055 -0.00054 1.89246 A38 1.85037 0.00004 0.00000 0.00039 0.00039 1.85076 A39 1.95849 0.00023 0.00000 0.00020 0.00021 1.95870 A40 2.17951 -0.00027 -0.00000 -0.00046 -0.00047 2.17905 A41 2.14507 0.00004 -0.00000 0.00029 0.00029 2.14536 A42 1.90996 0.00009 -0.00001 0.00018 0.00017 1.91012 A43 1.89130 -0.00009 0.00001 -0.00006 -0.00005 1.89125 A44 1.83223 0.00001 -0.00001 -0.00049 -0.00050 1.83173 A45 1.85841 0.00002 -0.00001 -0.00001 -0.00002 1.85839 D1 -3.11484 0.00029 -0.00011 -0.00085 -0.00097 -3.11580 D2 0.01133 0.00007 -0.00008 -0.00051 -0.00059 0.01074 D3 -2.83603 -0.00025 0.00016 0.00393 0.00409 -2.83194 D4 -0.66740 -0.00007 0.00014 0.00419 0.00434 -0.66306 D5 1.33296 -0.00017 0.00016 0.00560 0.00576 1.33872 D6 0.32101 -0.00003 0.00013 0.00359 0.00372 0.32473 D7 2.48964 0.00015 0.00011 0.00385 0.00397 2.49361 D8 -1.79319 0.00005 0.00013 0.00526 0.00539 -1.78780 D9 2.14141 -0.00020 -0.00131 -0.03922 -0.04053 2.10089 D10 0.01296 -0.00018 -0.00131 -0.03867 -0.03999 -0.02703 D11 -2.05172 -0.00016 -0.00134 -0.03905 -0.04039 -2.09211 D12 -2.92664 0.00009 -0.00017 -0.00199 -0.00216 -2.92880 D13 1.20960 0.00010 -0.00021 -0.00198 -0.00218 1.20742 D14 -0.82920 0.00012 -0.00024 -0.00299 -0.00322 -0.83242 D15 1.21276 -0.00004 -0.00014 -0.00180 -0.00194 1.21082 D16 -0.93418 -0.00003 -0.00018 -0.00178 -0.00196 -0.93615 D17 -2.97299 -0.00000 -0.00021 -0.00279 -0.00300 -2.97599 D18 -0.82815 0.00002 -0.00016 -0.00303 -0.00319 -0.83134 D19 -2.97510 0.00003 -0.00020 -0.00301 -0.00321 -2.97831 D20 1.26929 0.00006 -0.00023 -0.00402 -0.00425 1.26504 D21 3.05837 0.00002 -0.00016 -0.00617 -0.00633 3.05204 D22 -1.10231 -0.00000 -0.00016 -0.00673 -0.00688 -1.10919 D23 0.94870 -0.00002 -0.00015 -0.00639 -0.00654 0.94216 D24 -1.12647 0.00002 -0.00011 -0.00543 -0.00555 -1.13202 D25 0.99604 0.00000 -0.00011 -0.00599 -0.00610 0.98993 D26 3.04705 -0.00001 -0.00010 -0.00566 -0.00576 3.04129 D27 1.00900 0.00002 -0.00012 -0.00587 -0.00599 1.00301 D28 3.13151 0.00000 -0.00012 -0.00643 -0.00654 3.12496 D29 -1.10067 -0.00001 -0.00010 -0.00609 -0.00620 -1.10687 D30 -2.87991 -0.00001 0.00045 0.00547 0.00592 -2.87400 D31 0.28257 -0.00007 0.00048 0.00481 0.00529 0.28786 D32 -0.70634 -0.00001 0.00048 0.00530 0.00578 -0.70056 D33 2.45614 -0.00007 0.00051 0.00464 0.00515 2.46129 D34 1.28698 -0.00002 0.00051 0.00716 0.00767 1.29466 D35 -1.83372 -0.00007 0.00054 0.00650 0.00704 -1.82667 D36 3.04406 0.00003 -0.00012 -0.00775 -0.00786 3.03620 D37 -1.05968 -0.00006 -0.00013 -0.00774 -0.00787 -1.06755 D38 1.01085 -0.00004 -0.00011 -0.00809 -0.00820 1.00265 D39 0.91896 0.00007 -0.00010 -0.00649 -0.00659 0.91237 D40 3.09841 -0.00002 -0.00011 -0.00649 -0.00660 3.09181 D41 -1.11424 -0.00000 -0.00009 -0.00684 -0.00693 -1.12117 D42 -1.12844 0.00007 -0.00013 -0.00752 -0.00765 -1.13609 D43 1.05100 -0.00002 -0.00014 -0.00752 -0.00765 1.04335 D44 3.12154 -0.00001 -0.00012 -0.00786 -0.00798 3.11355 D45 -3.10611 -0.00004 0.00003 -0.00122 -0.00119 -3.10730 D46 0.01544 0.00001 0.00000 -0.00059 -0.00059 0.01485 D47 -1.20321 -0.00013 0.00042 0.01930 0.01973 -1.18349 D48 1.92255 -0.00002 0.00038 0.02163 0.02201 1.94457 D49 2.92278 -0.00012 0.00042 0.01843 0.01885 2.94163 D50 -0.23463 -0.00001 0.00037 0.02076 0.02113 -0.21350 D51 0.84069 -0.00007 0.00042 0.02050 0.02092 0.86162 D52 -2.31672 0.00005 0.00038 0.02283 0.02321 -2.29352 D53 2.96477 0.00003 -0.00043 -0.00320 -0.00363 2.96115 D54 -1.32966 0.00005 -0.00044 -0.00371 -0.00416 -1.33382 D55 -1.17168 0.00003 -0.00042 -0.00111 -0.00154 -1.17321 D56 0.81707 0.00004 -0.00043 -0.00163 -0.00206 0.81501 D57 0.89746 -0.00000 -0.00044 -0.00346 -0.00390 0.89356 D58 2.88621 0.00001 -0.00046 -0.00397 -0.00443 2.88178 D59 3.11397 0.00006 0.00000 0.00553 0.00553 3.11950 D60 -0.01216 -0.00005 0.00005 0.00326 0.00330 -0.00886 Item Value Threshold Converged? Maximum Force 0.000292 0.002500 YES RMS Force 0.000080 0.001667 YES Maximum Displacement 0.082823 0.010000 NO RMS Displacement 0.025969 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351165 0.000000 3 C 1.516860 2.357127 0.000000 4 O 1.213078 2.272417 2.424162 0.000000 5 C 2.399585 1.447520 3.720215 2.736199 0.000000 6 C 2.522452 3.684096 1.527090 2.838493 4.902838 7 C 3.444159 2.415896 4.585900 3.827349 1.524907 8 C 3.858242 4.874790 2.521489 4.291360 6.205197 9 C 4.768258 3.794917 6.038714 4.912936 2.537581 10 O 4.892326 5.996826 3.703114 5.118366 7.262621 11 O 4.313431 5.125655 2.852594 4.942230 6.521111 12 C 5.886964 4.930285 7.030036 6.072336 3.875900 13 N 5.371814 4.254106 6.609275 5.606024 2.976430 14 O 5.961711 5.240581 7.070301 6.013860 4.328855 15 O 6.857964 5.782954 7.921616 7.149902 4.774940 16 H 2.142301 2.473916 1.094426 3.210044 3.894294 17 H 2.132031 2.741781 1.096945 3.007311 4.077680 18 H 2.442771 2.077618 3.941178 2.252626 1.092104 19 H 3.085804 2.052678 4.292456 3.463485 1.091284 20 H 2.872586 3.974131 2.185322 3.054149 5.087310 21 H 2.677385 3.993583 2.161280 2.556692 5.023715 22 H 3.401929 2.692171 4.465820 3.681850 2.156803 23 H 3.825461 2.610949 4.692088 4.481165 2.153872 24 H 4.820830 4.090893 6.221419 4.689036 2.737420 25 H 5.682894 6.726403 4.383979 5.985612 8.044601 26 H 6.228502 5.184536 7.529790 6.333795 3.834636 27 H 5.810759 4.572459 6.898701 6.219385 3.498314 28 H 6.827954 6.086192 7.855957 6.924332 5.239730 6 7 8 9 10 6 C 0.000000 7 C 5.905278 0.000000 8 C 1.511767 7.062709 0.000000 9 C 7.280355 1.544720 8.516283 0.000000 10 O 2.372275 8.237684 1.355543 9.641604 0.000000 11 O 2.430336 7.167178 1.212060 8.682197 2.252032 12 C 8.324904 2.514579 9.446914 1.531749 10.641439 13 N 7.865081 2.470000 9.124999 1.459136 10.210749 14 O 8.266763 2.980204 9.338577 2.398070 10.522176 15 O 9.286776 3.418534 10.358253 2.436075 11.585621 16 H 2.183741 4.785242 2.873019 6.235875 4.004895 17 H 2.160054 4.598885 2.676730 6.113726 3.999730 18 H 4.862843 2.178958 6.273704 2.842442 7.219003 19 H 5.443688 2.167655 6.746800 2.770443 7.744971 20 H 1.094829 6.288955 2.137718 7.572794 2.505122 21 H 1.096931 5.970619 2.124804 7.265724 2.734529 22 H 5.719301 1.094860 6.806116 2.171859 8.001462 23 H 6.140244 1.097997 7.152155 2.169972 8.391576 24 H 7.302704 2.156209 8.624193 1.097655 9.666703 25 H 3.201041 8.937526 1.876418 10.382747 0.975896 26 H 8.729086 3.351287 10.032844 2.038893 11.084840 27 H 8.252642 2.787917 9.415187 2.027055 10.557926 28 H 9.076759 3.823652 10.077529 3.229440 11.289180 11 12 13 14 15 11 O 0.000000 12 C 9.465805 0.000000 13 N 9.332956 2.489988 0.000000 14 O 9.333622 1.354574 3.672892 0.000000 15 O 10.305022 1.211414 2.819915 2.255217 0.000000 16 H 3.057497 7.259317 6.599937 7.477622 8.032995 17 H 2.581062 6.894855 6.839539 6.806604 7.762797 18 H 6.739040 4.201574 3.425713 4.451172 5.233967 19 H 7.101819 4.213407 2.630375 4.934859 4.931701 20 H 3.206199 8.753436 7.997457 8.807310 9.705198 21 H 3.022747 8.269013 7.991180 8.062217 9.313100 22 H 6.853533 2.685119 3.409221 2.619638 3.719627 23 H 7.108527 2.785367 2.714614 3.426650 3.366550 24 H 8.909230 2.131091 2.084857 2.562072 3.155450 25 H 2.277870 11.315942 10.972630 11.169828 12.230848 26 H 10.284089 2.752721 1.018945 3.915422 2.919183 27 H 9.510556 2.585000 1.020621 3.896355 2.527022 28 H 9.990739 1.881020 4.360680 0.976288 2.291302 16 17 18 19 20 16 H 0.000000 17 H 1.747571 0.000000 18 H 4.334944 4.374805 0.000000 19 H 4.230954 4.792398 1.782751 0.000000 20 H 2.513628 3.079255 4.990673 5.447909 0.000000 21 H 3.078765 2.576579 4.773082 5.694587 1.745481 22 H 4.867807 4.282829 2.494926 3.068237 6.257422 23 H 4.687772 4.609507 3.073656 2.519612 6.557936 24 H 6.557385 6.368536 2.597387 3.059195 7.548985 25 H 4.606634 4.509976 8.061060 8.540892 3.432542 26 H 7.556795 7.782345 4.091683 3.468266 8.822717 27 H 6.774757 7.047279 4.158918 3.120390 8.429942 28 H 8.245037 7.505324 5.416053 5.817171 9.666760 21 22 23 24 25 21 H 0.000000 22 H 5.643932 0.000000 23 H 6.367939 1.767137 0.000000 24 H 7.146986 2.509151 3.062850 0.000000 25 H 3.569893 8.664245 9.019216 10.457625 0.000000 26 H 8.795356 4.180395 3.681045 2.314308 11.872336 27 H 8.473039 3.729560 2.623721 2.915368 11.266255 28 H 8.876362 3.444671 4.092734 3.469451 11.895174 26 27 28 26 H 0.000000 27 H 1.617557 0.000000 28 H 4.519966 4.427206 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267073 -0.525462 0.286236 2 8 0 0.220445 -0.582371 -0.566394 3 6 0 2.494675 0.019395 -0.418740 4 8 0 1.224603 -0.848947 1.454616 5 6 0 -1.049734 -1.049999 -0.053281 6 6 0 3.778415 -0.296544 0.345589 7 6 0 -2.087569 0.051779 -0.238549 8 6 0 4.961719 0.483161 -0.180994 9 6 0 -3.498729 -0.424460 0.171309 10 8 0 6.134526 -0.033422 0.260779 11 8 0 4.908757 1.463686 -0.891526 12 6 0 -4.476784 0.752909 0.112413 13 7 0 -3.921324 -1.549360 -0.656393 14 8 0 -4.215672 1.683851 1.061117 15 8 0 -5.376928 0.865590 -0.690436 16 1 0 2.524863 -0.370277 -1.440998 17 1 0 2.380208 1.105924 -0.516926 18 1 0 -0.930663 -1.319100 0.998431 19 1 0 -1.319936 -1.937720 -0.627601 20 1 0 4.013839 -1.365518 0.322740 21 1 0 3.651316 -0.045603 1.405840 22 1 0 -1.808538 0.926651 0.357655 23 1 0 -2.102716 0.363415 -1.291284 24 1 0 -3.457488 -0.758557 1.216069 25 1 0 6.835285 0.543788 -0.097189 26 1 0 -4.769250 -1.957934 -0.266089 27 1 0 -4.198920 -1.189645 -1.570293 28 1 0 -4.868987 2.398323 0.935231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7047517 0.1547081 0.1505480 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 967.5764392249 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809359341 A.U. after 12 cycles Convg = 0.7047D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000542670 RMS 0.000105463 Step number 58 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 9.47D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -1.20863 -0.00215 0.00000 0.00025 0.00044 Eigenvalues --- 0.00153 0.00260 0.00309 0.00537 0.02491 Eigenvalues --- 0.03328 0.03751 0.03891 0.04032 0.04272 Eigenvalues --- 0.04457 0.04556 0.04862 0.05001 0.05061 Eigenvalues --- 0.05234 0.05322 0.05399 0.05605 0.06053 Eigenvalues --- 0.06240 0.08228 0.08995 0.09724 0.11238 Eigenvalues --- 0.11836 0.12391 0.12981 0.13658 0.14170 Eigenvalues --- 0.15573 0.16123 0.16404 0.16781 0.18699 Eigenvalues --- 0.20408 0.20825 0.21294 0.22060 0.23021 Eigenvalues --- 0.23366 0.24909 0.26293 0.26695 0.27554 Eigenvalues --- 0.28146 0.29048 0.29649 0.30651 0.33364 Eigenvalues --- 0.34143 0.34330 0.34341 0.34427 0.34492 Eigenvalues --- 0.34532 0.34582 0.34832 0.35811 0.38088 Eigenvalues --- 0.38455 0.40916 0.43508 0.44243 0.48528 Eigenvalues --- 0.52764 0.69025 0.76839 0.78539 0.90671 Eigenvalues --- 0.94265 0.96463 0.994411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 1.208630 Eigenvector: 1 R1 -0.00709 R2 -0.08430 R3 -0.00404 R4 -0.05318 R5 -0.09588 R6 0.00648 R7 0.05403 R8 0.01490 R9 0.02958 R10 -0.05717 R11 -0.03327 R12 -0.03062 R13 0.02264 R14 0.06680 R15 -0.02964 R16 0.02779 R17 0.08318 R18 -0.03212 R19 0.02609 R20 -0.13618 R21 0.04282 R22 -0.11603 R23 0.10884 R24 -0.09184 R25 -0.02201 R26 0.00108 R27 -0.16031 A1 -0.12666 A2 0.08337 A3 0.03944 A4 0.18637 A5 0.15396 A6 -0.03396 A7 -0.10833 A8 0.12320 A9 -0.05874 A10 -0.09801 A11 0.05515 A12 0.03786 A13 -0.10792 A14 -0.02173 A15 -0.01353 A16 0.04735 A17 -0.01862 A18 -0.01746 A19 0.00342 A20 0.02090 A21 0.01416 A22 -0.00011 A23 -0.00643 A24 0.02269 A25 -0.03532 A26 -0.00186 A27 0.03695 A28 -0.01641 A29 0.02039 A30 -0.02499 A31 0.00593 A32 -0.10970 A33 -0.01555 A34 0.06629 A35 0.15138 A36 -0.01698 A37 -0.07670 A38 0.00855 A39 -0.24827 A40 0.28657 A41 -0.03897 A42 -0.05243 A43 0.02509 A44 -0.03259 A45 0.01346 D1 0.38616 D2 0.11333 D3 -0.29315 D4 -0.05269 D5 -0.24404 D6 -0.02025 D7 0.22022 D8 0.02887 D9 -0.07306 D10 -0.10370 D11 -0.12000 D12 0.12244 D13 0.12191 D14 0.13048 D15 -0.03706 D16 -0.03759 D17 -0.02902 D18 0.04644 D19 0.04590 D20 0.05448 D21 -0.06177 D22 -0.05289 D23 -0.08030 D24 0.00804 D25 0.01692 D26 -0.01049 D27 0.04401 D28 0.05290 D29 0.02548 D30 0.02482 D31 -0.04853 D32 0.00460 D33 -0.06875 D34 0.02269 D35 -0.05066 D36 -0.03401 D37 0.07071 D38 0.00876 D39 -0.05712 D40 0.04760 D41 -0.01435 D42 -0.05767 D43 0.04705 D44 -0.01490 D45 -0.02397 D46 0.04599 D47 -0.02088 D48 -0.07693 D49 -0.02663 D50 -0.08268 D51 -0.00983 D52 -0.06588 D53 0.06858 D54 0.01623 D55 0.02338 D56 -0.02897 D57 0.04361 D58 -0.00874 D59 -0.07518 D60 -0.02337 Eigenvalue 2 out of range, new value = 0.002154 Eigenvector: 1 R1 -0.02741 R2 0.01250 R3 0.00138 R4 0.04006 R5 -0.01576 R6 0.00195 R7 0.00240 R8 -0.00708 R9 -0.00112 R10 -0.00493 R11 0.00659 R12 -0.00326 R13 -0.00353 R14 -0.00251 R15 -0.00190 R16 0.00452 R17 0.00230 R18 0.00163 R19 -0.00378 R20 0.02134 R21 -0.01040 R22 0.00452 R23 0.03456 R24 -0.00764 R25 0.00695 R26 0.00307 R27 0.00760 A1 -0.01311 A2 0.02062 A3 -0.00816 A4 0.04665 A5 0.02827 A6 0.00584 A7 -0.01640 A8 0.00159 A9 -0.00279 A10 -0.01991 A11 -0.04357 A12 -0.01068 A13 -0.01512 A14 0.05751 A15 -0.00393 A16 0.01206 A17 -0.00751 A18 0.00442 A19 0.00226 A20 0.00356 A21 0.00359 A22 -0.00621 A23 0.01918 A24 0.01639 A25 -0.00356 A26 -0.01221 A27 -0.00772 A28 -0.01342 A29 0.00437 A30 -0.00999 A31 0.00563 A32 -0.03153 A33 0.00990 A34 0.01328 A35 0.05691 A36 -0.03145 A37 -0.01955 A38 -0.00095 A39 -0.03681 A40 0.03776 A41 -0.00088 A42 0.02610 A43 0.03681 A44 -0.02406 A45 0.01548 D1 0.14142 D2 0.09543 D3 -0.08237 D4 -0.05644 D5 -0.08566 D6 -0.03660 D7 -0.01067 D8 -0.03988 D9 0.35501 D10 0.31811 D11 0.31794 D12 0.00798 D13 0.00559 D14 0.00915 D15 -0.02157 D16 -0.02396 D17 -0.02040 D18 0.00381 D19 0.00142 D20 0.00498 D21 -0.01917 D22 -0.01067 D23 -0.01947 D24 -0.02523 D25 -0.01673 D26 -0.02553 D27 0.02779 D28 0.03629 D29 0.02749 D30 -0.02527 D31 -0.02595 D32 -0.02223 D33 -0.02292 D34 -0.02581 D35 -0.02649 D36 0.05870 D37 0.11591 D38 0.10595 D39 0.03368 D40 0.09089 D41 0.08093 D42 0.06140 D43 0.11861 D44 0.10865 D45 0.02858 D46 0.02903 D47 0.28737 D48 0.29343 D49 0.25764 D50 0.26369 D51 0.26884 D52 0.27489 D53 -0.09756 D54 -0.09279 D55 -0.09018 D56 -0.08540 D57 -0.10760 D58 -0.10283 D59 0.01398 D60 0.00771 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.30679 0.69321 Cosine: 0.953 > 0.500 Length: 0.868 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03821869 RMS(Int)= 0.00054640 Iteration 2 RMS(Cart)= 0.00096187 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55333 0.00035 0.00021 0.00377 0.00398 2.55731 R2 2.86645 -0.00025 -0.00066 -0.00182 -0.00248 2.86397 R3 2.29239 -0.00010 -0.00004 -0.00011 -0.00016 2.29223 R4 2.73542 0.00003 0.00052 -0.00626 -0.00573 2.72968 R5 2.88578 -0.00010 -0.00031 0.00274 0.00243 2.88821 R6 2.06817 -0.00002 0.00007 -0.00034 -0.00026 2.06790 R7 2.07293 0.00001 0.00001 -0.00048 -0.00047 2.07246 R8 2.88166 0.00012 0.00003 0.00125 0.00127 2.88293 R9 2.06378 0.00003 0.00008 0.00011 0.00020 2.06397 R10 2.06223 -0.00000 0.00003 0.00083 0.00086 2.06308 R11 2.85682 0.00001 -0.00006 -0.00093 -0.00099 2.85584 R12 2.06893 0.00005 0.00008 0.00074 0.00083 2.06975 R13 2.07290 0.00008 0.00019 0.00055 0.00075 2.07365 R14 2.91910 0.00001 0.00043 0.00026 0.00069 2.91979 R15 2.06898 0.00009 0.00013 0.00039 0.00052 2.06950 R16 2.07491 -0.00000 0.00010 -0.00079 -0.00069 2.07422 R17 2.56161 0.00009 0.00044 -0.00084 -0.00041 2.56120 R18 2.29046 -0.00003 -0.00002 -0.00021 -0.00023 2.29023 R19 2.89459 0.00006 -0.00023 0.00083 0.00060 2.89519 R20 2.75737 -0.00009 -0.00040 -0.00387 -0.00427 2.75309 R21 2.07427 -0.00002 -0.00008 0.00181 0.00172 2.07599 R22 1.84418 0.00001 0.00003 -0.00063 -0.00060 1.84358 R23 2.55977 -0.00021 0.00017 -0.00554 -0.00537 2.55441 R24 2.28924 -0.00007 -0.00010 0.00113 0.00103 2.29027 R25 1.92553 -0.00001 -0.00005 -0.00114 -0.00120 1.92433 R26 1.92869 -0.00007 -0.00006 -0.00066 -0.00072 1.92797 R27 1.84492 0.00001 -0.00005 -0.00111 -0.00116 1.84375 A1 1.92703 -0.00005 -0.00014 0.00247 0.00232 1.92935 A2 2.17661 0.00010 0.00024 -0.00314 -0.00291 2.17370 A3 2.17944 -0.00005 -0.00010 0.00078 0.00067 2.18011 A4 2.05967 0.00054 0.00088 -0.00683 -0.00595 2.05372 A5 1.95347 0.00013 0.00049 -0.00466 -0.00417 1.94930 A6 1.90556 0.00001 0.00010 -0.00082 -0.00073 1.90482 A7 1.88908 -0.00010 -0.00007 0.00239 0.00231 1.89140 A8 1.95051 0.00005 -0.00046 0.00001 -0.00046 1.95006 A9 1.91500 -0.00001 0.00072 0.00051 0.00123 1.91623 A10 1.84621 -0.00009 -0.00085 0.00311 0.00226 1.84847 A11 1.89729 0.00019 -0.00149 0.00762 0.00612 1.90341 A12 1.90212 -0.00008 -0.00023 0.00074 0.00052 1.90264 A13 1.86869 -0.00017 0.00083 0.00220 0.00301 1.87170 A14 1.94899 -0.00004 0.00117 -0.00948 -0.00831 1.94067 A15 1.93402 0.00003 0.00021 0.00113 0.00131 1.93534 A16 1.91067 0.00006 -0.00052 -0.00163 -0.00216 1.90851 A17 1.95730 0.00009 0.00046 0.00170 0.00216 1.95946 A18 1.95231 -0.00002 -0.00003 -0.00075 -0.00078 1.95153 A19 1.91670 0.00003 0.00079 -0.00028 0.00050 1.91720 A20 1.90498 -0.00004 -0.00025 -0.00121 -0.00146 1.90352 A21 1.88534 -0.00002 -0.00008 -0.00023 -0.00031 1.88503 A22 1.84258 -0.00005 -0.00097 0.00071 -0.00026 1.84232 A23 1.94631 -0.00003 0.00000 -0.00285 -0.00285 1.94347 A24 1.91531 0.00007 0.00075 -0.00276 -0.00201 1.91330 A25 1.90810 -0.00002 -0.00008 0.00026 0.00019 1.90828 A26 1.91207 -0.00002 -0.00010 0.00154 0.00144 1.91351 A27 1.90635 0.00003 -0.00007 0.00160 0.00152 1.90787 A28 1.87425 -0.00002 -0.00052 0.00242 0.00190 1.87615 A29 1.94673 -0.00013 -0.00052 -0.00095 -0.00146 1.94527 A30 2.19842 0.00011 0.00035 0.00183 0.00218 2.20060 A31 2.13785 0.00001 0.00016 -0.00088 -0.00072 2.13713 A32 1.91361 0.00001 -0.00158 0.00663 0.00504 1.91865 A33 1.93024 -0.00007 -0.00007 -0.00086 -0.00092 1.92932 A34 1.88815 0.00004 -0.00031 -0.00260 -0.00291 1.88524 A35 1.96691 0.00006 0.00092 -0.00896 -0.00803 1.95888 A36 1.86977 -0.00001 0.00067 0.00341 0.00409 1.87386 A37 1.89246 -0.00003 0.00037 0.00262 0.00300 1.89546 A38 1.85076 -0.00004 -0.00027 0.00012 -0.00015 1.85061 A39 1.95870 0.00027 -0.00014 0.00592 0.00578 1.96447 A40 2.17905 -0.00015 0.00032 -0.00612 -0.00579 2.17325 A41 2.14536 -0.00012 -0.00020 0.00020 0.00000 2.14536 A42 1.91012 0.00003 -0.00012 -0.00461 -0.00473 1.90539 A43 1.89125 -0.00006 0.00004 -0.00681 -0.00678 1.88447 A44 1.83173 0.00002 0.00035 0.00304 0.00336 1.83509 A45 1.85839 0.00003 0.00001 -0.00257 -0.00256 1.85583 D1 -3.11580 0.00030 0.00067 -0.02090 -0.02022 -3.13603 D2 0.01074 0.00007 0.00041 -0.01327 -0.01287 -0.00213 D3 -2.83194 -0.00022 -0.00283 0.00785 0.00501 -2.82693 D4 -0.66306 -0.00005 -0.00301 0.00402 0.00102 -0.66204 D5 1.33872 -0.00022 -0.00399 0.00854 0.00455 1.34327 D6 0.32473 0.00002 -0.00258 0.00025 -0.00233 0.32240 D7 2.49361 0.00018 -0.00275 -0.00358 -0.00633 2.48728 D8 -1.78780 0.00002 -0.00374 0.00094 -0.00280 -1.79059 D9 2.10089 -0.00022 0.02809 -0.07210 -0.04402 2.05687 D10 -0.02703 -0.00025 0.02772 -0.06566 -0.03794 -0.06497 D11 -2.09211 -0.00018 0.02800 -0.06535 -0.03734 -2.12944 D12 -2.92880 0.00010 0.00150 0.00356 0.00506 -2.92374 D13 1.20742 0.00009 0.00151 0.00444 0.00595 1.21337 D14 -0.83242 0.00014 0.00223 0.00419 0.00643 -0.82599 D15 1.21082 -0.00005 0.00135 0.00805 0.00940 1.22022 D16 -0.93615 -0.00005 0.00136 0.00893 0.01029 -0.92586 D17 -2.97599 0.00000 0.00208 0.00868 0.01076 -2.96522 D18 -0.83134 0.00004 0.00221 0.00389 0.00610 -0.82524 D19 -2.97831 0.00004 0.00223 0.00476 0.00699 -2.97132 D20 1.26504 0.00009 0.00295 0.00452 0.00747 1.27250 D21 3.05204 -0.00002 0.00439 0.00957 0.01396 3.06600 D22 -1.10919 -0.00002 0.00477 0.00774 0.01253 -1.09667 D23 0.94216 -0.00002 0.00453 0.00923 0.01377 0.95593 D24 -1.13202 -0.00001 0.00385 0.00958 0.01342 -1.11860 D25 0.98993 -0.00001 0.00423 0.00776 0.01198 1.00191 D26 3.04129 -0.00001 0.00399 0.00924 0.01322 3.05451 D27 1.00301 0.00006 0.00415 0.00164 0.00579 1.00880 D28 3.12496 0.00005 0.00453 -0.00018 0.00435 3.12932 D29 -1.10687 0.00006 0.00430 0.00130 0.00559 -1.10127 D30 -2.87400 -0.00002 -0.00410 -0.00321 -0.00731 -2.88131 D31 0.28786 -0.00003 -0.00367 -0.00366 -0.00733 0.28053 D32 -0.70056 -0.00000 -0.00401 -0.00387 -0.00787 -0.70844 D33 2.46129 -0.00002 -0.00357 -0.00431 -0.00789 2.45341 D34 1.29466 -0.00009 -0.00532 -0.00377 -0.00909 1.28557 D35 -1.82667 -0.00011 -0.00488 -0.00422 -0.00910 -1.83578 D36 3.03620 0.00004 0.00545 -0.00624 -0.00079 3.03540 D37 -1.06755 0.00008 0.00546 -0.01358 -0.00813 -1.07568 D38 1.00265 0.00003 0.00568 -0.01247 -0.00678 0.99587 D39 0.91237 -0.00001 0.00457 -0.00194 0.00264 0.91501 D40 3.09181 0.00003 0.00458 -0.00927 -0.00470 3.08711 D41 -1.12117 -0.00003 0.00480 -0.00816 -0.00335 -1.12452 D42 -1.13609 0.00001 0.00530 -0.00668 -0.00138 -1.13747 D43 1.04335 0.00005 0.00531 -0.01401 -0.00871 1.03464 D44 3.11355 -0.00000 0.00554 -0.01290 -0.00737 3.10619 D45 -3.10730 0.00000 0.00083 -0.00574 -0.00492 -3.11222 D46 0.01485 0.00002 0.00041 -0.00528 -0.00487 0.00998 D47 -1.18349 -0.00015 -0.01368 -0.01180 -0.02549 -1.20897 D48 1.94457 -0.00007 -0.01526 -0.01124 -0.02651 1.91805 D49 2.94163 -0.00012 -0.01306 -0.00926 -0.02233 2.91930 D50 -0.21350 -0.00004 -0.01465 -0.00871 -0.02336 -0.23686 D51 0.86162 -0.00010 -0.01450 -0.00946 -0.02395 0.83766 D52 -2.29352 -0.00002 -0.01609 -0.00890 -0.02498 -2.31850 D53 2.96115 0.00003 0.00252 0.01655 0.01905 2.98020 D54 -1.33382 0.00004 0.00288 0.01412 0.01700 -1.31682 D55 -1.17321 0.00004 0.00106 0.01808 0.01915 -1.15407 D56 0.81501 0.00005 0.00143 0.01565 0.01709 0.83210 D57 0.89356 0.00004 0.00270 0.01861 0.02131 0.91487 D58 2.88178 0.00005 0.00307 0.01618 0.01926 2.90104 D59 3.11950 -0.00001 -0.00383 0.00050 -0.00333 3.11617 D60 -0.00886 -0.00009 -0.00229 0.00002 -0.00227 -0.01113 Item Value Threshold Converged? Maximum Force 0.000543 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.105017 0.010000 NO RMS Displacement 0.038374 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.353269 0.000000 3 C 1.515547 2.359588 0.000000 4 O 1.212994 2.272505 2.423309 0.000000 5 C 2.394442 1.444487 3.716742 2.726289 0.000000 6 C 2.518876 3.684367 1.528375 2.832780 4.891866 7 C 3.426456 2.419302 4.587615 3.783765 1.525580 8 C 3.855716 4.879140 2.523958 4.284783 6.200374 9 C 4.746565 3.795486 6.034884 4.861493 2.535977 10 O 4.887441 5.998787 3.705131 5.106995 7.251161 11 O 4.314766 5.135559 2.856798 4.940308 6.526972 12 C 5.865635 4.938675 7.035726 6.010367 3.878444 13 N 5.366786 4.258091 6.614364 5.583763 2.976452 14 O 5.952290 5.269127 7.094570 5.951877 4.348219 15 O 6.830928 5.780286 7.920628 7.087141 4.766671 16 H 2.140511 2.475224 1.094286 3.207387 3.888253 17 H 2.132416 2.747944 1.096696 3.008994 4.085323 18 H 2.435465 2.075439 3.933320 2.239882 1.092208 19 H 3.097010 2.052615 4.295541 3.480623 1.091737 20 H 2.870945 3.972666 2.186239 3.051367 5.069966 21 H 2.671045 3.991268 2.163071 2.546282 5.009963 22 H 3.366152 2.689888 4.456702 3.610035 2.156137 23 H 3.821167 2.622626 4.710444 4.452771 2.154326 24 H 4.784567 4.080307 6.199670 4.621394 2.729675 25 H 5.678826 6.730014 4.386048 5.975399 8.036693 26 H 6.225313 5.190511 7.534911 6.313843 3.839102 27 H 5.797552 4.566861 6.898729 6.188755 3.486754 28 H 6.816715 6.112114 7.881374 6.859929 5.254874 6 7 8 9 10 6 C 0.000000 7 C 5.892301 0.000000 8 C 1.511244 7.063560 0.000000 9 C 7.257052 1.545085 8.508017 0.000000 10 O 2.370483 8.228830 1.355329 9.619742 0.000000 11 O 2.431083 7.186464 1.211939 8.696407 2.251296 12 C 8.306527 2.519595 9.449114 1.532066 10.627308 13 N 7.859540 2.467686 9.129982 1.456875 10.208616 14 O 8.258414 3.004461 9.355448 2.400664 10.515677 15 O 9.266626 3.410614 10.358301 2.433198 11.573249 16 H 2.184448 4.802805 2.879893 6.247134 4.012480 17 H 2.161897 4.611960 2.678723 6.125020 4.000889 18 H 4.840761 2.173709 6.258812 2.827089 7.191273 19 H 5.446660 2.169532 6.750952 2.772050 7.747529 20 H 1.095267 6.272109 2.136519 7.542289 2.504303 21 H 1.097326 5.941197 2.124409 7.224369 2.728355 22 H 5.688752 1.095134 6.793180 2.173437 7.974170 23 H 6.149625 1.097632 7.176043 2.171143 8.411048 24 H 7.255360 2.155015 8.591516 1.098566 9.614681 25 H 3.199316 8.936413 1.875904 10.370079 0.975579 26 H 8.722207 3.348205 10.035725 2.033175 11.079162 27 H 8.246169 2.771891 9.420072 2.020054 10.560049 28 H 9.070167 3.841474 10.098463 3.229231 11.286884 11 12 13 14 15 11 O 0.000000 12 C 9.496853 0.000000 13 N 9.351790 2.481725 0.000000 14 O 9.388332 1.351734 3.664782 0.000000 15 O 10.330660 1.211959 2.805593 2.253155 0.000000 16 H 3.066870 7.289763 6.615737 7.528287 8.058718 17 H 2.585577 6.917140 6.850669 6.857314 7.772519 18 H 6.740314 4.190299 3.414116 4.454538 5.216224 19 H 7.109256 4.217042 2.634574 4.951297 4.924009 20 H 3.204371 8.728255 7.989648 8.786393 9.682159 21 H 3.026383 8.224206 7.971582 8.023091 9.266342 22 H 6.866149 2.693972 3.407695 2.654946 3.717209 23 H 7.146519 2.793056 2.709870 3.456361 3.355685 24 H 8.903468 2.135110 2.085764 2.561806 3.163244 25 H 2.276631 11.314512 10.976213 11.179758 12.230502 26 H 10.301521 2.730160 1.018312 3.887337 2.893130 27 H 9.526367 2.574644 1.020238 3.886317 2.508390 28 H 10.051373 1.876386 4.347489 0.975671 2.286214 16 17 18 19 20 16 H 0.000000 17 H 1.748755 0.000000 18 H 4.317031 4.389279 0.000000 19 H 4.226107 4.798151 1.781843 0.000000 20 H 2.510490 3.080262 4.952689 5.448862 0.000000 21 H 3.079365 2.582133 4.753017 5.698011 1.745972 22 H 4.879023 4.292824 2.491034 3.069016 6.220668 23 H 4.729840 4.628814 3.070369 2.519432 6.569632 24 H 6.544717 6.370602 2.573014 3.055039 7.487545 25 H 4.614456 4.511757 8.038742 8.543672 3.429928 26 H 7.571212 7.794552 4.085355 3.478810 8.812684 27 H 6.792313 7.046222 4.139218 3.114609 8.427269 28 H 8.300080 7.556436 5.417500 5.828839 9.648446 21 22 23 24 25 21 H 0.000000 22 H 5.592859 0.000000 23 H 6.357158 1.768296 0.000000 24 H 7.084922 2.510090 3.062732 0.000000 25 H 3.566205 8.647570 9.045639 10.415750 0.000000 26 H 8.774684 4.177352 3.673069 2.318309 11.872379 27 H 8.448780 3.714493 2.603123 2.914073 11.273754 28 H 8.836700 3.473874 4.115425 3.471138 11.910756 26 27 28 26 H 0.000000 27 H 1.618838 0.000000 28 H 4.485575 4.411282 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258249 -0.482562 0.285830 2 8 0 0.224131 -0.617501 -0.576567 3 6 0 2.500437 -0.010671 -0.442984 4 8 0 1.193430 -0.701552 1.477131 5 6 0 -1.043719 -1.055192 -0.040353 6 6 0 3.766253 -0.266265 0.374520 7 6 0 -2.083417 0.038625 -0.263928 8 6 0 4.967242 0.458495 -0.187802 9 6 0 -3.486974 -0.417310 0.193719 10 8 0 6.123590 -0.020614 0.332035 11 8 0 4.941579 1.370580 -0.985447 12 6 0 -4.473043 0.751246 0.096926 13 7 0 -3.925210 -1.573698 -0.576476 14 8 0 -4.225497 1.715663 1.011150 15 8 0 -5.371164 0.826684 -0.713341 16 1 0 2.546737 -0.494528 -1.423393 17 1 0 2.397439 1.062865 -0.642123 18 1 0 -0.923742 -1.274518 1.022859 19 1 0 -1.320511 -1.969262 -0.569268 20 1 0 3.994999 -1.334915 0.447129 21 1 0 3.617798 0.073760 1.407219 22 1 0 -1.792309 0.940490 0.284902 23 1 0 -2.115447 0.297144 -1.330201 24 1 0 -3.422473 -0.705083 1.251960 25 1 0 6.837926 0.515707 -0.060186 26 1 0 -4.775174 -1.949901 -0.160552 27 1 0 -4.203173 -1.248151 -1.502565 28 1 0 -4.884323 2.418001 0.854292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7256297 0.1545575 0.1508236 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 968.1937467221 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809317683 A.U. after 12 cycles Convg = 0.6429D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002670381 RMS 0.000519858 Step number 59 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.38D-01 RLast= 1.19D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -1.20219 0.00000 0.00027 0.00054 0.00116 Eigenvalues --- 0.00241 0.00314 0.00401 0.00736 0.02858 Eigenvalues --- 0.03349 0.03782 0.03945 0.04035 0.04378 Eigenvalues --- 0.04546 0.04773 0.05017 0.05075 0.05140 Eigenvalues --- 0.05256 0.05405 0.05517 0.05647 0.06113 Eigenvalues --- 0.06277 0.08235 0.09007 0.09743 0.11498 Eigenvalues --- 0.11907 0.12759 0.13080 0.13915 0.14770 Eigenvalues --- 0.15858 0.16183 0.16469 0.17018 0.19020 Eigenvalues --- 0.20450 0.21003 0.21519 0.22207 0.23013 Eigenvalues --- 0.23870 0.25156 0.26310 0.26881 0.27941 Eigenvalues --- 0.28170 0.29070 0.29785 0.32483 0.33963 Eigenvalues --- 0.34146 0.34336 0.34408 0.34457 0.34507 Eigenvalues --- 0.34557 0.34837 0.35132 0.35882 0.38091 Eigenvalues --- 0.38409 0.42281 0.43638 0.44474 0.52372 Eigenvalues --- 0.53779 0.70031 0.76914 0.79540 0.90672 Eigenvalues --- 0.94296 0.96957 0.998931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 1.202186 Eigenvector: 1 R1 0.00462 R2 -0.09171 R3 -0.00472 R4 -0.06644 R5 -0.09450 R6 0.00616 R7 0.05389 R8 0.01569 R9 0.02995 R10 -0.05525 R11 -0.03558 R12 -0.02908 R13 0.02538 R14 0.07110 R15 -0.02931 R16 0.02686 R17 0.08315 R18 -0.03386 R19 0.02804 R20 -0.15350 R21 0.04712 R22 -0.12000 R23 0.09710 R24 -0.09176 R25 -0.02587 R26 -0.00037 R27 -0.16726 A1 -0.12597 A2 0.08218 A3 0.04182 A4 0.18283 A5 0.15096 A6 -0.03231 A7 -0.10786 A8 0.12518 A9 -0.05732 A10 -0.09916 A11 0.05776 A12 0.03898 A13 -0.10595 A14 -0.02562 A15 -0.01405 A16 0.04703 A17 -0.01605 A18 -0.01748 A19 0.00368 A20 0.01937 A21 0.01304 A22 -0.00049 A23 -0.00965 A24 0.02261 A25 -0.03569 A26 0.00020 A27 0.03895 A28 -0.01674 A29 0.01782 A30 -0.01974 A31 0.00325 A32 -0.10245 A33 -0.01516 A34 0.06322 A35 0.14230 A36 -0.01543 A37 -0.07406 A38 0.00830 A39 -0.24343 A40 0.28285 A41 -0.04019 A42 -0.06256 A43 0.01669 A44 -0.02690 A45 0.00868 D1 0.38577 D2 0.11313 D3 -0.29392 D4 -0.05338 D5 -0.24555 D6 -0.02028 D7 0.22026 D8 0.02809 D9 -0.07525 D10 -0.10355 D11 -0.12117 D12 0.12274 D13 0.12232 D14 0.13121 D15 -0.03598 D16 -0.03640 D17 -0.02751 D18 0.04668 D19 0.04627 D20 0.05516 D21 -0.06043 D22 -0.05121 D23 -0.07922 D24 0.00949 D25 0.01870 D26 -0.00931 D27 0.04203 D28 0.05124 D29 0.02324 D30 0.02533 D31 -0.04843 D32 0.00580 D33 -0.06796 D34 0.02200 D35 -0.05176 D36 -0.03077 D37 0.06808 D38 0.00775 D39 -0.05303 D40 0.04582 D41 -0.01451 D42 -0.05570 D43 0.04315 D44 -0.01718 D45 -0.02492 D46 0.04539 D47 -0.02138 D48 -0.08049 D49 -0.02738 D50 -0.08648 D51 -0.00997 D52 -0.06908 D53 0.06855 D54 0.01393 D55 0.02640 D56 -0.02822 D57 0.04543 D58 -0.00919 D59 -0.07886 D60 -0.02400 Cosine: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.03872048 RMS(Int)= 0.00069882 Iteration 2 RMS(Cart)= 0.00110516 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55731 -0.00034 0.00000 0.00046 0.00046 2.55777 R2 2.86397 0.00038 0.00000 0.00032 0.00032 2.86428 R3 2.29223 -0.00015 0.00000 0.00000 0.00000 2.29223 R4 2.72968 0.00133 0.00000 -0.00029 -0.00029 2.72939 R5 2.88821 -0.00069 0.00000 0.00010 0.00010 2.88832 R6 2.06790 0.00004 0.00000 -0.00014 -0.00014 2.06776 R7 2.07246 0.00013 0.00000 0.00010 0.00010 2.07256 R8 2.88293 0.00016 0.00000 0.00059 0.00059 2.88352 R9 2.06397 -0.00002 0.00000 -0.00025 -0.00025 2.06373 R10 2.06308 -0.00033 0.00000 -0.00045 -0.00045 2.06263 R11 2.85584 0.00021 0.00000 0.00009 0.00009 2.85593 R12 2.06975 -0.00022 0.00000 -0.00058 -0.00058 2.06917 R13 2.07365 -0.00024 0.00000 0.00007 0.00007 2.07372 R14 2.91979 -0.00039 0.00000 0.00029 0.00029 2.92008 R15 2.06950 0.00000 0.00000 -0.00036 -0.00036 2.06914 R16 2.07422 0.00023 0.00000 0.00017 0.00017 2.07439 R17 2.56120 0.00042 0.00000 0.00034 0.00034 2.56154 R18 2.29023 0.00019 0.00000 0.00004 0.00004 2.29027 R19 2.89519 0.00011 0.00000 -0.00009 -0.00009 2.89509 R20 2.75309 0.00209 0.00000 0.00058 0.00058 2.75368 R21 2.07599 -0.00060 0.00000 0.00014 0.00014 2.07613 R22 1.84358 0.00029 0.00000 -0.00002 -0.00002 1.84355 R23 2.55441 0.00156 0.00000 0.00081 0.00081 2.55522 R24 2.29027 -0.00015 0.00000 -0.00013 -0.00013 2.29014 R25 1.92433 0.00055 0.00000 0.00009 0.00009 1.92442 R26 1.92797 0.00025 0.00000 0.00018 0.00018 1.92815 R27 1.84375 0.00071 0.00000 -0.00008 -0.00008 1.84367 A1 1.92935 -0.00083 0.00000 -0.00080 -0.00080 1.92855 A2 2.17370 0.00092 0.00000 0.00135 0.00135 2.17505 A3 2.18011 -0.00010 0.00000 -0.00055 -0.00055 2.17956 A4 2.05372 0.00267 0.00000 0.00218 0.00218 2.05590 A5 1.94930 0.00088 0.00000 -0.00026 -0.00026 1.94904 A6 1.90482 -0.00024 0.00000 0.00007 0.00007 1.90490 A7 1.89140 -0.00028 0.00000 -0.00003 -0.00003 1.89137 A8 1.95006 -0.00007 0.00000 -0.00019 -0.00019 1.94986 A9 1.91623 -0.00028 0.00000 -0.00110 -0.00110 1.91514 A10 1.84847 -0.00006 0.00000 0.00161 0.00161 1.85008 A11 1.90341 -0.00016 0.00000 0.00338 0.00338 1.90680 A12 1.90264 0.00003 0.00000 0.00054 0.00054 1.90318 A13 1.87170 -0.00039 0.00000 -0.00459 -0.00459 1.86712 A14 1.94067 0.00044 0.00000 -0.00076 -0.00077 1.93991 A15 1.93534 -0.00003 0.00000 -0.00153 -0.00153 1.93381 A16 1.90851 0.00010 0.00000 0.00285 0.00285 1.91136 A17 1.95946 -0.00033 0.00000 -0.00134 -0.00134 1.95812 A18 1.95153 0.00008 0.00000 0.00083 0.00083 1.95236 A19 1.91720 0.00007 0.00000 -0.00148 -0.00148 1.91572 A20 1.90352 0.00015 0.00000 0.00202 0.00202 1.90554 A21 1.88503 0.00016 0.00000 -0.00134 -0.00135 1.88368 A22 1.84232 -0.00010 0.00000 0.00140 0.00140 1.84372 A23 1.94347 0.00027 0.00000 -0.00042 -0.00042 1.94305 A24 1.91330 0.00007 0.00000 0.00043 0.00043 1.91373 A25 1.90828 0.00005 0.00000 -0.00034 -0.00034 1.90795 A26 1.91351 -0.00019 0.00000 0.00017 0.00017 1.91368 A27 1.90787 -0.00016 0.00000 -0.00024 -0.00024 1.90762 A28 1.87615 -0.00004 0.00000 0.00042 0.00042 1.87657 A29 1.94527 0.00015 0.00000 0.00069 0.00069 1.94596 A30 2.20060 -0.00039 0.00000 -0.00082 -0.00082 2.19979 A31 2.13713 0.00024 0.00000 0.00008 0.00008 2.13721 A32 1.91865 -0.00131 0.00000 0.00032 0.00032 1.91897 A33 1.92932 -0.00012 0.00000 0.00011 0.00011 1.92943 A34 1.88524 0.00053 0.00000 -0.00025 -0.00025 1.88499 A35 1.95888 0.00156 0.00000 0.00093 0.00093 1.95980 A36 1.87386 -0.00019 0.00000 -0.00104 -0.00104 1.87282 A37 1.89546 -0.00049 0.00000 -0.00016 -0.00016 1.89531 A38 1.85061 0.00001 0.00000 -0.00010 -0.00010 1.85051 A39 1.96447 -0.00067 0.00000 -0.00100 -0.00100 1.96348 A40 2.17325 0.00080 0.00000 0.00129 0.00129 2.17454 A41 2.14536 -0.00013 0.00000 -0.00031 -0.00031 2.14505 A42 1.90539 0.00102 0.00000 -0.00011 -0.00011 1.90528 A43 1.88447 0.00101 0.00000 0.00137 0.00137 1.88584 A44 1.83509 -0.00079 0.00000 -0.00078 -0.00078 1.83431 A45 1.85583 0.00068 0.00000 0.00008 0.00008 1.85591 D1 -3.13603 0.00077 0.00000 -0.00363 -0.00363 -3.13966 D2 -0.00213 0.00016 0.00000 -0.00278 -0.00278 -0.00491 D3 -2.82693 -0.00046 0.00000 0.02273 0.02273 -2.80420 D4 -0.66204 -0.00012 0.00000 0.02235 0.02235 -0.63969 D5 1.34327 -0.00047 0.00000 0.02428 0.02428 1.36755 D6 0.32240 0.00014 0.00000 0.02186 0.02186 0.34426 D7 2.48728 0.00048 0.00000 0.02148 0.02148 2.50877 D8 -1.79059 0.00013 0.00000 0.02341 0.02341 -1.76718 D9 2.05687 -0.00004 0.00000 -0.07621 -0.07621 1.98066 D10 -0.06497 -0.00049 0.00000 -0.07770 -0.07770 -0.14266 D11 -2.12944 -0.00040 0.00000 -0.07881 -0.07881 -2.20826 D12 -2.92374 0.00011 0.00000 -0.01306 -0.01306 -2.93679 D13 1.21337 0.00010 0.00000 -0.01533 -0.01533 1.19804 D14 -0.82599 0.00014 0.00000 -0.01664 -0.01664 -0.84263 D15 1.22022 -0.00017 0.00000 -0.01282 -0.01282 1.20740 D16 -0.92586 -0.00018 0.00000 -0.01510 -0.01510 -0.94095 D17 -2.96522 -0.00014 0.00000 -0.01640 -0.01640 -2.98162 D18 -0.82524 0.00013 0.00000 -0.01400 -0.01400 -0.83924 D19 -2.97132 0.00012 0.00000 -0.01628 -0.01628 -2.98760 D20 1.27250 0.00016 0.00000 -0.01758 -0.01758 1.25492 D21 3.06600 -0.00028 0.00000 -0.01112 -0.01112 3.05488 D22 -1.09667 -0.00030 0.00000 -0.01088 -0.01088 -1.10755 D23 0.95593 -0.00028 0.00000 -0.01032 -0.01032 0.94561 D24 -1.11860 -0.00008 0.00000 -0.00873 -0.00873 -1.12733 D25 1.00191 -0.00010 0.00000 -0.00849 -0.00849 0.99342 D26 3.05451 -0.00008 0.00000 -0.00793 -0.00793 3.04658 D27 1.00880 0.00032 0.00000 -0.00668 -0.00668 1.00212 D28 3.12932 0.00030 0.00000 -0.00644 -0.00644 3.12288 D29 -1.10127 0.00032 0.00000 -0.00588 -0.00588 -1.10715 D30 -2.88131 -0.00003 0.00000 0.02707 0.02707 -2.85424 D31 0.28053 -0.00006 0.00000 0.02937 0.02938 0.30991 D32 -0.70844 -0.00005 0.00000 0.02869 0.02869 -0.67975 D33 2.45341 -0.00008 0.00000 0.03099 0.03099 2.48440 D34 1.28557 -0.00002 0.00000 0.03066 0.03066 1.31623 D35 -1.83578 -0.00004 0.00000 0.03297 0.03297 -1.80281 D36 3.03540 -0.00050 0.00000 -0.00115 -0.00115 3.03426 D37 -1.07568 0.00048 0.00000 0.00034 0.00034 -1.07534 D38 0.99587 0.00014 0.00000 0.00006 0.00006 0.99594 D39 0.91501 -0.00064 0.00000 -0.00153 -0.00153 0.91347 D40 3.08711 0.00034 0.00000 -0.00004 -0.00004 3.08707 D41 -1.12452 0.00001 0.00000 -0.00032 -0.00032 -1.12485 D42 -1.13747 -0.00038 0.00000 -0.00200 -0.00200 -1.13947 D43 1.03464 0.00060 0.00000 -0.00051 -0.00051 1.03413 D44 3.10619 0.00026 0.00000 -0.00079 -0.00079 3.10540 D45 -3.11222 0.00011 0.00000 0.00333 0.00333 -3.10889 D46 0.00998 0.00012 0.00000 0.00111 0.00111 0.01109 D47 -1.20897 0.00001 0.00000 0.01580 0.01580 -1.19317 D48 1.91805 0.00007 0.00000 0.01416 0.01416 1.93222 D49 2.91930 0.00001 0.00000 0.01476 0.01476 2.93406 D50 -0.23686 0.00008 0.00000 0.01312 0.01312 -0.22373 D51 0.83766 -0.00017 0.00000 0.01508 0.01508 0.85274 D52 -2.31850 -0.00011 0.00000 0.01344 0.01344 -2.30505 D53 2.98020 0.00023 0.00000 -0.00971 -0.00971 2.97048 D54 -1.31682 0.00035 0.00000 -0.00997 -0.00997 -1.32680 D55 -1.15407 -0.00044 0.00000 -0.00855 -0.00855 -1.16261 D56 0.83210 -0.00031 0.00000 -0.00881 -0.00881 0.82329 D57 0.91487 -0.00005 0.00000 -0.00938 -0.00938 0.90550 D58 2.90104 0.00007 0.00000 -0.00963 -0.00963 2.89140 D59 3.11617 0.00001 0.00000 0.00049 0.00049 3.11665 D60 -0.01113 -0.00006 0.00000 0.00208 0.00208 -0.00905 Item Value Threshold Converged? Maximum Force 0.002670 0.002500 NO RMS Force 0.000520 0.001667 YES Maximum Displacement 0.154809 0.010000 NO RMS Displacement 0.038841 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.353511 0.000000 3 C 1.515714 2.359275 0.000000 4 O 1.212996 2.273529 2.423119 0.000000 5 C 2.396089 1.444334 3.717306 2.730512 0.000000 6 C 2.518833 3.680608 1.528431 2.835612 4.889820 7 C 3.395972 2.422346 4.571026 3.728711 1.525891 8 C 3.856461 4.876370 2.522909 4.288380 6.199712 9 C 4.727929 3.796935 6.024119 4.826005 2.536000 10 O 4.887214 5.988586 3.701445 5.116721 7.244152 11 O 4.316729 5.140614 2.858438 4.938830 6.532900 12 C 5.831567 4.942209 7.015891 5.942836 3.878688 13 N 5.364422 4.254165 6.608444 5.586360 2.976391 14 O 5.897438 5.265581 7.059750 5.848243 4.341203 15 O 6.803849 5.789117 7.905986 7.029029 4.771993 16 H 2.140654 2.467481 1.094210 3.211416 3.881694 17 H 2.132581 2.758904 1.096752 3.000946 4.095344 18 H 2.442556 2.075593 3.938130 2.254894 1.092077 19 H 3.121447 2.048937 4.306311 3.527604 1.091498 20 H 2.864207 3.957520 2.186646 3.049822 5.053731 21 H 2.676220 3.996031 2.162069 2.554040 5.019212 22 H 3.317194 2.698942 4.434743 3.511034 2.156582 23 H 3.785459 2.621717 4.685037 4.396452 2.154418 24 H 4.773123 4.083660 6.196299 4.594405 2.729375 25 H 5.679092 6.721949 4.382918 5.983734 8.031688 26 H 6.222298 5.184083 7.528470 6.317091 3.835136 27 H 5.796399 4.570101 6.894909 6.187914 3.494097 28 H 6.759456 6.110959 7.844874 6.749756 5.249759 6 7 8 9 10 6 C 0.000000 7 C 5.865783 0.000000 8 C 1.511292 7.046397 0.000000 9 C 7.238890 1.545241 8.497065 0.000000 10 O 2.371225 8.206466 1.355507 9.604121 0.000000 11 O 2.430647 7.179779 1.211960 8.693950 2.251521 12 C 8.272403 2.519966 9.427378 1.532016 10.600692 13 N 7.857368 2.468162 9.123916 1.457183 10.200863 14 O 8.200451 2.995240 9.317889 2.400174 10.471307 15 O 9.239980 3.417208 10.340658 2.433903 11.552030 16 H 2.184300 4.798613 2.872486 6.241992 3.995526 17 H 2.161187 4.602125 2.681841 6.121042 4.005131 18 H 4.838820 2.173337 6.262881 2.830393 7.186402 19 H 5.465882 2.168531 6.760292 2.767541 7.753250 20 H 1.094960 6.237369 2.137811 7.512827 2.497487 21 H 1.097366 5.908108 2.123480 7.205791 2.742295 22 H 5.645426 1.094943 6.770619 2.173559 7.943919 23 H 6.118458 1.097720 7.148888 2.171164 8.381502 24 H 7.242420 2.155015 8.589372 1.098638 9.605895 25 H 3.199768 8.918840 1.875982 10.358444 0.975565 26 H 8.719039 3.347959 10.029717 2.033406 11.070855 27 H 8.246756 2.778315 9.414731 2.021352 10.554540 28 H 9.007987 3.835127 10.057397 3.228939 11.238981 11 12 13 14 15 11 O 0.000000 12 C 9.487099 0.000000 13 N 9.345164 2.482710 0.000000 14 O 9.369510 1.352164 3.666879 0.000000 15 O 10.321796 1.211888 2.806767 2.253285 0.000000 16 H 3.067754 7.286765 6.609166 7.513341 8.065016 17 H 2.588687 6.903193 6.840763 6.837102 7.756383 18 H 6.755131 4.191728 3.419827 4.449570 5.220980 19 H 7.116583 4.213782 2.629761 4.942676 4.925884 20 H 3.211245 8.685314 7.985257 8.712866 9.653635 21 H 3.014208 8.177231 7.976902 7.946224 9.223670 22 H 6.863074 2.693872 3.408064 2.642450 3.723074 23 H 7.124616 2.794304 2.709907 3.445517 3.366542 24 H 8.913266 2.134337 2.085971 2.565762 3.159777 25 H 2.276808 11.294180 10.967231 11.145550 12.213896 26 H 10.296072 2.735176 1.018358 3.896764 2.896702 27 H 9.517762 2.573715 1.020332 3.884813 2.508517 28 H 10.029705 1.876781 4.349709 0.975629 2.286345 16 17 18 19 20 16 H 0.000000 17 H 1.749800 0.000000 18 H 4.304880 4.415834 0.000000 19 H 4.223876 4.805994 1.783340 0.000000 20 H 2.515901 3.080804 4.920628 5.464057 0.000000 21 H 3.079432 2.573231 4.772495 5.734333 1.746689 22 H 4.876763 4.288991 2.487866 3.068295 6.162646 23 H 4.726593 4.595815 3.069758 2.520271 6.543516 24 H 6.538794 6.383663 2.576635 3.048972 7.452031 25 H 4.598330 4.516602 8.038195 8.546553 3.426473 26 H 7.561324 7.787351 4.086266 3.468731 8.803505 27 H 6.795802 7.030356 4.149717 3.119501 8.434304 28 H 8.288447 7.532111 5.413323 5.821994 9.573380 21 22 23 24 25 21 H 0.000000 22 H 5.532565 0.000000 23 H 6.312730 1.768485 0.000000 24 H 7.078807 2.510221 3.062717 0.000000 25 H 3.574709 8.627060 9.018270 10.412912 0.000000 26 H 8.781944 4.177284 3.674540 2.315216 11.863406 27 H 8.449590 3.719609 2.610542 2.914225 11.265725 28 H 8.749801 3.464966 4.108036 3.473247 11.873495 26 27 28 26 H 0.000000 27 H 1.618463 0.000000 28 H 4.495467 4.409732 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243960 -0.446426 0.311222 2 8 0 0.228777 -0.687785 -0.550835 3 6 0 2.494952 -0.040611 -0.442251 4 8 0 1.159320 -0.535757 1.517959 5 6 0 -1.044612 -1.085547 0.002667 6 6 0 3.750579 -0.219522 0.410681 7 6 0 -2.072145 0.011486 -0.260085 8 6 0 4.961144 0.438218 -0.210539 9 6 0 -3.482646 -0.416935 0.203287 10 8 0 6.112095 -0.016175 0.342847 11 8 0 4.946313 1.285522 -1.076971 12 6 0 -4.456721 0.757698 0.067317 13 7 0 -3.928055 -1.592426 -0.533743 14 8 0 -4.191085 1.754078 0.941967 15 8 0 -5.359155 0.813295 -0.739649 16 1 0 2.553653 -0.611337 -1.373980 17 1 0 2.394711 1.010863 -0.737579 18 1 0 -0.926852 -1.266891 1.073124 19 1 0 -1.332508 -2.013452 -0.494801 20 1 0 3.970567 -1.276050 0.595860 21 1 0 3.593703 0.227834 1.400364 22 1 0 -1.775246 0.926812 0.262341 23 1 0 -2.096024 0.236954 -1.334135 24 1 0 -3.426347 -0.672974 1.270189 25 1 0 6.832884 0.477886 -0.090853 26 1 0 -4.778804 -1.952938 -0.105594 27 1 0 -4.207254 -1.292640 -1.468224 28 1 0 -4.843263 2.457316 0.763156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7235780 0.1551543 0.1516424 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 968.9089989349 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809397806 A.U. after 13 cycles Convg = 0.3087D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001831880 RMS 0.000430265 Step number 60 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- -2.12562 -0.84032 -0.08630 0.00000 0.00027 Eigenvalues --- 0.00048 0.00123 0.00246 0.00410 0.00733 Eigenvalues --- 0.01141 0.03297 0.03684 0.03818 0.03995 Eigenvalues --- 0.04047 0.04527 0.04575 0.04836 0.05033 Eigenvalues --- 0.05215 0.05252 0.05384 0.05568 0.05682 Eigenvalues --- 0.06233 0.06918 0.07910 0.09084 0.09418 Eigenvalues --- 0.09904 0.11784 0.12635 0.13343 0.13915 Eigenvalues --- 0.14214 0.15125 0.16115 0.16428 0.16662 Eigenvalues --- 0.17934 0.20478 0.21032 0.21536 0.22608 Eigenvalues --- 0.22712 0.23200 0.24555 0.26061 0.26333 Eigenvalues --- 0.27608 0.28139 0.28833 0.29365 0.31835 Eigenvalues --- 0.33761 0.34149 0.34341 0.34372 0.34458 Eigenvalues --- 0.34498 0.34546 0.34660 0.35246 0.36242 Eigenvalues --- 0.38222 0.38410 0.40314 0.44199 0.44421 Eigenvalues --- 0.52582 0.63854 0.73064 0.76800 0.89989 Eigenvalues --- 0.94181 0.94913 0.984451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 2.125623 Eigenvector: 1 R1 0.16956 R2 -0.11889 R3 -0.01654 R4 -0.19750 R5 -0.09333 R6 0.00731 R7 0.05133 R8 0.02674 R9 0.00987 R10 -0.03353 R11 -0.05334 R12 -0.02489 R13 0.02942 R14 0.08087 R15 -0.02775 R16 0.02055 R17 0.07826 R18 -0.05056 R19 0.04362 R20 -0.20828 R21 0.05892 R22 -0.15593 R23 -0.00462 R24 -0.07187 R25 -0.03647 R26 0.00900 R27 -0.20851 A1 -0.19359 A2 0.15059 A3 0.04149 A4 0.31194 A5 0.14163 A6 -0.04684 A7 -0.09235 A8 0.11889 A9 -0.05191 A10 -0.08795 A11 0.03669 A12 0.05744 A13 -0.06585 A14 -0.03004 A15 -0.03775 A16 0.03994 A17 -0.01487 A18 -0.00691 A19 0.00375 A20 0.01061 A21 0.01023 A22 -0.00131 A23 -0.04006 A24 0.00790 A25 -0.01371 A26 0.02689 A27 0.03940 A28 -0.01971 A29 0.00999 A30 0.02225 A31 -0.03092 A32 -0.07880 A33 -0.00232 A34 0.03819 A35 0.08927 A36 -0.00142 A37 -0.04575 A38 0.00825 A39 -0.20469 A40 0.23548 A41 -0.03220 A42 -0.09923 A43 -0.01838 A44 -0.00195 A45 -0.02001 D1 0.32767 D2 0.09375 D3 -0.25616 D4 -0.04051 D5 -0.21897 D6 -0.02202 D7 0.19363 D8 0.01517 D9 -0.04656 D10 -0.06824 D11 -0.10951 D12 0.09984 D13 0.10218 D14 0.10562 D15 -0.02850 D16 -0.02617 D17 -0.02273 D18 0.04074 D19 0.04307 D20 0.04651 D21 -0.05870 D22 -0.04586 D23 -0.07317 D24 0.01776 D25 0.03060 D26 0.00329 D27 0.02178 D28 0.03462 D29 0.00731 D30 0.02549 D31 -0.03997 D32 0.01392 D33 -0.05154 D34 0.02323 D35 -0.04223 D36 -0.02469 D37 0.03206 D38 -0.00167 D39 -0.02648 D40 0.03028 D41 -0.00345 D42 -0.04135 D43 0.01540 D44 -0.01833 D45 -0.02980 D46 0.03371 D47 0.00786 D48 -0.08893 D49 0.00544 D50 -0.09135 D51 0.01024 D52 -0.08655 D53 0.05769 D54 -0.00476 D55 0.01775 D56 -0.04470 D57 0.04033 D58 -0.02212 D59 -0.10659 D60 -0.01461 Eigenvalue 2 out of range, new value = 0.840316 Eigenvector: 1 R1 0.04906 R2 0.07332 R3 0.03110 R4 0.16836 R5 -0.03359 R6 0.01220 R7 -0.00079 R8 0.01279 R9 -0.06533 R10 -0.00037 R11 0.02336 R12 -0.04122 R13 -0.03526 R14 -0.04513 R15 -0.02507 R16 0.03373 R17 0.05976 R18 0.03218 R19 -0.02364 R20 0.22845 R21 -0.01899 R22 0.03117 R23 0.18438 R24 -0.01441 R25 0.03829 R26 0.03635 R27 0.06540 A1 -0.21024 A2 0.32499 A3 -0.11392 A4 0.56992 A5 0.04767 A6 -0.04876 A7 0.02788 A8 -0.08333 A9 0.00501 A10 0.05465 A11 -0.09473 A12 0.02890 A13 0.01728 A14 0.11174 A15 -0.07388 A16 0.00791 A17 -0.07393 A18 0.01742 A19 0.01895 A20 0.02924 A21 0.01724 A22 -0.00438 A23 -0.08006 A24 0.03033 A25 0.06617 A26 0.04114 A27 -0.02817 A28 -0.02764 A29 0.01000 A30 -0.05154 A31 0.04051 A32 -0.04826 A33 -0.06161 A34 0.02183 A35 0.12303 A36 -0.03738 A37 0.00079 A38 -0.01184 A39 -0.08023 A40 0.10392 A41 -0.02400 A42 0.07417 A43 0.16989 A44 -0.08229 A45 0.04575 D1 -0.16927 D2 -0.04073 D3 0.15966 D4 0.05122 D5 0.10512 D6 0.02864 D7 -0.07980 D8 -0.02590 D9 0.19314 D10 0.09675 D11 0.06235 D12 -0.08937 D13 -0.08571 D14 -0.10286 D15 -0.00021 D16 0.00345 D17 -0.01370 D18 -0.02024 D19 -0.01658 D20 -0.03373 D21 -0.07801 D22 -0.05837 D23 -0.03536 D24 -0.03334 D25 -0.01370 D26 0.00931 D27 0.00257 D28 0.02220 D29 0.04521 D30 -0.00658 D31 0.04408 D32 -0.01465 D33 0.03601 D34 0.00430 D35 0.05496 D36 -0.04031 D37 0.03964 D38 0.01836 D39 -0.05365 D40 0.02629 D41 0.00502 D42 -0.02761 D43 0.05233 D44 0.03105 D45 0.03683 D46 -0.01308 D47 0.04314 D48 0.02112 D49 0.07106 D50 0.04904 D51 0.02199 D52 -0.00003 D53 -0.03492 D54 -0.00489 D55 -0.05467 D56 -0.02464 D57 -0.02599 D58 0.00404 D59 0.01940 D60 0.03960 Eigenvalue 3 out of range, new value = 0.086301 Eigenvector: 1 R1 -0.22806 R2 0.06823 R3 0.04091 R4 0.31057 R5 -0.00571 R6 -0.00575 R7 0.01824 R8 -0.05134 R9 0.00334 R10 -0.04380 R11 0.03392 R12 -0.01554 R13 -0.01125 R14 -0.03265 R15 -0.02269 R16 0.02404 R17 0.00967 R18 0.01311 R19 -0.02981 R20 0.06491 R21 0.00290 R22 0.02533 R23 0.21280 R24 -0.05879 R25 0.00613 R26 -0.01323 R27 0.01920 A1 0.10579 A2 -0.03809 A3 -0.06834 A4 -0.16042 A5 0.03082 A6 0.05720 A7 -0.06784 A8 0.02216 A9 -0.03098 A10 -0.01672 A11 -0.04498 A12 -0.04665 A13 -0.11904 A14 0.10862 A15 0.06014 A16 0.03109 A17 -0.02800 A18 -0.02986 A19 -0.02054 A20 0.03931 A21 0.02713 A22 0.01672 A23 0.05767 A24 0.07159 A25 -0.05044 A26 -0.06590 A27 0.00359 A28 -0.01943 A29 0.03221 A30 -0.10904 A31 0.07717 A32 0.04609 A33 -0.04650 A34 0.07480 A35 0.11280 A36 -0.08117 A37 -0.10985 A38 0.01308 A39 -0.17235 A40 0.19709 A41 -0.02100 A42 0.07151 A43 0.15127 A44 -0.04842 A45 0.05547 D1 0.19868 D2 0.10028 D3 -0.09336 D4 -0.00307 D5 -0.02912 D6 0.00520 D7 0.09549 D8 0.06944 D9 -0.00963 D10 -0.08600 D11 -0.03165 D12 0.07646 D13 0.06810 D14 0.07853 D15 -0.03626 D16 -0.04463 D17 -0.03420 D18 -0.00948 D19 -0.01784 D20 -0.00741 D21 -0.04540 D22 -0.04197 D23 -0.05338 D24 -0.06423 D25 -0.06080 D26 -0.07221 D27 0.09204 D28 0.09547 D29 0.08406 D30 0.00788 D31 -0.01014 D32 -0.02141 D33 -0.03944 D34 0.03274 D35 0.01471 D36 0.00433 D37 0.14829 D38 0.03353 D39 -0.07916 D40 0.06480 D41 -0.04996 D42 -0.01938 D43 0.12458 D44 0.00982 D45 0.04397 D46 0.05847 D47 -0.13956 D48 0.11452 D49 -0.19301 D50 0.06107 D51 -0.07181 D52 0.18228 D53 0.05925 D54 0.11797 D55 0.16560 D56 0.22432 D57 0.06204 D58 0.12076 D59 0.27433 D60 0.02283 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.13297 -0.13297 Cosine: 0.999 > 0.500 Length: 1.030 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.05847370 RMS(Int)= 0.00129255 Iteration 2 RMS(Cart)= 0.00191616 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55777 -0.00085 0.00003 -0.00528 -0.00525 2.55252 R2 2.86428 0.00035 0.00002 0.00258 0.00260 2.86689 R3 2.29223 -0.00026 0.00000 0.00087 0.00087 2.29310 R4 2.72939 0.00120 -0.00002 0.00834 0.00832 2.73772 R5 2.88832 -0.00058 0.00001 -0.00088 -0.00087 2.88744 R6 2.06776 0.00002 -0.00001 -0.00022 -0.00023 2.06752 R7 2.07256 0.00010 0.00001 0.00069 0.00070 2.07326 R8 2.88352 0.00011 0.00004 -0.00053 -0.00049 2.88303 R9 2.06373 0.00014 -0.00002 -0.00019 -0.00021 2.06352 R10 2.06263 -0.00034 -0.00003 -0.00189 -0.00192 2.06071 R11 2.85593 0.00022 0.00001 0.00112 0.00113 2.85706 R12 2.06917 -0.00014 -0.00004 -0.00130 -0.00134 2.06784 R13 2.07372 -0.00019 0.00001 -0.00035 -0.00034 2.07338 R14 2.92008 -0.00036 0.00002 -0.00076 -0.00074 2.91934 R15 2.06914 0.00006 -0.00002 -0.00108 -0.00110 2.06804 R16 2.07439 0.00015 0.00001 0.00095 0.00096 2.07535 R17 2.56154 0.00025 0.00002 0.00081 0.00083 2.56237 R18 2.29027 0.00013 0.00000 0.00047 0.00047 2.29074 R19 2.89509 0.00011 -0.00001 -0.00030 -0.00030 2.89479 R20 2.75368 0.00183 0.00004 0.00387 0.00391 2.75759 R21 2.07613 -0.00062 0.00001 -0.00060 -0.00059 2.07554 R22 1.84355 0.00034 -0.00000 0.00064 0.00063 1.84419 R23 2.55522 0.00129 0.00006 0.00770 0.00775 2.56297 R24 2.29014 -0.00012 -0.00001 -0.00187 -0.00188 2.28826 R25 1.92442 0.00051 0.00001 0.00070 0.00071 1.92513 R26 1.92815 0.00016 0.00001 0.00008 0.00009 1.92824 R27 1.84367 0.00072 -0.00001 0.00064 0.00064 1.84431 A1 1.92855 -0.00026 -0.00005 0.00073 0.00067 1.92922 A2 2.17505 0.00012 0.00009 0.00122 0.00132 2.17637 A3 2.17956 0.00013 -0.00004 -0.00196 -0.00200 2.17756 A4 2.05590 0.00120 0.00015 0.00118 0.00133 2.05723 A5 1.94904 0.00073 -0.00002 0.00206 0.00204 1.95108 A6 1.90490 -0.00013 0.00001 0.00048 0.00048 1.90538 A7 1.89137 -0.00028 -0.00000 -0.00190 -0.00190 1.88947 A8 1.94986 -0.00000 -0.00001 -0.00022 -0.00024 1.94963 A9 1.91514 -0.00025 -0.00008 -0.00179 -0.00187 1.91327 A10 1.85008 -0.00011 0.00011 0.00126 0.00137 1.85145 A11 1.90680 0.00001 0.00023 0.00248 0.00271 1.90951 A12 1.90318 -0.00008 0.00004 -0.00099 -0.00096 1.90222 A13 1.86712 -0.00044 -0.00032 -0.00884 -0.00916 1.85795 A14 1.93991 0.00028 -0.00005 0.00303 0.00297 1.94288 A15 1.93381 0.00013 -0.00011 -0.00055 -0.00066 1.93315 A16 1.91136 0.00008 0.00020 0.00440 0.00459 1.91595 A17 1.95812 -0.00019 -0.00009 -0.00264 -0.00273 1.95539 A18 1.95236 0.00004 0.00006 0.00135 0.00141 1.95378 A19 1.91572 0.00004 -0.00010 -0.00215 -0.00226 1.91345 A20 1.90554 0.00010 0.00014 0.00351 0.00365 1.90919 A21 1.88368 0.00011 -0.00009 -0.00142 -0.00152 1.88216 A22 1.84372 -0.00009 0.00010 0.00149 0.00159 1.84532 A23 1.94305 0.00047 -0.00003 0.00214 0.00211 1.94516 A24 1.91373 0.00003 0.00003 0.00202 0.00205 1.91578 A25 1.90795 -0.00009 -0.00002 -0.00182 -0.00184 1.90611 A26 1.91368 -0.00030 0.00001 -0.00217 -0.00216 1.91153 A27 1.90762 -0.00015 -0.00002 -0.00062 -0.00064 1.90698 A28 1.87657 0.00003 0.00003 0.00038 0.00041 1.87698 A29 1.94596 0.00013 0.00005 0.00177 0.00181 1.94778 A30 2.19979 -0.00034 -0.00006 -0.00396 -0.00402 2.19576 A31 2.13721 0.00021 0.00001 0.00215 0.00215 2.13936 A32 1.91897 -0.00123 0.00002 -0.00131 -0.00130 1.91767 A33 1.92943 -0.00002 0.00001 -0.00010 -0.00010 1.92933 A34 1.88499 0.00050 -0.00002 0.00172 0.00170 1.88668 A35 1.95980 0.00138 0.00006 0.00676 0.00682 1.96663 A36 1.87282 -0.00015 -0.00007 -0.00474 -0.00480 1.86802 A37 1.89531 -0.00049 -0.00001 -0.00264 -0.00265 1.89266 A38 1.85051 0.00001 -0.00001 0.00027 0.00026 1.85077 A39 1.96348 -0.00047 -0.00007 -0.00688 -0.00695 1.95653 A40 2.17454 0.00056 0.00009 0.00771 0.00780 2.18234 A41 2.14505 -0.00008 -0.00002 -0.00080 -0.00082 2.14423 A42 1.90528 0.00099 -0.00001 0.00333 0.00332 1.90860 A43 1.88584 0.00077 0.00009 0.00667 0.00676 1.89260 A44 1.83431 -0.00067 -0.00005 -0.00331 -0.00338 1.83093 A45 1.85591 0.00063 0.00001 0.00243 0.00243 1.85835 D1 -3.13966 0.00087 -0.00025 -0.00001 -0.00026 -3.13992 D2 -0.00491 0.00019 -0.00019 -0.00169 -0.00188 -0.00679 D3 -2.80420 -0.00057 0.00157 0.01922 0.02078 -2.78341 D4 -0.63969 -0.00017 0.00154 0.02069 0.02224 -0.61745 D5 1.36755 -0.00053 0.00168 0.02142 0.02309 1.39064 D6 0.34426 0.00012 0.00151 0.02089 0.02239 0.36665 D7 2.50877 0.00052 0.00148 0.02236 0.02385 2.53261 D8 -1.76718 0.00016 0.00162 0.02308 0.02470 -1.74248 D9 1.98066 -0.00032 -0.00526 -0.10001 -0.10527 1.87539 D10 -0.14266 -0.00061 -0.00536 -0.10466 -0.11001 -0.25268 D11 -2.20826 -0.00042 -0.00544 -0.10442 -0.10986 -2.31811 D12 -2.93679 0.00019 -0.00090 -0.01163 -0.01253 -2.94933 D13 1.19804 0.00017 -0.00106 -0.01529 -0.01634 1.18169 D14 -0.84263 0.00024 -0.00115 -0.01659 -0.01774 -0.86037 D15 1.20740 -0.00016 -0.00088 -0.01359 -0.01448 1.19292 D16 -0.94095 -0.00018 -0.00104 -0.01725 -0.01829 -0.95924 D17 -2.98162 -0.00011 -0.00113 -0.01855 -0.01968 -3.00130 D18 -0.83924 0.00014 -0.00097 -0.01388 -0.01485 -0.85409 D19 -2.98760 0.00013 -0.00112 -0.01753 -0.01866 -3.00625 D20 1.25492 0.00019 -0.00121 -0.01884 -0.02005 1.23487 D21 3.05488 -0.00014 -0.00077 -0.00126 -0.00203 3.05285 D22 -1.10755 -0.00019 -0.00075 -0.00121 -0.00196 -1.10951 D23 0.94561 -0.00019 -0.00071 -0.00064 -0.00135 0.94426 D24 -1.12733 -0.00006 -0.00060 0.00104 0.00044 -1.12689 D25 0.99342 -0.00011 -0.00059 0.00109 0.00051 0.99393 D26 3.04658 -0.00011 -0.00055 0.00166 0.00112 3.04770 D27 1.00212 0.00032 -0.00046 0.00837 0.00791 1.01003 D28 3.12288 0.00027 -0.00044 0.00841 0.00797 3.13085 D29 -1.10715 0.00026 -0.00041 0.00899 0.00858 -1.09857 D30 -2.85424 -0.00003 0.00187 0.03073 0.03260 -2.82164 D31 0.30991 -0.00010 0.00203 0.03322 0.03525 0.34515 D32 -0.67975 -0.00004 0.00198 0.03320 0.03518 -0.64457 D33 2.48440 -0.00011 0.00214 0.03569 0.03783 2.52223 D34 1.31623 -0.00004 0.00212 0.03601 0.03813 1.35435 D35 -1.80281 -0.00011 0.00227 0.03850 0.04077 -1.76204 D36 3.03426 -0.00044 -0.00008 -0.00560 -0.00568 3.02857 D37 -1.07534 0.00044 0.00002 0.00203 0.00205 -1.07329 D38 0.99594 0.00013 0.00000 -0.00020 -0.00019 0.99574 D39 0.91347 -0.00058 -0.00011 -0.00808 -0.00819 0.90528 D40 3.08707 0.00030 -0.00000 -0.00046 -0.00046 3.08661 D41 -1.12485 -0.00001 -0.00002 -0.00268 -0.00270 -1.12755 D42 -1.13947 -0.00034 -0.00014 -0.00692 -0.00706 -1.14653 D43 1.03413 0.00053 -0.00004 0.00071 0.00067 1.03480 D44 3.10540 0.00022 -0.00005 -0.00152 -0.00157 3.10383 D45 -3.10889 0.00008 0.00023 0.00559 0.00582 -3.10306 D46 0.01109 0.00013 0.00008 0.00311 0.00318 0.01427 D47 -1.19317 -0.00007 0.00109 0.03715 0.03824 -1.15493 D48 1.93222 0.00010 0.00098 0.03931 0.04029 1.97251 D49 2.93406 -0.00012 0.00102 0.03346 0.03448 2.96854 D50 -0.22373 0.00005 0.00091 0.03562 0.03653 -0.18721 D51 0.85274 -0.00022 0.00104 0.03580 0.03685 0.88959 D52 -2.30505 -0.00005 0.00093 0.03796 0.03890 -2.26616 D53 2.97048 0.00025 -0.00067 -0.02585 -0.02652 2.94396 D54 -1.32680 0.00037 -0.00069 -0.02455 -0.02524 -1.35203 D55 -1.16261 -0.00037 -0.00059 -0.02278 -0.02337 -1.18599 D56 0.82329 -0.00025 -0.00061 -0.02149 -0.02209 0.80121 D57 0.90550 -0.00004 -0.00065 -0.02628 -0.02693 0.87857 D58 2.89140 0.00007 -0.00066 -0.02498 -0.02564 2.86577 D59 3.11665 0.00006 0.00003 0.00517 0.00520 3.12186 D60 -0.00905 -0.00011 0.00014 0.00296 0.00311 -0.00594 Item Value Threshold Converged? Maximum Force 0.001832 0.002500 YES RMS Force 0.000430 0.001667 YES Maximum Displacement 0.213390 0.010000 NO RMS Displacement 0.058665 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350733 0.000000 3 C 1.517092 2.358765 0.000000 4 O 1.213455 2.272215 2.423524 0.000000 5 C 2.398518 1.448739 3.721821 2.733423 0.000000 6 C 2.521334 3.676725 1.527968 2.841341 4.891828 7 C 3.349629 2.428005 4.546529 3.644572 1.525633 8 C 3.858874 4.872142 2.520698 4.294726 6.201981 9 C 4.697040 3.803070 6.007438 4.764799 2.537287 10 O 4.890066 5.977070 3.696503 5.132668 7.240998 11 O 4.316284 5.140844 2.856665 4.935022 6.537632 12 C 5.773380 4.946217 6.978503 5.831543 3.878098 13 N 5.360196 4.259786 6.608119 5.577180 2.978036 14 O 5.788105 5.237226 6.972476 5.669264 4.317087 15 O 6.767282 5.815544 7.892081 6.937380 4.788344 16 H 2.142124 2.461659 1.094087 3.216787 3.882180 17 H 2.132652 2.768371 1.097122 2.991765 4.106875 18 H 2.456819 2.078639 3.948764 2.281985 1.091965 19 H 3.150318 2.045212 4.322193 3.583210 1.090481 20 H 2.860037 3.943517 2.186702 3.051180 5.043366 21 H 2.684009 4.000022 2.159874 2.565297 5.031030 22 H 3.243119 2.706596 4.395067 3.368266 2.157414 23 H 3.734300 2.624907 4.653662 4.311405 2.153218 24 H 4.753171 4.092095 6.188330 4.547742 2.732500 25 H 5.682136 6.712481 4.378875 5.997484 8.030223 26 H 6.212579 5.182328 7.522929 6.303150 3.827565 27 H 5.804411 4.596925 6.910558 6.182580 3.514173 28 H 6.648936 6.090233 7.757064 6.561800 5.232267 6 7 8 9 10 6 C 0.000000 7 C 5.825108 0.000000 8 C 1.511888 7.016167 0.000000 9 C 7.208788 1.544849 8.474272 0.000000 10 O 2.373542 8.171103 1.355946 9.577330 0.000000 11 O 2.428953 7.157773 1.212210 8.676202 2.253450 12 C 8.209176 2.518363 9.376833 1.531855 10.544514 13 N 7.860115 2.469432 9.122305 1.459254 10.200786 14 O 8.073531 2.967473 9.210229 2.397790 10.354195 15 O 9.201421 3.434378 10.312804 2.437782 11.519897 16 H 2.183629 4.798106 2.862745 6.243644 3.974327 17 H 2.159691 4.581752 2.683042 6.106190 4.007953 18 H 4.842029 2.175149 6.271299 2.834386 7.184911 19 H 5.497201 2.167066 6.777701 2.771946 7.771347 20 H 1.094253 6.191185 2.140473 7.476008 2.492330 21 H 1.097184 5.852500 2.122736 7.165636 2.761142 22 H 5.573013 1.094360 6.721405 2.171200 7.885183 23 H 6.076064 1.098229 7.111505 2.170725 8.342841 24 H 7.218487 2.155715 8.576130 1.098327 9.585728 25 H 3.201951 8.888557 1.876780 10.335344 0.975901 26 H 8.714821 3.348736 10.022946 2.037791 11.064031 27 H 8.265262 2.797000 9.427948 2.027920 10.571032 28 H 8.874239 3.816739 9.943177 3.229221 11.113922 11 12 13 14 15 11 O 0.000000 12 C 9.446339 0.000000 13 N 9.336883 2.489943 0.000000 14 O 9.279737 1.356268 3.675618 0.000000 15 O 10.300954 1.210896 2.820499 2.255588 0.000000 16 H 3.065674 7.283783 6.621288 7.463573 8.094183 17 H 2.585998 6.866369 6.827360 6.761158 7.733715 18 H 6.772273 4.192842 3.422403 4.433027 5.231633 19 H 7.123350 4.217266 2.634523 4.927714 4.946396 20 H 3.219222 8.618306 7.994418 8.573921 9.620054 21 H 2.997854 8.086607 7.977341 7.785776 9.149961 22 H 6.833864 2.686186 3.408045 2.600129 3.731444 23 H 7.089007 2.795588 2.710648 3.416736 3.396115 24 H 8.909416 2.130350 2.085605 2.570491 3.148956 25 H 2.279876 11.243928 10.965283 11.037578 12.186640 26 H 10.285196 2.757154 1.018733 3.928797 2.919976 27 H 9.521657 2.580700 1.020380 3.891541 2.526189 28 H 9.934690 1.882225 4.363071 0.975967 2.291436 16 17 18 19 20 16 H 0.000000 17 H 1.750900 0.000000 18 H 4.294745 4.451668 0.000000 19 H 4.229026 4.810398 1.785305 0.000000 20 H 2.522182 3.080771 4.889170 5.499388 0.000000 21 H 3.078510 2.561682 4.801753 5.781857 1.747035 22 H 4.868418 4.269346 2.491834 3.067463 6.075044 23 H 4.732627 4.550402 3.070440 2.514424 6.511801 24 H 6.537352 6.389946 2.583297 3.056740 7.407289 25 H 4.578837 4.519740 8.041234 8.559917 3.425795 26 H 7.564875 7.774118 4.076003 3.463388 8.800369 27 H 6.835390 7.023194 4.166745 3.139965 8.469062 28 H 8.246267 7.452377 5.399764 5.813530 9.430902 21 22 23 24 25 21 H 0.000000 22 H 5.434086 0.000000 23 H 6.245922 1.768692 0.000000 24 H 7.055123 2.510096 3.063165 0.000000 25 H 3.586617 8.578949 8.981929 10.398456 0.000000 26 H 8.778713 4.177830 3.679771 2.308496 11.855773 27 H 8.455151 3.734435 2.632420 2.915126 11.279484 28 H 8.572985 3.432031 4.091103 3.473790 11.757815 26 27 28 26 H 0.000000 27 H 1.616701 0.000000 28 H 4.532955 4.422137 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219649 -0.413313 0.331778 2 8 0 0.235634 -0.801515 -0.508159 3 6 0 2.486501 -0.099420 -0.441608 4 8 0 1.103018 -0.319777 1.535988 5 6 0 -1.050890 -1.139197 0.066011 6 6 0 3.724308 -0.150323 0.452780 7 6 0 -2.055981 -0.038631 -0.259725 8 6 0 4.945420 0.415685 -0.235935 9 6 0 -3.476104 -0.409910 0.221900 10 8 0 6.090482 0.018103 0.371808 11 8 0 4.938994 1.156684 -1.195274 12 6 0 -4.420741 0.779653 0.023955 13 7 0 -3.944711 -1.618199 -0.448823 14 8 0 -4.094400 1.828330 0.819719 15 8 0 -5.346731 0.809839 -0.755723 16 1 0 2.570407 -0.787415 -1.288158 17 1 0 2.385506 0.903760 -0.874166 18 1 0 -0.936429 -1.265766 1.144560 19 1 0 -1.352520 -2.084421 -0.386448 20 1 0 3.939295 -1.166884 0.795961 21 1 0 3.547267 0.439050 1.361135 22 1 0 -1.743705 0.898820 0.210691 23 1 0 -2.072994 0.125437 -1.345496 24 1 0 -3.429539 -0.607541 1.301296 25 1 0 6.817662 0.454203 -0.111316 26 1 0 -4.790621 -1.952542 0.009947 27 1 0 -4.239356 -1.369289 -1.393494 28 1 0 -4.730932 2.539394 0.615447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7065212 0.1566551 0.1530595 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 970.0306312944 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809543605 A.U. after 13 cycles Convg = 0.4726D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001283902 RMS 0.000297639 Step number 61 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.38D-01 RLast= 2.50D-01 DXMaxT set to 2.50D-01 Eigenvalues --- -1.90123 -0.00167 0.00000 0.00027 0.00050 Eigenvalues --- 0.00188 0.00246 0.00508 0.00790 0.01902 Eigenvalues --- 0.03334 0.03778 0.03898 0.04010 0.04053 Eigenvalues --- 0.04488 0.04530 0.04791 0.05022 0.05142 Eigenvalues --- 0.05239 0.05338 0.05385 0.05613 0.05808 Eigenvalues --- 0.06252 0.07923 0.08934 0.09593 0.10352 Eigenvalues --- 0.11734 0.12428 0.13055 0.13893 0.14296 Eigenvalues --- 0.15778 0.16049 0.16349 0.16673 0.17271 Eigenvalues --- 0.19080 0.20848 0.21413 0.22102 0.22841 Eigenvalues --- 0.22983 0.24133 0.25270 0.26315 0.26821 Eigenvalues --- 0.27973 0.28174 0.29297 0.31125 0.33742 Eigenvalues --- 0.34021 0.34342 0.34370 0.34441 0.34455 Eigenvalues --- 0.34551 0.34652 0.35270 0.35559 0.36381 Eigenvalues --- 0.38241 0.39265 0.43941 0.44335 0.46924 Eigenvalues --- 0.52695 0.66083 0.73881 0.76901 0.90060 Eigenvalues --- 0.94261 0.94908 0.994341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 1.901226 Eigenvector: 1 R1 0.15837 R2 -0.12189 R3 -0.01344 R4 -0.19028 R5 -0.08957 R6 0.00716 R7 0.05127 R8 0.02486 R9 0.01131 R10 -0.03411 R11 -0.05328 R12 -0.02462 R13 0.03182 R14 0.08426 R15 -0.02872 R16 0.02068 R17 0.08023 R18 -0.04983 R19 0.04068 R20 -0.22228 R21 0.06483 R22 -0.15587 R23 -0.00002 R24 -0.07568 R25 -0.04085 R26 0.00563 R27 -0.21200 A1 -0.18542 A2 0.14622 A3 0.03732 A4 0.29342 A5 0.13921 A6 -0.04338 A7 -0.09465 A8 0.12027 A9 -0.05075 A10 -0.08958 A11 0.03965 A12 0.05468 A13 -0.07222 A14 -0.02951 A15 -0.03558 A16 0.04303 A17 -0.01405 A18 -0.00933 A19 0.00335 A20 0.01191 A21 0.01004 A22 -0.00037 A23 -0.04281 A24 0.01328 A25 -0.01658 A26 0.02639 A27 0.04168 A28 -0.02118 A29 0.00884 A30 0.01974 A31 -0.02709 A32 -0.06760 A33 -0.00661 A34 0.03859 A35 0.08707 A36 -0.00451 A37 -0.04765 A38 0.00756 A39 -0.20916 A40 0.24350 A41 -0.03546 A42 -0.10487 A43 -0.01709 A44 0.00178 A45 -0.02229 D1 0.33384 D2 0.09760 D3 -0.25809 D4 -0.03926 D5 -0.21896 D6 -0.02229 D7 0.19654 D8 0.01684 D9 -0.04650 D10 -0.06939 D11 -0.10888 D12 0.10309 D13 0.10495 D14 0.10893 D15 -0.02981 D16 -0.02795 D17 -0.02397 D18 0.03999 D19 0.04185 D20 0.04583 D21 -0.06118 D22 -0.04718 D23 -0.07487 D24 0.01447 D25 0.02847 D26 0.00078 D27 0.02395 D28 0.03795 D29 0.01026 D30 0.02668 D31 -0.03922 D32 0.01345 D33 -0.05245 D34 0.02451 D35 -0.04140 D36 -0.02018 D37 0.03850 D38 0.00020 D39 -0.02666 D40 0.03201 D41 -0.00628 D42 -0.04062 D43 0.01806 D44 -0.02024 D45 -0.02819 D46 0.03600 D47 0.00087 D48 -0.08695 D49 -0.00241 D50 -0.09023 D51 0.00837 D52 -0.07945 D53 0.05830 D54 -0.00321 D55 0.02829 D56 -0.03322 D57 0.04409 D58 -0.01742 D59 -0.09679 D60 -0.01386 Eigenvalue 2 out of range, new value = 0.001667 Eigenvector: 1 R1 -0.07087 R2 0.02499 R3 0.01440 R4 0.09587 R5 0.00549 R6 -0.00260 R7 0.00363 R8 -0.01869 R9 -0.00078 R10 -0.00791 R11 0.01071 R12 0.00052 R13 -0.00595 R14 -0.02082 R15 -0.00479 R16 0.00483 R17 -0.00496 R18 0.00493 R19 -0.00554 R20 0.02139 R21 0.00371 R22 0.00987 R23 0.05334 R24 -0.01451 R25 0.00056 R26 -0.00600 R27 0.00937 A1 0.04335 A2 -0.02292 A3 -0.02054 A4 -0.07367 A5 -0.00288 A6 0.01636 A7 -0.01659 A8 0.00996 A9 -0.00596 A10 -0.00167 A11 -0.02217 A12 -0.01429 A13 -0.00240 A14 0.02128 A15 0.03002 A16 -0.01435 A17 0.00095 A18 -0.01694 A19 -0.00159 A20 -0.00481 A21 0.02155 A22 0.00239 A23 0.01494 A24 0.00758 A25 -0.00735 A26 -0.01975 A27 0.00745 A28 -0.00348 A29 0.00515 A30 -0.02905 A31 0.02441 A32 0.04275 A33 -0.02056 A34 0.02348 A35 0.00306 A36 -0.01686 A37 -0.03184 A38 0.00750 A39 -0.03236 A40 0.03616 A41 -0.00223 A42 0.02047 A43 0.02955 A44 -0.00624 A45 0.01492 D1 0.03711 D2 0.02342 D3 -0.15414 D4 -0.13164 D5 -0.13393 D6 -0.14041 D7 -0.11792 D8 -0.12021 D9 0.23864 D10 0.23531 D11 0.26101 D12 0.09112 D13 0.10940 D14 0.11771 D15 0.06468 D16 0.08296 D17 0.09127 D18 0.06447 D19 0.08276 D20 0.09107 D21 0.05223 D22 0.04237 D23 0.03824 D24 0.03333 D25 0.02346 D26 0.01933 D27 0.05090 D28 0.04104 D29 0.03690 D30 -0.19987 D31 -0.22300 D32 -0.22460 D33 -0.24773 D34 -0.21275 D35 -0.23588 D36 -0.03475 D37 -0.01493 D38 -0.05120 D39 -0.04071 D40 -0.02089 D41 -0.05717 D42 -0.02940 D43 -0.00958 D44 -0.04586 D45 -0.02949 D46 -0.00812 D47 -0.15244 D48 -0.02978 D49 -0.15975 D50 -0.03709 D51 -0.11141 D52 0.01125 D53 0.14928 D54 0.16827 D55 0.19185 D56 0.21084 D57 0.15196 D58 0.17095 D59 0.13424 D60 0.01432 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.90578 0.09422 Cosine: 0.998 > 0.500 Length: 0.988 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.10851606 RMS(Int)= 0.00402687 Iteration 2 RMS(Cart)= 0.00813067 RMS(Int)= 0.00002105 Iteration 3 RMS(Cart)= 0.00003377 RMS(Int)= 0.00001800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001800 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55252 0.00022 0.00019 -0.01505 -0.01486 2.53766 R2 2.86689 -0.00026 -0.00009 0.00610 0.00601 2.87290 R3 2.29310 -0.00042 -0.00003 0.00328 0.00325 2.29635 R4 2.73772 -0.00103 -0.00030 0.01980 0.01950 2.75722 R5 2.88744 -0.00025 0.00003 0.00258 0.00262 2.89006 R6 2.06752 0.00004 0.00001 -0.00097 -0.00096 2.06656 R7 2.07326 -0.00013 -0.00003 0.00055 0.00053 2.07379 R8 2.88303 -0.00002 0.00002 -0.00312 -0.00310 2.87993 R9 2.06352 0.00020 0.00001 -0.00010 -0.00009 2.06342 R10 2.06071 0.00001 0.00007 -0.00237 -0.00230 2.05841 R11 2.85706 0.00002 -0.00004 0.00259 0.00255 2.85960 R12 2.06784 0.00020 0.00005 -0.00007 -0.00002 2.06782 R13 2.07338 0.00002 0.00001 -0.00120 -0.00119 2.07219 R14 2.91934 -0.00005 0.00003 -0.00558 -0.00555 2.91379 R15 2.06804 0.00025 0.00004 -0.00120 -0.00116 2.06688 R16 2.07535 -0.00019 -0.00003 0.00074 0.00071 2.07606 R17 2.56237 -0.00037 -0.00003 -0.00223 -0.00226 2.56011 R18 2.29074 -0.00040 -0.00002 0.00119 0.00118 2.29192 R19 2.89479 -0.00003 0.00001 0.00033 0.00034 2.89512 R20 2.75759 0.00010 -0.00014 0.00593 0.00579 2.76338 R21 2.07554 -0.00039 0.00002 0.00065 0.00067 2.07621 R22 1.84419 0.00008 -0.00002 0.00235 0.00233 1.84651 R23 2.56297 -0.00128 -0.00028 0.01084 0.01056 2.57354 R24 2.28826 0.00047 0.00007 -0.00281 -0.00274 2.28552 R25 1.92513 0.00016 -0.00003 0.00013 0.00011 1.92523 R26 1.92824 0.00010 -0.00000 -0.00147 -0.00148 1.92676 R27 1.84431 0.00022 -0.00002 0.00215 0.00213 1.84644 A1 1.92922 0.00025 -0.00002 0.01202 0.01200 1.94122 A2 2.17637 -0.00060 -0.00005 -0.00792 -0.00797 2.16840 A3 2.17756 0.00035 0.00007 -0.00408 -0.00401 2.17355 A4 2.05723 -0.00095 -0.00005 -0.02240 -0.02245 2.03478 A5 1.95108 0.00002 -0.00007 -0.00338 -0.00346 1.94762 A6 1.90538 0.00015 -0.00002 0.00230 0.00229 1.90767 A7 1.88947 -0.00006 0.00007 -0.00193 -0.00188 1.88759 A8 1.94963 0.00020 0.00001 0.00104 0.00105 1.95068 A9 1.91327 -0.00009 0.00007 -0.00209 -0.00203 1.91124 A10 1.85145 -0.00024 -0.00005 0.00437 0.00432 1.85577 A11 1.90951 0.00034 -0.00010 0.00499 0.00489 1.91440 A12 1.90222 -0.00019 0.00003 -0.00386 -0.00383 1.89839 A13 1.85795 -0.00044 0.00033 -0.00549 -0.00520 1.85276 A14 1.94288 -0.00017 -0.00011 -0.00259 -0.00268 1.94020 A15 1.93315 0.00035 0.00002 0.00790 0.00793 1.94108 A16 1.91595 0.00010 -0.00016 -0.00121 -0.00138 1.91457 A17 1.95539 0.00016 0.00010 -0.00066 -0.00056 1.95483 A18 1.95378 -0.00006 -0.00005 -0.00160 -0.00165 1.95212 A19 1.91345 -0.00001 0.00008 -0.00255 -0.00247 1.91099 A20 1.90919 -0.00007 -0.00013 0.00060 0.00047 1.90966 A21 1.88216 0.00001 0.00005 0.00256 0.00261 1.88478 A22 1.84532 -0.00004 -0.00006 0.00195 0.00189 1.84720 A23 1.94516 0.00016 -0.00008 0.00396 0.00388 1.94904 A24 1.91578 -0.00008 -0.00007 -0.00177 -0.00184 1.91394 A25 1.90611 0.00000 0.00007 -0.00143 -0.00137 1.90474 A26 1.91153 -0.00004 0.00008 -0.00546 -0.00538 1.90615 A27 1.90698 -0.00007 0.00002 0.00206 0.00209 1.90907 A28 1.87698 0.00002 -0.00001 0.00262 0.00261 1.87960 A29 1.94778 -0.00003 -0.00007 0.00190 0.00183 1.94961 A30 2.19576 0.00047 0.00014 -0.00712 -0.00698 2.18879 A31 2.13936 -0.00043 -0.00008 0.00529 0.00521 2.14457 A32 1.91767 -0.00030 0.00005 0.01105 0.01109 1.92876 A33 1.92933 0.00025 0.00000 -0.00337 -0.00337 1.92596 A34 1.88668 0.00009 -0.00006 0.00389 0.00382 1.89050 A35 1.96663 0.00011 -0.00024 -0.00162 -0.00188 1.96475 A36 1.86802 0.00005 0.00017 -0.00463 -0.00451 1.86352 A37 1.89266 -0.00020 0.00009 -0.00535 -0.00527 1.88739 A38 1.85077 -0.00003 -0.00001 0.00219 0.00218 1.85296 A39 1.95653 0.00061 0.00025 -0.00541 -0.00526 1.95127 A40 2.18234 -0.00074 -0.00028 0.00563 0.00525 2.18759 A41 2.14423 0.00013 0.00003 0.00011 0.00004 2.14426 A42 1.90860 0.00025 -0.00012 0.00465 0.00452 1.91312 A43 1.89260 -0.00026 -0.00024 0.00485 0.00460 1.89719 A44 1.83093 0.00005 0.00012 -0.00098 -0.00088 1.83005 A45 1.85835 -0.00004 -0.00009 0.00314 0.00305 1.86140 D1 -3.13992 0.00091 0.00001 -0.01603 -0.01602 3.12725 D2 -0.00679 0.00022 0.00007 -0.01335 -0.01329 -0.02008 D3 -2.78341 -0.00064 -0.00075 -0.01570 -0.01644 -2.79985 D4 -0.61745 -0.00026 -0.00080 -0.01505 -0.01585 -0.63330 D5 1.39064 -0.00050 -0.00083 -0.00971 -0.01054 1.38010 D6 0.36665 0.00006 -0.00080 -0.01836 -0.01916 0.34749 D7 2.53261 0.00044 -0.00086 -0.01772 -0.01857 2.51404 D8 -1.74248 0.00020 -0.00089 -0.01238 -0.01327 -1.75575 D9 1.87539 -0.00073 0.00378 -0.12484 -0.12106 1.75433 D10 -0.25268 -0.00061 0.00395 -0.12235 -0.11839 -0.37106 D11 -2.31811 -0.00039 0.00394 -0.11589 -0.11197 -2.43008 D12 -2.94933 0.00023 0.00045 0.00874 0.00919 -2.94014 D13 1.18169 0.00024 0.00059 0.00965 0.01023 1.19193 D14 -0.86037 0.00034 0.00064 0.00983 0.01046 -0.84991 D15 1.19292 -0.00013 0.00052 0.00746 0.00798 1.20090 D16 -0.95924 -0.00012 0.00066 0.00837 0.00902 -0.95022 D17 -3.00130 -0.00002 0.00071 0.00854 0.00925 -2.99206 D18 -0.85409 0.00010 0.00053 0.00275 0.00329 -0.85080 D19 -3.00625 0.00011 0.00067 0.00366 0.00433 -3.00192 D20 1.23487 0.00021 0.00072 0.00383 0.00455 1.23943 D21 3.05285 0.00002 0.00007 0.02804 0.02812 3.08097 D22 -1.10951 0.00002 0.00007 0.02256 0.02264 -1.08687 D23 0.94426 0.00000 0.00005 0.02387 0.02393 0.96819 D24 -1.12689 -0.00010 -0.00002 0.02486 0.02484 -1.10205 D25 0.99393 -0.00010 -0.00002 0.01938 0.01937 1.01330 D26 3.04770 -0.00012 -0.00004 0.02069 0.02065 3.06835 D27 1.01003 0.00015 -0.00028 0.02707 0.02678 1.03681 D28 3.13085 0.00015 -0.00029 0.02160 0.02130 -3.13104 D29 -1.09857 0.00013 -0.00031 0.02290 0.02259 -1.07598 D30 -2.82164 0.00000 -0.00117 -0.01797 -0.01914 -2.84078 D31 0.34515 -0.00013 -0.00126 -0.02095 -0.02221 0.32294 D32 -0.64457 -0.00001 -0.00126 -0.02007 -0.02133 -0.66590 D33 2.52223 -0.00014 -0.00136 -0.02304 -0.02440 2.49783 D34 1.35435 -0.00009 -0.00137 -0.01609 -0.01746 1.33689 D35 -1.76204 -0.00022 -0.00146 -0.01907 -0.02053 -1.78257 D36 3.02857 -0.00003 0.00020 -0.02137 -0.02116 3.00741 D37 -1.07329 0.00007 -0.00007 -0.01797 -0.01804 -1.09133 D38 0.99574 0.00002 0.00001 -0.02406 -0.02407 0.97167 D39 0.90528 -0.00002 0.00029 -0.01803 -0.01773 0.88756 D40 3.08661 0.00009 0.00002 -0.01463 -0.01461 3.07199 D41 -1.12755 0.00004 0.00010 -0.02072 -0.02064 -1.14819 D42 -1.14653 0.00003 0.00025 -0.01925 -0.01898 -1.16550 D43 1.03480 0.00013 -0.00002 -0.01585 -0.01586 1.01893 D44 3.10383 0.00008 0.00006 -0.02193 -0.02189 3.08194 D45 -3.10306 -0.00003 -0.00021 -0.00692 -0.00714 -3.11020 D46 0.01427 0.00011 -0.00011 -0.00426 -0.00437 0.00991 D47 -1.15493 -0.00017 -0.00137 -0.00702 -0.00839 -1.16333 D48 1.97251 0.00003 -0.00145 0.01918 0.01775 1.99026 D49 2.96854 -0.00035 -0.00124 -0.00970 -0.01095 2.95759 D50 -0.18721 -0.00015 -0.00131 0.01649 0.01520 -0.17201 D51 0.88959 -0.00020 -0.00132 0.00084 -0.00051 0.88908 D52 -2.26616 0.00000 -0.00140 0.02703 0.02564 -2.24052 D53 2.94396 0.00016 0.00095 0.01513 0.01609 2.96005 D54 -1.35203 0.00020 0.00091 0.01897 0.01989 -1.33214 D55 -1.18599 0.00003 0.00084 0.02584 0.02667 -1.15932 D56 0.80121 0.00008 0.00079 0.02967 0.03046 0.83167 D57 0.87857 0.00003 0.00097 0.01561 0.01657 0.89514 D58 2.86577 0.00007 0.00092 0.01944 0.02036 2.88613 D59 3.12186 0.00005 -0.00019 0.03185 0.03162 -3.12970 D60 -0.00594 -0.00014 -0.00011 0.00626 0.00618 0.00024 Item Value Threshold Converged? Maximum Force 0.001284 0.002500 YES RMS Force 0.000298 0.001667 YES Maximum Displacement 0.383332 0.010000 NO RMS Displacement 0.112759 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.342870 0.000000 3 C 1.520272 2.364875 0.000000 4 O 1.215175 2.261923 2.425385 0.000000 5 C 2.384489 1.459056 3.727152 2.696420 0.000000 6 C 2.522145 3.680232 1.529352 2.833894 4.881140 7 C 3.279105 2.439171 4.527193 3.496871 1.523991 8 C 3.860823 4.880606 2.522485 4.288662 6.201762 9 C 4.629585 3.814728 5.983940 4.613788 2.536849 10 O 4.893687 5.990313 3.701084 5.122241 7.238684 11 O 4.309622 5.138195 2.847368 4.927648 6.536301 12 C 5.682722 4.963920 6.943645 5.625998 3.882031 13 N 5.340764 4.287247 6.628418 5.500937 2.987146 14 O 5.664707 5.244481 6.902702 5.407668 4.315937 15 O 6.697668 5.853029 7.886683 6.749981 4.803945 16 H 2.146205 2.481162 1.093578 3.216853 3.905834 17 H 2.134240 2.770185 1.097400 2.996866 4.117104 18 H 2.451836 2.084797 3.941978 2.269588 1.091917 19 H 3.166098 2.049333 4.346805 3.599863 1.089266 20 H 2.863163 3.951477 2.186745 3.043517 5.032192 21 H 2.676402 3.988274 2.158817 2.549858 4.997865 22 H 3.129199 2.704173 4.335848 3.150056 2.154169 23 H 3.678241 2.644176 4.659566 4.182621 2.151049 24 H 4.681740 4.093152 6.147309 4.398278 2.725841 25 H 5.686716 6.726560 4.383606 5.990313 8.032501 26 H 6.198122 5.212618 7.543239 6.233673 3.842073 27 H 5.773743 4.617526 6.929651 6.089271 3.514301 28 H 6.534528 6.114939 7.702736 6.297692 5.242288 6 7 8 9 10 6 C 0.000000 7 C 5.757238 0.000000 8 C 1.513236 6.973568 0.000000 9 C 7.129426 1.541913 8.419511 0.000000 10 O 2.375191 8.111829 1.354753 9.500967 0.000000 11 O 2.426435 7.136274 1.212832 8.646230 2.256119 12 C 8.091855 2.525855 9.291589 1.532033 10.422409 13 N 7.855469 2.466586 9.135947 1.462318 10.215407 14 O 7.890241 2.980491 9.063246 2.398209 10.146777 15 O 9.117973 3.450023 10.264052 2.439961 11.440194 16 H 2.185214 4.841555 2.868571 6.283287 3.987899 17 H 2.159627 4.571891 2.681337 6.092930 4.004984 18 H 4.808079 2.171745 6.247717 2.821375 7.145820 19 H 5.533904 2.170369 6.815342 2.791290 7.826218 20 H 1.094241 6.126261 2.141985 7.397763 2.502247 21 H 1.096557 5.725936 2.125391 7.022587 2.756762 22 H 5.438374 1.093744 6.618839 2.164210 7.748428 23 H 6.044899 1.098602 7.106721 2.169959 8.332458 24 H 7.112874 2.156260 8.493747 1.098683 9.470479 25 H 3.205565 8.842720 1.878113 10.273246 0.977133 26 H 8.707525 3.349336 10.032763 2.043643 11.072183 27 H 8.262911 2.787511 9.446814 2.033240 10.597078 28 H 8.694887 3.842323 9.803569 3.232688 10.906168 11 12 13 14 15 11 O 0.000000 12 C 9.404523 0.000000 13 N 9.350746 2.491060 0.000000 14 O 9.201000 1.361858 3.678939 0.000000 15 O 10.291492 1.209446 2.823462 2.259351 0.000000 16 H 3.056091 7.336885 6.702305 7.480524 8.192028 17 H 2.575716 6.847172 6.831980 6.732645 7.730861 18 H 6.760417 4.179527 3.419453 4.411996 5.224863 19 H 7.136971 4.241075 2.665887 4.944336 4.983987 20 H 3.213868 8.501325 8.009685 8.373746 9.547405 21 H 3.004057 7.880451 7.913916 7.507011 8.965838 22 H 6.774538 2.683555 3.403186 2.605398 3.734189 23 H 7.095107 2.816007 2.701148 3.449784 3.430598 24 H 8.861067 2.127355 2.084676 2.564031 3.140703 25 H 2.286575 11.142145 10.987357 10.856741 12.127423 26 H 10.297166 2.749489 1.018789 3.925254 2.900129 27 H 9.536677 2.597084 1.019597 3.910883 2.555983 28 H 9.872355 1.889951 4.368935 0.977092 2.299392 16 17 18 19 20 16 H 0.000000 17 H 1.753560 0.000000 18 H 4.276052 4.477752 0.000000 19 H 4.268234 4.814040 1.783406 0.000000 20 H 2.519666 3.079951 4.827713 5.555707 0.000000 21 H 3.077297 2.560847 4.768265 5.798967 1.747773 22 H 4.875456 4.243757 2.492942 3.067598 5.931698 23 H 4.823859 4.541898 3.068050 2.509557 6.500058 24 H 6.537143 6.379386 2.562090 3.066768 7.283787 25 H 4.591030 4.517907 8.009913 8.611582 3.434079 26 H 7.641062 7.782294 4.080014 3.501067 8.810208 27 H 6.933617 7.013456 4.157777 3.158408 8.498281 28 H 8.291159 7.440112 5.383881 5.841437 9.234947 21 22 23 24 25 21 H 0.000000 22 H 5.233093 0.000000 23 H 6.143592 1.770188 0.000000 24 H 6.901395 2.514103 3.064385 0.000000 25 H 3.588602 8.462093 8.983281 10.299215 0.000000 26 H 8.714491 4.177037 3.671009 2.316166 11.871508 27 H 8.381543 3.722364 2.614112 2.918293 11.313176 28 H 8.284741 3.449330 4.145305 3.462393 11.579443 26 27 28 26 H 0.000000 27 H 1.615578 0.000000 28 H 4.522561 4.451793 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182864 -0.392460 0.307959 2 8 0 0.245941 -0.996321 -0.440925 3 6 0 2.491756 -0.255510 -0.453141 4 8 0 1.002590 -0.001524 1.444322 5 6 0 -1.055583 -1.204834 0.184697 6 6 0 3.671876 -0.029403 0.492962 7 6 0 -2.030882 -0.134399 -0.290182 8 6 0 4.923232 0.384606 -0.250400 9 6 0 -3.446517 -0.361915 0.277012 10 8 0 6.033650 0.222216 0.508519 11 8 0 4.955561 0.832375 -1.377085 12 6 0 -4.355920 0.824767 -0.057501 13 7 0 -3.986613 -1.634690 -0.199133 14 8 0 -3.962961 1.959770 0.584379 15 8 0 -5.318945 0.783991 -0.788035 16 1 0 2.638871 -1.138670 -1.081074 17 1 0 2.401785 0.597883 -1.137182 18 1 0 -0.933144 -1.173413 1.269272 19 1 0 -1.382256 -2.198514 -0.119253 20 1 0 3.884658 -0.916158 1.097737 21 1 0 3.422447 0.765944 1.205454 22 1 0 -1.673588 0.852099 0.018750 23 1 0 -2.071758 -0.145993 -1.387962 24 1 0 -3.376225 -0.408550 1.372452 25 1 0 6.782510 0.538029 -0.033938 26 1 0 -4.839859 -1.856534 0.311443 27 1 0 -4.283607 -1.521823 -1.167964 28 1 0 -4.595194 2.659373 0.328358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6823621 0.1591653 0.1551158 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 972.1994310054 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809446322 A.U. after 15 cycles Convg = 0.6905D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006294344 RMS 0.001136682 Step number 62 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.97D-01 RLast= 2.50D-01 DXMaxT set to 1.25D-01 Eigenvalues --- -1.85734 -0.00196 0.00000 0.00032 0.00044 Eigenvalues --- 0.00210 0.00253 0.00566 0.00635 0.02584 Eigenvalues --- 0.03290 0.03593 0.03821 0.04034 0.04096 Eigenvalues --- 0.04463 0.04545 0.04841 0.05030 0.05125 Eigenvalues --- 0.05208 0.05318 0.05409 0.05630 0.05965 Eigenvalues --- 0.06349 0.08041 0.08947 0.09668 0.11107 Eigenvalues --- 0.11490 0.12641 0.12936 0.13925 0.14345 Eigenvalues --- 0.15770 0.16091 0.16488 0.17051 0.17488 Eigenvalues --- 0.18941 0.20789 0.21375 0.22368 0.22959 Eigenvalues --- 0.23636 0.24206 0.26260 0.26709 0.27832 Eigenvalues --- 0.28156 0.28965 0.30332 0.31463 0.33432 Eigenvalues --- 0.33860 0.34341 0.34402 0.34422 0.34532 Eigenvalues --- 0.34635 0.34774 0.35027 0.35273 0.36244 Eigenvalues --- 0.38266 0.39055 0.43401 0.44170 0.44511 Eigenvalues --- 0.52667 0.69973 0.74414 0.76927 0.90051 Eigenvalues --- 0.94357 0.94950 0.992961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 1.857341 Eigenvector: 1 R1 0.13259 R2 -0.11572 R3 -0.01063 R4 -0.16571 R5 -0.08943 R6 0.00584 R7 0.05449 R8 0.02353 R9 0.01252 R10 -0.03834 R11 -0.05159 R12 -0.02668 R13 0.03072 R14 0.08231 R15 -0.03227 R16 0.02346 R17 0.08305 R18 -0.04632 R19 0.04185 R20 -0.21485 R21 0.06701 R22 -0.15414 R23 0.02443 R24 -0.08389 R25 -0.04055 R26 0.00348 R27 -0.21074 A1 -0.17743 A2 0.13823 A3 0.03791 A4 0.28010 A5 0.14453 A6 -0.04398 A7 -0.09797 A8 0.12202 A9 -0.05300 A10 -0.09048 A11 0.03874 A12 0.05531 A13 -0.07277 A14 -0.02771 A15 -0.03548 A16 0.04255 A17 -0.01611 A18 -0.00987 A19 0.00240 A20 0.01356 A21 0.01129 A22 0.00045 A23 -0.03729 A24 0.01456 A25 -0.02044 A26 0.02161 A27 0.04274 A28 -0.02059 A29 0.01144 A30 0.00857 A31 -0.01865 A32 -0.06735 A33 -0.01072 A34 0.04198 A35 0.09238 A36 -0.00643 A37 -0.05033 A38 0.00910 A39 -0.22065 A40 0.25893 A41 -0.03739 A42 -0.10048 A43 -0.00866 A44 -0.00263 A45 -0.01671 D1 0.34243 D2 0.10171 D3 -0.26440 D4 -0.03994 D5 -0.22354 D6 -0.02322 D7 0.20124 D8 0.01764 D9 -0.04563 D10 -0.07053 D11 -0.10933 D12 0.10636 D13 0.10795 D14 0.11183 D15 -0.03058 D16 -0.02899 D17 -0.02512 D18 0.04079 D19 0.04238 D20 0.04625 D21 -0.06099 D22 -0.04837 D23 -0.07682 D24 0.01583 D25 0.02846 D26 0.00000 D27 0.02580 D28 0.03843 D29 0.00997 D30 0.02729 D31 -0.04062 D32 0.01312 D33 -0.05479 D34 0.02677 D35 -0.04115 D36 -0.02111 D37 0.04169 D38 -0.00032 D39 -0.02980 D40 0.03301 D41 -0.00901 D42 -0.04215 D43 0.02065 D44 -0.02136 D45 -0.02895 D46 0.03735 D47 -0.00423 D48 -0.08615 D49 -0.00700 D50 -0.08893 D51 0.00612 D52 -0.07580 D53 0.05887 D54 -0.00219 D55 0.03015 D56 -0.03091 D57 0.04428 D58 -0.01678 D59 -0.09413 D60 -0.01215 Eigenvalue 2 out of range, new value = 0.001957 Eigenvector: 1 R1 -0.03583 R2 0.01683 R3 0.00567 R4 0.05764 R5 -0.01498 R6 0.00142 R7 0.00257 R8 -0.01108 R9 -0.00386 R10 -0.00640 R11 0.00847 R12 -0.00549 R13 -0.00483 R14 -0.00310 R15 -0.00374 R16 0.00623 R17 0.00642 R18 0.00207 R19 -0.01611 R20 0.03160 R21 -0.00834 R22 0.00740 R23 0.04297 R24 -0.00746 R25 0.00711 R26 0.00539 R27 0.01016 A1 -0.01418 A2 0.03256 A3 -0.01863 A4 0.04691 A5 0.02159 A6 0.01591 A7 -0.01676 A8 -0.00149 A9 -0.00762 A10 -0.01402 A11 -0.05248 A12 -0.00380 A13 -0.03814 A14 0.07428 A15 -0.00818 A16 0.02273 A17 -0.01491 A18 -0.00338 A19 0.00073 A20 0.01073 A21 0.00604 A22 0.00211 A23 0.00972 A24 0.02577 A25 0.00306 A26 -0.00382 A27 -0.01440 A28 -0.02160 A29 0.00691 A30 -0.01526 A31 0.00812 A32 -0.03081 A33 -0.00271 A34 0.02022 A35 0.05698 A36 -0.01967 A37 -0.02535 A38 -0.00121 A39 -0.04289 A40 0.04494 A41 -0.00225 A42 0.02785 A43 0.05530 A44 -0.01762 A45 0.01347 D1 0.13495 D2 0.08884 D3 0.09240 D4 0.11681 D5 0.09952 D6 0.13847 D7 0.16288 D8 0.14559 D9 0.37831 D10 0.32192 D11 0.31776 D12 -0.07779 D13 -0.07823 D14 -0.07926 D15 -0.11312 D16 -0.11356 D17 -0.11459 D18 -0.09004 D19 -0.09047 D20 -0.09150 D21 -0.18915 D22 -0.17003 D23 -0.17942 D24 -0.18082 D25 -0.16169 D26 -0.17108 D27 -0.10484 D28 -0.08572 D29 -0.09511 D30 0.02945 D31 0.04077 D32 0.02242 D33 0.03374 D34 0.03374 D35 0.04506 D36 0.09255 D37 0.14179 D38 0.12163 D39 0.05639 D40 0.10563 D41 0.08546 D42 0.09300 D43 0.14224 D44 0.12207 D45 0.04675 D46 0.03542 D47 -0.10739 D48 -0.08861 D49 -0.12227 D50 -0.10349 D51 -0.11115 D52 -0.09237 D53 0.01988 D54 0.04368 D55 0.01910 D56 0.04290 D57 0.01212 D58 0.03592 D59 0.02793 D60 0.01008 Cosine: 0.629 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10530 -0.10530 Cosine: 0.999 > 0.970 Length: 1.038 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.189 Iteration 1 RMS(Cart)= 0.05003563 RMS(Int)= 0.00101459 Iteration 2 RMS(Cart)= 0.00144513 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000948 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53766 0.00629 -0.00030 0.00775 0.00746 2.54511 R2 2.87290 -0.00175 0.00012 -0.00315 -0.00303 2.86987 R3 2.29635 -0.00083 0.00006 -0.00126 -0.00119 2.29516 R4 2.75722 -0.00516 0.00039 -0.01185 -0.01146 2.74576 R5 2.89006 -0.00092 0.00005 0.00172 0.00178 2.89183 R6 2.06656 0.00036 -0.00002 -0.00020 -0.00022 2.06634 R7 2.07379 -0.00039 0.00001 -0.00036 -0.00035 2.07344 R8 2.87993 0.00032 -0.00006 0.00218 0.00212 2.88205 R9 2.06342 -0.00013 -0.00000 0.00047 0.00047 2.06390 R10 2.05841 0.00047 -0.00005 0.00121 0.00117 2.05958 R11 2.85960 -0.00047 0.00005 -0.00164 -0.00159 2.85801 R12 2.06782 0.00026 -0.00000 0.00077 0.00077 2.06859 R13 2.07219 0.00028 -0.00002 0.00074 0.00072 2.07291 R14 2.91379 0.00056 -0.00011 0.00132 0.00121 2.91501 R15 2.06688 0.00069 -0.00002 0.00052 0.00050 2.06737 R16 2.07606 -0.00041 0.00001 -0.00100 -0.00098 2.07507 R17 2.56011 -0.00018 -0.00004 -0.00038 -0.00043 2.55969 R18 2.29192 -0.00132 0.00002 -0.00050 -0.00047 2.29145 R19 2.89512 -0.00022 0.00001 0.00205 0.00206 2.89719 R20 2.76338 -0.00160 0.00012 -0.00473 -0.00461 2.75877 R21 2.07621 -0.00063 0.00001 0.00110 0.00111 2.07732 R22 1.84651 -0.00104 0.00005 -0.00143 -0.00138 1.84513 R23 2.57354 -0.00498 0.00021 -0.00793 -0.00772 2.56582 R24 2.28552 0.00155 -0.00005 0.00166 0.00161 2.28713 R25 1.92523 0.00008 0.00000 -0.00101 -0.00101 1.92423 R26 1.92676 0.00062 -0.00003 -0.00036 -0.00039 1.92637 R27 1.84644 -0.00101 0.00004 -0.00177 -0.00173 1.84471 A1 1.94122 -0.00255 0.00024 -0.00003 0.00020 1.94142 A2 2.16840 0.00261 -0.00016 -0.00337 -0.00353 2.16487 A3 2.17355 -0.00006 -0.00008 0.00343 0.00334 2.17689 A4 2.03478 0.00477 -0.00045 -0.00365 -0.00410 2.03068 A5 1.94762 0.00035 -0.00007 -0.00287 -0.00294 1.94467 A6 1.90767 -0.00012 0.00005 -0.00215 -0.00210 1.90556 A7 1.88759 -0.00002 -0.00004 0.00218 0.00214 1.88974 A8 1.95068 0.00016 0.00002 0.00030 0.00031 1.95099 A9 1.91124 -0.00001 -0.00004 0.00123 0.00119 1.91243 A10 1.85577 -0.00041 0.00009 0.00161 0.00170 1.85747 A11 1.91440 0.00041 0.00010 0.00749 0.00758 1.92198 A12 1.89839 -0.00007 -0.00008 0.00191 0.00186 1.90025 A13 1.85276 -0.00084 -0.00010 0.00553 0.00540 1.85816 A14 1.94020 -0.00009 -0.00005 -0.01057 -0.01063 1.92956 A15 1.94108 0.00011 0.00016 -0.00063 -0.00052 1.94056 A16 1.91457 0.00045 -0.00003 -0.00286 -0.00293 1.91164 A17 1.95483 0.00018 -0.00001 0.00165 0.00164 1.95647 A18 1.95212 0.00003 -0.00003 0.00066 0.00063 1.95275 A19 1.91099 0.00020 -0.00005 0.00038 0.00033 1.91132 A20 1.90966 -0.00015 0.00001 -0.00159 -0.00158 1.90807 A21 1.88478 -0.00009 0.00005 -0.00098 -0.00093 1.88384 A22 1.84720 -0.00020 0.00004 -0.00029 -0.00025 1.84695 A23 1.94904 -0.00102 0.00008 -0.00204 -0.00197 1.94707 A24 1.91394 -0.00004 -0.00004 -0.00408 -0.00411 1.90982 A25 1.90474 0.00061 -0.00003 0.00042 0.00039 1.90513 A26 1.90615 0.00081 -0.00011 0.00140 0.00128 1.90743 A27 1.90907 -0.00008 0.00004 0.00152 0.00156 1.91063 A28 1.87960 -0.00028 0.00005 0.00298 0.00303 1.88262 A29 1.94961 -0.00037 0.00004 -0.00107 -0.00103 1.94857 A30 2.18879 0.00223 -0.00014 0.00314 0.00300 2.19179 A31 2.14457 -0.00186 0.00010 -0.00205 -0.00195 2.14262 A32 1.92876 -0.00102 0.00022 0.00226 0.00248 1.93124 A33 1.92596 0.00062 -0.00007 0.00092 0.00085 1.92682 A34 1.89050 -0.00004 0.00008 -0.00329 -0.00322 1.88728 A35 1.96475 0.00042 -0.00004 -0.00837 -0.00840 1.95636 A36 1.86352 0.00020 -0.00009 0.00403 0.00395 1.86747 A37 1.88739 -0.00018 -0.00010 0.00472 0.00462 1.89201 A38 1.85296 -0.00029 0.00004 -0.00012 -0.00007 1.85288 A39 1.95127 0.00094 -0.00010 0.00715 0.00703 1.95831 A40 2.18759 -0.00117 0.00010 -0.00747 -0.00738 2.18021 A41 2.14426 0.00024 0.00000 0.00041 0.00040 2.14466 A42 1.91312 -0.00052 0.00009 -0.00496 -0.00489 1.90823 A43 1.89719 -0.00092 0.00009 -0.00822 -0.00815 1.88905 A44 1.83005 0.00050 -0.00002 0.00272 0.00266 1.83271 A45 1.86140 -0.00086 0.00006 -0.00257 -0.00251 1.85889 D1 3.12725 0.00095 -0.00032 -0.01660 -0.01691 3.11034 D2 -0.02008 0.00009 -0.00026 -0.01102 -0.01130 -0.03138 D3 -2.79985 -0.00055 -0.00033 -0.00059 -0.00091 -2.80077 D4 -0.63330 -0.00019 -0.00032 -0.00373 -0.00404 -0.63734 D5 1.38010 -0.00075 -0.00021 -0.00177 -0.00198 1.37812 D6 0.34749 0.00030 -0.00038 -0.00615 -0.00654 0.34095 D7 2.51404 0.00066 -0.00037 -0.00929 -0.00966 2.50438 D8 -1.75575 0.00010 -0.00026 -0.00733 -0.00760 -1.76335 D9 1.75433 -0.00071 -0.00241 -0.06008 -0.06251 1.69182 D10 -0.37106 -0.00081 -0.00236 -0.05294 -0.05531 -0.42637 D11 -2.43008 -0.00085 -0.00223 -0.05354 -0.05575 -2.48583 D12 -2.94014 0.00003 0.00018 -0.00161 -0.00143 -2.94157 D13 1.19193 0.00007 0.00020 -0.00125 -0.00104 1.19088 D14 -0.84991 0.00017 0.00021 -0.00153 -0.00132 -0.85123 D15 1.20090 -0.00018 0.00016 0.00305 0.00321 1.20411 D16 -0.95022 -0.00015 0.00018 0.00342 0.00360 -0.94662 D17 -2.99206 -0.00005 0.00018 0.00313 0.00332 -2.98874 D18 -0.85080 0.00023 0.00007 0.00010 0.00016 -0.85064 D19 -3.00192 0.00026 0.00009 0.00046 0.00055 -3.00137 D20 1.23943 0.00036 0.00009 0.00018 0.00027 1.23970 D21 3.08097 -0.00055 0.00056 0.01402 0.01459 3.09557 D22 -1.08687 -0.00022 0.00045 0.01167 0.01214 -1.07473 D23 0.96819 -0.00021 0.00048 0.01315 0.01364 0.98183 D24 -1.10205 -0.00043 0.00050 0.01456 0.01503 -1.08701 D25 1.01330 -0.00010 0.00039 0.01221 0.01258 1.02588 D26 3.06835 -0.00009 0.00041 0.01369 0.01408 3.08243 D27 1.03681 0.00017 0.00053 0.00297 0.00350 1.04031 D28 -3.13104 0.00050 0.00042 0.00061 0.00105 -3.12999 D29 -1.07598 0.00051 0.00045 0.00209 0.00255 -1.07343 D30 -2.84078 0.00001 -0.00038 -0.00274 -0.00312 -2.84390 D31 0.32294 0.00002 -0.00044 -0.00393 -0.00438 0.31857 D32 -0.66590 0.00007 -0.00043 -0.00188 -0.00231 -0.66820 D33 2.49783 0.00008 -0.00049 -0.00308 -0.00357 2.49426 D34 1.33689 -0.00029 -0.00035 -0.00358 -0.00392 1.33297 D35 -1.78257 -0.00028 -0.00041 -0.00478 -0.00518 -1.78775 D36 3.00741 -0.00013 -0.00042 -0.00995 -0.01037 2.99704 D37 -1.09133 0.00011 -0.00036 -0.01842 -0.01878 -1.11011 D38 0.97167 0.00022 -0.00048 -0.01415 -0.01463 0.95704 D39 0.88756 0.00002 -0.00035 -0.00444 -0.00479 0.88276 D40 3.07199 0.00027 -0.00029 -0.01291 -0.01320 3.05879 D41 -1.14819 0.00038 -0.00041 -0.00864 -0.00905 -1.15723 D42 -1.16550 -0.00007 -0.00038 -0.00972 -0.01010 -1.17561 D43 1.01893 0.00017 -0.00032 -0.01819 -0.01851 1.00042 D44 3.08194 0.00029 -0.00044 -0.01392 -0.01436 3.06758 D45 -3.11020 0.00012 -0.00014 -0.00648 -0.00662 -3.11683 D46 0.00991 0.00017 -0.00009 -0.00524 -0.00533 0.00458 D47 -1.16333 0.00064 -0.00017 0.00809 0.00791 -1.15541 D48 1.99026 -0.00020 0.00035 0.00008 0.00044 1.99070 D49 2.95759 0.00030 -0.00022 0.01128 0.01106 2.96865 D50 -0.17201 -0.00054 0.00030 0.00328 0.00358 -0.16843 D51 0.88908 0.00015 -0.00001 0.00770 0.00769 0.89677 D52 -2.24052 -0.00068 0.00051 -0.00030 0.00022 -2.24030 D53 2.96005 0.00043 0.00032 -0.00809 -0.00778 2.95226 D54 -1.33214 0.00026 0.00040 -0.01195 -0.01155 -1.34370 D55 -1.15932 -0.00014 0.00053 -0.01053 -0.01000 -1.16932 D56 0.83167 -0.00032 0.00061 -0.01439 -0.01377 0.81790 D57 0.89514 0.00024 0.00033 -0.00746 -0.00714 0.88800 D58 2.88613 0.00006 0.00041 -0.01132 -0.01091 2.87522 D59 -3.12970 -0.00083 0.00063 -0.00973 -0.00912 -3.13882 D60 0.00024 -0.00003 0.00012 -0.00202 -0.00188 -0.00164 Item Value Threshold Converged? Maximum Force 0.006294 0.002500 NO RMS Force 0.001137 0.001667 YES Maximum Displacement 0.166176 0.010000 NO RMS Displacement 0.050593 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.346816 0.000000 3 C 1.518671 2.366839 0.000000 4 O 1.214545 2.262799 2.425480 0.000000 5 C 2.379543 1.452992 3.720766 2.688094 0.000000 6 C 2.519076 3.682064 1.530292 2.831146 4.870983 7 C 3.249212 2.441678 4.517175 3.430304 1.525113 8 C 3.858585 4.883708 2.523964 4.286764 6.194452 9 C 4.599391 3.814093 5.970307 4.545608 2.536612 10 O 4.889211 5.991909 3.702010 5.115952 7.226571 11 O 4.312262 5.145721 2.851532 4.932015 6.537559 12 C 5.642151 4.969162 6.929265 5.528507 3.884118 13 N 5.335905 4.296475 6.633408 5.472504 2.996686 14 O 5.611911 5.246072 6.876525 5.289591 4.318304 15 O 6.661582 5.860901 7.879499 6.656888 4.804664 16 H 2.143176 2.480994 1.093462 3.213117 3.895064 17 H 2.134299 2.772283 1.097216 3.000992 4.117593 18 H 2.456247 2.081063 3.936991 2.283276 1.092167 19 H 3.180664 2.048585 4.353443 3.619263 1.089884 20 H 2.860122 3.953234 2.188335 3.037625 5.017154 21 H 2.673933 3.990237 2.160167 2.549090 4.989788 22 H 3.075831 2.700404 4.309704 3.043469 2.152346 23 H 3.657125 2.656048 4.663679 4.123338 2.151936 24 H 4.641917 4.078142 6.117591 4.327206 2.715680 25 H 5.682626 6.728069 4.383952 5.985634 8.021824 26 H 6.184759 5.213719 7.539036 6.196373 3.843484 27 H 5.775958 4.642063 6.949324 6.057689 3.533140 28 H 6.478677 6.115879 7.675809 6.173744 5.242396 6 7 8 9 10 6 C 0.000000 7 C 5.725965 0.000000 8 C 1.512394 6.956807 0.000000 9 C 7.090889 1.542554 8.395834 0.000000 10 O 2.373466 8.082652 1.354527 9.460967 0.000000 11 O 2.427298 7.142289 1.212582 8.648697 2.254510 12 C 8.038909 2.529447 9.260896 1.533124 10.367828 13 N 7.849848 2.465873 9.138043 1.459877 10.211664 14 O 7.814479 2.984741 9.013022 2.401510 10.064145 15 O 9.074281 3.450917 10.243476 2.437099 11.398143 16 H 2.186180 4.849814 2.872187 6.284977 3.991753 17 H 2.161186 4.575030 2.684544 6.096115 4.007427 18 H 4.796648 2.165295 6.238798 2.804796 7.126740 19 H 5.548012 2.171456 6.825807 2.791935 7.839671 20 H 1.094649 6.088735 2.140395 7.348325 2.499520 21 H 1.096935 5.677255 2.124244 6.967435 2.752611 22 H 5.378312 1.094007 6.580158 2.165914 7.689543 23 H 6.030845 1.098082 7.107801 2.171283 8.325981 24 H 7.055959 2.154846 8.450797 1.099272 9.406266 25 H 3.203450 8.821834 1.877340 10.242650 0.976403 26 H 8.689780 3.345577 10.023561 2.037734 11.054038 27 H 8.270537 2.786330 9.464740 2.025269 10.611777 28 H 8.614906 3.843153 9.750945 3.232918 10.818864 11 12 13 14 15 11 O 0.000000 12 C 9.411738 0.000000 13 N 9.365156 2.482976 0.000000 14 O 9.198306 1.357774 3.673632 0.000000 15 O 10.307525 1.210295 2.804982 2.256680 0.000000 16 H 3.061786 7.350691 6.722315 7.480641 8.219420 17 H 2.583189 6.855334 6.836632 6.741041 7.740095 18 H 6.764072 4.162643 3.417370 4.398918 5.206986 19 H 7.144962 4.245595 2.678993 4.948170 4.986396 20 H 3.212806 8.435032 8.005758 8.276130 9.495340 21 H 3.006098 7.797115 7.893592 7.399056 8.886882 22 H 6.770381 2.686856 3.402380 2.611173 3.736690 23 H 7.115192 2.825836 2.694109 3.457393 3.437635 24 H 8.847549 2.131722 2.086379 2.577045 3.142195 25 H 2.284004 11.102266 10.987521 10.792381 12.100195 26 H 10.303503 2.740120 1.018256 3.918219 2.882948 27 H 9.566167 2.573440 1.019390 3.885991 2.518153 28 H 9.870810 1.884050 4.357438 0.976179 2.293587 16 17 18 19 20 16 H 0.000000 17 H 1.754433 0.000000 18 H 4.251258 4.492377 0.000000 19 H 4.269400 4.813004 1.782274 0.000000 20 H 2.520316 3.081771 4.797507 5.575686 0.000000 21 H 3.078386 2.563129 4.771615 5.815408 1.748234 22 H 4.870184 4.245694 2.486035 3.066799 5.857720 23 H 4.860163 4.546125 3.063905 2.509595 6.489672 24 H 6.509751 6.377343 2.532860 3.055533 7.204941 25 H 4.593355 4.521004 7.993470 8.621795 3.429452 26 H 7.649045 7.782741 4.066195 3.505536 8.789794 27 H 6.983469 7.023808 4.162436 3.189253 8.515817 28 H 8.295406 7.447654 5.369660 5.842573 9.133676 21 22 23 24 25 21 H 0.000000 22 H 5.150845 0.000000 23 H 6.102778 1.771934 0.000000 24 H 6.838679 2.517003 3.063652 0.000000 25 H 3.586199 8.416349 8.984411 10.245026 0.000000 26 H 8.683780 4.173363 3.665201 2.311577 11.858267 27 H 8.362502 3.715177 2.609578 2.914342 11.332492 28 H 8.167353 3.452815 4.148929 3.474602 11.512056 26 27 28 26 H 0.000000 27 H 1.616645 0.000000 28 H 4.511378 4.416968 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167658 -0.365249 -0.302508 2 8 0 -0.248756 -1.072672 0.382391 3 6 0 -2.492158 -0.320438 0.439147 4 8 0 -0.956578 0.165500 -1.374361 5 6 0 1.052051 -1.220890 -0.247782 6 6 0 -3.646077 0.040454 -0.498948 7 6 0 2.020401 -0.175363 0.295488 8 6 0 -4.915586 0.361138 0.257916 9 6 0 3.431684 -0.344193 -0.303887 10 8 0 -6.003176 0.314327 -0.548124 11 8 0 -4.982111 0.650320 1.433630 12 6 0 4.331876 0.831684 0.092897 13 7 0 4.001488 -1.629211 0.090185 14 8 0 3.917911 2.002674 -0.455705 15 8 0 5.305852 0.748481 0.806524 16 1 0 -2.658239 -1.280145 0.936176 17 1 0 -2.415914 0.431697 1.234360 18 1 0 0.935823 -1.111229 -1.328196 19 1 0 1.393083 -2.230362 -0.018632 20 1 0 -3.847313 -0.755344 -1.223148 21 1 0 -3.374196 0.922511 -1.091672 22 1 0 1.645225 0.825035 0.060329 23 1 0 2.073568 -0.266916 1.388454 24 1 0 3.342626 -0.325346 -1.399384 25 1 0 -6.766622 0.554181 0.011325 26 1 0 4.845535 -1.804153 -0.451871 27 1 0 4.318801 -1.554681 1.056060 28 1 0 4.544871 2.687320 -0.153868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6851367 0.1602032 0.1559023 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 973.6000268245 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809600102 A.U. after 15 cycles Convg = 0.6933D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005283168 RMS 0.000929939 Step number 63 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.99D-01 RLast= 1.25D-01 DXMaxT set to 1.25D-01 Eigenvalues --- -1.60659 0.00000 0.00033 0.00041 0.00142 Eigenvalues --- 0.00234 0.00422 0.00609 0.00780 0.03272 Eigenvalues --- 0.03447 0.03815 0.03965 0.04052 0.04487 Eigenvalues --- 0.04520 0.04794 0.05038 0.05142 0.05197 Eigenvalues --- 0.05370 0.05440 0.05555 0.05874 0.06073 Eigenvalues --- 0.06426 0.08130 0.08962 0.09687 0.11621 Eigenvalues --- 0.11696 0.12719 0.13223 0.13964 0.15110 Eigenvalues --- 0.15912 0.16223 0.16513 0.17233 0.18309 Eigenvalues --- 0.19225 0.20870 0.21572 0.22429 0.23033 Eigenvalues --- 0.23942 0.24431 0.26269 0.26796 0.28002 Eigenvalues --- 0.28228 0.29155 0.30709 0.32691 0.33918 Eigenvalues --- 0.34233 0.34344 0.34420 0.34474 0.34535 Eigenvalues --- 0.34672 0.35266 0.35629 0.36050 0.37427 Eigenvalues --- 0.38411 0.40494 0.43976 0.44390 0.46795 Eigenvalues --- 0.52688 0.72571 0.75354 0.77261 0.90139 Eigenvalues --- 0.94391 0.95071 0.996161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 1.606586 Eigenvector: 1 R1 0.11005 R2 -0.11390 R3 -0.01124 R4 -0.15674 R5 -0.08637 R6 0.00363 R7 0.05698 R8 0.02201 R9 0.01549 R10 -0.04109 R11 -0.05146 R12 -0.02523 R13 0.03108 R14 0.08254 R15 -0.03349 R16 0.02343 R17 0.08052 R18 -0.04560 R19 0.04475 R20 -0.21989 R21 0.06986 R22 -0.15342 R23 0.03182 R24 -0.08874 R25 -0.04228 R26 -0.00034 R27 -0.21163 A1 -0.15946 A2 0.11471 A3 0.04472 A4 0.24018 A5 0.14413 A6 -0.04113 A7 -0.10126 A8 0.12950 A9 -0.05547 A10 -0.09422 A11 0.04349 A12 0.05562 A13 -0.07201 A14 -0.03439 A15 -0.03323 A16 0.04185 A17 -0.01393 A18 -0.01112 A19 0.00049 A20 0.01298 A21 0.01177 A22 0.00154 A23 -0.02835 A24 0.01307 A25 -0.02594 A26 0.01570 A27 0.04461 A28 -0.01889 A29 0.01358 A30 0.00212 A31 -0.01433 A32 -0.06186 A33 -0.01039 A34 0.04243 A35 0.08605 A36 -0.00588 A37 -0.05107 A38 0.01121 A39 -0.22207 A40 0.26006 A41 -0.03767 A42 -0.10212 A43 -0.01373 A44 -0.00211 A45 -0.01469 D1 0.35994 D2 0.10864 D3 -0.27739 D4 -0.04306 D5 -0.23150 D6 -0.02402 D7 0.21030 D8 0.02186 D9 -0.04786 D10 -0.06799 D11 -0.10675 D12 0.11192 D13 0.11361 D14 0.11810 D15 -0.03223 D16 -0.03054 D17 -0.02605 D18 0.04066 D19 0.04234 D20 0.04684 D21 -0.05823 D22 -0.04811 D23 -0.07847 D24 0.01721 D25 0.02733 D26 -0.00303 D27 0.02401 D28 0.03412 D29 0.00377 D30 0.02822 D31 -0.04462 D32 0.01357 D33 -0.05926 D34 0.02839 D35 -0.04445 D36 -0.01798 D37 0.04103 D38 -0.00134 D39 -0.02659 D40 0.03242 D41 -0.00995 D42 -0.03896 D43 0.02005 D44 -0.02231 D45 -0.03219 D46 0.03848 D47 -0.01221 D48 -0.08991 D49 -0.01527 D50 -0.09297 D51 0.00167 D52 -0.07603 D53 0.05997 D54 -0.00242 D55 0.03400 D56 -0.02839 D57 0.04520 D58 -0.01719 D59 -0.09209 D60 -0.01532 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.99536 0.00464 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.246 Iteration 1 RMS(Cart)= 0.03245573 RMS(Int)= 0.00045826 Iteration 2 RMS(Cart)= 0.00065000 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54511 0.00389 -0.00001 0.00013 0.00012 2.54523 R2 2.86987 -0.00106 0.00000 0.00029 0.00029 2.87017 R3 2.29516 -0.00043 0.00000 0.00013 0.00013 2.29529 R4 2.74576 -0.00295 0.00001 -0.00063 -0.00062 2.74514 R5 2.89183 -0.00141 -0.00000 -0.00008 -0.00008 2.89175 R6 2.06634 0.00041 0.00000 -0.00017 -0.00017 2.06618 R7 2.07344 -0.00028 0.00000 0.00011 0.00011 2.07355 R8 2.88205 0.00028 -0.00000 0.00030 0.00030 2.88235 R9 2.06390 0.00005 -0.00000 -0.00003 -0.00003 2.06387 R10 2.05958 0.00011 -0.00000 -0.00035 -0.00035 2.05923 R11 2.85801 -0.00010 0.00000 0.00005 0.00005 2.85806 R12 2.06859 -0.00004 -0.00000 -0.00018 -0.00018 2.06841 R13 2.07291 0.00005 -0.00000 -0.00008 -0.00008 2.07282 R14 2.91501 0.00008 -0.00000 0.00008 0.00008 2.91508 R15 2.06737 0.00044 -0.00000 -0.00033 -0.00033 2.06705 R16 2.07507 -0.00013 0.00000 0.00003 0.00004 2.07511 R17 2.55969 0.00025 0.00000 0.00009 0.00009 2.55978 R18 2.29145 -0.00085 0.00000 -0.00002 -0.00002 2.29143 R19 2.89719 -0.00033 -0.00000 -0.00005 -0.00006 2.89713 R20 2.75877 0.00062 0.00001 0.00099 0.00100 2.75977 R21 2.07732 -0.00095 -0.00000 -0.00011 -0.00011 2.07721 R22 1.84513 -0.00039 0.00000 -0.00003 -0.00003 1.84511 R23 2.56582 -0.00260 0.00001 0.00011 0.00012 2.56594 R24 2.28713 0.00121 -0.00000 0.00011 0.00011 2.28724 R25 1.92423 0.00053 0.00000 0.00010 0.00010 1.92433 R26 1.92637 0.00078 0.00000 0.00026 0.00026 1.92662 R27 1.84471 -0.00002 0.00000 -0.00005 -0.00005 1.84466 A1 1.94142 -0.00266 -0.00000 -0.00014 -0.00014 1.94128 A2 2.16487 0.00285 0.00000 0.00012 0.00012 2.16500 A3 2.17689 -0.00019 -0.00000 0.00003 0.00002 2.17691 A4 2.03068 0.00528 0.00000 -0.00061 -0.00061 2.03007 A5 1.94467 0.00083 0.00000 -0.00038 -0.00038 1.94429 A6 1.90556 -0.00015 0.00000 0.00042 0.00043 1.90599 A7 1.88974 -0.00019 -0.00000 -0.00045 -0.00045 1.88928 A8 1.95099 -0.00001 -0.00000 0.00006 0.00006 1.95105 A9 1.91243 -0.00013 -0.00000 -0.00052 -0.00052 1.91191 A10 1.85747 -0.00041 -0.00000 0.00090 0.00090 1.85837 A11 1.92198 0.00025 -0.00001 0.00248 0.00247 1.92445 A12 1.90025 -0.00010 -0.00000 0.00054 0.00054 1.90079 A13 1.85816 -0.00128 -0.00001 -0.00275 -0.00276 1.85541 A14 1.92956 0.00049 0.00001 -0.00091 -0.00090 1.92866 A15 1.94056 0.00019 0.00000 -0.00044 -0.00044 1.94012 A16 1.91164 0.00038 0.00000 0.00106 0.00106 1.91270 A17 1.95647 -0.00013 -0.00000 -0.00092 -0.00092 1.95554 A18 1.95275 -0.00000 -0.00000 0.00047 0.00047 1.95322 A19 1.91132 0.00026 -0.00000 -0.00040 -0.00040 1.91092 A20 1.90807 0.00006 0.00000 0.00059 0.00059 1.90867 A21 1.88384 0.00006 0.00000 -0.00029 -0.00029 1.88356 A22 1.84695 -0.00024 0.00000 0.00060 0.00060 1.84756 A23 1.94707 -0.00097 0.00000 0.00011 0.00011 1.94718 A24 1.90982 0.00018 0.00000 -0.00096 -0.00095 1.90887 A25 1.90513 0.00064 -0.00000 0.00057 0.00057 1.90570 A26 1.90743 0.00069 -0.00000 -0.00012 -0.00012 1.90732 A27 1.91063 -0.00020 -0.00000 -0.00039 -0.00039 1.91024 A28 1.88262 -0.00033 -0.00000 0.00081 0.00081 1.88343 A29 1.94857 -0.00024 0.00000 0.00047 0.00047 1.94905 A30 2.19179 0.00150 -0.00000 -0.00031 -0.00031 2.19148 A31 2.14262 -0.00127 0.00000 -0.00017 -0.00017 2.14245 A32 1.93124 -0.00184 -0.00000 -0.00090 -0.00091 1.93033 A33 1.92682 0.00028 -0.00000 0.00061 0.00061 1.92743 A34 1.88728 0.00045 0.00000 -0.00008 -0.00008 1.88720 A35 1.95636 0.00178 0.00001 0.00022 0.00023 1.95658 A36 1.86747 -0.00007 -0.00000 -0.00018 -0.00018 1.86729 A37 1.89201 -0.00063 -0.00001 0.00032 0.00032 1.89233 A38 1.85288 -0.00026 0.00000 0.00009 0.00009 1.85297 A39 1.95831 0.00010 -0.00001 -0.00026 -0.00027 1.95804 A40 2.18021 -0.00012 0.00001 0.00014 0.00015 2.18036 A41 2.14466 0.00003 -0.00000 0.00013 0.00013 2.14479 A42 1.90823 0.00039 0.00001 -0.00017 -0.00017 1.90806 A43 1.88905 0.00037 0.00001 0.00067 0.00068 1.88973 A44 1.83271 -0.00033 -0.00000 -0.00038 -0.00038 1.83233 A45 1.85889 -0.00017 0.00000 -0.00015 -0.00014 1.85874 D1 3.11034 0.00136 0.00002 -0.00225 -0.00223 3.10811 D2 -0.03138 0.00026 0.00001 -0.00263 -0.00262 -0.03400 D3 -2.80077 -0.00070 0.00000 0.01630 0.01630 -2.78446 D4 -0.63734 -0.00026 0.00000 0.01642 0.01642 -0.62091 D5 1.37812 -0.00093 0.00000 0.01747 0.01747 1.39559 D6 0.34095 0.00041 0.00001 0.01669 0.01670 0.35765 D7 2.50438 0.00085 0.00001 0.01681 0.01682 2.52120 D8 -1.76335 0.00018 0.00001 0.01786 0.01787 -1.74548 D9 1.69182 -0.00041 0.00007 -0.06079 -0.06072 1.63110 D10 -0.42637 -0.00112 0.00006 -0.06156 -0.06149 -0.48787 D11 -2.48583 -0.00082 0.00006 -0.06158 -0.06152 -2.54735 D12 -2.94157 0.00009 0.00000 -0.01200 -0.01200 -2.95356 D13 1.19088 0.00011 0.00000 -0.01244 -0.01243 1.17845 D14 -0.85123 0.00025 0.00000 -0.01321 -0.01321 -0.86444 D15 1.20411 -0.00030 -0.00000 -0.01231 -0.01232 1.19180 D16 -0.94662 -0.00028 -0.00000 -0.01275 -0.01276 -0.95938 D17 -2.98874 -0.00015 -0.00000 -0.01353 -0.01353 -3.00227 D18 -0.85064 0.00030 -0.00000 -0.01314 -0.01314 -0.86378 D19 -3.00137 0.00032 -0.00000 -0.01358 -0.01358 -3.01495 D20 1.23970 0.00046 -0.00000 -0.01436 -0.01436 1.22534 D21 3.09557 -0.00090 -0.00002 -0.00563 -0.00565 3.08992 D22 -1.07473 -0.00053 -0.00001 -0.00635 -0.00637 -1.08110 D23 0.98183 -0.00045 -0.00002 -0.00560 -0.00561 0.97621 D24 -1.08701 -0.00054 -0.00002 -0.00393 -0.00395 -1.09096 D25 1.02588 -0.00018 -0.00001 -0.00465 -0.00467 1.02121 D26 3.08243 -0.00009 -0.00002 -0.00390 -0.00392 3.07852 D27 1.04031 0.00042 -0.00000 -0.00352 -0.00353 1.03678 D28 -3.12999 0.00078 -0.00000 -0.00424 -0.00424 -3.13423 D29 -1.07343 0.00087 -0.00000 -0.00349 -0.00349 -1.07692 D30 -2.84390 0.00000 0.00000 0.00628 0.00629 -2.83761 D31 0.31857 0.00007 0.00001 0.00693 0.00693 0.32550 D32 -0.66820 -0.00005 0.00000 0.00667 0.00667 -0.66153 D33 2.49426 0.00002 0.00000 0.00731 0.00732 2.50158 D34 1.33297 -0.00027 0.00000 0.00754 0.00754 1.34051 D35 -1.78775 -0.00021 0.00001 0.00818 0.00818 -1.77957 D36 2.99704 -0.00046 0.00001 0.00013 0.00014 2.99718 D37 -1.11011 0.00071 0.00002 0.00020 0.00022 -1.10989 D38 0.95704 0.00039 0.00002 0.00089 0.00091 0.95795 D39 0.88276 -0.00053 0.00001 0.00134 0.00135 0.88411 D40 3.05879 0.00065 0.00002 0.00141 0.00143 3.06022 D41 -1.15723 0.00032 0.00001 0.00210 0.00211 -1.15512 D42 -1.17561 -0.00042 0.00001 0.00065 0.00067 -1.17494 D43 1.00042 0.00075 0.00002 0.00073 0.00075 1.00117 D44 3.06758 0.00043 0.00002 0.00142 0.00143 3.06902 D45 -3.11683 0.00030 0.00001 0.00010 0.00011 -3.11672 D46 0.00458 0.00027 0.00001 -0.00052 -0.00051 0.00406 D47 -1.15541 0.00044 -0.00001 0.00476 0.00475 -1.15067 D48 1.99070 -0.00009 -0.00000 0.00229 0.00229 1.99298 D49 2.96865 0.00015 -0.00001 0.00447 0.00446 2.97311 D50 -0.16843 -0.00038 -0.00000 0.00200 0.00200 -0.16643 D51 0.89677 -0.00005 -0.00001 0.00407 0.00406 0.90083 D52 -2.24030 -0.00058 -0.00000 0.00160 0.00160 -2.23870 D53 2.95226 0.00051 0.00001 -0.00855 -0.00854 2.94372 D54 -1.34370 0.00051 0.00001 -0.00873 -0.00872 -1.35241 D55 -1.16932 -0.00039 0.00001 -0.00911 -0.00910 -1.17843 D56 0.81790 -0.00039 0.00002 -0.00930 -0.00928 0.80862 D57 0.88800 0.00017 0.00001 -0.00900 -0.00899 0.87901 D58 2.87522 0.00018 0.00001 -0.00918 -0.00917 2.86606 D59 -3.13882 -0.00057 0.00001 -0.00158 -0.00157 -3.14039 D60 -0.00164 -0.00005 0.00000 0.00083 0.00083 -0.00081 Item Value Threshold Converged? Maximum Force 0.005283 0.002500 NO RMS Force 0.000930 0.001667 YES Maximum Displacement 0.126376 0.010000 NO RMS Displacement 0.032559 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.346880 0.000000 3 C 1.518826 2.366906 0.000000 4 O 1.214615 2.262992 2.425696 0.000000 5 C 2.378865 1.452666 3.720269 2.687442 0.000000 6 C 2.518842 3.679178 1.530248 2.833707 4.867313 7 C 3.218574 2.443652 4.500045 3.372357 1.525273 8 C 3.859183 4.881483 2.523164 4.290437 6.192068 9 C 4.578984 3.815240 5.958133 4.504464 2.536870 10 O 4.888778 5.985803 3.700843 5.121227 7.219832 11 O 4.314252 5.147762 2.851081 4.934753 6.539995 12 C 5.607414 4.970557 6.907079 5.458217 3.883809 13 N 5.326407 4.295671 6.626747 5.455642 2.997737 14 O 5.568141 5.245945 6.847681 5.199567 4.315671 15 O 6.626006 5.862302 7.855759 6.586458 4.805120 16 H 2.143558 2.476348 1.093373 3.216681 3.891225 17 H 2.134139 2.780099 1.097273 2.994796 4.123531 18 H 2.469575 2.081158 3.943321 2.311699 1.092151 19 H 3.192678 2.046123 4.360229 3.641226 1.089699 20 H 2.854339 3.941586 2.188556 3.036148 5.002492 21 H 2.678624 3.994463 2.159805 2.556442 4.994781 22 H 3.031502 2.704954 4.286422 2.950727 2.151661 23 H 3.618497 2.656701 4.639134 4.056687 2.152508 24 H 4.632045 4.080417 6.112702 4.304014 2.716248 25 H 5.682669 6.722941 4.382667 5.990969 8.016409 26 H 6.175680 5.210199 7.531927 6.182302 3.840960 27 H 5.764814 4.647917 6.943773 6.032032 3.540256 28 H 6.430266 6.115453 7.642592 6.075675 5.239713 6 7 8 9 10 6 C 0.000000 7 C 5.696062 0.000000 8 C 1.512420 6.937680 0.000000 9 C 7.067756 1.542594 8.381300 0.000000 10 O 2.373906 8.056265 1.354576 9.439244 0.000000 11 O 2.427121 7.136315 1.212572 8.645731 2.254440 12 C 7.997991 2.528662 9.234006 1.533094 10.330599 13 N 7.840926 2.466859 9.130354 1.460406 10.202241 14 O 7.759116 2.980890 8.977505 2.401321 10.013283 15 O 9.032845 3.451123 10.214369 2.437213 11.360383 16 H 2.186120 4.843548 2.865544 6.279699 3.984563 17 H 2.160811 4.567129 2.688369 6.091712 4.010931 18 H 4.799316 2.164773 6.242387 2.806131 7.123083 19 H 5.559901 2.171145 6.831636 2.790179 7.846100 20 H 1.094553 6.047907 2.140780 7.312645 2.498498 21 H 1.096891 5.642270 2.124022 6.943077 2.756333 22 H 5.332246 1.093834 6.553588 2.165734 7.650442 23 H 5.995021 1.098100 7.081322 2.171045 8.295248 24 H 7.040555 2.154780 8.443845 1.099213 9.390246 25 H 3.203794 8.801120 1.877434 10.225887 0.976388 26 H 8.680443 3.345659 10.015540 2.038124 11.043511 27 H 8.261173 2.792217 9.457422 2.026308 10.603654 28 H 8.552197 3.839406 9.709172 3.232701 10.760604 11 12 13 14 15 11 O 0.000000 12 C 9.402685 0.000000 13 N 9.359926 2.483573 0.000000 14 O 9.188497 1.357836 3.674493 0.000000 15 O 10.293892 1.210354 2.805524 2.256865 0.000000 16 H 3.053817 7.342589 6.721980 7.465227 8.213864 17 H 2.588946 6.843111 6.827538 6.730933 7.720830 18 H 6.774476 4.162839 3.420639 4.396816 5.207965 19 H 7.147036 4.243905 2.677987 4.944699 4.985675 20 H 3.214381 8.380494 7.993689 8.199410 9.445501 21 H 3.002955 7.745802 7.885457 7.331104 8.831312 22 H 6.766789 2.686239 3.403099 2.606382 3.737222 23 H 7.098835 2.824263 2.695110 3.451814 3.437416 24 H 8.853353 2.131516 2.087023 2.578215 3.141704 25 H 2.283959 11.073060 10.978862 10.753108 12.069475 26 H 10.298664 2.744855 1.018309 3.923159 2.889847 27 H 9.560901 2.571200 1.019526 3.884083 2.513955 28 H 9.856685 1.883988 4.358305 0.976152 2.293668 16 17 18 19 20 16 H 0.000000 17 H 1.755000 0.000000 18 H 4.243251 4.512179 0.000000 19 H 4.272912 4.815217 1.782777 0.000000 20 H 2.524898 3.082272 4.778106 5.586752 0.000000 21 H 3.078728 2.556695 4.794258 5.836167 1.748522 22 H 4.859718 4.243277 2.482788 3.065899 5.792868 23 H 4.856346 4.521124 3.063790 2.511066 6.452661 24 H 6.503630 6.385591 2.534838 3.053542 7.169468 25 H 4.584468 4.525538 7.991728 8.625584 3.429061 26 H 7.645544 7.775307 4.064856 3.500130 8.774653 27 H 6.991695 7.011369 4.169889 3.195796 8.508322 28 H 8.279081 7.432276 5.367496 5.839191 9.050699 21 22 23 24 25 21 H 0.000000 22 H 5.094737 0.000000 23 H 6.053690 1.772329 0.000000 24 H 6.830309 2.515925 3.063441 0.000000 25 H 3.588768 8.387413 8.958283 10.234353 0.000000 26 H 8.678044 4.173306 3.667076 2.309190 11.848713 27 H 8.346585 3.720136 2.616877 2.914443 11.325278 28 H 8.087382 3.448408 4.143111 3.475570 11.466255 26 27 28 26 H 0.000000 27 H 1.616556 0.000000 28 H 4.517719 4.414026 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153392 -0.345819 -0.302206 2 8 0 -0.252333 -1.121761 0.330321 3 6 0 -2.486313 -0.345593 0.425913 4 8 0 -0.922151 0.271384 -1.322440 5 6 0 1.052629 -1.236015 -0.297580 6 6 0 -3.626923 0.087818 -0.497571 7 6 0 2.008850 -0.196664 0.278484 8 6 0 -4.907593 0.345584 0.264567 9 6 0 3.425568 -0.339040 -0.315009 10 8 0 -5.985066 0.354547 -0.556316 11 8 0 -4.990053 0.546417 1.457545 12 6 0 4.312321 0.834109 0.118313 13 7 0 4.004038 -1.629314 0.050163 14 8 0 3.888194 2.015805 -0.398823 15 8 0 5.283159 0.741065 0.835094 16 1 0 -2.663527 -1.336786 0.852056 17 1 0 -2.415296 0.348948 1.272421 18 1 0 0.940339 -1.096944 -1.375005 19 1 0 1.402460 -2.247812 -0.094286 20 1 0 -3.815737 -0.647333 -1.286209 21 1 0 -3.348306 1.015221 -1.012805 22 1 0 1.626766 0.805732 0.064744 23 1 0 2.055802 -0.314736 1.369208 24 1 0 3.343869 -0.292449 -1.410191 25 1 0 -6.756529 0.548752 0.009779 26 1 0 4.848704 -1.786704 -0.496390 27 1 0 4.322162 -1.574809 1.017251 28 1 0 4.506147 2.698183 -0.074221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6804783 0.1611884 0.1566534 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 974.5636169227 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809717185 A.U. after 12 cycles Convg = 0.7536D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004280553 RMS 0.000837908 Step number 64 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 1.25D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -2.71459 0.00000 0.00032 0.00115 0.00132 Eigenvalues --- 0.00237 0.00359 0.00480 0.00771 0.02502 Eigenvalues --- 0.03361 0.03831 0.03969 0.04040 0.04084 Eigenvalues --- 0.04519 0.04672 0.04865 0.05041 0.05176 Eigenvalues --- 0.05229 0.05340 0.05382 0.05713 0.05962 Eigenvalues --- 0.06279 0.08099 0.08816 0.09329 0.10157 Eigenvalues --- 0.11788 0.12594 0.13104 0.13989 0.14168 Eigenvalues --- 0.14838 0.15967 0.16450 0.16720 0.18040 Eigenvalues --- 0.18291 0.20639 0.21334 0.21931 0.22890 Eigenvalues --- 0.23082 0.24374 0.25437 0.26407 0.27140 Eigenvalues --- 0.27994 0.28210 0.29244 0.31753 0.33974 Eigenvalues --- 0.34000 0.34262 0.34360 0.34430 0.34481 Eigenvalues --- 0.34554 0.34719 0.35376 0.36005 0.36725 Eigenvalues --- 0.38275 0.39979 0.43003 0.44454 0.45322 Eigenvalues --- 0.52659 0.65966 0.74071 0.76909 0.90213 Eigenvalues --- 0.93947 0.95085 0.994671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 2.714590 Eigenvector: 1 R1 0.04043 R2 -0.09309 R3 0.00659 R4 -0.07401 R5 -0.07564 R6 -0.00061 R7 0.06728 R8 0.01951 R9 0.01391 R10 -0.04963 R11 -0.04907 R12 -0.03556 R13 0.02864 R14 0.08092 R15 -0.05010 R16 0.03487 R17 0.09827 R18 -0.02679 R19 0.04696 R20 -0.21222 R21 0.08917 R22 -0.15166 R23 0.12206 R24 -0.12083 R25 -0.04794 R26 -0.00948 R27 -0.21498 A1 -0.14484 A2 0.10808 A3 0.03665 A4 0.22523 A5 0.14905 A6 -0.04607 A7 -0.10531 A8 0.12817 A9 -0.05621 A10 -0.08809 A11 0.03492 A12 0.06245 A13 -0.05851 A14 -0.02765 A15 -0.04564 A16 0.03626 A17 -0.02168 A18 -0.01178 A19 -0.00159 A20 0.01871 A21 0.01339 A22 0.00540 A23 -0.02483 A24 0.01907 A25 -0.03531 A26 0.00839 A27 0.05057 A28 -0.01776 A29 0.01936 A30 -0.03620 A31 0.01825 A32 -0.04616 A33 -0.02751 A34 0.04535 A35 0.08868 A36 -0.01200 A37 -0.04888 A38 0.01500 A39 -0.26537 A40 0.31363 A41 -0.04813 A42 -0.10527 A43 0.00833 A44 -0.01187 A45 -0.00267 D1 0.34450 D2 0.10869 D3 -0.26726 D4 -0.03469 D5 -0.22083 D6 -0.02955 D7 0.20302 D8 0.01688 D9 -0.03173 D10 -0.05949 D11 -0.10237 D12 0.11069 D13 0.11114 D14 0.11258 D15 -0.02965 D16 -0.02920 D17 -0.02775 D18 0.03695 D19 0.03740 D20 0.03884 D21 -0.05696 D22 -0.04968 D23 -0.08063 D24 0.02585 D25 0.03312 D26 0.00217 D27 0.02177 D28 0.02904 D29 -0.00191 D30 0.03149 D31 -0.04144 D32 0.01471 D33 -0.05821 D34 0.03793 D35 -0.03499 D36 -0.01828 D37 0.04304 D38 -0.00473 D39 -0.03179 D40 0.02953 D41 -0.01824 D42 -0.04472 D43 0.01660 D44 -0.03117 D45 -0.03344 D46 0.03631 D47 -0.01693 D48 -0.09090 D49 -0.01118 D50 -0.08516 D51 0.00543 D52 -0.06855 D53 0.05237 D54 -0.01153 D55 0.03605 D56 -0.02785 D57 0.04269 D58 -0.02122 D59 -0.08462 D60 -0.01189 Cosine: 0.732 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 4.18228 -3.18228 Cosine: 0.999 > 0.970 Length: 0.996 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.03336764 RMS(Int)= 0.00036331 Iteration 2 RMS(Cart)= 0.00090579 RMS(Int)= 0.00001930 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001930 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54523 0.00342 0.00007 0.00951 0.00958 2.55481 R2 2.87017 -0.00109 0.00018 -0.00562 -0.00545 2.86472 R3 2.29529 -0.00051 0.00008 -0.00134 -0.00126 2.29403 R4 2.74514 -0.00285 -0.00037 -0.01798 -0.01834 2.72680 R5 2.89175 -0.00130 -0.00005 -0.00144 -0.00149 2.89026 R6 2.06618 0.00040 -0.00010 0.00077 0.00067 2.06685 R7 2.07355 -0.00032 0.00006 -0.00108 -0.00101 2.07253 R8 2.88235 0.00028 0.00018 0.00201 0.00219 2.88454 R9 2.06387 0.00025 -0.00002 0.00135 0.00133 2.06520 R10 2.05923 0.00015 -0.00021 0.00146 0.00125 2.06049 R11 2.85806 -0.00011 0.00003 -0.00201 -0.00198 2.85608 R12 2.06841 -0.00000 -0.00011 0.00149 0.00139 2.06979 R13 2.07282 0.00009 -0.00005 0.00098 0.00094 2.07376 R14 2.91508 0.00012 0.00004 0.00399 0.00403 2.91911 R15 2.06705 0.00042 -0.00020 0.00102 0.00083 2.06787 R16 2.07511 -0.00015 0.00002 -0.00133 -0.00130 2.07380 R17 2.55978 0.00020 0.00006 -0.00109 -0.00104 2.55874 R18 2.29143 -0.00084 -0.00001 -0.00145 -0.00146 2.28997 R19 2.89713 -0.00036 -0.00003 0.00046 0.00043 2.89755 R20 2.75977 0.00028 0.00060 -0.00633 -0.00574 2.75403 R21 2.07721 -0.00092 -0.00007 -0.00089 -0.00096 2.07625 R22 1.84511 -0.00039 -0.00002 -0.00217 -0.00219 1.84292 R23 2.56594 -0.00269 0.00007 -0.01339 -0.01332 2.55262 R24 2.28724 0.00113 0.00007 0.00315 0.00321 2.29045 R25 1.92433 0.00048 0.00006 -0.00031 -0.00025 1.92407 R26 1.92662 0.00066 0.00015 0.00127 0.00142 1.92805 R27 1.84466 0.00001 -0.00003 -0.00262 -0.00265 1.84201 A1 1.94128 -0.00219 -0.00009 -0.00413 -0.00422 1.93706 A2 2.16500 0.00221 0.00007 0.00073 0.00081 2.16580 A3 2.17691 -0.00002 0.00001 0.00340 0.00341 2.18032 A4 2.03007 0.00428 -0.00036 0.00216 0.00180 2.03187 A5 1.94429 0.00073 -0.00023 -0.00146 -0.00169 1.94261 A6 1.90599 -0.00009 0.00025 -0.00053 -0.00028 1.90571 A7 1.88928 -0.00015 -0.00027 0.00307 0.00280 1.89209 A8 1.95105 0.00001 0.00004 -0.00122 -0.00119 1.94987 A9 1.91191 -0.00012 -0.00031 0.00211 0.00180 1.91371 A10 1.85837 -0.00044 0.00054 -0.00184 -0.00130 1.85707 A11 1.92445 0.00058 0.00147 0.00307 0.00455 1.92900 A12 1.90079 -0.00028 0.00032 -0.00045 -0.00012 1.90067 A13 1.85541 -0.00136 -0.00164 0.00173 0.00008 1.85549 A14 1.92866 0.00048 -0.00054 -0.00385 -0.00439 1.92427 A15 1.94012 0.00016 -0.00026 0.00179 0.00153 1.94164 A16 1.91270 0.00035 0.00063 -0.00213 -0.00150 1.91120 A17 1.95554 -0.00002 -0.00055 0.00261 0.00206 1.95760 A18 1.95322 -0.00007 0.00028 0.00061 0.00089 1.95411 A19 1.91092 0.00025 -0.00024 0.00366 0.00342 1.91434 A20 1.90867 0.00005 0.00035 -0.00401 -0.00365 1.90501 A21 1.88356 0.00002 -0.00017 -0.00009 -0.00027 1.88328 A22 1.84756 -0.00023 0.00036 -0.00310 -0.00275 1.84481 A23 1.94718 -0.00097 0.00006 -0.00228 -0.00222 1.94496 A24 1.90887 0.00026 -0.00057 -0.00485 -0.00542 1.90345 A25 1.90570 0.00050 0.00034 0.00338 0.00372 1.90942 A26 1.90732 0.00066 -0.00007 0.00352 0.00344 1.91076 A27 1.91024 -0.00013 -0.00023 -0.00146 -0.00169 1.90855 A28 1.88343 -0.00030 0.00048 0.00182 0.00230 1.88573 A29 1.94905 -0.00030 0.00028 -0.00187 -0.00159 1.94745 A30 2.19148 0.00150 -0.00019 0.00817 0.00798 2.19946 A31 2.14245 -0.00119 -0.00010 -0.00626 -0.00637 2.13609 A32 1.93033 -0.00173 -0.00054 -0.01026 -0.01080 1.91953 A33 1.92743 0.00025 0.00036 0.00714 0.00751 1.93493 A34 1.88720 0.00045 -0.00005 -0.00558 -0.00565 1.88156 A35 1.95658 0.00170 0.00013 -0.00059 -0.00043 1.95615 A36 1.86729 -0.00006 -0.00011 0.00396 0.00380 1.87109 A37 1.89233 -0.00064 0.00019 0.00530 0.00549 1.89782 A38 1.85297 -0.00030 0.00005 -0.00082 -0.00076 1.85221 A39 1.95804 0.00020 -0.00016 0.00684 0.00659 1.96463 A40 2.18036 -0.00017 0.00009 -0.00927 -0.00927 2.17109 A41 2.14479 -0.00003 0.00008 0.00248 0.00247 2.14725 A42 1.90806 0.00037 -0.00010 -0.00519 -0.00531 1.90275 A43 1.88973 0.00020 0.00041 -0.00985 -0.00947 1.88026 A44 1.83233 -0.00026 -0.00023 0.00156 0.00128 1.83361 A45 1.85874 -0.00014 -0.00009 -0.00453 -0.00462 1.85413 D1 3.10811 0.00145 -0.00133 -0.00001 -0.00134 3.10677 D2 -0.03400 0.00040 -0.00156 -0.00158 -0.00314 -0.03714 D3 -2.78446 -0.00069 0.00971 0.00457 0.01428 -2.77019 D4 -0.62091 -0.00025 0.00978 0.00164 0.01142 -0.60949 D5 1.39559 -0.00090 0.01041 0.00085 0.01126 1.40685 D6 0.35765 0.00037 0.00995 0.00615 0.01610 0.37375 D7 2.52120 0.00081 0.01002 0.00323 0.01325 2.53445 D8 -1.74548 0.00016 0.01065 0.00244 0.01309 -1.73240 D9 1.63110 -0.00029 -0.03618 -0.00283 -0.03900 1.59210 D10 -0.48787 -0.00107 -0.03664 0.00029 -0.03634 -0.52421 D11 -2.54735 -0.00059 -0.03665 0.00209 -0.03456 -2.58191 D12 -2.95356 0.00012 -0.00715 0.01124 0.00410 -2.94946 D13 1.17845 0.00012 -0.00741 0.01409 0.00669 1.18514 D14 -0.86444 0.00029 -0.00787 0.01524 0.00737 -0.85707 D15 1.19180 -0.00030 -0.00734 0.01386 0.00652 1.19831 D16 -0.95938 -0.00029 -0.00760 0.01671 0.00911 -0.95027 D17 -3.00227 -0.00012 -0.00806 0.01785 0.00979 -2.99248 D18 -0.86378 0.00032 -0.00783 0.01554 0.00770 -0.85608 D19 -3.01495 0.00032 -0.00809 0.01839 0.01029 -3.00466 D20 1.22534 0.00049 -0.00855 0.01953 0.01098 1.23632 D21 3.08992 -0.00084 -0.00337 0.02342 0.02006 3.10997 D22 -1.08110 -0.00047 -0.00379 0.02310 0.01932 -1.06178 D23 0.97621 -0.00039 -0.00335 0.02445 0.02111 0.99732 D24 -1.09096 -0.00050 -0.00235 0.02237 0.02001 -1.07096 D25 1.02121 -0.00014 -0.00278 0.02204 0.01927 1.04047 D26 3.07852 -0.00005 -0.00233 0.02339 0.02106 3.09958 D27 1.03678 0.00038 -0.00210 0.01823 0.01612 1.05291 D28 -3.13423 0.00075 -0.00253 0.01791 0.01538 -3.11885 D29 -1.07692 0.00083 -0.00208 0.01925 0.01717 -1.05975 D30 -2.83761 0.00003 0.00375 -0.03401 -0.03026 -2.86787 D31 0.32550 0.00007 0.00413 -0.03565 -0.03153 0.29397 D32 -0.66153 -0.00005 0.00398 -0.03432 -0.03034 -0.69187 D33 2.50158 -0.00001 0.00436 -0.03596 -0.03161 2.46997 D34 1.34051 -0.00028 0.00449 -0.04010 -0.03561 1.30490 D35 -1.77957 -0.00024 0.00488 -0.04175 -0.03687 -1.81644 D36 2.99718 -0.00034 0.00008 0.02848 0.02858 3.02577 D37 -1.10989 0.00079 0.00013 0.02552 0.02565 -1.08425 D38 0.95795 0.00043 0.00054 0.03270 0.03321 0.99117 D39 0.88411 -0.00048 0.00080 0.03368 0.03450 0.91861 D40 3.06022 0.00064 0.00085 0.03072 0.03157 3.09179 D41 -1.15512 0.00029 0.00126 0.03789 0.03913 -1.11599 D42 -1.17494 -0.00043 0.00040 0.03026 0.03068 -1.14426 D43 1.00117 0.00070 0.00045 0.02730 0.02775 1.02892 D44 3.06902 0.00034 0.00085 0.03448 0.03531 3.10433 D45 -3.11672 0.00030 0.00007 -0.00298 -0.00291 -3.11963 D46 0.00406 0.00030 -0.00031 -0.00118 -0.00149 0.00257 D47 -1.15067 0.00034 0.00283 0.03400 0.03682 -1.11384 D48 1.99298 -0.00009 0.00136 0.01165 0.01305 2.00604 D49 2.97311 0.00007 0.00266 0.03273 0.03536 3.00847 D50 -0.16643 -0.00036 0.00119 0.01038 0.01159 -0.15484 D51 0.90083 -0.00008 0.00242 0.02409 0.02647 0.92731 D52 -2.23870 -0.00052 0.00095 0.00174 0.00270 -2.23600 D53 2.94372 0.00050 -0.00509 0.01811 0.01302 2.95674 D54 -1.35241 0.00050 -0.00519 0.01205 0.00689 -1.34553 D55 -1.17843 -0.00033 -0.00542 0.00965 0.00421 -1.17421 D56 0.80862 -0.00034 -0.00553 0.00359 -0.00192 0.80670 D57 0.87901 0.00019 -0.00536 0.01754 0.01216 0.89117 D58 2.86606 0.00019 -0.00546 0.01149 0.00603 2.87208 D59 -3.14039 -0.00052 -0.00094 -0.02909 -0.03010 3.11269 D60 -0.00081 -0.00010 0.00050 -0.00729 -0.00672 -0.00753 Item Value Threshold Converged? Maximum Force 0.004281 0.002500 NO RMS Force 0.000838 0.001667 YES Maximum Displacement 0.157461 0.010000 NO RMS Displacement 0.033196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351948 0.000000 3 C 1.515945 2.365120 0.000000 4 O 1.213951 2.267438 2.424626 0.000000 5 C 2.376077 1.442958 3.710094 2.690050 0.000000 6 C 2.514366 3.675310 1.529460 2.834481 4.857103 7 C 3.199635 2.440602 4.483667 3.338704 1.526433 8 C 3.854781 4.879089 2.523390 4.287785 6.181881 9 C 4.557574 3.810747 5.940008 4.464612 2.537677 10 O 4.883145 5.985190 3.703400 5.113476 7.210343 11 O 4.317842 5.151842 2.855665 4.940765 6.536759 12 C 5.579485 4.960225 6.881167 5.412113 3.880933 13 N 5.312351 4.294434 6.618971 5.422443 2.989477 14 O 5.520884 5.217467 6.793442 5.143013 4.310889 15 O 6.602436 5.852244 7.837049 6.544384 4.794593 16 H 2.141096 2.467773 1.093728 3.217683 3.874033 17 H 2.133305 2.784474 1.096738 2.991054 4.118822 18 H 2.473867 2.073179 3.938556 2.331426 1.092855 19 H 3.199102 2.038333 4.355290 3.657086 1.090362 20 H 2.854220 3.936222 2.189050 3.048010 4.992577 21 H 2.674582 3.995360 2.161985 2.552448 4.989666 22 H 2.991320 2.691502 4.251491 2.889121 2.149031 23 H 3.613828 2.669227 4.639327 4.033164 2.155744 24 H 4.601260 4.072291 6.082460 4.253598 2.726106 25 H 5.676282 6.721452 4.383672 5.982450 8.005837 26 H 6.161217 5.211434 7.523199 6.146906 3.840209 27 H 5.746830 4.640074 6.934077 5.994835 3.519502 28 H 6.374813 6.076076 7.577079 6.015367 5.225430 6 7 8 9 10 6 C 0.000000 7 C 5.674387 0.000000 8 C 1.511373 6.919667 0.000000 9 C 7.040429 1.544727 8.358776 0.000000 10 O 2.371301 8.031592 1.354028 9.407243 0.000000 11 O 2.430384 7.134654 1.211798 8.642297 2.249373 12 C 7.965495 2.521101 9.204538 1.533320 10.289128 13 N 7.821836 2.472578 9.119333 1.457371 10.184855 14 O 7.704022 2.952857 8.917449 2.401096 9.941636 15 O 9.008150 3.445554 10.195406 2.433060 11.329728 16 H 2.184849 4.829460 2.868475 6.265233 3.998694 17 H 2.161039 4.558631 2.687700 6.083271 4.007949 18 H 4.794273 2.163155 6.236973 2.793401 7.115394 19 H 5.557920 2.173761 6.827370 2.799020 7.849225 20 H 1.095286 6.026850 2.137741 7.284353 2.502042 21 H 1.097386 5.620265 2.123271 6.912330 2.737178 22 H 5.289816 1.094272 6.515769 2.170465 7.599937 23 H 5.989966 1.097410 7.080930 2.171167 8.290411 24 H 6.997791 2.152042 8.403937 1.098706 9.338866 25 H 3.200227 8.778455 1.875607 10.196884 0.975230 26 H 8.658674 3.348748 10.001248 2.031689 11.021851 27 H 8.242326 2.788463 9.447943 2.017568 10.589044 28 H 8.489198 3.803285 9.638451 3.228227 10.678912 11 12 13 14 15 11 O 0.000000 12 C 9.393922 0.000000 13 N 9.367100 2.480911 0.000000 14 O 9.144093 1.350788 3.671016 0.000000 15 O 10.297245 1.212055 2.793685 2.253548 0.000000 16 H 3.052471 7.320297 6.719015 7.414169 8.197360 17 H 2.598623 6.824880 6.830743 6.675577 7.712369 18 H 6.777542 4.160891 3.385003 4.414336 5.195531 19 H 7.142267 4.241513 2.677146 4.942821 4.968170 20 H 3.208151 8.349325 7.970676 8.153945 9.419249 21 H 3.018178 7.711360 7.861207 7.276787 8.805954 22 H 6.751755 2.694163 3.409323 2.587003 3.754489 23 H 7.113581 2.798251 2.713757 3.387943 3.415683 24 H 8.832485 2.134215 2.088013 2.595187 3.140766 25 H 2.275619 11.034467 10.965335 10.680791 12.043005 26 H 10.302854 2.735803 1.018175 3.923014 2.867638 27 H 9.569890 2.559103 1.020279 3.861977 2.494086 28 H 9.799449 1.873752 4.349244 0.974752 2.285350 16 17 18 19 20 16 H 0.000000 17 H 1.754002 0.000000 18 H 4.225853 4.517206 0.000000 19 H 4.260263 4.809205 1.782948 0.000000 20 H 2.521419 3.082801 4.769246 5.588335 0.000000 21 H 3.079637 2.564553 4.797131 5.838825 1.747685 22 H 4.828561 4.221012 2.482978 3.065550 5.750228 23 H 4.862731 4.525289 3.064793 2.510304 6.449575 24 H 6.479449 6.363693 2.529039 3.085800 7.127673 25 H 4.595804 4.521971 7.983392 8.625341 3.427955 26 H 7.644212 7.775893 4.035353 3.515335 8.750528 27 H 6.986898 7.012479 4.129973 3.170939 8.485603 28 H 8.215101 7.362560 5.380978 5.824204 8.999364 21 22 23 24 25 21 H 0.000000 22 H 5.052231 0.000000 23 H 6.046013 1.773607 0.000000 24 H 6.780702 2.500611 3.060743 0.000000 25 H 3.574187 8.340595 8.955523 10.185322 0.000000 26 H 8.648085 4.173501 3.679209 2.310603 11.830816 27 H 8.323732 3.725378 2.624133 2.911198 11.315103 28 H 8.028033 3.426835 4.062404 3.493032 11.382524 26 27 28 26 H 0.000000 27 H 1.617842 0.000000 28 H 4.514949 4.382357 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142234 -0.349645 -0.287090 2 8 0 -0.247111 -1.135313 0.352631 3 6 0 -2.475150 -0.346106 0.434996 4 8 0 -0.900628 0.269189 -1.303135 5 6 0 1.052803 -1.258983 -0.261421 6 6 0 -3.611435 0.075320 -0.498013 7 6 0 2.003174 -0.193382 0.278291 8 6 0 -4.895576 0.343622 0.252483 9 6 0 3.415092 -0.334654 -0.332210 10 8 0 -5.961731 0.378982 -0.581456 11 8 0 -4.998019 0.530931 1.445327 12 6 0 4.294112 0.844186 0.102218 13 7 0 4.007107 -1.618722 0.020802 14 8 0 3.839668 2.028414 -0.362233 15 8 0 5.277053 0.743119 0.804137 16 1 0 -2.652290 -1.334908 0.867587 17 1 0 -2.410920 0.353420 1.277238 18 1 0 0.944210 -1.155750 -1.343956 19 1 0 1.408844 -2.262162 -0.025293 20 1 0 -3.799872 -0.671060 -1.277153 21 1 0 -3.332405 0.994500 -1.028584 22 1 0 1.601033 0.796609 0.042428 23 1 0 2.068508 -0.282447 1.370128 24 1 0 3.315551 -0.280419 -1.425052 25 1 0 -6.736376 0.575422 -0.022521 26 1 0 4.850805 -1.758258 -0.531815 27 1 0 4.330064 -1.556960 0.986645 28 1 0 4.444520 2.708338 -0.012949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6829961 0.1622627 0.1574708 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.1930083267 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809833971 A.U. after 12 cycles Convg = 0.3869D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003563691 RMS 0.000726709 Step number 65 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.49D-01 RLast= 1.77D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -3.27361 0.00000 0.00033 0.00052 0.00165 Eigenvalues --- 0.00252 0.00381 0.00483 0.00741 0.03340 Eigenvalues --- 0.03511 0.03829 0.03955 0.04046 0.04525 Eigenvalues --- 0.04588 0.04830 0.05035 0.05126 0.05161 Eigenvalues --- 0.05282 0.05359 0.05641 0.05686 0.06201 Eigenvalues --- 0.06726 0.08116 0.08916 0.09628 0.11013 Eigenvalues --- 0.11834 0.12752 0.13048 0.13988 0.14571 Eigenvalues --- 0.15980 0.16196 0.16524 0.17030 0.18106 Eigenvalues --- 0.19096 0.20665 0.21401 0.22264 0.23068 Eigenvalues --- 0.23580 0.24418 0.26240 0.26670 0.27383 Eigenvalues --- 0.28167 0.28251 0.29288 0.32556 0.33905 Eigenvalues --- 0.34188 0.34331 0.34394 0.34452 0.34524 Eigenvalues --- 0.34551 0.34806 0.35386 0.36492 0.36585 Eigenvalues --- 0.38369 0.39555 0.43868 0.44467 0.48561 Eigenvalues --- 0.52678 0.66763 0.75122 0.77101 0.90160 Eigenvalues --- 0.93932 0.95626 0.999091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.273606 Eigenvector: 1 R1 0.03697 R2 -0.09473 R3 0.01013 R4 -0.07695 R5 -0.07042 R6 -0.00151 R7 0.06857 R8 0.01890 R9 0.01356 R10 -0.04890 R11 -0.05111 R12 -0.03573 R13 0.03027 R14 0.08524 R15 -0.05195 R16 0.03496 R17 0.09750 R18 -0.02643 R19 0.04714 R20 -0.22773 R21 0.09554 R22 -0.15664 R23 0.12366 R24 -0.12605 R25 -0.05265 R26 -0.01206 R27 -0.22518 A1 -0.14123 A2 0.10452 A3 0.03620 A4 0.21295 A5 0.14401 A6 -0.04552 A7 -0.10411 A8 0.12975 A9 -0.05500 A10 -0.08671 A11 0.03511 A12 0.06316 A13 -0.05190 A14 -0.02989 A15 -0.04904 A16 0.03499 A17 -0.02111 A18 -0.01177 A19 -0.00207 A20 0.01852 A21 0.01255 A22 0.00647 A23 -0.02460 A24 0.01751 A25 -0.03689 A26 0.00892 A27 0.05184 A28 -0.01684 A29 0.02035 A30 -0.03805 A31 0.01902 A32 -0.04091 A33 -0.02532 A34 0.04222 A35 0.07975 A36 -0.01059 A37 -0.04572 A38 0.01620 A39 -0.27217 A40 0.31694 A41 -0.04630 A42 -0.11482 A43 -0.00043 A44 -0.00763 A45 -0.00694 D1 0.33789 D2 0.10756 D3 -0.26366 D4 -0.03288 D5 -0.21681 D6 -0.03113 D7 0.19965 D8 0.01572 D9 -0.02898 D10 -0.05479 D11 -0.10010 D12 0.10984 D13 0.11011 D14 0.11057 D15 -0.02746 D16 -0.02719 D17 -0.02673 D18 0.03552 D19 0.03580 D20 0.03626 D21 -0.05413 D22 -0.04704 D23 -0.07851 D24 0.02805 D25 0.03514 D26 0.00367 D27 0.01888 D28 0.02597 D29 -0.00550 D30 0.03234 D31 -0.04139 D32 0.01593 D33 -0.05781 D34 0.03964 D35 -0.03409 D36 -0.01677 D37 0.03840 D38 -0.00594 D39 -0.02880 D40 0.02637 D41 -0.01798 D42 -0.04419 D43 0.01098 D44 -0.03336 D45 -0.03514 D46 0.03471 D47 -0.01325 D48 -0.09241 D49 -0.00718 D50 -0.08634 D51 0.00922 D52 -0.06994 D53 0.05152 D54 -0.01486 D55 0.03740 D56 -0.02898 D57 0.04304 D58 -0.02334 D59 -0.08571 D60 -0.01308 Cosine: 0.444 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.82589 2.28754 -2.83044 0.59795 0.11906 Cosine: 0.964 > 0.670 Length: 1.132 GDIIS step was calculated using 5 of the last 15 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.02812841 RMS(Int)= 0.00037471 Iteration 2 RMS(Cart)= 0.00059313 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55481 0.00000 -0.00319 0.00011 -0.00308 2.55173 R2 2.86472 0.00033 0.00193 0.00045 0.00239 2.86711 R3 2.29403 -0.00050 0.00062 -0.00003 0.00059 2.29463 R4 2.72680 0.00210 0.00498 0.00064 0.00562 2.73242 R5 2.89026 -0.00087 -0.00096 0.00007 -0.00089 2.88937 R6 2.06685 0.00012 -0.00013 -0.00007 -0.00019 2.06665 R7 2.07253 0.00005 0.00038 -0.00036 0.00002 2.07255 R8 2.88454 0.00033 -0.00057 0.00019 -0.00038 2.88416 R9 2.06520 0.00023 -0.00040 0.00042 0.00002 2.06522 R10 2.06049 -0.00028 -0.00097 0.00034 -0.00063 2.05985 R11 2.85608 0.00020 0.00082 0.00008 0.00091 2.85699 R12 2.06979 -0.00034 -0.00075 0.00026 -0.00049 2.06930 R13 2.07376 -0.00024 -0.00045 -0.00018 -0.00063 2.07313 R14 2.91911 -0.00057 -0.00048 -0.00052 -0.00100 2.91812 R15 2.06787 -0.00018 -0.00067 -0.00016 -0.00083 2.06704 R16 2.07380 0.00037 0.00059 -0.00008 0.00051 2.07432 R17 2.55874 0.00131 0.00061 -0.00017 0.00044 2.55918 R18 2.28997 0.00067 0.00027 0.00020 0.00047 2.29043 R19 2.89755 0.00025 -0.00110 0.00006 -0.00103 2.89652 R20 2.75403 0.00200 0.00366 -0.00008 0.00358 2.75761 R21 2.07625 -0.00048 -0.00061 -0.00024 -0.00085 2.07541 R22 1.84292 0.00059 0.00066 0.00042 0.00108 1.84400 R23 2.55262 0.00200 0.00438 -0.00110 0.00328 2.55590 R24 2.29045 -0.00003 -0.00074 0.00073 -0.00000 2.29045 R25 1.92407 0.00062 0.00062 0.00008 0.00069 1.92477 R26 1.92805 0.00015 0.00048 -0.00003 0.00045 1.92850 R27 1.84201 0.00160 0.00086 0.00101 0.00187 1.84388 A1 1.93706 -0.00091 -0.00073 0.00089 0.00016 1.93721 A2 2.16580 0.00084 0.00230 -0.00175 0.00055 2.16636 A3 2.18032 0.00007 -0.00158 0.00087 -0.00071 2.17961 A4 2.03187 0.00356 0.00256 -0.00138 0.00118 2.03305 A5 1.94261 0.00129 0.00129 -0.00019 0.00109 1.94370 A6 1.90571 -0.00024 0.00140 0.00060 0.00200 1.90772 A7 1.89209 -0.00043 -0.00177 0.00082 -0.00095 1.89114 A8 1.94987 -0.00007 -0.00000 -0.00028 -0.00028 1.94959 A9 1.91371 -0.00035 -0.00129 -0.00045 -0.00174 1.91197 A10 1.85707 -0.00029 0.00026 -0.00047 -0.00022 1.85685 A11 1.92900 0.00048 -0.00101 0.00259 0.00158 1.93058 A12 1.90067 0.00004 0.00018 0.00094 0.00108 1.90175 A13 1.85549 -0.00115 -0.00582 -0.00230 -0.00808 1.84740 A14 1.92427 0.00042 0.00435 0.00066 0.00499 1.92927 A15 1.94164 -0.00003 -0.00113 -0.00030 -0.00139 1.94026 A16 1.91120 0.00019 0.00305 -0.00168 0.00138 1.91258 A17 1.95760 -0.00015 -0.00219 0.00087 -0.00132 1.95628 A18 1.95411 -0.00016 0.00037 -0.00079 -0.00043 1.95369 A19 1.91434 0.00014 -0.00088 0.00052 -0.00036 1.91398 A20 1.90501 0.00018 0.00190 -0.00098 0.00092 1.90593 A21 1.88328 0.00014 -0.00013 0.00080 0.00069 1.88397 A22 1.84481 -0.00013 0.00109 -0.00043 0.00066 1.84548 A23 1.94496 -0.00047 0.00100 -0.00129 -0.00029 1.94468 A24 1.90345 0.00070 0.00134 0.00056 0.00191 1.90536 A25 1.90942 -0.00005 0.00028 -0.00062 -0.00034 1.90908 A26 1.91076 -0.00008 -0.00072 0.00079 0.00008 1.91084 A27 1.90855 0.00019 -0.00121 0.00039 -0.00082 1.90773 A28 1.88573 -0.00028 -0.00075 0.00022 -0.00054 1.88519 A29 1.94745 -0.00031 0.00115 -0.00139 -0.00024 1.94721 A30 2.19946 -0.00043 -0.00216 0.00104 -0.00112 2.19835 A31 2.13609 0.00074 0.00097 0.00032 0.00130 2.13738 A32 1.91953 -0.00064 -0.00200 0.00048 -0.00152 1.91800 A33 1.93493 -0.00100 -0.00014 -0.00088 -0.00101 1.93393 A34 1.88156 0.00077 0.00171 0.00000 0.00170 1.88326 A35 1.95615 0.00195 0.00435 -0.00101 0.00334 1.95949 A36 1.87109 -0.00048 -0.00214 0.00185 -0.00031 1.87078 A37 1.89782 -0.00061 -0.00190 -0.00032 -0.00223 1.89559 A38 1.85221 -0.00026 0.00008 -0.00095 -0.00087 1.85134 A39 1.96463 -0.00005 -0.00392 0.00297 -0.00095 1.96368 A40 2.17109 0.00117 0.00421 -0.00194 0.00227 2.17336 A41 2.14725 -0.00111 -0.00029 -0.00096 -0.00125 2.14600 A42 1.90275 0.00105 0.00226 -0.00037 0.00191 1.90466 A43 1.88026 0.00180 0.00536 -0.00003 0.00535 1.88561 A44 1.83361 -0.00106 -0.00182 0.00033 -0.00144 1.83217 A45 1.85413 0.00116 0.00124 0.00083 0.00207 1.85620 D1 3.10677 0.00149 0.00611 0.00129 0.00740 3.11417 D2 -0.03714 0.00059 0.00300 0.00462 0.00763 -0.02952 D3 -2.77019 -0.00074 0.02211 0.01356 0.03566 -2.73452 D4 -0.60949 -0.00012 0.02398 0.01349 0.03746 -0.57203 D5 1.40685 -0.00083 0.02406 0.01370 0.03776 1.44461 D6 0.37375 0.00017 0.02523 0.01020 0.03543 0.40918 D7 2.53445 0.00079 0.02710 0.01013 0.03723 2.57168 D8 -1.73240 0.00008 0.02718 0.01034 0.03753 -1.69487 D9 1.59210 -0.00010 -0.03983 -0.02731 -0.06713 1.52497 D10 -0.52421 -0.00095 -0.04468 -0.03035 -0.07503 -0.59924 D11 -2.58191 -0.00056 -0.04520 -0.02761 -0.07283 -2.65474 D12 -2.94946 0.00020 -0.01671 -0.00110 -0.01780 -2.96727 D13 1.18514 0.00020 -0.01785 0.00014 -0.01770 1.16743 D14 -0.85707 0.00037 -0.01886 0.00083 -0.01804 -0.87511 D15 1.19831 -0.00036 -0.01945 -0.00153 -0.02098 1.17733 D16 -0.95027 -0.00037 -0.02059 -0.00030 -0.02088 -0.97115 D17 -2.99248 -0.00019 -0.02160 0.00039 -0.02121 -3.01369 D18 -0.85608 0.00026 -0.01894 -0.00049 -0.01943 -0.87551 D19 -3.00466 0.00026 -0.02008 0.00075 -0.01933 -3.02399 D20 1.23632 0.00043 -0.02109 0.00143 -0.01966 1.21665 D21 3.10997 -0.00071 -0.01870 0.00501 -0.01370 3.09627 D22 -1.06178 -0.00065 -0.01804 0.00555 -0.01251 -1.07430 D23 0.99732 -0.00062 -0.01801 0.00578 -0.01225 0.98507 D24 -1.07096 -0.00008 -0.01635 0.00829 -0.00804 -1.07899 D25 1.04047 -0.00002 -0.01569 0.00883 -0.00685 1.03362 D26 3.09958 0.00002 -0.01566 0.00906 -0.00659 3.09299 D27 1.05291 0.00043 -0.01020 0.00641 -0.00379 1.04912 D28 -3.11885 0.00049 -0.00955 0.00694 -0.00261 -3.12145 D29 -1.05975 0.00053 -0.00952 0.00717 -0.00234 -1.06209 D30 -2.86787 0.00004 0.01475 -0.00758 0.00717 -2.86071 D31 0.29397 0.00007 0.01657 -0.00648 0.01010 0.30407 D32 -0.69187 -0.00014 0.01508 -0.00872 0.00636 -0.68551 D33 2.46997 -0.00012 0.01690 -0.00761 0.00929 2.47926 D34 1.30490 -0.00013 0.01728 -0.00930 0.00798 1.31288 D35 -1.81644 -0.00010 0.01910 -0.00819 0.01091 -1.80553 D36 3.02577 -0.00020 0.00337 0.01037 0.01375 3.03952 D37 -1.08425 0.00113 0.00743 0.00880 0.01623 -1.06802 D38 0.99117 0.00028 0.00607 0.00791 0.01398 1.00515 D39 0.91861 -0.00072 0.00152 0.00997 0.01150 0.93011 D40 3.09179 0.00061 0.00558 0.00840 0.01397 3.10576 D41 -1.11599 -0.00024 0.00422 0.00751 0.01172 -1.10426 D42 -1.14426 -0.00044 0.00356 0.00902 0.01259 -1.13167 D43 1.02892 0.00089 0.00761 0.00745 0.01506 1.04398 D44 3.10433 0.00004 0.00626 0.00656 0.01281 3.11714 D45 -3.11963 0.00033 0.00405 0.00096 0.00501 -3.11462 D46 0.00257 0.00029 0.00225 -0.00009 0.00217 0.00474 D47 -1.11384 -0.00075 -0.00067 -0.01277 -0.01345 -1.12729 D48 2.00604 -0.00015 0.00008 -0.00963 -0.00957 1.99647 D49 3.00847 -0.00037 -0.00215 -0.01127 -0.01340 2.99507 D50 -0.15484 0.00023 -0.00139 -0.00813 -0.00952 -0.16436 D51 0.92731 -0.00045 -0.00095 -0.01147 -0.01241 0.91490 D52 -2.23600 0.00015 -0.00019 -0.00833 -0.00853 -2.24453 D53 2.95674 0.00002 -0.01065 0.00376 -0.00688 2.94986 D54 -1.34553 0.00023 -0.00877 0.00395 -0.00484 -1.35037 D55 -1.17421 -0.00014 -0.01021 0.00300 -0.00719 -1.18141 D56 0.80670 0.00006 -0.00833 0.00319 -0.00515 0.80155 D57 0.89117 0.00005 -0.01149 0.00447 -0.00700 0.88417 D58 2.87208 0.00026 -0.00961 0.00466 -0.00496 2.86713 D59 3.11269 0.00044 0.00300 0.00234 0.00537 3.11806 D60 -0.00753 -0.00019 0.00226 -0.00074 0.00150 -0.00603 Item Value Threshold Converged? Maximum Force 0.003564 0.002500 NO RMS Force 0.000727 0.001667 YES Maximum Displacement 0.097645 0.010000 NO RMS Displacement 0.028255 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350317 0.000000 3 C 1.517208 2.365009 0.000000 4 O 1.214266 2.266580 2.425607 0.000000 5 C 2.378136 1.445933 3.713691 2.692084 0.000000 6 C 2.515958 3.668402 1.528989 2.843037 4.855994 7 C 3.166670 2.444181 4.462747 3.279703 1.526232 8 C 3.857635 4.874068 2.522277 4.297071 6.182392 9 C 4.539585 3.813307 5.927704 4.430912 2.536827 10 O 4.884364 5.972976 3.701677 5.126191 7.204367 11 O 4.321552 5.154079 2.854572 4.945728 6.543007 12 C 5.548432 4.962362 6.857167 5.354223 3.879616 13 N 5.294414 4.284700 6.602294 5.401536 2.979230 14 O 5.498721 5.235004 6.782816 5.080938 4.319143 15 O 6.561680 5.845688 7.799986 6.479856 4.788661 16 H 2.143590 2.459274 1.093625 3.226449 3.873828 17 H 2.133713 2.801415 1.096747 2.978368 4.132431 18 H 2.498300 2.076543 3.956246 2.374725 1.092867 19 H 3.209862 2.034632 4.362486 3.678334 1.090028 20 H 2.847066 3.911996 2.188133 3.054271 4.974274 21 H 2.683178 4.000772 2.161058 2.566104 5.001334 22 H 2.949861 2.701921 4.229301 2.798478 2.149928 23 H 3.563550 2.666915 4.599914 3.955928 2.155518 24 H 4.604267 4.084201 6.089121 4.248201 2.732960 25 H 5.678405 6.711954 4.382328 5.994324 8.002218 26 H 6.149341 5.202776 7.511418 6.135656 3.830543 27 H 5.721382 4.630350 6.909998 5.962023 3.511079 28 H 6.347703 6.093217 7.561155 5.945492 5.233861 6 7 8 9 10 6 C 0.000000 7 C 5.645252 0.000000 8 C 1.511853 6.901178 0.000000 9 C 7.023801 1.544200 8.349344 0.000000 10 O 2.371702 8.006322 1.354260 9.392678 0.000000 11 O 2.430356 7.127390 1.212045 8.640319 2.250592 12 C 7.935435 2.518876 9.185957 1.532773 10.265650 13 N 7.805195 2.472819 9.103159 1.459266 10.165852 14 O 7.681697 2.957799 8.914063 2.401273 9.929806 15 O 8.967039 3.440793 10.162537 2.433989 11.294126 16 H 2.184153 4.814059 2.857082 6.254823 3.987683 17 H 2.159359 4.548674 2.692410 6.077634 4.011953 18 H 4.807570 2.166594 6.250399 2.800594 7.120165 19 H 5.566771 2.172342 6.830087 2.795143 7.849339 20 H 1.095028 5.981697 2.138639 7.251784 2.501052 21 H 1.097054 5.594168 2.123953 6.903341 2.741604 22 H 5.252249 1.093832 6.497876 2.169733 7.571488 23 H 5.943716 1.097682 7.043842 2.170298 8.249012 24 H 7.000710 2.152533 8.413719 1.098258 9.342636 25 H 3.200777 8.758652 1.875631 10.186268 0.975802 26 H 8.648162 3.349595 9.990682 2.034945 11.008681 27 H 8.218264 2.795113 9.424473 2.023156 10.563551 28 H 8.460581 3.809027 9.629942 3.230243 10.662150 11 12 13 14 15 11 O 0.000000 12 C 9.385136 0.000000 13 N 9.352901 2.484791 0.000000 14 O 9.157461 1.352522 3.674519 0.000000 15 O 10.270635 1.212053 2.801463 2.254330 0.000000 16 H 3.037727 7.300910 6.702827 7.408451 8.166165 17 H 2.605762 6.806897 6.816235 6.677498 7.676244 18 H 6.797140 4.171424 3.379014 4.432451 5.202924 19 H 7.143309 4.234029 2.661139 4.944913 4.955051 20 H 3.210519 8.303747 7.943821 8.109138 9.367782 21 H 3.014878 7.683896 7.854614 7.253971 8.766049 22 H 6.753093 2.696598 3.409949 2.597114 3.754973 23 H 7.085593 2.789138 2.719490 3.387032 3.402011 24 H 8.849756 2.133182 2.087700 2.589258 3.143029 25 H 2.276603 11.016501 10.947368 10.678050 12.011208 26 H 10.293612 2.745387 1.018542 3.927719 2.886186 27 H 9.547873 2.567134 1.020517 3.873611 2.502516 28 H 9.808507 1.877364 4.355738 0.975739 2.288035 16 17 18 19 20 16 H 0.000000 17 H 1.753785 0.000000 18 H 4.231252 4.547824 0.000000 19 H 4.264386 4.817224 1.783555 0.000000 20 H 2.527177 3.081930 4.756228 5.589676 0.000000 21 H 3.079570 2.554521 4.833190 5.860340 1.747654 22 H 4.813373 4.218464 2.486009 3.065063 5.689630 23 H 4.835454 4.489951 3.067125 2.509474 6.396104 24 H 6.484167 6.378495 2.545241 3.092314 7.109970 25 H 4.583265 4.527444 7.990477 8.624301 3.428869 26 H 7.630932 7.766311 4.029681 3.499952 8.728420 27 H 6.964982 6.988918 4.126365 3.151382 8.454294 28 H 8.205900 7.357871 5.399673 5.825953 8.949697 21 22 23 24 25 21 H 0.000000 22 H 5.013490 0.000000 23 H 5.996018 1.773126 0.000000 24 H 6.796426 2.496689 3.060841 0.000000 25 H 3.576503 8.321434 8.918712 10.193114 0.000000 26 H 8.650342 4.174752 3.685170 2.309566 11.818422 27 H 8.306389 3.735900 2.636073 2.913427 11.290509 28 H 7.995661 3.438172 4.061764 3.488927 11.375394 26 27 28 26 H 0.000000 27 H 1.617428 0.000000 28 H 4.523635 4.397082 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128420 -0.327865 -0.284761 2 8 0 -0.253299 -1.169259 0.306487 3 6 0 -2.466758 -0.345435 0.429708 4 8 0 -0.869476 0.350965 -1.257684 5 6 0 1.054223 -1.271949 -0.302254 6 6 0 -3.597299 0.109094 -0.493918 7 6 0 1.990046 -0.200592 0.250747 8 6 0 -4.890674 0.330353 0.257032 9 6 0 3.410833 -0.333599 -0.339364 10 8 0 -5.951020 0.386471 -0.583527 11 8 0 -5.002653 0.470035 1.455782 12 6 0 4.280134 0.840659 0.124131 13 7 0 3.996431 -1.625019 0.005261 14 8 0 3.839120 2.029158 -0.347348 15 8 0 5.246539 0.736116 0.848152 16 1 0 -2.649585 -1.346472 0.830352 17 1 0 -2.405853 0.327340 1.293721 18 1 0 0.950796 -1.168784 -1.385314 19 1 0 1.416062 -2.272044 -0.063415 20 1 0 -3.770893 -0.601806 -1.308518 21 1 0 -3.321365 1.054309 -0.977607 22 1 0 1.586438 0.787376 0.010980 23 1 0 2.041130 -0.290335 1.343561 24 1 0 3.330056 -0.265932 -1.432555 25 1 0 -6.731679 0.554834 -0.022799 26 1 0 4.845792 -1.762483 -0.539823 27 1 0 4.309935 -1.581029 0.975434 28 1 0 4.437958 2.708269 0.016340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6776904 0.1630478 0.1580936 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.8188333951 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810010341 A.U. after 12 cycles Convg = 0.7689D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002088257 RMS 0.000447816 Step number 66 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- -3.55366 0.00000 0.00032 0.00096 0.00174 Eigenvalues --- 0.00236 0.00336 0.00471 0.00706 0.03219 Eigenvalues --- 0.03467 0.03741 0.03882 0.04052 0.04472 Eigenvalues --- 0.04563 0.04741 0.04921 0.05038 0.05148 Eigenvalues --- 0.05215 0.05369 0.05556 0.05637 0.06104 Eigenvalues --- 0.06562 0.08035 0.08906 0.09574 0.11010 Eigenvalues --- 0.11671 0.12791 0.13085 0.13988 0.14604 Eigenvalues --- 0.16008 0.16150 0.16512 0.16959 0.17689 Eigenvalues --- 0.18988 0.20279 0.21324 0.21643 0.23104 Eigenvalues --- 0.23360 0.24421 0.24639 0.26611 0.27010 Eigenvalues --- 0.28143 0.28277 0.29271 0.32814 0.33736 Eigenvalues --- 0.34151 0.34315 0.34373 0.34436 0.34503 Eigenvalues --- 0.34553 0.34772 0.35399 0.36381 0.37549 Eigenvalues --- 0.38338 0.39396 0.43860 0.44447 0.48465 Eigenvalues --- 0.52690 0.62486 0.75007 0.76826 0.90205 Eigenvalues --- 0.93872 0.95535 1.000611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.553659 Eigenvector: 1 R1 0.03945 R2 -0.09674 R3 0.01027 R4 -0.07915 R5 -0.06796 R6 -0.00178 R7 0.06898 R8 0.01924 R9 0.01349 R10 -0.04855 R11 -0.05225 R12 -0.03563 R13 0.03116 R14 0.08708 R15 -0.05228 R16 0.03500 R17 0.09839 R18 -0.02680 R19 0.04694 R20 -0.23476 R21 0.09770 R22 -0.15874 R23 0.12216 R24 -0.12824 R25 -0.05439 R26 -0.01341 R27 -0.22929 A1 -0.14003 A2 0.10435 A3 0.03523 A4 0.21142 A5 0.14291 A6 -0.04623 A7 -0.10356 A8 0.12927 A9 -0.05438 A10 -0.08584 A11 0.03577 A12 0.06235 A13 -0.04962 A14 -0.03095 A15 -0.05045 A16 0.03523 A17 -0.02061 A18 -0.01161 A19 -0.00206 A20 0.01824 A21 0.01184 A22 0.00667 A23 -0.02474 A24 0.01765 A25 -0.03785 A26 0.00882 A27 0.05261 A28 -0.01647 A29 0.02071 A30 -0.03844 A31 0.01925 A32 -0.03836 A33 -0.02504 A34 0.04088 A35 0.07636 A36 -0.01003 A37 -0.04418 A38 0.01668 A39 -0.27361 A40 0.31759 A41 -0.04526 A42 -0.11662 A43 -0.00336 A44 -0.00524 A45 -0.00896 D1 0.33493 D2 0.10719 D3 -0.26134 D4 -0.03149 D5 -0.21475 D6 -0.03162 D7 0.19824 D8 0.01498 D9 -0.02692 D10 -0.05199 D11 -0.09782 D12 0.10939 D13 0.10950 D14 0.10960 D15 -0.02673 D16 -0.02661 D17 -0.02652 D18 0.03524 D19 0.03535 D20 0.03545 D21 -0.05273 D22 -0.04579 D23 -0.07738 D24 0.02873 D25 0.03567 D26 0.00408 D27 0.01772 D28 0.02466 D29 -0.00693 D30 0.03238 D31 -0.04147 D32 0.01631 D33 -0.05754 D34 0.03983 D35 -0.03402 D36 -0.01566 D37 0.03715 D38 -0.00604 D39 -0.02770 D40 0.02512 D41 -0.01807 D42 -0.04387 D43 0.00895 D44 -0.03424 D45 -0.03559 D46 0.03436 D47 -0.01202 D48 -0.09255 D49 -0.00563 D50 -0.08617 D51 0.01054 D52 -0.07000 D53 0.05110 D54 -0.01593 D55 0.03795 D56 -0.02909 D57 0.04303 D58 -0.02401 D59 -0.08707 D60 -0.01233 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.80233 -0.53583 -0.26649 Cosine: 0.997 > 0.500 Length: 0.918 GDIIS step was calculated using 3 of the last 16 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.11428512 RMS(Int)= 0.00469077 Iteration 2 RMS(Cart)= 0.00885356 RMS(Int)= 0.00002433 Iteration 3 RMS(Cart)= 0.00005346 RMS(Int)= 0.00001400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55173 0.00041 0.00004 0.00147 0.00151 2.55324 R2 2.86711 -0.00031 0.00025 -0.00041 -0.00016 2.86695 R3 2.29463 -0.00062 0.00008 -0.00094 -0.00086 2.29376 R4 2.73242 0.00077 -0.00020 0.00130 0.00110 2.73352 R5 2.88937 -0.00051 -0.00059 -0.00343 -0.00402 2.88535 R6 2.06665 0.00009 0.00001 0.00085 0.00086 2.06751 R7 2.07255 0.00009 -0.00014 -0.00029 -0.00042 2.07213 R8 2.88416 0.00031 0.00015 -0.00016 -0.00001 2.88415 R9 2.06522 0.00034 0.00020 -0.00011 0.00009 2.06531 R10 2.05985 -0.00025 -0.00009 0.00041 0.00032 2.06017 R11 2.85699 -0.00002 0.00011 0.00008 0.00019 2.85717 R12 2.06930 -0.00016 -0.00001 -0.00037 -0.00038 2.06892 R13 2.07313 -0.00001 -0.00013 -0.00021 -0.00035 2.07278 R14 2.91812 -0.00016 0.00015 0.00167 0.00181 2.91993 R15 2.06704 -0.00006 -0.00024 0.00007 -0.00017 2.06688 R16 2.07432 0.00022 0.00003 0.00066 0.00070 2.07502 R17 2.55918 0.00105 0.00004 0.00214 0.00218 2.56136 R18 2.29043 0.00010 -0.00001 -0.00012 -0.00013 2.29030 R19 2.89652 0.00007 -0.00038 -0.00257 -0.00295 2.89358 R20 2.75761 0.00056 0.00071 0.00096 0.00167 2.75929 R21 2.07541 -0.00028 -0.00049 -0.00179 -0.00228 2.07312 R22 1.84400 0.00011 0.00015 0.00047 0.00062 1.84462 R23 2.55590 0.00064 -0.00049 0.00102 0.00053 2.55642 R24 2.29045 -0.00027 0.00045 0.00052 0.00097 2.29142 R25 1.92477 0.00032 0.00026 0.00116 0.00142 1.92618 R26 1.92850 -0.00005 0.00039 0.00124 0.00164 1.93013 R27 1.84388 0.00056 0.00042 0.00156 0.00197 1.84585 A1 1.93721 -0.00041 -0.00053 -0.00718 -0.00771 1.92950 A2 2.16636 0.00039 0.00035 0.00808 0.00842 2.17478 A3 2.17961 0.00002 0.00018 -0.00091 -0.00073 2.17888 A4 2.03305 0.00209 0.00075 0.01926 0.02001 2.05306 A5 1.94370 0.00086 0.00023 0.00540 0.00562 1.94932 A6 1.90772 -0.00015 0.00081 0.00112 0.00193 1.90965 A7 1.89114 -0.00035 -0.00001 -0.00017 -0.00018 1.89096 A8 1.94959 0.00008 -0.00029 -0.00196 -0.00226 1.94732 A9 1.91197 -0.00022 -0.00048 0.00039 -0.00011 1.91186 A10 1.85685 -0.00029 -0.00028 -0.00522 -0.00550 1.85136 A11 1.93058 0.00092 0.00131 -0.00911 -0.00784 1.92274 A12 1.90175 -0.00029 0.00044 0.00026 0.00072 1.90246 A13 1.84740 -0.00093 -0.00342 -0.00443 -0.00793 1.83947 A14 1.92927 0.00014 0.00150 0.01410 0.01560 1.94487 A15 1.94026 -0.00012 -0.00037 -0.00434 -0.00479 1.93547 A16 1.91258 0.00022 0.00037 0.00279 0.00315 1.91573 A17 1.95628 0.00003 -0.00027 -0.00002 -0.00029 1.95599 A18 1.95369 -0.00015 -0.00006 -0.00076 -0.00081 1.95288 A19 1.91398 0.00013 0.00033 0.00275 0.00308 1.91706 A20 1.90593 0.00010 -0.00013 -0.00053 -0.00066 1.90527 A21 1.88397 0.00000 0.00025 0.00048 0.00073 1.88470 A22 1.84548 -0.00010 -0.00011 -0.00199 -0.00209 1.84338 A23 1.94468 -0.00023 -0.00043 -0.00146 -0.00191 1.94277 A24 1.90536 0.00056 0.00004 0.00736 0.00740 1.91276 A25 1.90908 -0.00023 0.00038 -0.00054 -0.00016 1.90892 A26 1.91084 -0.00017 0.00052 0.00208 0.00259 1.91343 A27 1.90773 0.00022 -0.00059 -0.00227 -0.00286 1.90486 A28 1.88519 -0.00016 0.00010 -0.00529 -0.00519 1.88000 A29 1.94721 -0.00013 -0.00033 -0.00163 -0.00196 1.94526 A30 2.19835 -0.00024 0.00065 0.00220 0.00285 2.20120 A31 2.13738 0.00037 -0.00035 -0.00065 -0.00100 2.13638 A32 1.91800 -0.00043 -0.00217 -0.00839 -0.01057 1.90743 A33 1.93393 -0.00058 0.00063 0.00023 0.00089 1.93482 A34 1.88326 0.00052 -0.00007 0.00083 0.00074 1.88401 A35 1.95949 0.00124 0.00136 0.01023 0.01159 1.97108 A36 1.87078 -0.00031 0.00041 -0.00079 -0.00041 1.87037 A37 1.89559 -0.00044 -0.00017 -0.00239 -0.00257 1.89302 A38 1.85134 -0.00010 -0.00048 -0.00210 -0.00258 1.84876 A39 1.96368 -0.00024 0.00053 -0.00204 -0.00153 1.96216 A40 2.17336 0.00082 -0.00034 0.00333 0.00297 2.17633 A41 2.14600 -0.00058 -0.00018 -0.00136 -0.00156 2.14444 A42 1.90466 0.00068 0.00006 0.00271 0.00276 1.90742 A43 1.88561 0.00079 0.00094 0.00646 0.00739 1.89300 A44 1.83217 -0.00057 -0.00043 -0.00239 -0.00284 1.82932 A45 1.85620 0.00057 0.00023 0.00127 0.00150 1.85769 D1 3.11417 0.00151 0.00295 0.03235 0.03532 -3.13370 D2 -0.02952 0.00065 0.00279 0.02731 0.03009 0.00057 D3 -2.73452 -0.00075 0.01715 0.02412 0.04127 -2.69326 D4 -0.57203 -0.00017 0.01751 0.02611 0.04363 -0.52840 D5 1.44461 -0.00078 0.01762 0.02042 0.03804 1.48265 D6 0.40918 0.00011 0.01731 0.02920 0.04650 0.45568 D7 2.57168 0.00070 0.01767 0.03119 0.04886 2.62054 D8 -1.69487 0.00008 0.01777 0.02550 0.04327 -1.65160 D9 1.52497 0.00005 -0.03399 0.13049 0.09647 1.62144 D10 -0.59924 -0.00053 -0.03697 0.11859 0.08161 -0.51762 D11 -2.65474 -0.00014 -0.03578 0.11758 0.08183 -2.57291 D12 -2.96727 0.00027 -0.00698 -0.00122 -0.00820 -2.97547 D13 1.16743 0.00024 -0.00657 0.00005 -0.00652 1.16091 D14 -0.87511 0.00038 -0.00662 0.00123 -0.00539 -0.88049 D15 1.17733 -0.00021 -0.00799 -0.00515 -0.01314 1.16420 D16 -0.97115 -0.00025 -0.00758 -0.00388 -0.01146 -0.98261 D17 -3.01369 -0.00011 -0.00762 -0.00271 -0.01032 -3.02401 D18 -0.87551 0.00024 -0.00716 0.00225 -0.00492 -0.88042 D19 -3.02399 0.00021 -0.00675 0.00352 -0.00324 -3.02723 D20 1.21665 0.00034 -0.00680 0.00470 -0.00210 1.21455 D21 3.09627 -0.00037 -0.00299 -0.02653 -0.02950 3.06678 D22 -1.07430 -0.00035 -0.00259 -0.01996 -0.02252 -1.09682 D23 0.98507 -0.00036 -0.00222 -0.02238 -0.02458 0.96049 D24 -1.07899 -0.00003 -0.00059 -0.02290 -0.02350 -1.10250 D25 1.03362 -0.00001 -0.00019 -0.01633 -0.01653 1.01709 D26 3.09299 -0.00002 0.00017 -0.01875 -0.01858 3.07440 D27 1.04912 0.00027 0.00066 -0.01259 -0.01194 1.03717 D28 -3.12145 0.00029 0.00106 -0.00602 -0.00497 -3.12642 D29 -1.06209 0.00029 0.00143 -0.00844 -0.00702 -1.06911 D30 -2.86071 0.00009 -0.00122 -0.00502 -0.00625 -2.86695 D31 0.30407 -0.00003 -0.00016 -0.00144 -0.00160 0.30247 D32 -0.68551 -0.00002 -0.00158 -0.00639 -0.00797 -0.69348 D33 2.47926 -0.00014 -0.00051 -0.00282 -0.00333 2.47594 D34 1.31288 -0.00009 -0.00163 -0.00875 -0.01039 1.30249 D35 -1.80553 -0.00021 -0.00057 -0.00517 -0.00574 -1.81127 D36 3.03952 -0.00004 0.00987 0.03531 0.04518 3.08469 D37 -1.06802 0.00083 0.01050 0.04258 0.05308 -1.01493 D38 1.00515 0.00027 0.01062 0.04032 0.05093 1.05608 D39 0.93011 -0.00049 0.00974 0.02564 0.03539 0.96549 D40 3.10576 0.00038 0.01038 0.03291 0.04330 -3.13413 D41 -1.10426 -0.00017 0.01049 0.03066 0.04114 -1.06312 D42 -1.13167 -0.00032 0.00967 0.03217 0.04185 -1.08982 D43 1.04398 0.00054 0.01031 0.03945 0.04976 1.09374 D44 3.11714 -0.00001 0.01042 0.03719 0.04760 -3.11844 D45 -3.11462 0.00018 0.00172 0.01224 0.01396 -3.10066 D46 0.00474 0.00029 0.00071 0.00886 0.00957 0.01431 D47 -1.12729 -0.00051 -0.00052 -0.00703 -0.00756 -1.13486 D48 1.99647 -0.00015 -0.00222 -0.01125 -0.01349 1.98298 D49 2.99507 -0.00032 -0.00070 -0.00841 -0.00909 2.98597 D50 -0.16436 0.00004 -0.00240 -0.01264 -0.01502 -0.17938 D51 0.91490 -0.00030 -0.00153 -0.01094 -0.01248 0.90242 D52 -2.24453 0.00006 -0.00324 -0.01516 -0.01840 -2.26293 D53 2.94986 0.00009 -0.00109 0.00814 0.00704 2.95689 D54 -1.35037 0.00018 -0.00108 0.01007 0.00898 -1.34138 D55 -1.18141 -0.00000 -0.00246 0.00479 0.00233 -1.17908 D56 0.80155 0.00008 -0.00246 0.00672 0.00428 0.80583 D57 0.88417 0.00007 -0.00126 0.00844 0.00718 0.89135 D58 2.86713 0.00016 -0.00125 0.01038 0.00913 2.87626 D59 3.11806 0.00020 -0.00197 -0.00636 -0.00833 3.10973 D60 -0.00603 -0.00017 -0.00031 -0.00227 -0.00258 -0.00861 Item Value Threshold Converged? Maximum Force 0.002088 0.002500 YES RMS Force 0.000448 0.001667 YES Maximum Displacement 0.405643 0.010000 NO RMS Displacement 0.119176 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351117 0.000000 3 C 1.517123 2.359321 0.000000 4 O 1.213808 2.271924 2.424681 0.000000 5 C 2.393905 1.446518 3.718492 2.726016 0.000000 6 C 2.518940 3.657887 1.526863 2.857732 4.871261 7 C 3.227262 2.438004 4.476224 3.417322 1.526226 8 C 3.859927 4.862588 2.520346 4.307976 6.190331 9 C 4.600857 3.808411 5.948787 4.574109 2.535967 10 O 4.886661 5.957904 3.700472 5.142251 7.216091 11 O 4.326026 5.149813 2.855923 4.951443 6.546889 12 C 5.631300 4.946961 6.881652 5.558358 3.873390 13 N 5.302814 4.251626 6.578350 5.467098 2.949405 14 O 5.618039 5.240063 6.845542 5.339677 4.327911 15 O 6.625696 5.809882 7.796179 6.670475 4.769753 16 H 2.145265 2.440717 1.094082 3.235284 3.867134 17 H 2.133341 2.812726 1.096522 2.962188 4.136341 18 H 2.500200 2.077602 3.970664 2.370519 1.092915 19 H 3.199925 2.029328 4.346129 3.676211 1.090197 20 H 2.847205 3.887418 2.185522 3.079985 4.986157 21 H 2.692582 4.006410 2.161297 2.581638 5.034427 22 H 3.048610 2.710760 4.276347 3.000317 2.155269 23 H 3.610895 2.648093 4.584904 4.082992 2.155669 24 H 4.678897 4.105373 6.139543 4.388737 2.755568 25 H 5.680176 6.698583 4.381352 6.006018 8.011326 26 H 6.168595 5.181309 7.501406 6.211464 3.813455 27 H 5.722901 4.574836 6.863232 6.039676 3.466037 28 H 6.464273 6.087318 7.614010 6.212333 5.236464 6 7 8 9 10 6 C 0.000000 7 C 5.712251 0.000000 8 C 1.511951 6.941013 0.000000 9 C 7.106352 1.545160 8.404224 0.000000 10 O 2.371142 8.068056 1.355414 9.476377 0.000000 11 O 2.432125 7.134908 1.211977 8.656787 2.250945 12 C 8.057410 2.509014 9.267237 1.531214 10.394742 13 N 7.806660 2.475097 9.087146 1.460151 10.155653 14 O 7.874184 2.948217 9.060560 2.398950 10.145482 15 O 9.057541 3.427633 10.208855 2.434874 11.384475 16 H 2.181008 4.771894 2.847296 6.223502 3.982671 17 H 2.157247 4.545981 2.692055 6.077144 4.011423 18 H 4.837756 2.177809 6.276846 2.823323 7.158344 19 H 5.534748 2.169038 6.797725 2.784185 7.805593 20 H 1.094828 6.051652 2.138095 7.343902 2.501528 21 H 1.096869 5.717755 2.124448 7.043963 2.736357 22 H 5.382684 1.093743 6.592894 2.172411 7.704011 23 H 5.975373 1.098051 7.044772 2.169301 8.264463 24 H 7.117744 2.153047 8.505833 1.097049 9.472735 25 H 3.199533 8.805139 1.875119 10.252918 0.976128 26 H 8.668900 3.354065 9.993169 2.038182 11.021959 27 H 8.199535 2.798833 9.382389 2.029724 10.523531 28 H 8.656310 3.795409 9.775343 3.229644 10.885030 11 12 13 14 15 11 O 0.000000 12 C 9.402665 0.000000 13 N 9.325788 2.493820 0.000000 14 O 9.217133 1.352802 3.679575 0.000000 15 O 10.254535 1.212568 2.819622 2.254073 0.000000 16 H 3.026552 7.243399 6.625521 7.393683 8.061829 17 H 2.610486 6.796733 6.807543 6.674712 7.652289 18 H 6.813559 4.202779 3.357594 4.482822 5.223605 19 H 7.125416 4.208480 2.615184 4.936578 4.911860 20 H 3.210428 8.441799 7.926690 8.339706 9.462473 21 H 3.018768 7.895526 7.911371 7.540570 8.960949 22 H 6.795110 2.702655 3.413386 2.600787 3.760460 23 H 7.059134 2.755080 2.742069 3.346820 3.361662 24 H 8.897069 2.130637 2.085692 2.580596 3.147116 25 H 2.274392 11.118469 10.929647 10.859281 12.073537 26 H 10.279826 2.758104 1.019292 3.935558 2.911979 27 H 9.495033 2.588553 1.021383 3.894355 2.531169 28 H 9.856708 1.879371 4.366031 0.976784 2.288743 16 17 18 19 20 16 H 0.000000 17 H 1.750357 0.000000 18 H 4.268541 4.535944 0.000000 19 H 4.234564 4.827589 1.785712 0.000000 20 H 2.526546 3.079640 4.808482 5.532099 0.000000 21 H 3.079160 2.554016 4.853753 5.848042 1.745961 22 H 4.804909 4.218434 2.499832 3.066672 5.840204 23 H 4.735361 4.483130 3.074775 2.508139 6.412628 24 H 6.512468 6.383123 2.595938 3.116169 7.260438 25 H 4.578954 4.525985 8.025264 8.584786 3.430760 26 H 7.574268 7.762176 4.024548 3.470092 8.738293 27 H 6.833888 6.975081 4.096024 3.071892 8.401448 28 H 8.167218 7.343628 5.447802 5.809139 9.183592 21 22 23 24 25 21 H 0.000000 22 H 5.206684 0.000000 23 H 6.103310 1.770003 0.000000 24 H 6.947059 2.484049 3.059752 0.000000 25 H 3.568551 8.431214 8.919013 10.305237 0.000000 26 H 8.722607 4.179018 3.702966 2.312583 11.822741 27 H 8.366757 3.753758 2.656976 2.916899 11.241136 28 H 8.300812 3.439932 4.011076 3.484975 11.559967 26 27 28 26 H 0.000000 27 H 1.616941 0.000000 28 H 4.539057 4.423045 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159802 -0.334605 0.322625 2 8 0 0.247385 -1.007288 -0.412569 3 6 0 2.457868 -0.183328 -0.447961 4 8 0 0.962983 0.095014 1.440668 5 6 0 -1.055511 -1.229820 0.175100 6 6 0 3.654338 -0.026106 0.487480 7 6 0 -2.012343 -0.111034 -0.227585 8 6 0 4.913000 0.354042 -0.259015 9 6 0 -3.440789 -0.377463 0.297849 10 8 0 6.018229 0.158716 0.500897 11 8 0 4.968459 0.807347 -1.381658 12 6 0 -4.340987 0.808093 -0.060921 13 7 0 -3.950063 -1.650764 -0.203535 14 8 0 -3.968121 1.947397 0.566001 15 8 0 -5.271475 0.758195 -0.836823 16 1 0 2.582843 -1.036807 -1.120990 17 1 0 2.376377 0.701072 -1.091045 18 1 0 -0.949932 -1.293458 1.261041 19 1 0 -1.390946 -2.189140 -0.219509 20 1 0 3.841311 -0.935652 1.067493 21 1 0 3.448757 0.758186 1.226225 22 1 0 -1.648059 0.842372 0.165593 23 1 0 -2.040329 -0.032151 -1.322441 24 1 0 -3.394112 -0.428852 1.392699 25 1 0 6.772090 0.462478 -0.039704 26 1 0 -4.810145 -1.887093 0.289784 27 1 0 -4.233348 -1.525124 -1.176770 28 1 0 -4.576006 2.645785 0.254813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6917205 0.1603523 0.1563326 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 974.1199626377 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809887254 A.U. after 15 cycles Convg = 0.6843D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003197730 RMS 0.000537063 Step number 67 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.18D-01 RLast= 2.50D-01 DXMaxT set to 1.25D-01 Eigenvalues --- -3.92294 0.00000 0.00033 0.00034 0.00170 Eigenvalues --- 0.00271 0.00395 0.00488 0.00764 0.03367 Eigenvalues --- 0.03520 0.03765 0.03862 0.04050 0.04509 Eigenvalues --- 0.04526 0.04751 0.05016 0.05062 0.05150 Eigenvalues --- 0.05225 0.05388 0.05523 0.05617 0.06098 Eigenvalues --- 0.06460 0.08029 0.08924 0.09541 0.10764 Eigenvalues --- 0.11761 0.12772 0.13152 0.14073 0.14669 Eigenvalues --- 0.16014 0.16056 0.16498 0.16865 0.17638 Eigenvalues --- 0.18859 0.20451 0.21349 0.22133 0.23083 Eigenvalues --- 0.23360 0.24458 0.25333 0.26505 0.27067 Eigenvalues --- 0.28125 0.28302 0.29231 0.32622 0.33700 Eigenvalues --- 0.34189 0.34315 0.34375 0.34451 0.34514 Eigenvalues --- 0.34554 0.34807 0.35378 0.36230 0.37673 Eigenvalues --- 0.38339 0.38887 0.43845 0.44319 0.49858 Eigenvalues --- 0.52746 0.63472 0.74786 0.76768 0.90185 Eigenvalues --- 0.93855 0.95229 1.003891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.922941 Eigenvector: 1 R1 0.04182 R2 -0.09853 R3 0.01289 R4 -0.08803 R5 -0.06551 R6 -0.00218 R7 0.06919 R8 0.01881 R9 0.01252 R10 -0.04723 R11 -0.05352 R12 -0.03479 R13 0.03211 R14 0.08945 R15 -0.05297 R16 0.03401 R17 0.09442 R18 -0.02847 R19 0.04665 R20 -0.24380 R21 0.10048 R22 -0.16222 R23 0.11580 R24 -0.12817 R25 -0.05714 R26 -0.01349 R27 -0.23662 A1 -0.14060 A2 0.10452 A3 0.03452 A4 0.20570 A5 0.13898 A6 -0.04626 A7 -0.10324 A8 0.13072 A9 -0.05374 A10 -0.08528 A11 0.03241 A12 0.06255 A13 -0.04561 A14 -0.03132 A15 -0.05132 A16 0.03517 A17 -0.02033 A18 -0.01092 A19 -0.00261 A20 0.01751 A21 0.01161 A22 0.00724 A23 -0.02472 A24 0.01530 A25 -0.03712 A26 0.01011 A27 0.05226 A28 -0.01555 A29 0.02178 A30 -0.03629 A31 0.01635 A32 -0.03684 A33 -0.02101 A34 0.03814 A35 0.06974 A36 -0.00800 A37 -0.04209 A38 0.01757 A39 -0.27513 A40 0.31519 A41 -0.04184 A42 -0.12153 A43 -0.00941 A44 -0.00055 A45 -0.01361 D1 0.33249 D2 0.10571 D3 -0.26074 D4 -0.03012 D5 -0.21229 D6 -0.03366 D7 0.19696 D8 0.01478 D9 -0.02647 D10 -0.04935 D11 -0.09682 D12 0.10993 D13 0.11022 D14 0.10956 D15 -0.02620 D16 -0.02591 D17 -0.02658 D18 0.03389 D19 0.03418 D20 0.03352 D21 -0.05078 D22 -0.04395 D23 -0.07569 D24 0.02947 D25 0.03630 D26 0.00457 D27 0.01616 D28 0.02300 D29 -0.00874 D30 0.03261 D31 -0.04174 D32 0.01712 D33 -0.05723 D34 0.04077 D35 -0.03358 D36 -0.01540 D37 0.03278 D38 -0.00722 D39 -0.02525 D40 0.02293 D41 -0.01707 D42 -0.04292 D43 0.00526 D44 -0.03474 D45 -0.03707 D46 0.03308 D47 -0.00848 D48 -0.09327 D49 -0.00306 D50 -0.08785 D51 0.01295 D52 -0.07184 D53 0.05148 D54 -0.01716 D55 0.03835 D56 -0.03029 D57 0.04306 D58 -0.02559 D59 -0.08954 D60 -0.01224 Cosine: 0.057 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.05127 1.79489 -0.83359 -1.91596 1.53293 DIIS coeff's: 0.10906 0.26140 Cosine: 0.597 > 0.560 Length: 0.712 GDIIS step was calculated using 7 of the last 17 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.02886930 RMS(Int)= 0.00020799 Iteration 2 RMS(Cart)= 0.00051803 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55324 -0.00102 -0.00275 0.00058 -0.00216 2.55108 R2 2.86695 -0.00027 0.00099 -0.00071 0.00028 2.86723 R3 2.29376 -0.00077 0.00058 -0.00046 0.00012 2.29389 R4 2.73352 0.00039 0.00345 0.00002 0.00347 2.73699 R5 2.88535 0.00056 0.00168 0.00037 0.00206 2.88741 R6 2.06751 -0.00023 -0.00029 0.00002 -0.00027 2.06725 R7 2.07213 0.00033 0.00017 -0.00004 0.00014 2.07226 R8 2.88415 -0.00010 -0.00075 0.00020 -0.00056 2.88359 R9 2.06531 0.00006 -0.00013 -0.00012 -0.00025 2.06506 R10 2.06017 -0.00042 0.00001 -0.00032 -0.00031 2.05986 R11 2.85717 -0.00016 0.00036 0.00009 0.00045 2.85762 R12 2.06892 0.00012 0.00003 0.00044 0.00047 2.06939 R13 2.07278 0.00017 0.00001 0.00013 0.00014 2.07292 R14 2.91993 0.00035 -0.00150 -0.00084 -0.00234 2.91759 R15 2.06688 0.00027 0.00019 0.00047 0.00066 2.06753 R16 2.07502 0.00003 -0.00012 -0.00003 -0.00015 2.07486 R17 2.56136 0.00049 -0.00103 -0.00010 -0.00114 2.56022 R18 2.29030 -0.00010 0.00036 -0.00026 0.00010 2.29041 R19 2.89358 0.00034 0.00107 0.00017 0.00125 2.89482 R20 2.75929 -0.00109 -0.00030 0.00057 0.00026 2.75955 R21 2.07312 0.00040 0.00097 -0.00039 0.00058 2.07370 R22 1.84462 -0.00015 0.00023 0.00016 0.00039 1.84501 R23 2.55642 0.00055 0.00179 -0.00070 0.00109 2.55751 R24 2.29142 -0.00112 -0.00089 0.00004 -0.00085 2.29057 R25 1.92618 -0.00028 -0.00055 0.00018 -0.00037 1.92581 R26 1.93013 -0.00065 -0.00100 -0.00018 -0.00119 1.92895 R27 1.84585 -0.00047 -0.00013 0.00024 0.00010 1.84596 A1 1.92950 0.00167 0.00405 0.00017 0.00422 1.93372 A2 2.17478 -0.00199 -0.00395 0.00088 -0.00306 2.17172 A3 2.17888 0.00031 -0.00008 -0.00107 -0.00115 2.17773 A4 2.05306 -0.00320 -0.00854 0.00178 -0.00675 2.04630 A5 1.94932 0.00003 -0.00155 -0.00035 -0.00190 1.94742 A6 1.90965 0.00002 -0.00070 -0.00035 -0.00104 1.90860 A7 1.89096 -0.00026 -0.00003 0.00023 0.00020 1.89117 A8 1.94732 0.00043 0.00125 -0.00099 0.00025 1.94758 A9 1.91186 -0.00013 -0.00025 0.00068 0.00043 1.91230 A10 1.85136 -0.00012 0.00139 0.00087 0.00227 1.85362 A11 1.92274 0.00042 0.00003 0.00091 0.00093 1.92366 A12 1.90246 0.00010 -0.00044 -0.00257 -0.00302 1.89944 A13 1.83947 0.00007 0.00480 0.00084 0.00562 1.84509 A14 1.94487 -0.00106 -0.00387 -0.00161 -0.00548 1.93938 A15 1.93547 0.00036 0.00212 0.00158 0.00367 1.93914 A16 1.91573 0.00018 -0.00218 0.00092 -0.00126 1.91447 A17 1.95599 0.00030 0.00044 0.00083 0.00126 1.95726 A18 1.95288 -0.00011 -0.00025 0.00068 0.00044 1.95332 A19 1.91706 -0.00007 -0.00173 0.00077 -0.00096 1.91610 A20 1.90527 -0.00006 0.00062 -0.00124 -0.00062 1.90466 A21 1.88470 -0.00014 0.00008 -0.00028 -0.00020 1.88450 A22 1.84338 0.00006 0.00087 -0.00090 -0.00003 1.84336 A23 1.94277 0.00103 0.00095 0.00125 0.00220 1.94497 A24 1.91276 -0.00005 -0.00150 0.00048 -0.00101 1.91174 A25 1.90892 -0.00075 -0.00087 0.00049 -0.00039 1.90853 A26 1.91343 -0.00071 -0.00108 -0.00218 -0.00326 1.91017 A27 1.90486 0.00028 0.00147 0.00063 0.00210 1.90696 A28 1.88000 0.00017 0.00106 -0.00073 0.00032 1.88032 A29 1.94526 0.00028 0.00058 0.00004 0.00061 1.94587 A30 2.20120 -0.00083 -0.00203 -0.00018 -0.00222 2.19898 A31 2.13638 0.00056 0.00150 0.00017 0.00166 2.13804 A32 1.90743 0.00108 0.00590 0.00105 0.00695 1.91438 A33 1.93482 -0.00034 -0.00200 0.00005 -0.00194 1.93288 A34 1.88401 -0.00000 0.00091 0.00053 0.00144 1.88545 A35 1.97108 -0.00075 -0.00454 -0.00043 -0.00497 1.96610 A36 1.87037 -0.00011 0.00021 -0.00118 -0.00097 1.86940 A37 1.89302 0.00015 -0.00029 -0.00003 -0.00032 1.89270 A38 1.84876 0.00028 0.00089 0.00074 0.00163 1.85039 A39 1.96216 -0.00023 0.00000 0.00102 0.00103 1.96319 A40 2.17633 0.00024 0.00006 -0.00188 -0.00182 2.17451 A41 2.14444 -0.00001 0.00005 0.00094 0.00099 2.14543 A42 1.90742 0.00007 -0.00011 0.00240 0.00229 1.90971 A43 1.89300 -0.00048 -0.00188 -0.00023 -0.00211 1.89089 A44 1.82932 0.00015 0.00133 0.00057 0.00189 1.83121 A45 1.85769 0.00008 0.00062 -0.00076 -0.00015 1.85755 D1 -3.13370 0.00065 -0.01140 0.00288 -0.00853 3.14096 D2 0.00057 -0.00001 -0.00860 0.00002 -0.00857 -0.00799 D3 -2.69326 -0.00082 -0.03189 0.00147 -0.03043 -2.72368 D4 -0.52840 -0.00024 -0.03187 -0.00029 -0.03217 -0.56057 D5 1.48265 -0.00051 -0.03060 0.00068 -0.02992 1.45273 D6 0.45568 -0.00015 -0.03470 0.00432 -0.03038 0.42530 D7 2.62054 0.00044 -0.03468 0.00256 -0.03212 2.58842 D8 -1.65160 0.00017 -0.03341 0.00354 -0.02987 -1.68147 D9 1.62144 -0.00108 0.01954 -0.00339 0.01611 1.63755 D10 -0.51762 -0.00009 0.02457 -0.00028 0.02429 -0.49333 D11 -2.57291 -0.00039 0.02476 -0.00054 0.02426 -2.54865 D12 -2.97547 0.00042 0.01244 0.00365 0.01609 -2.95938 D13 1.16091 0.00036 0.01148 0.00415 0.01563 1.17654 D14 -0.88049 0.00040 0.01164 0.00436 0.01601 -0.86449 D15 1.16420 0.00006 0.01356 0.00508 0.01864 1.18284 D16 -0.98261 -0.00000 0.01260 0.00558 0.01818 -0.96443 D17 -3.02401 0.00003 0.01276 0.00579 0.01855 -3.00546 D18 -0.88042 0.00003 0.01125 0.00417 0.01542 -0.86500 D19 -3.02723 -0.00003 0.01029 0.00467 0.01496 -3.01227 D20 1.21455 0.00001 0.01045 0.00488 0.01533 1.22988 D21 3.06678 0.00054 0.01327 0.00018 0.01345 3.08023 D22 -1.09682 0.00029 0.01154 -0.00142 0.01011 -1.08671 D23 0.96049 0.00003 0.01142 -0.00174 0.00968 0.97017 D24 -1.10250 0.00024 0.01015 -0.00352 0.00664 -1.09585 D25 1.01709 -0.00000 0.00842 -0.00512 0.00330 1.02039 D26 3.07440 -0.00027 0.00830 -0.00543 0.00287 3.07727 D27 1.03717 -0.00002 0.00611 -0.00235 0.00376 1.04093 D28 -3.12642 -0.00027 0.00437 -0.00395 0.00042 -3.12600 D29 -1.06911 -0.00053 0.00425 -0.00427 -0.00001 -1.06913 D30 -2.86695 0.00012 0.00526 -0.00709 -0.00184 -2.86879 D31 0.30247 -0.00027 0.00353 -0.00784 -0.00431 0.29816 D32 -0.69348 0.00014 0.00570 -0.00654 -0.00084 -0.69432 D33 2.47594 -0.00025 0.00398 -0.00729 -0.00331 2.47263 D34 1.30249 0.00011 0.00709 -0.00838 -0.00129 1.30120 D35 -1.81127 -0.00028 0.00537 -0.00913 -0.00376 -1.81503 D36 3.08469 0.00028 -0.01972 0.00063 -0.01909 3.06561 D37 -1.01493 -0.00015 -0.02271 0.00087 -0.02184 -1.03677 D38 1.05608 -0.00016 -0.02365 0.00118 -0.02247 1.03361 D39 0.96549 0.00014 -0.01773 0.00068 -0.01705 0.94844 D40 -3.13413 -0.00028 -0.02072 0.00091 -0.01981 3.12925 D41 -1.06312 -0.00030 -0.02166 0.00123 -0.02044 -1.08356 D42 -1.08982 0.00019 -0.01924 0.00246 -0.01678 -1.10660 D43 1.09374 -0.00024 -0.02223 0.00269 -0.01953 1.07420 D44 -3.11844 -0.00025 -0.02317 0.00301 -0.02016 -3.13860 D45 -3.10066 -0.00022 -0.00447 0.00047 -0.00400 -3.10466 D46 0.01431 0.00012 -0.00287 0.00117 -0.00170 0.01261 D47 -1.13486 -0.00069 -0.01225 -0.00478 -0.01703 -1.15189 D48 1.98298 -0.00015 -0.00389 -0.00097 -0.00486 1.97812 D49 2.98597 -0.00052 -0.01086 -0.00532 -0.01617 2.96980 D50 -0.17938 0.00002 -0.00250 -0.00151 -0.00400 -0.18338 D51 0.90242 -0.00019 -0.00795 -0.00426 -0.01221 0.89021 D52 -2.26293 0.00035 0.00041 -0.00044 -0.00004 -2.26297 D53 2.95689 -0.00014 0.00235 0.00443 0.00678 2.96367 D54 -1.34138 -0.00019 0.00285 0.00622 0.00907 -1.33231 D55 -1.17908 0.00046 0.00527 0.00552 0.01079 -1.16829 D56 0.80583 0.00042 0.00576 0.00732 0.01308 0.81891 D57 0.89135 -0.00003 0.00258 0.00377 0.00634 0.89769 D58 2.87626 -0.00008 0.00307 0.00557 0.00864 2.88490 D59 3.10973 0.00038 0.00921 0.00506 0.01428 3.12401 D60 -0.00861 -0.00015 0.00103 0.00137 0.00238 -0.00622 Item Value Threshold Converged? Maximum Force 0.003198 0.002500 NO RMS Force 0.000537 0.001667 YES Maximum Displacement 0.110875 0.010000 NO RMS Displacement 0.028770 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349972 0.000000 3 C 1.517271 2.361955 0.000000 4 O 1.213874 2.269131 2.424153 0.000000 5 C 2.389628 1.448351 3.719407 2.714511 0.000000 6 C 2.518339 3.665392 1.527950 2.848432 4.871289 7 C 3.232248 2.440030 4.486781 3.417528 1.525930 8 C 3.859228 4.871281 2.522518 4.298576 6.193136 9 C 4.597655 3.810975 5.953002 4.559359 2.536598 10 O 4.886879 5.971107 3.702384 5.130028 7.221422 11 O 4.321885 5.151226 2.855427 4.942946 6.545723 12 C 5.633354 4.954682 6.893826 5.546322 3.877559 13 N 5.310055 4.265780 6.594833 5.461550 2.960821 14 O 5.624923 5.252468 6.861989 5.331366 4.334926 15 O 6.631778 5.821203 7.815579 6.661115 4.775700 16 H 2.144526 2.452913 1.093939 3.229033 3.876868 17 H 2.133676 2.801936 1.096595 2.972271 4.130591 18 H 2.485045 2.076920 3.958833 2.342752 1.092784 19 H 3.194912 2.034984 4.350138 3.659862 1.090032 20 H 2.853995 3.909178 2.186985 3.072963 4.999432 21 H 2.684009 4.000004 2.161608 2.565361 5.017449 22 H 3.052560 2.707227 4.280792 3.006780 2.154528 23 H 3.625784 2.653738 4.609811 4.093708 2.155062 24 H 4.664506 4.098986 6.129734 4.362713 2.747575 25 H 5.680752 6.711393 4.384131 5.995324 8.017359 26 H 6.174100 5.195006 7.515398 6.203431 3.824622 27 H 5.729937 4.587434 6.882308 6.033672 3.474988 28 H 6.478894 6.106821 7.641453 6.209792 5.247588 6 7 8 9 10 6 C 0.000000 7 C 5.714148 0.000000 8 C 1.512188 6.943508 0.000000 9 C 7.098010 1.543921 8.398252 0.000000 10 O 2.371353 8.069447 1.354812 9.467207 0.000000 11 O 2.431038 7.135492 1.212031 8.651901 2.251477 12 C 8.049610 2.514711 9.261411 1.531874 10.381329 13 N 7.817414 2.472526 9.103285 1.460290 10.172799 14 O 7.863195 2.966552 9.049710 2.400800 10.121894 15 O 9.057855 3.430204 10.213294 2.433947 11.381800 16 H 2.182042 4.795712 2.858428 6.243330 3.991194 17 H 2.158573 4.552319 2.688689 6.079552 4.008525 18 H 4.823201 2.173533 6.264233 2.816852 7.147852 19 H 5.540275 2.171279 6.810765 2.790349 7.822116 20 H 1.095074 6.064995 2.138035 7.346906 2.501879 21 H 1.096943 5.700594 2.124557 7.012348 2.735999 22 H 5.375280 1.094092 6.581090 2.169189 7.689822 23 H 5.993029 1.097971 7.065194 2.169700 8.284078 24 H 7.093470 2.153268 8.483023 1.097354 9.444991 25 H 3.200654 8.807397 1.875854 10.245606 0.976337 26 H 8.675972 3.353149 10.005499 2.039735 11.034623 27 H 8.213233 2.789935 9.402676 2.027914 10.545459 28 H 8.653483 3.816604 9.773795 3.231346 10.868324 11 12 13 14 15 11 O 0.000000 12 C 9.401610 0.000000 13 N 9.340601 2.490377 0.000000 14 O 9.214837 1.353377 3.677253 0.000000 15 O 10.264416 1.212119 2.812275 2.254802 0.000000 16 H 3.039902 7.276289 6.658347 7.429560 8.105332 17 H 2.601505 6.810197 6.816807 6.699252 7.671382 18 H 6.797740 4.193112 3.369228 4.468896 5.216807 19 H 7.135873 4.221943 2.634337 4.949991 4.929719 20 H 3.208963 8.443568 7.951504 8.334405 9.472886 21 H 3.018948 7.860826 7.898117 7.502365 8.932526 22 H 6.780461 2.699343 3.410194 2.614148 3.753114 23 H 7.078003 2.771795 2.731891 3.383077 3.374433 24 H 8.876749 2.130701 2.085806 2.576948 3.146026 25 H 2.277066 11.107638 10.949018 10.838551 12.074280 26 H 10.291524 2.750499 1.019095 3.925629 2.897810 27 H 9.513995 2.586454 1.020756 3.894461 2.527270 28 H 9.866435 1.879811 4.361941 0.976839 2.289911 16 17 18 19 20 16 H 0.000000 17 H 1.751793 0.000000 18 H 4.262822 4.520879 0.000000 19 H 4.248304 4.824733 1.784678 0.000000 20 H 2.522055 3.080562 4.808054 5.549590 0.000000 21 H 3.078731 2.560642 4.821722 5.835533 1.746198 22 H 4.821014 4.220226 2.495263 3.067902 5.844694 23 H 4.776286 4.502630 3.071523 2.510509 6.440016 24 H 6.513314 6.376185 2.579477 3.107397 7.245172 25 H 4.590416 4.522989 8.015189 8.603516 3.430872 26 H 7.603740 7.770303 4.037029 3.486514 8.759247 27 H 6.874213 6.984231 4.104242 3.095253 8.430351 28 H 8.216600 7.381331 5.435747 5.827830 9.184809 21 22 23 24 25 21 H 0.000000 22 H 5.181942 0.000000 23 H 6.102487 1.770429 0.000000 24 H 6.901576 2.489496 3.060985 0.000000 25 H 3.570159 8.416444 8.940284 10.279288 0.000000 26 H 8.705074 4.178296 3.694485 2.316556 11.837716 27 H 8.354597 3.740286 2.639743 2.916288 11.265752 28 H 8.269006 3.454896 4.054558 3.479691 11.547016 26 27 28 26 H 0.000000 27 H 1.617464 0.000000 28 H 4.523602 4.423624 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162137 -0.351029 -0.310556 2 8 0 -0.247493 -1.032446 0.411610 3 6 0 -2.467789 -0.227805 0.452465 4 8 0 -0.960806 0.106651 -1.416668 5 6 0 1.055460 -1.232867 -0.188281 6 6 0 -3.651524 -0.015189 -0.489977 7 6 0 2.013340 -0.128937 0.250200 8 6 0 -4.912942 0.359824 0.254940 9 6 0 3.435496 -0.363080 -0.303281 10 8 0 -6.011507 0.214164 -0.524453 11 8 0 -4.972367 0.768954 1.394283 12 6 0 4.335166 0.819697 0.068569 13 7 0 3.967101 -1.641610 0.160621 14 8 0 3.957190 1.968473 -0.538947 15 8 0 5.276491 0.755674 0.829517 16 1 0 -2.606396 -1.113584 1.079271 17 1 0 -2.387502 0.623450 1.139080 18 1 0 0.944557 -1.249113 -1.275302 19 1 0 1.394421 -2.208221 0.160946 20 1 0 -3.847752 -0.899287 -1.105649 21 1 0 -3.423110 0.792042 -1.196724 22 1 0 1.641128 0.838632 -0.099526 23 1 0 2.052471 -0.095645 1.346968 24 1 0 3.373540 -0.389721 -1.398560 25 1 0 -6.767973 0.507578 0.018596 26 1 0 4.825909 -1.854906 -0.344857 27 1 0 4.254629 -1.535615 1.134292 28 1 0 4.573892 2.660212 -0.230096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6866883 0.1603837 0.1562396 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 974.0125097200 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.809973617 A.U. after 15 cycles Convg = 0.7061D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000877290 RMS 0.000287994 Step number 68 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.59D-01 RLast= 1.25D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -5.07704 0.00000 0.00033 0.00064 0.00169 Eigenvalues --- 0.00274 0.00297 0.00443 0.00768 0.03079 Eigenvalues --- 0.03422 0.03697 0.03823 0.04027 0.04335 Eigenvalues --- 0.04495 0.04563 0.04830 0.04974 0.05054 Eigenvalues --- 0.05235 0.05242 0.05426 0.05560 0.05666 Eigenvalues --- 0.06406 0.07923 0.08797 0.09411 0.10682 Eigenvalues --- 0.11435 0.12538 0.12899 0.13957 0.14169 Eigenvalues --- 0.15808 0.16056 0.16506 0.16869 0.17410 Eigenvalues --- 0.18433 0.20607 0.21292 0.22121 0.22969 Eigenvalues --- 0.23304 0.24510 0.25301 0.26370 0.27106 Eigenvalues --- 0.28079 0.28224 0.28930 0.30955 0.33663 Eigenvalues --- 0.34121 0.34215 0.34369 0.34433 0.34533 Eigenvalues --- 0.34549 0.34845 0.35006 0.35400 0.37219 Eigenvalues --- 0.38289 0.38587 0.43768 0.44221 0.47102 Eigenvalues --- 0.52784 0.64331 0.74158 0.76686 0.89943 Eigenvalues --- 0.93603 0.94739 0.997641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.077036 Eigenvector: 1 R1 0.04703 R2 -0.09292 R3 0.02629 R4 -0.09347 R5 -0.06653 R6 -0.00118 R7 0.06828 R8 0.01667 R9 0.00570 R10 -0.04323 R11 -0.05300 R12 -0.03715 R13 0.03138 R14 0.09133 R15 -0.05575 R16 0.03386 R17 0.08667 R18 -0.02574 R19 0.04601 R20 -0.24392 R21 0.10501 R22 -0.16652 R23 0.12119 R24 -0.12442 R25 -0.05993 R26 -0.00831 R27 -0.24447 A1 -0.15896 A2 0.12736 A3 0.03012 A4 0.22985 A5 0.13571 A6 -0.04819 A7 -0.10001 A8 0.12809 A9 -0.05156 A10 -0.08178 A11 0.01502 A12 0.07132 A13 -0.03617 A14 -0.02516 A15 -0.05445 A16 0.03209 A17 -0.02516 A18 -0.00815 A19 -0.00298 A20 0.01805 A21 0.01304 A22 0.00804 A23 -0.03275 A24 0.01013 A25 -0.02901 A26 0.01918 A27 0.04936 A28 -0.01636 A29 0.02084 A30 -0.03144 A31 0.01219 A32 -0.03983 A33 -0.01709 A34 0.03426 A35 0.06663 A36 -0.00538 A37 -0.03878 A38 0.01663 A39 -0.28206 A40 0.32021 A41 -0.03915 A42 -0.13305 A43 -0.00896 A44 0.00229 A45 -0.01873 D1 0.31101 D2 0.09657 D3 -0.24830 D4 -0.02546 D5 -0.20281 D6 -0.03346 D7 0.18938 D8 0.01202 D9 -0.02111 D10 -0.04570 D11 -0.09936 D12 0.10401 D13 0.10516 D14 0.10206 D15 -0.02441 D16 -0.02326 D17 -0.02636 D18 0.03148 D19 0.03263 D20 0.02953 D21 -0.05451 D22 -0.04495 D23 -0.07587 D24 0.02869 D25 0.03824 D26 0.00732 D27 0.01388 D28 0.02343 D29 -0.00749 D30 0.03144 D31 -0.03891 D32 0.01653 D33 -0.05383 D34 0.04212 D35 -0.02824 D36 -0.01839 D37 0.02647 D38 -0.00965 D39 -0.02270 D40 0.02216 D41 -0.01396 D42 -0.04282 D43 0.00204 D44 -0.03408 D45 -0.03743 D46 0.02932 D47 0.00283 D48 -0.09320 D49 0.00719 D50 -0.08885 D51 0.01944 D52 -0.07659 D53 0.05136 D54 -0.01967 D55 0.03505 D56 -0.03598 D57 0.04327 D58 -0.02776 D59 -0.09831 D60 -0.00692 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.27150 -0.27150 Cosine: 1.000 > 0.500 Length: 0.993 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.229 Iteration 1 RMS(Cart)= 0.05210937 RMS(Int)= 0.00099901 Iteration 2 RMS(Cart)= 0.00136634 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55108 0.00022 -0.00013 -0.00281 -0.00295 2.54813 R2 2.86723 -0.00034 0.00002 0.00075 0.00077 2.86799 R3 2.29389 -0.00037 0.00001 0.00027 0.00028 2.29417 R4 2.73699 -0.00055 0.00022 0.00517 0.00539 2.74237 R5 2.88741 -0.00011 0.00013 -0.00027 -0.00014 2.88726 R6 2.06725 -0.00007 -0.00002 0.00006 0.00004 2.06729 R7 2.07226 0.00022 0.00001 -0.00049 -0.00048 2.07178 R8 2.88359 -0.00008 -0.00003 -0.00058 -0.00061 2.88298 R9 2.06506 0.00005 -0.00002 0.00068 0.00067 2.06573 R10 2.05986 -0.00027 -0.00002 -0.00106 -0.00108 2.05878 R11 2.85762 -0.00022 0.00003 0.00091 0.00094 2.85856 R12 2.06939 -0.00006 0.00003 0.00037 0.00040 2.06979 R13 2.07292 0.00007 0.00001 -0.00034 -0.00033 2.07259 R14 2.91759 0.00035 -0.00015 -0.00171 -0.00185 2.91574 R15 2.06753 0.00020 0.00004 0.00018 0.00022 2.06775 R16 2.07486 0.00007 -0.00001 0.00031 0.00030 2.07516 R17 2.56022 0.00070 -0.00007 -0.00045 -0.00052 2.55970 R18 2.29041 -0.00007 0.00001 0.00005 0.00005 2.29046 R19 2.89482 0.00019 0.00008 -0.00008 -0.00001 2.89482 R20 2.75955 -0.00085 0.00002 0.00165 0.00166 2.76121 R21 2.07370 0.00022 0.00004 -0.00145 -0.00141 2.07228 R22 1.84501 -0.00036 0.00002 0.00119 0.00122 1.84623 R23 2.55751 0.00007 0.00007 0.00065 0.00072 2.55823 R24 2.29057 -0.00057 -0.00005 0.00004 -0.00001 2.29056 R25 1.92581 -0.00018 -0.00002 0.00067 0.00065 1.92646 R26 1.92895 -0.00022 -0.00007 -0.00018 -0.00025 1.92870 R27 1.84596 -0.00051 0.00001 0.00183 0.00183 1.84779 A1 1.93372 0.00025 0.00026 0.00329 0.00355 1.93727 A2 2.17172 -0.00063 -0.00019 -0.00247 -0.00266 2.16906 A3 2.17773 0.00037 -0.00007 -0.00081 -0.00089 2.17684 A4 2.04630 -0.00088 -0.00042 -0.00474 -0.00516 2.04114 A5 1.94742 0.00036 -0.00012 -0.00073 -0.00085 1.94657 A6 1.90860 -0.00007 -0.00006 0.00102 0.00095 1.90955 A7 1.89117 -0.00029 0.00001 0.00200 0.00202 1.89318 A8 1.94758 0.00034 0.00002 -0.00277 -0.00275 1.94483 A9 1.91230 -0.00018 0.00003 -0.00000 0.00002 1.91232 A10 1.85362 -0.00021 0.00014 0.00069 0.00083 1.85446 A11 1.92366 0.00010 0.00006 0.00542 0.00548 1.92914 A12 1.89944 0.00030 -0.00019 -0.00305 -0.00324 1.89620 A13 1.84509 -0.00023 0.00035 -0.00753 -0.00719 1.83790 A14 1.93938 -0.00057 -0.00034 0.00009 -0.00024 1.93914 A15 1.93914 0.00020 0.00023 0.00375 0.00398 1.94312 A16 1.91447 0.00023 -0.00008 0.00086 0.00076 1.91523 A17 1.95726 0.00003 0.00008 0.00088 0.00096 1.95822 A18 1.95332 -0.00012 0.00003 -0.00055 -0.00052 1.95279 A19 1.91610 0.00001 -0.00006 0.00135 0.00129 1.91738 A20 1.90466 0.00009 -0.00004 -0.00046 -0.00050 1.90416 A21 1.88450 -0.00001 -0.00001 0.00057 0.00056 1.88506 A22 1.84336 0.00001 -0.00000 -0.00191 -0.00191 1.84144 A23 1.94497 0.00028 0.00014 0.00142 0.00155 1.94652 A24 1.91174 0.00001 -0.00006 0.00114 0.00108 1.91282 A25 1.90853 -0.00029 -0.00002 -0.00059 -0.00062 1.90791 A26 1.91017 -0.00018 -0.00020 -0.00275 -0.00295 1.90722 A27 1.90696 0.00017 0.00013 0.00085 0.00098 1.90794 A28 1.88032 -0.00000 0.00002 -0.00011 -0.00009 1.88023 A29 1.94587 0.00013 0.00004 -0.00056 -0.00052 1.94535 A30 2.19898 -0.00025 -0.00014 -0.00053 -0.00067 2.19831 A31 2.13804 0.00012 0.00010 0.00106 0.00117 2.13921 A32 1.91438 0.00014 0.00043 -0.00061 -0.00018 1.91420 A33 1.93288 -0.00023 -0.00012 -0.00011 -0.00023 1.93265 A34 1.88545 0.00012 0.00009 0.00124 0.00133 1.88678 A35 1.96610 0.00013 -0.00031 0.00241 0.00210 1.96821 A36 1.86940 -0.00009 -0.00006 -0.00118 -0.00124 1.86816 A37 1.89270 -0.00007 -0.00002 -0.00183 -0.00185 1.89085 A38 1.85039 0.00006 0.00010 -0.00007 0.00003 1.85042 A39 1.96319 -0.00058 0.00006 0.00110 0.00114 1.96433 A40 2.17451 0.00080 -0.00011 -0.00108 -0.00121 2.17330 A41 2.14543 -0.00022 0.00006 0.00008 0.00013 2.14556 A42 1.90971 -0.00017 0.00014 0.00435 0.00449 1.91420 A43 1.89089 -0.00004 -0.00013 0.00223 0.00209 1.89298 A44 1.83121 -0.00001 0.00012 -0.00026 -0.00015 1.83107 A45 1.85755 0.00013 -0.00001 0.00159 0.00158 1.85913 D1 3.14096 0.00073 -0.00053 -0.00075 -0.00128 3.13968 D2 -0.00799 0.00004 -0.00053 -0.00023 -0.00076 -0.00876 D3 -2.72368 -0.00078 -0.00189 0.00752 0.00563 -2.71806 D4 -0.56057 -0.00015 -0.00200 0.00420 0.00220 -0.55836 D5 1.45273 -0.00059 -0.00186 0.00666 0.00480 1.45753 D6 0.42530 -0.00008 -0.00189 0.00700 0.00511 0.43041 D7 2.58842 0.00055 -0.00200 0.00369 0.00169 2.59011 D8 -1.68147 0.00010 -0.00186 0.00614 0.00429 -1.67718 D9 1.63755 -0.00082 0.00100 -0.09138 -0.09037 1.54718 D10 -0.49333 -0.00038 0.00151 -0.09295 -0.09143 -0.58476 D11 -2.54865 -0.00067 0.00151 -0.08842 -0.08693 -2.63557 D12 -2.95938 0.00035 0.00100 -0.00982 -0.00882 -2.96819 D13 1.17654 0.00030 0.00097 -0.00945 -0.00848 1.16806 D14 -0.86449 0.00036 0.00100 -0.00761 -0.00661 -0.87110 D15 1.18284 -0.00007 0.00116 -0.00860 -0.00744 1.17539 D16 -0.96443 -0.00012 0.00113 -0.00824 -0.00711 -0.97154 D17 -3.00546 -0.00006 0.00115 -0.00639 -0.00524 -3.01070 D18 -0.86500 0.00010 0.00096 -0.00778 -0.00682 -0.87183 D19 -3.01227 0.00005 0.00093 -0.00742 -0.00649 -3.01876 D20 1.22988 0.00011 0.00095 -0.00558 -0.00462 1.22526 D21 3.08023 -0.00000 0.00084 0.00640 0.00724 3.08747 D22 -1.08671 -0.00004 0.00063 0.00464 0.00527 -1.08144 D23 0.97017 -0.00021 0.00060 0.00482 0.00543 0.97560 D24 -1.09585 0.00007 0.00041 0.00625 0.00667 -1.08919 D25 1.02039 0.00003 0.00021 0.00449 0.00469 1.02509 D26 3.07727 -0.00014 0.00018 0.00467 0.00485 3.08212 D27 1.04093 0.00011 0.00023 0.01005 0.01028 1.05121 D28 -3.12600 0.00007 0.00003 0.00828 0.00831 -3.11770 D29 -1.06913 -0.00010 -0.00000 0.00847 0.00846 -1.06066 D30 -2.86879 0.00010 -0.00011 -0.00767 -0.00779 -2.87658 D31 0.29816 -0.00016 -0.00027 -0.00653 -0.00680 0.29136 D32 -0.69432 0.00003 -0.00005 -0.00811 -0.00816 -0.70248 D33 2.47263 -0.00023 -0.00021 -0.00696 -0.00717 2.46546 D34 1.30120 0.00008 -0.00008 -0.01029 -0.01037 1.29083 D35 -1.81503 -0.00018 -0.00023 -0.00914 -0.00938 -1.82441 D36 3.06561 -0.00000 -0.00119 0.01984 0.01865 3.08425 D37 -1.03677 0.00010 -0.00136 0.02241 0.02105 -1.01572 D38 1.03361 -0.00004 -0.00140 0.02088 0.01948 1.05308 D39 0.94844 -0.00007 -0.00106 0.01933 0.01827 0.96672 D40 3.12925 0.00003 -0.00123 0.02191 0.02067 -3.13326 D41 -1.08356 -0.00011 -0.00127 0.02037 0.01910 -1.06445 D42 -1.10660 -0.00007 -0.00104 0.02057 0.01953 -1.08707 D43 1.07420 0.00003 -0.00122 0.02315 0.02193 1.09613 D44 -3.13860 -0.00011 -0.00125 0.02162 0.02036 -3.11824 D45 -3.10466 -0.00010 -0.00025 0.00449 0.00424 -3.10042 D46 0.01261 0.00014 -0.00011 0.00336 0.00326 0.01587 D47 -1.15189 -0.00023 -0.00106 -0.00947 -0.01053 -1.16242 D48 1.97812 -0.00022 -0.00030 0.00053 0.00022 1.97834 D49 2.96980 -0.00013 -0.00101 -0.01059 -0.01159 2.95821 D50 -0.18338 -0.00012 -0.00025 -0.00059 -0.00084 -0.18422 D51 0.89021 -0.00006 -0.00076 -0.00898 -0.00974 0.88047 D52 -2.26297 -0.00005 -0.00000 0.00102 0.00101 -2.26196 D53 2.96367 0.00008 0.00042 0.01287 0.01329 2.97696 D54 -1.33231 -0.00005 0.00056 0.01601 0.01658 -1.31574 D55 -1.16829 0.00018 0.00067 0.01374 0.01441 -1.15388 D56 0.81891 0.00006 0.00081 0.01688 0.01770 0.83661 D57 0.89769 0.00010 0.00039 0.01254 0.01293 0.91062 D58 2.88490 -0.00002 0.00054 0.01568 0.01622 2.90111 D59 3.12401 -0.00006 0.00089 0.01006 0.01096 3.13496 D60 -0.00622 -0.00009 0.00015 0.00027 0.00042 -0.00580 Item Value Threshold Converged? Maximum Force 0.000877 0.002500 YES RMS Force 0.000288 0.001667 YES Maximum Displacement 0.165385 0.010000 NO RMS Displacement 0.052301 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348414 0.000000 3 C 1.517677 2.363925 0.000000 4 O 1.214020 2.266274 2.424094 0.000000 5 C 2.387016 1.451201 3.721415 2.705487 0.000000 6 C 2.517881 3.664502 1.527874 2.847894 4.867757 7 C 3.186091 2.446724 4.464976 3.324271 1.525607 8 C 3.860858 4.872989 2.523682 4.300563 6.193581 9 C 4.560627 3.816607 5.933933 4.479018 2.536860 10 O 4.886362 5.971062 3.703684 5.127991 7.217760 11 O 4.324796 5.154476 2.855464 4.947690 6.550433 12 C 5.581845 4.960456 6.863587 5.437053 3.877989 13 N 5.284563 4.265731 6.585669 5.407324 2.949905 14 O 5.575559 5.269429 6.833316 5.212215 4.347746 15 O 6.578525 5.823824 7.785163 6.551544 4.770429 16 H 2.145590 2.456909 1.093961 3.230022 3.883370 17 H 2.135332 2.807880 1.096340 2.972087 4.137324 18 H 2.501588 2.077313 3.966458 2.375565 1.093138 19 H 3.206306 2.031625 4.359764 3.678482 1.089461 20 H 2.849050 3.902876 2.186705 3.067122 4.988504 21 H 2.687079 4.001985 2.162349 2.568621 5.015490 22 H 2.985250 2.712947 4.243580 2.867218 2.155120 23 H 3.574617 2.662908 4.587124 3.994120 2.154444 24 H 4.639150 4.109027 6.115156 4.300311 2.758115 25 H 5.681846 6.713595 4.386452 5.994933 8.016807 26 H 6.158648 5.201449 7.512802 6.162539 3.823806 27 H 5.685913 4.571723 6.857741 5.958845 3.447715 28 H 6.429241 6.127077 7.614042 6.086759 5.261514 6 7 8 9 10 6 C 0.000000 7 C 5.666349 0.000000 8 C 1.512687 6.912749 0.000000 9 C 7.052399 1.542941 8.367427 0.000000 10 O 2.371134 8.024557 1.354534 9.420580 0.000000 11 O 2.431110 7.125850 1.212059 8.641876 2.251970 12 C 7.981982 2.513744 9.213107 1.531870 10.310569 13 N 7.795359 2.472231 9.090966 1.461171 10.154788 14 O 7.783257 2.972977 8.993482 2.402017 10.032190 15 O 8.993212 3.428778 10.167474 2.433179 11.316802 16 H 2.180030 4.804459 2.853985 6.251604 3.990454 17 H 2.158333 4.541371 2.692734 6.070235 4.010877 18 H 4.823627 2.173340 6.266920 2.814471 7.140629 19 H 5.560486 2.173400 6.826123 2.798963 7.845111 20 H 1.095284 6.009535 2.138260 7.291961 2.503953 21 H 1.096768 5.632452 2.125275 6.947529 2.731336 22 H 5.294874 1.094209 6.526692 2.166242 7.609968 23 H 5.947846 1.098127 7.036819 2.169678 8.247122 24 H 7.049684 2.152858 8.452397 1.096606 9.394139 25 H 3.201160 8.771938 1.876095 10.207958 0.976981 26 H 8.660977 3.355907 9.998654 2.043853 11.021654 27 H 8.177537 2.783182 9.377787 2.030050 10.517626 28 H 8.570798 3.826076 9.716310 3.233843 10.774494 11 12 13 14 15 11 O 0.000000 12 C 9.383017 0.000000 13 N 9.337367 2.492841 0.000000 14 O 9.200390 1.353758 3.679258 0.000000 15 O 10.245371 1.212113 2.814142 2.255214 0.000000 16 H 3.030440 7.283321 6.675715 7.436454 8.117928 17 H 2.607736 6.791900 6.805234 6.695421 7.645679 18 H 6.808572 4.198149 3.347330 4.489789 5.215134 19 H 7.140251 4.224194 2.631080 4.963257 4.923047 20 H 3.207565 8.366434 7.929901 8.234990 9.404950 21 H 3.022408 7.762788 7.859551 7.388594 8.833330 22 H 6.762847 2.703881 3.408868 2.626524 3.760483 23 H 7.066280 2.762255 2.742276 3.377888 3.365877 24 H 8.869186 2.129219 2.084661 2.573073 3.143826 25 H 2.278166 11.048535 10.936748 10.763780 12.020377 26 H 10.293052 2.750540 1.019439 3.924505 2.892231 27 H 9.496813 2.598311 1.020623 3.906456 2.542746 28 H 9.854407 1.881909 4.365300 0.977809 2.292151 16 17 18 19 20 16 H 0.000000 17 H 1.752154 0.000000 18 H 4.253738 4.547726 0.000000 19 H 4.262380 4.820558 1.784981 0.000000 20 H 2.521645 3.080503 4.783677 5.578292 0.000000 21 H 3.078093 2.559593 4.841028 5.857553 1.744959 22 H 4.815759 4.212572 2.497624 3.069729 5.745667 23 H 4.800809 4.475019 3.071394 2.509715 6.400421 24 H 6.515246 6.379030 2.588040 3.132087 7.182847 25 H 4.590070 4.526996 8.011696 8.624361 3.433525 26 H 7.624452 7.765440 4.027663 3.495505 8.743780 27 H 6.883390 6.951758 4.072376 3.063328 8.401032 28 H 8.229601 7.378318 5.457712 5.840190 9.083572 21 22 23 24 25 21 H 0.000000 22 H 5.075618 0.000000 23 H 6.025906 1.770589 0.000000 24 H 6.846762 2.479653 3.060871 0.000000 25 H 3.566514 8.351119 8.911841 10.237470 0.000000 26 H 8.675604 4.179241 3.702085 2.323669 11.829880 27 H 8.297252 3.740488 2.641259 2.917590 11.243773 28 H 8.146848 3.473208 4.052607 3.475740 11.469123 26 27 28 26 H 0.000000 27 H 1.617539 0.000000 28 H 4.520214 4.440062 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140912 -0.345004 -0.295140 2 8 0 -0.252620 -1.117975 0.361877 3 6 0 -2.463099 -0.284552 0.447499 4 8 0 -0.906683 0.230347 -1.338189 5 6 0 1.059906 -1.267543 -0.238866 6 6 0 -3.620263 0.046276 -0.493735 7 6 0 1.995119 -0.159698 0.236036 8 6 0 -4.899010 0.346930 0.256356 9 6 0 3.419589 -0.340455 -0.328657 10 8 0 -5.975419 0.311633 -0.565143 11 8 0 -4.986066 0.617653 1.434583 12 6 0 4.299922 0.835283 0.106407 13 7 0 3.971102 -1.635408 0.063711 14 8 0 3.911692 2.007567 -0.448288 15 8 0 5.242561 0.744498 0.862984 16 1 0 -2.630534 -1.231303 0.969398 17 1 0 -2.390169 0.485431 1.224524 18 1 0 0.950428 -1.250971 -1.326382 19 1 0 1.412317 -2.247715 0.080500 20 1 0 -3.806617 -0.760317 -1.210899 21 1 0 -3.368072 0.924970 -1.099702 22 1 0 1.602473 0.811989 -0.078521 23 1 0 2.036067 -0.164478 1.333390 24 1 0 3.358872 -0.308636 -1.423118 25 1 0 -6.744346 0.552248 -0.012559 26 1 0 4.840275 -1.805493 -0.441129 27 1 0 4.243259 -1.586467 1.046161 28 1 0 4.523107 2.691379 -0.109638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6708486 0.1620206 0.1574514 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 975.4716117912 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810080267 A.U. after 12 cycles Convg = 0.9322D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001673000 RMS 0.000416175 Step number 69 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.33D-01 RLast= 1.77D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -5.42132 0.00000 0.00033 0.00169 0.00195 Eigenvalues --- 0.00277 0.00351 0.00512 0.00763 0.03146 Eigenvalues --- 0.03532 0.03772 0.03838 0.04031 0.04459 Eigenvalues --- 0.04479 0.04760 0.04868 0.05031 0.05112 Eigenvalues --- 0.05223 0.05235 0.05528 0.05591 0.05660 Eigenvalues --- 0.06395 0.07919 0.08878 0.09555 0.11005 Eigenvalues --- 0.11641 0.12528 0.12984 0.14039 0.14217 Eigenvalues --- 0.15937 0.16084 0.16512 0.17064 0.17414 Eigenvalues --- 0.18888 0.20592 0.21339 0.22108 0.22984 Eigenvalues --- 0.23453 0.24525 0.25534 0.26566 0.27054 Eigenvalues --- 0.28162 0.28229 0.29204 0.31562 0.33797 Eigenvalues --- 0.34160 0.34190 0.34367 0.34441 0.34531 Eigenvalues --- 0.34549 0.34825 0.35331 0.35458 0.37217 Eigenvalues --- 0.38327 0.38646 0.43812 0.44307 0.48600 Eigenvalues --- 0.52803 0.63669 0.74855 0.76775 0.89948 Eigenvalues --- 0.93700 0.94955 0.998331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.421319 Eigenvector: 1 R1 0.05184 R2 -0.09377 R3 0.02532 R4 -0.09501 R5 -0.06628 R6 -0.00130 R7 0.06836 R8 0.01668 R9 0.00558 R10 -0.04330 R11 -0.05378 R12 -0.03744 R13 0.03129 R14 0.09189 R15 -0.05498 R16 0.03420 R17 0.08996 R18 -0.02508 R19 0.04612 R20 -0.24635 R21 0.10528 R22 -0.16693 R23 0.12012 R24 -0.12533 R25 -0.06035 R26 -0.00893 R27 -0.24468 A1 -0.15902 A2 0.12720 A3 0.03044 A4 0.23129 A5 0.13523 A6 -0.04761 A7 -0.09935 A8 0.12733 A9 -0.05141 A10 -0.08111 A11 0.01529 A12 0.07167 A13 -0.03593 A14 -0.02629 A15 -0.05447 A16 0.03305 A17 -0.02506 A18 -0.00854 A19 -0.00260 A20 0.01840 A21 0.01278 A22 0.00790 A23 -0.03323 A24 0.01074 A25 -0.02930 A26 0.01904 A27 0.04991 A28 -0.01650 A29 0.02073 A30 -0.03169 A31 0.01261 A32 -0.03904 A33 -0.01831 A34 0.03411 A35 0.06697 A36 -0.00562 A37 -0.03818 A38 0.01625 A39 -0.28163 A40 0.32164 A41 -0.04009 A42 -0.13281 A43 -0.00795 A44 0.00266 A45 -0.01816 D1 0.30855 D2 0.09584 D3 -0.24668 D4 -0.02507 D5 -0.20174 D6 -0.03327 D7 0.18833 D8 0.01166 D9 -0.02203 D10 -0.04598 D11 -0.10027 D12 0.10311 D13 0.10402 D14 0.10108 D15 -0.02402 D16 -0.02312 D17 -0.02606 D18 0.03129 D19 0.03220 D20 0.02926 D21 -0.05449 D22 -0.04501 D23 -0.07596 D24 0.02869 D25 0.03817 D26 0.00722 D27 0.01391 D28 0.02340 D29 -0.00756 D30 0.03165 D31 -0.03842 D32 0.01657 D33 -0.05349 D34 0.04200 D35 -0.02806 D36 -0.01820 D37 0.02676 D38 -0.00947 D39 -0.02295 D40 0.02201 D41 -0.01422 D42 -0.04293 D43 0.00202 D44 -0.03421 D45 -0.03710 D46 0.02940 D47 0.00267 D48 -0.09296 D49 0.00782 D50 -0.08781 D51 0.01941 D52 -0.07622 D53 0.05087 D54 -0.02002 D55 0.03491 D56 -0.03598 D57 0.04327 D58 -0.02762 D59 -0.09934 D60 -0.00567 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.19135 -0.80905 0.17917 0.24838 0.19015 Cosine: 0.976 > 0.500 Length: 1.040 GDIIS step was calculated using 5 of the last 19 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.04384379 RMS(Int)= 0.00094657 Iteration 2 RMS(Cart)= 0.00120100 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54813 0.00095 0.00065 0.00148 0.00213 2.55026 R2 2.86799 -0.00058 -0.00038 -0.00049 -0.00087 2.86712 R3 2.29417 0.00009 0.00023 0.00008 0.00030 2.29447 R4 2.74237 -0.00153 -0.00249 -0.00088 -0.00337 2.73900 R5 2.88726 -0.00006 0.00059 0.00045 0.00104 2.88831 R6 2.06729 -0.00006 -0.00016 -0.00033 -0.00049 2.06680 R7 2.07178 0.00037 0.00001 0.00051 0.00052 2.07230 R8 2.88298 -0.00002 0.00029 0.00023 0.00051 2.88349 R9 2.06573 -0.00004 0.00022 0.00005 0.00028 2.06601 R10 2.05878 -0.00018 -0.00003 0.00007 0.00004 2.05882 R11 2.85856 -0.00051 -0.00033 -0.00123 -0.00155 2.85701 R12 2.06979 -0.00012 0.00004 0.00056 0.00060 2.07039 R13 2.07259 0.00019 0.00011 -0.00035 -0.00023 2.07236 R14 2.91574 0.00074 0.00045 0.00098 0.00144 2.91717 R15 2.06775 -0.00009 -0.00012 -0.00065 -0.00077 2.06698 R16 2.07516 0.00007 -0.00024 0.00013 -0.00010 2.07506 R17 2.55970 0.00084 -0.00041 0.00210 0.00169 2.56139 R18 2.29046 -0.00016 -0.00008 -0.00004 -0.00012 2.29034 R19 2.89482 0.00010 0.00067 -0.00088 -0.00021 2.89460 R20 2.76121 -0.00167 -0.00118 -0.00080 -0.00197 2.75924 R21 2.07228 0.00067 0.00050 0.00088 0.00138 2.07367 R22 1.84623 -0.00093 -0.00045 -0.00023 -0.00068 1.84555 R23 2.55823 -0.00042 -0.00130 -0.00052 -0.00181 2.55642 R24 2.29056 -0.00054 0.00009 0.00034 0.00043 2.29099 R25 1.92646 -0.00051 -0.00037 -0.00033 -0.00070 1.92576 R26 1.92870 -0.00012 -0.00011 0.00002 -0.00009 1.92861 R27 1.84779 -0.00145 -0.00087 -0.00011 -0.00098 1.84681 A1 1.93727 -0.00029 0.00133 0.00048 0.00181 1.93908 A2 2.16906 -0.00013 -0.00226 -0.00109 -0.00335 2.16571 A3 2.17684 0.00041 0.00093 0.00062 0.00155 2.17839 A4 2.04114 -0.00053 -0.00543 -0.00128 -0.00672 2.03443 A5 1.94657 0.00036 -0.00155 -0.00001 -0.00156 1.94501 A6 1.90955 -0.00015 -0.00037 0.00108 0.00070 1.91025 A7 1.89318 -0.00043 0.00048 -0.00196 -0.00148 1.89170 A8 1.94483 0.00054 0.00034 0.00040 0.00075 1.94557 A9 1.91232 -0.00009 0.00011 0.00154 0.00164 1.91396 A10 1.85446 -0.00029 0.00113 -0.00117 -0.00004 1.85442 A11 1.92914 -0.00017 0.00338 0.00069 0.00407 1.93321 A12 1.89620 0.00051 0.00068 0.00163 0.00231 1.89851 A13 1.83790 0.00008 0.00016 -0.00014 0.00002 1.83792 A14 1.93914 -0.00048 -0.00416 -0.00063 -0.00478 1.93436 A15 1.94312 -0.00007 0.00080 -0.00005 0.00077 1.94389 A16 1.91523 0.00018 -0.00067 -0.00143 -0.00208 1.91316 A17 1.95822 -0.00007 -0.00021 0.00094 0.00073 1.95895 A18 1.95279 -0.00010 0.00006 -0.00255 -0.00249 1.95030 A19 1.91738 0.00002 -0.00041 0.00303 0.00262 1.92000 A20 1.90416 0.00013 0.00037 -0.00269 -0.00232 1.90183 A21 1.88506 -0.00003 -0.00021 0.00218 0.00198 1.88703 A22 1.84144 0.00006 0.00041 -0.00088 -0.00046 1.84098 A23 1.94652 0.00022 -0.00016 -0.00019 -0.00035 1.94617 A24 1.91282 -0.00018 -0.00259 0.00057 -0.00202 1.91080 A25 1.90791 -0.00020 0.00024 -0.00014 0.00010 1.90801 A26 1.90722 -0.00001 0.00028 -0.00055 -0.00027 1.90695 A27 1.90794 0.00012 0.00029 0.00013 0.00041 1.90835 A28 1.88023 0.00003 0.00202 0.00020 0.00222 1.88245 A29 1.94535 0.00023 0.00040 -0.00081 -0.00041 1.94494 A30 2.19831 -0.00008 0.00019 0.00082 0.00101 2.19932 A31 2.13921 -0.00014 -0.00057 0.00006 -0.00051 2.13870 A32 1.91420 0.00018 0.00056 0.00193 0.00248 1.91669 A33 1.93265 0.00010 0.00089 0.00004 0.00093 1.93358 A34 1.88678 -0.00008 -0.00120 -0.00143 -0.00263 1.88415 A35 1.96821 -0.00028 -0.00209 -0.00082 -0.00292 1.96529 A36 1.86816 0.00005 0.00056 0.00018 0.00074 1.86890 A37 1.89085 0.00004 0.00130 0.00004 0.00134 1.89219 A38 1.85042 0.00009 0.00027 -0.00023 0.00005 1.85047 A39 1.96433 -0.00108 0.00040 0.00049 0.00091 1.96524 A40 2.17330 0.00121 -0.00079 0.00024 -0.00052 2.17277 A41 2.14556 -0.00012 0.00031 -0.00073 -0.00040 2.14516 A42 1.91420 -0.00093 -0.00199 -0.00160 -0.00357 1.91063 A43 1.89298 -0.00021 -0.00238 0.00217 -0.00020 1.89278 A44 1.83107 0.00026 0.00030 -0.00022 0.00012 1.83118 A45 1.85913 -0.00026 -0.00061 -0.00074 -0.00135 1.85778 D1 3.13968 0.00081 -0.01109 0.00619 -0.00489 3.13478 D2 -0.00876 0.00018 -0.00887 0.00754 -0.00133 -0.01009 D3 -2.71806 -0.00082 -0.00467 0.02309 0.01842 -2.69964 D4 -0.55836 0.00001 -0.00557 0.02437 0.01880 -0.53957 D5 1.45753 -0.00065 -0.00416 0.02248 0.01831 1.47584 D6 0.43041 -0.00018 -0.00690 0.02174 0.01485 0.44526 D7 2.59011 0.00065 -0.00779 0.02302 0.01523 2.60534 D8 -1.67718 -0.00001 -0.00639 0.02113 0.01475 -1.66244 D9 1.54718 -0.00047 -0.05302 -0.00869 -0.06170 1.48548 D10 -0.58476 -0.00010 -0.05045 -0.00941 -0.05986 -0.64462 D11 -2.63557 -0.00060 -0.05010 -0.00847 -0.05858 -2.69415 D12 -2.96819 0.00043 -0.00434 -0.00048 -0.00481 -2.97301 D13 1.16806 0.00039 -0.00472 0.00425 -0.00046 1.16760 D14 -0.87110 0.00036 -0.00500 0.00496 -0.00004 -0.87114 D15 1.17539 -0.00002 -0.00298 -0.00216 -0.00514 1.17025 D16 -0.97154 -0.00006 -0.00336 0.00257 -0.00079 -0.97233 D17 -3.01070 -0.00008 -0.00364 0.00328 -0.00036 -3.01106 D18 -0.87183 0.00007 -0.00465 -0.00192 -0.00657 -0.87840 D19 -3.01876 0.00003 -0.00503 0.00281 -0.00222 -3.02098 D20 1.22526 0.00000 -0.00532 0.00352 -0.00179 1.22347 D21 3.08747 -0.00005 0.00805 0.00261 0.01066 3.09813 D22 -1.08144 -0.00003 0.00655 0.00217 0.00873 -1.07271 D23 0.97560 -0.00021 0.00763 0.00266 0.01030 0.98589 D24 -1.08919 0.00016 0.00841 0.00470 0.01312 -1.07607 D25 1.02509 0.00018 0.00692 0.00427 0.01119 1.03628 D26 3.08212 -0.00000 0.00799 0.00476 0.01275 3.09488 D27 1.05121 0.00000 0.00523 0.00238 0.00761 1.05882 D28 -3.11770 0.00002 0.00374 0.00195 0.00568 -3.11202 D29 -1.06066 -0.00016 0.00481 0.00244 0.00725 -1.05341 D30 -2.87658 0.00012 0.00095 -0.04674 -0.04579 -2.92237 D31 0.29136 -0.00021 0.00013 -0.04966 -0.04953 0.24183 D32 -0.70248 0.00003 0.00116 -0.05134 -0.05018 -0.75265 D33 2.46546 -0.00029 0.00034 -0.05426 -0.05392 2.41155 D34 1.29083 0.00015 0.00173 -0.05260 -0.05087 1.23996 D35 -1.82441 -0.00017 0.00091 -0.05552 -0.05461 -1.87902 D36 3.08425 -0.00000 -0.00660 0.00325 -0.00335 3.08091 D37 -1.01572 -0.00016 -0.00826 0.00360 -0.00466 -1.02038 D38 1.05308 -0.00011 -0.00690 0.00280 -0.00410 1.04899 D39 0.96672 0.00008 -0.00343 0.00304 -0.00040 0.96632 D40 -3.13326 -0.00008 -0.00509 0.00338 -0.00171 -3.13497 D41 -1.06445 -0.00003 -0.00373 0.00258 -0.00115 -1.06560 D42 -1.08707 -0.00003 -0.00620 0.00304 -0.00317 -1.09024 D43 1.09613 -0.00019 -0.00786 0.00338 -0.00448 1.09166 D44 -3.11824 -0.00014 -0.00650 0.00258 -0.00392 -3.12216 D45 -3.10042 -0.00023 -0.00354 -0.00522 -0.00876 -3.10918 D46 0.01587 0.00008 -0.00274 -0.00241 -0.00515 0.01072 D47 -1.16242 0.00017 0.01343 0.00212 0.01555 -1.14686 D48 1.97834 -0.00033 0.01007 0.00178 0.01185 1.99019 D49 2.95821 0.00011 0.01336 0.00122 0.01458 2.97279 D50 -0.18422 -0.00039 0.01000 0.00089 0.01088 -0.17334 D51 0.88047 0.00019 0.01262 0.00154 0.01415 0.89463 D52 -2.26196 -0.00031 0.00925 0.00120 0.01045 -2.25151 D53 2.97696 0.00015 -0.00319 0.01348 0.01029 2.98725 D54 -1.31574 -0.00015 -0.00509 0.01355 0.00845 -1.30729 D55 -1.15388 0.00026 -0.00333 0.01542 0.01210 -1.14178 D56 0.83661 -0.00005 -0.00522 0.01549 0.01026 0.84687 D57 0.91062 0.00017 -0.00305 0.01517 0.01214 0.92276 D58 2.90111 -0.00013 -0.00494 0.01525 0.01030 2.91141 D59 3.13496 -0.00046 -0.00382 -0.00048 -0.00430 3.13066 D60 -0.00580 0.00003 -0.00051 -0.00015 -0.00067 -0.00647 Item Value Threshold Converged? Maximum Force 0.001673 0.002500 YES RMS Force 0.000416 0.001667 YES Maximum Displacement 0.183183 0.010000 NO RMS Displacement 0.043965 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349541 0.000000 3 C 1.517217 2.365904 0.000000 4 O 1.214181 2.265422 2.424782 0.000000 5 C 2.381503 1.449419 3.718320 2.693955 0.000000 6 C 2.516624 3.661971 1.528426 2.850569 4.857450 7 C 3.150797 2.448942 4.447296 3.253203 1.525878 8 C 3.859984 4.872829 2.524083 4.302255 6.186803 9 C 4.529466 3.818164 5.916815 4.411764 2.537415 10 O 4.886037 5.975960 3.709930 5.122635 7.211586 11 O 4.324882 5.151774 2.850589 4.956289 6.546251 12 C 5.539793 4.965344 6.840599 5.344081 3.879830 13 N 5.271088 4.272298 6.584313 5.368147 2.953433 14 O 5.514778 5.262790 6.788221 5.095347 4.343718 15 O 6.544486 5.837104 7.773824 6.464409 4.776161 16 H 2.145506 2.454518 1.093704 3.233139 3.879482 17 H 2.134040 2.817331 1.096613 2.966674 4.141854 18 H 2.512824 2.077550 3.969711 2.396385 1.093284 19 H 3.213475 2.030126 4.366576 3.685715 1.089482 20 H 2.845507 3.891091 2.185670 3.072633 4.968133 21 H 2.687940 4.003860 2.164650 2.570876 5.007795 22 H 2.931149 2.710434 4.209942 2.762144 2.153576 23 H 3.541322 2.671036 4.576200 3.923249 2.154714 24 H 4.606318 4.102832 6.090300 4.237845 2.754640 25 H 5.681272 6.717290 4.390420 5.991717 8.011175 26 H 6.146721 5.208617 7.511280 6.125606 3.829480 27 H 5.665100 4.575903 6.853350 5.907550 3.446525 28 H 6.366683 6.122004 7.568276 5.965101 5.257596 6 7 8 9 10 6 C 0.000000 7 C 5.631149 0.000000 8 C 1.511864 6.890241 0.000000 9 C 7.014393 1.543702 8.341536 0.000000 10 O 2.370825 7.988887 1.355430 9.378518 0.000000 11 O 2.430918 7.124189 1.211996 8.638762 2.252398 12 C 7.930248 2.516473 9.178322 1.531757 10.248597 13 N 7.781450 2.472809 9.085626 1.460128 10.146243 14 O 7.702750 2.967713 8.930322 2.401871 9.930357 15 O 8.953817 3.435986 10.146878 2.432941 11.271018 16 H 2.180856 4.800191 2.852808 6.248004 4.010691 17 H 2.160224 4.535530 2.697900 6.065020 4.012098 18 H 4.817860 2.170262 6.262198 2.804765 7.132190 19 H 5.567649 2.174202 6.832553 2.803423 7.863740 20 H 1.095603 5.964192 2.136077 7.241957 2.518427 21 H 1.096645 5.587968 2.125934 6.898771 2.708923 22 H 5.235774 1.093801 6.484686 2.166411 7.542850 23 H 5.922383 1.098072 7.025615 2.170611 8.226889 24 H 7.001147 2.152090 8.414171 1.097338 9.335374 25 H 3.200608 8.743813 1.876643 10.173978 0.976621 26 H 8.645763 3.355253 9.991308 2.040205 11.009579 27 H 8.161718 2.779469 9.372506 2.028957 10.511135 28 H 8.487097 3.821317 9.651120 3.232496 10.666309 11 12 13 14 15 11 O 0.000000 12 C 9.384155 0.000000 13 N 9.340951 2.489465 0.000000 14 O 9.183796 1.352799 3.677336 0.000000 15 O 10.260179 1.212340 2.808444 2.254312 0.000000 16 H 3.005744 7.281229 6.688654 7.411037 8.132254 17 H 2.620017 6.783306 6.806563 6.669826 7.645638 18 H 6.808811 4.189939 3.339622 4.481512 5.208061 19 H 7.136132 4.229228 2.639938 4.962975 4.931380 20 H 3.194961 8.302150 7.910491 8.138983 9.355428 21 H 3.041257 7.692069 7.835112 7.288430 8.770767 22 H 6.755604 2.706721 3.408531 2.620432 3.768090 23 H 7.073447 2.767394 2.741549 3.371381 3.378761 24 H 8.856066 2.130212 2.085283 2.579911 3.142058 25 H 2.278442 10.999268 10.931846 10.677546 11.987704 26 H 10.295529 2.738158 1.019069 3.919022 2.870810 27 H 9.500019 2.597859 1.020575 3.902967 2.544477 28 H 9.840573 1.879789 4.361131 0.977288 2.289521 16 17 18 19 20 16 H 0.000000 17 H 1.752140 0.000000 18 H 4.245485 4.564611 0.000000 19 H 4.269932 4.824687 1.783811 0.000000 20 H 2.520944 3.081182 4.759523 5.583130 0.000000 21 H 3.079925 2.562941 4.846317 5.865811 1.744810 22 H 4.795966 4.200207 2.495935 3.068856 5.671957 23 H 4.811355 4.468634 3.069591 2.508037 6.370835 24 H 6.496920 6.371649 2.572571 3.133867 7.116214 25 H 4.602712 4.529604 8.004080 8.639029 3.440905 26 H 7.636937 7.766630 4.022312 3.508661 8.722753 27 H 6.899514 6.946076 4.062243 3.065940 8.383767 28 H 8.206658 7.351515 5.449282 5.839363 8.985072 21 22 23 24 25 21 H 0.000000 22 H 5.005562 0.000000 23 H 5.985385 1.771649 0.000000 24 H 6.793135 2.478410 3.060853 0.000000 25 H 3.553378 8.296266 8.898866 10.187078 0.000000 26 H 8.649625 4.176904 3.698965 2.325236 11.821533 27 H 8.266257 3.736636 2.635508 2.918862 11.241400 28 H 8.039798 3.468791 4.046746 3.480895 11.377985 26 27 28 26 H 0.000000 27 H 1.617280 0.000000 28 H 4.510609 4.435071 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123447 -0.332363 -0.279794 2 8 0 -0.255929 -1.181519 0.309789 3 6 0 -2.458358 -0.327400 0.441271 4 8 0 -0.860909 0.338878 -1.256904 5 6 0 1.058902 -1.285664 -0.291201 6 6 0 -3.595348 0.090163 -0.490922 7 6 0 1.981962 -0.189871 0.233679 8 6 0 -4.888767 0.327875 0.254930 9 6 0 3.405483 -0.321960 -0.348692 10 8 0 -5.939863 0.426607 -0.595151 11 8 0 -5.007880 0.445609 1.455298 12 6 0 4.274256 0.843610 0.133968 13 7 0 3.980510 -1.623577 -0.021414 14 8 0 3.855818 2.037314 -0.345661 15 8 0 5.231625 0.727966 0.868707 16 1 0 -2.640183 -1.313626 0.877716 17 1 0 -2.394575 0.373365 1.282355 18 1 0 0.955502 -1.219567 -1.377575 19 1 0 1.422389 -2.275707 -0.017955 20 1 0 -3.769077 -0.652694 -1.277260 21 1 0 -3.329426 1.015481 -1.015994 22 1 0 1.573134 0.789414 -0.031389 23 1 0 2.030217 -0.249308 1.329079 24 1 0 3.333257 -0.239549 -1.440545 25 1 0 -6.721144 0.607921 -0.037912 26 1 0 4.852609 -1.748157 -0.533688 27 1 0 4.252071 -1.618535 0.962356 28 1 0 4.460658 2.710818 0.022648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6676945 0.1633552 0.1583619 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.9186297812 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810127195 A.U. after 13 cycles Convg = 0.4723D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001178898 RMS 0.000328803 Step number 70 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.37D-01 RLast= 1.77D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -5.89568 0.00000 0.00034 0.00168 0.00195 Eigenvalues --- 0.00294 0.00354 0.00596 0.00771 0.03135 Eigenvalues --- 0.03546 0.03753 0.03820 0.04036 0.04467 Eigenvalues --- 0.04497 0.04730 0.04873 0.05031 0.05095 Eigenvalues --- 0.05213 0.05239 0.05499 0.05616 0.05648 Eigenvalues --- 0.06409 0.07914 0.08886 0.09583 0.11021 Eigenvalues --- 0.11583 0.12476 0.12994 0.13975 0.14308 Eigenvalues --- 0.16014 0.16190 0.16528 0.17117 0.17354 Eigenvalues --- 0.19072 0.20629 0.21349 0.22242 0.23048 Eigenvalues --- 0.23570 0.24496 0.25895 0.26701 0.27155 Eigenvalues --- 0.28110 0.28250 0.29291 0.31766 0.33772 Eigenvalues --- 0.34167 0.34253 0.34370 0.34463 0.34533 Eigenvalues --- 0.34545 0.34799 0.35339 0.35556 0.37093 Eigenvalues --- 0.38339 0.38599 0.43813 0.44308 0.48071 Eigenvalues --- 0.52699 0.64303 0.74830 0.76761 0.89927 Eigenvalues --- 0.93693 0.94878 0.999631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.895676 Eigenvector: 1 R1 0.03997 R2 -0.09027 R3 0.02815 R4 -0.08356 R5 -0.06512 R6 -0.00181 R7 0.06827 R8 0.01651 R9 0.00512 R10 -0.04304 R11 -0.05155 R12 -0.03763 R13 0.03092 R14 0.08933 R15 -0.05736 R16 0.03487 R17 0.08358 R18 -0.02373 R19 0.04767 R20 -0.24562 R21 0.10651 R22 -0.16628 R23 0.13096 R24 -0.12777 R25 -0.06042 R26 -0.00953 R27 -0.24491 A1 -0.15846 A2 0.12967 A3 0.02814 A4 0.23392 A5 0.13449 A6 -0.04789 A7 -0.09860 A8 0.12766 A9 -0.05219 A10 -0.08044 A11 0.01525 A12 0.07098 A13 -0.03266 A14 -0.02434 A15 -0.05751 A16 0.03165 A17 -0.02555 A18 -0.00762 A19 -0.00359 A20 0.01768 A21 0.01360 A22 0.00845 A23 -0.03480 A24 0.01099 A25 -0.02902 A26 0.01931 A27 0.05074 A28 -0.01662 A29 0.02042 A30 -0.03430 A31 0.01529 A32 -0.03836 A33 -0.01879 A34 0.03407 A35 0.06608 A36 -0.00528 A37 -0.03790 A38 0.01677 A39 -0.28477 A40 0.32372 A41 -0.03934 A42 -0.13344 A43 -0.01024 A44 0.00279 A45 -0.01784 D1 0.30782 D2 0.09687 D3 -0.24622 D4 -0.02488 D5 -0.20036 D6 -0.03366 D7 0.18768 D8 0.01220 D9 -0.01669 D10 -0.04297 D11 -0.09701 D12 0.10265 D13 0.10402 D14 0.10048 D15 -0.02371 D16 -0.02234 D17 -0.02588 D18 0.03093 D19 0.03231 D20 0.02877 D21 -0.05393 D22 -0.04490 D23 -0.07562 D24 0.02956 D25 0.03859 D26 0.00787 D27 0.01283 D28 0.02186 D29 -0.00886 D30 0.03120 D31 -0.03880 D32 0.01654 D33 -0.05346 D34 0.04266 D35 -0.02734 D36 -0.01822 D37 0.02574 D38 -0.01037 D39 -0.02249 D40 0.02147 D41 -0.01464 D42 -0.04309 D43 0.00087 D44 -0.03523 D45 -0.03781 D46 0.02860 D47 0.00259 D48 -0.09343 D49 0.00830 D50 -0.08772 D51 0.01981 D52 -0.07621 D53 0.05088 D54 -0.02095 D55 0.03492 D56 -0.03691 D57 0.04345 D58 -0.02838 D59 -0.09899 D60 -0.00582 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83286 0.14401 0.08009 -0.05746 -0.06535 DIIS coeff's: 0.08550 -0.14270 0.14204 -0.06373 0.13797 DIIS coeff's: -0.09322 Cosine: 0.934 > 0.500 Length: 1.031 GDIIS step was calculated using 11 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00958893 RMS(Int)= 0.00004570 Iteration 2 RMS(Cart)= 0.00008143 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55026 0.00050 0.00028 0.00039 0.00068 2.55094 R2 2.86712 -0.00043 -0.00024 -0.00025 -0.00049 2.86664 R3 2.29447 -0.00009 -0.00022 -0.00013 -0.00034 2.29413 R4 2.73900 -0.00055 -0.00033 -0.00088 -0.00121 2.73780 R5 2.88831 -0.00037 -0.00018 -0.00050 -0.00068 2.88763 R6 2.06680 -0.00002 0.00013 -0.00009 0.00004 2.06684 R7 2.07230 0.00022 -0.00007 0.00004 -0.00003 2.07227 R8 2.88349 0.00017 0.00006 0.00019 0.00025 2.88374 R9 2.06601 0.00006 -0.00005 0.00006 0.00001 2.06602 R10 2.05882 -0.00020 0.00006 -0.00007 -0.00002 2.05880 R11 2.85701 -0.00018 0.00012 -0.00013 -0.00001 2.85700 R12 2.07039 -0.00013 -0.00011 0.00004 -0.00007 2.07032 R13 2.07236 0.00014 0.00016 0.00002 0.00018 2.07254 R14 2.91717 0.00019 0.00001 -0.00039 -0.00038 2.91679 R15 2.06698 -0.00014 0.00023 0.00015 0.00038 2.06736 R16 2.07506 0.00014 -0.00002 0.00006 0.00004 2.07510 R17 2.56139 0.00027 -0.00023 0.00010 -0.00012 2.56127 R18 2.29034 -0.00018 -0.00005 -0.00004 -0.00009 2.29025 R19 2.89460 0.00026 0.00019 0.00028 0.00046 2.89506 R20 2.75924 -0.00082 -0.00015 -0.00013 -0.00028 2.75896 R21 2.07367 0.00028 -0.00018 -0.00005 -0.00022 2.07344 R22 1.84555 -0.00068 -0.00007 -0.00015 -0.00023 1.84532 R23 2.55642 0.00032 -0.00004 -0.00015 -0.00019 2.55623 R24 2.29099 -0.00067 -0.00009 -0.00021 -0.00030 2.29069 R25 1.92576 -0.00017 0.00006 -0.00003 0.00003 1.92579 R26 1.92861 -0.00012 -0.00001 -0.00017 -0.00018 1.92843 R27 1.84681 -0.00093 -0.00011 -0.00014 -0.00025 1.84655 A1 1.93908 -0.00060 -0.00069 -0.00003 -0.00072 1.93836 A2 2.16571 0.00055 0.00082 -0.00018 0.00064 2.16635 A3 2.17839 0.00005 -0.00014 0.00020 0.00007 2.17846 A4 2.03443 0.00115 0.00193 0.00008 0.00201 2.03644 A5 1.94501 0.00051 0.00040 0.00010 0.00050 1.94551 A6 1.91025 -0.00018 -0.00049 0.00060 0.00011 1.91037 A7 1.89170 -0.00035 0.00033 -0.00078 -0.00045 1.89126 A8 1.94557 0.00044 -0.00012 0.00056 0.00044 1.94601 A9 1.91396 -0.00024 -0.00010 -0.00056 -0.00066 1.91330 A10 1.85442 -0.00024 -0.00004 0.00004 0.00000 1.85442 A11 1.93321 0.00025 -0.00089 0.00013 -0.00076 1.93245 A12 1.89851 0.00011 -0.00051 0.00025 -0.00026 1.89826 A13 1.83792 -0.00014 0.00084 -0.00000 0.00085 1.83876 A14 1.93436 -0.00005 0.00038 -0.00012 0.00026 1.93462 A15 1.94389 -0.00034 -0.00026 -0.00057 -0.00082 1.94306 A16 1.91316 0.00018 0.00044 0.00034 0.00078 1.91393 A17 1.95895 -0.00012 -0.00003 -0.00017 -0.00020 1.95875 A18 1.95030 -0.00002 0.00066 -0.00019 0.00047 1.95078 A19 1.92000 -0.00002 -0.00048 -0.00009 -0.00056 1.91944 A20 1.90183 0.00011 0.00045 0.00047 0.00092 1.90276 A21 1.88703 0.00005 -0.00065 0.00019 -0.00045 1.88658 A22 1.84098 0.00002 0.00001 -0.00020 -0.00020 1.84079 A23 1.94617 -0.00001 0.00010 0.00055 0.00064 1.94681 A24 1.91080 0.00004 0.00033 -0.00016 0.00017 1.91097 A25 1.90801 -0.00014 -0.00010 0.00017 0.00007 1.90808 A26 1.90695 0.00000 0.00007 -0.00048 -0.00041 1.90653 A27 1.90835 0.00015 -0.00003 0.00013 0.00010 1.90845 A28 1.88245 -0.00005 -0.00039 -0.00022 -0.00061 1.88184 A29 1.94494 0.00011 0.00011 0.00014 0.00025 1.94519 A30 2.19932 -0.00011 -0.00002 -0.00007 -0.00008 2.19924 A31 2.13870 0.00001 -0.00011 -0.00006 -0.00016 2.13853 A32 1.91669 -0.00023 -0.00058 0.00030 -0.00028 1.91640 A33 1.93358 -0.00006 0.00004 0.00013 0.00016 1.93374 A34 1.88415 0.00018 0.00020 0.00028 0.00049 1.88464 A35 1.96529 0.00035 0.00046 0.00031 0.00077 1.96605 A36 1.86890 -0.00006 -0.00020 -0.00053 -0.00074 1.86816 A37 1.89219 -0.00019 0.00009 -0.00053 -0.00043 1.89176 A38 1.85047 0.00002 0.00004 -0.00024 -0.00019 1.85027 A39 1.96524 -0.00103 -0.00017 -0.00019 -0.00036 1.96488 A40 2.17277 0.00118 0.00001 0.00037 0.00038 2.17315 A41 2.14516 -0.00015 0.00016 -0.00017 -0.00001 2.14515 A42 1.91063 -0.00032 0.00043 0.00018 0.00061 1.91123 A43 1.89278 -0.00022 -0.00049 -0.00064 -0.00113 1.89165 A44 1.83118 0.00004 0.00004 0.00027 0.00031 1.83149 A45 1.85778 0.00005 0.00001 0.00072 0.00073 1.85851 D1 3.13478 0.00111 0.00048 0.00186 0.00234 3.13712 D2 -0.01009 0.00036 -0.00030 0.00087 0.00057 -0.00952 D3 -2.69964 -0.00088 -0.00638 -0.00234 -0.00872 -2.70836 D4 -0.53957 -0.00009 -0.00660 -0.00113 -0.00774 -0.54730 D5 1.47584 -0.00067 -0.00672 -0.00119 -0.00792 1.46793 D6 0.44526 -0.00012 -0.00560 -0.00134 -0.00694 0.43832 D7 2.60534 0.00066 -0.00583 -0.00013 -0.00596 2.59938 D8 -1.66244 0.00009 -0.00595 -0.00019 -0.00614 -1.66858 D9 1.48548 0.00012 0.01881 -0.00027 0.01854 1.50402 D10 -0.64462 -0.00005 0.01925 -0.00037 0.01888 -0.62574 D11 -2.69415 -0.00024 0.01854 -0.00089 0.01765 -2.67650 D12 -2.97301 0.00037 0.00305 -0.00315 -0.00010 -2.97310 D13 1.16760 0.00034 0.00199 -0.00350 -0.00150 1.16609 D14 -0.87114 0.00034 0.00189 -0.00308 -0.00119 -0.87233 D15 1.17025 -0.00007 0.00348 -0.00439 -0.00092 1.16934 D16 -0.97233 -0.00011 0.00242 -0.00475 -0.00232 -0.97465 D17 -3.01106 -0.00011 0.00231 -0.00432 -0.00201 -3.01307 D18 -0.87840 0.00011 0.00366 -0.00443 -0.00077 -0.87917 D19 -3.02098 0.00007 0.00260 -0.00478 -0.00218 -3.02316 D20 1.22347 0.00007 0.00249 -0.00436 -0.00187 1.22160 D21 3.09813 -0.00016 -0.00035 0.00304 0.00269 3.10082 D22 -1.07271 -0.00014 0.00003 0.00268 0.00271 -1.07000 D23 0.98589 -0.00025 -0.00031 0.00241 0.00210 0.98800 D24 -1.07607 0.00012 -0.00133 0.00336 0.00203 -1.07404 D25 1.03628 0.00014 -0.00096 0.00301 0.00205 1.03832 D26 3.09488 0.00002 -0.00129 0.00274 0.00145 3.09632 D27 1.05882 0.00007 -0.00068 0.00331 0.00263 1.06146 D28 -3.11202 0.00009 -0.00031 0.00296 0.00265 -3.10937 D29 -1.05341 -0.00003 -0.00065 0.00269 0.00205 -1.05137 D30 -2.92237 0.00010 0.00973 -0.00274 0.00699 -2.91538 D31 0.24183 -0.00015 0.01025 -0.00338 0.00687 0.24870 D32 -0.75265 0.00007 0.01089 -0.00276 0.00813 -0.74453 D33 2.41155 -0.00019 0.01141 -0.00340 0.00801 2.41956 D34 1.23996 0.00017 0.01078 -0.00265 0.00813 1.24809 D35 -1.87902 -0.00008 0.01130 -0.00329 0.00801 -1.87101 D36 3.08091 -0.00010 -0.00112 -0.00083 -0.00195 3.07896 D37 -1.02038 0.00014 -0.00093 -0.00013 -0.00106 -1.02144 D38 1.04899 -0.00002 -0.00067 -0.00052 -0.00119 1.04780 D39 0.96632 -0.00015 -0.00165 -0.00066 -0.00231 0.96401 D40 -3.13497 0.00009 -0.00146 0.00005 -0.00141 -3.13639 D41 -1.06560 -0.00006 -0.00120 -0.00035 -0.00155 -1.06715 D42 -1.09024 -0.00018 -0.00121 -0.00018 -0.00139 -1.09162 D43 1.09166 0.00006 -0.00101 0.00052 -0.00049 1.09116 D44 -3.12216 -0.00010 -0.00075 0.00013 -0.00063 -3.12278 D45 -3.10918 -0.00012 0.00147 -0.00026 0.00120 -3.10798 D46 0.01072 0.00013 0.00097 0.00035 0.00132 0.01203 D47 -1.14686 -0.00000 0.00179 0.00064 0.00243 -1.14443 D48 1.99019 -0.00026 0.00132 0.00185 0.00317 1.99336 D49 2.97279 -0.00001 0.00186 0.00003 0.00189 2.97468 D50 -0.17334 -0.00027 0.00138 0.00124 0.00263 -0.17072 D51 0.89463 0.00006 0.00161 0.00084 0.00245 0.89707 D52 -2.25151 -0.00020 0.00114 0.00205 0.00319 -2.24832 D53 2.98725 0.00019 -0.00322 -0.00067 -0.00389 2.98335 D54 -1.30729 -0.00005 -0.00322 -0.00059 -0.00381 -1.31110 D55 -1.14178 0.00010 -0.00363 0.00004 -0.00358 -1.14536 D56 0.84687 -0.00014 -0.00362 0.00012 -0.00350 0.84337 D57 0.92276 0.00012 -0.00355 -0.00077 -0.00432 0.91844 D58 2.91141 -0.00012 -0.00354 -0.00069 -0.00423 2.90718 D59 3.13066 -0.00026 -0.00057 0.00203 0.00145 3.13211 D60 -0.00647 -0.00001 -0.00012 0.00083 0.00072 -0.00575 Item Value Threshold Converged? Maximum Force 0.001179 0.002500 YES RMS Force 0.000329 0.001667 YES Maximum Displacement 0.041376 0.010000 NO RMS Displacement 0.009579 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349899 0.000000 3 C 1.516959 2.365394 0.000000 4 O 1.213999 2.265969 2.424433 0.000000 5 C 2.382730 1.448779 3.718143 2.697018 0.000000 6 C 2.516540 3.663505 1.528067 2.849271 4.860330 7 C 3.161548 2.447890 4.451869 3.274646 1.526009 8 C 3.859676 4.872854 2.523610 4.301721 6.187860 9 C 4.536856 3.817478 5.920026 4.427694 2.537910 10 O 4.885926 5.976440 3.708809 5.122850 7.214160 11 O 4.324388 5.150622 2.850834 4.955611 6.545036 12 C 5.550299 4.964036 6.845327 5.367183 3.880161 13 N 5.276660 4.273617 6.587242 5.378147 2.954742 14 O 5.523289 5.257809 6.790163 5.119748 4.341702 15 O 6.557431 5.838249 7.781240 6.489145 4.778036 16 H 2.145378 2.455866 1.093723 3.231903 3.880101 17 H 2.133473 2.812738 1.096598 2.968134 4.137481 18 H 2.508737 2.076813 3.967901 2.388944 1.093288 19 H 3.211704 2.030206 4.364431 3.683623 1.089472 20 H 2.845213 3.895762 2.185659 3.068226 4.974303 21 H 2.688029 4.004422 2.163998 2.571160 5.010527 22 H 2.945000 2.708380 4.215751 2.793136 2.153966 23 H 3.555522 2.670954 4.583125 3.948505 2.154894 24 H 4.610387 4.101746 6.091890 4.248067 2.755063 25 H 5.680835 6.717004 4.389257 5.991699 8.012595 26 H 6.149837 5.208590 7.512501 6.132221 3.829304 27 H 5.675512 4.580337 6.860391 5.923432 3.450123 28 H 6.376965 6.117960 7.571729 5.991734 5.256336 6 7 8 9 10 6 C 0.000000 7 C 5.640825 0.000000 8 C 1.511862 6.895802 0.000000 9 C 7.022630 1.543501 8.346314 0.000000 10 O 2.370972 7.998430 1.355364 9.387586 0.000000 11 O 2.430821 7.123870 1.211947 8.637890 2.252197 12 C 7.941229 2.516256 9.184702 1.532002 10.261058 13 N 7.787167 2.472657 9.089083 1.459978 10.151420 14 O 7.713029 2.965731 8.935051 2.401708 9.943755 15 O 8.966555 3.437046 10.155287 2.433266 11.284648 16 H 2.180867 4.801686 2.852235 6.249346 4.007412 17 H 2.159414 4.534395 2.697042 6.062862 4.011907 18 H 4.819888 2.170566 6.263354 2.804732 7.135848 19 H 5.566678 2.173725 6.830724 2.804591 7.861274 20 H 1.095566 5.977024 2.136724 7.253702 2.516661 21 H 1.096742 5.600282 2.125667 6.909097 2.712522 22 H 5.249221 1.094001 6.492548 2.166078 7.557280 23 H 5.933331 1.098093 7.032098 2.170523 8.236309 24 H 7.008347 2.152191 8.418464 1.097219 9.344809 25 H 3.200490 8.750683 1.876367 10.180528 0.976500 26 H 8.649589 3.355088 9.993301 2.040500 11.013341 27 H 8.171009 2.780330 9.379241 2.027971 10.519081 28 H 8.498892 3.820296 9.657142 3.232666 10.681456 11 12 13 14 15 11 O 0.000000 12 C 9.382571 0.000000 13 N 9.341620 2.490184 0.000000 14 O 9.177899 1.352696 3.677665 0.000000 15 O 10.261413 1.212181 2.809694 2.254076 0.000000 16 H 3.007741 7.282374 6.690019 7.409575 8.135253 17 H 2.618538 6.781979 6.806806 6.663274 7.648628 18 H 6.807463 4.189617 3.339934 4.479464 5.208567 19 H 7.134447 4.230471 2.642319 4.962085 4.934274 20 H 3.197131 8.316700 7.918077 8.154380 9.370576 21 H 3.038335 7.706702 7.842419 7.302919 8.787523 22 H 6.754488 2.705028 3.408335 2.616487 3.767321 23 H 7.074510 2.767820 2.741318 3.369910 3.381177 24 H 8.854475 2.129781 2.084749 2.579944 3.140866 25 H 2.277979 11.008276 10.935542 10.686534 11.998123 26 H 10.294992 2.741075 1.019082 3.921758 2.874448 27 H 9.504117 2.596333 1.020480 3.901174 2.543599 28 H 9.835333 1.880095 4.362094 0.977153 2.289971 16 17 18 19 20 16 H 0.000000 17 H 1.752145 0.000000 18 H 4.247597 4.557179 0.000000 19 H 4.268218 4.821207 1.784295 0.000000 20 H 2.522186 3.080838 4.766844 5.583681 0.000000 21 H 3.079772 2.560939 4.846057 5.865017 1.744727 22 H 4.798439 4.196976 2.497271 3.068778 5.690119 23 H 4.812348 4.472301 3.069897 2.506778 6.383032 24 H 6.498784 6.366578 2.572542 3.135335 7.128380 25 H 4.599883 4.528984 8.006741 8.636260 3.440057 26 H 7.637152 7.765386 4.020418 3.509638 8.728347 27 H 6.903617 6.951452 4.064342 3.070810 8.393988 28 H 8.205963 7.346842 5.447458 5.839321 9.001586 21 22 23 24 25 21 H 0.000000 22 H 5.022429 0.000000 23 H 6.000479 1.771433 0.000000 24 H 6.800982 2.478928 3.060937 0.000000 25 H 3.555272 8.306876 8.905620 10.194065 0.000000 26 H 8.654758 4.176778 3.699543 2.323692 11.823980 27 H 8.277859 3.736539 2.636727 2.917454 11.247790 28 H 8.056369 3.465475 4.046753 3.480388 11.388476 26 27 28 26 H 0.000000 27 H 1.617410 0.000000 28 H 4.514182 4.433996 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128090 -0.338225 -0.285045 2 8 0 -0.254730 -1.167324 0.324924 3 6 0 -2.459341 -0.318159 0.441958 4 8 0 -0.872355 0.307326 -1.280865 5 6 0 1.059118 -1.283429 -0.274480 6 6 0 -3.600934 0.080097 -0.492466 7 6 0 1.985927 -0.185344 0.239268 8 6 0 -4.890349 0.332972 0.255322 9 6 0 3.408374 -0.325697 -0.343259 10 8 0 -5.947434 0.405621 -0.589845 11 8 0 -5.002026 0.481849 1.452895 12 6 0 4.279216 0.844022 0.126232 13 7 0 3.981573 -1.624878 -0.003984 14 8 0 3.859609 2.033155 -0.363340 15 8 0 5.239030 0.735047 0.858533 16 1 0 -2.638807 -1.294800 0.900427 17 1 0 -2.391330 0.400508 1.267438 18 1 0 0.955831 -1.228346 -1.361483 19 1 0 1.419614 -2.271427 0.009864 20 1 0 -3.778095 -0.677757 -1.263528 21 1 0 -3.337738 0.995177 -1.036708 22 1 0 1.579423 0.792873 -0.034014 23 1 0 2.035128 -0.234595 1.335153 24 1 0 3.335601 -0.254099 -1.435719 25 1 0 -6.725213 0.599982 -0.032319 26 1 0 4.851047 -1.758037 -0.518585 27 1 0 4.257244 -1.608373 0.978417 28 1 0 4.466009 2.710233 -0.004630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6678027 0.1630689 0.1581653 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.6063731803 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810133753 A.U. after 11 cycles Convg = 0.6753D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001079676 RMS 0.000284611 Step number 71 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.75D-01 RLast= 4.41D-02 DXMaxT set to 1.77D-01 Eigenvalues --- -14.50211 0.00000 0.00034 0.00159 0.00202 Eigenvalues --- 0.00302 0.00358 0.00629 0.00811 0.03075 Eigenvalues --- 0.03477 0.03749 0.03814 0.04018 0.04454 Eigenvalues --- 0.04526 0.04704 0.04882 0.05040 0.05087 Eigenvalues --- 0.05210 0.05232 0.05502 0.05571 0.05685 Eigenvalues --- 0.06394 0.07939 0.08917 0.09622 0.11119 Eigenvalues --- 0.11499 0.12355 0.13050 0.14004 0.14364 Eigenvalues --- 0.16045 0.16417 0.16996 0.17222 0.17443 Eigenvalues --- 0.19113 0.20597 0.21348 0.22050 0.23009 Eigenvalues --- 0.23548 0.24249 0.26128 0.26338 0.27090 Eigenvalues --- 0.28070 0.28232 0.29299 0.31568 0.33829 Eigenvalues --- 0.34143 0.34310 0.34388 0.34470 0.34535 Eigenvalues --- 0.34549 0.34693 0.35267 0.35474 0.36593 Eigenvalues --- 0.38361 0.38560 0.43810 0.44306 0.47031 Eigenvalues --- 0.52104 0.62703 0.74876 0.76768 0.89821 Eigenvalues --- 0.93681 0.94656 1.001931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 14.502114 Eigenvector: 1 R1 -0.00817 R2 -0.07685 R3 0.04846 R4 -0.04557 R5 -0.05288 R6 0.00041 R7 0.06768 R8 0.00522 R9 0.00180 R10 -0.03666 R11 -0.04664 R12 -0.03814 R13 0.02824 R14 0.09846 R15 -0.06495 R16 0.03336 R17 0.06782 R18 -0.01596 R19 0.04036 R20 -0.25444 R21 0.11357 R22 -0.15942 R23 0.15581 R24 -0.10994 R25 -0.06366 R26 -0.00118 R27 -0.24102 A1 -0.15893 A2 0.13046 A3 0.02747 A4 0.21901 A5 0.12945 A6 -0.04683 A7 -0.09569 A8 0.12891 A9 -0.04845 A10 -0.08436 A11 -0.00196 A12 0.08016 A13 -0.02961 A14 -0.02073 A15 -0.04848 A16 0.02388 A17 -0.02307 A18 -0.00613 A19 -0.00449 A20 0.01180 A21 0.01489 A22 0.00987 A23 -0.05246 A24 0.01201 A25 -0.02383 A26 0.02949 A27 0.05483 A28 -0.01891 A29 0.01419 A30 -0.03282 A31 0.02000 A32 -0.03664 A33 -0.01816 A34 0.02938 A35 0.05993 A36 -0.00022 A37 -0.03426 A38 0.02027 A39 -0.28792 A40 0.32322 A41 -0.03567 A42 -0.14836 A43 -0.00058 A44 0.00150 A45 -0.02958 D1 0.30598 D2 0.09603 D3 -0.24423 D4 -0.02381 D5 -0.20171 D6 -0.03289 D7 0.18754 D8 0.00963 D9 -0.02439 D10 -0.05014 D11 -0.10133 D12 0.10003 D13 0.10620 D14 0.10056 D15 -0.02535 D16 -0.01918 D17 -0.02482 D18 0.03110 D19 0.03728 D20 0.03164 D21 -0.05862 D22 -0.04760 D23 -0.07746 D24 0.02732 D25 0.03834 D26 0.00849 D27 0.00948 D28 0.02050 D29 -0.00935 D30 0.03098 D31 -0.03751 D32 0.01564 D33 -0.05285 D34 0.04110 D35 -0.02739 D36 -0.01518 D37 0.02256 D38 -0.01163 D39 -0.01616 D40 0.02159 D41 -0.01261 D42 -0.04221 D43 -0.00447 D44 -0.03866 D45 -0.03939 D46 0.02553 D47 0.00596 D48 -0.10077 D49 0.01398 D50 -0.09275 D51 0.02137 D52 -0.08535 D53 0.05316 D54 -0.02266 D55 0.03544 D56 -0.04039 D57 0.04887 D58 -0.02696 D59 -0.11038 D60 -0.00655 Cosine: 0.338 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.66539 -0.47174 -0.20266 0.05088 -0.07893 DIIS coeff's: -0.01514 -0.01159 0.02697 -0.15645 0.09779 DIIS coeff's: 0.01192 0.08357 Cosine: 0.560 > 0.500 Length: 3.239 GDIIS step was calculated using 12 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01964699 RMS(Int)= 0.00016592 Iteration 2 RMS(Cart)= 0.00024553 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55094 0.00025 0.00070 0.00034 0.00104 2.55198 R2 2.86664 -0.00031 -0.00048 0.00000 -0.00047 2.86616 R3 2.29413 0.00006 -0.00024 -0.00008 -0.00032 2.29380 R4 2.73780 -0.00038 -0.00084 -0.00026 -0.00110 2.73670 R5 2.88763 -0.00018 -0.00039 0.00008 -0.00031 2.88732 R6 2.06684 -0.00001 0.00001 0.00001 0.00002 2.06686 R7 2.07227 0.00024 0.00012 0.00002 0.00015 2.07241 R8 2.88374 0.00008 0.00004 0.00015 0.00020 2.88393 R9 2.06602 0.00002 -0.00011 0.00003 -0.00008 2.06594 R10 2.05880 -0.00016 0.00010 0.00000 0.00010 2.05890 R11 2.85700 -0.00018 -0.00025 0.00002 -0.00023 2.85677 R12 2.07032 -0.00014 0.00001 -0.00004 -0.00003 2.07029 R13 2.07254 0.00011 0.00008 0.00001 0.00009 2.07263 R14 2.91679 0.00026 0.00003 -0.00035 -0.00032 2.91647 R15 2.06736 -0.00017 0.00024 0.00003 0.00028 2.06764 R16 2.07510 0.00012 0.00007 -0.00001 0.00005 2.07515 R17 2.56127 0.00033 0.00039 -0.00002 0.00037 2.56163 R18 2.29025 -0.00007 -0.00007 0.00000 -0.00006 2.29019 R19 2.89506 0.00018 0.00005 0.00032 0.00037 2.89544 R20 2.75896 -0.00073 -0.00048 0.00032 -0.00016 2.75880 R21 2.07344 0.00037 0.00012 0.00003 0.00015 2.07359 R22 1.84532 -0.00055 -0.00023 -0.00000 -0.00023 1.84509 R23 2.55623 0.00042 0.00005 -0.00002 0.00003 2.55626 R24 2.29069 -0.00043 -0.00029 0.00003 -0.00026 2.29043 R25 1.92579 -0.00019 -0.00009 0.00003 -0.00006 1.92573 R26 1.92843 -0.00002 -0.00016 0.00009 -0.00007 1.92836 R27 1.84655 -0.00083 -0.00029 -0.00000 -0.00030 1.84625 A1 1.93836 -0.00051 -0.00067 -0.00034 -0.00101 1.93735 A2 2.16635 0.00037 0.00061 -0.00009 0.00052 2.16686 A3 2.17846 0.00014 0.00005 0.00044 0.00049 2.17895 A4 2.03644 0.00063 0.00173 -0.00023 0.00150 2.03794 A5 1.94551 0.00048 0.00054 0.00046 0.00100 1.94651 A6 1.91037 -0.00018 0.00013 -0.00032 -0.00019 1.91018 A7 1.89126 -0.00035 -0.00078 -0.00014 -0.00091 1.89035 A8 1.94601 0.00042 0.00050 0.00021 0.00071 1.94672 A9 1.91330 -0.00017 0.00002 0.00019 0.00020 1.91351 A10 1.85442 -0.00027 -0.00051 -0.00045 -0.00096 1.85346 A11 1.93245 0.00005 -0.00206 0.00005 -0.00201 1.93044 A12 1.89826 0.00025 0.00017 0.00017 0.00034 1.89859 A13 1.83876 -0.00011 0.00190 -0.00002 0.00188 1.84064 A14 1.93462 -0.00011 0.00056 -0.00023 0.00033 1.93495 A15 1.94306 -0.00018 -0.00071 0.00011 -0.00062 1.94245 A16 1.91393 0.00011 0.00024 -0.00007 0.00017 1.91410 A17 1.95875 -0.00007 -0.00000 0.00014 0.00014 1.95889 A18 1.95078 -0.00002 -0.00025 0.00030 0.00005 1.95082 A19 1.91944 -0.00001 0.00014 -0.00004 0.00010 1.91954 A20 1.90276 0.00006 0.00029 -0.00009 0.00020 1.90296 A21 1.88658 0.00003 0.00009 -0.00017 -0.00008 1.88650 A22 1.84079 0.00003 -0.00027 -0.00017 -0.00045 1.84034 A23 1.94681 -0.00010 0.00049 -0.00004 0.00045 1.94726 A24 1.91097 0.00003 0.00048 -0.00008 0.00040 1.91137 A25 1.90808 -0.00011 0.00003 -0.00013 -0.00010 1.90798 A26 1.90653 0.00006 -0.00031 0.00027 -0.00004 1.90650 A27 1.90845 0.00017 0.00005 0.00006 0.00011 1.90856 A28 1.88184 -0.00005 -0.00079 -0.00008 -0.00087 1.88097 A29 1.94519 0.00008 0.00016 -0.00008 0.00008 1.94527 A30 2.19924 -0.00012 -0.00007 0.00017 0.00010 2.19934 A31 2.13853 0.00005 -0.00007 -0.00010 -0.00017 2.13836 A32 1.91640 -0.00008 0.00035 0.00030 0.00065 1.91705 A33 1.93374 -0.00009 -0.00011 0.00003 -0.00007 1.93367 A34 1.88464 0.00012 0.00023 0.00016 0.00038 1.88502 A35 1.96605 0.00020 0.00037 -0.00016 0.00021 1.96626 A36 1.86816 -0.00004 -0.00051 -0.00047 -0.00099 1.86717 A37 1.89176 -0.00011 -0.00034 0.00013 -0.00021 1.89155 A38 1.85027 0.00006 -0.00008 -0.00002 -0.00010 1.85017 A39 1.96488 -0.00098 -0.00061 -0.00010 -0.00072 1.96416 A40 2.17315 0.00108 0.00072 -0.00007 0.00065 2.17380 A41 2.14515 -0.00010 -0.00009 0.00017 0.00008 2.14523 A42 1.91123 -0.00042 0.00015 0.00017 0.00031 1.91155 A43 1.89165 0.00004 -0.00030 0.00074 0.00045 1.89210 A44 1.83149 -0.00002 0.00028 -0.00010 0.00018 1.83167 A45 1.85851 -0.00006 0.00033 -0.00002 0.00031 1.85882 D1 3.13712 0.00099 0.00355 -0.00010 0.00345 3.14057 D2 -0.00952 0.00031 0.00216 -0.00010 0.00206 -0.00745 D3 -2.70836 -0.00081 -0.00845 -0.00428 -0.01274 -2.72110 D4 -0.54730 -0.00006 -0.00735 -0.00393 -0.01127 -0.55858 D5 1.46793 -0.00067 -0.00830 -0.00471 -0.01301 1.45492 D6 0.43832 -0.00011 -0.00706 -0.00428 -0.01134 0.42698 D7 2.59938 0.00063 -0.00595 -0.00393 -0.00987 2.58950 D8 -1.66858 0.00003 -0.00690 -0.00471 -0.01161 -1.68019 D9 1.50402 -0.00007 0.03897 0.00005 0.03900 1.54303 D10 -0.62574 -0.00012 0.03947 0.00019 0.03965 -0.58609 D11 -2.67650 -0.00032 0.03809 0.00019 0.03830 -2.63820 D12 -2.97310 0.00034 0.00162 -0.00023 0.00139 -2.97172 D13 1.16609 0.00034 0.00143 -0.00044 0.00099 1.16708 D14 -0.87233 0.00033 0.00183 -0.00038 0.00145 -0.87088 D15 1.16934 -0.00008 0.00069 -0.00029 0.00040 1.16974 D16 -0.97465 -0.00008 0.00050 -0.00050 0.00000 -0.97465 D17 -3.01307 -0.00009 0.00090 -0.00044 0.00046 -3.01261 D18 -0.87917 0.00010 0.00100 0.00002 0.00102 -0.87815 D19 -3.02316 0.00010 0.00082 -0.00019 0.00062 -3.02254 D20 1.22160 0.00009 0.00121 -0.00013 0.00108 1.22269 D21 3.10082 -0.00018 -0.00025 0.00091 0.00066 3.10148 D22 -1.07000 -0.00014 0.00001 0.00117 0.00118 -1.06882 D23 0.98800 -0.00025 -0.00065 0.00095 0.00030 0.98830 D24 -1.07404 0.00010 -0.00105 0.00101 -0.00004 -1.07408 D25 1.03832 0.00014 -0.00079 0.00126 0.00048 1.03880 D26 3.09632 0.00002 -0.00145 0.00105 -0.00040 3.09592 D27 1.06146 0.00004 -0.00086 0.00083 -0.00003 1.06143 D28 -3.10937 0.00008 -0.00060 0.00109 0.00049 -3.10888 D29 -1.05137 -0.00004 -0.00126 0.00088 -0.00038 -1.05175 D30 -2.91538 0.00009 -0.00296 0.00029 -0.00267 -2.91805 D31 0.24870 -0.00013 -0.00383 0.00054 -0.00329 0.24541 D32 -0.74453 0.00006 -0.00307 0.00070 -0.00237 -0.74690 D33 2.41956 -0.00017 -0.00394 0.00095 -0.00299 2.41657 D34 1.24809 0.00013 -0.00320 0.00036 -0.00284 1.24526 D35 -1.87101 -0.00009 -0.00407 0.00061 -0.00345 -1.87446 D36 3.07896 -0.00005 -0.00263 0.00049 -0.00214 3.07681 D37 -1.02144 0.00009 -0.00199 0.00053 -0.00146 -1.02290 D38 1.04780 -0.00003 -0.00233 0.00080 -0.00153 1.04627 D39 0.96401 -0.00007 -0.00335 0.00044 -0.00291 0.96110 D40 -3.13639 0.00007 -0.00270 0.00047 -0.00223 -3.13862 D41 -1.06715 -0.00005 -0.00304 0.00075 -0.00230 -1.06944 D42 -1.09162 -0.00014 -0.00225 0.00034 -0.00191 -1.09353 D43 1.09116 -0.00000 -0.00160 0.00038 -0.00122 1.08994 D44 -3.12278 -0.00012 -0.00194 0.00065 -0.00129 -3.12407 D45 -3.10798 -0.00012 -0.00022 0.00024 0.00002 -3.10796 D46 0.01203 0.00010 0.00061 0.00000 0.00061 0.01265 D47 -1.14443 -0.00001 -0.00145 0.00226 0.00081 -1.14362 D48 1.99336 -0.00029 -0.00086 0.00292 0.00205 1.99542 D49 2.97468 0.00002 -0.00185 0.00211 0.00026 2.97494 D50 -0.17072 -0.00027 -0.00126 0.00277 0.00151 -0.16921 D51 0.89707 0.00006 -0.00130 0.00234 0.00105 0.89812 D52 -2.24832 -0.00022 -0.00071 0.00300 0.00229 -2.24603 D53 2.98335 0.00015 0.00133 -0.00032 0.00101 2.98436 D54 -1.31110 -0.00006 0.00158 0.00005 0.00162 -1.30947 D55 -1.14536 0.00013 0.00198 -0.00002 0.00196 -1.14341 D56 0.84337 -0.00009 0.00222 0.00035 0.00257 0.84594 D57 0.91844 0.00013 0.00133 -0.00062 0.00071 0.91915 D58 2.90718 -0.00009 0.00157 -0.00025 0.00132 2.90850 D59 3.13211 -0.00029 0.00094 0.00114 0.00209 3.13420 D60 -0.00575 -0.00002 0.00038 0.00049 0.00087 -0.00488 Item Value Threshold Converged? Maximum Force 0.001080 0.002500 YES RMS Force 0.000285 0.001667 YES Maximum Displacement 0.080056 0.010000 NO RMS Displacement 0.019610 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350448 0.000000 3 C 1.516709 2.364803 0.000000 4 O 1.213829 2.266622 2.424365 0.000000 5 C 2.383789 1.448197 3.717770 2.699537 0.000000 6 C 2.517055 3.666305 1.527904 2.848291 4.864444 7 C 3.181940 2.445800 4.461090 3.315193 1.526112 8 C 3.859745 4.873660 2.523491 4.301513 6.189610 9 C 4.551626 3.816010 5.927110 4.459104 2.538244 10 O 4.886612 5.980179 3.709159 5.121521 7.219554 11 O 4.324008 5.147876 2.850510 4.957026 6.542536 12 C 5.573444 4.962514 6.857751 5.415920 3.880883 13 N 5.285229 4.273574 6.591053 5.395260 2.955854 14 O 5.548329 5.254199 6.803425 5.176766 4.340662 15 O 6.582586 5.838467 7.795811 6.539078 4.780161 16 H 2.145030 2.457688 1.093735 3.229998 3.881133 17 H 2.132638 2.805350 1.096674 2.971465 4.130377 18 H 2.499158 2.076521 3.963392 2.369531 1.093247 19 H 3.206595 2.031158 4.360798 3.674730 1.089525 20 H 2.846436 3.903541 2.185537 3.064468 4.984213 21 H 2.688379 4.005460 2.163964 2.571763 5.013307 22 H 2.973588 2.705896 4.229217 2.854674 2.154459 23 H 3.580593 2.668605 4.595144 3.995015 2.154932 24 H 4.619827 4.100570 6.096706 4.269383 2.755121 25 H 5.681110 6.719284 4.389348 5.990763 8.016224 26 H 6.157058 5.208886 7.515888 6.146694 3.830654 27 H 5.687511 4.579196 6.865466 5.947831 3.450523 28 H 6.405253 6.115333 7.587905 6.053571 5.256108 6 7 8 9 10 6 C 0.000000 7 C 5.660396 0.000000 8 C 1.511740 6.907770 0.000000 9 C 7.040076 1.543331 8.357259 0.000000 10 O 2.371089 8.016480 1.355558 9.405149 0.000000 11 O 2.430744 7.126243 1.211915 8.639592 2.252238 12 C 7.967894 2.516852 9.202378 1.532198 10.287241 13 N 7.796154 2.472389 9.094444 1.459893 10.160347 14 O 7.745295 2.965374 8.956262 2.401315 9.976455 15 O 8.994009 3.438623 10.174271 2.433734 11.311055 16 H 2.181238 4.803308 2.852931 6.250886 4.009439 17 H 2.159475 4.533834 2.696768 6.060718 4.011649 18 H 4.820725 2.170861 6.263204 2.805483 7.140854 19 H 5.562457 2.173416 6.827178 2.804545 7.858472 20 H 1.095552 6.002647 2.136752 7.278150 2.517756 21 H 1.096789 5.625992 2.125536 6.931504 2.711267 22 H 5.278827 1.094147 6.510939 2.166010 7.584763 23 H 5.954052 1.098122 7.044929 2.170474 8.253628 24 H 7.024387 2.152387 8.428748 1.097298 9.363003 25 H 3.200402 8.764406 1.876382 10.194010 0.976381 26 H 8.658518 3.355002 9.998840 2.040616 11.022942 27 H 8.181029 2.779600 9.384857 2.028180 10.527504 28 H 8.535078 3.820868 9.681894 3.232473 10.718202 11 12 13 14 15 11 O 0.000000 12 C 9.387723 0.000000 13 N 9.342009 2.490450 0.000000 14 O 9.182872 1.352712 3.677500 0.000000 15 O 10.268976 1.212045 2.810610 2.254020 0.000000 16 H 3.007102 7.284834 6.688737 7.413254 8.137537 17 H 2.618495 6.783905 6.807240 6.661060 7.656016 18 H 6.802711 4.190005 3.341800 4.477733 5.209951 19 H 7.130891 4.231293 2.643196 4.961291 4.936842 20 H 3.196531 8.350579 7.929621 8.197599 9.402507 21 H 3.039341 7.743029 7.855271 7.346109 8.826275 22 H 6.758548 2.704432 3.408214 2.614897 3.767167 23 H 7.078608 2.769515 2.740589 3.371107 3.384416 24 H 8.855104 2.129260 2.084579 2.578913 3.139980 25 H 2.277866 11.028887 10.942138 10.712205 12.019308 26 H 10.295322 2.740694 1.019050 3.921504 2.873575 27 H 9.504868 2.598002 1.020443 3.902352 2.547034 28 H 9.843012 1.880204 4.362288 0.976995 2.290239 16 17 18 19 20 16 H 0.000000 17 H 1.751587 0.000000 18 H 4.251991 4.542118 0.000000 19 H 4.265558 4.817668 1.784410 0.000000 20 H 2.522694 3.080875 4.779157 5.579833 0.000000 21 H 3.080087 2.561534 4.839441 5.859737 1.744456 22 H 4.803649 4.193577 2.498219 3.068932 5.729840 23 H 4.810430 4.479973 3.070067 2.506443 6.404993 24 H 6.502906 6.359082 2.573079 3.134673 7.155316 25 H 4.601547 4.528435 8.010147 8.633462 3.440746 26 H 7.636751 7.764559 4.022822 3.510643 8.740863 27 H 6.899236 6.955910 4.065464 3.071098 8.403784 28 H 8.210532 7.348311 5.445950 5.839525 9.047898 21 22 23 24 25 21 H 0.000000 22 H 5.060209 0.000000 23 H 6.031545 1.771015 0.000000 24 H 6.818042 2.480063 3.061174 0.000000 25 H 3.554219 8.328042 8.918712 10.208239 0.000000 26 H 8.666629 4.176948 3.698843 2.323952 11.831248 27 H 8.295158 3.735632 2.635354 2.917640 11.253655 28 H 8.105590 3.464401 4.049594 3.478760 11.417852 26 27 28 26 H 0.000000 27 H 1.617466 0.000000 28 H 4.513631 4.436251 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137567 -0.347677 -0.293653 2 8 0 -0.252238 -1.137565 0.351313 3 6 0 -2.461784 -0.299979 0.444303 4 8 0 -0.895629 0.247711 -1.323391 5 6 0 1.058727 -1.273278 -0.248877 6 6 0 -3.613731 0.057530 -0.493619 7 6 0 1.993171 -0.173556 0.247555 8 6 0 -4.895454 0.340307 0.256435 9 6 0 3.413843 -0.330537 -0.334611 10 8 0 -5.961234 0.379680 -0.580285 11 8 0 -4.995251 0.536102 1.448258 12 6 0 4.292131 0.842066 0.113992 13 7 0 3.980579 -1.627190 0.024260 14 8 0 3.876856 2.024967 -0.394064 15 8 0 5.253927 0.740362 0.844511 16 1 0 -2.634077 -1.256822 0.945325 17 1 0 -2.386492 0.452153 1.238861 18 1 0 0.953797 -1.233548 -1.336351 19 1 0 1.414139 -2.259037 0.049498 20 1 0 -3.797790 -0.731984 -1.230521 21 1 0 -3.357739 0.949215 -1.078695 22 1 0 1.592286 0.803452 -0.038638 23 1 0 2.043462 -0.207100 1.344012 24 1 0 3.340238 -0.275830 -1.428070 25 1 0 -6.733165 0.596282 -0.023036 26 1 0 4.849089 -1.772932 -0.488491 27 1 0 4.256466 -1.597649 1.006257 28 1 0 4.488273 2.704820 -0.049844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6697078 0.1623844 0.1576887 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 975.9043025634 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810121788 A.U. after 12 cycles Convg = 0.3166D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000968410 RMS 0.000262014 Step number 72 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.72D+00 RLast= 7.45D-02 DXMaxT set to 8.84D-02 Eigenvalues --- 0.00000 0.00037 0.00134 0.00197 0.00316 Eigenvalues --- 0.00356 0.00651 0.00778 0.03044 0.03442 Eigenvalues --- 0.03755 0.03806 0.04010 0.04400 0.04540 Eigenvalues --- 0.04715 0.04972 0.05049 0.05118 0.05210 Eigenvalues --- 0.05259 0.05528 0.05548 0.05731 0.06398 Eigenvalues --- 0.07947 0.08901 0.09612 0.11088 0.11483 Eigenvalues --- 0.12224 0.13104 0.13973 0.14353 0.16060 Eigenvalues --- 0.16422 0.16954 0.17046 0.17376 0.19039 Eigenvalues --- 0.20347 0.21216 0.21743 0.22879 0.23368 Eigenvalues --- 0.24105 0.26074 0.26249 0.27070 0.28062 Eigenvalues --- 0.28316 0.29393 0.31596 0.33827 0.34118 Eigenvalues --- 0.34278 0.34388 0.34459 0.34529 0.34536 Eigenvalues --- 0.34560 0.35322 0.35585 0.35879 0.38375 Eigenvalues --- 0.38977 0.43700 0.44325 0.45900 0.52013 Eigenvalues --- 0.62875 0.74889 0.76803 0.89811 0.93714 Eigenvalues --- 0.94583 1.004441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001280.46091 Cosine: 0.489 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07750 0.40601 -0.13831 0.01127 -0.46019 DIIS coeff's: 0.03715 0.06381 0.01030 0.15553 -0.17908 DIIS coeff's: 0.01601 Cosine: 0.523 > 0.500 Length: 2.930 GDIIS step was calculated using 11 of the last 22 vectors. Maximum step size ( 0.088) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.02950846 RMS(Int)= 0.00032439 Iteration 2 RMS(Cart)= 0.00040903 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55198 0.00005 0.00015 0.00007 0.00022 2.55220 R2 2.86616 -0.00024 -0.00020 -0.00005 -0.00025 2.86591 R3 2.29380 0.00009 0.00007 -0.00003 0.00004 2.29384 R4 2.73670 -0.00024 -0.00031 -0.00014 -0.00046 2.73624 R5 2.88732 -0.00018 -0.00003 0.00000 -0.00003 2.88729 R6 2.06686 0.00000 -0.00014 0.00006 -0.00008 2.06678 R7 2.07241 0.00022 0.00002 0.00002 0.00005 2.07246 R8 2.88393 -0.00002 0.00014 0.00019 0.00033 2.88426 R9 2.06594 -0.00006 0.00026 0.00000 0.00027 2.06620 R10 2.05890 -0.00013 -0.00032 0.00001 -0.00031 2.05859 R11 2.85677 -0.00014 -0.00020 -0.00001 -0.00021 2.85657 R12 2.07029 -0.00012 0.00020 -0.00005 0.00015 2.07044 R13 2.07263 0.00008 -0.00008 0.00006 -0.00003 2.07261 R14 2.91647 0.00029 -0.00017 -0.00025 -0.00042 2.91605 R15 2.06764 -0.00011 -0.00007 -0.00003 -0.00010 2.06754 R16 2.07515 0.00009 0.00005 -0.00001 0.00004 2.07519 R17 2.56163 0.00020 0.00027 -0.00007 0.00019 2.56183 R18 2.29019 -0.00003 -0.00006 0.00002 -0.00004 2.29015 R19 2.89544 0.00013 0.00016 0.00009 0.00025 2.89568 R20 2.75880 -0.00073 -0.00014 0.00021 0.00006 2.75886 R21 2.07359 0.00033 -0.00005 0.00008 0.00002 2.07361 R22 1.84509 -0.00045 -0.00001 0.00000 -0.00001 1.84509 R23 2.55626 0.00049 -0.00043 0.00006 -0.00038 2.55588 R24 2.29043 -0.00030 0.00001 -0.00000 0.00001 2.29044 R25 1.92573 -0.00018 -0.00002 0.00001 -0.00001 1.92572 R26 1.92836 0.00000 -0.00011 0.00001 -0.00010 1.92826 R27 1.84625 -0.00069 0.00001 0.00001 0.00002 1.84628 A1 1.93735 -0.00047 0.00112 -0.00015 0.00097 1.93832 A2 2.16686 0.00037 -0.00145 0.00013 -0.00132 2.16554 A3 2.17895 0.00010 0.00033 0.00002 0.00035 2.17930 A4 2.03794 0.00053 -0.00281 0.00007 -0.00274 2.03520 A5 1.94651 0.00038 -0.00055 0.00015 -0.00041 1.94610 A6 1.91018 -0.00014 0.00053 -0.00030 0.00023 1.91041 A7 1.89035 -0.00029 -0.00013 -0.00000 -0.00013 1.89022 A8 1.94672 0.00040 -0.00025 0.00011 -0.00014 1.94658 A9 1.91351 -0.00014 0.00011 0.00032 0.00044 1.91394 A10 1.85346 -0.00027 0.00034 -0.00030 0.00004 1.85350 A11 1.93044 -0.00018 0.00270 -0.00001 0.00269 1.93313 A12 1.89859 0.00036 -0.00010 0.00007 -0.00003 1.89857 A13 1.84064 -0.00008 -0.00194 0.00004 -0.00190 1.83874 A14 1.93495 -0.00016 -0.00157 -0.00006 -0.00163 1.93332 A15 1.94245 -0.00002 0.00085 0.00010 0.00095 1.94340 A16 1.91410 0.00009 0.00005 -0.00015 -0.00009 1.91401 A17 1.95889 -0.00006 0.00018 0.00012 0.00030 1.95918 A18 1.95082 -0.00001 -0.00055 0.00017 -0.00038 1.95044 A19 1.91954 -0.00002 0.00072 -0.00004 0.00068 1.92023 A20 1.90296 0.00002 -0.00024 -0.00008 -0.00032 1.90264 A21 1.88650 0.00005 0.00045 -0.00018 0.00026 1.88676 A22 1.84034 0.00003 -0.00056 -0.00001 -0.00057 1.83977 A23 1.94726 -0.00012 0.00054 0.00002 0.00056 1.94782 A24 1.91137 -0.00000 -0.00055 0.00003 -0.00051 1.91086 A25 1.90798 -0.00007 0.00000 -0.00020 -0.00020 1.90778 A26 1.90650 0.00009 -0.00090 0.00015 -0.00076 1.90574 A27 1.90856 0.00016 0.00032 0.00002 0.00034 1.90890 A28 1.88097 -0.00006 0.00059 -0.00002 0.00058 1.88155 A29 1.94527 0.00003 -0.00004 -0.00010 -0.00014 1.94513 A30 2.19934 -0.00010 0.00006 0.00005 0.00011 2.19945 A31 2.13836 0.00007 -0.00001 0.00005 0.00004 2.13840 A32 1.91705 -0.00007 0.00032 0.00055 0.00087 1.91792 A33 1.93367 -0.00010 0.00045 -0.00001 0.00044 1.93412 A34 1.88502 0.00010 -0.00028 0.00012 -0.00017 1.88485 A35 1.96626 0.00018 0.00002 -0.00010 -0.00008 1.96618 A36 1.86717 -0.00001 -0.00042 -0.00034 -0.00076 1.86641 A37 1.89155 -0.00009 -0.00015 -0.00023 -0.00038 1.89117 A38 1.85017 0.00006 -0.00005 -0.00006 -0.00010 1.85007 A39 1.96416 -0.00086 0.00029 -0.00002 0.00026 1.96442 A40 2.17380 0.00097 -0.00024 0.00005 -0.00020 2.17360 A41 2.14523 -0.00011 -0.00004 -0.00002 -0.00006 2.14517 A42 1.91155 -0.00045 0.00020 -0.00003 0.00018 1.91172 A43 1.89210 0.00002 0.00004 0.00027 0.00031 1.89240 A44 1.83167 -0.00001 0.00004 -0.00009 -0.00005 1.83163 A45 1.85882 -0.00009 0.00028 -0.00009 0.00018 1.85900 D1 3.14057 0.00082 -0.00177 -0.00048 -0.00224 3.13833 D2 -0.00745 0.00016 -0.00128 -0.00022 -0.00151 -0.00896 D3 -2.72110 -0.00076 0.00472 -0.00305 0.00167 -2.71943 D4 -0.55858 -0.00009 0.00439 -0.00302 0.00137 -0.55721 D5 1.45492 -0.00064 0.00501 -0.00354 0.00147 1.45638 D6 0.42698 -0.00009 0.00424 -0.00331 0.00093 0.42792 D7 2.58950 0.00058 0.00392 -0.00328 0.00063 2.59014 D8 -1.68019 0.00003 0.00453 -0.00380 0.00073 -1.67946 D9 1.54303 -0.00035 -0.04427 -0.00034 -0.04460 1.49842 D10 -0.58609 -0.00027 -0.04396 -0.00031 -0.04427 -0.63036 D11 -2.63820 -0.00052 -0.04294 -0.00020 -0.04315 -2.68134 D12 -2.97172 0.00030 -0.00583 0.00071 -0.00512 -2.97683 D13 1.16708 0.00032 -0.00524 0.00061 -0.00463 1.16245 D14 -0.87088 0.00031 -0.00465 0.00053 -0.00412 -0.87500 D15 1.16974 -0.00008 -0.00593 0.00091 -0.00502 1.16472 D16 -0.97465 -0.00006 -0.00534 0.00081 -0.00453 -0.97918 D17 -3.01261 -0.00008 -0.00475 0.00073 -0.00402 -3.01663 D18 -0.87815 0.00009 -0.00627 0.00102 -0.00525 -0.88340 D19 -3.02254 0.00012 -0.00567 0.00091 -0.00476 -3.02730 D20 1.22269 0.00010 -0.00509 0.00084 -0.00425 1.21843 D21 3.10148 -0.00017 0.00545 0.00137 0.00682 3.10831 D22 -1.06882 -0.00013 0.00430 0.00159 0.00589 -1.06294 D23 0.98830 -0.00025 0.00470 0.00147 0.00617 0.99447 D24 -1.07408 0.00006 0.00608 0.00142 0.00750 -1.06658 D25 1.03880 0.00010 0.00492 0.00164 0.00656 1.04536 D26 3.09592 -0.00002 0.00533 0.00152 0.00685 3.10277 D27 1.06143 0.00005 0.00564 0.00126 0.00690 1.06833 D28 -3.10888 0.00008 0.00449 0.00148 0.00597 -3.10291 D29 -1.05175 -0.00003 0.00489 0.00136 0.00625 -1.04550 D30 -2.91805 0.00008 -0.01056 0.00045 -0.01010 -2.92816 D31 0.24541 -0.00012 -0.01130 0.00065 -0.01066 0.23476 D32 -0.74690 0.00004 -0.01132 0.00069 -0.01063 -0.75752 D33 2.41657 -0.00016 -0.01206 0.00088 -0.01118 2.40539 D34 1.24526 0.00012 -0.01187 0.00055 -0.01132 1.23393 D35 -1.87446 -0.00009 -0.01262 0.00074 -0.01188 -1.88634 D36 3.07681 -0.00006 0.00281 0.00083 0.00364 3.08045 D37 -1.02290 0.00005 0.00339 0.00109 0.00448 -1.01843 D38 1.04627 -0.00006 0.00330 0.00087 0.00417 1.05044 D39 0.96110 -0.00004 0.00375 0.00067 0.00443 0.96553 D40 -3.13862 0.00007 0.00433 0.00093 0.00527 -3.13335 D41 -1.06944 -0.00004 0.00424 0.00072 0.00496 -1.06448 D42 -1.09353 -0.00012 0.00338 0.00060 0.00398 -1.08955 D43 1.08994 -0.00001 0.00396 0.00086 0.00482 1.09476 D44 -3.12407 -0.00012 0.00387 0.00064 0.00451 -3.11956 D45 -3.10796 -0.00012 -0.00102 0.00025 -0.00077 -3.10874 D46 0.01265 0.00007 -0.00031 0.00007 -0.00024 0.01241 D47 -1.14362 0.00000 0.00460 0.00284 0.00744 -1.13618 D48 1.99542 -0.00031 0.00586 0.00325 0.00911 2.00452 D49 2.97494 0.00005 0.00375 0.00251 0.00627 2.98121 D50 -0.16921 -0.00026 0.00501 0.00292 0.00794 -0.16127 D51 0.89812 0.00007 0.00419 0.00308 0.00727 0.90539 D52 -2.24603 -0.00024 0.00545 0.00349 0.00894 -2.23709 D53 2.98436 0.00016 0.00314 -0.00002 0.00312 2.98749 D54 -1.30947 -0.00007 0.00332 0.00001 0.00333 -1.30615 D55 -1.14341 0.00012 0.00392 0.00062 0.00453 -1.13887 D56 0.84594 -0.00011 0.00409 0.00064 0.00474 0.85068 D57 0.91915 0.00016 0.00331 -0.00002 0.00330 0.92245 D58 2.90850 -0.00007 0.00349 0.00001 0.00350 2.91200 D59 3.13420 -0.00033 0.00151 0.00088 0.00239 3.13660 D60 -0.00488 -0.00002 0.00028 0.00048 0.00076 -0.00412 Item Value Threshold Converged? Maximum Force 0.000968 0.002500 YES RMS Force 0.000262 0.001667 YES Maximum Displacement 0.096997 0.010000 NO RMS Displacement 0.029541 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350567 0.000000 3 C 1.516575 2.365572 0.000000 4 O 1.213848 2.265953 2.424479 0.000000 5 C 2.381670 1.447954 3.716922 2.694788 0.000000 6 C 2.516586 3.666257 1.527890 2.848202 4.861441 7 C 3.158140 2.448020 4.449005 3.267457 1.526287 8 C 3.859878 4.873931 2.523640 4.302648 6.187731 9 C 4.531233 3.817623 5.915606 4.415690 2.538686 10 O 4.886189 5.981300 3.710314 5.119864 7.216973 11 O 4.324945 5.147527 2.849656 4.961022 6.541960 12 C 5.545580 4.965393 6.841341 5.355941 3.881956 13 N 5.274125 4.276062 6.587790 5.368224 2.954387 14 O 5.511067 5.252345 6.775765 5.103310 4.340700 15 O 6.559194 5.845957 7.786002 6.482369 4.782602 16 H 2.145049 2.458557 1.093694 3.230259 3.881291 17 H 2.132443 2.806749 1.096699 2.971239 4.131038 18 H 2.508686 2.076395 3.967241 2.388630 1.093388 19 H 3.211879 2.029403 4.364581 3.682874 1.089359 20 H 2.843490 3.901007 2.185311 3.060753 4.977302 21 H 2.690159 4.007409 2.164438 2.574563 5.012265 22 H 2.937466 2.705574 4.207368 2.782894 2.154197 23 H 3.556286 2.674031 4.585186 3.945310 2.154956 24 H 4.602215 4.100883 6.084125 4.232881 2.757434 25 H 5.680953 6.720246 4.390175 5.990210 8.014148 26 H 6.147605 5.212028 7.513043 6.122164 3.831171 27 H 5.671894 4.579957 6.860218 5.913424 3.445576 28 H 6.368218 6.115944 7.561343 5.977981 5.257193 6 7 8 9 10 6 C 0.000000 7 C 5.634900 0.000000 8 C 1.511631 6.890694 0.000000 9 C 7.014148 1.543110 8.338965 0.000000 10 O 2.370967 7.991340 1.355661 9.377449 0.000000 11 O 2.430694 7.121483 1.211893 8.634078 2.252334 12 C 7.930007 2.517544 9.175320 1.532330 10.245234 13 N 7.785767 2.472609 9.088696 1.459927 10.151640 14 O 7.689750 2.962324 8.912916 2.401476 9.912219 15 O 8.963183 3.442710 10.154965 2.433735 11.277627 16 H 2.181092 4.804902 2.850710 6.251870 4.012246 17 H 2.159800 4.527187 2.699604 6.054644 4.012949 18 H 4.822470 2.169953 6.264792 2.801322 7.139621 19 H 5.571890 2.174125 6.833391 2.809039 7.870619 20 H 1.095631 5.972101 2.136481 7.245793 2.521043 21 H 1.096776 5.591213 2.125626 6.896630 2.706118 22 H 5.235223 1.094092 6.480261 2.165218 7.539503 23 H 5.931859 1.098145 7.031458 2.170545 8.234284 24 H 6.996285 2.152078 8.407390 1.097310 9.330148 25 H 3.200255 8.743988 1.876398 10.171071 0.976377 26 H 8.648063 3.355369 9.992663 2.040764 11.013055 27 H 8.168816 2.778494 9.378283 2.028384 10.518930 28 H 8.477819 3.819947 9.637763 3.232701 10.650646 11 12 13 14 15 11 O 0.000000 12 C 9.380436 0.000000 13 N 9.341564 2.490526 0.000000 14 O 9.165376 1.352512 3.678003 0.000000 15 O 10.269212 1.212051 2.809827 2.253808 0.000000 16 H 2.998764 7.286622 6.698148 7.402705 8.149651 17 H 2.624131 6.774923 6.802151 6.646465 7.650722 18 H 6.806681 4.188625 3.332486 4.479663 5.207637 19 H 7.129952 4.234216 2.646258 4.963321 4.939986 20 H 3.193954 8.305461 7.918733 8.130582 9.367024 21 H 3.043273 7.689336 7.836811 7.273699 8.776354 22 H 6.748845 2.706592 3.407930 2.612432 3.773527 23 H 7.075972 2.768739 2.743380 3.363465 3.389854 24 H 8.847515 2.128808 2.084340 2.581386 3.137158 25 H 2.277894 10.994001 10.935807 10.656767 11.993197 26 H 10.294850 2.738830 1.019045 3.922596 2.866839 27 H 9.503454 2.600156 1.020390 3.903102 2.551392 28 H 9.827621 1.880163 4.362591 0.977007 2.290157 16 17 18 19 20 16 H 0.000000 17 H 1.751599 0.000000 18 H 4.246049 4.554263 0.000000 19 H 4.271112 4.813347 1.784330 0.000000 20 H 2.523780 3.081187 4.768532 5.593734 0.000000 21 H 3.080487 2.560780 4.852336 5.870548 1.744129 22 H 4.795737 4.186687 2.498980 3.068994 5.675482 23 H 4.822420 4.467996 3.069527 2.504891 6.384167 24 H 6.496746 6.356457 2.570506 3.143441 7.115485 25 H 4.602511 4.530534 8.009525 8.643088 3.442737 26 H 7.645381 7.760656 4.015511 3.517047 8.728900 27 H 6.911655 6.945517 4.054697 3.066652 8.394507 28 H 8.203754 7.334845 5.448311 5.841727 8.979380 21 22 23 24 25 21 H 0.000000 22 H 5.005105 0.000000 23 H 5.993909 1.771361 0.000000 24 H 6.786181 2.477158 3.061096 0.000000 25 H 3.550841 8.290541 8.903791 10.180233 0.000000 26 H 8.648884 4.176426 3.700619 2.324926 11.823751 27 H 8.270770 3.735949 2.636478 2.917856 11.247717 28 H 8.028029 3.465359 4.044590 3.479794 11.359939 26 27 28 26 H 0.000000 27 H 1.617391 0.000000 28 H 4.513033 4.437922 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126081 -0.346032 -0.285757 2 8 0 -0.254425 -1.180155 0.321272 3 6 0 -2.458889 -0.330026 0.437684 4 8 0 -0.866221 0.306037 -1.276064 5 6 0 1.060220 -1.290667 -0.275441 6 6 0 -3.595957 0.090116 -0.492372 7 6 0 1.983684 -0.191467 0.242753 8 6 0 -4.886998 0.333161 0.255405 9 6 0 3.404684 -0.319298 -0.345129 10 8 0 -5.938543 0.441671 -0.593297 11 8 0 -5.004629 0.445989 1.456287 12 6 0 4.272898 0.850172 0.130876 13 7 0 3.985260 -1.619020 -0.021029 14 8 0 3.840279 2.042334 -0.339101 15 8 0 5.242476 0.738239 0.849525 16 1 0 -2.644853 -1.312589 0.880575 17 1 0 -2.387734 0.374514 1.275126 18 1 0 0.959402 -1.231872 -1.362582 19 1 0 1.422664 -2.278600 0.006207 20 1 0 -3.773040 -0.652405 -1.278318 21 1 0 -3.328170 1.014018 -1.019261 22 1 0 1.571400 0.786654 -0.022465 23 1 0 2.036250 -0.247881 1.338187 24 1 0 3.328562 -0.237343 -1.436723 25 1 0 -6.717579 0.626184 -0.034396 26 1 0 4.855827 -1.741381 -0.536385 27 1 0 4.259766 -1.613631 0.961729 28 1 0 4.447831 2.718798 0.018416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6627887 0.1633657 0.1583473 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.8191764556 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810137945 A.U. after 12 cycles Convg = 0.7414D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001032584 RMS 0.000284937 Step number 73 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.94D-01 RLast= 8.84D-02 DXMaxT set to 8.84D-02 Eigenvalues --- 0.00000 0.00034 0.00139 0.00218 0.00321 Eigenvalues --- 0.00355 0.00653 0.00809 0.03020 0.03447 Eigenvalues --- 0.03753 0.03868 0.03998 0.04433 0.04545 Eigenvalues --- 0.04705 0.05029 0.05054 0.05126 0.05212 Eigenvalues --- 0.05271 0.05499 0.05551 0.05748 0.06374 Eigenvalues --- 0.07960 0.08876 0.09649 0.11067 0.11467 Eigenvalues --- 0.12344 0.13113 0.14045 0.14355 0.16069 Eigenvalues --- 0.16422 0.17023 0.17346 0.17709 0.19087 Eigenvalues --- 0.20196 0.21485 0.22049 0.23272 0.23583 Eigenvalues --- 0.24117 0.26173 0.26468 0.27099 0.28235 Eigenvalues --- 0.28324 0.29429 0.31532 0.33788 0.34199 Eigenvalues --- 0.34343 0.34388 0.34478 0.34531 0.34554 Eigenvalues --- 0.34966 0.35329 0.35552 0.36450 0.38377 Eigenvalues --- 0.38746 0.43774 0.44411 0.46821 0.51971 Eigenvalues --- 0.62732 0.74870 0.76798 0.89744 0.93708 Eigenvalues --- 0.94714 1.01485 74.284761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.80873 0.13698 -0.07951 -0.06538 -0.03003 DIIS coeff's: 0.03554 0.09263 -0.17860 -0.00047 0.51171 DIIS coeff's: -0.44966 -0.05074 0.17105 -0.45423 0.51035 DIIS coeff's: 0.34974 -1.34818 0.78016 0.25992 Cosine: 0.843 > 0.500 Length: 14.149 GDIIS step was calculated using 19 of the last 23 vectors. Maximum step size ( 0.088) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.02728960 RMS(Int)= 0.00028087 Iteration 2 RMS(Cart)= 0.00037040 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55220 -0.00005 0.00018 0.00002 0.00021 2.55241 R2 2.86591 -0.00019 -0.00002 -0.00002 -0.00004 2.86587 R3 2.29384 0.00022 -0.00013 -0.00001 -0.00014 2.29370 R4 2.73624 0.00005 -0.00015 0.00002 -0.00013 2.73611 R5 2.88729 -0.00017 -0.00015 -0.00001 -0.00017 2.88713 R6 2.06678 0.00002 0.00009 0.00000 0.00009 2.06688 R7 2.07246 0.00020 0.00004 -0.00001 0.00004 2.07250 R8 2.88426 0.00001 -0.00019 0.00000 -0.00018 2.88408 R9 2.06620 -0.00002 -0.00017 -0.00001 -0.00018 2.06602 R10 2.05859 -0.00009 0.00029 -0.00001 0.00029 2.05888 R11 2.85657 -0.00012 -0.00002 0.00000 -0.00002 2.85655 R12 2.07044 -0.00014 -0.00006 -0.00000 -0.00006 2.07038 R13 2.07261 0.00006 0.00001 -0.00000 0.00000 2.07261 R14 2.91605 0.00029 0.00019 0.00000 0.00019 2.91625 R15 2.06754 -0.00027 0.00014 0.00000 0.00014 2.06768 R16 2.07519 0.00012 -0.00002 0.00000 -0.00001 2.07518 R17 2.56183 0.00015 0.00006 -0.00001 0.00005 2.56188 R18 2.29015 -0.00001 0.00001 -0.00000 0.00001 2.29015 R19 2.89568 0.00010 -0.00012 0.00002 -0.00010 2.89559 R20 2.75886 -0.00076 -0.00012 0.00002 -0.00010 2.75876 R21 2.07361 0.00036 0.00003 -0.00000 0.00003 2.07365 R22 1.84509 -0.00046 -0.00007 0.00000 -0.00007 1.84502 R23 2.55588 0.00060 0.00020 -0.00000 0.00020 2.55608 R24 2.29044 -0.00026 -0.00007 -0.00000 -0.00007 2.29037 R25 1.92572 -0.00019 -0.00001 0.00000 -0.00001 1.92571 R26 1.92826 0.00003 0.00003 -0.00000 0.00002 1.92828 R27 1.84628 -0.00071 -0.00008 0.00000 -0.00008 1.84620 A1 1.93832 -0.00062 -0.00085 -0.00002 -0.00087 1.93745 A2 2.16554 0.00057 0.00079 -0.00000 0.00079 2.16633 A3 2.17930 0.00005 0.00005 0.00003 0.00008 2.17939 A4 2.03520 0.00103 0.00186 0.00002 0.00188 2.03708 A5 1.94610 0.00044 0.00061 0.00005 0.00066 1.94677 A6 1.91041 -0.00017 -0.00026 -0.00002 -0.00028 1.91012 A7 1.89022 -0.00029 -0.00021 0.00004 -0.00016 1.89006 A8 1.94658 0.00038 0.00032 -0.00003 0.00030 1.94688 A9 1.91394 -0.00017 0.00013 -0.00001 0.00013 1.91407 A10 1.85350 -0.00026 -0.00068 -0.00005 -0.00072 1.85278 A11 1.93313 -0.00001 -0.00282 0.00000 -0.00282 1.93030 A12 1.89857 0.00025 0.00029 0.00003 0.00031 1.89888 A13 1.83874 -0.00008 0.00238 -0.00002 0.00237 1.84111 A14 1.93332 0.00001 0.00128 0.00001 0.00129 1.93461 A15 1.94340 -0.00021 -0.00072 0.00002 -0.00072 1.94268 A16 1.91401 0.00005 -0.00035 -0.00004 -0.00038 1.91362 A17 1.95918 -0.00013 -0.00004 -0.00007 -0.00011 1.95908 A18 1.95044 -0.00001 0.00002 -0.00000 0.00001 1.95045 A19 1.92023 -0.00001 -0.00007 0.00004 -0.00002 1.92020 A20 1.90264 0.00005 -0.00002 0.00002 0.00001 1.90264 A21 1.88676 0.00007 0.00005 0.00002 0.00007 1.88683 A22 1.83977 0.00003 0.00006 -0.00001 0.00005 1.83981 A23 1.94782 -0.00028 -0.00010 0.00001 -0.00009 1.94774 A24 1.91086 0.00005 0.00041 -0.00006 0.00035 1.91120 A25 1.90778 -0.00002 0.00005 0.00002 0.00007 1.90785 A26 1.90574 0.00016 0.00043 0.00007 0.00050 1.90624 A27 1.90890 0.00018 -0.00018 -0.00001 -0.00019 1.90871 A28 1.88155 -0.00009 -0.00063 -0.00003 -0.00066 1.88088 A29 1.94513 0.00005 0.00004 0.00001 0.00005 1.94518 A30 2.19945 -0.00012 0.00002 -0.00003 -0.00001 2.19944 A31 2.13840 0.00008 -0.00006 0.00002 -0.00004 2.13836 A32 1.91792 -0.00011 -0.00037 0.00002 -0.00035 1.91757 A33 1.93412 -0.00008 -0.00034 -0.00002 -0.00035 1.93377 A34 1.88485 0.00009 0.00029 -0.00001 0.00027 1.88513 A35 1.96618 0.00020 0.00009 0.00001 0.00011 1.96629 A36 1.86641 0.00001 0.00030 0.00000 0.00030 1.86671 A37 1.89117 -0.00010 0.00007 -0.00000 0.00006 1.89123 A38 1.85007 0.00007 0.00000 0.00001 0.00001 1.85008 A39 1.96442 -0.00090 -0.00034 -0.00000 -0.00034 1.96408 A40 2.17360 0.00100 0.00034 -0.00002 0.00032 2.17392 A41 2.14517 -0.00010 0.00001 0.00002 0.00002 2.14519 A42 1.91172 -0.00050 -0.00009 -0.00000 -0.00009 1.91163 A43 1.89240 0.00000 -0.00008 -0.00004 -0.00012 1.89229 A44 1.83163 0.00000 0.00007 -0.00003 0.00004 1.83167 A45 1.85900 -0.00013 -0.00002 -0.00001 -0.00004 1.85897 D1 3.13833 0.00096 0.00301 -0.00014 0.00287 3.14120 D2 -0.00896 0.00032 0.00213 -0.00012 0.00200 -0.00696 D3 -2.71943 -0.00074 -0.00811 -0.00020 -0.00831 -2.72774 D4 -0.55721 -0.00007 -0.00746 -0.00022 -0.00768 -0.56489 D5 1.45638 -0.00062 -0.00852 -0.00026 -0.00878 1.44761 D6 0.42792 -0.00009 -0.00722 -0.00022 -0.00744 0.42048 D7 2.59014 0.00058 -0.00658 -0.00023 -0.00681 2.58333 D8 -1.67946 0.00003 -0.00764 -0.00027 -0.00790 -1.68736 D9 1.49842 0.00003 0.04825 0.00006 0.04830 1.54672 D10 -0.63036 -0.00015 0.04826 0.00003 0.04829 -0.58208 D11 -2.68134 -0.00028 0.04724 0.00007 0.04733 -2.63401 D12 -2.97683 0.00029 0.00332 -0.00002 0.00329 -2.97354 D13 1.16245 0.00033 0.00335 -0.00001 0.00335 1.16580 D14 -0.87500 0.00029 0.00332 -0.00002 0.00330 -0.87170 D15 1.16472 -0.00009 0.00298 -0.00002 0.00297 1.16769 D16 -0.97918 -0.00005 0.00302 0.00000 0.00302 -0.97616 D17 -3.01663 -0.00009 0.00298 -0.00001 0.00297 -3.01366 D18 -0.88340 0.00011 0.00354 0.00006 0.00360 -0.87980 D19 -3.02730 0.00014 0.00358 0.00008 0.00366 -3.02364 D20 1.21843 0.00011 0.00354 0.00007 0.00361 1.22204 D21 3.10831 -0.00023 -0.00376 0.00007 -0.00369 3.10461 D22 -1.06294 -0.00018 -0.00301 0.00012 -0.00289 -1.06582 D23 0.99447 -0.00026 -0.00350 0.00006 -0.00345 0.99103 D24 -1.06658 0.00009 -0.00444 0.00011 -0.00432 -1.07090 D25 1.04536 0.00014 -0.00368 0.00016 -0.00352 1.04185 D26 3.10277 0.00005 -0.00418 0.00010 -0.00408 3.09869 D27 1.06833 0.00001 -0.00450 0.00008 -0.00441 1.06392 D28 -3.10291 0.00006 -0.00374 0.00013 -0.00360 -3.10651 D29 -1.04550 -0.00002 -0.00424 0.00007 -0.00416 -1.04967 D30 -2.92816 0.00010 0.00078 -0.00010 0.00068 -2.92748 D31 0.23476 -0.00010 0.00051 -0.00012 0.00039 0.23515 D32 -0.75752 0.00004 0.00076 -0.00013 0.00063 -0.75690 D33 2.40539 -0.00016 0.00049 -0.00015 0.00034 2.40573 D34 1.23393 0.00014 0.00085 -0.00013 0.00072 1.23466 D35 -1.88634 -0.00006 0.00058 -0.00014 0.00044 -1.88590 D36 3.08045 -0.00005 -0.00257 -0.00005 -0.00262 3.07783 D37 -1.01843 0.00007 -0.00295 -0.00003 -0.00298 -1.02141 D38 1.05044 -0.00005 -0.00289 -0.00006 -0.00294 1.04750 D39 0.96553 -0.00004 -0.00331 -0.00003 -0.00333 0.96219 D40 -3.13335 0.00008 -0.00369 -0.00001 -0.00370 -3.13705 D41 -1.06448 -0.00004 -0.00363 -0.00003 -0.00366 -1.06814 D42 -1.08955 -0.00013 -0.00269 -0.00003 -0.00271 -1.09227 D43 1.09476 -0.00002 -0.00307 -0.00001 -0.00308 1.09168 D44 -3.11956 -0.00013 -0.00300 -0.00003 -0.00304 -3.12260 D45 -3.10874 -0.00012 -0.00011 -0.00007 -0.00018 -3.10891 D46 0.01241 0.00007 0.00015 -0.00005 0.00010 0.01250 D47 -1.13618 0.00003 -0.00538 0.00003 -0.00535 -1.14153 D48 2.00452 -0.00033 -0.00617 0.00010 -0.00607 1.99845 D49 2.98121 0.00007 -0.00473 0.00002 -0.00471 2.97650 D50 -0.16127 -0.00029 -0.00553 0.00010 -0.00543 -0.16670 D51 0.90539 0.00008 -0.00506 0.00002 -0.00504 0.90035 D52 -2.23709 -0.00028 -0.00585 0.00009 -0.00576 -2.24285 D53 2.98749 0.00018 -0.00069 0.00020 -0.00049 2.98700 D54 -1.30615 -0.00008 -0.00070 0.00014 -0.00055 -1.30670 D55 -1.13887 0.00011 -0.00135 0.00022 -0.00113 -1.14000 D56 0.85068 -0.00014 -0.00136 0.00016 -0.00119 0.84949 D57 0.92245 0.00018 -0.00088 0.00023 -0.00065 0.92180 D58 2.91200 -0.00008 -0.00089 0.00017 -0.00072 2.91128 D59 3.13660 -0.00037 -0.00117 -0.00001 -0.00119 3.13541 D60 -0.00412 -0.00002 -0.00040 -0.00009 -0.00048 -0.00461 Item Value Threshold Converged? Maximum Force 0.001033 0.002500 YES RMS Force 0.000285 0.001667 YES Maximum Displacement 0.095513 0.010000 NO RMS Displacement 0.027296 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350676 0.000000 3 C 1.516554 2.364935 0.000000 4 O 1.213773 2.266457 2.424445 0.000000 5 C 2.383079 1.447885 3.717186 2.697944 0.000000 6 C 2.517061 3.667832 1.527801 2.847509 4.864987 7 C 3.183119 2.445499 4.461291 3.317242 1.526191 8 C 3.859828 4.874288 2.523469 4.301864 6.189537 9 C 4.551059 3.815918 5.926320 4.457639 2.538617 10 O 4.886716 5.983266 3.710149 5.119179 7.221301 11 O 4.324201 5.145750 2.849504 4.960248 6.540587 12 C 5.574487 4.962618 6.857828 5.417686 3.881549 13 N 5.284771 4.274434 6.591793 5.392147 2.955578 14 O 5.547878 5.252384 6.800540 5.179003 4.340880 15 O 6.585711 5.840390 7.798853 6.542250 4.781416 16 H 2.144862 2.459493 1.093743 3.228932 3.882163 17 H 2.132319 2.801865 1.096718 2.973839 4.126867 18 H 2.497243 2.076490 3.962076 2.365298 1.093293 19 H 3.205617 2.031228 4.360628 3.672042 1.089511 20 H 2.845634 3.906622 2.185220 3.060342 4.986061 21 H 2.689428 4.006875 2.164343 2.573324 5.013801 22 H 2.974141 2.704141 4.227429 2.858599 2.154420 23 H 3.584344 2.669439 4.598162 3.999854 2.154918 24 H 4.617382 4.100223 6.093958 4.264983 2.756248 25 H 5.681162 6.721390 4.389961 5.989462 8.017256 26 H 6.156792 5.210502 7.516729 6.143386 3.831693 27 H 5.686680 4.578095 6.865754 5.945500 3.447870 28 H 6.406227 6.114431 7.586513 6.057447 5.256769 6 7 8 9 10 6 C 0.000000 7 C 5.660311 0.000000 8 C 1.511622 6.907308 0.000000 9 C 7.038443 1.543212 8.355550 0.000000 10 O 2.371022 8.015432 1.355690 9.402464 0.000000 11 O 2.430686 7.126230 1.211897 8.638834 2.252341 12 C 7.966542 2.517279 9.200898 1.532278 10.283113 13 N 7.796195 2.472351 9.094832 1.459873 10.161316 14 O 7.740907 2.964652 8.951166 2.401242 9.967267 15 O 8.995285 3.440244 10.175931 2.433855 11.310063 16 H 2.181263 4.805465 2.852148 6.252756 4.013013 17 H 2.159830 4.531104 2.698037 6.057343 4.011850 18 H 4.820826 2.170724 6.262859 2.804259 7.142033 19 H 5.563817 2.173645 6.827863 2.806378 7.862633 20 H 1.095600 6.003610 2.136457 7.277494 2.520879 21 H 1.096776 5.625343 2.125672 6.928669 2.706565 22 H 5.276484 1.094167 6.508064 2.165731 7.579656 23 H 5.956527 1.098137 7.047088 2.170491 8.255440 24 H 7.020664 2.152384 8.424894 1.097326 9.357820 25 H 3.200270 8.763211 1.876407 10.191369 0.976342 26 H 8.658641 3.355132 9.999232 2.040650 11.023820 27 H 8.180705 2.778365 9.384934 2.028265 10.528251 28 H 8.531800 3.820969 9.678021 3.232481 10.709411 11 12 13 14 15 11 O 0.000000 12 C 9.388676 0.000000 13 N 9.342139 2.490525 0.000000 14 O 9.181219 1.352618 3.677544 0.000000 15 O 10.273342 1.212013 2.810629 2.253885 0.000000 16 H 3.001227 7.287392 6.692492 7.412547 8.143237 17 H 2.621490 6.781484 6.805691 6.655311 7.657058 18 H 6.800954 4.189847 3.338570 4.478609 5.209523 19 H 7.128102 4.232684 2.644586 4.962263 4.938488 20 H 3.194003 8.350082 7.930462 8.194418 9.404249 21 H 3.043179 7.740394 7.853841 7.340687 8.825968 22 H 6.757657 2.705230 3.408058 2.614334 3.769334 23 H 7.080946 2.769552 2.741497 3.369098 3.386641 24 H 8.852488 2.129002 2.084352 2.579319 3.138949 25 H 2.277893 11.025072 10.943018 10.703371 12.018824 26 H 10.295504 2.739289 1.019040 3.921088 2.870231 27 H 9.504640 2.599622 1.020403 3.903303 2.550117 28 H 9.843358 1.880201 4.362378 0.976965 2.290222 16 17 18 19 20 16 H 0.000000 17 H 1.751177 0.000000 18 H 4.251881 4.538690 0.000000 19 H 4.267109 4.814413 1.784135 0.000000 20 H 2.522950 3.081041 4.780175 5.582794 0.000000 21 H 3.080472 2.562206 4.839863 5.860914 1.744135 22 H 4.803509 4.188928 2.499000 3.068997 5.728541 23 H 4.815332 4.479964 3.069987 2.505847 6.408448 24 H 6.503014 6.353887 2.572545 3.138033 7.152615 25 H 4.603673 4.528942 8.010785 8.636522 3.442569 26 H 7.640869 7.762871 4.021203 3.513885 8.742032 27 H 6.902136 6.954087 4.060844 3.068481 8.404101 28 H 8.211236 7.344360 5.446986 5.840682 9.045582 21 22 23 24 25 21 H 0.000000 22 H 5.057558 0.000000 23 H 6.033305 1.770986 0.000000 24 H 6.812963 2.479355 3.061250 0.000000 25 H 3.551205 8.323100 8.920297 10.203174 0.000000 26 H 8.665019 4.176824 3.699158 2.324637 11.832030 27 H 8.293674 3.735097 2.634744 2.917762 11.254310 28 H 8.101179 3.464998 4.048698 3.478628 11.409569 26 27 28 26 H 0.000000 27 H 1.617422 0.000000 28 H 4.512455 4.437912 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137941 -0.352270 -0.294439 2 8 0 -0.251627 -1.138998 0.353505 3 6 0 -2.462020 -0.302930 0.443338 4 8 0 -0.896079 0.239263 -1.326348 5 6 0 1.059013 -1.274324 -0.246731 6 6 0 -3.613157 0.059071 -0.493687 7 6 0 1.993227 -0.174431 0.249998 8 6 0 -4.894832 0.340845 0.256588 9 6 0 3.412867 -0.327703 -0.335349 10 8 0 -5.958458 0.395929 -0.582196 11 8 0 -4.996470 0.522929 1.450410 12 6 0 4.291190 0.844310 0.114999 13 7 0 3.981784 -1.625002 0.017609 14 8 0 3.872225 2.028640 -0.386404 15 8 0 5.256443 0.740899 0.840649 16 1 0 -2.636418 -1.260260 0.942716 17 1 0 -2.384558 0.447061 1.239771 18 1 0 0.954296 -1.234061 -1.334252 19 1 0 1.414830 -2.260208 0.050691 20 1 0 -3.797959 -0.728229 -1.232840 21 1 0 -3.356159 0.951786 -1.076723 22 1 0 1.590352 0.802613 -0.033333 23 1 0 2.045656 -0.210154 1.346301 24 1 0 3.337238 -0.269337 -1.428508 25 1 0 -6.730511 0.609866 -0.024155 26 1 0 4.850778 -1.766816 -0.495401 27 1 0 4.257122 -1.599852 0.999841 28 1 0 4.484488 2.707896 -0.042596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6677831 0.1624154 0.1577089 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 975.9146536299 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810121455 A.U. after 12 cycles Convg = 0.4795D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000947676 RMS 0.000271032 Step number 74 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.29D+00 RLast= 8.84D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00001 0.00041 0.00133 0.00195 0.00322 Eigenvalues --- 0.00353 0.00583 0.00806 0.03107 0.03385 Eigenvalues --- 0.03756 0.03850 0.03989 0.04406 0.04537 Eigenvalues --- 0.04712 0.05012 0.05054 0.05095 0.05204 Eigenvalues --- 0.05319 0.05493 0.05559 0.05728 0.06365 Eigenvalues --- 0.07918 0.08888 0.09636 0.11058 0.11486 Eigenvalues --- 0.12204 0.13135 0.13977 0.14363 0.16063 Eigenvalues --- 0.16418 0.16925 0.17144 0.17455 0.19236 Eigenvalues --- 0.20316 0.21349 0.21722 0.23088 0.23471 Eigenvalues --- 0.24128 0.26247 0.26292 0.27025 0.27948 Eigenvalues --- 0.28321 0.29461 0.30865 0.33821 0.34184 Eigenvalues --- 0.34322 0.34388 0.34474 0.34533 0.34567 Eigenvalues --- 0.34813 0.35184 0.35551 0.36381 0.38226 Eigenvalues --- 0.38381 0.43840 0.44360 0.48140 0.51891 Eigenvalues --- 0.63553 0.74904 0.76837 0.89326 0.93659 Eigenvalues --- 0.94462 1.01106 19.561461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.863 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.34083 0.89445 -0.31820 0.18045 -0.06792 DIIS coeff's: -0.13246 0.19861 -0.05588 -0.03989 -0.02483 DIIS coeff's: 0.11635 -0.13092 0.01457 0.01584 0.00901 Cosine: 0.989 > 0.500 Length: 0.775 GDIIS step was calculated using 15 of the last 24 vectors. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.01439802 RMS(Int)= 0.00008390 Iteration 2 RMS(Cart)= 0.00010790 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55241 0.00004 0.00001 0.00003 0.00005 2.55245 R2 2.86587 -0.00020 -0.00001 0.00007 0.00005 2.86592 R3 2.29370 0.00016 0.00005 -0.00002 0.00003 2.29373 R4 2.73611 -0.00008 -0.00003 0.00005 0.00002 2.73613 R5 2.88713 -0.00017 0.00004 -0.00005 -0.00001 2.88712 R6 2.06688 0.00001 -0.00008 0.00000 -0.00008 2.06680 R7 2.07250 0.00020 0.00006 -0.00003 0.00003 2.07253 R8 2.88408 -0.00004 0.00018 0.00003 0.00021 2.88429 R9 2.06602 -0.00011 0.00005 0.00001 0.00006 2.06608 R10 2.05888 -0.00010 -0.00019 -0.00000 -0.00019 2.05868 R11 2.85655 -0.00010 -0.00006 0.00007 0.00001 2.85656 R12 2.07038 -0.00012 0.00001 -0.00001 -0.00001 2.07038 R13 2.07261 0.00006 0.00000 -0.00005 -0.00004 2.07256 R14 2.91625 0.00028 -0.00014 -0.00023 -0.00037 2.91588 R15 2.06768 -0.00012 -0.00011 -0.00001 -0.00012 2.06756 R16 2.07518 0.00009 0.00004 -0.00000 0.00004 2.07522 R17 2.56188 0.00012 0.00013 -0.00011 0.00003 2.56191 R18 2.29015 -0.00002 -0.00000 0.00001 0.00000 2.29016 R19 2.89559 0.00011 0.00003 0.00008 0.00011 2.89570 R20 2.75876 -0.00073 0.00015 0.00009 0.00024 2.75900 R21 2.07365 0.00033 0.00005 0.00000 0.00006 2.07370 R22 1.84502 -0.00042 -0.00000 0.00003 0.00003 1.84505 R23 2.55608 0.00058 0.00006 -0.00003 0.00003 2.55611 R24 2.29037 -0.00025 -0.00003 0.00003 0.00000 2.29037 R25 1.92571 -0.00018 -0.00001 0.00003 0.00002 1.92573 R26 1.92828 0.00003 -0.00003 0.00001 -0.00002 1.92826 R27 1.84620 -0.00066 0.00000 0.00003 0.00003 1.84623 A1 1.93745 -0.00059 0.00035 -0.00018 0.00016 1.93761 A2 2.16633 0.00057 -0.00025 0.00000 -0.00025 2.16608 A3 2.17939 0.00001 -0.00009 0.00018 0.00009 2.17947 A4 2.03708 0.00088 -0.00065 0.00006 -0.00059 2.03649 A5 1.94677 0.00038 -0.00026 0.00022 -0.00005 1.94672 A6 1.91012 -0.00014 0.00021 -0.00004 0.00017 1.91029 A7 1.89006 -0.00027 -0.00024 0.00009 -0.00015 1.88991 A8 1.94688 0.00038 -0.00001 0.00003 0.00002 1.94690 A9 1.91407 -0.00014 -0.00005 -0.00017 -0.00021 1.91386 A10 1.85278 -0.00026 0.00037 -0.00014 0.00022 1.85300 A11 1.93030 -0.00020 0.00143 0.00024 0.00167 1.93197 A12 1.89888 0.00037 -0.00004 0.00002 -0.00002 1.89886 A13 1.84111 -0.00008 -0.00124 -0.00018 -0.00142 1.83969 A14 1.93461 -0.00014 -0.00069 0.00001 -0.00069 1.93392 A15 1.94268 -0.00003 0.00017 -0.00009 0.00008 1.94277 A16 1.91362 0.00010 0.00036 -0.00001 0.00035 1.91398 A17 1.95908 -0.00007 -0.00002 -0.00012 -0.00014 1.95894 A18 1.95045 -0.00000 -0.00004 -0.00001 -0.00005 1.95040 A19 1.92020 -0.00003 0.00003 -0.00006 -0.00003 1.92017 A20 1.90264 0.00001 0.00005 0.00003 0.00007 1.90272 A21 1.88683 0.00006 -0.00004 0.00006 0.00002 1.88686 A22 1.83981 0.00003 0.00002 0.00012 0.00014 1.83995 A23 1.94774 -0.00020 0.00019 -0.00022 -0.00003 1.94770 A24 1.91120 0.00002 -0.00009 -0.00008 -0.00017 1.91103 A25 1.90785 -0.00003 -0.00006 0.00002 -0.00004 1.90781 A26 1.90624 0.00012 -0.00041 0.00032 -0.00009 1.90615 A27 1.90871 0.00017 0.00009 0.00006 0.00015 1.90886 A28 1.88088 -0.00008 0.00028 -0.00009 0.00019 1.88108 A29 1.94518 0.00002 0.00003 0.00003 0.00007 1.94525 A30 2.19944 -0.00008 -0.00011 -0.00002 -0.00013 2.19932 A31 2.13836 0.00007 0.00008 -0.00002 0.00006 2.13842 A32 1.91757 -0.00009 0.00046 0.00023 0.00069 1.91826 A33 1.93377 -0.00010 0.00016 -0.00017 -0.00000 1.93376 A34 1.88513 0.00009 -0.00009 0.00009 0.00000 1.88513 A35 1.96629 0.00019 0.00000 -0.00002 -0.00001 1.96627 A36 1.86671 0.00000 -0.00040 -0.00007 -0.00047 1.86624 A37 1.89123 -0.00009 -0.00017 -0.00007 -0.00024 1.89099 A38 1.85008 0.00007 -0.00002 -0.00002 -0.00003 1.85005 A39 1.96408 -0.00085 -0.00001 0.00000 -0.00001 1.96407 A40 2.17392 0.00095 0.00010 -0.00009 0.00001 2.17393 A41 2.14519 -0.00010 -0.00008 0.00009 0.00000 2.14519 A42 1.91163 -0.00047 0.00006 -0.00010 -0.00004 1.91159 A43 1.89229 0.00002 0.00029 -0.00019 0.00009 1.89238 A44 1.83167 -0.00000 -0.00005 -0.00017 -0.00023 1.83144 A45 1.85897 -0.00012 0.00005 -0.00005 0.00001 1.85898 D1 3.14120 0.00079 -0.00091 -0.00021 -0.00112 3.14008 D2 -0.00696 0.00013 -0.00067 -0.00042 -0.00109 -0.00804 D3 -2.72774 -0.00075 0.00557 -0.00026 0.00530 -2.72244 D4 -0.56489 -0.00010 0.00553 -0.00011 0.00542 -0.55947 D5 1.44761 -0.00063 0.00594 -0.00025 0.00569 1.45330 D6 0.42048 -0.00008 0.00533 -0.00005 0.00527 0.42575 D7 2.58333 0.00057 0.00529 0.00010 0.00539 2.58872 D8 -1.68736 0.00004 0.00570 -0.00004 0.00566 -1.68170 D9 1.54672 -0.00036 -0.02622 0.00010 -0.02612 1.52060 D10 -0.58208 -0.00030 -0.02624 -0.00007 -0.02631 -0.60839 D11 -2.63401 -0.00055 -0.02599 0.00002 -0.02596 -2.65998 D12 -2.97354 0.00028 -0.00251 0.00140 -0.00111 -2.97465 D13 1.16580 0.00032 -0.00253 0.00146 -0.00107 1.16474 D14 -0.87170 0.00029 -0.00255 0.00136 -0.00119 -0.87289 D15 1.16769 -0.00008 -0.00259 0.00128 -0.00131 1.16638 D16 -0.97616 -0.00005 -0.00260 0.00134 -0.00126 -0.97742 D17 -3.01366 -0.00007 -0.00262 0.00124 -0.00139 -3.01505 D18 -0.87980 0.00009 -0.00300 0.00154 -0.00146 -0.88126 D19 -3.02364 0.00012 -0.00302 0.00160 -0.00142 -3.02506 D20 1.22204 0.00010 -0.00304 0.00150 -0.00154 1.22050 D21 3.10461 -0.00018 0.00150 -0.00047 0.00103 3.10564 D22 -1.06582 -0.00015 0.00104 -0.00026 0.00078 -1.06504 D23 0.99103 -0.00026 0.00130 -0.00041 0.00089 0.99191 D24 -1.07090 0.00005 0.00193 -0.00028 0.00166 -1.06925 D25 1.04185 0.00008 0.00148 -0.00007 0.00141 1.04326 D26 3.09869 -0.00002 0.00174 -0.00022 0.00152 3.10021 D27 1.06392 0.00006 0.00202 -0.00034 0.00168 1.06561 D28 -3.10651 0.00009 0.00157 -0.00013 0.00144 -3.10507 D29 -1.04967 -0.00001 0.00182 -0.00028 0.00155 -1.04812 D30 -2.92748 0.00008 -0.00114 -0.00090 -0.00205 -2.92953 D31 0.23515 -0.00010 -0.00112 -0.00083 -0.00195 0.23320 D32 -0.75690 0.00004 -0.00117 -0.00098 -0.00216 -0.75905 D33 2.40573 -0.00014 -0.00115 -0.00091 -0.00206 2.40367 D34 1.23466 0.00012 -0.00115 -0.00080 -0.00194 1.23271 D35 -1.88590 -0.00007 -0.00112 -0.00072 -0.00184 -1.88774 D36 3.07783 -0.00007 0.00073 -0.00062 0.00011 3.07794 D37 -1.02141 0.00004 0.00118 -0.00059 0.00059 -1.02082 D38 1.04750 -0.00007 0.00101 -0.00071 0.00030 1.04779 D39 0.96219 -0.00004 0.00100 -0.00060 0.00041 0.96260 D40 -3.13705 0.00007 0.00145 -0.00057 0.00088 -3.13617 D41 -1.06814 -0.00004 0.00128 -0.00069 0.00059 -1.06755 D42 -1.09227 -0.00012 0.00085 -0.00070 0.00014 -1.09213 D43 1.09168 -0.00001 0.00130 -0.00068 0.00062 1.09230 D44 -3.12260 -0.00011 0.00112 -0.00080 0.00032 -3.12228 D45 -3.10891 -0.00012 -0.00000 -0.00015 -0.00016 -3.10907 D46 0.01250 0.00006 -0.00003 -0.00023 -0.00025 0.01225 D47 -1.14153 0.00002 0.00372 0.00157 0.00529 -1.13624 D48 1.99845 -0.00032 0.00421 0.00216 0.00637 2.00483 D49 2.97650 0.00008 0.00316 0.00163 0.00479 2.98129 D50 -0.16670 -0.00026 0.00365 0.00222 0.00587 -0.16082 D51 0.90035 0.00007 0.00364 0.00176 0.00540 0.90575 D52 -2.24285 -0.00027 0.00412 0.00236 0.00648 -2.23637 D53 2.98700 0.00016 -0.00045 0.00091 0.00046 2.98746 D54 -1.30670 -0.00008 -0.00033 0.00055 0.00022 -1.30648 D55 -1.14000 0.00011 0.00028 0.00107 0.00135 -1.13865 D56 0.84949 -0.00013 0.00040 0.00071 0.00111 0.85059 D57 0.92180 0.00017 -0.00033 0.00093 0.00061 0.92240 D58 2.91128 -0.00007 -0.00021 0.00057 0.00037 2.91165 D59 3.13541 -0.00035 0.00111 0.00050 0.00161 3.13702 D60 -0.00461 -0.00002 0.00062 -0.00008 0.00055 -0.00406 Item Value Threshold Converged? Maximum Force 0.000948 0.002500 YES RMS Force 0.000271 0.001667 YES Maximum Displacement 0.049756 0.010000 NO RMS Displacement 0.014402 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350700 0.000000 3 C 1.516582 2.365110 0.000000 4 O 1.213787 2.266342 2.424536 0.000000 5 C 2.382679 1.447896 3.717090 2.697005 0.000000 6 C 2.517040 3.666880 1.527797 2.848645 4.863554 7 C 3.170168 2.447011 4.454783 3.291330 1.526300 8 C 3.859848 4.873753 2.523354 4.302667 6.188671 9 C 4.541083 3.816743 5.920793 4.436635 2.538516 10 O 4.886783 5.982373 3.710326 5.120290 7.219752 11 O 4.324113 5.145708 2.848974 4.960540 6.540572 12 C 5.559766 4.964619 6.849593 5.385570 3.881967 13 N 5.279661 4.274950 6.589323 5.381236 2.955156 14 O 5.527318 5.251401 6.786467 5.137664 4.339610 15 O 6.573553 5.845451 7.793985 6.512000 4.783513 16 H 2.144977 2.458342 1.093703 3.229973 3.881237 17 H 2.132247 2.804590 1.096734 2.971862 4.129090 18 H 2.503993 2.076507 3.965432 2.378942 1.093324 19 H 3.209333 2.030101 4.362591 3.678818 1.089409 20 H 2.845060 3.903504 2.185176 3.062341 4.982149 21 H 2.689845 4.007149 2.164302 2.574310 5.013580 22 H 2.955210 2.705458 4.217412 2.818686 2.154345 23 H 3.569063 2.671690 4.590301 3.970697 2.155000 24 H 4.610348 4.100449 6.089626 4.249973 2.756259 25 H 5.681202 6.720673 4.389993 5.990404 8.016024 26 H 6.152688 5.210995 7.514714 6.134304 3.831521 27 H 5.679101 4.578880 6.862019 5.929756 3.447224 28 H 6.385691 6.115174 7.573070 6.014333 5.256461 6 7 8 9 10 6 C 0.000000 7 C 5.647528 0.000000 8 C 1.511628 6.898566 0.000000 9 C 7.026744 1.543016 8.347259 0.000000 10 O 2.371092 8.003213 1.355704 9.390427 0.000000 11 O 2.430614 7.122913 1.211898 8.635723 2.252391 12 C 7.948539 2.517777 9.188064 1.532337 10.264152 13 N 7.791429 2.472286 9.091424 1.459999 10.157106 14 O 7.713853 2.962403 8.930377 2.401296 9.937811 15 O 8.980779 3.443183 10.166767 2.433914 11.295075 16 H 2.181244 4.804475 2.851405 6.251542 4.013400 17 H 2.159682 4.528793 2.698294 6.055731 4.011790 18 H 4.822848 2.170349 6.264861 2.802857 7.142446 19 H 5.568296 2.173724 6.830592 2.807106 7.867520 20 H 1.095597 5.988027 2.136515 7.262439 2.521802 21 H 1.096753 5.608333 2.125678 6.913467 2.705759 22 H 5.255959 1.094103 6.494141 2.165449 7.559411 23 H 5.943029 1.098158 7.037536 2.170441 8.243414 24 H 7.009877 2.152236 8.417306 1.097356 9.345636 25 H 3.200322 8.753178 1.876407 10.181371 0.976356 26 H 8.654262 3.355060 9.996088 2.040741 11.019645 27 H 8.174551 2.778285 9.380438 2.028431 10.523340 28 H 8.503873 3.820205 9.656885 3.232563 10.678463 11 12 13 14 15 11 O 0.000000 12 C 9.384223 0.000000 13 N 9.340133 2.490665 0.000000 14 O 9.171713 1.352633 3.678056 0.000000 15 O 10.272423 1.212014 2.810282 2.253901 0.000000 16 H 2.998997 7.286733 6.694065 7.405761 8.147924 17 H 2.622141 6.778258 6.802948 6.649380 7.655552 18 H 6.804211 4.189053 3.336427 4.477745 5.209142 19 H 7.127838 4.233469 2.645044 4.961642 4.940637 20 H 3.193564 8.328298 7.925704 8.161255 9.387375 21 H 3.043708 7.715209 7.846302 7.305783 8.802534 22 H 6.753222 2.705952 3.407930 2.611729 3.772613 23 H 7.076050 2.770232 2.741814 3.365601 3.391531 24 H 8.850558 2.128722 2.084307 2.581102 3.137008 25 H 2.277938 11.009330 10.939453 10.678087 12.007089 26 H 10.293877 2.738788 1.019052 3.922573 2.866934 27 H 9.501395 2.600271 1.020393 3.903229 2.551973 28 H 9.834863 1.880232 4.362744 0.976983 2.290250 16 17 18 19 20 16 H 0.000000 17 H 1.751304 0.000000 18 H 4.249124 4.547432 0.000000 19 H 4.268483 4.813718 1.784299 0.000000 20 H 2.523327 3.080966 4.775597 5.589003 0.000000 21 H 3.080469 2.561398 4.847573 5.866438 1.744207 22 H 4.799443 4.188111 2.498862 3.068866 5.702203 23 H 4.817334 4.472340 3.069772 2.505378 6.395564 24 H 6.499568 6.355969 2.571088 3.139320 7.135551 25 H 4.603548 4.528981 8.011563 8.640246 3.443231 26 H 7.642053 7.761097 4.019216 3.514888 8.737054 27 H 6.905362 6.948094 4.058795 3.067981 8.399908 28 H 8.206618 7.339070 5.446516 5.840713 9.011653 21 22 23 24 25 21 H 0.000000 22 H 5.031419 0.000000 23 H 6.012511 1.771074 0.000000 24 H 6.801606 2.478865 3.061225 0.000000 25 H 3.550702 8.306598 8.910226 10.193155 0.000000 26 H 8.658503 4.176634 3.699330 2.324731 11.828508 27 H 8.282376 3.735218 2.635020 2.917818 11.250081 28 H 8.063514 3.464391 4.047213 3.479376 11.383232 26 27 28 26 H 0.000000 27 H 1.617283 0.000000 28 H 4.513014 4.438237 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131874 -0.347693 -0.291742 2 8 0 -0.253396 -1.161409 0.333183 3 6 0 -2.460449 -0.317932 0.439025 4 8 0 -0.880425 0.278883 -1.300432 5 6 0 1.059665 -1.282355 -0.264853 6 6 0 -3.604826 0.075737 -0.493493 7 6 0 1.988110 -0.183731 0.245642 8 6 0 -4.890854 0.335810 0.257181 9 6 0 3.408890 -0.323406 -0.339828 10 8 0 -5.948658 0.422012 -0.586356 11 8 0 -4.999988 0.478116 1.455737 12 6 0 4.282016 0.847067 0.124606 13 7 0 3.983394 -1.622392 -0.001930 14 8 0 3.854543 2.036102 -0.358175 15 8 0 5.250931 0.738622 0.844621 16 1 0 -2.640245 -1.289687 0.907588 17 1 0 -2.386239 0.407199 1.258479 18 1 0 0.957676 -1.230445 -1.352172 19 1 0 1.418912 -2.269751 0.022902 20 1 0 -3.786018 -0.687398 -1.258430 21 1 0 -3.342588 0.986084 -1.046093 22 1 0 1.580832 0.794434 -0.027084 23 1 0 2.039430 -0.231846 1.341544 24 1 0 3.334141 -0.252445 -1.432333 25 1 0 -6.723917 0.619151 -0.026551 26 1 0 4.853813 -1.753798 -0.515322 27 1 0 4.257385 -1.608048 0.980885 28 1 0 4.464941 2.713691 -0.007769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654600 0.1628962 0.1580297 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.3652614212 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810136365 A.U. after 11 cycles Convg = 0.8406D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000949346 RMS 0.000265212 Step number 75 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 5.00D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00001 0.00040 0.00129 0.00197 0.00316 Eigenvalues --- 0.00354 0.00579 0.00813 0.02970 0.03384 Eigenvalues --- 0.03751 0.03864 0.03990 0.04382 0.04539 Eigenvalues --- 0.04699 0.05009 0.05063 0.05128 0.05204 Eigenvalues --- 0.05302 0.05459 0.05546 0.05781 0.06344 Eigenvalues --- 0.07910 0.08881 0.09663 0.11018 0.11387 Eigenvalues --- 0.12138 0.13148 0.14011 0.14353 0.16061 Eigenvalues --- 0.16412 0.16923 0.17230 0.17430 0.19127 Eigenvalues --- 0.20103 0.21412 0.21796 0.23310 0.23370 Eigenvalues --- 0.24034 0.26113 0.26463 0.27047 0.27919 Eigenvalues --- 0.28320 0.29495 0.30884 0.33726 0.34160 Eigenvalues --- 0.34317 0.34384 0.34469 0.34528 0.34555 Eigenvalues --- 0.34945 0.35163 0.35542 0.36219 0.37569 Eigenvalues --- 0.38373 0.43749 0.44446 0.45357 0.51940 Eigenvalues --- 0.62730 0.74444 0.76731 0.89133 0.93619 Eigenvalues --- 0.94579 1.00864 10.087251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.110 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17834 -0.12192 0.48158 -0.51679 -0.18375 DIIS coeff's: 0.04568 0.00906 0.10791 0.01005 -0.00630 DIIS coeff's: -0.00919 -0.02458 0.03481 -0.00489 Cosine: 0.938 > 0.500 Length: 0.663 GDIIS step was calculated using 14 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00571984 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55245 -0.00009 0.00011 0.00009 0.00020 2.55265 R2 2.86592 -0.00020 -0.00003 -0.00003 -0.00005 2.86587 R3 2.29373 0.00020 -0.00001 -0.00001 -0.00002 2.29370 R4 2.73613 -0.00004 -0.00017 0.00005 -0.00012 2.73600 R5 2.88712 -0.00015 -0.00005 -0.00001 -0.00007 2.88705 R6 2.06680 0.00002 0.00000 0.00002 0.00002 2.06682 R7 2.07253 0.00019 0.00003 0.00003 0.00006 2.07259 R8 2.88429 -0.00004 0.00016 -0.00003 0.00013 2.88442 R9 2.06608 -0.00004 0.00003 -0.00001 0.00003 2.06611 R10 2.05868 -0.00008 -0.00006 -0.00001 -0.00007 2.05862 R11 2.85656 -0.00010 -0.00003 0.00002 -0.00001 2.85655 R12 2.07038 -0.00011 -0.00003 -0.00002 -0.00005 2.07033 R13 2.07256 0.00008 0.00001 -0.00001 -0.00000 2.07256 R14 2.91588 0.00033 -0.00020 0.00011 -0.00009 2.91579 R15 2.06756 -0.00018 -0.00006 -0.00001 -0.00006 2.06749 R16 2.07522 0.00009 0.00001 0.00003 0.00004 2.07526 R17 2.56191 0.00011 0.00002 0.00004 0.00006 2.56197 R18 2.29016 -0.00003 0.00001 0.00002 0.00002 2.29018 R19 2.89570 0.00009 0.00008 -0.00006 0.00002 2.89572 R20 2.75900 -0.00078 0.00017 0.00006 0.00023 2.75923 R21 2.07370 0.00033 0.00004 -0.00004 0.00001 2.07371 R22 1.84505 -0.00044 -0.00001 0.00002 0.00001 1.84506 R23 2.55611 0.00055 0.00003 -0.00001 0.00001 2.55612 R24 2.29037 -0.00025 -0.00001 0.00002 0.00001 2.29039 R25 1.92573 -0.00018 0.00001 0.00002 0.00004 1.92577 R26 1.92826 0.00004 0.00001 0.00002 0.00003 1.92830 R27 1.84623 -0.00068 0.00000 0.00002 0.00002 1.84625 A1 1.93761 -0.00052 -0.00005 0.00001 -0.00004 1.93757 A2 2.16608 0.00049 -0.00006 -0.00014 -0.00021 2.16587 A3 2.17947 0.00003 0.00011 0.00014 0.00025 2.17972 A4 2.03649 0.00077 -0.00023 0.00004 -0.00019 2.03630 A5 1.94672 0.00036 0.00009 0.00021 0.00031 1.94702 A6 1.91029 -0.00013 -0.00006 -0.00004 -0.00011 1.91018 A7 1.88991 -0.00027 -0.00009 0.00001 -0.00008 1.88983 A8 1.94690 0.00038 0.00008 -0.00008 -0.00000 1.94690 A9 1.91386 -0.00014 0.00012 -0.00006 0.00007 1.91393 A10 1.85300 -0.00026 -0.00015 -0.00006 -0.00021 1.85278 A11 1.93197 -0.00014 0.00046 0.00001 0.00047 1.93245 A12 1.89886 0.00030 0.00013 0.00006 0.00019 1.89905 A13 1.83969 -0.00006 -0.00047 0.00004 -0.00043 1.83926 A14 1.93392 -0.00006 -0.00020 -0.00004 -0.00024 1.93368 A15 1.94277 -0.00009 0.00004 -0.00002 0.00002 1.94279 A16 1.91398 0.00006 0.00003 -0.00004 -0.00001 1.91396 A17 1.95894 -0.00006 -0.00001 -0.00013 -0.00013 1.95881 A18 1.95040 -0.00001 0.00003 -0.00005 -0.00002 1.95038 A19 1.92017 -0.00002 0.00003 0.00003 0.00007 1.92024 A20 1.90272 0.00001 0.00001 0.00014 0.00015 1.90287 A21 1.88686 0.00005 -0.00005 -0.00002 -0.00007 1.88679 A22 1.83995 0.00003 -0.00002 0.00003 0.00001 1.83996 A23 1.94770 -0.00022 0.00005 0.00011 0.00015 1.94786 A24 1.91103 0.00003 -0.00007 -0.00009 -0.00016 1.91087 A25 1.90781 -0.00004 -0.00011 0.00006 -0.00004 1.90777 A26 1.90615 0.00013 0.00004 -0.00003 0.00001 1.90616 A27 1.90886 0.00017 0.00003 0.00002 0.00004 1.90890 A28 1.88108 -0.00007 0.00006 -0.00006 -0.00000 1.88107 A29 1.94525 0.00001 -0.00003 0.00014 0.00011 1.94536 A30 2.19932 -0.00007 0.00001 -0.00012 -0.00011 2.19921 A31 2.13842 0.00006 0.00001 -0.00002 -0.00001 2.13841 A32 1.91826 -0.00012 0.00034 -0.00003 0.00032 1.91858 A33 1.93376 -0.00005 0.00006 -0.00002 0.00003 1.93379 A34 1.88513 0.00008 0.00005 0.00001 0.00006 1.88519 A35 1.96627 0.00018 0.00004 -0.00003 0.00001 1.96628 A36 1.86624 0.00001 -0.00033 0.00006 -0.00027 1.86597 A37 1.89099 -0.00010 -0.00019 0.00002 -0.00017 1.89082 A38 1.85005 0.00007 -0.00007 0.00006 -0.00001 1.85004 A39 1.96407 -0.00084 -0.00008 0.00013 0.00005 1.96412 A40 2.17393 0.00095 0.00010 -0.00009 0.00002 2.17395 A41 2.14519 -0.00011 -0.00003 -0.00004 -0.00007 2.14512 A42 1.91159 -0.00048 -0.00003 -0.00001 -0.00004 1.91155 A43 1.89238 0.00000 0.00025 0.00002 0.00027 1.89265 A44 1.83144 0.00001 -0.00012 -0.00002 -0.00014 1.83130 A45 1.85898 -0.00012 0.00001 0.00001 0.00002 1.85900 D1 3.14008 0.00088 -0.00046 0.00018 -0.00028 3.13980 D2 -0.00804 0.00024 -0.00033 0.00003 -0.00029 -0.00834 D3 -2.72244 -0.00073 -0.00025 -0.00058 -0.00083 -2.72327 D4 -0.55947 -0.00009 -0.00013 -0.00056 -0.00070 -0.56016 D5 1.45330 -0.00061 -0.00040 -0.00065 -0.00105 1.45225 D6 0.42575 -0.00009 -0.00039 -0.00043 -0.00081 0.42493 D7 2.58872 0.00055 -0.00027 -0.00041 -0.00068 2.58804 D8 -1.68170 0.00003 -0.00054 -0.00050 -0.00104 -1.68274 D9 1.52060 -0.00018 -0.00872 -0.00010 -0.00882 1.51178 D10 -0.60839 -0.00022 -0.00886 -0.00009 -0.00895 -0.61734 D11 -2.65998 -0.00040 -0.00871 -0.00010 -0.00880 -2.66878 D12 -2.97465 0.00028 -0.00103 0.00053 -0.00050 -2.97515 D13 1.16474 0.00032 -0.00106 0.00048 -0.00058 1.16415 D14 -0.87289 0.00030 -0.00107 0.00045 -0.00063 -0.87352 D15 1.16638 -0.00008 -0.00107 0.00049 -0.00058 1.16580 D16 -0.97742 -0.00005 -0.00110 0.00044 -0.00066 -0.97809 D17 -3.01505 -0.00007 -0.00111 0.00041 -0.00071 -3.01576 D18 -0.88126 0.00009 -0.00100 0.00064 -0.00036 -0.88162 D19 -3.02506 0.00013 -0.00103 0.00059 -0.00044 -3.02550 D20 1.22050 0.00010 -0.00105 0.00056 -0.00049 1.22001 D21 3.10564 -0.00019 0.00098 0.00018 0.00116 3.10680 D22 -1.06504 -0.00015 0.00101 0.00015 0.00116 -1.06388 D23 0.99191 -0.00024 0.00099 0.00006 0.00104 0.99296 D24 -1.06925 0.00006 0.00132 0.00024 0.00156 -1.06769 D25 1.04326 0.00010 0.00135 0.00020 0.00156 1.04481 D26 3.10021 0.00001 0.00133 0.00011 0.00144 3.10165 D27 1.06561 0.00003 0.00124 0.00014 0.00138 1.06699 D28 -3.10507 0.00007 0.00127 0.00011 0.00138 -3.10369 D29 -1.04812 -0.00002 0.00125 0.00001 0.00126 -1.04686 D30 -2.92953 0.00010 -0.00084 0.00130 0.00046 -2.92907 D31 0.23320 -0.00010 -0.00076 0.00131 0.00055 0.23374 D32 -0.75905 0.00005 -0.00080 0.00125 0.00045 -0.75860 D33 2.40367 -0.00014 -0.00072 0.00126 0.00054 2.40421 D34 1.23271 0.00012 -0.00085 0.00135 0.00051 1.23322 D35 -1.88774 -0.00007 -0.00077 0.00136 0.00059 -1.88715 D36 3.07794 -0.00005 0.00078 0.00008 0.00086 3.07880 D37 -1.02082 0.00005 0.00113 0.00000 0.00113 -1.01969 D38 1.04779 -0.00005 0.00096 0.00002 0.00098 1.04877 D39 0.96260 -0.00004 0.00081 0.00015 0.00096 0.96356 D40 -3.13617 0.00007 0.00115 0.00007 0.00122 -3.13494 D41 -1.06755 -0.00003 0.00099 0.00008 0.00107 -1.06648 D42 -1.09213 -0.00012 0.00070 0.00023 0.00093 -1.09119 D43 1.09230 -0.00002 0.00104 0.00016 0.00120 1.09349 D44 -3.12228 -0.00012 0.00088 0.00017 0.00105 -3.12123 D45 -3.10907 -0.00012 0.00006 0.00003 0.00009 -3.10898 D46 0.01225 0.00007 -0.00002 0.00002 0.00000 0.01225 D47 -1.13624 0.00004 0.00315 0.00030 0.00345 -1.13279 D48 2.00483 -0.00032 0.00350 0.00029 0.00379 2.00862 D49 2.98129 0.00007 0.00279 0.00038 0.00317 2.98446 D50 -0.16082 -0.00029 0.00314 0.00036 0.00350 -0.15732 D51 0.90575 0.00008 0.00321 0.00033 0.00354 0.90929 D52 -2.23637 -0.00029 0.00356 0.00032 0.00388 -2.23249 D53 2.98746 0.00017 -0.00005 0.00049 0.00044 2.98790 D54 -1.30648 -0.00007 -0.00008 0.00048 0.00039 -1.30609 D55 -1.13865 0.00011 0.00047 0.00041 0.00089 -1.13777 D56 0.85059 -0.00013 0.00044 0.00040 0.00084 0.85144 D57 0.92240 0.00017 -0.00003 0.00048 0.00045 0.92285 D58 2.91165 -0.00007 -0.00006 0.00047 0.00040 2.91205 D59 3.13702 -0.00038 0.00074 -0.00023 0.00051 3.13753 D60 -0.00406 -0.00002 0.00039 -0.00022 0.00018 -0.00389 Item Value Threshold Converged? Maximum Force 0.000949 0.002500 YES RMS Force 0.000265 0.001667 YES Maximum Displacement 0.019429 0.010000 NO RMS Displacement 0.005718 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350804 0.000000 3 C 1.516553 2.365137 0.000000 4 O 1.213775 2.266300 2.424653 0.000000 5 C 2.382570 1.447831 3.716971 2.696614 0.000000 6 C 2.517248 3.667249 1.527762 2.849074 4.863754 7 C 3.165736 2.447413 4.452369 3.282451 1.526367 8 C 3.859937 4.873723 2.523209 4.303264 6.188585 9 C 4.537477 3.817052 5.918636 4.428927 2.538665 10 O 4.887078 5.982622 3.710259 5.121141 7.219964 11 O 4.323973 5.145226 2.848735 4.960994 6.540084 12 C 5.554782 4.965269 6.846571 5.374680 3.882310 13 N 5.277719 4.275287 6.588506 5.376625 2.954793 14 O 5.519471 5.250076 6.780105 5.123383 4.339118 15 O 6.570189 5.847851 7.793125 6.502242 4.784665 16 H 2.144880 2.458412 1.093713 3.229864 3.881118 17 H 2.132186 2.804071 1.096765 2.972293 4.128645 18 H 2.506544 2.076599 3.966757 2.383758 1.093338 19 H 3.210612 2.029699 4.363193 3.680961 1.089374 20 H 2.845031 3.904045 2.185113 3.062063 4.982350 21 H 2.690464 4.007811 2.164319 2.575507 5.014224 22 H 2.948289 2.705293 4.213173 2.804956 2.154263 23 H 3.564277 2.672642 4.587895 3.961131 2.155042 24 H 4.607601 4.100718 6.087708 4.243984 2.756936 25 H 5.681402 6.720704 4.389862 5.991254 8.016053 26 H 6.151103 5.211461 7.514055 6.130243 3.831527 27 H 5.676403 4.579060 6.860840 5.923810 3.446376 28 H 6.378158 6.114619 7.567205 5.999827 5.256371 6 7 8 9 10 6 C 0.000000 7 C 5.642832 0.000000 8 C 1.511624 6.894878 0.000000 9 C 7.022365 1.542969 8.343724 0.000000 10 O 2.371208 7.998703 1.355738 9.386000 0.000000 11 O 2.430557 7.120573 1.211911 8.633464 2.252425 12 C 7.941640 2.518028 9.182550 1.532349 10.256860 13 N 7.789999 2.472372 9.090172 1.460121 10.155962 14 O 7.702385 2.960874 8.920486 2.401354 9.925392 15 O 8.975935 3.444892 10.163471 2.433943 11.289970 16 H 2.181220 4.804768 2.850974 6.251691 4.012963 17 H 2.159725 4.526885 2.698334 6.054067 4.011932 18 H 4.824808 2.170245 6.266456 2.802137 7.144123 19 H 5.570950 2.173769 6.832014 2.807929 7.870339 20 H 1.095571 5.983033 2.136599 7.257577 2.521909 21 H 1.096752 5.601746 2.125623 6.907410 2.706059 22 H 5.247560 1.094071 6.487749 2.165388 7.551157 23 H 5.938339 1.098179 7.033713 2.170445 8.239031 24 H 7.005736 2.152244 8.414008 1.097359 9.341213 25 H 3.200404 8.749157 1.876433 10.177396 0.976362 26 H 8.652993 3.355151 9.994972 2.040837 11.018603 27 H 8.172611 2.778404 9.378724 2.028741 10.521811 28 H 8.492182 3.819444 9.646908 3.232630 10.665490 11 12 13 14 15 11 O 0.000000 12 C 9.381085 0.000000 13 N 9.338882 2.490786 0.000000 14 O 9.165005 1.352640 3.678447 0.000000 15 O 10.271607 1.212020 2.810128 2.253869 0.000000 16 H 2.998453 7.287239 6.695517 7.402729 8.151415 17 H 2.621996 6.776223 6.800972 6.645122 7.655167 18 H 6.805565 4.188990 3.334443 4.478240 5.209045 19 H 7.127330 4.233964 2.645390 4.961489 4.941637 20 H 3.193719 8.320667 7.925129 8.148265 9.382229 21 H 3.043421 7.705201 7.843426 7.291052 8.793812 22 H 6.749721 2.706701 3.407998 2.610295 3.774953 23 H 7.073276 2.770139 2.742472 3.362580 3.393990 24 H 8.848716 2.128530 2.084293 2.582337 3.135829 25 H 2.277959 11.002852 10.938312 10.666694 12.002871 26 H 10.292782 2.738494 1.019071 3.923603 2.864966 27 H 9.499626 2.600980 1.020411 3.903460 2.553436 28 H 9.828548 1.880262 4.363053 0.976994 2.290215 16 17 18 19 20 16 H 0.000000 17 H 1.751197 0.000000 18 H 4.248038 4.550027 0.000000 19 H 4.269200 4.811810 1.784274 0.000000 20 H 2.523497 3.080990 4.775785 5.593545 0.000000 21 H 3.080516 2.561305 4.851998 5.869441 1.744192 22 H 4.797989 4.186611 2.499139 3.068764 5.692148 23 H 4.819492 4.468698 3.069729 2.504948 6.391947 24 H 6.498608 6.355604 2.570877 3.141208 7.129810 25 H 4.602990 4.529045 8.013119 8.642290 3.443393 26 H 7.643361 7.759487 4.017572 3.515918 8.736444 27 H 6.907527 6.944989 4.056711 3.066910 8.399517 28 H 8.204648 7.335377 5.447171 5.840711 8.998416 21 22 23 24 25 21 H 0.000000 22 H 5.020647 0.000000 23 H 6.004581 1.771064 0.000000 24 H 6.796938 2.478458 3.061258 0.000000 25 H 3.550881 8.299422 8.906207 10.189256 0.000000 26 H 8.656003 4.176649 3.699791 2.324826 11.827472 27 H 8.278113 3.735706 2.635667 2.918001 11.248542 28 H 8.047821 3.464101 4.045132 3.480047 11.371412 26 27 28 26 H 0.000000 27 H 1.617223 0.000000 28 H 4.513553 4.438680 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129802 -0.348278 -0.291118 2 8 0 -0.253822 -1.169297 0.327960 3 6 0 -2.459970 -0.323767 0.436881 4 8 0 -0.874929 0.287586 -1.293099 5 6 0 1.060195 -1.286385 -0.268582 6 6 0 -3.601788 0.081579 -0.493711 7 6 0 1.986124 -0.186703 0.244403 8 6 0 -4.888956 0.335262 0.257189 9 6 0 3.407322 -0.321725 -0.341019 10 8 0 -5.945159 0.431551 -0.587317 11 8 0 -5.000094 0.465194 1.456978 12 6 0 4.278286 0.848988 0.126899 13 7 0 3.984338 -1.620761 -0.007083 14 8 0 3.846278 2.039155 -0.349028 15 8 0 5.249510 0.739819 0.843697 16 1 0 -2.642381 -1.300037 0.894956 17 1 0 -2.386208 0.392523 1.264155 18 1 0 0.959649 -1.233161 -1.355985 19 1 0 1.420864 -2.273478 0.018299 20 1 0 -3.782332 -0.672919 -1.267282 21 1 0 -3.337237 0.997563 -1.035792 22 1 0 1.576550 0.791008 -0.026373 23 1 0 2.037273 -0.236990 1.340236 24 1 0 3.332842 -0.247575 -1.433334 25 1 0 -6.721187 0.623789 -0.026863 26 1 0 4.855402 -1.748586 -0.520322 27 1 0 4.257739 -1.609422 0.975954 28 1 0 4.455922 2.716720 0.002763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6637013 0.1630903 0.1581563 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.5244965348 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RB+HF-LYP) = -818.810139622 A.U. after 9 cycles Convg = 0.7142D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000949527 RMS 0.000265919 Step number 76 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.87D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00001 0.00038 0.00123 0.00206 0.00337 Eigenvalues --- 0.00363 0.00580 0.00805 0.02973 0.03360 Eigenvalues --- 0.03755 0.03875 0.03996 0.04417 0.04537 Eigenvalues --- 0.04687 0.04976 0.05072 0.05130 0.05212 Eigenvalues --- 0.05306 0.05411 0.05556 0.05809 0.06298 Eigenvalues --- 0.07923 0.08923 0.09686 0.10796 0.11419 Eigenvalues --- 0.12240 0.13152 0.14080 0.14271 0.16060 Eigenvalues --- 0.16406 0.16876 0.17305 0.17378 0.19186 Eigenvalues --- 0.20030 0.21432 0.22021 0.23290 0.23464 Eigenvalues --- 0.24108 0.25924 0.26385 0.27132 0.28032 Eigenvalues --- 0.28260 0.29544 0.30815 0.33670 0.34083 Eigenvalues --- 0.34327 0.34376 0.34451 0.34527 0.34549 Eigenvalues --- 0.35013 0.35061 0.35438 0.36350 0.36587 Eigenvalues --- 0.38402 0.43775 0.44427 0.45490 0.52341 Eigenvalues --- 0.60656 0.74300 0.76695 0.88885 0.93541 Eigenvalues --- 0.94724 1.00250 4.530291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.449 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.09017 -0.42498 0.27081 -0.11768 -1.05969 DIIS coeff's: 0.06283 0.03263 0.01863 0.15185 0.01772 DIIS coeff's: -0.10891 0.04174 0.05630 -0.01963 -0.01180 Cosine: 0.932 > 0.500 Length: 0.902 GDIIS step was calculated using 15 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00537404 RMS(Int)= 0.00001136 Iteration 2 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55265 -0.00018 0.00038 0.00009 0.00047 2.55312 R2 2.86587 -0.00021 -0.00009 -0.00005 -0.00014 2.86573 R3 2.29370 0.00022 -0.00010 0.00002 -0.00009 2.29361 R4 2.73600 -0.00001 -0.00027 -0.00003 -0.00030 2.73570 R5 2.88705 -0.00014 -0.00020 -0.00004 -0.00024 2.88681 R6 2.06682 0.00001 0.00007 0.00002 0.00008 2.06690 R7 2.07259 0.00017 0.00012 -0.00004 0.00008 2.07267 R8 2.88442 -0.00004 0.00028 -0.00008 0.00020 2.88461 R9 2.06611 -0.00002 -0.00002 0.00001 -0.00002 2.06609 R10 2.05862 -0.00007 -0.00006 0.00003 -0.00002 2.05859 R11 2.85655 -0.00010 -0.00003 0.00006 0.00002 2.85658 R12 2.07033 -0.00009 -0.00011 0.00002 -0.00010 2.07023 R13 2.07256 0.00008 -0.00002 -0.00003 -0.00004 2.07252 R14 2.91579 0.00032 -0.00033 -0.00004 -0.00038 2.91541 R15 2.06749 -0.00020 -0.00011 0.00001 -0.00010 2.06739 R16 2.07526 0.00009 0.00006 0.00002 0.00009 2.07534 R17 2.56197 0.00007 0.00011 0.00000 0.00011 2.56209 R18 2.29018 -0.00005 0.00004 0.00001 0.00005 2.29023 R19 2.89572 0.00009 0.00006 -0.00010 -0.00004 2.89568 R20 2.75923 -0.00086 0.00049 0.00002 0.00051 2.75974 R21 2.07371 0.00034 0.00008 -0.00001 0.00007 2.07378 R22 1.84506 -0.00045 0.00000 0.00002 0.00003 1.84508 R23 2.55612 0.00054 0.00019 -0.00000 0.00018 2.55630 R24 2.29039 -0.00026 -0.00003 0.00002 -0.00001 2.29038 R25 1.92577 -0.00020 0.00007 0.00002 0.00009 1.92585 R26 1.92830 0.00002 0.00004 0.00004 0.00007 1.92837 R27 1.84625 -0.00070 0.00002 0.00001 0.00004 1.84629 A1 1.93757 -0.00051 -0.00043 -0.00008 -0.00050 1.93707 A2 2.16587 0.00050 0.00004 -0.00003 0.00000 2.16588 A3 2.17972 0.00000 0.00039 0.00011 0.00050 2.18022 A4 2.03630 0.00075 0.00032 0.00002 0.00034 2.03664 A5 1.94702 0.00031 0.00071 0.00004 0.00074 1.94777 A6 1.91018 -0.00011 -0.00036 0.00002 -0.00034 1.90984 A7 1.88983 -0.00025 -0.00018 0.00010 -0.00009 1.88975 A8 1.94690 0.00039 0.00013 -0.00009 0.00004 1.94694 A9 1.91393 -0.00013 0.00031 -0.00004 0.00027 1.91420 A10 1.85278 -0.00026 -0.00068 -0.00002 -0.00070 1.85209 A11 1.93245 -0.00009 0.00016 -0.00003 0.00013 1.93257 A12 1.89905 0.00026 0.00043 0.00005 0.00048 1.89953 A13 1.83926 -0.00007 -0.00013 -0.00013 -0.00025 1.83901 A14 1.93368 -0.00003 -0.00009 0.00010 0.00000 1.93368 A15 1.94279 -0.00012 -0.00021 -0.00003 -0.00024 1.94254 A16 1.91396 0.00005 -0.00014 0.00003 -0.00011 1.91385 A17 1.95881 -0.00005 -0.00027 -0.00005 -0.00032 1.95849 A18 1.95038 -0.00001 -0.00002 -0.00014 -0.00016 1.95023 A19 1.92024 -0.00002 0.00016 0.00004 0.00020 1.92044 A20 1.90287 0.00000 0.00013 0.00013 0.00026 1.90313 A21 1.88679 0.00005 -0.00007 0.00008 0.00001 1.88680 A22 1.83996 0.00003 0.00008 -0.00005 0.00004 1.84000 A23 1.94786 -0.00025 0.00018 -0.00005 0.00013 1.94798 A24 1.91087 0.00005 -0.00013 -0.00004 -0.00017 1.91070 A25 1.90777 -0.00003 -0.00016 0.00019 0.00003 1.90780 A26 1.90616 0.00013 0.00025 -0.00006 0.00019 1.90635 A27 1.90890 0.00018 0.00005 0.00001 0.00006 1.90895 A28 1.88107 -0.00007 -0.00019 -0.00005 -0.00024 1.88083 A29 1.94536 -0.00001 0.00015 0.00010 0.00026 1.94562 A30 2.19921 -0.00005 -0.00022 0.00000 -0.00021 2.19900 A31 2.13841 0.00006 0.00006 -0.00011 -0.00004 2.13837 A32 1.91858 -0.00012 0.00084 0.00002 0.00085 1.91943 A33 1.93379 -0.00004 -0.00015 -0.00004 -0.00019 1.93360 A34 1.88519 0.00007 0.00028 -0.00009 0.00019 1.88538 A35 1.96628 0.00017 0.00008 0.00005 0.00012 1.96641 A36 1.86597 0.00002 -0.00060 0.00006 -0.00054 1.86543 A37 1.89082 -0.00010 -0.00047 0.00000 -0.00046 1.89036 A38 1.85004 0.00007 -0.00005 0.00005 -0.00000 1.85004 A39 1.96412 -0.00085 -0.00016 0.00005 -0.00011 1.96401 A40 2.17395 0.00095 0.00025 -0.00003 0.00022 2.17417 A41 2.14512 -0.00010 -0.00009 -0.00002 -0.00011 2.14501 A42 1.91155 -0.00049 -0.00013 -0.00007 -0.00020 1.91136 A43 1.89265 -0.00004 0.00042 -0.00004 0.00037 1.89302 A44 1.83130 0.00003 -0.00040 -0.00002 -0.00041 1.83089 A45 1.85900 -0.00013 -0.00006 0.00004 -0.00002 1.85898 D1 3.13980 0.00090 -0.00001 0.00011 0.00009 3.13989 D2 -0.00834 0.00027 -0.00029 -0.00004 -0.00033 -0.00867 D3 -2.72327 -0.00072 -0.00379 -0.00171 -0.00550 -2.72877 D4 -0.56016 -0.00009 -0.00340 -0.00178 -0.00518 -0.56535 D5 1.45225 -0.00059 -0.00450 -0.00174 -0.00624 1.44601 D6 0.42493 -0.00009 -0.00351 -0.00156 -0.00507 0.41986 D7 2.58804 0.00054 -0.00312 -0.00163 -0.00475 2.58329 D8 -1.68274 0.00003 -0.00422 -0.00159 -0.00581 -1.68855 D9 1.51178 -0.00011 -0.00323 0.00013 -0.00310 1.50868 D10 -0.61734 -0.00019 -0.00350 -0.00000 -0.00350 -0.62084 D11 -2.66878 -0.00034 -0.00348 0.00001 -0.00347 -2.67225 D12 -2.97515 0.00028 -0.00014 -0.00047 -0.00062 -2.97576 D13 1.16415 0.00032 -0.00010 -0.00050 -0.00060 1.16355 D14 -0.87352 0.00030 -0.00030 -0.00038 -0.00068 -0.87420 D15 1.16580 -0.00008 -0.00028 -0.00046 -0.00074 1.16506 D16 -0.97809 -0.00004 -0.00024 -0.00049 -0.00073 -0.97881 D17 -3.01576 -0.00006 -0.00043 -0.00037 -0.00080 -3.01656 D18 -0.88162 0.00008 0.00029 -0.00036 -0.00007 -0.88169 D19 -3.02550 0.00012 0.00033 -0.00038 -0.00005 -3.02556 D20 1.22001 0.00010 0.00014 -0.00027 -0.00013 1.21988 D21 3.10680 -0.00019 0.00045 -0.00023 0.00022 3.10702 D22 -1.06388 -0.00016 0.00078 -0.00036 0.00042 -1.06345 D23 0.99296 -0.00023 0.00038 -0.00033 0.00005 0.99300 D24 -1.06769 0.00006 0.00103 -0.00012 0.00091 -1.06678 D25 1.04481 0.00010 0.00137 -0.00025 0.00112 1.04593 D26 3.10165 0.00002 0.00096 -0.00022 0.00074 3.10239 D27 1.06699 0.00003 0.00064 -0.00003 0.00060 1.06759 D28 -3.10369 0.00006 0.00097 -0.00017 0.00080 -3.10289 D29 -1.04686 -0.00002 0.00057 -0.00014 0.00043 -1.04643 D30 -2.92907 0.00010 -0.00130 0.00069 -0.00061 -2.92968 D31 0.23374 -0.00010 -0.00129 0.00064 -0.00065 0.23309 D32 -0.75860 0.00006 -0.00141 0.00056 -0.00085 -0.75944 D33 2.40421 -0.00014 -0.00141 0.00052 -0.00089 2.40333 D34 1.23322 0.00012 -0.00128 0.00062 -0.00066 1.23256 D35 -1.88715 -0.00008 -0.00127 0.00057 -0.00070 -1.88786 D36 3.07880 -0.00005 0.00022 -0.00084 -0.00063 3.07818 D37 -1.01969 0.00006 0.00081 -0.00080 0.00001 -1.01968 D38 1.04877 -0.00004 0.00032 -0.00087 -0.00055 1.04822 D39 0.96356 -0.00004 0.00010 -0.00072 -0.00062 0.96294 D40 -3.13494 0.00007 0.00070 -0.00068 0.00002 -3.13492 D41 -1.06648 -0.00003 0.00021 -0.00075 -0.00054 -1.06702 D42 -1.09119 -0.00013 0.00017 -0.00063 -0.00047 -1.09166 D43 1.09349 -0.00002 0.00076 -0.00059 0.00017 1.09366 D44 -3.12123 -0.00013 0.00027 -0.00066 -0.00039 -3.12162 D45 -3.10898 -0.00012 -0.00013 -0.00013 -0.00026 -3.10924 D46 0.01225 0.00007 -0.00014 -0.00009 -0.00023 0.01203 D47 -1.13279 0.00004 0.00629 -0.00069 0.00560 -1.12719 D48 2.00862 -0.00032 0.00703 -0.00060 0.00643 2.01505 D49 2.98446 0.00006 0.00581 -0.00069 0.00512 2.98958 D50 -0.15732 -0.00030 0.00655 -0.00060 0.00595 -0.15137 D51 0.90929 0.00007 0.00672 -0.00076 0.00597 0.91526 D52 -2.23249 -0.00029 0.00746 -0.00066 0.00680 -2.22569 D53 2.98790 0.00017 0.00038 0.00171 0.00210 2.98999 D54 -1.30609 -0.00007 0.00007 0.00164 0.00171 -1.30438 D55 -1.13777 0.00011 0.00142 0.00174 0.00316 -1.13461 D56 0.85144 -0.00014 0.00111 0.00166 0.00277 0.85421 D57 0.92285 0.00017 0.00042 0.00184 0.00226 0.92511 D58 2.91205 -0.00007 0.00011 0.00176 0.00187 2.91392 D59 3.13753 -0.00038 0.00117 -0.00013 0.00104 3.13857 D60 -0.00389 -0.00002 0.00045 -0.00023 0.00022 -0.00366 Item Value Threshold Converged? Maximum Force 0.000950 0.002500 YES RMS Force 0.000266 0.001667 YES Maximum Displacement 0.017971 0.010000 NO RMS Displacement 0.005371 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351054 0.000000 3 C 1.516480 2.364869 0.000000 4 O 1.213728 2.266486 2.424857 0.000000 5 C 2.382895 1.447672 3.716775 2.697176 0.000000 6 C 2.517718 3.668564 1.527635 2.849354 4.865410 7 C 3.164549 2.447478 4.451370 3.279982 1.526471 8 C 3.860089 4.873688 2.522840 4.304173 6.189001 9 C 4.536561 3.816937 5.917717 4.427070 2.538695 10 O 4.887776 5.984068 3.710218 5.122027 7.222061 11 O 4.323507 5.143096 2.847973 4.962213 6.538344 12 C 5.553718 4.965898 6.845901 5.371598 3.882804 13 N 5.277427 4.275134 6.587809 5.376089 2.954737 14 O 5.514707 5.247367 6.775342 5.116864 4.337492 15 O 6.571912 5.851615 7.795875 6.501026 4.787157 16 H 2.144600 2.459029 1.093757 3.228987 3.881177 17 H 2.132091 2.800802 1.096808 2.974465 4.126062 18 H 2.508383 2.076802 3.967914 2.386972 1.093330 19 H 3.211359 2.029367 4.362978 3.682457 1.089361 20 H 2.845209 3.907114 2.184850 3.060179 4.985585 21 H 2.691602 4.009081 2.164334 2.577640 5.016350 22 H 2.946096 2.705057 4.211669 2.800563 2.154188 23 H 3.562686 2.672843 4.586374 3.958047 2.155189 24 H 4.607224 4.100555 6.087344 4.243172 2.756891 25 H 5.681848 6.721272 4.389615 5.992393 8.017270 26 H 6.151679 5.211968 7.514139 6.130801 3.832286 27 H 5.674743 4.577748 6.858628 5.921835 3.445289 28 H 6.374518 6.113333 7.563824 5.993840 5.255664 6 7 8 9 10 6 C 0.000000 7 C 5.640968 0.000000 8 C 1.511636 6.892534 0.000000 9 C 7.021151 1.542770 8.341933 0.000000 10 O 2.371473 7.996705 1.355798 9.384817 0.000000 11 O 2.430460 7.117637 1.211936 8.630797 2.252474 12 C 7.938656 2.518601 9.179483 1.532327 10.253156 13 N 7.790652 2.472263 9.089420 1.460392 10.157053 14 O 7.694263 2.958522 8.912579 2.401325 9.916028 15 O 8.975869 3.448003 10.163491 2.434058 11.289117 16 H 2.181169 4.806072 2.850252 6.252439 4.012811 17 H 2.159842 4.524168 2.698156 6.051564 4.011853 18 H 4.828639 2.170332 6.269350 2.801819 7.148751 19 H 5.574116 2.173679 6.833097 2.808092 7.874253 20 H 1.095519 5.982282 2.136763 7.257417 2.522764 21 H 1.096730 5.598567 2.125627 6.905388 2.706042 22 H 5.243392 1.094017 6.484084 2.165313 7.546633 23 H 5.935418 1.098224 7.029853 2.170346 8.235542 24 H 7.005592 2.152242 8.413659 1.097398 9.341482 25 H 3.200613 8.746787 1.876494 10.175762 0.976376 26 H 8.654799 3.355129 9.995358 2.040975 11.021070 27 H 8.171276 2.777774 9.375673 2.029268 10.520502 28 H 8.484448 3.818452 9.639573 3.232626 10.655991 11 12 13 14 15 11 O 0.000000 12 C 9.378476 0.000000 13 N 9.335661 2.491091 0.000000 14 O 9.158531 1.352736 3.679141 0.000000 15 O 10.272317 1.212016 2.810191 2.253885 0.000000 16 H 2.996844 7.289389 6.696332 7.400619 8.157852 17 H 2.621451 6.774719 6.796953 6.640715 7.656785 18 H 6.806527 4.188911 3.333826 4.477447 5.209692 19 H 7.124715 4.234467 2.645376 4.960247 4.944011 20 H 3.193603 8.318233 7.928268 8.139930 9.382943 21 H 3.043560 7.700050 7.843573 7.280705 8.790702 22 H 6.747141 2.707343 3.408029 2.607439 3.778004 23 H 7.068470 2.771166 2.742410 3.359376 3.399305 24 H 8.847751 2.128128 2.084217 2.584166 3.133767 25 H 2.277990 10.999096 10.938337 10.657593 12.002034 26 H 10.290508 2.737281 1.019118 3.924765 2.860654 27 H 9.493934 2.602787 1.020450 3.904357 2.557151 28 H 9.823324 1.880348 4.363661 0.977013 2.290189 16 17 18 19 20 16 H 0.000000 17 H 1.750805 0.000000 18 H 4.247327 4.550525 0.000000 19 H 4.269224 4.807361 1.784186 0.000000 20 H 2.523520 3.080954 4.779765 5.599942 0.000000 21 H 3.080596 2.561535 4.858067 5.873065 1.744158 22 H 4.798796 4.185584 2.499462 3.068562 5.687693 23 H 4.821968 4.463764 3.069866 2.504724 6.391304 24 H 6.498508 6.354947 2.570432 3.141311 7.129615 25 H 4.602394 4.528768 8.017054 8.644720 3.444093 26 H 7.644594 7.756325 4.018070 3.516936 8.740745 27 H 6.907758 6.938630 4.055395 3.065380 8.401284 28 H 8.204473 7.332663 5.446738 5.840201 8.990254 21 22 23 24 25 21 H 0.000000 22 H 5.014730 0.000000 23 H 5.999125 1.770901 0.000000 24 H 6.797223 2.478805 3.061320 0.000000 25 H 3.550993 8.295181 8.902083 10.189302 0.000000 26 H 8.657600 4.176768 3.699377 2.325310 11.828836 27 H 8.275544 3.735432 2.634847 2.918351 11.245988 28 H 8.037088 3.462920 4.043788 3.480881 11.362349 26 27 28 26 H 0.000000 27 H 1.617036 0.000000 28 H 4.513696 4.440181 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129338 -0.350164 -0.294183 2 8 0 -0.253872 -1.173877 0.322586 3 6 0 -2.460111 -0.329487 0.432679 4 8 0 -0.873147 0.290362 -1.292797 5 6 0 1.060957 -1.288413 -0.272274 6 6 0 -3.600744 0.086893 -0.494279 7 6 0 1.984995 -0.188299 0.243493 8 6 0 -4.887614 0.335169 0.258959 9 6 0 3.406890 -0.320460 -0.340364 10 8 0 -5.943684 0.442393 -0.584491 11 8 0 -4.998546 0.452660 1.460075 12 6 0 4.276463 0.850660 0.129051 13 7 0 3.985127 -1.619560 -0.007609 14 8 0 3.839506 2.041575 -0.340722 15 8 0 5.251049 0.741385 0.841248 16 1 0 -2.644661 -1.309637 0.881623 17 1 0 -2.385261 0.378385 1.267127 18 1 0 0.962298 -1.234199 -1.359792 19 1 0 1.422415 -2.275347 0.014116 20 1 0 -3.782061 -0.659694 -1.275237 21 1 0 -3.334657 1.007760 -1.027213 22 1 0 1.574269 0.789192 -0.026117 23 1 0 2.034860 -0.240088 1.339361 24 1 0 3.333756 -0.245265 -1.432737 25 1 0 -6.719383 0.629992 -0.021989 26 1 0 4.858023 -1.744557 -0.518518 27 1 0 4.255902 -1.610313 0.976218 28 1 0 4.449173 2.719318 0.010740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6616330 0.1631845 0.1582135 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.5643907270 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RB+HF-LYP) = -818.810143534 A.U. after 9 cycles Convg = 0.6720D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001020420 RMS 0.000262505 Step number 77 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D+00 RLast= 2.19D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00001 0.00040 0.00111 0.00193 0.00345 Eigenvalues --- 0.00357 0.00596 0.00801 0.02946 0.03421 Eigenvalues --- 0.03754 0.03861 0.04000 0.04405 0.04526 Eigenvalues --- 0.04706 0.04960 0.05072 0.05117 0.05206 Eigenvalues --- 0.05275 0.05467 0.05557 0.05836 0.06248 Eigenvalues --- 0.07952 0.09025 0.09698 0.10022 0.11498 Eigenvalues --- 0.12194 0.13255 0.13848 0.14124 0.16099 Eigenvalues --- 0.16399 0.16778 0.17226 0.17517 0.19140 Eigenvalues --- 0.20208 0.21501 0.22077 0.23208 0.23441 Eigenvalues --- 0.24228 0.25696 0.26480 0.27407 0.28050 Eigenvalues --- 0.28206 0.29563 0.30736 0.33093 0.33910 Eigenvalues --- 0.34331 0.34375 0.34431 0.34519 0.34551 Eigenvalues --- 0.34787 0.35115 0.35223 0.35697 0.36731 Eigenvalues --- 0.38423 0.43815 0.44403 0.45192 0.53257 Eigenvalues --- 0.57593 0.74183 0.76669 0.88598 0.93556 Eigenvalues --- 0.94775 0.99060 2.639331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.287 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.83478 -3.81754 0.30378 -0.06584 0.71130 DIIS coeff's: -0.07252 0.14310 -0.06254 -0.14689 0.28616 DIIS coeff's: -0.06183 -0.03762 -0.00966 -0.15047 0.11706 DIIS coeff's: 0.02872 Cosine: 0.780 > 0.500 Length: 1.345 GDIIS step was calculated using 16 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00968334 RMS(Int)= 0.00002690 Iteration 2 RMS(Cart)= 0.00006663 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55312 -0.00036 0.00093 0.00002 0.00095 2.55408 R2 2.86573 -0.00020 -0.00033 0.00006 -0.00027 2.86546 R3 2.29361 0.00023 -0.00019 -0.00003 -0.00022 2.29339 R4 2.73570 0.00002 -0.00054 0.00005 -0.00049 2.73522 R5 2.88681 -0.00009 -0.00051 0.00004 -0.00047 2.88634 R6 2.06690 0.00001 0.00025 -0.00004 0.00021 2.06711 R7 2.07267 0.00014 0.00016 0.00002 0.00018 2.07284 R8 2.88461 -0.00007 0.00033 -0.00007 0.00026 2.88487 R9 2.06609 0.00000 -0.00012 -0.00000 -0.00013 2.06597 R10 2.05859 -0.00006 0.00009 -0.00004 0.00005 2.05865 R11 2.85658 -0.00010 0.00009 -0.00003 0.00006 2.85664 R12 2.07023 -0.00007 -0.00023 -0.00002 -0.00025 2.06998 R13 2.07252 0.00010 -0.00004 -0.00003 -0.00007 2.07245 R14 2.91541 0.00037 -0.00077 0.00010 -0.00066 2.91475 R15 2.06739 -0.00018 -0.00019 0.00005 -0.00014 2.06726 R16 2.07534 0.00007 0.00018 -0.00001 0.00016 2.07551 R17 2.56209 0.00000 0.00018 -0.00002 0.00017 2.56225 R18 2.29023 -0.00008 0.00012 -0.00001 0.00011 2.29034 R19 2.89568 0.00010 -0.00024 0.00004 -0.00021 2.89547 R20 2.75974 -0.00102 0.00103 -0.00021 0.00082 2.76056 R21 2.07378 0.00035 0.00024 -0.00001 0.00023 2.07401 R22 1.84508 -0.00046 0.00004 -0.00002 0.00002 1.84511 R23 2.55630 0.00049 0.00060 -0.00004 0.00056 2.55686 R24 2.29038 -0.00028 -0.00006 0.00001 -0.00005 2.29033 R25 1.92585 -0.00023 0.00017 -0.00001 0.00016 1.92602 R26 1.92837 -0.00001 0.00016 -0.00001 0.00015 1.92852 R27 1.84629 -0.00072 0.00003 -0.00001 0.00002 1.84631 A1 1.93707 -0.00043 -0.00139 -0.00013 -0.00152 1.93555 A2 2.16588 0.00046 0.00054 -0.00009 0.00045 2.16632 A3 2.18022 -0.00003 0.00084 0.00022 0.00106 2.18128 A4 2.03664 0.00060 0.00173 -0.00001 0.00172 2.03836 A5 1.94777 0.00022 0.00168 0.00014 0.00182 1.94958 A6 1.90984 -0.00008 -0.00092 0.00011 -0.00081 1.90903 A7 1.88975 -0.00022 -0.00015 -0.00013 -0.00028 1.88946 A8 1.94694 0.00039 0.00016 0.00017 0.00033 1.94726 A9 1.91420 -0.00011 0.00071 -0.00021 0.00050 1.91470 A10 1.85209 -0.00025 -0.00164 -0.00011 -0.00175 1.85033 A11 1.93257 -0.00005 -0.00092 0.00007 -0.00086 1.93172 A12 1.89953 0.00022 0.00099 -0.00000 0.00099 1.90052 A13 1.83901 -0.00007 0.00040 0.00010 0.00050 1.83952 A14 1.93368 -0.00003 0.00062 -0.00013 0.00049 1.93418 A15 1.94254 -0.00011 -0.00070 -0.00008 -0.00078 1.94176 A16 1.91385 0.00005 -0.00037 0.00005 -0.00032 1.91353 A17 1.95849 -0.00000 -0.00062 -0.00009 -0.00071 1.95778 A18 1.95023 0.00000 -0.00030 0.00022 -0.00009 1.95014 A19 1.92044 -0.00004 0.00030 -0.00016 0.00013 1.92057 A20 1.90313 -0.00003 0.00056 0.00005 0.00061 1.90373 A21 1.88680 0.00004 -0.00004 -0.00003 -0.00007 1.88673 A22 1.84000 0.00003 0.00017 0.00001 0.00018 1.84018 A23 1.94798 -0.00026 0.00017 0.00001 0.00018 1.94816 A24 1.91070 0.00007 -0.00010 -0.00004 -0.00014 1.91056 A25 1.90780 -0.00005 0.00009 0.00003 0.00012 1.90792 A26 1.90635 0.00011 0.00050 0.00000 0.00050 1.90685 A27 1.90895 0.00019 0.00004 0.00003 0.00007 1.90903 A28 1.88083 -0.00006 -0.00074 -0.00003 -0.00077 1.88006 A29 1.94562 -0.00006 0.00056 -0.00007 0.00049 1.94610 A30 2.19900 -0.00001 -0.00046 -0.00000 -0.00046 2.19854 A31 2.13837 0.00007 -0.00010 0.00007 -0.00002 2.13835 A32 1.91943 -0.00013 0.00199 -0.00023 0.00176 1.92120 A33 1.93360 -0.00000 -0.00056 0.00002 -0.00054 1.93306 A34 1.88538 0.00005 0.00040 -0.00001 0.00040 1.88578 A35 1.96641 0.00014 0.00028 0.00000 0.00028 1.96669 A36 1.86543 0.00004 -0.00109 0.00010 -0.00099 1.86444 A37 1.89036 -0.00010 -0.00109 0.00011 -0.00097 1.88938 A38 1.85004 0.00006 0.00004 -0.00011 -0.00007 1.84997 A39 1.96401 -0.00084 -0.00038 -0.00002 -0.00040 1.96361 A40 2.17417 0.00092 0.00066 -0.00005 0.00061 2.17478 A41 2.14501 -0.00009 -0.00028 0.00007 -0.00022 2.14479 A42 1.91136 -0.00050 -0.00055 0.00003 -0.00053 1.91083 A43 1.89302 -0.00011 0.00068 -0.00014 0.00054 1.89356 A44 1.83089 0.00006 -0.00085 -0.00002 -0.00087 1.83001 A45 1.85898 -0.00015 -0.00014 -0.00000 -0.00014 1.85884 D1 3.13989 0.00089 0.00107 0.00081 0.00188 -3.14141 D2 -0.00867 0.00030 -0.00000 0.00066 0.00065 -0.00802 D3 -2.72877 -0.00070 -0.01575 -0.00126 -0.01701 -2.74578 D4 -0.56535 -0.00010 -0.01505 -0.00087 -0.01591 -0.58126 D5 1.44601 -0.00056 -0.01757 -0.00101 -0.01857 1.42743 D6 0.41986 -0.00010 -0.01466 -0.00110 -0.01577 0.40410 D7 2.58329 0.00050 -0.01396 -0.00071 -0.01467 2.56861 D8 -1.68855 0.00004 -0.01648 -0.00085 -0.01733 -1.70588 D9 1.50868 -0.00009 0.01319 -0.00037 0.01281 1.52148 D10 -0.62084 -0.00017 0.01234 -0.00026 0.01209 -0.60875 D11 -2.67225 -0.00029 0.01207 -0.00037 0.01171 -2.66054 D12 -2.97576 0.00027 0.00167 0.00053 0.00219 -2.97357 D13 1.16355 0.00032 0.00162 0.00037 0.00199 1.16554 D14 -0.87420 0.00030 0.00141 0.00032 0.00173 -0.87246 D15 1.16506 -0.00007 0.00153 0.00016 0.00169 1.16675 D16 -0.97881 -0.00003 0.00149 0.00000 0.00149 -0.97732 D17 -3.01656 -0.00005 0.00128 -0.00004 0.00123 -3.01533 D18 -0.88169 0.00007 0.00302 0.00032 0.00334 -0.87835 D19 -3.02556 0.00011 0.00298 0.00016 0.00314 -3.02242 D20 1.21988 0.00010 0.00276 0.00012 0.00288 1.22276 D21 3.10702 -0.00017 0.00012 -0.00139 -0.00127 3.10575 D22 -1.06345 -0.00014 0.00079 -0.00141 -0.00062 -1.06407 D23 0.99300 -0.00021 -0.00011 -0.00145 -0.00156 0.99144 D24 -1.06678 0.00005 0.00116 -0.00143 -0.00027 -1.06705 D25 1.04593 0.00008 0.00184 -0.00145 0.00038 1.04631 D26 3.10239 0.00001 0.00093 -0.00149 -0.00056 3.10183 D27 1.06759 0.00002 0.00063 -0.00151 -0.00087 1.06672 D28 -3.10289 0.00004 0.00131 -0.00153 -0.00022 -3.10311 D29 -1.04643 -0.00002 0.00040 -0.00157 -0.00117 -1.04759 D30 -2.92968 0.00009 0.00069 0.00085 0.00154 -2.92814 D31 0.23309 -0.00010 0.00058 0.00098 0.00156 0.23465 D32 -0.75944 0.00007 0.00028 0.00110 0.00138 -0.75807 D33 2.40333 -0.00013 0.00017 0.00123 0.00140 2.40472 D34 1.23256 0.00011 0.00074 0.00113 0.00187 1.23443 D35 -1.88786 -0.00008 0.00063 0.00126 0.00189 -1.88597 D36 3.07818 -0.00003 -0.00306 -0.00011 -0.00317 3.07501 D37 -1.01968 0.00006 -0.00167 -0.00025 -0.00192 -1.02161 D38 1.04822 -0.00003 -0.00307 -0.00010 -0.00317 1.04505 D39 0.96294 -0.00003 -0.00338 -0.00006 -0.00344 0.95949 D40 -3.13492 0.00006 -0.00199 -0.00020 -0.00220 -3.13712 D41 -1.06702 -0.00003 -0.00339 -0.00006 -0.00345 -1.07047 D42 -1.09166 -0.00013 -0.00280 -0.00005 -0.00285 -1.09451 D43 1.09366 -0.00004 -0.00141 -0.00019 -0.00160 1.09206 D44 -3.12162 -0.00013 -0.00281 -0.00004 -0.00285 -3.12447 D45 -3.10924 -0.00011 -0.00052 0.00018 -0.00035 -3.10959 D46 0.01203 0.00007 -0.00042 0.00005 -0.00037 0.01166 D47 -1.12719 0.00005 0.01077 -0.00052 0.01024 -1.11695 D48 2.01505 -0.00032 0.01227 -0.00038 0.01188 2.02693 D49 2.98958 0.00005 0.00980 -0.00039 0.00941 2.99899 D50 -0.15137 -0.00032 0.01130 -0.00025 0.01105 -0.14032 D51 0.91526 0.00007 0.01168 -0.00059 0.01109 0.92634 D52 -2.22569 -0.00031 0.01318 -0.00045 0.01272 -2.21296 D53 2.98999 0.00018 0.00522 0.00106 0.00629 2.99628 D54 -1.30438 -0.00007 0.00428 0.00098 0.00527 -1.29911 D55 -1.13461 0.00011 0.00761 0.00079 0.00839 -1.12621 D56 0.85421 -0.00014 0.00667 0.00071 0.00738 0.86158 D57 0.92511 0.00018 0.00572 0.00099 0.00671 0.93181 D58 2.91392 -0.00007 0.00478 0.00091 0.00569 2.91961 D59 3.13857 -0.00038 0.00183 -0.00005 0.00179 3.14035 D60 -0.00366 -0.00001 0.00036 -0.00018 0.00018 -0.00348 Item Value Threshold Converged? Maximum Force 0.001020 0.002500 YES RMS Force 0.000263 0.001667 YES Maximum Displacement 0.038661 0.010000 NO RMS Displacement 0.009686 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351559 0.000000 3 C 1.516337 2.363922 0.000000 4 O 1.213611 2.267105 2.425286 0.000000 5 C 2.384357 1.447414 3.716575 2.700055 0.000000 6 C 2.518947 3.672214 1.527385 2.849338 4.870900 7 C 3.172257 2.446658 4.454037 3.295440 1.526608 8 C 3.860267 4.873954 2.522058 4.305123 6.190967 9 C 4.542921 3.816069 5.920092 4.440921 2.538669 10 O 4.889386 5.987953 3.709782 5.123376 7.228735 11 O 4.321904 5.138122 2.846668 4.963262 6.534141 12 C 5.563217 4.966233 6.850937 5.390430 3.883621 13 N 5.281577 4.274342 6.587991 5.385733 2.955403 14 O 5.519087 5.241332 6.774655 5.133503 4.333618 15 O 6.586603 5.857866 7.806937 6.523207 4.792261 16 H 2.143962 2.461209 1.093865 3.226269 3.882211 17 H 2.131827 2.790892 1.096902 2.980706 4.118103 18 H 2.507743 2.077239 3.968473 2.384518 1.093263 19 H 3.210653 2.029544 4.361081 3.681691 1.089389 20 H 2.847568 3.917561 2.184467 3.056658 4.998382 21 H 2.692744 4.010507 2.164184 2.580309 5.020524 22 H 2.956582 2.704253 4.216669 2.822513 2.154150 23 H 3.570547 2.671357 4.587794 3.973934 2.155465 24 H 4.612762 4.099712 6.090628 4.255220 2.755778 25 H 5.682711 6.722988 4.388813 5.993990 8.021472 26 H 6.157793 5.213163 7.516501 6.142548 3.835036 27 H 5.676137 4.572940 6.854450 5.930384 3.443031 28 H 6.381770 6.109813 7.566228 6.013031 5.253591 6 7 8 9 10 6 C 0.000000 7 C 5.646922 0.000000 8 C 1.511669 6.893093 0.000000 9 C 7.028422 1.542419 8.344021 0.000000 10 O 2.371962 8.001491 1.355886 9.392207 0.000000 11 O 2.430260 7.111164 1.211995 8.625116 2.252589 12 C 7.946329 2.519780 9.181334 1.532218 10.259331 13 N 7.796863 2.471866 9.090270 1.460828 10.163755 14 O 7.696085 2.954278 8.908207 2.401154 9.916164 15 O 8.988153 3.453918 10.170191 2.434321 11.299256 16 H 2.181263 4.809701 2.850425 6.255000 4.012462 17 H 2.160059 4.518891 2.696267 6.046417 4.010764 18 H 4.836857 2.170757 6.275424 2.802426 7.160471 19 H 5.578545 2.173264 6.834216 2.807128 7.880325 20 H 1.095389 5.994983 2.137138 7.272024 2.523408 21 H 1.096692 5.603688 2.125578 6.912476 2.707358 22 H 5.250592 1.093945 6.485846 2.165322 7.552206 23 H 5.938316 1.098310 7.026115 2.170157 8.235228 24 H 7.015402 2.152321 8.419584 1.097521 9.353505 25 H 3.200955 8.748343 1.876531 10.179755 0.976388 26 H 8.664403 3.355015 9.999582 2.041062 11.032143 27 H 8.172007 2.775253 9.369771 2.030083 10.519870 28 H 8.487992 3.816637 9.636792 3.232460 10.656923 11 12 13 14 15 11 O 0.000000 12 C 9.372818 0.000000 13 N 9.328092 2.491590 0.000000 14 O 9.146453 1.353032 3.680318 0.000000 15 O 10.272188 1.211990 2.810529 2.253992 0.000000 16 H 2.997425 7.295009 6.696407 7.400437 8.170108 17 H 2.617499 6.773196 6.788504 6.634024 7.661822 18 H 6.806649 4.188977 3.335817 4.474470 5.211872 19 H 7.119488 4.234934 2.644861 4.956811 4.948945 20 H 3.194081 8.332385 7.942653 8.148229 9.401098 21 H 3.042720 7.707262 7.849804 7.282494 8.801781 22 H 6.742268 2.707826 3.408033 2.601495 3.782600 23 H 7.057382 2.774157 2.741178 3.355117 3.410147 24 H 8.846226 2.127374 2.083975 2.587440 3.129953 25 H 2.278022 11.001642 10.941377 10.653957 12.008661 26 H 10.285502 2.733720 1.019203 3.925944 2.850875 27 H 9.479171 2.606854 1.020528 3.906508 2.565717 28 H 9.813262 1.880517 4.364695 0.977023 2.290121 16 17 18 19 20 16 H 0.000000 17 H 1.749813 0.000000 18 H 4.248469 4.544931 0.000000 19 H 4.268231 4.797355 1.783954 0.000000 20 H 2.522979 3.080828 4.795541 5.611986 0.000000 21 H 3.080652 2.562987 4.865138 5.876363 1.744145 22 H 4.804562 4.183908 2.499953 3.068169 5.700790 23 H 4.824897 4.456269 3.070287 2.504778 6.400787 24 H 6.501149 6.352049 2.569889 3.138377 7.146448 25 H 4.601882 4.526772 8.026756 8.648277 3.444769 26 H 7.646591 7.749621 4.023288 3.518622 8.759319 27 H 6.903459 6.925253 4.054889 3.062104 8.410102 28 H 8.207596 7.329850 5.444435 5.838474 8.999613 21 22 23 24 25 21 H 0.000000 22 H 5.021120 0.000000 23 H 6.001128 1.770414 0.000000 24 H 6.807440 2.480602 3.061516 0.000000 25 H 3.552042 8.297656 8.898016 10.198462 0.000000 26 H 8.667403 4.177123 3.697290 2.326812 11.836065 27 H 8.276618 3.733373 2.630781 2.919032 11.241107 28 H 8.040258 3.459645 4.043021 3.482292 11.359474 26 27 28 26 H 0.000000 27 H 1.616623 0.000000 28 H 4.512684 4.443723 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133327 -0.359328 -0.304919 2 8 0 -0.252710 -1.168675 0.324511 3 6 0 -2.461777 -0.333267 0.425711 4 8 0 -0.882069 0.265936 -1.314258 5 6 0 1.062647 -1.287485 -0.267713 6 6 0 -3.605485 0.084327 -0.496488 7 6 0 1.986109 -0.185088 0.244605 8 6 0 -4.886942 0.339839 0.263595 9 6 0 3.409341 -0.321329 -0.334106 10 8 0 -5.948366 0.446562 -0.573313 11 8 0 -4.989521 0.462988 1.464946 12 6 0 4.279004 0.853146 0.126313 13 7 0 3.986270 -1.618465 0.010287 14 8 0 3.836011 2.041589 -0.344916 15 8 0 5.259135 0.748891 0.831575 16 1 0 -2.646631 -1.312031 0.877809 17 1 0 -2.381583 0.374953 1.259490 18 1 0 0.966636 -1.239553 -1.355696 19 1 0 1.423665 -2.272782 0.024903 20 1 0 -3.793544 -0.664034 -1.273961 21 1 0 -3.339009 1.002600 -1.033608 22 1 0 1.576472 0.791067 -0.031141 23 1 0 2.032614 -0.230478 1.340991 24 1 0 3.339566 -0.255487 -1.427426 25 1 0 -6.719747 0.638670 -0.006393 26 1 0 4.863692 -1.744579 -0.492706 27 1 0 4.249631 -1.604133 0.996143 28 1 0 4.447084 2.721822 -0.000755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574336 0.1630441 0.1581104 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.2940538091 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810149389 A.U. after 10 cycles Convg = 0.9396D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001261335 RMS 0.000256430 Step number 78 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.28D+00 RLast= 5.74D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00001 0.00042 0.00106 0.00186 0.00344 Eigenvalues --- 0.00347 0.00603 0.00826 0.02840 0.03427 Eigenvalues --- 0.03745 0.03837 0.03998 0.04380 0.04513 Eigenvalues --- 0.04710 0.04971 0.05062 0.05114 0.05199 Eigenvalues --- 0.05212 0.05519 0.05559 0.05837 0.06209 Eigenvalues --- 0.07968 0.09083 0.09388 0.09723 0.11511 Eigenvalues --- 0.12129 0.13275 0.13675 0.14049 0.16107 Eigenvalues --- 0.16393 0.16743 0.17152 0.17633 0.19150 Eigenvalues --- 0.20278 0.21534 0.22066 0.23146 0.23466 Eigenvalues --- 0.24329 0.25516 0.26394 0.27463 0.27964 Eigenvalues --- 0.28245 0.29588 0.30639 0.32463 0.33911 Eigenvalues --- 0.34321 0.34372 0.34426 0.34504 0.34553 Eigenvalues --- 0.34670 0.35158 0.35255 0.35647 0.36364 Eigenvalues --- 0.38400 0.43855 0.44373 0.45261 0.53849 Eigenvalues --- 0.55544 0.74228 0.76678 0.88348 0.93667 Eigenvalues --- 0.94789 0.98071 2.185961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.077 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 3.02991 -3.65812 0.61843 -0.18553 -0.62340 DIIS coeff's: 1.78281 0.27542 -0.33381 0.11240 -0.16070 DIIS coeff's: 0.24859 -0.13931 0.23627 -0.12698 -0.26482 DIIS coeff's: 0.11772 0.07113 Cosine: 0.783 > 0.500 Length: 1.719 GDIIS step was calculated using 17 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01273783 RMS(Int)= 0.00004063 Iteration 2 RMS(Cart)= 0.00008100 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55408 -0.00068 0.00044 0.00007 0.00051 2.55458 R2 2.86546 -0.00020 -0.00018 -0.00004 -0.00022 2.86524 R3 2.29339 0.00021 -0.00001 -0.00010 -0.00011 2.29328 R4 2.73522 -0.00003 -0.00012 -0.00012 -0.00024 2.73498 R5 2.88634 -0.00003 -0.00021 -0.00018 -0.00039 2.88595 R6 2.06711 -0.00000 0.00018 0.00002 0.00019 2.06730 R7 2.07284 0.00009 0.00014 0.00003 0.00017 2.07301 R8 2.88487 -0.00013 0.00009 0.00009 0.00018 2.88505 R9 2.06597 0.00003 -0.00007 0.00001 -0.00006 2.06591 R10 2.05865 -0.00004 0.00001 -0.00001 0.00001 2.05866 R11 2.85664 -0.00010 0.00008 -0.00001 0.00007 2.85671 R12 2.06998 -0.00001 -0.00018 -0.00004 -0.00022 2.06976 R13 2.07245 0.00014 -0.00004 0.00005 0.00001 2.07246 R14 2.91475 0.00044 -0.00060 0.00001 -0.00059 2.91416 R15 2.06726 -0.00009 -0.00018 -0.00003 -0.00020 2.06705 R16 2.07551 0.00002 0.00013 0.00002 0.00015 2.07565 R17 2.56225 -0.00011 -0.00002 0.00003 0.00002 2.56227 R18 2.29034 -0.00016 0.00013 -0.00004 0.00009 2.29043 R19 2.89547 0.00015 -0.00038 0.00022 -0.00016 2.89531 R20 2.76056 -0.00126 0.00062 -0.00021 0.00041 2.76098 R21 2.07401 0.00032 0.00034 -0.00002 0.00031 2.07433 R22 1.84511 -0.00047 0.00004 -0.00004 -0.00000 1.84510 R23 2.55686 0.00034 0.00061 -0.00004 0.00056 2.55742 R24 2.29033 -0.00033 -0.00001 -0.00003 -0.00005 2.29028 R25 1.92602 -0.00027 0.00010 -0.00001 0.00009 1.92611 R26 1.92852 -0.00007 0.00016 -0.00004 0.00011 1.92863 R27 1.84631 -0.00074 -0.00001 -0.00005 -0.00006 1.84625 A1 1.93555 -0.00022 -0.00109 -0.00002 -0.00110 1.93445 A2 2.16632 0.00033 0.00021 -0.00004 0.00016 2.16649 A3 2.18128 -0.00011 0.00087 0.00006 0.00093 2.18221 A4 2.03836 0.00012 0.00070 -0.00020 0.00050 2.03886 A5 1.94958 0.00002 0.00132 0.00016 0.00147 1.95106 A6 1.90903 -0.00000 -0.00058 -0.00010 -0.00068 1.90835 A7 1.88946 -0.00015 -0.00039 -0.00000 -0.00039 1.88907 A8 1.94726 0.00040 0.00050 0.00006 0.00056 1.94782 A9 1.91470 -0.00006 0.00050 -0.00008 0.00042 1.91512 A10 1.85033 -0.00024 -0.00151 -0.00005 -0.00156 1.84877 A11 1.93172 -0.00007 -0.00049 0.00002 -0.00047 1.93124 A12 1.90052 0.00018 0.00073 0.00008 0.00080 1.90132 A13 1.83952 -0.00008 0.00008 0.00003 0.00010 1.83962 A14 1.93418 -0.00008 0.00029 -0.00002 0.00027 1.93444 A15 1.94176 -0.00000 -0.00016 -0.00012 -0.00029 1.94147 A16 1.91353 0.00006 -0.00041 0.00002 -0.00040 1.91313 A17 1.95778 0.00011 -0.00041 0.00000 -0.00041 1.95737 A18 1.95014 0.00000 0.00006 0.00006 0.00012 1.95026 A19 1.92057 -0.00006 -0.00009 -0.00009 -0.00018 1.92039 A20 1.90373 -0.00010 0.00042 0.00001 0.00043 1.90416 A21 1.88673 0.00001 -0.00009 -0.00004 -0.00013 1.88661 A22 1.84018 0.00003 0.00014 0.00006 0.00020 1.84038 A23 1.94816 -0.00023 0.00018 -0.00008 0.00010 1.94826 A24 1.91056 0.00009 -0.00027 0.00008 -0.00019 1.91036 A25 1.90792 -0.00008 0.00027 -0.00019 0.00008 1.90800 A26 1.90685 0.00007 0.00015 0.00004 0.00019 1.90704 A27 1.90903 0.00020 0.00004 0.00019 0.00024 1.90926 A28 1.88006 -0.00004 -0.00040 -0.00004 -0.00044 1.87962 A29 1.94610 -0.00015 0.00029 0.00007 0.00036 1.94646 A30 2.19854 0.00011 -0.00028 -0.00002 -0.00030 2.19824 A31 2.13835 0.00005 -0.00001 -0.00005 -0.00006 2.13828 A32 1.92120 -0.00015 0.00185 -0.00019 0.00166 1.92285 A33 1.93306 0.00006 -0.00021 -0.00018 -0.00039 1.93267 A34 1.88578 0.00002 0.00004 0.00015 0.00018 1.88596 A35 1.96669 0.00010 0.00009 0.00005 0.00015 1.96683 A36 1.86444 0.00006 -0.00090 0.00009 -0.00081 1.86363 A37 1.88938 -0.00009 -0.00096 0.00011 -0.00085 1.88853 A38 1.84997 0.00006 -0.00010 0.00025 0.00015 1.85012 A39 1.96361 -0.00076 -0.00032 -0.00002 -0.00034 1.96327 A40 2.17478 0.00083 0.00053 0.00003 0.00056 2.17534 A41 2.14479 -0.00007 -0.00021 -0.00001 -0.00022 2.14457 A42 1.91083 -0.00048 -0.00067 0.00002 -0.00065 1.91018 A43 1.89356 -0.00021 0.00056 -0.00007 0.00048 1.89405 A44 1.83001 0.00011 -0.00074 0.00003 -0.00071 1.82931 A45 1.85884 -0.00016 -0.00027 0.00003 -0.00023 1.85861 D1 -3.14141 0.00081 0.00179 0.00083 0.00261 -3.13880 D2 -0.00802 0.00027 0.00110 0.00032 0.00142 -0.00660 D3 -2.74578 -0.00064 -0.01799 -0.00007 -0.01807 -2.76384 D4 -0.58126 -0.00012 -0.01687 0.00005 -0.01682 -0.59808 D5 1.42743 -0.00048 -0.01917 -0.00007 -0.01924 1.40819 D6 0.40410 -0.00010 -0.01729 0.00044 -0.01685 0.38725 D7 2.56861 0.00043 -0.01617 0.00056 -0.01561 2.55301 D8 -1.70588 0.00006 -0.01847 0.00045 -0.01803 -1.72391 D9 1.52148 -0.00022 0.00211 -0.00035 0.00175 1.52324 D10 -0.60875 -0.00020 0.00159 -0.00040 0.00120 -0.60756 D11 -2.66054 -0.00031 0.00168 -0.00047 0.00121 -2.65933 D12 -2.97357 0.00025 0.00404 0.00139 0.00543 -2.96814 D13 1.16554 0.00030 0.00375 0.00134 0.00508 1.17062 D14 -0.87246 0.00030 0.00359 0.00129 0.00487 -0.86759 D15 1.16675 -0.00005 0.00347 0.00136 0.00483 1.17158 D16 -0.97732 -0.00001 0.00318 0.00130 0.00449 -0.97283 D17 -3.01533 -0.00001 0.00303 0.00125 0.00428 -3.01105 D18 -0.87835 0.00004 0.00473 0.00143 0.00616 -0.87218 D19 -3.02242 0.00008 0.00444 0.00138 0.00582 -3.01660 D20 1.22276 0.00008 0.00428 0.00133 0.00561 1.22837 D21 3.10575 -0.00011 0.00138 -0.00194 -0.00056 3.10519 D22 -1.06407 -0.00011 0.00151 -0.00189 -0.00039 -1.06446 D23 0.99144 -0.00016 0.00102 -0.00200 -0.00099 0.99046 D24 -1.06705 0.00002 0.00214 -0.00183 0.00031 -1.06674 D25 1.04631 0.00002 0.00227 -0.00178 0.00049 1.04680 D26 3.10183 -0.00003 0.00178 -0.00190 -0.00011 3.10171 D27 1.06672 0.00003 0.00169 -0.00191 -0.00022 1.06650 D28 -3.10311 0.00003 0.00182 -0.00186 -0.00004 -3.10315 D29 -1.04759 -0.00002 0.00134 -0.00198 -0.00064 -1.04823 D30 -2.92814 0.00009 0.00243 0.00168 0.00410 -2.92403 D31 0.23465 -0.00010 0.00257 0.00150 0.00407 0.23873 D32 -0.75807 0.00009 0.00252 0.00176 0.00428 -0.75378 D33 2.40472 -0.00010 0.00267 0.00158 0.00425 2.40898 D34 1.23443 0.00008 0.00286 0.00181 0.00467 1.23910 D35 -1.88597 -0.00011 0.00301 0.00163 0.00464 -1.88133 D36 3.07501 -0.00001 -0.00269 0.00004 -0.00265 3.07236 D37 -1.02161 0.00006 -0.00138 -0.00016 -0.00154 -1.02314 D38 1.04505 -0.00001 -0.00264 -0.00005 -0.00268 1.04236 D39 0.95949 -0.00002 -0.00257 -0.00003 -0.00260 0.95689 D40 -3.13712 0.00004 -0.00126 -0.00023 -0.00149 -3.13861 D41 -1.07047 -0.00002 -0.00252 -0.00012 -0.00264 -1.07310 D42 -1.09451 -0.00012 -0.00220 -0.00011 -0.00232 -1.09682 D43 1.09206 -0.00006 -0.00089 -0.00032 -0.00121 1.09086 D44 -3.12447 -0.00012 -0.00215 -0.00020 -0.00235 -3.12682 D45 -3.10959 -0.00010 -0.00034 0.00017 -0.00017 -3.10976 D46 0.01166 0.00008 -0.00049 0.00035 -0.00014 0.01152 D47 -1.11695 0.00007 0.01013 -0.00137 0.00876 -1.10819 D48 2.02693 -0.00031 0.01181 -0.00144 0.01036 2.03729 D49 2.99899 0.00004 0.00892 -0.00102 0.00791 3.00690 D50 -0.14032 -0.00034 0.01060 -0.00110 0.00951 -0.13081 D51 0.92634 0.00005 0.01063 -0.00124 0.00939 0.93573 D52 -2.21296 -0.00033 0.01231 -0.00132 0.01099 -2.20197 D53 2.99628 0.00017 0.01027 -0.00022 0.01005 3.00633 D54 -1.29911 -0.00006 0.00935 -0.00021 0.00913 -1.28998 D55 -1.12621 0.00009 0.01261 -0.00057 0.01204 -1.11418 D56 0.86158 -0.00014 0.01168 -0.00056 0.01112 0.87270 D57 0.93181 0.00017 0.01093 -0.00036 0.01057 0.94239 D58 2.91961 -0.00006 0.01000 -0.00035 0.00965 2.92926 D59 3.14035 -0.00037 0.00183 -0.00014 0.00169 -3.14114 D60 -0.00348 0.00000 0.00020 -0.00007 0.00013 -0.00336 Item Value Threshold Converged? Maximum Force 0.001261 0.002500 YES RMS Force 0.000256 0.001667 YES Maximum Displacement 0.042335 0.010000 NO RMS Displacement 0.012746 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351827 0.000000 3 C 1.516221 2.363147 0.000000 4 O 1.213553 2.267393 2.425708 0.000000 5 C 2.384840 1.447289 3.716099 2.701002 0.000000 6 C 2.519937 3.675783 1.527180 2.848735 4.875401 7 C 3.173297 2.446235 4.452622 3.298508 1.526701 8 C 3.860184 4.874752 2.521568 4.304866 6.192511 9 C 4.543819 3.815516 5.918913 4.443874 2.538578 10 O 4.890598 5.991788 3.709155 5.123823 7.234462 11 O 4.320180 5.134517 2.846235 4.962646 6.530280 12 C 5.564958 4.966916 6.850395 5.393937 3.884355 13 N 5.282521 4.273935 6.586763 5.388511 2.955842 14 O 5.515422 5.236585 6.767954 5.132918 4.330484 15 O 6.592866 5.863756 7.811748 6.529659 4.796659 16 H 2.143442 2.464296 1.093967 3.223430 3.884266 17 H 2.131500 2.780780 1.096991 2.987054 4.109451 18 H 2.508750 2.077685 3.969734 2.385393 1.093231 19 H 3.210889 2.029518 4.360522 3.682042 1.089394 20 H 2.851229 3.929223 2.184282 3.054669 5.012115 21 H 2.691984 4.009953 2.163878 2.580191 5.020861 22 H 2.957788 2.703728 4.215356 2.826482 2.154010 23 H 3.571037 2.670536 4.584848 3.976584 2.155666 24 H 4.613740 4.098840 6.090444 4.258262 2.754652 25 H 5.683318 6.725150 4.388170 5.994450 8.025168 26 H 6.162151 5.215744 7.518467 6.149272 3.838956 27 H 5.670729 4.565549 6.845516 5.928204 3.437732 28 H 6.380114 6.107301 7.561705 6.013794 5.251969 6 7 8 9 10 6 C 0.000000 7 C 5.644884 0.000000 8 C 1.511705 6.886585 0.000000 9 C 7.028149 1.542108 8.339251 0.000000 10 O 2.372287 7.997862 1.355894 9.391215 0.000000 11 O 2.430154 7.099504 1.212045 8.614361 2.252601 12 C 7.942279 2.520913 9.171899 1.532134 10.251917 13 N 7.799907 2.471455 9.088703 1.461047 10.167482 14 O 7.683442 2.950853 8.889706 2.401050 9.898727 15 O 8.988455 3.459148 10.165147 2.434572 11.295638 16 H 2.181554 4.813720 2.852574 6.258115 4.012375 17 H 2.160250 4.510006 2.693519 6.038018 4.009185 18 H 4.845154 2.171006 6.281847 2.802496 7.171738 19 H 5.585681 2.173144 6.838455 2.806780 7.889871 20 H 1.095270 6.001607 2.137393 7.281128 2.522679 21 H 1.096698 5.595707 2.125521 6.906604 2.709769 22 H 5.245049 1.093838 6.476048 2.165110 7.543968 23 H 5.933186 1.098389 7.015238 2.170117 8.226772 24 H 7.017631 2.152307 8.418479 1.097687 9.356660 25 H 3.201259 8.742184 1.876638 10.175962 0.976387 26 H 8.672006 3.354988 10.002252 2.040842 11.041252 27 H 8.166265 2.770808 9.358111 2.030657 10.513115 28 H 8.475423 3.815284 9.617910 3.232269 10.637969 11 12 13 14 15 11 O 0.000000 12 C 9.358249 0.000000 13 N 9.319032 2.491823 0.000000 14 O 9.123573 1.353329 3.681139 0.000000 15 O 10.262304 1.211964 2.810713 2.254101 0.000000 16 H 3.002383 7.300632 6.699358 7.399451 8.182605 17 H 2.612050 6.766900 6.776824 6.624274 7.660171 18 H 6.807905 4.188749 3.336844 4.471928 5.213356 19 H 7.117209 4.235802 2.644950 4.954402 4.953631 20 H 3.195120 8.336722 7.957307 8.142549 9.410065 21 H 3.041066 7.696028 7.847486 7.262876 8.793647 22 H 6.728801 2.708326 3.407775 2.596613 3.786717 23 H 7.040784 2.776960 2.740321 3.351679 3.419828 24 H 8.839589 2.126807 2.083667 2.590319 3.126720 25 H 2.278138 10.991171 10.941956 10.633423 12.001964 26 H 10.279528 2.728116 1.019252 3.925073 2.838556 27 H 9.459459 2.612053 1.020587 3.909558 2.576183 28 H 9.790526 1.880595 4.365291 0.976991 2.289958 16 17 18 19 20 16 H 0.000000 17 H 1.748933 0.000000 18 H 4.248819 4.541305 0.000000 19 H 4.270274 4.785872 1.783681 0.000000 20 H 2.521845 3.080684 4.811876 5.630310 0.000000 21 H 3.080590 2.565243 4.871093 5.879225 1.744189 22 H 4.808413 4.179030 2.500205 3.067904 5.701730 23 H 4.830087 4.442952 3.070572 2.504963 6.405260 24 H 6.502697 6.347229 2.568773 3.136313 7.156716 25 H 4.602683 4.524248 8.036359 8.655561 3.444465 26 H 7.652223 7.740458 4.029564 3.522574 8.779650 27 H 6.899874 6.904424 4.051328 3.055907 8.416494 28 H 8.209692 7.322925 5.442414 5.837468 8.993490 21 22 23 24 25 21 H 0.000000 22 H 5.009315 0.000000 23 H 5.989082 1.770105 0.000000 24 H 6.805661 2.481677 3.061735 0.000000 25 H 3.553828 8.287257 8.886482 10.199317 0.000000 26 H 8.669764 4.177158 3.694820 2.329478 11.841662 27 H 8.265366 3.729874 2.624772 2.919896 11.230597 28 H 8.019828 3.457151 4.042621 3.483473 11.337255 26 27 28 26 H 0.000000 27 H 1.616269 0.000000 28 H 4.509131 4.448445 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134354 -0.373552 -0.313267 2 8 0 -0.251615 -1.176215 0.322295 3 6 0 -2.462420 -0.346951 0.417799 4 8 0 -0.884239 0.246211 -1.326207 5 6 0 1.065412 -1.293485 -0.266204 6 6 0 -3.605297 0.084939 -0.498487 7 6 0 1.983916 -0.186058 0.244456 8 6 0 -4.881973 0.346932 0.267483 9 6 0 3.409124 -0.320116 -0.329049 10 8 0 -5.946515 0.461909 -0.564371 11 8 0 -4.978398 0.468332 1.469571 12 6 0 4.274457 0.859950 0.124908 13 7 0 3.989457 -1.613488 0.024594 14 8 0 3.822378 2.045034 -0.347001 15 8 0 5.259371 0.762983 0.824478 16 1 0 -2.651275 -1.328743 0.861852 17 1 0 -2.377459 0.352430 1.258653 18 1 0 0.972735 -1.250765 -1.354662 19 1 0 1.428917 -2.276323 0.031572 20 1 0 -3.801824 -0.657400 -1.279464 21 1 0 -3.332889 1.004107 -1.031094 22 1 0 1.571916 0.787490 -0.036510 23 1 0 2.026847 -0.226438 1.341263 24 1 0 3.342503 -0.261773 -1.423158 25 1 0 -6.714211 0.657542 0.006332 26 1 0 4.873594 -1.734720 -0.467828 27 1 0 4.241751 -1.596147 1.013354 28 1 0 4.432156 2.729173 -0.008420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6478242 0.1632658 0.1582635 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 976.3182988414 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810163504 A.U. after 10 cycles Convg = 0.5751D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001371504 RMS 0.000252686 Step number 79 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+01 RLast= 5.90D-02 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00001 0.00042 0.00105 0.00178 0.00332 Eigenvalues --- 0.00358 0.00523 0.00827 0.02601 0.03443 Eigenvalues --- 0.03734 0.03812 0.03996 0.04359 0.04502 Eigenvalues --- 0.04731 0.04950 0.04993 0.05090 0.05125 Eigenvalues --- 0.05204 0.05545 0.05663 0.05840 0.06113 Eigenvalues --- 0.07693 0.08197 0.09224 0.09714 0.11557 Eigenvalues --- 0.12096 0.12991 0.13668 0.14042 0.16117 Eigenvalues --- 0.16370 0.16757 0.17069 0.17758 0.19235 Eigenvalues --- 0.20660 0.21599 0.22126 0.23029 0.23487 Eigenvalues --- 0.24295 0.25046 0.26370 0.27632 0.27780 Eigenvalues --- 0.28524 0.29575 0.30507 0.31466 0.34003 Eigenvalues --- 0.34261 0.34365 0.34416 0.34461 0.34543 Eigenvalues --- 0.34613 0.35138 0.35345 0.35828 0.36052 Eigenvalues --- 0.38414 0.43753 0.44327 0.45261 0.51424 Eigenvalues --- 0.54478 0.74400 0.76719 0.87313 0.92710 Eigenvalues --- 0.94737 0.95816 1.273701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 6.85979 -9.51012 1.65236 3.62485 0.11471 DIIS coeff's: -0.63136 -1.78915 0.28894 0.85530 -0.22752 DIIS coeff's: -0.29399 0.25019 -0.06188 -0.02077 -0.07084 DIIS coeff's: 0.11266 -0.13352 -0.01965 Cosine: 0.769 > 0.500 Length: 2.547 GDIIS step was calculated using 18 of the last 18 vectors. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.03853510 RMS(Int)= 0.00034739 Iteration 2 RMS(Cart)= 0.00088264 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55458 -0.00082 -0.00040 0.00029 -0.00012 2.55447 R2 2.86524 -0.00019 -0.00012 -0.00025 -0.00037 2.86487 R3 2.29328 0.00019 0.00011 -0.00007 0.00004 2.29333 R4 2.73498 -0.00005 0.00013 -0.00040 -0.00027 2.73471 R5 2.88595 0.00000 -0.00057 0.00010 -0.00047 2.88548 R6 2.06730 0.00000 0.00019 0.00017 0.00036 2.06765 R7 2.07301 0.00003 0.00035 -0.00015 0.00020 2.07321 R8 2.88505 -0.00015 0.00006 0.00007 0.00013 2.88518 R9 2.06591 0.00004 -0.00000 -0.00002 -0.00002 2.06589 R10 2.05866 -0.00002 -0.00004 0.00005 0.00001 2.05866 R11 2.85671 -0.00010 0.00003 -0.00002 0.00002 2.85673 R12 2.06976 0.00003 -0.00035 -0.00002 -0.00037 2.06939 R13 2.07246 0.00015 0.00031 -0.00000 0.00031 2.07277 R14 2.91416 0.00050 -0.00029 0.00028 -0.00001 2.91415 R15 2.06705 -0.00003 -0.00070 0.00016 -0.00054 2.06652 R16 2.07565 -0.00002 0.00020 -0.00007 0.00012 2.07578 R17 2.56227 -0.00016 -0.00035 -0.00002 -0.00037 2.56190 R18 2.29043 -0.00022 0.00005 -0.00002 0.00004 2.29047 R19 2.89531 0.00019 -0.00033 0.00018 -0.00015 2.89516 R20 2.76098 -0.00137 -0.00109 0.00022 -0.00087 2.76011 R21 2.07433 0.00027 0.00090 -0.00016 0.00074 2.07507 R22 1.84510 -0.00047 -0.00024 -0.00013 -0.00037 1.84473 R23 2.55742 0.00020 0.00083 -0.00017 0.00065 2.55807 R24 2.29028 -0.00037 0.00006 -0.00011 -0.00006 2.29022 R25 1.92611 -0.00028 -0.00012 0.00007 -0.00005 1.92606 R26 1.92863 -0.00010 0.00015 0.00004 0.00019 1.92882 R27 1.84625 -0.00072 -0.00050 -0.00010 -0.00059 1.84565 A1 1.93445 -0.00009 -0.00138 0.00032 -0.00106 1.93339 A2 2.16649 0.00027 0.00032 -0.00038 -0.00007 2.16642 A3 2.18221 -0.00018 0.00103 0.00006 0.00109 2.18330 A4 2.03886 -0.00003 -0.00102 0.00020 -0.00081 2.03805 A5 1.95106 -0.00010 0.00174 0.00024 0.00199 1.95304 A6 1.90835 0.00004 -0.00013 -0.00020 -0.00034 1.90801 A7 1.88907 -0.00009 -0.00189 0.00040 -0.00148 1.88760 A8 1.94782 0.00037 0.00238 -0.00009 0.00228 1.95010 A9 1.91512 -0.00004 -0.00044 -0.00009 -0.00052 1.91460 A10 1.84877 -0.00021 -0.00203 -0.00027 -0.00229 1.84647 A11 1.93124 0.00001 -0.00005 0.00065 0.00060 1.93184 A12 1.90132 0.00012 0.00100 0.00032 0.00131 1.90263 A13 1.83962 -0.00011 -0.00107 -0.00017 -0.00124 1.83838 A14 1.93444 -0.00011 0.00059 -0.00027 0.00032 1.93476 A15 1.94147 0.00003 0.00008 -0.00052 -0.00043 1.94104 A16 1.91313 0.00008 -0.00059 0.00001 -0.00059 1.91255 A17 1.95737 0.00017 0.00005 -0.00005 0.00000 1.95737 A18 1.95026 -0.00000 0.00118 -0.00025 0.00093 1.95119 A19 1.92039 -0.00006 -0.00184 0.00007 -0.00176 1.91863 A20 1.90416 -0.00013 -0.00000 0.00036 0.00035 1.90451 A21 1.88661 -0.00001 -0.00036 -0.00017 -0.00054 1.88607 A22 1.84038 0.00002 0.00098 0.00005 0.00103 1.84142 A23 1.94826 -0.00021 -0.00058 0.00033 -0.00025 1.94801 A24 1.91036 0.00010 -0.00017 -0.00009 -0.00025 1.91011 A25 1.90800 -0.00010 0.00028 -0.00084 -0.00056 1.90745 A26 1.90704 0.00005 -0.00037 0.00082 0.00045 1.90750 A27 1.90926 0.00019 0.00077 -0.00023 0.00054 1.90980 A28 1.87962 -0.00003 0.00009 -0.00000 0.00008 1.87970 A29 1.94646 -0.00022 0.00010 -0.00006 0.00004 1.94650 A30 2.19824 0.00017 0.00025 -0.00022 0.00002 2.19826 A31 2.13828 0.00005 -0.00035 0.00028 -0.00006 2.13822 A32 1.92285 -0.00019 0.00176 -0.00044 0.00131 1.92417 A33 1.93267 0.00009 -0.00019 0.00020 0.00002 1.93269 A34 1.88596 0.00000 -0.00060 0.00014 -0.00046 1.88550 A35 1.96683 0.00010 0.00003 0.00016 0.00019 1.96702 A36 1.86363 0.00007 -0.00025 -0.00019 -0.00043 1.86320 A37 1.88853 -0.00008 -0.00085 0.00012 -0.00072 1.88781 A38 1.85012 0.00002 0.00096 -0.00066 0.00029 1.85041 A39 1.96327 -0.00069 -0.00031 -0.00055 -0.00086 1.96241 A40 2.17534 0.00075 0.00077 0.00028 0.00105 2.17639 A41 2.14457 -0.00006 -0.00046 0.00027 -0.00020 2.14438 A42 1.91018 -0.00042 -0.00212 0.00043 -0.00169 1.90848 A43 1.89405 -0.00029 0.00025 -0.00026 -0.00002 1.89403 A44 1.82931 0.00014 -0.00069 -0.00012 -0.00082 1.82848 A45 1.85861 -0.00014 -0.00098 0.00019 -0.00079 1.85783 D1 -3.13880 0.00072 0.01228 -0.00093 0.01135 -3.12745 D2 -0.00660 0.00025 0.00902 -0.00095 0.00807 0.00147 D3 -2.76384 -0.00056 -0.02359 -0.00035 -0.02394 -2.78779 D4 -0.59808 -0.00012 -0.01943 -0.00045 -0.01988 -0.61796 D5 1.40819 -0.00040 -0.02291 -0.00065 -0.02356 1.38463 D6 0.38725 -0.00009 -0.02029 -0.00033 -0.02062 0.36663 D7 2.55301 0.00035 -0.01613 -0.00043 -0.01655 2.53646 D8 -1.72391 0.00007 -0.01960 -0.00063 -0.02024 -1.74414 D9 1.52324 -0.00025 -0.02597 -0.00023 -0.02620 1.49703 D10 -0.60756 -0.00019 -0.02733 -0.00052 -0.02785 -0.63540 D11 -2.65933 -0.00028 -0.02655 -0.00060 -0.02715 -2.68647 D12 -2.96814 0.00022 0.02640 0.00259 0.02899 -2.93915 D13 1.17062 0.00026 0.02549 0.00235 0.02784 1.19846 D14 -0.86759 0.00028 0.02471 0.00239 0.02711 -0.84048 D15 1.17158 -0.00004 0.02356 0.00274 0.02630 1.19789 D16 -0.97283 0.00000 0.02265 0.00250 0.02515 -0.94768 D17 -3.01105 0.00002 0.02187 0.00254 0.02442 -2.98663 D18 -0.87218 0.00002 0.02490 0.00319 0.02808 -0.84410 D19 -3.01660 0.00006 0.02399 0.00294 0.02693 -2.98968 D20 1.22837 0.00008 0.02321 0.00299 0.02619 1.25456 D21 3.10519 -0.00009 -0.00360 -0.00338 -0.00698 3.09821 D22 -1.06446 -0.00009 -0.00456 -0.00219 -0.00675 -1.07121 D23 0.99046 -0.00012 -0.00438 -0.00274 -0.00712 0.98334 D24 -1.06674 -0.00001 -0.00199 -0.00273 -0.00471 -1.07145 D25 1.04680 -0.00001 -0.00295 -0.00153 -0.00448 1.04232 D26 3.10171 -0.00005 -0.00277 -0.00208 -0.00485 3.09686 D27 1.06650 0.00002 -0.00229 -0.00326 -0.00555 1.06095 D28 -3.10315 0.00002 -0.00325 -0.00207 -0.00531 -3.10846 D29 -1.04823 -0.00001 -0.00307 -0.00261 -0.00568 -1.05391 D30 -2.92403 0.00008 0.01748 0.00205 0.01953 -2.90450 D31 0.23873 -0.00010 0.01739 0.00218 0.01957 0.25829 D32 -0.75378 0.00010 0.01903 0.00195 0.02098 -0.73280 D33 2.40898 -0.00008 0.01894 0.00208 0.02102 2.43000 D34 1.23910 0.00005 0.01999 0.00211 0.02210 1.26119 D35 -1.88133 -0.00012 0.01990 0.00223 0.02214 -1.85919 D36 3.07236 0.00001 -0.00361 -0.00086 -0.00447 3.06789 D37 -1.02314 0.00007 -0.00243 -0.00083 -0.00326 -1.02640 D38 1.04236 0.00002 -0.00393 -0.00048 -0.00440 1.03796 D39 0.95689 -0.00002 -0.00278 -0.00152 -0.00429 0.95260 D40 -3.13861 0.00004 -0.00159 -0.00149 -0.00308 3.14149 D41 -1.07310 -0.00000 -0.00310 -0.00114 -0.00423 -1.07734 D42 -1.09682 -0.00013 -0.00311 -0.00186 -0.00497 -1.10179 D43 1.09086 -0.00007 -0.00193 -0.00183 -0.00376 1.08710 D44 -3.12682 -0.00011 -0.00343 -0.00147 -0.00490 -3.13172 D45 -3.10976 -0.00009 0.00063 0.00047 0.00110 -3.10866 D46 0.01152 0.00008 0.00072 0.00035 0.00106 0.01258 D47 -1.10819 0.00009 0.00825 -0.00571 0.00253 -1.10566 D48 2.03729 -0.00030 0.00938 -0.00646 0.00292 2.04021 D49 3.00690 0.00003 0.00712 -0.00576 0.00137 3.00827 D50 -0.13081 -0.00035 0.00826 -0.00650 0.00176 -0.12905 D51 0.93573 0.00003 0.00830 -0.00588 0.00242 0.93815 D52 -2.20197 -0.00035 0.00944 -0.00663 0.00281 -2.19916 D53 3.00633 0.00016 0.03051 -0.00072 0.02978 3.03611 D54 -1.28998 -0.00005 0.02869 -0.00078 0.02792 -1.26206 D55 -1.11418 0.00005 0.03269 -0.00103 0.03166 -1.08252 D56 0.87270 -0.00016 0.03088 -0.00109 0.02979 0.90250 D57 0.94239 0.00015 0.03186 -0.00109 0.03077 0.97316 D58 2.92926 -0.00006 0.03005 -0.00114 0.02891 2.95817 D59 -3.14114 -0.00037 0.00085 -0.00116 -0.00031 -3.14145 D60 -0.00336 0.00001 -0.00025 -0.00044 -0.00069 -0.00405 Item Value Threshold Converged? Maximum Force 0.001372 0.002500 YES RMS Force 0.000253 0.001667 YES Maximum Displacement 0.130268 0.010000 NO RMS Displacement 0.038652 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351765 0.000000 3 C 1.516025 2.362071 0.000000 4 O 1.213576 2.267317 2.426227 0.000000 5 C 2.384069 1.447145 3.714746 2.699803 0.000000 6 C 2.521263 3.680125 1.526933 2.848374 4.880827 7 C 3.158879 2.446681 4.438071 3.275360 1.526771 8 C 3.858197 4.876862 2.521375 4.299100 6.193748 9 C 4.535569 3.815470 5.908844 4.430554 2.538413 10 O 4.891575 5.996273 3.706661 5.124382 7.241998 11 O 4.314179 5.133045 2.848499 4.949622 6.523505 12 C 5.550451 4.968474 6.833910 5.367932 3.884807 13 N 5.277982 4.271979 6.578582 5.384247 2.957202 14 O 5.496786 5.237395 6.748714 5.097800 4.328073 15 O 6.578434 5.866657 7.794045 6.503766 4.799565 16 H 2.143163 2.468613 1.094155 3.220708 3.888867 17 H 2.130313 2.767538 1.097097 2.993408 4.094767 18 H 2.517047 2.078498 3.976547 2.398809 1.093220 19 H 3.214466 2.028466 4.363090 3.687530 1.089397 20 H 2.866503 3.951189 2.184575 3.070032 5.042388 21 H 2.681283 4.000158 2.162501 2.565934 5.007774 22 H 2.939996 2.707037 4.199479 2.791640 2.153677 23 H 3.548295 2.667558 4.559583 3.945295 2.155368 24 H 4.611848 4.098925 6.087671 4.254713 2.752117 25 H 5.682606 6.728417 4.386445 5.991551 8.029758 26 H 6.169164 5.222441 7.520398 6.159309 3.850381 27 H 5.641112 4.540670 6.809083 5.900567 3.420497 28 H 6.359187 6.108300 7.539401 5.974831 5.249863 6 7 8 9 10 6 C 0.000000 7 C 5.622969 0.000000 8 C 1.511714 6.854131 0.000000 9 C 7.014895 1.542101 8.314203 0.000000 10 O 2.372172 7.970783 1.355698 9.374078 0.000000 11 O 2.430192 7.056708 1.212063 8.575627 2.252403 12 C 7.911205 2.521997 9.124077 1.532054 10.209163 13 N 7.798449 2.471090 9.076734 1.460585 10.166512 14 O 7.640238 2.950181 8.828764 2.400577 9.839544 15 O 8.955975 3.461758 10.113574 2.435134 11.249237 16 H 2.183102 4.815124 2.866462 6.260553 4.013836 17 H 2.159736 4.484160 2.681429 6.015203 4.001224 18 H 4.862817 2.171286 6.297017 2.804708 7.194468 19 H 5.602978 2.172898 6.853391 2.803679 7.913032 20 H 1.095075 6.005090 2.137514 7.296632 2.515542 21 H 1.096864 5.550907 2.125252 6.870187 2.719488 22 H 5.210705 1.093554 6.430389 2.165225 7.501079 23 H 5.898092 1.098454 6.966418 2.170553 8.182734 24 H 7.015035 2.152242 8.406611 1.098080 9.353686 25 H 3.201097 8.709354 1.876526 10.151717 0.976189 26 H 8.684348 3.355395 10.002349 2.039250 11.055719 27 H 8.134482 2.756975 9.312302 2.030313 10.477707 28 H 8.424481 3.814677 9.546054 3.231338 10.566183 11 12 13 14 15 11 O 0.000000 12 C 9.296028 0.000000 13 N 9.291072 2.491531 0.000000 14 O 9.050867 1.353674 3.680714 0.000000 15 O 10.194276 1.211934 2.811645 2.254262 0.000000 16 H 3.033172 7.302458 6.703757 7.397207 8.187039 17 H 2.590913 6.740643 6.745819 6.605961 7.627276 18 H 6.814964 4.189072 3.342889 4.467667 5.216038 19 H 7.123008 4.235073 2.643350 4.951232 4.956326 20 H 3.199636 8.333113 7.990427 8.120780 9.408127 21 H 3.033695 7.638471 7.823048 7.193108 8.732961 22 H 6.675310 2.708134 3.407324 2.594670 3.787148 23 H 6.980101 2.781176 2.738821 3.354830 3.426253 24 H 8.814874 2.126697 2.083031 2.590316 3.126336 25 H 2.278125 10.939025 10.934032 10.564777 11.944736 26 H 10.259623 2.712394 1.019227 3.914529 2.813963 27 H 9.396068 2.623880 1.020690 3.918008 2.597758 28 H 9.706053 1.880138 4.364531 0.976677 2.289268 16 17 18 19 20 16 H 0.000000 17 H 1.747653 0.000000 18 H 4.251463 4.542084 0.000000 19 H 4.280095 4.766033 1.783305 0.000000 20 H 2.515958 3.079337 4.852217 5.677290 0.000000 21 H 3.079739 2.573598 4.873550 5.876940 1.744852 22 H 4.808067 4.163835 2.498541 3.067429 5.687133 23 H 4.829093 4.397921 3.070465 2.506284 6.397765 24 H 6.504769 6.338125 2.568468 3.128697 7.179979 25 H 4.610345 4.512953 8.056565 8.676274 3.439632 26 H 7.665518 7.716609 4.051368 3.531721 8.830766 27 H 6.879771 6.841028 4.041958 3.035351 8.420463 28 H 8.207228 7.301514 5.438073 5.835072 8.964000 21 22 23 24 25 21 H 0.000000 22 H 4.951225 0.000000 23 H 5.930130 1.769981 0.000000 24 H 6.783132 2.483321 3.062178 0.000000 25 H 3.560071 8.238709 8.835478 10.190200 0.000000 26 H 8.658725 4.177065 3.688082 2.338001 11.847672 27 H 8.211286 3.718781 2.606716 2.921567 11.186673 28 H 7.940906 3.454902 4.046380 3.482812 11.254355 26 27 28 26 H 0.000000 27 H 1.615819 0.000000 28 H 4.493810 4.460145 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130140 -0.413344 -0.325371 2 8 0 -0.249576 -1.219327 0.308874 3 6 0 -2.459784 -0.391330 0.402565 4 8 0 -0.875619 0.214086 -1.332505 5 6 0 1.073382 -1.321673 -0.268654 6 6 0 -3.596933 0.076873 -0.502533 7 6 0 1.970765 -0.194150 0.235751 8 6 0 -4.859977 0.370268 0.274591 9 6 0 3.404422 -0.318033 -0.318645 10 8 0 -5.931555 0.494981 -0.546436 11 8 0 -4.940596 0.506868 1.476231 12 6 0 4.248400 0.882712 0.120788 13 7 0 3.998832 -1.595673 0.065571 14 8 0 3.782580 2.051833 -0.377812 15 8 0 5.228548 0.814372 0.830312 16 1 0 -2.658501 -1.381540 0.823479 17 1 0 -2.368139 0.285282 1.261296 18 1 0 0.989399 -1.294333 -1.358301 19 1 0 1.449742 -2.294943 0.044212 20 1 0 -3.819896 -0.654370 -1.286599 21 1 0 -3.302039 0.992044 -1.030369 22 1 0 1.549048 0.768930 -0.065070 23 1 0 2.000353 -0.217476 1.333558 24 1 0 3.349274 -0.281995 -1.414747 25 1 0 -6.688912 0.711690 0.030100 26 1 0 4.903230 -1.698827 -0.392956 27 1 0 4.214633 -1.566027 1.062746 28 1 0 4.378903 2.750830 -0.046604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6131646 0.1646162 0.1592580 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.0700452105 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810222965 A.U. after 11 cycles Convg = 0.5798D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001066847 RMS 0.000192901 Step number 80 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.41D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00001 0.00042 0.00116 0.00187 0.00289 Eigenvalues --- 0.00356 0.00463 0.00766 0.02386 0.03458 Eigenvalues --- 0.03734 0.03801 0.03991 0.04333 0.04502 Eigenvalues --- 0.04670 0.04786 0.05006 0.05082 0.05117 Eigenvalues --- 0.05206 0.05539 0.05702 0.05917 0.06073 Eigenvalues --- 0.06864 0.08098 0.09388 0.09705 0.11618 Eigenvalues --- 0.12064 0.12850 0.13695 0.14082 0.16113 Eigenvalues --- 0.16360 0.16778 0.17030 0.17756 0.19369 Eigenvalues --- 0.20935 0.21687 0.22131 0.22841 0.23501 Eigenvalues --- 0.23964 0.25115 0.26374 0.27721 0.27812 Eigenvalues --- 0.28562 0.29389 0.30167 0.31221 0.34029 Eigenvalues --- 0.34190 0.34374 0.34422 0.34452 0.34544 Eigenvalues --- 0.34595 0.35018 0.35286 0.35833 0.36797 Eigenvalues --- 0.38579 0.42951 0.44154 0.44467 0.49626 Eigenvalues --- 0.54440 0.75097 0.76703 0.79859 0.90429 Eigenvalues --- 0.94661 0.94791 1.052531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.72372 -0.25362 -0.47009 Cosine: 0.975 > 0.500 Length: 0.940 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.03439708 RMS(Int)= 0.00026798 Iteration 2 RMS(Cart)= 0.00065166 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55447 -0.00075 0.00015 0.00038 0.00054 2.55500 R2 2.86487 -0.00013 -0.00037 -0.00022 -0.00059 2.86428 R3 2.29333 0.00013 -0.00002 -0.00010 -0.00012 2.29321 R4 2.73471 0.00005 -0.00031 -0.00071 -0.00101 2.73369 R5 2.88548 0.00005 -0.00052 -0.00003 -0.00055 2.88494 R6 2.06765 -0.00001 0.00035 0.00003 0.00038 2.06803 R7 2.07321 -0.00000 0.00022 0.00002 0.00024 2.07345 R8 2.88518 -0.00005 0.00018 0.00016 0.00034 2.88552 R9 2.06589 0.00010 -0.00004 0.00006 0.00002 2.06590 R10 2.05866 -0.00001 0.00001 0.00012 0.00012 2.05879 R11 2.85673 -0.00002 0.00005 0.00005 0.00010 2.85683 R12 2.06939 0.00005 -0.00037 0.00009 -0.00028 2.06911 R13 2.07277 0.00010 0.00023 0.00003 0.00026 2.07303 R14 2.91415 0.00037 -0.00029 0.00014 -0.00015 2.91400 R15 2.06652 0.00003 -0.00048 0.00017 -0.00032 2.06620 R16 2.07578 -0.00003 0.00016 -0.00005 0.00011 2.07589 R17 2.56190 -0.00007 -0.00026 0.00004 -0.00023 2.56167 R18 2.29047 -0.00019 0.00007 -0.00008 -0.00001 2.29046 R19 2.89516 0.00022 -0.00018 0.00018 -0.00000 2.89516 R20 2.76011 -0.00107 -0.00044 -0.00042 -0.00086 2.75925 R21 2.07507 0.00010 0.00069 -0.00017 0.00052 2.07559 R22 1.84473 -0.00027 -0.00027 -0.00004 -0.00031 1.84442 R23 2.55807 0.00008 0.00074 -0.00043 0.00030 2.55838 R24 2.29022 -0.00043 -0.00006 -0.00001 -0.00008 2.29014 R25 1.92606 -0.00019 0.00001 -0.00004 -0.00003 1.92603 R26 1.92882 -0.00014 0.00019 -0.00001 0.00018 1.92901 R27 1.84565 -0.00042 -0.00046 -0.00002 -0.00048 1.84518 A1 1.93339 0.00006 -0.00129 -0.00019 -0.00148 1.93191 A2 2.16642 0.00019 0.00003 0.00019 0.00022 2.16664 A3 2.18330 -0.00025 0.00123 -0.00001 0.00122 2.18452 A4 2.03805 0.00012 -0.00035 0.00066 0.00031 2.03836 A5 1.95304 -0.00013 0.00213 0.00014 0.00226 1.95530 A6 1.90801 0.00005 -0.00056 0.00010 -0.00047 1.90754 A7 1.88760 -0.00001 -0.00125 -0.00016 -0.00141 1.88619 A8 1.95010 0.00023 0.00191 0.00016 0.00207 1.95218 A9 1.91460 -0.00003 -0.00018 -0.00016 -0.00033 1.91427 A10 1.84647 -0.00012 -0.00240 -0.00011 -0.00251 1.84397 A11 1.93184 0.00028 0.00021 -0.00001 0.00020 1.93204 A12 1.90263 -0.00007 0.00133 -0.00028 0.00105 1.90368 A13 1.83838 -0.00017 -0.00085 0.00013 -0.00072 1.83766 A14 1.93476 -0.00012 0.00035 0.00013 0.00048 1.93524 A15 1.94104 -0.00002 -0.00045 -0.00030 -0.00076 1.94028 A16 1.91255 0.00010 -0.00061 0.00033 -0.00029 1.91226 A17 1.95737 0.00018 -0.00019 0.00028 0.00009 1.95746 A18 1.95119 -0.00001 0.00073 0.00008 0.00081 1.95200 A19 1.91863 -0.00005 -0.00136 -0.00011 -0.00147 1.91716 A20 1.90451 -0.00012 0.00045 -0.00021 0.00024 1.90475 A21 1.88607 -0.00002 -0.00045 0.00003 -0.00042 1.88565 A22 1.84142 0.00001 0.00084 -0.00009 0.00075 1.84217 A23 1.94801 -0.00013 -0.00013 0.00006 -0.00007 1.94794 A24 1.91011 0.00012 -0.00027 0.00036 0.00009 1.91020 A25 1.90745 -0.00011 -0.00036 -0.00026 -0.00062 1.90683 A26 1.90750 -0.00000 0.00042 0.00011 0.00053 1.90802 A27 1.90980 0.00013 0.00050 -0.00028 0.00022 1.91002 A28 1.87970 0.00000 -0.00015 0.00000 -0.00015 1.87955 A29 1.94650 -0.00017 0.00020 -0.00004 0.00016 1.94666 A30 2.19826 0.00015 -0.00012 0.00033 0.00021 2.19847 A31 2.13822 0.00003 -0.00008 -0.00029 -0.00036 2.13786 A32 1.92417 -0.00026 0.00173 -0.00104 0.00069 1.92485 A33 1.93269 0.00004 -0.00017 -0.00007 -0.00024 1.93246 A34 1.88550 0.00003 -0.00025 0.00021 -0.00004 1.88546 A35 1.96702 0.00021 0.00021 0.00023 0.00044 1.96746 A36 1.86320 0.00005 -0.00069 0.00032 -0.00037 1.86283 A37 1.88781 -0.00007 -0.00092 0.00039 -0.00054 1.88727 A38 1.85041 0.00000 0.00028 0.00008 0.00037 1.85078 A39 1.96241 -0.00050 -0.00078 -0.00016 -0.00094 1.96148 A40 2.17639 0.00054 0.00102 -0.00006 0.00097 2.17736 A41 2.14438 -0.00004 -0.00025 0.00022 -0.00003 2.14434 A42 1.90848 -0.00018 -0.00153 0.00011 -0.00143 1.90705 A43 1.89403 -0.00030 0.00021 -0.00050 -0.00029 1.89374 A44 1.82848 0.00010 -0.00093 0.00028 -0.00065 1.82783 A45 1.85783 0.00000 -0.00068 0.00023 -0.00045 1.85738 D1 -3.12745 0.00048 0.00944 0.00210 0.01154 -3.11591 D2 0.00147 0.00021 0.00651 0.00164 0.00815 0.00962 D3 -2.78779 -0.00034 -0.02582 -0.00032 -0.02614 -2.81393 D4 -0.61796 -0.00010 -0.02229 0.00006 -0.02223 -0.64019 D5 1.38463 -0.00022 -0.02610 -0.00010 -0.02620 1.35843 D6 0.36663 -0.00007 -0.02284 0.00014 -0.02270 0.34392 D7 2.53646 0.00017 -0.01931 0.00052 -0.01880 2.51766 D8 -1.74414 0.00006 -0.02312 0.00036 -0.02276 -1.76690 D9 1.49703 -0.00010 -0.01814 0.00499 -0.01315 1.48388 D10 -0.63540 -0.00008 -0.01959 0.00501 -0.01458 -0.64999 D11 -2.68647 -0.00008 -0.01908 0.00470 -0.01438 -2.70085 D12 -2.93915 0.00013 0.02354 0.00381 0.02735 -2.91180 D13 1.19846 0.00016 0.02254 0.00382 0.02637 1.22483 D14 -0.84048 0.00019 0.02191 0.00396 0.02587 -0.81461 D15 1.19789 -0.00001 0.02131 0.00346 0.02476 1.22265 D16 -0.94768 0.00001 0.02031 0.00347 0.02378 -0.92391 D17 -2.98663 0.00004 0.01968 0.00361 0.02329 -2.96334 D18 -0.84410 0.00001 0.02322 0.00360 0.02682 -0.81729 D19 -2.98968 0.00004 0.02222 0.00361 0.02583 -2.96385 D20 1.25456 0.00007 0.02159 0.00374 0.02534 1.27990 D21 3.09821 -0.00005 -0.00532 -0.00443 -0.00975 3.08846 D22 -1.07121 -0.00005 -0.00506 -0.00400 -0.00907 -1.08027 D23 0.98334 -0.00005 -0.00562 -0.00394 -0.00955 0.97378 D24 -1.07145 -0.00003 -0.00327 -0.00469 -0.00796 -1.07941 D25 1.04232 -0.00004 -0.00301 -0.00427 -0.00728 1.03504 D26 3.09686 -0.00003 -0.00356 -0.00420 -0.00777 3.08910 D27 1.06095 0.00000 -0.00412 -0.00440 -0.00851 1.05244 D28 -3.10846 -0.00001 -0.00386 -0.00397 -0.00783 -3.11629 D29 -1.05391 -0.00000 -0.00441 -0.00391 -0.00832 -1.06223 D30 -2.90450 0.00004 0.01606 -0.00037 0.01569 -2.88881 D31 0.25829 -0.00008 0.01608 -0.00047 0.01561 0.27390 D32 -0.73280 0.00007 0.01720 -0.00023 0.01697 -0.71583 D33 2.43000 -0.00005 0.01721 -0.00033 0.01688 2.44688 D34 1.26119 0.00000 0.01819 -0.00043 0.01775 1.27895 D35 -1.85919 -0.00011 0.01820 -0.00053 0.01767 -1.84152 D36 3.06789 0.00000 -0.00448 0.00078 -0.00370 3.06419 D37 -1.02640 0.00011 -0.00308 0.00027 -0.00281 -1.02921 D38 1.03796 0.00007 -0.00445 0.00084 -0.00361 1.03435 D39 0.95260 -0.00006 -0.00433 0.00021 -0.00412 0.94847 D40 3.14149 0.00004 -0.00293 -0.00030 -0.00323 3.13826 D41 -1.07734 0.00000 -0.00430 0.00027 -0.00404 -1.08137 D42 -1.10179 -0.00014 -0.00468 0.00030 -0.00438 -1.10617 D43 1.08710 -0.00003 -0.00329 -0.00020 -0.00349 1.08362 D44 -3.13172 -0.00007 -0.00465 0.00036 -0.00429 -3.13602 D45 -3.10866 -0.00005 0.00072 0.00047 0.00119 -3.10747 D46 0.01258 0.00007 0.00070 0.00057 0.00128 0.01386 D47 -1.10566 0.00006 0.00595 -0.00882 -0.00287 -1.10854 D48 2.04021 -0.00025 0.00698 -0.00961 -0.00263 2.03758 D49 3.00827 0.00006 0.00471 -0.00811 -0.00340 3.00486 D50 -0.12905 -0.00026 0.00574 -0.00890 -0.00316 -0.13221 D51 0.93815 -0.00001 0.00617 -0.00893 -0.00276 0.93539 D52 -2.19916 -0.00032 0.00720 -0.00972 -0.00252 -2.20168 D53 3.03611 0.00009 0.02628 -0.00164 0.02463 3.06074 D54 -1.26206 -0.00005 0.02450 -0.00153 0.02297 -1.23909 D55 -1.08252 -0.00007 0.02857 -0.00289 0.02568 -1.05684 D56 0.90250 -0.00021 0.02679 -0.00277 0.02402 0.92652 D57 0.97316 0.00007 0.02724 -0.00210 0.02514 0.99829 D58 2.95817 -0.00007 0.02546 -0.00198 0.02348 2.98165 D59 -3.14145 -0.00031 0.00057 -0.00112 -0.00054 3.14119 D60 -0.00405 0.00000 -0.00044 -0.00034 -0.00078 -0.00483 Item Value Threshold Converged? Maximum Force 0.001067 0.002500 YES RMS Force 0.000193 0.001667 YES Maximum Displacement 0.107010 0.010000 NO RMS Displacement 0.034523 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.352049 0.000000 3 C 1.515713 2.360834 0.000000 4 O 1.213514 2.267646 2.426644 0.000000 5 C 2.384068 1.446609 3.713293 2.700388 0.000000 6 C 2.522690 3.684659 1.526642 2.848186 4.886835 7 C 3.152021 2.446566 4.427477 3.266748 1.526953 8 C 3.856090 4.877956 2.521255 4.293923 6.193994 9 C 4.534018 3.814857 5.902467 4.431102 2.538438 10 O 4.892772 6.001083 3.704625 5.125001 7.249941 11 O 4.307955 5.129020 2.850736 4.938052 6.513970 12 C 5.545126 4.968960 6.822860 5.361351 3.885138 13 N 5.276132 4.268081 6.570159 5.387744 2.958234 14 O 5.492833 5.240969 6.741655 5.088485 4.327375 15 O 6.570214 5.865335 7.777737 6.495160 4.800670 16 H 2.142693 2.473307 1.094355 3.217300 3.893359 17 H 2.129088 2.752844 1.097224 3.000537 4.078814 18 H 2.522378 2.078795 3.981679 2.406781 1.093230 19 H 3.216579 2.027514 4.363922 3.690988 1.089463 20 H 2.881198 3.973718 2.184778 3.083723 5.073395 21 H 2.671768 3.991433 2.161277 2.553689 4.996831 22 H 2.934090 2.711193 4.191547 2.778766 2.153777 23 H 3.532750 2.662912 4.537110 3.928478 2.155117 24 H 4.616913 4.099959 6.090010 4.264055 2.750485 25 H 5.681996 6.731328 4.385140 5.988998 8.033885 26 H 6.176834 5.225607 7.520417 6.174765 3.859407 27 H 5.617608 4.516747 6.775318 5.884458 3.405978 28 H 6.352562 6.111001 7.528675 5.962075 5.248944 6 7 8 9 10 6 C 0.000000 7 C 5.608199 0.000000 8 C 1.511767 6.826081 0.000000 9 C 7.009141 1.542024 8.293809 0.000000 10 O 2.372246 7.949883 1.355579 9.363844 0.000000 11 O 2.430363 7.015375 1.212058 8.538168 2.252069 12 C 7.891367 2.522535 9.084241 1.532053 10.177194 13 N 7.798366 2.470455 9.063194 1.460130 10.165527 14 O 7.616871 2.951626 8.785316 2.399956 9.801012 15 O 8.930592 3.461724 10.065041 2.435704 11.208766 16 H 2.184471 4.817180 2.879593 6.263478 4.016349 17 H 2.159335 4.460459 2.670328 5.994088 3.993372 18 H 4.879755 2.171802 6.310442 2.808816 7.217268 19 H 5.617076 2.172568 6.863885 2.799239 7.932456 20 H 1.094926 6.015739 2.137626 7.319903 2.510043 21 H 1.097001 5.517491 2.125085 6.845954 2.727512 22 H 5.189645 1.093385 6.395071 2.165421 7.470746 23 H 5.868221 1.098514 6.919772 2.170689 8.142167 24 H 7.022082 2.152349 8.401945 1.098354 9.360713 25 H 3.201150 8.681268 1.876553 10.132759 0.976024 26 H 8.696149 3.355178 9.999005 2.037852 11.068139 27 H 8.106518 2.745062 9.267209 2.029784 10.444120 28 H 8.393517 3.815342 9.491758 3.230514 10.515425 11 12 13 14 15 11 O 0.000000 12 C 9.237609 0.000000 13 N 9.258732 2.491519 0.000000 14 O 8.991612 1.353834 3.679984 0.000000 15 O 10.124519 1.211892 2.813183 2.254349 0.000000 16 H 3.061223 7.304747 6.704738 7.402140 8.186854 17 H 2.572382 6.717512 6.714358 6.596783 7.593900 18 H 6.818537 4.190828 3.351115 4.464746 5.219753 19 H 7.123425 4.233033 2.639685 4.948335 4.956219 20 H 3.203254 8.341067 8.023871 8.119572 9.413278 21 H 3.027895 7.598679 7.804656 7.149771 8.687013 22 H 6.628594 2.707414 3.406810 2.595423 3.784993 23 H 6.918816 2.784148 2.736846 3.360786 3.427814 24 H 8.793814 2.126614 2.082449 2.588086 3.127365 25 H 2.277957 10.895739 10.924513 10.515209 11.891077 26 H 10.233643 2.699966 1.019210 3.904513 2.796381 27 H 9.330771 2.633633 1.020787 3.925443 2.614937 28 H 9.634781 1.879794 4.363919 0.976425 2.288890 16 17 18 19 20 16 H 0.000000 17 H 1.746254 0.000000 18 H 4.255134 4.538428 0.000000 19 H 4.287990 4.745615 1.783186 0.000000 20 H 2.510380 3.077873 4.893811 5.719449 0.000000 21 H 3.078755 2.582038 4.874733 5.873255 1.745341 22 H 4.812071 4.152827 2.496475 3.067227 5.686843 23 H 4.825783 4.355681 3.070445 2.508382 6.394237 24 H 6.510345 6.330702 2.571130 3.119872 7.214532 25 H 4.618593 4.502152 8.076088 8.692624 3.436005 26 H 7.673937 7.690889 4.072651 3.536128 8.880007 27 H 6.858161 6.780948 4.036687 3.017152 8.426323 28 H 8.210626 7.288711 5.434920 5.832694 8.955163 21 22 23 24 25 21 H 0.000000 22 H 4.910933 0.000000 23 H 5.881886 1.769798 0.000000 24 H 6.773605 2.485266 3.062518 0.000000 25 H 3.565235 8.201123 8.786438 10.189560 0.000000 26 H 8.651917 4.176711 3.681495 2.345049 11.850072 27 H 8.166388 3.709087 2.590966 2.922528 11.142974 28 H 7.889419 3.454068 4.051773 3.480821 11.190802 26 27 28 26 H 0.000000 27 H 1.615478 0.000000 28 H 4.480676 4.470454 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129742 -0.451539 -0.340871 2 8 0 -0.247002 -1.249342 0.301246 3 6 0 -2.458252 -0.426960 0.388404 4 8 0 -0.876065 0.169308 -1.352214 5 6 0 1.080191 -1.342866 -0.266634 6 6 0 -3.593710 0.063660 -0.506395 7 6 0 1.960274 -0.196700 0.226665 8 6 0 -4.840027 0.393291 0.283211 9 6 0 3.402175 -0.317934 -0.306309 10 8 0 -5.921537 0.520231 -0.524141 11 8 0 -4.900706 0.554369 1.482984 12 6 0 4.228420 0.901564 0.114796 13 7 0 4.004169 -1.579843 0.114608 14 8 0 3.758378 2.052677 -0.420802 15 8 0 5.198689 0.861709 0.839829 16 1 0 -2.663605 -1.420235 0.799314 17 1 0 -2.358054 0.237342 1.255909 18 1 0 1.003601 -1.333830 -1.357140 19 1 0 1.466904 -2.306242 0.063958 20 1 0 -3.843822 -0.665616 -1.283868 21 1 0 -3.281426 0.968798 -1.041759 22 1 0 1.533340 0.755966 -0.098364 23 1 0 1.975229 -0.198360 1.325076 24 1 0 3.360853 -0.308211 -1.403842 25 1 0 -6.666278 0.761825 0.058623 26 1 0 4.925291 -1.671792 -0.311854 27 1 0 4.186219 -1.533171 1.117945 28 1 0 4.342526 2.765708 -0.098677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5804747 0.1656843 0.1600853 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.5379614922 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810244848 A.U. after 11 cycles Convg = 0.6958D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000895379 RMS 0.000165466 Step number 81 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.27D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00001 0.00041 0.00125 0.00167 0.00283 Eigenvalues --- 0.00380 0.00445 0.00760 0.02328 0.03417 Eigenvalues --- 0.03764 0.03797 0.03991 0.04293 0.04482 Eigenvalues --- 0.04577 0.04754 0.05020 0.05074 0.05125 Eigenvalues --- 0.05202 0.05534 0.05656 0.05827 0.06026 Eigenvalues --- 0.06745 0.08096 0.09367 0.09721 0.11635 Eigenvalues --- 0.12030 0.12752 0.13716 0.14040 0.16115 Eigenvalues --- 0.16345 0.16781 0.17013 0.17871 0.19415 Eigenvalues --- 0.20943 0.21719 0.21875 0.22703 0.23482 Eigenvalues --- 0.23576 0.25154 0.26304 0.27296 0.27719 Eigenvalues --- 0.28099 0.29252 0.30112 0.31050 0.34020 Eigenvalues --- 0.34154 0.34383 0.34430 0.34466 0.34542 Eigenvalues --- 0.34598 0.35015 0.35299 0.35827 0.36843 Eigenvalues --- 0.38498 0.41086 0.44106 0.44423 0.48620 Eigenvalues --- 0.53796 0.65914 0.75473 0.77070 0.89161 Eigenvalues --- 0.94598 0.94655 1.012901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.42128 -2.13485 -0.75053 1.46410 Cosine: 0.964 > 0.500 Length: 2.171 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01647494 RMS(Int)= 0.00018444 Iteration 2 RMS(Cart)= 0.00022126 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55500 -0.00090 0.00010 -0.00114 -0.00103 2.55397 R2 2.86428 -0.00002 -0.00025 0.00047 0.00021 2.86450 R3 2.29321 0.00010 -0.00004 0.00024 0.00020 2.29341 R4 2.73369 0.00029 -0.00090 0.00108 0.00018 2.73387 R5 2.88494 0.00011 0.00012 0.00050 0.00063 2.88556 R6 2.06803 -0.00002 0.00001 -0.00007 -0.00006 2.06797 R7 2.07345 -0.00005 -0.00005 0.00002 -0.00003 2.07343 R8 2.88552 -0.00004 0.00013 -0.00048 -0.00035 2.88517 R9 2.06590 0.00012 0.00013 -0.00014 -0.00001 2.06590 R10 2.05879 -0.00003 0.00016 -0.00000 0.00016 2.05894 R11 2.85683 0.00000 0.00003 0.00010 0.00012 2.85695 R12 2.06911 0.00007 0.00019 -0.00012 0.00007 2.06918 R13 2.07303 0.00006 0.00013 0.00005 0.00017 2.07320 R14 2.91400 0.00034 0.00066 0.00070 0.00136 2.91536 R15 2.06620 0.00010 0.00023 -0.00002 0.00021 2.06640 R16 2.07589 -0.00003 -0.00014 -0.00004 -0.00018 2.07571 R17 2.56167 -0.00002 -0.00008 -0.00025 -0.00033 2.56134 R18 2.29046 -0.00013 -0.00017 0.00009 -0.00008 2.29037 R19 2.89516 0.00020 0.00034 -0.00035 -0.00001 2.89515 R20 2.75925 -0.00074 -0.00121 0.00008 -0.00113 2.75812 R21 2.07559 -0.00001 -0.00025 0.00017 -0.00008 2.07551 R22 1.84442 -0.00012 -0.00017 -0.00004 -0.00022 1.84420 R23 2.55838 0.00006 -0.00086 0.00087 0.00001 2.55839 R24 2.29014 -0.00045 -0.00000 -0.00019 -0.00019 2.28996 R25 1.92603 -0.00012 -0.00015 -0.00006 -0.00021 1.92582 R26 1.92901 -0.00016 -0.00004 -0.00006 -0.00010 1.92891 R27 1.84518 -0.00019 -0.00017 -0.00016 -0.00033 1.84485 A1 1.93191 0.00024 0.00027 0.00042 0.00069 1.93260 A2 2.16664 0.00006 0.00012 0.00012 0.00024 2.16688 A3 2.18452 -0.00030 -0.00041 -0.00054 -0.00094 2.18357 A4 2.03836 0.00007 0.00028 -0.00021 0.00007 2.03843 A5 1.95530 -0.00019 -0.00036 -0.00027 -0.00062 1.95469 A6 1.90754 0.00007 0.00056 0.00009 0.00067 1.90820 A7 1.88619 0.00006 -0.00038 -0.00036 -0.00074 1.88545 A8 1.95218 0.00010 0.00051 0.00044 0.00095 1.95313 A9 1.91427 -0.00001 -0.00071 -0.00055 -0.00127 1.91300 A10 1.84397 -0.00002 0.00036 0.00067 0.00104 1.84500 A11 1.93204 0.00041 0.00055 -0.00058 -0.00003 1.93201 A12 1.90368 -0.00016 -0.00062 0.00030 -0.00032 1.90337 A13 1.83766 -0.00017 -0.00029 0.00083 0.00054 1.83820 A14 1.93524 -0.00016 0.00008 0.00006 0.00014 1.93538 A15 1.94028 -0.00003 -0.00034 -0.00065 -0.00098 1.93930 A16 1.91226 0.00011 0.00060 0.00008 0.00068 1.91294 A17 1.95746 0.00019 0.00073 -0.00023 0.00051 1.95797 A18 1.95200 -0.00000 0.00031 0.00059 0.00090 1.95289 A19 1.91716 -0.00004 -0.00057 -0.00080 -0.00137 1.91580 A20 1.90475 -0.00012 -0.00053 -0.00010 -0.00063 1.90412 A21 1.88565 -0.00004 -0.00003 -0.00021 -0.00024 1.88541 A22 1.84217 -0.00001 0.00004 0.00077 0.00081 1.84298 A23 1.94794 -0.00006 -0.00008 -0.00047 -0.00055 1.94739 A24 1.91020 0.00012 0.00059 -0.00003 0.00056 1.91077 A25 1.90683 -0.00012 -0.00061 -0.00051 -0.00112 1.90571 A26 1.90802 -0.00005 0.00015 0.00074 0.00089 1.90892 A27 1.91002 0.00009 -0.00042 -0.00007 -0.00050 1.90952 A28 1.87955 0.00003 0.00038 0.00037 0.00075 1.88030 A29 1.94666 -0.00020 -0.00033 -0.00009 -0.00043 1.94623 A30 2.19847 0.00010 0.00072 -0.00041 0.00030 2.19877 A31 2.13786 0.00010 -0.00038 0.00051 0.00013 2.13798 A32 1.92485 -0.00031 -0.00239 -0.00074 -0.00313 1.92172 A33 1.93246 0.00005 0.00022 -0.00008 0.00014 1.93260 A34 1.88546 0.00003 0.00001 0.00007 0.00008 1.88555 A35 1.96746 0.00022 0.00027 -0.00064 -0.00036 1.96710 A36 1.86283 0.00005 0.00097 0.00074 0.00171 1.86454 A37 1.88727 -0.00004 0.00100 0.00074 0.00174 1.88901 A38 1.85078 -0.00005 0.00009 -0.00005 0.00004 1.85082 A39 1.96148 -0.00032 -0.00022 -0.00081 -0.00103 1.96045 A40 2.17736 0.00035 -0.00019 0.00070 0.00051 2.17786 A41 2.14434 -0.00003 0.00042 0.00012 0.00053 2.14488 A42 1.90705 0.00004 0.00014 0.00003 0.00017 1.90723 A43 1.89374 -0.00027 -0.00110 -0.00036 -0.00147 1.89227 A44 1.82783 0.00004 0.00070 0.00017 0.00087 1.82870 A45 1.85738 0.00010 0.00027 -0.00013 0.00014 1.85752 D1 -3.11591 0.00021 0.00447 -0.00029 0.00419 -3.11172 D2 0.00962 0.00013 0.00375 -0.00014 0.00360 0.01322 D3 -2.81393 -0.00014 0.00638 -0.00015 0.00623 -2.80770 D4 -0.64019 -0.00008 0.00721 0.00029 0.00750 -0.63269 D5 1.35843 -0.00004 0.00775 0.00094 0.00868 1.36711 D6 0.34392 -0.00006 0.00712 -0.00031 0.00681 0.35073 D7 2.51766 -0.00000 0.00795 0.00014 0.00809 2.52575 D8 -1.76690 0.00004 0.00848 0.00078 0.00926 -1.75764 D9 1.48388 -0.00004 -0.00256 0.00552 0.00296 1.48684 D10 -0.64999 -0.00000 -0.00260 0.00562 0.00301 -0.64697 D11 -2.70085 0.00004 -0.00284 0.00493 0.00209 -2.69876 D12 -2.91180 0.00005 0.01024 0.00539 0.01563 -2.89617 D13 1.22483 0.00007 0.01016 0.00525 0.01541 1.24024 D14 -0.81461 0.00010 0.01029 0.00444 0.01472 -0.79988 D15 1.22265 0.00002 0.00935 0.00515 0.01451 1.23716 D16 -0.92391 0.00004 0.00928 0.00500 0.01429 -0.90962 D17 -2.96334 0.00007 0.00941 0.00419 0.01360 -2.94974 D18 -0.81729 -0.00001 0.00905 0.00440 0.01345 -0.80384 D19 -2.96385 0.00001 0.00898 0.00425 0.01323 -2.95062 D20 1.27990 0.00004 0.00911 0.00344 0.01255 1.29245 D21 3.08846 0.00000 -0.00805 -0.00443 -0.01248 3.07598 D22 -1.08027 -0.00001 -0.00751 -0.00383 -0.01134 -1.09161 D23 0.97378 0.00001 -0.00706 -0.00369 -0.01075 0.96303 D24 -1.07941 -0.00003 -0.00840 -0.00440 -0.01281 -1.09222 D25 1.03504 -0.00005 -0.00787 -0.00380 -0.01166 1.02338 D26 3.08910 -0.00002 -0.00741 -0.00366 -0.01108 3.07802 D27 1.05244 -0.00002 -0.00782 -0.00471 -0.01253 1.03991 D28 -3.11629 -0.00003 -0.00729 -0.00410 -0.01139 -3.12768 D29 -1.06223 -0.00001 -0.00684 -0.00396 -0.01080 -1.07303 D30 -2.88881 0.00000 0.00236 0.00659 0.00895 -2.87986 D31 0.27390 -0.00006 0.00226 0.00651 0.00877 0.28267 D32 -0.71583 0.00004 0.00288 0.00712 0.01000 -0.70583 D33 2.44688 -0.00002 0.00277 0.00704 0.00981 2.45670 D34 1.27895 -0.00004 0.00263 0.00787 0.01050 1.28945 D35 -1.84152 -0.00011 0.00253 0.00779 0.01032 -1.83121 D36 3.06419 0.00000 0.00181 -0.00450 -0.00270 3.06150 D37 -1.02921 0.00010 0.00059 -0.00592 -0.00533 -1.03454 D38 1.03435 0.00010 0.00194 -0.00503 -0.00309 1.03126 D39 0.94847 -0.00008 0.00101 -0.00466 -0.00365 0.94482 D40 3.13826 0.00002 -0.00021 -0.00608 -0.00629 3.13197 D41 -1.08137 0.00002 0.00114 -0.00518 -0.00404 -1.08541 D42 -1.10617 -0.00013 0.00071 -0.00550 -0.00479 -1.11096 D43 1.08362 -0.00003 -0.00051 -0.00692 -0.00743 1.07619 D44 -3.13602 -0.00003 0.00084 -0.00602 -0.00518 -3.14120 D45 -3.10747 -0.00002 0.00115 -0.00056 0.00059 -3.10688 D46 0.01386 0.00004 0.00126 -0.00050 0.00076 0.01462 D47 -1.10854 0.00007 -0.01871 -0.00802 -0.02673 -1.13527 D48 2.03758 -0.00020 -0.02098 -0.01025 -0.03123 2.00635 D49 3.00486 0.00007 -0.01739 -0.00689 -0.02428 2.98058 D50 -0.13221 -0.00019 -0.01967 -0.00912 -0.02879 -0.16099 D51 0.93539 -0.00004 -0.01940 -0.00791 -0.02731 0.90808 D52 -2.20168 -0.00030 -0.02168 -0.01013 -0.03181 -2.23349 D53 3.06074 0.00003 -0.00096 -0.00660 -0.00755 3.05319 D54 -1.23909 -0.00004 -0.00064 -0.00657 -0.00722 -1.24631 D55 -1.05684 -0.00018 -0.00372 -0.00810 -0.01182 -1.06866 D56 0.92652 -0.00025 -0.00340 -0.00808 -0.01148 0.91503 D57 0.99829 -0.00001 -0.00171 -0.00708 -0.00879 0.98950 D58 2.98165 -0.00008 -0.00140 -0.00706 -0.00846 2.97319 D59 3.14119 -0.00026 -0.00303 -0.00281 -0.00584 3.13535 D60 -0.00483 -0.00000 -0.00080 -0.00063 -0.00143 -0.00626 Item Value Threshold Converged? Maximum Force 0.000895 0.002500 YES RMS Force 0.000165 0.001667 YES Maximum Displacement 0.096494 0.010000 NO RMS Displacement 0.016467 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351502 0.000000 3 C 1.515826 2.361056 0.000000 4 O 1.213620 2.267393 2.426253 0.000000 5 C 2.383740 1.446701 3.713485 2.700308 0.000000 6 C 2.522534 3.683582 1.526973 2.847872 4.886119 7 C 3.153237 2.446462 4.426564 3.271098 1.526768 8 C 3.854542 4.878885 2.522014 4.288393 6.193632 9 C 4.539539 3.814780 5.904814 4.443567 2.538406 10 O 4.892076 6.000037 3.703788 5.123761 7.249329 11 O 4.304983 5.132646 2.853098 4.926832 6.513847 12 C 5.547414 4.966768 6.821332 5.370501 3.883197 13 N 5.278517 4.264935 6.567411 5.398742 2.960999 14 O 5.512126 5.255511 6.763020 5.108550 4.332083 15 O 6.556960 5.847805 7.755320 6.493513 4.791576 16 H 2.143253 2.472206 1.094322 3.218996 3.893761 17 H 2.128629 2.756678 1.097210 2.996483 4.080186 18 H 2.521021 2.078646 3.981854 2.403838 1.093226 19 H 3.216202 2.028062 4.365080 3.690074 1.089546 20 H 2.888871 3.975914 2.185736 3.098192 5.079878 21 H 2.664387 3.984725 2.160641 2.541613 4.987762 22 H 2.941295 2.716743 4.197591 2.786988 2.154108 23 H 3.526297 2.657051 4.526816 3.926099 2.154062 24 H 4.627919 4.102420 6.099252 4.282997 2.749041 25 H 5.680662 6.731485 4.384905 5.984859 8.033451 26 H 6.178782 5.220816 7.517744 6.185948 3.858634 27 H 5.620488 4.517507 6.772143 5.894287 3.414733 28 H 6.363816 6.118512 7.540447 5.975267 5.249803 6 7 8 9 10 6 C 0.000000 7 C 5.609851 0.000000 8 C 1.511833 6.822030 0.000000 9 C 7.016327 1.542743 8.294397 0.000000 10 O 2.371818 7.949531 1.355404 9.369787 0.000000 11 O 2.430569 7.004797 1.212014 8.530144 2.251953 12 C 7.896035 2.520367 9.078568 1.532046 10.179380 13 N 7.800270 2.470693 9.060245 1.459534 10.166175 14 O 7.642912 2.962354 8.802474 2.399135 9.825979 15 O 8.916425 3.448008 10.036720 2.435930 11.189837 16 H 2.185413 4.813509 2.887922 6.261654 4.018153 17 H 2.158688 4.458509 2.664763 5.993961 3.989032 18 H 4.878109 2.171734 6.309313 2.814540 7.216653 19 H 5.615811 2.171764 6.866576 2.792465 7.932143 20 H 1.094963 6.026309 2.137250 7.338023 2.505557 21 H 1.097092 5.515832 2.125030 6.850080 2.731771 22 H 5.198644 1.093494 6.395478 2.166790 7.476986 23 H 5.860888 1.098418 6.906209 2.170884 8.131663 24 H 7.037019 2.153009 8.410948 1.098311 9.376034 25 H 3.200762 8.677930 1.876345 10.134865 0.975908 26 H 8.698604 3.355220 9.996702 2.037364 11.069961 27 H 8.107150 2.747527 9.262076 2.028200 10.441998 28 H 8.411055 3.819539 9.498029 3.229849 10.531136 11 12 13 14 15 11 O 0.000000 12 C 9.218843 0.000000 13 N 9.249695 2.490721 0.000000 14 O 8.996362 1.353842 3.677040 0.000000 15 O 10.079424 1.211794 2.814915 2.254596 0.000000 16 H 3.078472 7.298454 6.697262 7.418941 8.158613 17 H 2.563816 6.712179 6.709304 6.618075 7.563927 18 H 6.816952 4.192215 3.364914 4.462475 5.220813 19 H 7.130746 4.227634 2.635616 4.948225 4.945933 20 H 3.204994 8.357679 8.035625 8.155171 9.413268 21 H 3.024592 7.603231 7.803493 7.175007 8.675516 22 H 6.618912 2.703742 3.407375 2.607695 3.768783 23 H 6.899067 2.783243 2.733409 3.381387 3.406553 24 H 8.793808 2.127875 2.083175 2.577512 3.137125 25 H 2.277898 10.891861 10.922431 10.534667 11.863975 26 H 10.224851 2.704348 1.019100 3.898106 2.816152 27 H 9.319439 2.626658 1.020735 3.923182 2.600190 28 H 9.625820 1.879767 4.361972 0.976251 2.289459 16 17 18 19 20 16 H 0.000000 17 H 1.746903 0.000000 18 H 4.258826 4.537395 0.000000 19 H 4.289315 4.750539 1.783677 0.000000 20 H 2.507660 3.077083 4.903467 5.721926 0.000000 21 H 3.077948 2.585238 4.859831 5.863438 1.745980 22 H 4.815733 4.156286 2.492746 3.067144 5.706286 23 H 4.811121 4.345572 3.069477 2.510387 6.393220 24 H 6.515927 6.336730 2.576074 3.108104 7.242329 25 H 4.623956 4.496674 8.075371 8.694566 3.432590 26 H 7.665969 7.686318 4.082333 3.526386 8.892620 27 H 6.850591 6.775229 4.053305 3.025987 8.435817 28 H 8.217923 7.298681 5.431079 5.830669 8.983557 21 22 23 24 25 21 H 0.000000 22 H 4.916943 0.000000 23 H 5.875041 1.770295 0.000000 24 H 6.783400 2.488329 3.062719 0.000000 25 H 3.567868 8.202749 8.772992 10.201068 0.000000 26 H 8.651327 4.177438 3.680329 2.342944 11.849052 27 H 8.165038 3.709134 2.590463 2.921737 11.137836 28 H 7.907886 3.456890 4.063977 3.475153 11.199532 26 27 28 26 H 0.000000 27 H 1.615889 0.000000 28 H 4.479401 4.465952 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131899 -0.459091 -0.342164 2 8 0 -0.245456 -1.249437 0.302917 3 6 0 -2.457455 -0.428690 0.392483 4 8 0 -0.883893 0.153207 -1.360229 5 6 0 1.080851 -1.342469 -0.267346 6 6 0 -3.598302 0.044233 -0.505547 7 6 0 1.959433 -0.192697 0.219621 8 6 0 -4.836311 0.402000 0.285007 9 6 0 3.405432 -0.323341 -0.301987 10 8 0 -5.925481 0.502123 -0.515496 11 8 0 -4.884992 0.604055 1.479068 12 6 0 4.226762 0.902515 0.110154 13 7 0 4.003798 -1.577988 0.143050 14 8 0 3.779228 2.040466 -0.470938 15 8 0 5.172144 0.878305 0.867856 16 1 0 -2.657137 -1.415836 0.820514 17 1 0 -2.356148 0.251048 1.247797 18 1 0 1.001678 -1.337783 -1.357691 19 1 0 1.471104 -2.303315 0.066701 20 1 0 -3.859643 -0.703512 -1.261537 21 1 0 -3.284831 0.933538 -1.066336 22 1 0 1.536554 0.757571 -0.117860 23 1 0 1.966996 -0.184251 1.317980 24 1 0 3.371680 -0.329082 -1.399764 25 1 0 -6.664138 0.764798 0.065695 26 1 0 4.924603 -1.680745 -0.281361 27 1 0 4.185084 -1.511195 1.145335 28 1 0 4.354144 2.760168 -0.147569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5712825 0.1657678 0.1602339 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.5015764161 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810273655 A.U. after 11 cycles Convg = 0.9108D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000573257 RMS 0.000116705 Step number 82 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.27D+00 RLast= 9.86D-02 DXMaxT set to 2.96D-01 Eigenvalues --- 0.00001 0.00041 0.00095 0.00167 0.00222 Eigenvalues --- 0.00355 0.00432 0.00590 0.02361 0.02986 Eigenvalues --- 0.03763 0.03851 0.03989 0.04205 0.04365 Eigenvalues --- 0.04553 0.04732 0.05041 0.05076 0.05163 Eigenvalues --- 0.05214 0.05407 0.05624 0.05685 0.06053 Eigenvalues --- 0.06357 0.08164 0.09254 0.09695 0.11510 Eigenvalues --- 0.11977 0.12649 0.13703 0.14055 0.15845 Eigenvalues --- 0.16272 0.16668 0.16932 0.17160 0.19033 Eigenvalues --- 0.20479 0.21047 0.21802 0.22220 0.23126 Eigenvalues --- 0.23576 0.24644 0.26008 0.26546 0.27734 Eigenvalues --- 0.28018 0.28512 0.29765 0.31145 0.33926 Eigenvalues --- 0.34102 0.34386 0.34422 0.34462 0.34535 Eigenvalues --- 0.34597 0.34744 0.35310 0.35771 0.36029 Eigenvalues --- 0.38202 0.40935 0.44264 0.44303 0.46740 Eigenvalues --- 0.53595 0.65426 0.75693 0.77244 0.88135 Eigenvalues --- 0.94333 0.94724 1.004681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.95841 -2.28327 0.69633 -0.37147 Cosine: 0.976 > 0.500 Length: 1.046 GDIIS step was calculated using 4 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.03385470 RMS(Int)= 0.00126464 Iteration 2 RMS(Cart)= 0.00138719 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55397 -0.00057 -0.00224 0.00108 -0.00116 2.55281 R2 2.86450 -0.00000 0.00047 -0.00043 0.00004 2.86454 R3 2.29341 0.00004 0.00045 -0.00010 0.00034 2.29375 R4 2.73387 0.00025 0.00057 -0.00112 -0.00055 2.73332 R5 2.88556 -0.00003 0.00123 -0.00053 0.00070 2.88626 R6 2.06797 -0.00003 -0.00011 -0.00007 -0.00018 2.06779 R7 2.07343 -0.00002 -0.00006 0.00023 0.00017 2.07360 R8 2.88517 0.00005 -0.00075 0.00036 -0.00039 2.88478 R9 2.06590 0.00010 -0.00003 0.00038 0.00035 2.06625 R10 2.05894 -0.00007 0.00027 -0.00009 0.00017 2.05912 R11 2.85695 0.00002 0.00022 -0.00035 -0.00013 2.85682 R12 2.06918 0.00001 0.00009 -0.00003 0.00006 2.06924 R13 2.07320 0.00002 0.00037 -0.00004 0.00033 2.07353 R14 2.91536 0.00015 0.00270 0.00136 0.00406 2.91942 R15 2.06640 0.00008 0.00031 0.00011 0.00042 2.06682 R16 2.07571 0.00000 -0.00035 0.00009 -0.00026 2.07545 R17 2.56134 0.00012 -0.00071 0.00118 0.00046 2.56181 R18 2.29037 -0.00005 -0.00015 -0.00008 -0.00023 2.29014 R19 2.89515 0.00015 -0.00008 -0.00002 -0.00010 2.89505 R20 2.75812 -0.00035 -0.00225 -0.00135 -0.00360 2.75452 R21 2.07551 -0.00009 -0.00005 -0.00080 -0.00085 2.07466 R22 1.84420 -0.00000 -0.00047 0.00021 -0.00026 1.84394 R23 2.55839 0.00008 0.00017 -0.00123 -0.00106 2.55733 R24 2.28996 -0.00032 -0.00036 0.00016 -0.00020 2.28976 R25 1.92582 -0.00003 -0.00042 -0.00019 -0.00060 1.92522 R26 1.92891 -0.00011 -0.00018 -0.00013 -0.00031 1.92860 R27 1.84485 -0.00001 -0.00071 0.00030 -0.00041 1.84444 A1 1.93260 0.00010 0.00145 0.00033 0.00178 1.93438 A2 2.16688 0.00004 0.00038 -0.00153 -0.00115 2.16573 A3 2.18357 -0.00014 -0.00184 0.00122 -0.00062 2.18295 A4 2.03843 0.00018 -0.00026 -0.00153 -0.00180 2.03663 A5 1.95469 -0.00002 -0.00121 0.00061 -0.00060 1.95409 A6 1.90820 0.00000 0.00133 -0.00009 0.00124 1.90944 A7 1.88545 0.00003 -0.00153 0.00030 -0.00124 1.88421 A8 1.95313 0.00003 0.00203 -0.00096 0.00108 1.95420 A9 1.91300 -0.00003 -0.00257 0.00084 -0.00173 1.91127 A10 1.84500 -0.00001 0.00199 -0.00075 0.00125 1.84625 A11 1.93201 0.00036 0.00010 0.00117 0.00127 1.93328 A12 1.90337 -0.00014 -0.00047 -0.00025 -0.00072 1.90265 A13 1.83820 -0.00019 0.00084 -0.00121 -0.00037 1.83783 A14 1.93538 -0.00013 0.00023 0.00003 0.00026 1.93564 A15 1.93930 0.00000 -0.00184 -0.00006 -0.00191 1.93739 A16 1.91294 0.00010 0.00120 0.00026 0.00147 1.91440 A17 1.95797 0.00010 0.00096 0.00002 0.00098 1.95895 A18 1.95289 -0.00004 0.00184 -0.00118 0.00066 1.95355 A19 1.91580 0.00000 -0.00285 0.00123 -0.00162 1.91417 A20 1.90412 -0.00003 -0.00118 0.00102 -0.00016 1.90396 A21 1.88541 -0.00002 -0.00054 0.00013 -0.00041 1.88499 A22 1.84298 -0.00002 0.00173 -0.00125 0.00048 1.84346 A23 1.94739 -0.00002 -0.00115 0.00073 -0.00043 1.94696 A24 1.91077 0.00010 0.00098 0.00083 0.00181 1.91258 A25 1.90571 -0.00007 -0.00219 0.00022 -0.00198 1.90373 A26 1.90892 -0.00007 0.00174 -0.00157 0.00018 1.90909 A27 1.90952 0.00004 -0.00084 -0.00046 -0.00131 1.90821 A28 1.88030 0.00001 0.00155 0.00025 0.00180 1.88211 A29 1.94623 -0.00008 -0.00087 0.00038 -0.00049 1.94574 A30 2.19877 0.00004 0.00053 0.00018 0.00071 2.19948 A31 2.13798 0.00005 0.00034 -0.00056 -0.00022 2.13777 A32 1.92172 -0.00032 -0.00587 -0.00415 -0.01002 1.91170 A33 1.93260 -0.00005 0.00037 -0.00031 0.00003 1.93263 A34 1.88555 0.00008 0.00000 0.00000 0.00002 1.88556 A35 1.96710 0.00033 -0.00079 0.00087 0.00004 1.96714 A36 1.86454 0.00003 0.00331 0.00276 0.00606 1.87061 A37 1.88901 -0.00006 0.00332 0.00103 0.00434 1.89335 A38 1.85082 -0.00003 0.00007 0.00032 0.00039 1.85121 A39 1.96045 -0.00015 -0.00203 0.00040 -0.00166 1.95879 A40 2.17786 0.00023 0.00107 -0.00034 0.00070 2.17856 A41 2.14488 -0.00008 0.00098 -0.00006 0.00089 2.14577 A42 1.90723 0.00013 0.00017 0.00073 0.00090 1.90813 A43 1.89227 -0.00009 -0.00279 0.00095 -0.00184 1.89043 A44 1.82870 -0.00005 0.00160 0.00113 0.00273 1.83143 A45 1.85752 0.00016 0.00012 0.00107 0.00119 1.85870 D1 -3.11172 0.00013 0.00867 0.00151 0.01018 -3.10154 D2 0.01322 0.00005 0.00740 0.00323 0.01063 0.02385 D3 -2.80770 -0.00011 0.01180 -0.00837 0.00342 -2.80428 D4 -0.63269 -0.00007 0.01454 -0.00923 0.00530 -0.62738 D5 1.36711 -0.00007 0.01676 -0.01000 0.00676 1.37387 D6 0.35073 -0.00003 0.01305 -0.01008 0.00297 0.35371 D7 2.52575 0.00001 0.01580 -0.01094 0.00485 2.53060 D8 -1.75764 0.00001 0.01802 -0.01171 0.00631 -1.75133 D9 1.48684 -0.00007 0.00033 -0.00995 -0.00963 1.47721 D10 -0.64697 -0.00004 0.00029 -0.01059 -0.01029 -0.65727 D11 -2.69876 0.00001 -0.00132 -0.01012 -0.01145 -2.71021 D12 -2.89617 0.00002 0.03249 -0.01168 0.02081 -2.87536 D13 1.24024 0.00002 0.03195 -0.01216 0.01979 1.26003 D14 -0.79988 0.00006 0.03050 -0.01067 0.01983 -0.78005 D15 1.23716 0.00001 0.03014 -0.01131 0.01882 1.25598 D16 -0.90962 -0.00000 0.02960 -0.01179 0.01780 -0.89182 D17 -2.94974 0.00005 0.02815 -0.01030 0.01784 -2.93190 D18 -0.80384 0.00002 0.02806 -0.01035 0.01772 -0.78612 D19 -2.95062 0.00002 0.02752 -0.01082 0.01670 -2.93391 D20 1.29245 0.00006 0.02607 -0.00934 0.01674 1.30919 D21 3.07598 0.00001 -0.02387 0.00120 -0.02267 3.05331 D22 -1.09161 -0.00002 -0.02176 0.00026 -0.02150 -1.11311 D23 0.96303 0.00001 -0.02060 0.00117 -0.01943 0.94360 D24 -1.09222 -0.00001 -0.02425 0.00170 -0.02255 -1.11477 D25 1.02338 -0.00005 -0.02214 0.00076 -0.02138 1.00199 D26 3.07802 -0.00001 -0.02097 0.00166 -0.01931 3.05871 D27 1.03991 0.00002 -0.02383 0.00201 -0.02182 1.01809 D28 -3.12768 -0.00001 -0.02172 0.00107 -0.02065 3.13486 D29 -1.07303 0.00002 -0.02056 0.00198 -0.01858 -1.09162 D30 -2.87986 -0.00000 0.01968 0.00222 0.02191 -2.85796 D31 0.28267 -0.00004 0.01937 0.00242 0.02178 0.30445 D32 -0.70583 -0.00000 0.02186 0.00147 0.02333 -0.68251 D33 2.45670 -0.00003 0.02155 0.00166 0.02321 2.47990 D34 1.28945 -0.00006 0.02300 0.00059 0.02359 1.31304 D35 -1.83121 -0.00009 0.02269 0.00078 0.02347 -1.80774 D36 3.06150 -0.00004 -0.00574 0.01100 0.00526 3.06676 D37 -1.03454 0.00012 -0.01074 0.00889 -0.00184 -1.03638 D38 1.03126 0.00006 -0.00651 0.00997 0.00345 1.03471 D39 0.94482 -0.00010 -0.00740 0.01055 0.00315 0.94797 D40 3.13197 0.00005 -0.01241 0.00844 -0.00396 3.12802 D41 -1.08541 -0.00000 -0.00817 0.00952 0.00134 -1.08407 D42 -1.11096 -0.00010 -0.00980 0.01144 0.00163 -1.10933 D43 1.07619 0.00005 -0.01481 0.00933 -0.00547 1.07071 D44 -3.14120 -0.00001 -0.01057 0.01040 -0.00018 -3.14138 D45 -3.10688 0.00000 0.00117 0.00217 0.00334 -3.10354 D46 0.01462 0.00003 0.00148 0.00199 0.00347 0.01809 D47 -1.13527 0.00001 -0.05048 -0.02841 -0.07887 -1.21414 D48 2.00635 -0.00017 -0.05923 -0.03185 -0.09107 1.91528 D49 2.98058 0.00009 -0.04594 -0.02550 -0.07144 2.90913 D50 -0.16099 -0.00010 -0.05469 -0.02894 -0.08364 -0.24463 D51 0.90808 -0.00005 -0.05169 -0.02903 -0.08074 0.82735 D52 -2.23349 -0.00023 -0.06044 -0.03248 -0.09293 -2.32642 D53 3.05319 0.00000 -0.01173 -0.01553 -0.02726 3.02593 D54 -1.24631 -0.00003 -0.01123 -0.01332 -0.02454 -1.27085 D55 -1.06866 -0.00021 -0.01973 -0.02057 -0.04031 -1.10896 D56 0.91503 -0.00025 -0.01923 -0.01836 -0.03759 0.87744 D57 0.98950 -0.00002 -0.01395 -0.01598 -0.02993 0.95957 D58 2.97319 -0.00006 -0.01345 -0.01377 -0.02722 2.94597 D59 3.13535 -0.00021 -0.01137 -0.00552 -0.01689 3.11846 D60 -0.00626 -0.00003 -0.00281 -0.00215 -0.00496 -0.01122 Item Value Threshold Converged? Maximum Force 0.000573 0.002500 YES RMS Force 0.000117 0.001667 YES Maximum Displacement 0.268499 0.010000 NO RMS Displacement 0.033946 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350887 0.000000 3 C 1.515847 2.362021 0.000000 4 O 1.213800 2.266311 2.426041 0.000000 5 C 2.381652 1.446409 3.712916 2.696300 0.000000 6 C 2.522349 3.683443 1.527342 2.847254 4.884787 7 C 3.146984 2.447122 4.419087 3.262756 1.526561 8 C 3.852275 4.880904 2.523096 4.281156 6.191992 9 C 4.543567 3.815937 5.904784 4.452704 2.539649 10 O 4.891361 5.998925 3.701769 5.124000 7.247934 11 O 4.301187 5.139297 2.858243 4.911393 6.512479 12 C 5.540852 4.960328 6.808032 5.369879 3.878455 13 N 5.275435 4.256733 6.557402 5.404863 2.962392 14 O 5.558729 5.300708 6.816275 5.146911 4.354164 15 O 6.502829 5.794186 7.680573 6.458167 4.760818 16 H 2.144107 2.473450 1.094227 3.220514 3.896835 17 H 2.127793 2.760105 1.097301 2.993276 4.078148 18 H 2.520931 2.078014 3.983243 2.401440 1.093412 19 H 3.216344 2.027598 4.368099 3.688285 1.089638 20 H 2.898415 3.981058 2.186554 3.114330 5.090054 21 H 2.654876 3.976220 2.159911 2.526832 4.973516 22 H 2.944330 2.729151 4.201641 2.780642 2.155413 23 H 3.504962 2.647835 4.501465 3.904386 2.152324 24 H 4.644748 4.110582 6.113609 4.306849 2.751803 25 H 5.679268 6.732472 4.384498 5.980920 8.032303 26 H 6.171699 5.206350 7.504984 6.188711 3.849967 27 H 5.625055 4.524137 6.769218 5.903726 3.432830 28 H 6.386160 6.142393 7.565108 5.992821 5.259001 6 7 8 9 10 6 C 0.000000 7 C 5.601116 0.000000 8 C 1.511763 6.805880 0.000000 9 C 7.019789 1.544893 8.288202 0.000000 10 O 2.371561 7.938730 1.355649 9.371982 0.000000 11 O 2.430832 6.980797 1.211892 8.511809 2.251934 12 C 7.886115 2.513227 9.052885 1.531995 10.166071 13 N 7.796474 2.470960 9.048100 1.457627 10.160529 14 O 7.693060 2.995282 8.844051 2.397313 9.877002 15 O 8.850428 3.405506 9.944182 2.436226 11.114202 16 H 2.186431 4.809642 2.898750 6.261747 4.016138 17 H 2.157816 4.447779 2.657706 5.987702 3.984312 18 H 4.878481 2.171878 6.309522 2.826060 7.218194 19 H 5.618942 2.170288 6.873157 2.781763 7.935949 20 H 1.094995 6.030981 2.137097 7.357958 2.497149 21 H 1.097267 5.497609 2.124793 6.845454 2.742117 22 H 5.197583 1.093716 6.385043 2.168975 7.473715 23 H 5.834192 1.098280 6.870656 2.171705 8.100711 24 H 7.056819 2.154575 8.422091 1.097862 9.397082 25 H 3.200593 8.663263 1.876722 10.131417 0.975773 26 H 8.692141 3.354825 9.982938 2.036067 11.062754 27 H 8.107909 2.757823 9.253180 2.025123 10.438588 28 H 8.433800 3.833059 9.507113 3.228737 10.552820 11 12 13 14 15 11 O 0.000000 12 C 9.173887 0.000000 13 N 9.227784 2.489142 0.000000 14 O 9.024645 1.353280 3.667470 0.000000 15 O 9.957254 1.211686 2.822645 2.254547 0.000000 16 H 3.106216 7.285495 6.686878 7.470729 8.083568 17 H 2.553165 6.690341 6.690443 6.676198 7.468571 18 H 6.816319 4.197639 3.383352 4.472744 5.217527 19 H 7.142143 4.215072 2.625137 4.956317 4.912894 20 H 3.209606 8.366101 8.049281 8.213563 9.373887 21 H 3.016923 7.588362 7.792092 7.217736 8.609997 22 H 6.597857 2.695924 3.407451 2.650325 3.723764 23 H 6.855781 2.772339 2.730490 3.429912 3.336117 24 H 8.792040 2.132083 2.084354 2.549368 3.164424 25 H 2.278217 10.869080 10.912340 10.579546 11.773006 26 H 10.201925 2.721171 1.018781 3.879780 2.881783 27 H 9.300623 2.607939 1.020572 3.915586 2.561682 28 H 9.616123 1.879924 4.356501 0.976035 2.290810 16 17 18 19 20 16 H 0.000000 17 H 1.747727 0.000000 18 H 4.264266 4.536606 0.000000 19 H 4.296859 4.751881 1.784826 0.000000 20 H 2.503772 3.075743 4.918421 5.735084 0.000000 21 H 3.076749 2.589702 4.843565 5.852783 1.746461 22 H 4.823364 4.159826 2.486893 3.067295 5.717523 23 H 4.790830 4.315449 3.067965 2.513769 6.378910 24 H 6.529105 6.344909 2.590942 3.094854 7.280040 25 H 4.628609 4.490796 8.076682 8.701038 3.427042 26 H 7.650762 7.667576 4.087603 3.501475 8.902166 27 H 6.850472 6.761513 4.082153 3.042559 8.453920 28 H 8.242618 7.323704 5.435144 5.830629 9.018381 21 22 23 24 25 21 H 0.000000 22 H 4.905603 0.000000 23 H 5.842039 1.771527 0.000000 24 H 6.793617 2.489813 3.063119 0.000000 25 H 3.574073 8.194129 8.738018 10.216451 0.000000 26 H 8.638055 4.177469 3.683116 2.334781 11.837750 27 H 8.157366 3.714926 2.600188 2.919483 11.129581 28 H 7.925210 3.472708 4.087378 3.460966 11.211991 26 27 28 26 H 0.000000 27 H 1.617205 0.000000 28 H 4.478412 4.453179 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131888 -0.478245 -0.344007 2 8 0 -0.242453 -1.261843 0.303893 3 6 0 -2.453804 -0.436944 0.396684 4 8 0 -0.888592 0.121793 -1.370687 5 6 0 1.083041 -1.350376 -0.268231 6 6 0 -3.598748 0.023191 -0.503400 7 6 0 1.953903 -0.187679 0.200943 8 6 0 -4.824182 0.420631 0.287663 9 6 0 3.409065 -0.331276 -0.297634 10 8 0 -5.925237 0.483345 -0.500708 11 8 0 -4.855287 0.680324 1.470994 12 6 0 4.213768 0.907987 0.106951 13 7 0 4.001523 -1.570709 0.189682 14 8 0 3.832494 2.011761 -0.576921 15 8 0 5.085302 0.922635 0.948615 16 1 0 -2.651664 -1.416616 0.842136 17 1 0 -2.347970 0.258104 1.239167 18 1 0 1.000483 -1.360825 -1.358471 19 1 0 1.482954 -2.302728 0.078764 20 1 0 -3.877387 -0.742857 -1.234526 21 1 0 -3.279139 0.891808 -1.092764 22 1 0 1.536025 0.754383 -0.165271 23 1 0 1.947303 -0.154433 1.298700 24 1 0 3.390919 -0.362092 -1.394913 25 1 0 -6.654492 0.777863 0.076856 26 1 0 4.917175 -1.697904 -0.238473 27 1 0 4.189938 -1.465590 1.187187 28 1 0 4.378461 2.747987 -0.241459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5438692 0.1663708 0.1609320 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.7571196467 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810309393 A.U. after 12 cycles Convg = 0.7002D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000986951 RMS 0.000175906 Step number 83 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.62D-01 RLast= 2.44D-01 DXMaxT set to 4.18D-01 Eigenvalues --- 0.00001 0.00045 0.00089 0.00134 0.00235 Eigenvalues --- 0.00353 0.00423 0.00553 0.02315 0.02963 Eigenvalues --- 0.03767 0.03846 0.03997 0.04072 0.04380 Eigenvalues --- 0.04529 0.04748 0.05043 0.05088 0.05155 Eigenvalues --- 0.05240 0.05398 0.05597 0.05713 0.05993 Eigenvalues --- 0.06362 0.08134 0.09235 0.09700 0.11517 Eigenvalues --- 0.11977 0.12619 0.13702 0.14091 0.15656 Eigenvalues --- 0.16252 0.16615 0.16890 0.17290 0.18913 Eigenvalues --- 0.20449 0.21015 0.21786 0.22113 0.23109 Eigenvalues --- 0.23642 0.24528 0.25977 0.26664 0.27779 Eigenvalues --- 0.28168 0.28590 0.29784 0.30929 0.33997 Eigenvalues --- 0.34187 0.34382 0.34407 0.34464 0.34534 Eigenvalues --- 0.34602 0.34739 0.35339 0.35839 0.36231 Eigenvalues --- 0.38264 0.41455 0.44293 0.44521 0.47688 Eigenvalues --- 0.53957 0.67968 0.75679 0.77333 0.88132 Eigenvalues --- 0.94287 0.94723 1.007701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.72588 1.18446 -1.27228 0.54444 -0.18250 Cosine: 0.965 > 0.500 Length: 0.836 GDIIS step was calculated using 5 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00969018 RMS(Int)= 0.00005574 Iteration 2 RMS(Cart)= 0.00007062 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55281 -0.00008 -0.00084 -0.00086 -0.00170 2.55110 R2 2.86454 -0.00001 0.00033 0.00005 0.00038 2.86491 R3 2.29375 -0.00002 0.00014 0.00005 0.00019 2.29394 R4 2.73332 0.00055 0.00063 0.00008 0.00070 2.73402 R5 2.88626 -0.00017 0.00049 -0.00047 0.00002 2.88628 R6 2.06779 0.00002 -0.00008 0.00009 0.00001 2.06780 R7 2.07360 -0.00002 -0.00012 -0.00035 -0.00047 2.07313 R8 2.88478 0.00014 -0.00031 0.00014 -0.00017 2.88461 R9 2.06625 -0.00003 -0.00011 0.00011 -0.00001 2.06624 R10 2.05912 -0.00014 0.00005 -0.00003 0.00002 2.05913 R11 2.85682 0.00005 0.00012 0.00038 0.00050 2.85731 R12 2.06924 -0.00007 0.00008 0.00023 0.00031 2.06955 R13 2.07353 -0.00005 0.00003 -0.00005 -0.00002 2.07352 R14 2.91942 -0.00037 0.00017 -0.00103 -0.00086 2.91857 R15 2.06682 0.00006 0.00009 0.00022 0.00031 2.06714 R16 2.07545 0.00002 -0.00011 -0.00013 -0.00025 2.07520 R17 2.56181 -0.00003 -0.00041 -0.00070 -0.00111 2.56069 R18 2.29014 0.00010 -0.00000 -0.00011 -0.00011 2.29003 R19 2.89505 -0.00007 -0.00001 0.00010 0.00009 2.89514 R20 2.75452 0.00089 0.00011 0.00054 0.00065 2.75517 R21 2.07466 -0.00018 0.00011 -0.00048 -0.00037 2.07429 R22 1.84394 0.00012 -0.00008 0.00008 -0.00000 1.84394 R23 2.55733 0.00043 0.00031 0.00007 0.00038 2.55771 R24 2.28976 -0.00002 -0.00010 -0.00005 -0.00015 2.28960 R25 1.92522 0.00024 -0.00002 0.00024 0.00022 1.92544 R26 1.92860 0.00005 -0.00004 0.00004 0.00000 1.92860 R27 1.84444 0.00023 -0.00012 0.00013 0.00001 1.84445 A1 1.93438 -0.00039 0.00049 -0.00064 -0.00016 1.93422 A2 2.16573 0.00050 0.00044 0.00125 0.00169 2.16742 A3 2.18295 -0.00012 -0.00093 -0.00063 -0.00156 2.18139 A4 2.03663 0.00099 0.00030 0.00059 0.00089 2.03752 A5 1.95409 0.00020 -0.00085 -0.00025 -0.00111 1.95299 A6 1.90944 -0.00014 0.00038 -0.00026 0.00012 1.90956 A7 1.88421 0.00001 -0.00009 0.00056 0.00046 1.88468 A8 1.95420 -0.00003 0.00024 -0.00013 0.00011 1.95431 A9 1.91127 -0.00005 -0.00066 0.00038 -0.00028 1.91099 A10 1.84625 -0.00000 0.00109 -0.00027 0.00082 1.84708 A11 1.93328 0.00020 -0.00034 0.00052 0.00018 1.93346 A12 1.90265 -0.00007 -0.00023 -0.00139 -0.00162 1.90102 A13 1.83783 -0.00010 0.00063 -0.00073 -0.00009 1.83773 A14 1.93564 -0.00006 -0.00007 0.00050 0.00044 1.93608 A15 1.93739 -0.00001 -0.00018 0.00022 0.00004 1.93743 A16 1.91440 0.00004 0.00021 0.00079 0.00100 1.91541 A17 1.95895 -0.00009 0.00016 0.00029 0.00045 1.95941 A18 1.95355 0.00001 0.00051 -0.00025 0.00026 1.95382 A19 1.91417 0.00003 -0.00059 0.00058 -0.00001 1.91417 A20 1.90396 0.00006 -0.00055 -0.00087 -0.00142 1.90254 A21 1.88499 0.00002 -0.00005 0.00072 0.00066 1.88566 A22 1.84346 -0.00002 0.00052 -0.00048 0.00004 1.84350 A23 1.94696 -0.00006 -0.00040 -0.00074 -0.00114 1.94582 A24 1.91258 -0.00000 -0.00006 0.00030 0.00024 1.91282 A25 1.90373 0.00011 -0.00035 0.00038 0.00002 1.90376 A26 1.90909 0.00001 0.00066 0.00044 0.00109 1.91019 A27 1.90821 -0.00003 -0.00007 -0.00036 -0.00043 1.90777 A28 1.88211 -0.00003 0.00026 0.00000 0.00026 1.88237 A29 1.94574 0.00005 -0.00030 -0.00032 -0.00062 1.94512 A30 2.19948 -0.00014 0.00001 0.00046 0.00047 2.19995 A31 2.13777 0.00009 0.00030 -0.00014 0.00016 2.13793 A32 1.91170 -0.00028 -0.00011 -0.00132 -0.00143 1.91027 A33 1.93263 -0.00013 0.00021 -0.00071 -0.00051 1.93212 A34 1.88556 0.00014 -0.00000 0.00091 0.00091 1.88647 A35 1.96714 0.00036 -0.00047 0.00128 0.00080 1.96794 A36 1.87061 -0.00002 -0.00005 0.00047 0.00042 1.87102 A37 1.89335 -0.00007 0.00046 -0.00058 -0.00012 1.89323 A38 1.85121 -0.00010 -0.00015 -0.00008 -0.00023 1.85097 A39 1.95879 0.00014 -0.00030 -0.00036 -0.00068 1.95812 A40 2.17856 -0.00014 0.00011 -0.00014 -0.00004 2.17852 A41 2.14577 -0.00001 0.00021 0.00049 0.00069 2.14646 A42 1.90813 0.00038 0.00012 0.00067 0.00079 1.90892 A43 1.89043 0.00005 -0.00073 -0.00144 -0.00217 1.88826 A44 1.83143 -0.00018 0.00012 -0.00011 0.00002 1.83145 A45 1.85870 0.00014 -0.00018 0.00021 0.00003 1.85873 D1 -3.10154 -0.00007 -0.00108 -0.00055 -0.00164 -3.10318 D2 0.02385 -0.00019 -0.00111 -0.00236 -0.00347 0.02038 D3 -2.80428 -0.00008 0.00982 -0.00496 0.00487 -2.79941 D4 -0.62738 -0.00007 0.00980 -0.00549 0.00431 -0.62308 D5 1.37387 -0.00014 0.01123 -0.00564 0.00559 1.37946 D6 0.35371 0.00004 0.00984 -0.00316 0.00668 0.36039 D7 2.53060 0.00004 0.00981 -0.00369 0.00612 2.53673 D8 -1.75133 -0.00002 0.01125 -0.00384 0.00740 -1.74393 D9 1.47721 -0.00003 0.00531 -0.00554 -0.00023 1.47698 D10 -0.65727 -0.00004 0.00576 -0.00558 0.00018 -0.65708 D11 -2.71021 -0.00000 0.00529 -0.00543 -0.00014 -2.71036 D12 -2.87536 -0.00003 0.00391 -0.00315 0.00077 -2.87460 D13 1.26003 -0.00006 0.00414 -0.00204 0.00210 1.26212 D14 -0.78005 -0.00005 0.00355 -0.00166 0.00189 -0.77817 D15 1.25598 0.00002 0.00389 -0.00253 0.00136 1.25733 D16 -0.89182 -0.00000 0.00411 -0.00142 0.00269 -0.88913 D17 -2.93190 0.00000 0.00352 -0.00104 0.00248 -2.92942 D18 -0.78612 0.00007 0.00281 -0.00235 0.00046 -0.78566 D19 -2.93391 0.00005 0.00303 -0.00125 0.00178 -2.93213 D20 1.30919 0.00006 0.00244 -0.00087 0.00158 1.31077 D21 3.05331 0.00002 -0.00289 -0.00354 -0.00643 3.04687 D22 -1.11311 -0.00001 -0.00237 -0.00327 -0.00565 -1.11876 D23 0.94360 0.00002 -0.00230 -0.00287 -0.00518 0.93842 D24 -1.11477 0.00003 -0.00346 -0.00461 -0.00807 -1.12284 D25 1.00199 0.00000 -0.00294 -0.00434 -0.00728 0.99471 D26 3.05871 0.00003 -0.00286 -0.00394 -0.00681 3.05190 D27 1.01809 0.00004 -0.00336 -0.00310 -0.00645 1.01164 D28 3.13486 0.00001 -0.00284 -0.00283 -0.00567 3.12919 D29 -1.09162 0.00003 -0.00276 -0.00243 -0.00520 -1.09681 D30 -2.85796 -0.00007 0.00003 -0.01543 -0.01541 -2.87337 D31 0.30445 -0.00005 -0.00007 -0.01601 -0.01608 0.28837 D32 -0.68251 -0.00008 0.00039 -0.01619 -0.01579 -0.69830 D33 2.47990 -0.00005 0.00030 -0.01677 -0.01647 2.46344 D34 1.31304 -0.00006 0.00070 -0.01683 -0.01613 1.29691 D35 -1.80774 -0.00003 0.00060 -0.01740 -0.01680 -1.82454 D36 3.06676 -0.00015 -0.00337 -0.00275 -0.00612 3.06064 D37 -1.03638 0.00002 -0.00393 -0.00254 -0.00647 -1.04285 D38 1.03471 -0.00005 -0.00325 -0.00310 -0.00635 1.02836 D39 0.94797 -0.00011 -0.00348 -0.00294 -0.00641 0.94156 D40 3.12802 0.00005 -0.00403 -0.00273 -0.00676 3.12125 D41 -1.08407 -0.00002 -0.00336 -0.00329 -0.00665 -1.09072 D42 -1.10933 -0.00006 -0.00413 -0.00299 -0.00712 -1.11645 D43 1.07071 0.00010 -0.00469 -0.00278 -0.00746 1.06325 D44 -3.14138 0.00003 -0.00401 -0.00334 -0.00735 3.13446 D45 -3.10354 -0.00001 -0.00061 -0.00121 -0.00182 -3.10536 D46 0.01809 -0.00004 -0.00052 -0.00065 -0.00117 0.01692 D47 -1.21414 -0.00003 -0.00122 -0.01008 -0.01129 -1.22543 D48 1.91528 -0.00004 -0.00199 -0.01080 -0.01278 1.90250 D49 2.90913 0.00009 -0.00104 -0.00909 -0.01014 2.89900 D50 -0.24463 0.00008 -0.00181 -0.00982 -0.01163 -0.25626 D51 0.82735 -0.00002 -0.00129 -0.00944 -0.01073 0.81661 D52 -2.32642 -0.00003 -0.00206 -0.01016 -0.01223 -2.33865 D53 3.02593 -0.00002 -0.00289 -0.00820 -0.01108 3.01485 D54 -1.27085 -0.00001 -0.00306 -0.00874 -0.01180 -1.28265 D55 -1.10896 -0.00023 -0.00323 -0.00952 -0.01275 -1.12171 D56 0.87744 -0.00021 -0.00340 -0.01006 -0.01347 0.86397 D57 0.95957 -0.00008 -0.00328 -0.00854 -0.01182 0.94775 D58 2.94597 -0.00007 -0.00346 -0.00908 -0.01254 2.93343 D59 3.11846 -0.00009 -0.00054 -0.00089 -0.00144 3.11703 D60 -0.01122 -0.00008 0.00021 -0.00018 0.00003 -0.01119 Item Value Threshold Converged? Maximum Force 0.000987 0.002500 YES RMS Force 0.000176 0.001667 YES Maximum Displacement 0.047753 0.010000 NO RMS Displacement 0.009691 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349986 0.000000 3 C 1.516047 2.361344 0.000000 4 O 1.213901 2.266603 2.425339 0.000000 5 C 2.381869 1.446781 3.713149 2.698510 0.000000 6 C 2.521581 3.681259 1.527353 2.845586 4.883446 7 C 3.147373 2.447506 4.420341 3.263494 1.526471 8 C 3.852231 4.880540 2.523706 4.278770 6.192268 9 C 4.545307 3.814949 5.906314 4.458048 2.538209 10 O 4.890046 5.998835 3.703379 5.117801 7.247086 11 O 4.301982 5.138988 2.857283 4.911430 6.513988 12 C 5.540108 4.959108 6.808667 5.369316 3.876380 13 N 5.276360 4.254612 6.555378 5.412247 2.963930 14 O 5.565012 5.305943 6.827843 5.149297 4.353366 15 O 6.494736 5.786946 7.671492 6.451573 4.756684 16 H 2.144371 2.471806 1.094232 3.221337 3.895697 17 H 2.128129 2.762389 1.097051 2.990291 4.081126 18 H 2.520077 2.077166 3.982162 2.403718 1.093409 19 H 3.216176 2.027852 4.367435 3.690705 1.089646 20 H 2.898730 3.978004 2.186875 3.116617 5.087789 21 H 2.652982 3.973656 2.159908 2.522129 4.971731 22 H 2.947770 2.732358 4.207607 2.781270 2.155632 23 H 3.501319 2.645924 4.498414 3.900520 2.152167 24 H 4.649708 4.109739 6.118617 4.317768 2.747899 25 H 5.678208 6.732614 4.385671 5.975266 8.032003 26 H 6.170352 5.201013 7.501272 6.194310 3.846494 27 H 5.631432 4.531304 6.773291 5.913006 3.443869 28 H 6.388881 6.145489 7.573203 5.990601 5.257260 6 7 8 9 10 6 C 0.000000 7 C 5.602429 0.000000 8 C 1.512025 6.808839 0.000000 9 C 7.022638 1.544438 8.292222 0.000000 10 O 2.370811 7.938180 1.355060 9.372740 0.000000 11 O 2.431309 6.987267 1.211832 8.518805 2.251455 12 C 7.887814 2.511624 9.056555 1.532044 10.164153 13 N 7.796365 2.470429 9.047733 1.457973 10.159861 14 O 7.704858 2.999451 8.860385 2.396979 9.884309 15 O 8.842975 3.398689 9.937053 2.436180 11.102630 16 H 2.186520 4.808813 2.900108 6.259654 4.023431 17 H 2.157433 4.451743 2.657867 5.991664 3.982948 18 H 4.875055 2.172112 6.307273 2.828605 7.214129 19 H 5.616196 2.170242 6.872289 2.777290 7.935655 20 H 1.095158 6.031579 2.136407 7.360021 2.500339 21 H 1.097257 5.499465 2.125506 6.850196 2.734450 22 H 5.203634 1.093881 6.393011 2.169499 7.475708 23 H 5.831546 1.098149 6.869822 2.170889 8.097063 24 H 7.063860 2.154715 8.430386 1.097665 9.401838 25 H 3.200018 8.663906 1.876053 10.133186 0.975771 26 H 8.690157 3.354227 9.981381 2.037002 11.060107 27 H 8.112862 2.761394 9.257969 2.023910 10.443089 28 H 8.442070 3.834820 9.520028 3.228554 10.555948 11 12 13 14 15 11 O 0.000000 12 C 9.183199 0.000000 13 N 9.226991 2.490128 0.000000 14 O 9.050946 1.353484 3.667002 0.000000 15 O 9.953935 1.211607 2.825154 2.255084 0.000000 16 H 3.101165 7.283502 6.680673 7.479425 8.072373 17 H 2.554924 6.693832 6.689409 6.693617 7.460200 18 H 6.815632 4.196304 3.393156 4.466983 5.216880 19 H 7.141202 4.212859 2.623502 4.954076 4.910895 20 H 3.205944 8.366951 8.049310 8.222166 9.367232 21 H 3.023354 7.591416 7.794491 7.230351 8.604201 22 H 6.611561 2.692086 3.407756 2.654208 3.713202 23 H 6.858208 2.773450 2.725947 3.441342 3.328221 24 H 8.803450 2.132298 2.084419 2.545084 3.167420 25 H 2.277524 10.869038 10.911401 10.590631 11.762307 26 H 10.201067 2.728710 1.018898 3.880965 2.898493 27 H 9.304941 2.601852 1.020572 3.911441 2.551799 28 H 9.639948 1.880122 4.356877 0.976041 2.291683 16 17 18 19 20 16 H 0.000000 17 H 1.748074 0.000000 18 H 4.262657 4.537461 0.000000 19 H 4.294538 4.754694 1.785462 0.000000 20 H 2.503335 3.075532 4.914712 5.730582 0.000000 21 H 3.076625 2.589964 4.838842 5.849790 1.746609 22 H 4.827511 4.168462 2.484889 3.067505 5.722844 23 H 4.786018 4.315249 3.067810 2.515616 6.375590 24 H 6.529242 6.352715 2.591361 3.084443 7.285723 25 H 4.634358 4.489720 8.073139 8.701008 3.428416 26 H 7.641760 7.666494 4.090939 3.492548 8.898936 27 H 6.852623 6.765546 4.097848 3.056674 8.459844 28 H 8.248646 7.337288 5.428696 5.828928 9.023943 21 22 23 24 25 21 H 0.000000 22 H 4.911766 0.000000 23 H 5.840259 1.771724 0.000000 24 H 6.803398 2.493649 3.062754 0.000000 25 H 3.569287 8.197991 8.735492 10.222384 0.000000 26 H 8.639391 4.178424 3.681606 2.331471 11.835320 27 H 8.163030 3.715634 2.601033 2.917570 11.133788 28 H 7.933894 3.472002 4.096443 3.458315 11.219132 26 27 28 26 H 0.000000 27 H 1.617310 0.000000 28 H 4.483212 4.447964 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131748 -0.468875 -0.349189 2 8 0 -0.242336 -1.262473 0.284537 3 6 0 -2.453534 -0.440993 0.392768 4 8 0 -0.890384 0.150959 -1.364623 5 6 0 1.083103 -1.343068 -0.289827 6 6 0 -3.599260 0.027517 -0.502004 7 6 0 1.955233 -0.188578 0.196647 8 6 0 -4.826303 0.412889 0.293028 9 6 0 3.411210 -0.331952 -0.298193 10 8 0 -5.922269 0.501192 -0.498963 11 8 0 -4.862193 0.643214 1.482229 12 6 0 4.215193 0.904345 0.116943 13 7 0 3.999568 -1.575507 0.184604 14 8 0 3.846040 2.009292 -0.572069 15 8 0 5.074846 0.915953 0.970672 16 1 0 -2.648660 -1.427017 0.825234 17 1 0 -2.349996 0.243775 1.243587 18 1 0 0.998162 -1.335992 -1.379909 19 1 0 1.482417 -2.301042 0.042078 20 1 0 -3.877176 -0.730681 -1.241781 21 1 0 -3.281019 0.903201 -1.081551 22 1 0 1.541263 0.759272 -0.159422 23 1 0 1.945160 -0.169038 1.294577 24 1 0 3.397321 -0.356735 -1.395490 25 1 0 -6.653125 0.784224 0.082304 26 1 0 4.911990 -1.708402 -0.248960 27 1 0 4.194598 -1.469983 1.180794 28 1 0 4.389095 2.744168 -0.228989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5445411 0.1662680 0.1609255 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.7419587344 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810321523 A.U. after 11 cycles Convg = 0.6948D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000800378 RMS 0.000156309 Step number 84 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 6.58D-02 DXMaxT set to 4.18D-01 Eigenvalues --- 0.00002 0.00045 0.00098 0.00146 0.00215 Eigenvalues --- 0.00314 0.00379 0.00444 0.02315 0.02879 Eigenvalues --- 0.03770 0.03828 0.04000 0.04167 0.04451 Eigenvalues --- 0.04572 0.04782 0.05022 0.05085 0.05151 Eigenvalues --- 0.05302 0.05419 0.05637 0.05779 0.06018 Eigenvalues --- 0.06347 0.08125 0.09339 0.09691 0.11534 Eigenvalues --- 0.11990 0.12944 0.13704 0.14133 0.15753 Eigenvalues --- 0.16339 0.16587 0.16875 0.17964 0.19066 Eigenvalues --- 0.20739 0.21016 0.21834 0.22657 0.23170 Eigenvalues --- 0.23552 0.24682 0.25862 0.27040 0.27570 Eigenvalues --- 0.28426 0.29110 0.29799 0.32135 0.33886 Eigenvalues --- 0.34077 0.34320 0.34396 0.34438 0.34535 Eigenvalues --- 0.34567 0.34873 0.35314 0.35812 0.36464 Eigenvalues --- 0.38269 0.40798 0.43801 0.44389 0.45377 Eigenvalues --- 0.53418 0.66765 0.75504 0.77107 0.88445 Eigenvalues --- 0.94308 0.94808 1.013471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.61442 -0.14161 -1.79797 1.37969 -0.22012 DIIS coeff's: 0.16559 Cosine: 0.944 > 0.500 Length: 1.143 GDIIS step was calculated using 6 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01734415 RMS(Int)= 0.00018651 Iteration 2 RMS(Cart)= 0.00021958 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55110 0.00033 -0.00018 -0.00029 -0.00047 2.55064 R2 2.86491 0.00008 -0.00000 -0.00019 -0.00020 2.86471 R3 2.29394 -0.00004 -0.00000 0.00003 0.00003 2.29397 R4 2.73402 0.00048 -0.00007 0.00072 0.00065 2.73467 R5 2.88628 -0.00015 -0.00044 0.00002 -0.00042 2.88586 R6 2.06780 -0.00001 -0.00004 0.00023 0.00019 2.06799 R7 2.07313 0.00012 -0.00019 0.00006 -0.00013 2.07299 R8 2.88461 0.00015 0.00017 -0.00020 -0.00003 2.88459 R9 2.06624 -0.00001 0.00018 0.00011 0.00029 2.06653 R10 2.05913 -0.00016 -0.00011 -0.00028 -0.00039 2.05874 R11 2.85731 -0.00006 0.00008 -0.00033 -0.00025 2.85706 R12 2.06955 -0.00012 0.00017 -0.00008 0.00010 2.06965 R13 2.07352 -0.00009 -0.00012 0.00002 -0.00010 2.07341 R14 2.91857 -0.00005 -0.00041 0.00088 0.00046 2.91903 R15 2.06714 -0.00003 0.00019 0.00018 0.00037 2.06751 R16 2.07520 0.00008 -0.00005 -0.00017 -0.00022 2.07498 R17 2.56069 0.00047 0.00002 0.00022 0.00024 2.56093 R18 2.29003 0.00025 -0.00007 0.00013 0.00006 2.29009 R19 2.89514 -0.00015 0.00005 -0.00054 -0.00048 2.89466 R20 2.75517 0.00080 0.00029 0.00097 0.00126 2.75643 R21 2.07429 -0.00010 -0.00062 -0.00011 -0.00072 2.07356 R22 1.84394 0.00013 0.00021 -0.00027 -0.00005 1.84389 R23 2.55771 0.00023 -0.00038 0.00038 0.00001 2.55772 R24 2.28960 0.00006 0.00006 -0.00009 -0.00003 2.28957 R25 1.92544 0.00016 0.00013 0.00004 0.00017 1.92561 R26 1.92860 0.00011 -0.00004 0.00006 0.00003 1.92863 R27 1.84445 0.00024 0.00032 -0.00019 0.00013 1.84458 A1 1.93422 -0.00019 -0.00008 -0.00007 -0.00015 1.93408 A2 2.16742 -0.00005 0.00020 -0.00037 -0.00017 2.16725 A3 2.18139 0.00024 -0.00012 0.00044 0.00032 2.18171 A4 2.03752 0.00070 -0.00024 0.00086 0.00062 2.03813 A5 1.95299 0.00039 -0.00035 0.00122 0.00087 1.95386 A6 1.90956 -0.00016 -0.00019 -0.00062 -0.00081 1.90875 A7 1.88468 -0.00009 0.00084 -0.00002 0.00083 1.88550 A8 1.95431 -0.00009 -0.00095 0.00018 -0.00077 1.95354 A9 1.91099 -0.00006 0.00076 0.00067 0.00143 1.91242 A10 1.84708 -0.00001 -0.00004 -0.00158 -0.00162 1.84546 A11 1.93346 0.00017 0.00066 0.00110 0.00177 1.93523 A12 1.90102 0.00004 -0.00108 0.00013 -0.00095 1.90007 A13 1.83773 -0.00009 -0.00079 -0.00042 -0.00121 1.83652 A14 1.93608 -0.00012 0.00019 -0.00097 -0.00078 1.93529 A15 1.93743 -0.00005 0.00046 -0.00020 0.00026 1.93769 A16 1.91541 0.00004 0.00049 0.00040 0.00090 1.91630 A17 1.95941 -0.00012 0.00008 0.00019 0.00026 1.95967 A18 1.95382 -0.00005 -0.00082 0.00015 -0.00067 1.95314 A19 1.91417 0.00009 0.00125 0.00025 0.00150 1.91566 A20 1.90254 0.00013 -0.00016 0.00009 -0.00007 1.90248 A21 1.88566 0.00000 0.00060 -0.00027 0.00033 1.88599 A22 1.84350 -0.00004 -0.00095 -0.00047 -0.00142 1.84208 A23 1.94582 0.00015 -0.00014 0.00046 0.00033 1.94614 A24 1.91282 -0.00006 0.00030 -0.00028 0.00002 1.91284 A25 1.90376 0.00003 0.00062 -0.00037 0.00025 1.90401 A26 1.91019 -0.00007 -0.00048 0.00039 -0.00009 1.91010 A27 1.90777 -0.00007 -0.00031 -0.00039 -0.00069 1.90708 A28 1.88237 0.00001 -0.00000 0.00018 0.00018 1.88255 A29 1.94512 0.00016 -0.00005 -0.00029 -0.00033 1.94479 A30 2.19995 -0.00022 0.00023 -0.00020 0.00003 2.19998 A31 2.13793 0.00006 -0.00018 0.00049 0.00031 2.13823 A32 1.91027 -0.00014 -0.00165 -0.00149 -0.00313 1.90713 A33 1.93212 -0.00009 -0.00051 0.00055 0.00005 1.93217 A34 1.88647 0.00007 0.00053 0.00042 0.00095 1.88742 A35 1.96794 0.00015 0.00099 -0.00068 0.00032 1.96825 A36 1.87102 0.00000 0.00090 0.00028 0.00119 1.87221 A37 1.89323 0.00001 -0.00024 0.00099 0.00076 1.89399 A38 1.85097 -0.00001 -0.00004 -0.00074 -0.00078 1.85019 A39 1.95812 0.00029 0.00025 0.00054 0.00081 1.95893 A40 2.17852 -0.00014 -0.00049 -0.00039 -0.00086 2.17766 A41 2.14646 -0.00015 0.00018 -0.00017 0.00002 2.14648 A42 1.90892 0.00021 0.00089 0.00094 0.00183 1.91074 A43 1.88826 0.00035 -0.00027 -0.00008 -0.00035 1.88791 A44 1.83145 -0.00019 0.00026 0.00067 0.00093 1.83238 A45 1.85873 0.00017 0.00050 0.00017 0.00067 1.85940 D1 -3.10318 -0.00004 -0.00299 0.00025 -0.00274 -3.10592 D2 0.02038 -0.00008 -0.00277 0.00050 -0.00226 0.01811 D3 -2.79941 -0.00004 -0.00111 -0.01661 -0.01771 -2.81712 D4 -0.62308 0.00000 -0.00271 -0.01597 -0.01868 -0.64176 D5 1.37946 -0.00014 -0.00240 -0.01817 -0.02057 1.35889 D6 0.36039 0.00000 -0.00134 -0.01685 -0.01818 0.34221 D7 2.53673 0.00004 -0.00294 -0.01621 -0.01915 2.51757 D8 -1.74393 -0.00010 -0.00263 -0.01841 -0.02104 -1.76497 D9 1.47698 -0.00001 -0.00499 0.00033 -0.00466 1.47232 D10 -0.65708 -0.00001 -0.00493 0.00074 -0.00419 -0.66127 D11 -2.71036 -0.00003 -0.00456 0.00043 -0.00413 -2.71448 D12 -2.87460 -0.00000 -0.01371 0.00666 -0.00705 -2.88165 D13 1.26212 -0.00005 -0.01294 0.00628 -0.00666 1.25546 D14 -0.77817 -0.00002 -0.01205 0.00661 -0.00544 -0.78361 D15 1.25733 -0.00001 -0.01250 0.00643 -0.00607 1.25126 D16 -0.88913 -0.00006 -0.01173 0.00605 -0.00567 -0.89481 D17 -2.92942 -0.00003 -0.01084 0.00638 -0.00446 -2.93388 D18 -0.78566 0.00009 -0.01236 0.00785 -0.00451 -0.79018 D19 -2.93213 0.00005 -0.01159 0.00748 -0.00411 -2.93624 D20 1.31077 0.00007 -0.01070 0.00780 -0.00290 1.30787 D21 3.04687 0.00001 0.00249 0.00625 0.00874 3.05561 D22 -1.11876 -0.00002 0.00201 0.00685 0.00886 -1.10990 D23 0.93842 -0.00002 0.00254 0.00669 0.00923 0.94765 D24 -1.12284 0.00010 0.00170 0.00650 0.00820 -1.11463 D25 0.99471 0.00007 0.00122 0.00710 0.00832 1.00303 D26 3.05190 0.00007 0.00174 0.00695 0.00869 3.06059 D27 1.01164 0.00004 0.00278 0.00621 0.00898 1.02062 D28 3.12919 0.00001 0.00229 0.00681 0.00910 3.13829 D29 -1.09681 0.00001 0.00282 0.00665 0.00947 -1.08734 D30 -2.87337 -0.00002 -0.01335 -0.00143 -0.01478 -2.88814 D31 0.28837 0.00000 -0.01359 -0.00146 -0.01505 0.27332 D32 -0.69830 -0.00008 -0.01447 -0.00104 -0.01551 -0.71381 D33 2.46344 -0.00005 -0.01471 -0.00107 -0.01578 2.44766 D34 1.29691 -0.00006 -0.01536 -0.00168 -0.01704 1.27987 D35 -1.82454 -0.00003 -0.01560 -0.00171 -0.01731 -1.84184 D36 3.06064 -0.00007 0.00284 0.00062 0.00346 3.06410 D37 -1.04285 -0.00004 0.00261 -0.00092 0.00168 -1.04117 D38 1.02836 -0.00003 0.00235 0.00086 0.00321 1.03157 D39 0.94156 -0.00004 0.00287 0.00041 0.00328 0.94484 D40 3.12125 -0.00001 0.00264 -0.00113 0.00151 3.12276 D41 -1.09072 -0.00001 0.00238 0.00065 0.00303 -1.08769 D42 -1.11645 0.00003 0.00333 0.00019 0.00352 -1.11293 D43 1.06325 0.00006 0.00310 -0.00135 0.00175 1.06500 D44 3.13446 0.00006 0.00285 0.00043 0.00327 3.13773 D45 -3.10536 -0.00000 -0.00043 0.00006 -0.00037 -3.10573 D46 0.01692 -0.00003 -0.00020 0.00008 -0.00012 0.01680 D47 -1.22543 -0.00002 -0.00938 -0.00217 -0.01156 -1.23699 D48 1.90250 -0.00003 -0.01015 -0.00385 -0.01400 1.88849 D49 2.89900 0.00009 -0.00824 -0.00130 -0.00954 2.88946 D50 -0.25626 0.00009 -0.00901 -0.00297 -0.01198 -0.26824 D51 0.81661 -0.00001 -0.00913 -0.00231 -0.01144 0.80518 D52 -2.33865 -0.00002 -0.00990 -0.00398 -0.01388 -2.35252 D53 3.01485 -0.00006 -0.01327 -0.01454 -0.02782 2.98703 D54 -1.28265 0.00001 -0.01266 -0.01331 -0.02597 -1.30862 D55 -1.12171 -0.00020 -0.01507 -0.01657 -0.03164 -1.15335 D56 0.86397 -0.00013 -0.01445 -0.01534 -0.02979 0.83418 D57 0.94775 -0.00009 -0.01349 -0.01598 -0.02947 0.91828 D58 2.93343 -0.00003 -0.01288 -0.01475 -0.02762 2.90581 D59 3.11703 -0.00010 -0.00111 -0.00303 -0.00414 3.11289 D60 -0.01119 -0.00010 -0.00035 -0.00139 -0.00174 -0.01293 Item Value Threshold Converged? Maximum Force 0.000800 0.002500 YES RMS Force 0.000156 0.001667 YES Maximum Displacement 0.071167 0.010000 NO RMS Displacement 0.017323 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.349740 0.000000 3 C 1.515941 2.360938 0.000000 4 O 1.213917 2.266295 2.425457 0.000000 5 C 2.382408 1.447123 3.713427 2.699005 0.000000 6 C 2.522052 3.683999 1.527131 2.843738 4.886258 7 C 3.147110 2.449261 4.422476 3.259740 1.526458 8 C 3.853436 4.880655 2.523633 4.281416 6.193560 9 C 4.543035 3.817040 5.906971 4.450175 2.538683 10 O 4.890394 6.003010 3.705006 5.113812 7.250522 11 O 4.304077 5.133840 2.855400 4.921223 6.512404 12 C 5.535096 4.958086 6.806701 5.358980 3.874742 13 N 5.277201 4.259514 6.559951 5.407207 2.963954 14 O 5.565110 5.310148 6.830932 5.143377 4.357554 15 O 6.484211 5.779681 7.663408 6.437148 4.749486 16 H 2.143764 2.476467 1.094334 3.217458 3.898738 17 H 2.128600 2.753000 1.096981 2.998142 4.075707 18 H 2.521308 2.076892 3.982106 2.406793 1.093562 19 H 3.216295 2.027087 4.366232 3.691993 1.089440 20 H 2.895705 3.984139 2.186241 3.103357 5.091515 21 H 2.657232 3.977084 2.160768 2.528264 4.976800 22 H 2.943599 2.730411 4.205302 2.774295 2.155780 23 H 3.506740 2.652164 4.507950 3.901575 2.152255 24 H 4.645048 4.110868 6.115560 4.307324 2.750641 25 H 5.678573 6.734561 4.386397 5.973986 8.034023 26 H 6.161237 5.197172 7.497180 6.177630 3.836661 27 H 5.653209 4.558570 6.802027 5.924888 3.461242 28 H 6.385174 6.145861 7.572027 5.981659 5.258610 6 7 8 9 10 6 C 0.000000 7 C 5.599002 0.000000 8 C 1.511891 6.808176 0.000000 9 C 7.017059 1.544684 8.289919 0.000000 10 O 2.370533 7.932895 1.355186 9.364682 0.000000 11 O 2.431231 6.992132 1.211862 8.523256 2.251782 12 C 7.875538 2.508830 9.049363 1.531789 10.146681 13 N 7.797971 2.471219 9.050695 1.458640 10.161821 14 O 7.694248 3.003444 8.857361 2.397414 9.865742 15 O 8.825052 3.389711 9.922932 2.435393 11.079453 16 H 2.185856 4.818943 2.896701 6.268061 4.027375 17 H 2.158233 4.452054 2.660965 5.991903 3.984886 18 H 4.879551 2.171652 6.310692 2.824673 7.218773 19 H 5.621328 2.170261 6.872892 2.781948 7.943282 20 H 1.095209 6.026828 2.136278 7.351753 2.505118 21 H 1.097203 5.492421 2.125595 6.841177 2.726470 22 H 5.192252 1.094077 6.386947 2.169796 7.460260 23 H 5.834223 1.098034 6.875142 2.170508 8.098635 24 H 7.055127 2.155358 8.424831 1.097282 9.389679 25 H 3.199431 8.659961 1.875612 10.126971 0.975742 26 H 8.681037 3.354201 9.975731 2.038911 11.050975 27 H 8.136299 2.774572 9.283995 2.024262 10.467849 28 H 8.425725 3.835163 9.511324 3.229074 10.530003 11 12 13 14 15 11 O 0.000000 12 C 9.187954 0.000000 13 N 9.231379 2.490724 0.000000 14 O 9.065728 1.353487 3.666974 0.000000 15 O 9.950083 1.211590 2.826188 2.255082 0.000000 16 H 3.089288 7.291492 6.693876 7.490714 8.076282 17 H 2.560005 6.693336 6.689521 6.703350 7.450552 18 H 6.817340 4.193411 3.386297 4.470083 5.210347 19 H 7.132921 4.213911 2.627821 4.959969 4.905908 20 H 3.202709 8.351170 8.051533 8.203841 9.348545 21 H 3.029136 7.572444 7.792773 7.212686 8.578292 22 H 6.616833 2.690046 3.408716 2.660097 3.705209 23 H 6.868195 2.767777 2.726765 3.444207 3.312502 24 H 8.805205 2.132690 2.085260 2.542427 3.170594 25 H 2.277223 10.854860 10.913557 10.577438 11.741533 26 H 10.200381 2.745165 1.018987 3.888800 2.928767 27 H 9.333032 2.590552 1.020586 3.903538 2.531536 28 H 9.650771 1.880627 4.357541 0.976108 2.292355 16 17 18 19 20 16 H 0.000000 17 H 1.747030 0.000000 18 H 4.259182 4.536398 0.000000 19 H 4.296511 4.742752 1.785980 0.000000 20 H 2.503739 3.076071 4.915621 5.741189 0.000000 21 H 3.077236 2.590871 4.850939 5.857327 1.745666 22 H 4.832185 4.169486 2.487350 3.067647 5.706948 23 H 4.807784 4.319741 3.067835 2.512342 6.379860 24 H 6.530952 6.351406 2.589380 3.094103 7.271837 25 H 4.635498 4.491718 8.076940 8.705074 3.431405 26 H 7.644605 7.662851 4.068835 3.486479 8.886381 27 H 6.894936 6.787840 4.105689 3.077783 8.485801 28 H 8.257083 7.342465 5.430487 5.832065 9.000563 21 22 23 24 25 21 H 0.000000 22 H 4.896165 0.000000 23 H 5.835494 1.771903 0.000000 24 H 6.794060 2.493366 3.062654 0.000000 25 H 3.563538 8.185804 8.737999 10.212330 0.000000 26 H 8.628060 4.179267 3.687213 2.323965 11.827851 27 H 8.178097 3.725919 2.617450 2.915851 11.159171 28 H 7.908806 3.473315 4.094198 3.457894 11.198795 26 27 28 26 H 0.000000 27 H 1.617968 0.000000 28 H 4.497726 4.436758 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130089 -0.470957 -0.353711 2 8 0 -0.242394 -1.270898 0.273896 3 6 0 -2.455143 -0.454829 0.382530 4 8 0 -0.885080 0.161667 -1.360364 5 6 0 1.085347 -1.345300 -0.296834 6 6 0 -3.594000 0.046385 -0.502863 7 6 0 1.955746 -0.193236 0.198371 8 6 0 -4.825109 0.408089 0.296735 9 6 0 3.410359 -0.325901 -0.304173 10 8 0 -5.911764 0.543771 -0.501577 11 8 0 -4.871010 0.584231 1.494849 12 6 0 4.208850 0.907999 0.127431 13 7 0 4.004807 -1.574129 0.160789 14 8 0 3.842930 2.018933 -0.553637 15 8 0 5.060759 0.913137 0.988927 16 1 0 -2.658784 -1.451897 0.784961 17 1 0 -2.351059 0.202445 1.254611 18 1 0 1.002876 -1.330832 -1.387185 19 1 0 1.484024 -2.304935 0.030329 20 1 0 -3.868893 -0.686461 -1.268926 21 1 0 -3.271017 0.939303 -1.052623 22 1 0 1.536937 0.757211 -0.145509 23 1 0 1.951001 -0.185753 1.296369 24 1 0 3.393263 -0.335474 -1.401280 25 1 0 -6.645462 0.807419 0.085151 26 1 0 4.904305 -1.713430 -0.297286 27 1 0 4.226363 -1.471387 1.151724 28 1 0 4.379505 2.752460 -0.197529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5379847 0.1664616 0.1610917 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.7957582194 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810343439 A.U. after 11 cycles Convg = 0.9073D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000462259 RMS 0.000116685 Step number 85 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 1.04D-01 DXMaxT set to 4.18D-01 Eigenvalues --- 0.00003 0.00046 0.00103 0.00123 0.00182 Eigenvalues --- 0.00274 0.00353 0.00443 0.02313 0.02869 Eigenvalues --- 0.03770 0.03828 0.03999 0.04142 0.04453 Eigenvalues --- 0.04562 0.04762 0.05028 0.05082 0.05159 Eigenvalues --- 0.05305 0.05457 0.05571 0.05789 0.06004 Eigenvalues --- 0.06376 0.08110 0.09315 0.09708 0.11562 Eigenvalues --- 0.12009 0.12915 0.13698 0.14154 0.16022 Eigenvalues --- 0.16329 0.16894 0.17102 0.17993 0.19097 Eigenvalues --- 0.20509 0.21255 0.21980 0.22742 0.23294 Eigenvalues --- 0.23557 0.25618 0.26080 0.26792 0.27350 Eigenvalues --- 0.28448 0.29251 0.30095 0.32369 0.32918 Eigenvalues --- 0.34078 0.34313 0.34394 0.34440 0.34541 Eigenvalues --- 0.34549 0.34943 0.35299 0.35584 0.36859 Eigenvalues --- 0.38128 0.39027 0.43283 0.44394 0.45005 Eigenvalues --- 0.52886 0.64277 0.75550 0.77149 0.88487 Eigenvalues --- 0.94266 0.94806 1.011211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.59264 -0.61069 -0.18082 0.20496 0.78995 DIIS coeff's: -1.30744 0.51140 Cosine: 0.956 > 0.500 Length: 1.187 GDIIS step was calculated using 7 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01578668 RMS(Int)= 0.00018056 Iteration 2 RMS(Cart)= 0.00021147 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55064 0.00043 0.00047 0.00039 0.00085 2.55149 R2 2.86471 0.00009 -0.00041 0.00034 -0.00007 2.86465 R3 2.29397 0.00003 -0.00017 0.00002 -0.00015 2.29382 R4 2.73467 0.00029 -0.00019 0.00025 0.00006 2.73473 R5 2.88586 -0.00013 -0.00058 -0.00025 -0.00083 2.88503 R6 2.06799 -0.00001 0.00027 -0.00002 0.00025 2.06824 R7 2.07299 0.00012 -0.00002 0.00013 0.00012 2.07311 R8 2.88459 0.00006 0.00027 -0.00016 0.00011 2.88470 R9 2.06653 -0.00007 0.00013 -0.00019 -0.00007 2.06647 R10 2.05874 -0.00006 -0.00017 0.00005 -0.00012 2.05862 R11 2.85706 -0.00002 -0.00006 -0.00006 -0.00012 2.85694 R12 2.06965 -0.00010 0.00000 -0.00001 -0.00001 2.06963 R13 2.07341 -0.00008 -0.00008 -0.00025 -0.00033 2.07308 R14 2.91903 -0.00007 -0.00062 0.00036 -0.00025 2.91878 R15 2.06751 -0.00015 0.00015 -0.00035 -0.00020 2.06731 R16 2.07498 0.00013 -0.00005 0.00023 0.00019 2.07517 R17 2.56093 0.00043 0.00008 0.00058 0.00066 2.56159 R18 2.29009 0.00017 0.00006 0.00004 0.00009 2.29018 R19 2.89466 -0.00011 -0.00019 -0.00028 -0.00047 2.89419 R20 2.75643 0.00038 0.00121 -0.00004 0.00116 2.75759 R21 2.07356 0.00003 -0.00022 0.00020 -0.00002 2.07354 R22 1.84389 0.00017 -0.00004 0.00019 0.00015 1.84403 R23 2.55772 0.00010 0.00011 0.00006 0.00017 2.55789 R24 2.28957 0.00020 -0.00001 0.00018 0.00017 2.28974 R25 1.92561 0.00003 0.00021 -0.00013 0.00008 1.92569 R26 1.92863 0.00010 0.00012 0.00004 0.00016 1.92879 R27 1.84458 0.00017 0.00008 0.00013 0.00021 1.84479 A1 1.93408 -0.00023 -0.00107 -0.00046 -0.00153 1.93255 A2 2.16725 0.00000 0.00031 -0.00015 0.00015 2.16741 A3 2.18171 0.00023 0.00075 0.00063 0.00138 2.18309 A4 2.03813 0.00046 0.00137 -0.00017 0.00120 2.03933 A5 1.95386 0.00028 0.00144 0.00024 0.00167 1.95553 A6 1.90875 -0.00012 -0.00093 -0.00059 -0.00151 1.90724 A7 1.88550 -0.00007 0.00035 0.00041 0.00076 1.88626 A8 1.95354 -0.00006 -0.00018 -0.00049 -0.00067 1.95287 A9 1.91242 -0.00004 0.00119 0.00068 0.00187 1.91429 A10 1.84546 -0.00001 -0.00204 -0.00024 -0.00228 1.84318 A11 1.93523 -0.00018 0.00064 -0.00094 -0.00030 1.93493 A12 1.90007 0.00017 -0.00023 0.00143 0.00120 1.90127 A13 1.83652 0.00010 -0.00058 0.00065 0.00007 1.83659 A14 1.93529 0.00003 -0.00030 0.00033 0.00004 1.93533 A15 1.93769 -0.00006 0.00015 -0.00092 -0.00077 1.93692 A16 1.91630 -0.00005 0.00030 -0.00050 -0.00020 1.91610 A17 1.95967 -0.00012 0.00003 -0.00022 -0.00019 1.95948 A18 1.95314 -0.00002 -0.00036 -0.00063 -0.00099 1.95215 A19 1.91566 0.00006 0.00093 0.00099 0.00193 1.91759 A20 1.90248 0.00009 0.00003 -0.00060 -0.00058 1.90190 A21 1.88599 0.00002 0.00020 0.00077 0.00097 1.88696 A22 1.84208 -0.00002 -0.00086 -0.00027 -0.00113 1.84095 A23 1.94614 0.00002 0.00037 -0.00066 -0.00030 1.94585 A24 1.91284 -0.00003 -0.00015 -0.00011 -0.00026 1.91258 A25 1.90401 0.00008 0.00033 0.00070 0.00102 1.90503 A26 1.91010 -0.00003 0.00009 -0.00020 -0.00011 1.90998 A27 1.90708 -0.00003 -0.00025 -0.00002 -0.00027 1.90681 A28 1.88255 -0.00000 -0.00041 0.00034 -0.00008 1.88247 A29 1.94479 0.00022 0.00001 0.00026 0.00028 1.94507 A30 2.19998 -0.00014 0.00003 0.00006 0.00009 2.20007 A31 2.13823 -0.00007 -0.00003 -0.00031 -0.00034 2.13789 A32 1.90713 0.00008 0.00002 0.00021 0.00022 1.90736 A33 1.93217 -0.00009 -0.00016 -0.00069 -0.00085 1.93132 A34 1.88742 -0.00002 0.00075 -0.00028 0.00047 1.88789 A35 1.96825 -0.00006 0.00042 -0.00095 -0.00052 1.96773 A36 1.87221 0.00003 -0.00057 0.00127 0.00069 1.87290 A37 1.89399 0.00007 -0.00046 0.00054 0.00008 1.89407 A38 1.85019 0.00014 -0.00039 0.00069 0.00030 1.85049 A39 1.95893 0.00013 0.00051 0.00003 0.00054 1.95947 A40 2.17766 -0.00003 -0.00041 0.00020 -0.00021 2.17745 A41 2.14648 -0.00010 -0.00010 -0.00024 -0.00034 2.14614 A42 1.91074 -0.00008 0.00062 -0.00105 -0.00043 1.91031 A43 1.88791 0.00033 -0.00003 0.00068 0.00065 1.88856 A44 1.83238 -0.00011 -0.00009 -0.00019 -0.00027 1.83211 A45 1.85940 0.00004 0.00021 -0.00025 -0.00004 1.85936 D1 -3.10592 -0.00001 -0.00021 -0.00131 -0.00152 -3.10744 D2 0.01811 -0.00003 -0.00101 -0.00036 -0.00138 0.01673 D3 -2.81712 -0.00002 -0.01979 -0.00340 -0.02319 -2.84031 D4 -0.64176 0.00001 -0.01969 -0.00429 -0.02398 -0.66574 D5 1.35889 -0.00010 -0.02239 -0.00466 -0.02705 1.33183 D6 0.34221 -0.00000 -0.01898 -0.00434 -0.02331 0.31889 D7 2.51757 0.00003 -0.01888 -0.00524 -0.02411 2.49346 D8 -1.76497 -0.00008 -0.02157 -0.00561 -0.02718 -1.79215 D9 1.47232 0.00005 0.00211 0.00249 0.00460 1.47692 D10 -0.66127 0.00002 0.00221 0.00173 0.00395 -0.65732 D11 -2.71448 -0.00006 0.00228 0.00128 0.00356 -2.71092 D12 -2.88165 -0.00000 -0.00129 -0.00215 -0.00345 -2.88510 D13 1.25546 -0.00001 -0.00107 -0.00073 -0.00181 1.25366 D14 -0.78361 -0.00001 -0.00038 -0.00065 -0.00103 -0.78464 D15 1.25126 -0.00001 -0.00102 -0.00119 -0.00221 1.24905 D16 -0.89481 -0.00002 -0.00080 0.00023 -0.00057 -0.89537 D17 -2.93388 -0.00002 -0.00010 0.00031 0.00021 -2.93367 D18 -0.79018 0.00006 0.00086 -0.00103 -0.00016 -0.79034 D19 -2.93624 0.00005 0.00108 0.00040 0.00148 -2.93477 D20 1.30787 0.00005 0.00178 0.00048 0.00226 1.31013 D21 3.05561 -0.00001 0.00554 -0.00279 0.00275 3.05837 D22 -1.10990 -0.00006 0.00579 -0.00355 0.00224 -1.10766 D23 0.94765 -0.00004 0.00540 -0.00280 0.00260 0.95025 D24 -1.11463 0.00010 0.00549 -0.00139 0.00409 -1.11054 D25 1.00303 0.00005 0.00574 -0.00216 0.00358 1.00661 D26 3.06059 0.00008 0.00535 -0.00140 0.00394 3.06453 D27 1.02062 0.00002 0.00576 -0.00244 0.00333 1.02394 D28 3.13829 -0.00003 0.00601 -0.00320 0.00281 3.14110 D29 -1.08734 -0.00001 0.00562 -0.00245 0.00317 -1.08417 D30 -2.88814 -0.00001 -0.01028 -0.01071 -0.02099 -2.90914 D31 0.27332 -0.00000 -0.01049 -0.01153 -0.02202 0.25131 D32 -0.71381 -0.00005 -0.01071 -0.01212 -0.02283 -0.73664 D33 2.44766 -0.00005 -0.01092 -0.01293 -0.02385 2.42381 D34 1.27987 -0.00002 -0.01160 -0.01234 -0.02394 1.25593 D35 -1.84184 -0.00002 -0.01181 -0.01315 -0.02496 -1.86681 D36 3.06410 -0.00001 0.00043 -0.00224 -0.00181 3.06229 D37 -1.04117 -0.00009 0.00088 -0.00378 -0.00290 -1.04407 D38 1.03157 -0.00007 0.00069 -0.00370 -0.00301 1.02856 D39 0.94484 0.00004 0.00032 -0.00154 -0.00122 0.94362 D40 3.12276 -0.00004 0.00077 -0.00308 -0.00231 3.12045 D41 -1.08769 -0.00002 0.00058 -0.00300 -0.00242 -1.09011 D42 -1.11293 0.00008 0.00091 -0.00181 -0.00090 -1.11383 D43 1.06500 -0.00000 0.00136 -0.00335 -0.00199 1.06300 D44 3.13773 0.00002 0.00117 -0.00327 -0.00210 3.13563 D45 -3.10573 -0.00003 -0.00046 -0.00245 -0.00291 -3.10865 D46 0.01680 -0.00004 -0.00026 -0.00167 -0.00193 0.01488 D47 -1.23699 -0.00003 0.00530 -0.00475 0.00054 -1.23645 D48 1.88849 -0.00003 0.00627 -0.00592 0.00034 1.88883 D49 2.88946 0.00007 0.00518 -0.00334 0.00184 2.89130 D50 -0.26824 0.00007 0.00615 -0.00452 0.00164 -0.26660 D51 0.80518 0.00001 0.00587 -0.00428 0.00160 0.80677 D52 -2.35252 0.00001 0.00684 -0.00545 0.00139 -2.35113 D53 2.98703 -0.00004 -0.00653 -0.00312 -0.00965 2.97738 D54 -1.30862 -0.00003 -0.00633 -0.00352 -0.00985 -1.31847 D55 -1.15335 -0.00005 -0.00632 -0.00405 -0.01037 -1.16372 D56 0.83418 -0.00004 -0.00612 -0.00445 -0.01057 0.82361 D57 0.91828 -0.00001 -0.00708 -0.00269 -0.00977 0.90851 D58 2.90581 -0.00000 -0.00688 -0.00309 -0.00997 2.89584 D59 3.11289 -0.00008 0.00062 -0.00268 -0.00206 3.11083 D60 -0.01293 -0.00007 -0.00032 -0.00153 -0.00186 -0.01479 Item Value Threshold Converged? Maximum Force 0.000462 0.002500 YES RMS Force 0.000117 0.001667 YES Maximum Displacement 0.079217 0.010000 NO RMS Displacement 0.015796 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350190 0.000000 3 C 1.515905 2.360030 0.000000 4 O 1.213840 2.266724 2.426213 0.000000 5 C 2.383690 1.447155 3.713365 2.701041 0.000000 6 C 2.523081 3.687585 1.526691 2.843310 4.890845 7 C 3.150637 2.449083 4.424621 3.265693 1.526515 8 C 3.854331 4.879994 2.523052 4.284840 6.194603 9 C 4.544920 3.816770 5.908126 4.453553 2.538362 10 O 4.891838 6.009160 3.707341 5.111078 7.256823 11 O 4.304829 5.124997 2.852203 4.931792 6.507248 12 C 5.537675 4.957798 6.809042 5.363409 3.874373 13 N 5.279776 4.260563 6.561271 5.410793 2.964565 14 O 5.566734 5.308807 6.832581 5.147446 4.357028 15 O 6.488090 5.780540 7.667176 6.442605 4.749658 16 H 2.142724 2.481192 1.094464 3.212501 3.901303 17 H 2.129178 2.739893 1.097043 3.008609 4.066910 18 H 2.522827 2.077759 3.983225 2.408507 1.093527 19 H 3.216703 2.027123 4.364754 3.692983 1.089377 20 H 2.895337 3.994376 2.185143 3.093429 5.101406 21 H 2.660918 3.980025 2.161655 2.535161 4.982285 22 H 2.946780 2.728887 4.207384 2.781646 2.155566 23 H 3.513007 2.653994 4.512781 3.909871 2.153132 24 H 4.644999 4.109255 6.115128 4.308616 2.749253 25 H 5.679973 6.737627 4.387894 5.974435 8.037869 26 H 6.159683 5.194681 7.495139 6.176380 3.832956 27 H 5.664588 4.568997 6.812891 5.935797 3.469733 28 H 6.386674 6.144104 7.573543 5.985869 5.257799 6 7 8 9 10 6 C 0.000000 7 C 5.598538 0.000000 8 C 1.511829 6.806096 0.000000 9 C 7.016670 1.544550 8.288108 0.000000 10 O 2.370984 7.928463 1.355536 9.360519 0.000000 11 O 2.431268 6.991653 1.211911 8.523083 2.251924 12 C 7.871437 2.508715 9.045249 1.531540 10.134128 13 N 7.801163 2.470882 9.050117 1.459256 10.164718 14 O 7.686963 3.003631 8.852170 2.397709 9.846729 15 O 8.821499 3.389717 9.918591 2.435111 11.066900 16 H 2.185087 4.827543 2.894585 6.274428 4.035093 17 H 2.159256 4.448482 2.662157 5.988299 3.985018 18 H 4.888265 2.171702 6.316928 2.822425 7.230226 19 H 5.627548 2.169714 6.873443 2.782385 7.954229 20 H 1.095203 6.029840 2.135796 7.354418 2.512871 21 H 1.097029 5.489379 2.126132 6.839058 2.716552 22 H 5.188238 1.093974 6.383697 2.169517 7.448950 23 H 5.834065 1.098134 6.872307 2.170264 8.093606 24 H 7.055204 2.155579 8.424442 1.097269 9.386954 25 H 3.200003 8.655316 1.876170 10.122674 0.975819 26 H 8.680770 3.353199 9.972697 2.039188 11.050672 27 H 8.146407 2.779496 9.290131 2.025320 10.476597 28 H 8.416263 3.834747 9.504106 3.229256 10.506287 11 12 13 14 15 11 O 0.000000 12 C 9.191646 0.000000 13 N 9.225805 2.490588 0.000000 14 O 9.074262 1.353579 3.667651 0.000000 15 O 9.952821 1.211679 2.825218 2.255035 0.000000 16 H 3.076735 7.301256 6.700900 7.498387 8.089597 17 H 2.562662 6.693694 6.681135 6.707885 7.450453 18 H 6.818288 4.191164 3.385031 4.468365 5.208365 19 H 7.121361 4.214160 2.629093 4.960181 4.906492 20 H 3.197460 8.348634 8.061244 8.194919 9.348007 21 H 3.037837 7.563938 7.794553 7.200993 8.568810 22 H 6.621748 2.689346 3.408497 2.659734 3.704546 23 H 6.866064 2.767994 2.725032 3.444731 3.312769 24 H 8.807045 2.132985 2.085843 2.544070 3.170510 25 H 2.277542 10.843854 10.914007 10.562120 11.729909 26 H 10.193707 2.749373 1.019030 3.892487 2.934899 27 H 9.334469 2.586854 1.020673 3.900896 2.524725 28 H 9.659734 1.880758 4.357914 0.976219 2.292163 16 17 18 19 20 16 H 0.000000 17 H 1.745673 0.000000 18 H 4.257592 4.533136 0.000000 19 H 4.298013 4.728151 1.785773 0.000000 20 H 2.502089 3.076189 4.926859 5.756113 0.000000 21 H 3.077542 2.594328 4.864215 5.864444 1.744774 22 H 4.839773 4.171442 2.488420 3.067030 5.703262 23 H 4.823200 4.315453 3.068600 2.511467 6.385247 24 H 6.532124 6.349072 2.585712 3.093631 7.272792 25 H 4.640138 4.492038 8.086586 8.711498 3.436350 26 H 7.646841 7.653536 4.061129 3.483178 8.890979 27 H 6.915307 6.787060 4.110782 3.087765 8.503701 28 H 8.265881 7.347395 5.428736 5.831937 8.989376 21 22 23 24 25 21 H 0.000000 22 H 4.889026 0.000000 23 H 5.830009 1.771852 0.000000 24 H 6.795200 2.494415 3.062738 0.000000 25 H 3.557897 8.176562 8.732025 10.210099 0.000000 26 H 8.627288 4.178694 3.687153 2.320926 11.825730 27 H 8.183699 3.729067 2.622132 2.915902 11.165335 28 H 7.893511 3.472184 4.093819 3.459778 11.179224 26 27 28 26 H 0.000000 27 H 1.617902 0.000000 28 H 4.502909 4.432426 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131356 -0.475375 -0.366982 2 8 0 -0.241791 -1.275472 0.258744 3 6 0 -2.457375 -0.469820 0.367600 4 8 0 -0.886577 0.163506 -1.369639 5 6 0 1.087577 -1.344253 -0.308979 6 6 0 -3.592911 0.061252 -0.503782 7 6 0 1.955489 -0.195509 0.198329 8 6 0 -4.823271 0.404481 0.304942 9 6 0 3.410509 -0.320901 -0.304491 10 8 0 -5.903352 0.593498 -0.492037 11 8 0 -4.874170 0.524969 1.509774 12 6 0 4.206236 0.910867 0.137300 13 7 0 4.007137 -1.571703 0.152629 14 8 0 3.838363 2.027123 -0.534131 15 8 0 5.058060 0.910442 0.999019 16 1 0 -2.667091 -1.476542 0.742274 17 1 0 -2.349984 0.160446 1.259079 18 1 0 1.009324 -1.321612 -1.399468 19 1 0 1.486502 -2.305737 0.012192 20 1 0 -3.870222 -0.649369 -1.289649 21 1 0 -3.266900 0.967031 -1.029856 22 1 0 1.535329 0.757272 -0.137012 23 1 0 1.950402 -0.197906 1.296449 24 1 0 3.394376 -0.322898 -1.401639 25 1 0 -6.637320 0.838393 0.102555 26 1 0 4.903004 -1.710390 -0.312785 27 1 0 4.236640 -1.472623 1.142217 28 1 0 4.372332 2.758866 -0.170218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5303708 0.1665312 0.1611680 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.6879606213 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810354880 A.U. after 11 cycles Convg = 0.8514D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000150303 RMS 0.000040574 Step number 86 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 8.84D-02 DXMaxT set to 4.18D-01 Eigenvalues --- 0.00003 0.00061 0.00107 0.00121 0.00168 Eigenvalues --- 0.00278 0.00335 0.00441 0.02470 0.02836 Eigenvalues --- 0.03739 0.03828 0.04005 0.04191 0.04449 Eigenvalues --- 0.04558 0.04764 0.05022 0.05078 0.05165 Eigenvalues --- 0.05284 0.05431 0.05557 0.05674 0.06037 Eigenvalues --- 0.06374 0.08108 0.09242 0.09710 0.11523 Eigenvalues --- 0.12014 0.12872 0.13694 0.14123 0.16000 Eigenvalues --- 0.16340 0.16887 0.16980 0.17644 0.18973 Eigenvalues --- 0.20281 0.21184 0.21982 0.22405 0.23166 Eigenvalues --- 0.23545 0.24831 0.26237 0.27092 0.27592 Eigenvalues --- 0.28449 0.28719 0.29768 0.32164 0.33213 Eigenvalues --- 0.34062 0.34316 0.34395 0.34463 0.34527 Eigenvalues --- 0.34549 0.34858 0.34984 0.35332 0.36590 Eigenvalues --- 0.38328 0.38939 0.43481 0.44380 0.44944 Eigenvalues --- 0.52618 0.60633 0.75565 0.77169 0.88449 Eigenvalues --- 0.94276 0.94810 1.001601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.33012 -0.31625 -0.07954 0.08637 -0.09850 DIIS coeff's: -0.21481 0.41289 0.88927 -1.43996 -0.04807 DIIS coeff's: 0.90859 -0.47489 0.04479 Cosine: 0.903 > 0.500 Length: 1.135 GDIIS step was calculated using 13 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01243004 RMS(Int)= 0.00008054 Iteration 2 RMS(Cart)= 0.00009707 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55149 0.00012 0.00023 0.00023 0.00046 2.55195 R2 2.86465 0.00003 -0.00000 -0.00008 -0.00009 2.86456 R3 2.29382 -0.00001 -0.00001 -0.00006 -0.00008 2.29375 R4 2.73473 0.00011 0.00028 -0.00015 0.00013 2.73486 R5 2.88503 -0.00001 -0.00031 0.00003 -0.00028 2.88475 R6 2.06824 -0.00001 0.00009 0.00008 0.00017 2.06841 R7 2.07311 0.00005 0.00011 -0.00008 0.00003 2.07314 R8 2.88470 0.00001 0.00000 0.00007 0.00008 2.88477 R9 2.06647 -0.00005 -0.00001 -0.00009 -0.00009 2.06637 R10 2.05862 -0.00001 -0.00011 0.00010 -0.00001 2.05862 R11 2.85694 -0.00003 -0.00009 -0.00005 -0.00014 2.85680 R12 2.06963 -0.00001 -0.00008 0.00007 -0.00002 2.06962 R13 2.07308 -0.00002 -0.00009 -0.00001 -0.00010 2.07299 R14 2.91878 0.00004 -0.00015 0.00024 0.00009 2.91887 R15 2.06731 -0.00003 -0.00018 0.00002 -0.00016 2.06715 R16 2.07517 0.00003 0.00012 -0.00003 0.00009 2.07526 R17 2.56159 0.00015 0.00027 0.00004 0.00031 2.56190 R18 2.29018 0.00008 0.00008 0.00000 0.00008 2.29026 R19 2.89419 -0.00005 -0.00023 0.00004 -0.00019 2.89400 R20 2.75759 0.00009 0.00043 -0.00017 0.00026 2.75785 R21 2.07354 0.00001 0.00012 -0.00006 0.00006 2.07360 R22 1.84403 0.00006 0.00008 0.00003 0.00012 1.84415 R23 2.55789 -0.00000 0.00024 -0.00024 0.00000 2.55790 R24 2.28974 0.00009 0.00007 0.00004 0.00011 2.28986 R25 1.92569 0.00000 0.00002 0.00001 0.00003 1.92572 R26 1.92879 0.00001 0.00006 -0.00004 0.00001 1.92881 R27 1.84479 0.00006 0.00008 0.00003 0.00011 1.84490 A1 1.93255 -0.00002 -0.00045 -0.00004 -0.00049 1.93206 A2 2.16741 -0.00008 -0.00029 -0.00004 -0.00033 2.16708 A3 2.18309 0.00010 0.00074 0.00009 0.00083 2.18392 A4 2.03933 0.00003 -0.00034 0.00019 -0.00016 2.03917 A5 1.95553 0.00007 0.00073 -0.00014 0.00059 1.95612 A6 1.90724 -0.00003 -0.00067 -0.00027 -0.00095 1.90629 A7 1.88626 -0.00003 0.00024 0.00043 0.00067 1.88693 A8 1.95287 -0.00002 -0.00022 -0.00031 -0.00054 1.95233 A9 1.91429 -0.00000 0.00087 0.00038 0.00124 1.91553 A10 1.84318 0.00000 -0.00102 -0.00005 -0.00107 1.84211 A11 1.93493 -0.00015 -0.00009 -0.00009 -0.00018 1.93476 A12 1.90127 0.00008 0.00059 -0.00012 0.00047 1.90174 A13 1.83659 0.00009 -0.00009 0.00042 0.00033 1.83692 A14 1.93533 0.00002 -0.00016 0.00007 -0.00009 1.93524 A15 1.93692 0.00001 0.00012 -0.00004 0.00007 1.93699 A16 1.91610 -0.00004 -0.00036 -0.00022 -0.00058 1.91552 A17 1.95948 -0.00004 -0.00014 -0.00009 -0.00024 1.95924 A18 1.95215 0.00001 -0.00030 -0.00002 -0.00032 1.95183 A19 1.91759 0.00003 0.00065 0.00042 0.00107 1.91866 A20 1.90190 0.00001 0.00002 -0.00005 -0.00003 1.90187 A21 1.88696 -0.00000 0.00022 -0.00001 0.00020 1.88716 A22 1.84095 -0.00002 -0.00044 -0.00026 -0.00070 1.84025 A23 1.94585 0.00007 0.00004 0.00021 0.00025 1.94610 A24 1.91258 -0.00003 -0.00028 0.00002 -0.00025 1.91233 A25 1.90503 -0.00001 0.00050 -0.00026 0.00024 1.90527 A26 1.90998 -0.00004 -0.00038 -0.00006 -0.00045 1.90953 A27 1.90681 -0.00001 0.00013 0.00004 0.00018 1.90699 A28 1.88247 0.00001 -0.00002 0.00005 0.00003 1.88250 A29 1.94507 0.00005 0.00019 -0.00005 0.00014 1.94521 A30 2.20007 -0.00007 -0.00011 -0.00011 -0.00022 2.19985 A31 2.13789 0.00002 -0.00007 0.00016 0.00009 2.13798 A32 1.90736 0.00003 0.00073 -0.00014 0.00059 1.90795 A33 1.93132 0.00001 -0.00024 0.00015 -0.00008 1.93124 A34 1.88789 -0.00003 0.00000 -0.00029 -0.00029 1.88760 A35 1.96773 -0.00006 -0.00032 0.00007 -0.00025 1.96748 A36 1.87290 0.00003 0.00004 0.00016 0.00019 1.87310 A37 1.89407 0.00002 -0.00021 0.00003 -0.00018 1.89389 A38 1.85049 0.00003 0.00021 -0.00024 -0.00002 1.85046 A39 1.95947 0.00002 0.00035 -0.00012 0.00023 1.95970 A40 2.17745 0.00001 -0.00006 0.00008 0.00002 2.17748 A41 2.14614 -0.00003 -0.00030 0.00004 -0.00026 2.14589 A42 1.91031 -0.00002 -0.00030 0.00004 -0.00027 1.91004 A43 1.88856 0.00013 0.00070 -0.00011 0.00059 1.88915 A44 1.83211 -0.00005 -0.00019 -0.00022 -0.00042 1.83169 A45 1.85936 0.00001 -0.00011 0.00001 -0.00010 1.85926 D1 -3.10744 -0.00003 -0.00084 -0.00113 -0.00197 -3.10941 D2 0.01673 -0.00002 -0.00050 -0.00061 -0.00111 0.01562 D3 -2.84031 -0.00000 -0.01274 -0.00348 -0.01622 -2.85653 D4 -0.66574 0.00000 -0.01301 -0.00418 -0.01720 -0.68294 D5 1.33183 -0.00003 -0.01444 -0.00415 -0.01859 1.31325 D6 0.31889 -0.00001 -0.01308 -0.00400 -0.01708 0.30182 D7 2.49346 -0.00001 -0.01335 -0.00470 -0.01805 2.47541 D8 -1.79215 -0.00004 -0.01477 -0.00467 -0.01944 -1.81159 D9 1.47692 -0.00002 -0.00315 0.00032 -0.00283 1.47409 D10 -0.65732 -0.00001 -0.00329 0.00038 -0.00291 -0.66024 D11 -2.71092 -0.00004 -0.00311 0.00047 -0.00264 -2.71356 D12 -2.88510 -0.00000 -0.00192 -0.00286 -0.00478 -2.88988 D13 1.25366 0.00000 -0.00162 -0.00271 -0.00433 1.24933 D14 -0.78464 -0.00000 -0.00130 -0.00265 -0.00395 -0.78858 D15 1.24905 -0.00000 -0.00141 -0.00216 -0.00358 1.24548 D16 -0.89537 -0.00000 -0.00111 -0.00201 -0.00313 -0.89850 D17 -2.93367 -0.00001 -0.00079 -0.00195 -0.00274 -2.93641 D18 -0.79034 0.00001 -0.00057 -0.00215 -0.00272 -0.79306 D19 -2.93477 0.00001 -0.00027 -0.00200 -0.00227 -2.93703 D20 1.31013 0.00000 0.00005 -0.00194 -0.00189 1.30824 D21 3.05837 0.00002 0.00429 -0.00102 0.00327 3.06164 D22 -1.10766 0.00000 0.00365 -0.00095 0.00270 -1.10496 D23 0.95025 -0.00001 0.00376 -0.00103 0.00273 0.95298 D24 -1.11054 0.00004 0.00487 -0.00119 0.00368 -1.10686 D25 1.00661 0.00001 0.00423 -0.00112 0.00311 1.00972 D26 3.06453 0.00001 0.00435 -0.00120 0.00314 3.06767 D27 1.02394 0.00000 0.00438 -0.00146 0.00293 1.02687 D28 3.14110 -0.00002 0.00374 -0.00138 0.00236 -3.13973 D29 -1.08417 -0.00002 0.00385 -0.00147 0.00239 -1.08178 D30 -2.90914 0.00000 -0.00455 -0.00041 -0.00496 -2.91410 D31 0.25131 0.00000 -0.00479 -0.00058 -0.00538 0.24593 D32 -0.73664 0.00000 -0.00502 -0.00054 -0.00556 -0.74219 D33 2.42381 -0.00000 -0.00527 -0.00071 -0.00597 2.41784 D34 1.25593 -0.00001 -0.00541 -0.00087 -0.00629 1.24965 D35 -1.86681 -0.00001 -0.00566 -0.00104 -0.00670 -1.87351 D36 3.06229 0.00001 0.00007 -0.00064 -0.00057 3.06172 D37 -1.04407 -0.00004 0.00002 -0.00054 -0.00052 -1.04459 D38 1.02856 -0.00002 -0.00037 -0.00059 -0.00096 1.02760 D39 0.94362 0.00002 0.00065 -0.00076 -0.00011 0.94351 D40 3.12045 -0.00003 0.00060 -0.00067 -0.00007 3.12038 D41 -1.09011 -0.00001 0.00021 -0.00071 -0.00050 -1.09061 D42 -1.11383 0.00004 0.00081 -0.00081 0.00001 -1.11382 D43 1.06300 -0.00002 0.00077 -0.00071 0.00005 1.06305 D44 3.13563 0.00000 0.00038 -0.00076 -0.00039 3.13524 D45 -3.10865 -0.00002 -0.00089 -0.00032 -0.00121 -3.10985 D46 0.01488 -0.00001 -0.00065 -0.00016 -0.00081 0.01407 D47 -1.23645 0.00002 0.00536 0.00024 0.00560 -1.23085 D48 1.88883 -0.00000 0.00604 -0.00039 0.00565 1.89448 D49 2.89130 0.00002 0.00534 0.00010 0.00544 2.89674 D50 -0.26660 0.00000 0.00602 -0.00053 0.00549 -0.26111 D51 0.80677 0.00001 0.00576 -0.00008 0.00568 0.81245 D52 -2.35113 -0.00001 0.00644 -0.00071 0.00573 -2.34540 D53 2.97738 -0.00001 0.00016 0.00083 0.00099 2.97837 D54 -1.31847 -0.00001 0.00015 0.00053 0.00068 -1.31780 D55 -1.16372 -0.00001 0.00070 0.00082 0.00152 -1.16220 D56 0.82361 -0.00001 0.00069 0.00051 0.00121 0.82482 D57 0.90851 0.00000 0.00042 0.00107 0.00150 0.91000 D58 2.89584 0.00000 0.00041 0.00077 0.00118 2.89702 D59 3.11083 -0.00004 0.00017 -0.00107 -0.00089 3.10994 D60 -0.01479 -0.00002 -0.00049 -0.00045 -0.00094 -0.01574 Item Value Threshold Converged? Maximum Force 0.000150 0.002500 YES RMS Force 0.000041 0.001667 YES Maximum Displacement 0.048176 0.010000 NO RMS Displacement 0.012425 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350432 0.000000 3 C 1.515859 2.359786 0.000000 4 O 1.213799 2.266709 2.426651 0.000000 5 C 2.383837 1.447223 3.713237 2.700750 0.000000 6 C 2.523418 3.689981 1.526543 2.842231 4.892828 7 C 3.149058 2.449024 4.424289 3.261996 1.526555 8 C 3.854931 4.879773 2.522668 4.287166 6.194883 9 C 4.542884 3.817085 5.907381 4.448492 2.538650 10 O 4.892394 6.011834 3.707783 5.110299 7.259162 11 O 4.305557 5.120653 2.850889 4.938107 6.504740 12 C 5.535131 4.958220 6.808382 5.357072 3.874816 13 N 5.279844 4.262454 6.562622 5.407974 2.965185 14 O 5.559071 5.304809 6.825777 5.136647 4.355379 15 O 6.489213 5.784526 7.671253 6.439060 4.751967 16 H 2.142059 2.485479 1.094553 3.208718 3.903784 17 H 2.129643 2.731433 1.097057 3.016008 4.061438 18 H 2.524183 2.078116 3.983665 2.410536 1.093477 19 H 3.217521 2.027425 4.364821 3.693662 1.089373 20 H 2.893476 4.000622 2.184777 3.083147 5.105439 21 H 2.663953 3.982267 2.162263 2.540889 4.985288 22 H 2.943054 2.727300 4.205130 2.775661 2.155353 23 H 3.513029 2.655288 4.514581 3.907539 2.153376 24 H 4.641481 4.108204 6.112379 4.302340 2.748905 25 H 5.680673 6.738685 4.388006 5.975728 8.039123 26 H 6.159527 5.196607 7.496179 6.173159 3.833876 27 H 5.665143 4.571220 6.815220 5.933287 3.470157 28 H 6.379675 6.140790 7.567555 5.975604 5.256561 6 7 8 9 10 6 C 0.000000 7 C 5.593448 0.000000 8 C 1.511755 6.802293 0.000000 9 C 7.011500 1.544597 8.284237 0.000000 10 O 2.371162 7.922375 1.355698 9.354129 0.000000 11 O 2.431102 6.990653 1.211954 8.522169 2.252162 12 C 7.861859 2.509198 9.038730 1.531439 10.121597 13 N 7.801310 2.470963 9.049511 1.459393 10.164768 14 O 7.668756 3.001208 8.838266 2.397811 9.824043 15 O 8.815909 3.392564 9.916143 2.435087 11.058305 16 H 2.184642 4.834186 2.892120 6.279875 4.035473 17 H 2.160044 4.445967 2.663942 5.985901 3.986434 18 H 4.892897 2.171635 6.320239 2.820945 7.235552 19 H 5.632715 2.169797 6.874723 2.784098 7.960471 20 H 1.095195 6.025019 2.135704 7.348875 2.514954 21 H 1.096977 5.480643 2.126180 6.830847 2.713967 22 H 5.177675 1.093888 6.376916 2.169166 7.436713 23 H 5.829671 1.098181 6.868657 2.170473 8.087841 24 H 7.049239 2.155429 8.420114 1.097301 9.380006 25 H 3.200182 8.650160 1.876339 10.117307 0.975881 26 H 8.680791 3.353254 9.972100 2.039137 11.050601 27 H 8.146172 2.779676 9.289124 2.025860 10.475931 28 H 8.396965 3.832988 9.489524 3.229285 10.481297 11 12 13 14 15 11 O 0.000000 12 C 9.192255 0.000000 13 N 9.224061 2.490413 0.000000 14 O 9.070706 1.353581 3.668307 0.000000 15 O 9.957651 1.211740 2.824256 2.254933 0.000000 16 H 3.070536 7.308979 6.709277 7.498669 8.104200 17 H 2.565029 6.693821 6.676482 6.705411 7.454169 18 H 6.819207 4.190210 3.383055 4.467233 5.208124 19 H 7.115920 4.215639 2.631303 4.960120 4.909316 20 H 3.196074 8.337316 8.064487 8.172292 9.341859 21 H 3.039959 7.548132 7.791771 7.176676 8.554996 22 H 6.622117 2.689516 3.408313 2.656112 3.707324 23 H 6.864754 2.768779 2.725270 3.441273 3.317367 24 H 8.805950 2.133067 2.085857 2.546540 3.169304 25 H 2.277808 10.833754 10.913501 10.543060 11.723719 26 H 10.192191 2.748284 1.019045 3.894039 2.930808 27 H 9.332505 2.587638 1.020680 3.901308 2.525973 28 H 9.657211 1.880732 4.358243 0.976277 2.291867 16 17 18 19 20 16 H 0.000000 17 H 1.745050 0.000000 18 H 4.255186 4.531986 0.000000 19 H 4.301451 4.718529 1.785365 0.000000 20 H 2.502233 3.076741 4.930123 5.767057 0.000000 21 H 3.077954 2.595262 4.874339 5.870372 1.744264 22 H 4.843514 4.172263 2.489205 3.066883 5.689653 23 H 4.836106 4.311948 3.068788 2.510902 6.383762 24 H 6.532190 6.347023 2.583360 3.095235 7.264043 25 H 4.639066 4.493692 8.091134 8.715094 3.437660 26 H 7.654091 7.649291 4.059322 3.486181 8.893514 27 H 6.927404 6.781950 4.109029 3.088840 8.507943 28 H 8.268144 7.346283 5.427915 5.831970 8.965500 21 22 23 24 25 21 H 0.000000 22 H 4.874162 0.000000 23 H 5.818724 1.771841 0.000000 24 H 6.789228 2.493993 3.062780 0.000000 25 H 3.556536 8.166982 8.726802 10.204463 0.000000 26 H 8.624986 4.178373 3.687202 2.321201 11.825212 27 H 8.178197 3.729154 2.622414 2.916334 11.164064 28 H 7.866401 3.469687 4.090987 3.461774 11.158319 26 27 28 26 H 0.000000 27 H 1.617661 0.000000 28 H 4.503745 4.432664 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130291 -0.478318 -0.372959 2 8 0 -0.241757 -1.283024 0.248831 3 6 0 -2.458515 -0.481304 0.357547 4 8 0 -0.882731 0.168882 -1.369530 5 6 0 1.088915 -1.347007 -0.316563 6 6 0 -3.588380 0.076918 -0.503920 7 6 0 1.953916 -0.199421 0.198402 8 6 0 -4.820793 0.402508 0.308824 9 6 0 3.409231 -0.317074 -0.305578 10 8 0 -5.895784 0.622831 -0.487272 11 8 0 -4.877074 0.485489 1.516623 12 6 0 4.201945 0.913874 0.143506 13 7 0 4.009778 -1.569115 0.143386 14 8 0 3.826214 2.034841 -0.515613 15 8 0 5.058184 0.909174 1.000912 16 1 0 -2.675393 -1.495694 0.706867 17 1 0 -2.349940 0.125282 1.265181 18 1 0 1.013335 -1.319140 -1.407069 19 1 0 1.488848 -2.309509 0.000263 20 1 0 -3.864801 -0.611782 -1.309362 21 1 0 -3.257820 0.994937 -1.005247 22 1 0 1.531217 0.754280 -0.130797 23 1 0 1.948925 -0.208878 1.296531 24 1 0 3.392471 -0.312442 -1.402741 25 1 0 -6.631587 0.852625 0.111170 26 1 0 4.906372 -1.701402 -0.322524 27 1 0 4.238822 -1.476523 1.133716 28 1 0 4.358528 2.765446 -0.146864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5258857 0.1667376 0.1613046 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.7828615719 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810358264 A.U. after 11 cycles Convg = 0.3296D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000036311 RMS 0.000008656 Step number 87 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.80D+00 RLast= 5.03D-02 DXMaxT set to 4.18D-01 Eigenvalues --- 0.00004 0.00049 0.00091 0.00110 0.00189 Eigenvalues --- 0.00268 0.00344 0.00454 0.02433 0.02884 Eigenvalues --- 0.03696 0.03828 0.04008 0.04198 0.04451 Eigenvalues --- 0.04564 0.04774 0.05023 0.05077 0.05139 Eigenvalues --- 0.05268 0.05426 0.05585 0.05647 0.06033 Eigenvalues --- 0.06400 0.08127 0.09228 0.09715 0.11501 Eigenvalues --- 0.12022 0.12925 0.13732 0.14146 0.15901 Eigenvalues --- 0.16338 0.16818 0.16929 0.17600 0.18982 Eigenvalues --- 0.20521 0.21027 0.21833 0.22187 0.23156 Eigenvalues --- 0.23571 0.24529 0.25973 0.27129 0.27215 Eigenvalues --- 0.28437 0.28641 0.29606 0.32351 0.32788 Eigenvalues --- 0.34029 0.34331 0.34404 0.34421 0.34496 Eigenvalues --- 0.34543 0.34690 0.34956 0.35354 0.36608 Eigenvalues --- 0.38310 0.39059 0.43305 0.44364 0.44862 Eigenvalues --- 0.52703 0.61883 0.75456 0.77119 0.88442 Eigenvalues --- 0.94277 0.94823 1.001161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.14564 -0.12543 0.00653 0.03803 -0.00828 DIIS coeff's: -0.01424 0.03752 -0.29225 0.93369 -1.13681 DIIS coeff's: 0.67490 -0.25930 Cosine: 0.928 > 0.500 Length: 1.190 GDIIS step was calculated using 12 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00676834 RMS(Int)= 0.00002277 Iteration 2 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55195 0.00001 0.00001 0.00006 0.00008 2.55202 R2 2.86456 0.00000 -0.00003 0.00001 -0.00003 2.86453 R3 2.29375 0.00001 -0.00000 -0.00001 -0.00001 2.29374 R4 2.73486 0.00002 -0.00001 -0.00008 -0.00009 2.73476 R5 2.88475 -0.00000 -0.00009 -0.00002 -0.00011 2.88464 R6 2.06841 -0.00000 0.00005 0.00004 0.00009 2.06850 R7 2.07314 0.00001 0.00002 -0.00005 -0.00003 2.07311 R8 2.88477 -0.00001 0.00003 -0.00006 -0.00003 2.88474 R9 2.06637 -0.00000 0.00002 -0.00001 0.00001 2.06639 R10 2.05862 -0.00000 -0.00001 0.00002 0.00001 2.05863 R11 2.85680 0.00001 0.00003 -0.00002 0.00001 2.85682 R12 2.06962 0.00002 -0.00000 0.00005 0.00004 2.06966 R13 2.07299 -0.00000 -0.00002 -0.00001 -0.00003 2.07295 R14 2.91887 -0.00001 -0.00000 0.00002 0.00002 2.91888 R15 2.06715 -0.00000 0.00001 0.00000 0.00001 2.06716 R16 2.07526 0.00000 0.00002 -0.00003 -0.00001 2.07525 R17 2.56190 0.00001 0.00004 0.00000 0.00004 2.56194 R18 2.29026 -0.00001 0.00002 -0.00001 0.00000 2.29026 R19 2.89400 0.00000 -0.00006 -0.00002 -0.00008 2.89392 R20 2.75785 0.00001 0.00009 0.00004 0.00013 2.75798 R21 2.07360 0.00001 -0.00005 0.00001 -0.00004 2.07356 R22 1.84415 -0.00001 0.00004 -0.00005 -0.00000 1.84415 R23 2.55790 0.00000 0.00007 -0.00007 0.00000 2.55790 R24 2.28986 0.00001 -0.00002 0.00003 0.00001 2.28987 R25 1.92572 -0.00000 0.00001 -0.00001 -0.00000 1.92572 R26 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92880 R27 1.84490 -0.00000 0.00003 -0.00002 0.00001 1.84491 A1 1.93206 -0.00001 -0.00017 -0.00007 -0.00024 1.93182 A2 2.16708 0.00002 -0.00003 0.00005 0.00002 2.16709 A3 2.18392 -0.00001 0.00020 0.00003 0.00023 2.18415 A4 2.03917 0.00003 -0.00009 0.00013 0.00004 2.03921 A5 1.95612 0.00001 0.00027 -0.00005 0.00021 1.95633 A6 1.90629 0.00000 -0.00029 -0.00003 -0.00032 1.90597 A7 1.88693 -0.00001 0.00008 0.00012 0.00020 1.88712 A8 1.95233 -0.00000 -0.00005 -0.00013 -0.00018 1.95214 A9 1.91553 -0.00000 0.00033 0.00009 0.00042 1.91595 A10 1.84211 0.00000 -0.00037 0.00002 -0.00035 1.84176 A11 1.93476 -0.00004 0.00004 -0.00003 0.00000 1.93476 A12 1.90174 0.00002 0.00001 0.00014 0.00014 1.90188 A13 1.83692 0.00001 0.00002 -0.00002 0.00000 1.83693 A14 1.93524 0.00001 -0.00003 0.00010 0.00008 1.93532 A15 1.93699 0.00000 -0.00006 -0.00014 -0.00020 1.93679 A16 1.91552 -0.00001 0.00003 -0.00005 -0.00002 1.91550 A17 1.95924 0.00001 -0.00000 -0.00001 -0.00001 1.95923 A18 1.95183 0.00002 -0.00004 0.00012 0.00007 1.95190 A19 1.91866 -0.00001 0.00021 0.00006 0.00027 1.91893 A20 1.90187 -0.00002 -0.00008 -0.00005 -0.00012 1.90174 A21 1.88716 0.00000 0.00009 0.00000 0.00009 1.88725 A22 1.84025 -0.00000 -0.00018 -0.00013 -0.00031 1.83994 A23 1.94610 0.00002 -0.00000 0.00004 0.00004 1.94614 A24 1.91233 -0.00001 0.00004 -0.00012 -0.00008 1.91225 A25 1.90527 -0.00001 -0.00001 -0.00005 -0.00006 1.90522 A26 1.90953 -0.00000 -0.00003 0.00014 0.00011 1.90965 A27 1.90699 -0.00000 -0.00006 -0.00005 -0.00011 1.90688 A28 1.88250 0.00001 0.00007 0.00003 0.00010 1.88260 A29 1.94521 0.00000 0.00006 -0.00006 0.00000 1.94521 A30 2.19985 0.00001 -0.00001 0.00008 0.00006 2.19991 A31 2.13798 -0.00001 -0.00004 -0.00002 -0.00006 2.13792 A32 1.90795 0.00000 -0.00033 0.00003 -0.00030 1.90765 A33 1.93124 0.00001 -0.00018 0.00016 -0.00002 1.93122 A34 1.88760 -0.00001 0.00017 -0.00009 0.00008 1.88769 A35 1.96748 -0.00001 0.00002 -0.00015 -0.00013 1.96735 A36 1.87310 0.00001 0.00026 0.00000 0.00027 1.87336 A37 1.89389 0.00000 0.00009 0.00003 0.00012 1.89401 A38 1.85046 0.00002 0.00009 -0.00006 0.00004 1.85050 A39 1.95970 -0.00002 -0.00012 0.00006 -0.00005 1.95965 A40 2.17748 0.00001 0.00009 -0.00009 0.00000 2.17748 A41 2.14589 0.00001 0.00002 0.00003 0.00004 2.14593 A42 1.91004 0.00000 0.00005 0.00005 0.00010 1.91014 A43 1.88915 0.00002 -0.00001 -0.00002 -0.00003 1.88912 A44 1.83169 -0.00001 0.00002 0.00004 0.00006 1.83175 A45 1.85926 0.00001 0.00009 -0.00002 0.00007 1.85933 D1 -3.10941 -0.00000 -0.00011 -0.00049 -0.00059 -3.11000 D2 0.01562 -0.00000 -0.00012 -0.00002 -0.00014 0.01548 D3 -2.85653 -0.00001 -0.00692 -0.00185 -0.00877 -2.86530 D4 -0.68294 -0.00000 -0.00700 -0.00208 -0.00909 -0.69203 D5 1.31325 -0.00000 -0.00755 -0.00201 -0.00956 1.30369 D6 0.30182 -0.00001 -0.00690 -0.00232 -0.00922 0.29260 D7 2.47541 -0.00001 -0.00699 -0.00255 -0.00954 2.46587 D8 -1.81159 -0.00001 -0.00754 -0.00248 -0.01001 -1.82160 D9 1.47409 -0.00001 -0.00122 0.00020 -0.00102 1.47307 D10 -0.66024 -0.00001 -0.00121 0.00000 -0.00121 -0.66145 D11 -2.71356 -0.00001 -0.00126 0.00001 -0.00126 -2.71482 D12 -2.88988 0.00001 -0.00021 -0.00157 -0.00178 -2.89166 D13 1.24933 0.00001 -0.00007 -0.00159 -0.00166 1.24767 D14 -0.78858 0.00001 0.00005 -0.00154 -0.00149 -0.79007 D15 1.24548 -0.00000 0.00001 -0.00139 -0.00138 1.24410 D16 -0.89850 0.00000 0.00015 -0.00141 -0.00126 -0.89976 D17 -2.93641 -0.00000 0.00026 -0.00135 -0.00109 -2.93750 D18 -0.79306 -0.00001 0.00029 -0.00139 -0.00110 -0.79416 D19 -2.93703 -0.00000 0.00043 -0.00141 -0.00099 -2.93802 D20 1.30824 -0.00000 0.00054 -0.00136 -0.00082 1.30743 D21 3.06164 -0.00000 -0.00057 -0.00086 -0.00143 3.06020 D22 -1.10496 -0.00000 -0.00058 -0.00074 -0.00132 -1.10629 D23 0.95298 -0.00001 -0.00049 -0.00079 -0.00128 0.95170 D24 -1.10686 0.00000 -0.00056 -0.00064 -0.00120 -1.10806 D25 1.00972 0.00000 -0.00057 -0.00052 -0.00109 1.00864 D26 3.06767 -0.00000 -0.00047 -0.00057 -0.00105 3.06663 D27 1.02687 0.00000 -0.00058 -0.00073 -0.00131 1.02556 D28 -3.13973 0.00000 -0.00060 -0.00061 -0.00120 -3.14093 D29 -1.08178 -0.00000 -0.00050 -0.00066 -0.00116 -1.08294 D30 -2.91410 -0.00001 -0.00166 -0.00015 -0.00181 -2.91590 D31 0.24593 -0.00001 -0.00187 -0.00002 -0.00188 0.24405 D32 -0.74219 0.00001 -0.00178 -0.00004 -0.00181 -0.74401 D33 2.41784 0.00001 -0.00198 0.00009 -0.00189 2.41595 D34 1.24965 -0.00000 -0.00198 -0.00022 -0.00220 1.24745 D35 -1.87351 -0.00000 -0.00218 -0.00009 -0.00227 -1.87578 D36 3.06172 0.00000 -0.00034 -0.00013 -0.00048 3.06124 D37 -1.04459 -0.00001 -0.00068 -0.00019 -0.00086 -1.04546 D38 1.02760 -0.00000 -0.00057 -0.00010 -0.00068 1.02692 D39 0.94351 0.00000 -0.00037 -0.00011 -0.00047 0.94303 D40 3.12038 -0.00000 -0.00070 -0.00016 -0.00086 3.11952 D41 -1.09061 0.00000 -0.00060 -0.00008 -0.00068 -1.09129 D42 -1.11382 0.00000 -0.00040 -0.00020 -0.00059 -1.11441 D43 1.06305 -0.00001 -0.00073 -0.00025 -0.00098 1.06207 D44 3.13524 -0.00000 -0.00063 -0.00017 -0.00080 3.13445 D45 -3.10985 -0.00000 -0.00033 -0.00002 -0.00035 -3.11021 D46 0.01407 -0.00000 -0.00014 -0.00015 -0.00028 0.01378 D47 -1.23085 0.00000 -0.00305 -0.00091 -0.00396 -1.23481 D48 1.89448 0.00000 -0.00347 -0.00088 -0.00434 1.89014 D49 2.89674 -0.00000 -0.00259 -0.00104 -0.00363 2.89311 D50 -0.26111 -0.00001 -0.00300 -0.00101 -0.00401 -0.26512 D51 0.81245 -0.00000 -0.00288 -0.00099 -0.00387 0.80858 D52 -2.34540 -0.00000 -0.00329 -0.00096 -0.00425 -2.34966 D53 2.97837 -0.00000 -0.00255 0.00004 -0.00251 2.97586 D54 -1.31780 -0.00000 -0.00251 0.00010 -0.00241 -1.32021 D55 -1.16220 -0.00000 -0.00310 0.00010 -0.00301 -1.16520 D56 0.82482 -0.00000 -0.00306 0.00015 -0.00290 0.82192 D57 0.91000 -0.00000 -0.00271 0.00003 -0.00268 0.90733 D58 2.89702 -0.00000 -0.00266 0.00009 -0.00257 2.89445 D59 3.10994 -0.00000 -0.00081 0.00022 -0.00059 3.10935 D60 -0.01574 0.00000 -0.00040 0.00019 -0.00021 -0.01595 Item Value Threshold Converged? Maximum Force 0.000036 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.024756 0.010000 NO RMS Displacement 0.006769 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350472 0.000000 3 C 1.515844 2.359610 0.000000 4 O 1.213794 2.266751 2.426777 0.000000 5 C 2.383859 1.447175 3.713091 2.700828 0.000000 6 C 2.523540 3.691123 1.526485 2.841372 4.893787 7 C 3.148515 2.448973 4.424099 3.260995 1.526540 8 C 3.855222 4.879720 2.522615 4.287949 6.194991 9 C 4.543000 3.817004 5.907508 4.448779 2.538681 10 O 4.892560 6.013066 3.707942 5.109496 7.260243 11 O 4.306091 5.118845 2.850695 4.940927 6.503591 12 C 5.534461 4.957878 6.808053 5.356070 3.874593 13 N 5.280016 4.262166 6.562184 5.408872 2.965733 14 O 5.561169 5.307130 6.829229 5.137484 4.356399 15 O 6.486055 5.781923 7.667733 6.436085 4.750610 16 H 2.141847 2.487952 1.094601 3.206735 3.905304 17 H 2.129765 2.726921 1.097041 3.019585 4.058263 18 H 2.524711 2.078182 3.983837 2.411503 1.093484 19 H 3.217754 2.027389 4.364642 3.694101 1.089379 20 H 2.892925 4.004267 2.184796 3.077991 5.108162 21 H 2.664963 3.982738 2.162397 2.543015 4.986089 22 H 2.942773 2.727794 4.205774 2.774136 2.155285 23 H 3.511413 2.654644 4.513256 3.905437 2.153317 24 H 4.642515 4.108394 6.113425 4.303977 2.748701 25 H 5.680940 6.739209 4.388108 5.975888 8.039677 26 H 6.159164 5.195565 7.495300 6.173628 3.833317 27 H 5.666381 4.572755 6.816015 5.934601 3.472544 28 H 6.380537 6.142210 7.569747 5.975121 5.257060 6 7 8 9 10 6 C 0.000000 7 C 5.590831 0.000000 8 C 1.511763 6.800075 0.000000 9 C 7.010114 1.544606 8.282965 0.000000 10 O 2.371187 7.919072 1.355719 9.352044 0.000000 11 O 2.431148 6.989727 1.211955 8.521738 2.252142 12 C 7.857593 2.508906 9.035351 1.531396 10.115694 13 N 7.801276 2.471010 9.048228 1.459462 10.164406 14 O 7.666646 3.003086 8.838722 2.397733 9.820144 15 O 8.808323 3.390508 9.908537 2.435053 11.048449 16 H 2.184498 4.837706 2.891297 6.282738 4.035627 17 H 2.160290 4.444292 2.664700 5.984493 3.986980 18 H 4.895291 2.171683 6.321977 2.821608 7.238297 19 H 5.635218 2.169647 6.875371 2.783377 7.963491 20 H 1.095218 6.023221 2.135636 7.348177 2.515500 21 H 1.096960 5.475641 2.126240 6.827923 2.713043 22 H 5.173724 1.093894 6.374792 2.169260 7.431767 23 H 5.825028 1.098174 6.863993 2.170392 8.082138 24 H 7.049798 2.155483 8.421073 1.097279 9.380278 25 H 3.200224 8.647194 1.876381 10.115403 0.975880 26 H 8.680564 3.353169 9.970821 2.039265 11.050202 27 H 8.146247 2.780874 9.287827 2.025898 10.475245 28 H 8.392564 3.834001 9.487787 3.229247 10.474457 11 12 13 14 15 11 O 0.000000 12 C 9.191690 0.000000 13 N 9.221278 2.490325 0.000000 14 O 9.076466 1.353581 3.667831 0.000000 15 O 9.952104 1.211745 2.824584 2.254966 0.000000 16 H 3.068544 7.312559 6.711911 7.505033 8.105790 17 H 2.566264 6.693208 6.671879 6.711752 7.448752 18 H 6.819814 4.190324 3.384809 4.467379 5.207899 19 H 7.113459 4.215059 2.631103 4.960374 4.908054 20 H 3.195647 8.333001 8.067298 8.167542 9.335639 21 H 3.040781 7.540728 7.790419 7.171374 8.543510 22 H 6.623626 2.689050 3.408421 2.658512 3.704848 23 H 6.861172 2.768630 2.724753 3.444329 3.314310 24 H 8.807778 2.133214 2.085987 2.545244 3.170433 25 H 2.277798 10.828655 10.912376 10.541091 11.714150 26 H 10.189583 2.749624 1.019045 3.893398 2.934767 27 H 9.329835 2.586373 1.020678 3.900548 2.523650 28 H 9.661552 1.880786 4.357960 0.976283 2.291987 16 17 18 19 20 16 H 0.000000 17 H 1.744846 0.000000 18 H 4.254288 4.530971 0.000000 19 H 4.303344 4.713156 1.785361 0.000000 20 H 2.502524 3.077032 4.932649 5.773217 0.000000 21 H 3.078066 2.595419 4.878765 5.872591 1.744063 22 H 4.847310 4.174457 2.488803 3.066742 5.684464 23 H 4.840859 4.307418 3.068761 2.511104 6.381417 24 H 6.533966 6.347753 2.583881 3.093800 7.264005 25 H 4.638766 4.494416 8.093473 8.716879 3.437953 26 H 7.655490 7.644956 4.059658 3.484480 8.895565 27 H 6.933118 6.777658 4.111971 3.091406 8.511688 28 H 8.274034 7.351515 5.427752 5.832026 8.958542 21 22 23 24 25 21 H 0.000000 22 H 4.867310 0.000000 23 H 5.810039 1.771905 0.000000 24 H 6.789987 2.494419 3.062746 0.000000 25 H 3.556029 8.163305 8.721211 10.205076 0.000000 26 H 8.624052 4.178472 3.687175 2.320534 11.824156 27 H 8.175395 3.729855 2.623387 2.916194 11.162557 28 H 7.857883 3.470743 4.093063 3.461066 11.153578 26 27 28 26 H 0.000000 27 H 1.617695 0.000000 28 H 4.504068 4.431606 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130168 -0.479689 -0.377579 2 8 0 -0.241540 -1.286453 0.241489 3 6 0 -2.459049 -0.487533 0.351667 4 8 0 -0.882267 0.172006 -1.371126 5 6 0 1.089573 -1.347194 -0.323103 6 6 0 -3.586536 0.084799 -0.503532 7 6 0 1.952988 -0.200418 0.196266 8 6 0 -4.819383 0.401755 0.311977 9 6 0 3.409305 -0.315969 -0.305329 10 8 0 -5.892324 0.637454 -0.482516 11 8 0 -4.877616 0.466470 1.520801 12 6 0 4.199898 0.914779 0.147878 13 7 0 4.010148 -1.568302 0.142643 14 8 0 3.827700 2.035816 -0.513127 15 8 0 5.051468 0.909953 1.009928 16 1 0 -2.679295 -1.505699 0.687794 17 1 0 -2.349374 0.106699 1.267288 18 1 0 1.014914 -1.316030 -1.413590 19 1 0 1.490369 -2.310215 -0.008936 20 1 0 -3.863417 -0.592210 -1.318700 21 1 0 -3.253569 1.008784 -0.992109 22 1 0 1.530226 0.753826 -0.131290 23 1 0 1.946098 -0.212740 1.294349 24 1 0 3.394595 -0.309333 -1.402489 25 1 0 -6.628577 0.860046 0.118089 26 1 0 4.906591 -1.700310 -0.323636 27 1 0 4.239454 -1.476321 1.132967 28 1 0 4.357802 2.766480 -0.141305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5221636 0.1668244 0.1613894 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.8052897800 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) 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) = -818.810359576 A.U. after 10 cycles Convg = 0.7501D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000031710 RMS 0.000005771 Step number 88 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.13D+00 RLast= 2.70D-02 DXMaxT set to 4.18D-01 Eigenvalues --- 0.00008 0.00030 0.00076 0.00130 0.00180 Eigenvalues --- 0.00255 0.00340 0.00439 0.02401 0.02872 Eigenvalues --- 0.03662 0.03816 0.04005 0.04199 0.04460 Eigenvalues --- 0.04557 0.04775 0.05020 0.05087 0.05128 Eigenvalues --- 0.05284 0.05422 0.05563 0.05645 0.06053 Eigenvalues --- 0.06382 0.08082 0.09236 0.09657 0.11519 Eigenvalues --- 0.12024 0.12889 0.13705 0.14038 0.15896 Eigenvalues --- 0.16344 0.16834 0.16950 0.17717 0.18954 Eigenvalues --- 0.20450 0.20917 0.21733 0.22020 0.23188 Eigenvalues --- 0.23535 0.24502 0.25668 0.26860 0.27223 Eigenvalues --- 0.28411 0.28717 0.29620 0.32228 0.32838 Eigenvalues --- 0.34010 0.34304 0.34328 0.34424 0.34488 Eigenvalues --- 0.34548 0.34695 0.34936 0.35372 0.36543 Eigenvalues --- 0.38210 0.38936 0.43355 0.44367 0.44819 Eigenvalues --- 0.52530 0.61807 0.75343 0.77078 0.88447 Eigenvalues --- 0.94250 0.94788 1.002751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.93886 0.25539 -0.22962 0.05970 -0.03217 DIIS coeff's: -0.02483 0.13877 0.03650 -0.31483 0.42314 DIIS coeff's: -0.21665 -0.17955 -0.32342 0.41451 -0.11476 DIIS coeff's: 0.22477 -0.07283 0.02109 -0.01101 0.00695 Cosine: 0.905 > 0.500 Length: 0.898 GDIIS step was calculated using 20 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00374672 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55202 -0.00001 0.00002 -0.00003 -0.00000 2.55202 R2 2.86453 -0.00000 -0.00004 0.00002 -0.00002 2.86452 R3 2.29374 -0.00000 -0.00001 -0.00000 -0.00001 2.29373 R4 2.73476 0.00003 0.00004 0.00004 0.00007 2.73484 R5 2.88464 -0.00000 -0.00001 -0.00005 -0.00006 2.88458 R6 2.06850 -0.00000 0.00004 0.00001 0.00005 2.06854 R7 2.07311 0.00000 -0.00001 -0.00000 -0.00001 2.07309 R8 2.88474 0.00000 0.00001 -0.00001 0.00000 2.88474 R9 2.06639 -0.00000 -0.00000 0.00001 0.00001 2.06639 R10 2.05863 0.00000 0.00000 -0.00000 0.00000 2.05863 R11 2.85682 0.00000 0.00002 -0.00000 0.00002 2.85684 R12 2.06966 0.00001 0.00001 0.00002 0.00003 2.06969 R13 2.07295 0.00000 -0.00001 0.00001 0.00000 2.07296 R14 2.91888 -0.00001 -0.00008 0.00003 -0.00005 2.91883 R15 2.06716 0.00000 0.00000 -0.00003 -0.00002 2.06714 R16 2.07525 0.00000 0.00001 0.00000 0.00001 2.07526 R17 2.56194 0.00000 -0.00003 0.00002 -0.00000 2.56194 R18 2.29026 -0.00001 0.00001 -0.00002 -0.00000 2.29026 R19 2.89392 0.00000 -0.00003 0.00004 0.00001 2.89392 R20 2.75798 -0.00002 0.00003 -0.00007 -0.00004 2.75794 R21 2.07356 0.00000 0.00002 0.00001 0.00003 2.07359 R22 1.84415 -0.00001 0.00003 -0.00003 0.00000 1.84415 R23 2.55790 -0.00000 0.00004 -0.00001 0.00003 2.55793 R24 2.28987 0.00000 -0.00000 -0.00000 -0.00001 2.28986 R25 1.92572 -0.00000 0.00001 -0.00001 -0.00000 1.92572 R26 1.92880 0.00000 -0.00001 0.00001 0.00000 1.92880 R27 1.84491 -0.00001 0.00002 -0.00002 0.00000 1.84491 A1 1.93182 0.00000 -0.00008 0.00001 -0.00008 1.93174 A2 2.16709 0.00001 -0.00000 0.00001 0.00000 2.16710 A3 2.18415 -0.00002 0.00009 -0.00001 0.00008 2.18423 A4 2.03921 0.00001 -0.00000 -0.00000 -0.00001 2.03921 A5 1.95633 -0.00000 0.00005 0.00004 0.00009 1.95642 A6 1.90597 0.00000 -0.00016 -0.00000 -0.00016 1.90581 A7 1.88712 -0.00000 0.00012 -0.00002 0.00009 1.88722 A8 1.95214 0.00000 -0.00005 -0.00003 -0.00008 1.95206 A9 1.91595 0.00000 0.00020 0.00002 0.00022 1.91617 A10 1.84176 -0.00000 -0.00017 -0.00000 -0.00017 1.84160 A11 1.93476 -0.00001 0.00005 0.00001 0.00006 1.93482 A12 1.90188 -0.00000 -0.00006 -0.00000 -0.00006 1.90182 A13 1.83693 0.00001 0.00004 -0.00005 -0.00001 1.83691 A14 1.93532 0.00000 -0.00007 0.00006 -0.00001 1.93531 A15 1.93679 0.00001 0.00008 -0.00003 0.00005 1.93684 A16 1.91550 -0.00000 -0.00004 0.00001 -0.00003 1.91546 A17 1.95923 0.00001 0.00001 0.00001 0.00002 1.95925 A18 1.95190 0.00001 0.00003 0.00006 0.00010 1.95200 A19 1.91893 -0.00000 0.00008 0.00007 0.00016 1.91908 A20 1.90174 -0.00001 -0.00004 -0.00006 -0.00010 1.90164 A21 1.88725 -0.00000 0.00001 0.00001 0.00001 1.88726 A22 1.83994 -0.00000 -0.00010 -0.00010 -0.00020 1.83974 A23 1.94614 0.00001 0.00005 -0.00000 0.00005 1.94618 A24 1.91225 -0.00000 -0.00000 0.00000 -0.00000 1.91224 A25 1.90522 -0.00000 -0.00001 -0.00007 -0.00007 1.90514 A26 1.90965 -0.00001 -0.00010 0.00006 -0.00004 1.90960 A27 1.90688 0.00000 0.00004 -0.00000 0.00004 1.90691 A28 1.88260 0.00000 0.00002 0.00002 0.00004 1.88264 A29 1.94521 -0.00001 -0.00000 -0.00003 -0.00004 1.94517 A30 2.19991 0.00000 -0.00002 0.00005 0.00002 2.19993 A31 2.13792 0.00000 0.00003 -0.00001 0.00001 2.13793 A32 1.90765 -0.00000 0.00017 -0.00006 0.00011 1.90776 A33 1.93122 0.00000 -0.00002 0.00003 0.00000 1.93122 A34 1.88769 0.00000 -0.00002 0.00000 -0.00002 1.88767 A35 1.96735 -0.00000 -0.00001 0.00004 0.00003 1.96738 A36 1.87336 -0.00000 -0.00006 -0.00006 -0.00012 1.87324 A37 1.89401 0.00000 -0.00006 0.00006 -0.00000 1.89401 A38 1.85050 0.00000 -0.00001 0.00003 0.00002 1.85052 A39 1.95965 -0.00000 -0.00002 -0.00002 -0.00004 1.95961 A40 2.17748 -0.00000 0.00003 0.00001 0.00003 2.17751 A41 2.14593 0.00001 -0.00001 0.00001 0.00001 2.14594 A42 1.91014 -0.00001 -0.00001 -0.00005 -0.00006 1.91008 A43 1.88912 -0.00000 -0.00005 0.00006 0.00001 1.88914 A44 1.83175 0.00001 -0.00008 0.00004 -0.00004 1.83171 A45 1.85933 0.00000 -0.00001 0.00001 0.00000 1.85933 D1 -3.11000 -0.00000 -0.00027 0.00001 -0.00026 -3.11027 D2 0.01548 -0.00001 -0.00020 0.00004 -0.00016 0.01532 D3 -2.86530 -0.00001 -0.00398 -0.00048 -0.00447 -2.86977 D4 -0.69203 -0.00000 -0.00412 -0.00050 -0.00462 -0.69665 D5 1.30369 -0.00001 -0.00434 -0.00052 -0.00485 1.29883 D6 0.29260 -0.00000 -0.00405 -0.00052 -0.00457 0.28803 D7 2.46587 -0.00000 -0.00419 -0.00054 -0.00473 2.46114 D8 -1.82160 -0.00000 -0.00440 -0.00055 -0.00496 -1.82656 D9 1.47307 -0.00001 -0.00142 0.00005 -0.00137 1.47170 D10 -0.66145 -0.00001 -0.00133 -0.00003 -0.00136 -0.66281 D11 -2.71482 -0.00001 -0.00128 -0.00001 -0.00129 -2.71610 D12 -2.89166 0.00000 -0.00000 -0.00056 -0.00057 -2.89223 D13 1.24767 0.00000 0.00002 -0.00054 -0.00052 1.24715 D14 -0.79007 0.00000 0.00007 -0.00050 -0.00043 -0.79050 D15 1.24410 -0.00000 0.00020 -0.00056 -0.00037 1.24373 D16 -0.89976 0.00000 0.00022 -0.00054 -0.00032 -0.90007 D17 -2.93750 -0.00000 0.00027 -0.00050 -0.00023 -2.93773 D18 -0.79416 -0.00000 0.00031 -0.00056 -0.00025 -0.79441 D19 -2.93802 -0.00000 0.00033 -0.00053 -0.00020 -2.93822 D20 1.30743 -0.00000 0.00038 -0.00049 -0.00011 1.30732 D21 3.06020 0.00001 0.00023 -0.00041 -0.00018 3.06002 D22 -1.10629 0.00000 0.00013 -0.00034 -0.00021 -1.10650 D23 0.95170 0.00000 0.00015 -0.00036 -0.00021 0.95150 D24 -1.10806 -0.00000 0.00014 -0.00037 -0.00022 -1.10828 D25 1.00864 -0.00000 0.00005 -0.00030 -0.00025 1.00838 D26 3.06663 -0.00000 0.00007 -0.00032 -0.00025 3.06638 D27 1.02556 0.00000 0.00010 -0.00034 -0.00024 1.02532 D28 -3.14093 -0.00000 0.00001 -0.00027 -0.00027 -3.14120 D29 -1.08294 -0.00000 0.00003 -0.00029 -0.00026 -1.08320 D30 -2.91590 -0.00000 -0.00046 -0.00034 -0.00080 -2.91671 D31 0.24405 -0.00001 -0.00053 -0.00037 -0.00090 0.24315 D32 -0.74401 0.00001 -0.00044 -0.00030 -0.00074 -0.74475 D33 2.41595 0.00001 -0.00051 -0.00033 -0.00084 2.41511 D34 1.24745 -0.00000 -0.00058 -0.00045 -0.00102 1.24643 D35 -1.87578 -0.00001 -0.00065 -0.00047 -0.00112 -1.87690 D36 3.06124 -0.00000 -0.00050 -0.00002 -0.00052 3.06073 D37 -1.04546 -0.00001 -0.00041 0.00000 -0.00040 -1.04586 D38 1.02692 -0.00000 -0.00050 0.00009 -0.00042 1.02650 D39 0.94303 -0.00000 -0.00046 -0.00006 -0.00051 0.94252 D40 3.11952 -0.00001 -0.00037 -0.00004 -0.00040 3.11912 D41 -1.09129 0.00000 -0.00047 0.00005 -0.00042 -1.09170 D42 -1.11441 -0.00000 -0.00045 -0.00011 -0.00055 -1.11497 D43 1.06207 -0.00000 -0.00036 -0.00009 -0.00044 1.06163 D44 3.13445 0.00000 -0.00046 -0.00000 -0.00046 3.13399 D45 -3.11021 -0.00000 -0.00017 -0.00003 -0.00019 -3.11040 D46 0.01378 -0.00000 -0.00010 0.00000 -0.00010 0.01368 D47 -1.23481 0.00000 0.00105 0.00037 0.00142 -1.23339 D48 1.89014 0.00000 0.00127 0.00032 0.00159 1.89173 D49 2.89311 0.00000 0.00096 0.00036 0.00132 2.89443 D50 -0.26512 0.00000 0.00119 0.00031 0.00149 -0.26363 D51 0.80858 0.00000 0.00109 0.00030 0.00139 0.80997 D52 -2.34966 0.00000 0.00131 0.00026 0.00156 -2.34809 D53 2.97586 0.00000 0.00092 0.00009 0.00102 2.97687 D54 -1.32021 0.00000 0.00080 0.00014 0.00094 -1.31927 D55 -1.16520 -0.00000 0.00112 0.00006 0.00118 -1.16402 D56 0.82192 -0.00000 0.00099 0.00011 0.00110 0.82302 D57 0.90733 0.00000 0.00100 0.00004 0.00104 0.90836 D58 2.89445 0.00000 0.00087 0.00009 0.00096 2.89541 D59 3.10935 0.00000 0.00010 0.00004 0.00014 3.10949 D60 -0.01595 0.00000 -0.00012 0.00009 -0.00003 -0.01598 Item Value Threshold Converged? Maximum Force 0.000032 0.002500 YES RMS Force 0.000006 0.001667 YES Maximum Displacement 0.014010 0.010000 NO RMS Displacement 0.003747 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350472 0.000000 3 C 1.515836 2.359542 0.000000 4 O 1.213788 2.266746 2.426811 0.000000 5 C 2.383888 1.447214 3.713079 2.700839 0.000000 6 C 2.523585 3.691686 1.526456 2.840896 4.894277 7 C 3.147856 2.449058 4.423830 3.259625 1.526541 8 C 3.855338 4.879731 2.522619 4.288201 6.195080 9 C 4.542600 3.817068 5.907329 4.447888 2.538698 10 O 4.892592 6.013673 3.708003 5.108970 7.260776 11 O 4.306299 5.117992 2.850638 4.942116 6.503051 12 C 5.533678 4.958040 6.807734 5.354257 3.874646 13 N 5.279937 4.262302 6.562086 5.408646 2.965977 14 O 5.559197 5.306280 6.827709 5.134355 4.355671 15 O 6.485991 5.782938 7.668288 6.434765 4.751291 16 H 2.141741 2.489267 1.094626 3.205724 3.906198 17 H 2.129821 2.724656 1.097035 3.021321 4.056712 18 H 2.525097 2.078176 3.983971 2.412316 1.093488 19 H 3.217981 2.027413 4.364684 3.694474 1.089379 20 H 2.892824 4.006249 2.184848 3.075654 5.109751 21 H 2.665349 3.982843 2.162485 2.543850 4.986312 22 H 2.941941 2.727972 4.205581 2.772066 2.155276 23 H 3.510356 2.654583 4.512630 3.903613 2.153269 24 H 4.642385 4.108368 6.113429 4.303652 2.748525 25 H 5.681030 6.739498 4.388170 5.975814 8.039972 26 H 6.159508 5.195997 7.495546 6.173950 3.833890 27 H 5.665398 4.572194 6.815009 5.933385 3.472239 28 H 6.378703 6.141666 7.568443 5.971926 5.256570 6 7 8 9 10 6 C 0.000000 7 C 5.589031 0.000000 8 C 1.511772 6.798520 0.000000 9 C 7.008767 1.544579 8.281738 0.000000 10 O 2.371166 7.916837 1.355718 9.350213 0.000000 11 O 2.431170 6.988941 1.211953 8.521107 2.252148 12 C 7.854659 2.508983 9.032940 1.531399 10.111696 13 N 7.801071 2.470970 9.047518 1.459441 10.164009 14 O 7.661702 3.002346 8.834750 2.397719 9.813779 15 O 8.806011 3.391250 9.906656 2.435074 11.044941 16 H 2.184433 4.839577 2.891080 6.284274 4.035775 17 H 2.160416 4.443398 2.665003 5.983678 3.987184 18 H 4.896538 2.171680 6.322907 2.821737 7.239687 19 H 5.636654 2.169685 6.875902 2.783349 7.965220 20 H 1.095232 6.022006 2.135579 7.347356 2.515637 21 H 1.096962 5.472315 2.126258 6.825370 2.712558 22 H 5.170808 1.093882 6.372813 2.169195 7.428198 23 H 5.822417 1.098180 6.861427 2.170399 8.078925 24 H 7.049143 2.155459 8.420669 1.097294 9.379311 25 H 3.200225 8.645182 1.876395 10.113730 0.975881 26 H 8.680912 3.353173 9.970622 2.039205 11.050394 27 H 8.144671 2.780388 9.285632 2.025889 10.473255 28 H 8.387180 3.833564 9.483466 3.229246 10.467252 11 12 13 14 15 11 O 0.000000 12 C 9.190993 0.000000 13 N 9.219971 2.490335 0.000000 14 O 9.075184 1.353599 3.667975 0.000000 15 O 9.951914 1.211741 2.824462 2.254983 0.000000 16 H 3.067869 7.314654 6.713780 7.505480 8.109455 17 H 2.566741 6.693019 6.669696 6.711642 7.448982 18 H 6.820169 4.190261 3.385348 4.466655 5.208230 19 H 7.112373 4.215230 2.631352 4.959886 4.908873 20 H 3.195431 8.330143 8.068773 8.161681 9.333831 21 H 3.041168 7.535665 7.789063 7.164356 8.538488 22 H 6.623626 2.688875 3.408347 2.657305 3.705312 23 H 6.859269 2.769027 2.724549 3.443739 3.315746 24 H 8.807992 2.133134 2.085977 2.545621 3.170009 25 H 2.277830 10.825154 10.911684 10.535588 11.711080 26 H 10.188692 2.749055 1.019045 3.893559 2.933230 27 H 9.327061 2.586827 1.020679 3.900824 2.524526 28 H 9.660410 1.880805 4.358078 0.976284 2.292014 16 17 18 19 20 16 H 0.000000 17 H 1.744749 0.000000 18 H 4.253747 4.530590 0.000000 19 H 4.304555 4.710406 1.785344 0.000000 20 H 2.502631 3.077192 4.934106 5.776804 0.000000 21 H 3.078124 2.595641 4.880953 5.873668 1.743943 22 H 4.848929 4.175312 2.488700 3.066757 5.681039 23 H 4.843687 4.305224 3.068721 2.511187 6.380165 24 H 6.534564 6.347807 2.583819 3.093398 7.263175 25 H 4.638771 4.494709 8.094678 8.718006 3.437984 26 H 7.657406 7.643191 4.060719 3.485055 8.897548 27 H 6.934933 6.774094 4.112018 3.091220 8.512212 28 H 8.275092 7.351825 5.427146 5.831778 8.952156 21 22 23 24 25 21 H 0.000000 22 H 4.862641 0.000000 23 H 5.805024 1.771925 0.000000 24 H 6.789056 2.494503 3.062753 0.000000 25 H 3.555754 8.160423 8.718114 10.204341 0.000000 26 H 8.623458 4.178419 3.686852 2.320819 11.824019 27 H 8.172039 3.729359 2.622624 2.916278 11.160218 28 H 7.849907 3.469884 4.092876 3.461261 11.147349 26 27 28 26 H 0.000000 27 H 1.617669 0.000000 28 H 4.503925 4.432037 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129870 -0.480850 -0.379593 2 8 0 -0.241474 -1.289137 0.237820 3 6 0 -2.459302 -0.491387 0.348597 4 8 0 -0.881406 0.173790 -1.371053 5 6 0 1.090065 -1.347999 -0.326067 6 6 0 -3.585208 0.088782 -0.503345 7 6 0 1.952358 -0.201388 0.195528 8 6 0 -4.818352 0.401499 0.313367 9 6 0 3.409098 -0.315219 -0.305148 10 8 0 -5.889976 0.645511 -0.480391 11 8 0 -4.877813 0.456580 1.522607 12 6 0 4.198453 0.915729 0.149681 13 7 0 4.010647 -1.567502 0.141945 14 8 0 3.824554 2.037388 -0.509343 15 8 0 5.050578 0.910515 1.011174 16 1 0 -2.681518 -1.511566 0.677322 17 1 0 -2.349258 0.095962 1.268594 18 1 0 1.015982 -1.315209 -1.416550 19 1 0 1.491360 -2.311234 -0.013196 20 1 0 -3.862429 -0.581797 -1.323714 21 1 0 -3.250620 1.015799 -0.985025 22 1 0 1.529222 0.753026 -0.131009 23 1 0 1.944627 -0.215306 1.293593 24 1 0 3.395138 -0.307472 -1.402326 25 1 0 -6.626542 0.864494 0.121157 26 1 0 4.907966 -1.697762 -0.323139 27 1 0 4.238357 -1.476689 1.132747 28 1 0 4.354044 2.768080 -0.136703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5204261 0.1668998 0.1614422 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.8432777953 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RB+HF-LYP) = -818.810360268 A.U. after 9 cycles Convg = 0.4588D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000013055 RMS 0.000003435 Step number 89 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.25D+00 RLast= 1.29D-02 DXMaxT set to 4.18D-01 Eigenvalues --- 0.00009 0.00049 0.00088 0.00116 0.00157 Eigenvalues --- 0.00235 0.00335 0.00395 0.02374 0.02921 Eigenvalues --- 0.03652 0.03798 0.03986 0.04225 0.04457 Eigenvalues --- 0.04567 0.04752 0.05022 0.05051 0.05104 Eigenvalues --- 0.05278 0.05417 0.05463 0.05643 0.06066 Eigenvalues --- 0.06368 0.08021 0.09237 0.09544 0.11564 Eigenvalues --- 0.12012 0.12829 0.13581 0.13905 0.15960 Eigenvalues --- 0.16352 0.16940 0.17008 0.17763 0.18983 Eigenvalues --- 0.20270 0.21058 0.21771 0.21991 0.23214 Eigenvalues --- 0.23515 0.24658 0.25476 0.26676 0.27178 Eigenvalues --- 0.28448 0.28709 0.29670 0.32251 0.33024 Eigenvalues --- 0.34000 0.34243 0.34319 0.34423 0.34502 Eigenvalues --- 0.34563 0.34703 0.34874 0.35369 0.36475 Eigenvalues --- 0.38148 0.38833 0.43397 0.44374 0.44738 Eigenvalues --- 0.52340 0.61752 0.75094 0.77060 0.88410 Eigenvalues --- 0.94188 0.94757 1.003851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.52113 -0.26641 -0.23063 -0.06069 0.06650 DIIS coeff's: -0.06407 0.01371 0.03251 0.01538 -0.03724 DIIS coeff's: -0.01282 -0.04964 0.45747 -1.02957 0.68407 DIIS coeff's: -0.02258 0.02118 -0.08007 0.05542 -0.01367 Cosine: 0.934 > 0.500 Length: 1.912 GDIIS step was calculated using 20 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00401541 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55202 -0.00001 0.00003 -0.00002 0.00000 2.55202 R2 2.86452 0.00000 -0.00003 0.00002 -0.00002 2.86450 R3 2.29373 0.00001 -0.00001 0.00001 -0.00000 2.29373 R4 2.73484 0.00001 0.00001 -0.00001 0.00001 2.73485 R5 2.88458 -0.00001 -0.00007 -0.00001 -0.00008 2.88450 R6 2.06854 -0.00000 0.00005 -0.00000 0.00005 2.06859 R7 2.07309 0.00000 -0.00003 0.00001 -0.00002 2.07308 R8 2.88474 0.00000 -0.00001 0.00000 -0.00001 2.88474 R9 2.06639 -0.00000 0.00001 0.00000 0.00001 2.06640 R10 2.05863 0.00000 0.00001 0.00000 0.00001 2.05864 R11 2.85684 -0.00000 0.00001 -0.00001 -0.00000 2.85683 R12 2.06969 0.00000 0.00004 -0.00001 0.00003 2.06972 R13 2.07296 0.00000 -0.00001 0.00000 -0.00001 2.07295 R14 2.91883 -0.00000 -0.00008 0.00005 -0.00003 2.91880 R15 2.06714 -0.00000 -0.00001 -0.00001 -0.00002 2.06711 R16 2.07526 -0.00000 -0.00000 0.00001 0.00000 2.07526 R17 2.56194 0.00000 0.00000 0.00001 0.00001 2.56195 R18 2.29026 -0.00001 -0.00000 -0.00000 -0.00000 2.29026 R19 2.89392 0.00001 -0.00003 0.00005 0.00002 2.89395 R20 2.75794 -0.00001 0.00003 -0.00004 -0.00001 2.75794 R21 2.07359 0.00000 0.00002 0.00000 0.00002 2.07360 R22 1.84415 -0.00001 -0.00000 -0.00001 -0.00001 1.84413 R23 2.55793 -0.00001 0.00002 -0.00003 -0.00001 2.55792 R24 2.28986 0.00000 0.00000 0.00000 0.00000 2.28986 R25 1.92572 -0.00000 0.00000 -0.00001 -0.00000 1.92571 R26 1.92880 0.00000 -0.00001 0.00001 0.00000 1.92881 R27 1.84491 -0.00001 0.00001 -0.00001 -0.00000 1.84491 A1 1.93174 0.00000 -0.00009 0.00001 -0.00008 1.93166 A2 2.16710 0.00001 0.00000 0.00001 0.00002 2.16711 A3 2.18423 -0.00001 0.00009 -0.00002 0.00007 2.18429 A4 2.03921 0.00000 -0.00001 -0.00001 -0.00002 2.03919 A5 1.95642 -0.00000 0.00005 0.00002 0.00007 1.95649 A6 1.90581 0.00000 -0.00015 -0.00002 -0.00017 1.90564 A7 1.88722 -0.00000 0.00015 -0.00001 0.00015 1.88737 A8 1.95206 0.00000 -0.00012 0.00002 -0.00010 1.95196 A9 1.91617 0.00000 0.00026 0.00001 0.00027 1.91644 A10 1.84160 -0.00000 -0.00019 -0.00004 -0.00022 1.84138 A11 1.93482 0.00000 0.00007 0.00001 0.00008 1.93490 A12 1.90182 -0.00000 -0.00002 -0.00000 -0.00002 1.90180 A13 1.83691 -0.00000 -0.00004 0.00001 -0.00003 1.83688 A14 1.93531 0.00000 0.00002 -0.00001 0.00000 1.93531 A15 1.93684 -0.00000 0.00002 -0.00004 -0.00002 1.93683 A16 1.91546 0.00000 -0.00006 0.00004 -0.00002 1.91545 A17 1.95925 0.00000 0.00001 -0.00002 -0.00001 1.95924 A18 1.95200 0.00000 0.00002 0.00001 0.00003 1.95203 A19 1.91908 -0.00000 0.00018 0.00003 0.00022 1.91930 A20 1.90164 -0.00000 -0.00007 -0.00001 -0.00008 1.90156 A21 1.88726 0.00000 0.00005 0.00001 0.00006 1.88732 A22 1.83974 -0.00000 -0.00020 -0.00003 -0.00023 1.83951 A23 1.94618 -0.00000 0.00005 -0.00004 0.00000 1.94618 A24 1.91224 -0.00000 -0.00004 0.00002 -0.00002 1.91223 A25 1.90514 0.00000 -0.00003 0.00002 -0.00001 1.90513 A26 1.90960 0.00000 -0.00002 0.00006 0.00003 1.90963 A27 1.90691 -0.00000 0.00002 -0.00005 -0.00003 1.90688 A28 1.88264 -0.00000 0.00003 -0.00000 0.00003 1.88267 A29 1.94517 -0.00001 -0.00002 -0.00001 -0.00004 1.94514 A30 2.19993 0.00000 0.00002 0.00001 0.00003 2.19996 A31 2.13793 0.00000 0.00001 0.00001 0.00001 2.13794 A32 1.90776 0.00000 0.00010 0.00001 0.00011 1.90787 A33 1.93122 0.00000 0.00001 -0.00000 0.00000 1.93122 A34 1.88767 -0.00000 -0.00002 0.00002 0.00000 1.88767 A35 1.96738 -0.00000 -0.00000 0.00001 0.00000 1.96739 A36 1.87324 -0.00000 -0.00006 -0.00002 -0.00009 1.87315 A37 1.89401 -0.00000 -0.00003 -0.00001 -0.00004 1.89397 A38 1.85052 -0.00000 -0.00000 0.00000 -0.00000 1.85052 A39 1.95961 0.00000 -0.00001 0.00003 0.00002 1.95963 A40 2.17751 -0.00000 0.00000 -0.00001 -0.00001 2.17750 A41 2.14594 -0.00000 0.00001 -0.00002 -0.00001 2.14593 A42 1.91008 -0.00000 -0.00001 -0.00000 -0.00001 1.91007 A43 1.88914 -0.00000 -0.00004 0.00004 0.00000 1.88914 A44 1.83171 0.00000 -0.00004 0.00004 -0.00000 1.83170 A45 1.85933 -0.00000 0.00001 -0.00000 0.00001 1.85934 D1 -3.11027 -0.00000 -0.00043 -0.00003 -0.00046 -3.11073 D2 0.01532 -0.00000 -0.00024 -0.00000 -0.00024 0.01507 D3 -2.86977 -0.00000 -0.00468 -0.00033 -0.00501 -2.87478 D4 -0.69665 -0.00000 -0.00492 -0.00031 -0.00522 -0.70187 D5 1.29883 -0.00000 -0.00513 -0.00036 -0.00549 1.29334 D6 0.28803 -0.00000 -0.00487 -0.00036 -0.00523 0.28279 D7 2.46114 -0.00000 -0.00511 -0.00033 -0.00544 2.45570 D8 -1.82656 -0.00000 -0.00533 -0.00039 -0.00571 -1.83227 D9 1.47170 -0.00000 -0.00098 0.00004 -0.00095 1.47075 D10 -0.66281 -0.00000 -0.00104 0.00005 -0.00099 -0.66380 D11 -2.71610 -0.00000 -0.00094 -0.00000 -0.00095 -2.71705 D12 -2.89223 0.00000 -0.00118 -0.00038 -0.00156 -2.89379 D13 1.24715 0.00000 -0.00111 -0.00036 -0.00147 1.24568 D14 -0.79050 0.00000 -0.00099 -0.00035 -0.00134 -0.79184 D15 1.24373 -0.00000 -0.00093 -0.00039 -0.00131 1.24242 D16 -0.90007 -0.00000 -0.00085 -0.00037 -0.00122 -0.90129 D17 -2.93773 -0.00000 -0.00073 -0.00036 -0.00109 -2.93882 D18 -0.79441 -0.00000 -0.00079 -0.00036 -0.00115 -0.79556 D19 -2.93822 -0.00000 -0.00071 -0.00034 -0.00105 -2.93927 D20 1.30732 -0.00000 -0.00059 -0.00034 -0.00093 1.30639 D21 3.06002 -0.00000 -0.00020 -0.00023 -0.00043 3.05960 D22 -1.10650 -0.00000 -0.00022 -0.00017 -0.00040 -1.10689 D23 0.95150 0.00000 -0.00022 -0.00015 -0.00038 0.95112 D24 -1.10828 -0.00000 -0.00016 -0.00023 -0.00039 -1.10867 D25 1.00838 -0.00000 -0.00018 -0.00018 -0.00036 1.00802 D26 3.06638 -0.00000 -0.00018 -0.00016 -0.00034 3.06604 D27 1.02532 -0.00000 -0.00020 -0.00022 -0.00042 1.02490 D28 -3.14120 0.00000 -0.00023 -0.00017 -0.00040 -3.14159 D29 -1.08320 0.00000 -0.00023 -0.00014 -0.00037 -1.08358 D30 -2.91671 -0.00000 -0.00123 -0.00010 -0.00133 -2.91804 D31 0.24315 -0.00000 -0.00133 -0.00012 -0.00146 0.24169 D32 -0.74475 0.00000 -0.00126 -0.00010 -0.00136 -0.74611 D33 2.41511 0.00000 -0.00136 -0.00013 -0.00148 2.41362 D34 1.24643 -0.00000 -0.00150 -0.00014 -0.00164 1.24479 D35 -1.87690 -0.00000 -0.00160 -0.00016 -0.00177 -1.87866 D36 3.06073 -0.00000 -0.00057 -0.00008 -0.00065 3.06008 D37 -1.04586 -0.00000 -0.00049 -0.00007 -0.00056 -1.04642 D38 1.02650 -0.00000 -0.00054 -0.00007 -0.00060 1.02590 D39 0.94252 -0.00000 -0.00054 -0.00011 -0.00065 0.94187 D40 3.11912 -0.00000 -0.00046 -0.00010 -0.00056 3.11856 D41 -1.09170 -0.00000 -0.00051 -0.00010 -0.00061 -1.09231 D42 -1.11497 -0.00000 -0.00057 -0.00011 -0.00068 -1.11565 D43 1.06163 -0.00000 -0.00050 -0.00010 -0.00060 1.06103 D44 3.13399 -0.00000 -0.00054 -0.00010 -0.00064 3.13335 D45 -3.11040 -0.00000 -0.00025 0.00001 -0.00024 -3.11064 D46 0.01368 0.00000 -0.00016 0.00004 -0.00012 0.01356 D47 -1.23339 0.00000 0.00047 0.00014 0.00061 -1.23278 D48 1.89173 0.00000 0.00065 0.00007 0.00072 1.89245 D49 2.89443 -0.00000 0.00039 0.00014 0.00052 2.89496 D50 -0.26363 -0.00000 0.00057 0.00007 0.00063 -0.26299 D51 0.80997 0.00000 0.00046 0.00016 0.00062 0.81059 D52 -2.34809 0.00000 0.00064 0.00009 0.00073 -2.34736 D53 2.97687 -0.00000 0.00054 -0.00003 0.00051 2.97739 D54 -1.31927 0.00000 0.00048 0.00003 0.00051 -1.31876 D55 -1.16402 0.00000 0.00068 -0.00002 0.00066 -1.16337 D56 0.82302 0.00000 0.00061 0.00004 0.00065 0.82367 D57 0.90836 -0.00000 0.00058 -0.00005 0.00053 0.90889 D58 2.89541 0.00000 0.00051 0.00001 0.00052 2.89593 D59 3.10949 0.00000 0.00014 0.00004 0.00018 3.10966 D60 -0.01598 0.00000 -0.00004 0.00010 0.00007 -0.01592 Item Value Threshold Converged? Maximum Force 0.000013 0.002500 YES RMS Force 0.000003 0.001667 YES Maximum Displacement 0.016235 0.010000 NO RMS Displacement 0.004015 0.006667 YES Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3505 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5158 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2138 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4472 -DE/DX = 0.0 ! ! R5 R(3,6) 1.5265 -DE/DX = 0.0 ! ! R6 R(3,16) 1.0946 -DE/DX = 0.0 ! ! R7 R(3,17) 1.097 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5265 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0935 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0894 -DE/DX = 0.0 ! ! R11 R(6,8) 1.5118 -DE/DX = 0.0 ! ! R12 R(6,20) 1.0952 -DE/DX = 0.0 ! ! R13 R(6,21) 1.097 -DE/DX = 0.0 ! ! R14 R(7,9) 1.5446 -DE/DX = 0.0 ! ! R15 R(7,22) 1.0939 -DE/DX = 0.0 ! ! R16 R(7,23) 1.0982 -DE/DX = 0.0 ! ! R17 R(8,10) 1.3557 -DE/DX = 0.0 ! ! R18 R(8,11) 1.212 -DE/DX = 0.0 ! ! R19 R(9,12) 1.5314 -DE/DX = 0.0 ! ! R20 R(9,13) 1.4594 -DE/DX = 0.0 ! ! R21 R(9,24) 1.0973 -DE/DX = 0.0 ! ! R22 R(10,25) 0.9759 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3536 -DE/DX = 0.0 ! ! R24 R(12,15) 1.2117 -DE/DX = 0.0 ! ! R25 R(13,26) 1.019 -DE/DX = 0.0 ! ! R26 R(13,27) 1.0207 -DE/DX = 0.0 ! ! R27 R(14,28) 0.9763 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.6807 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1655 -DE/DX = 0.0 ! ! A3 A(3,1,4) 125.1469 -DE/DX = 0.0 ! ! A4 A(1,2,5) 116.838 -DE/DX = 0.0 ! ! A5 A(1,3,6) 112.0946 -DE/DX = 0.0 ! ! A6 A(1,3,16) 109.1951 -DE/DX = 0.0 ! ! A7 A(1,3,17) 108.1296 -DE/DX = 0.0 ! ! A8 A(6,3,16) 111.845 -DE/DX = 0.0 ! ! A9 A(6,3,17) 109.7884 -DE/DX = 0.0 ! ! A10 A(16,3,17) 105.5157 -DE/DX = 0.0 ! ! A11 A(2,5,7) 110.8569 -DE/DX = 0.0 ! ! A12 A(2,5,18) 108.9663 -DE/DX = 0.0 ! ! A13 A(2,5,19) 105.2473 -DE/DX = 0.0 ! ! A14 A(7,5,18) 110.8849 -DE/DX = 0.0 ! ! A15 A(7,5,19) 110.973 -DE/DX = 0.0 ! ! A16 A(18,5,19) 109.7479 -DE/DX = 0.0 ! ! A17 A(3,6,8) 112.2567 -DE/DX = 0.0 ! ! A18 A(3,6,20) 111.8413 -DE/DX = 0.0 ! ! A19 A(3,6,21) 109.9554 -DE/DX = 0.0 ! ! A20 A(8,6,20) 108.956 -DE/DX = 0.0 ! ! A21 A(8,6,21) 108.1321 -DE/DX = 0.0 ! ! A22 A(20,6,21) 105.4095 -DE/DX = 0.0 ! ! A23 A(5,7,9) 111.508 -DE/DX = 0.0 ! ! A24 A(5,7,22) 109.5635 -DE/DX = 0.0 ! ! A25 A(5,7,23) 109.1567 -DE/DX = 0.0 ! ! A26 A(9,7,22) 109.4121 -DE/DX = 0.0 ! ! A27 A(9,7,23) 109.258 -DE/DX = 0.0 ! ! A28 A(22,7,23) 107.8674 -DE/DX = 0.0 ! ! A29 A(6,8,10) 111.4502 -DE/DX = 0.0 ! ! A30 A(6,8,11) 126.0468 -DE/DX = 0.0 ! ! A31 A(10,8,11) 122.4944 -DE/DX = 0.0 ! ! A32 A(7,9,12) 109.3066 -DE/DX = 0.0 ! ! A33 A(7,9,13) 110.6508 -DE/DX = 0.0 ! ! A34 A(7,9,24) 108.1555 -DE/DX = 0.0 ! ! A35 A(12,9,13) 112.7226 -DE/DX = 0.0 ! ! A36 A(12,9,24) 107.3288 -DE/DX = 0.0 ! ! A37 A(13,9,24) 108.5187 -DE/DX = 0.0 ! ! A38 A(8,10,25) 106.027 -DE/DX = 0.0 ! ! A39 A(9,12,14) 112.2775 -DE/DX = 0.0 ! ! A40 A(9,12,15) 124.7622 -DE/DX = 0.0 ! ! A41 A(14,12,15) 122.9533 -DE/DX = 0.0 ! ! A42 A(9,13,26) 109.4395 -DE/DX = 0.0 ! ! A43 A(9,13,27) 108.2395 -DE/DX = 0.0 ! ! A44 A(26,13,27) 104.949 -DE/DX = 0.0 ! ! A45 A(12,14,28) 106.532 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -178.2052 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 0.8775 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -164.4255 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) -39.9151 -DE/DX = 0.0 ! ! D5 D(2,1,3,17) 74.4177 -DE/DX = 0.0 ! ! D6 D(4,1,3,6) 16.5027 -DE/DX = 0.0 ! ! D7 D(4,1,3,16) 141.0131 -DE/DX = 0.0 ! ! D8 D(4,1,3,17) -104.6541 -DE/DX = 0.0 ! ! D9 D(1,2,5,7) 84.3222 -DE/DX = 0.0 ! ! D10 D(1,2,5,18) -37.9762 -DE/DX = 0.0 ! ! D11 D(1,2,5,19) -155.6212 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -165.7124 -DE/DX = 0.0 ! ! D13 D(1,3,6,20) 71.4564 -DE/DX = 0.0 ! ! D14 D(1,3,6,21) -45.2924 -DE/DX = 0.0 ! ! D15 D(16,3,6,8) 71.2607 -DE/DX = 0.0 ! ! D16 D(16,3,6,20) -51.5705 -DE/DX = 0.0 ! ! D17 D(16,3,6,21) -168.3193 -DE/DX = 0.0 ! ! D18 D(17,3,6,8) -45.5163 -DE/DX = 0.0 ! ! D19 D(17,3,6,20) -168.3475 -DE/DX = 0.0 ! ! D20 D(17,3,6,21) 74.9038 -DE/DX = 0.0 ! ! D21 D(2,5,7,9) 175.3264 -DE/DX = 0.0 ! ! D22 D(2,5,7,22) -63.3976 -DE/DX = 0.0 ! ! D23 D(2,5,7,23) 54.5168 -DE/DX = 0.0 ! ! D24 D(18,5,7,9) -63.4999 -DE/DX = 0.0 ! ! D25 D(18,5,7,22) 57.7762 -DE/DX = 0.0 ! ! D26 D(18,5,7,23) 175.6905 -DE/DX = 0.0 ! ! D27 D(19,5,7,9) 58.7467 -DE/DX = 0.0 ! ! D28 D(19,5,7,22) -179.9772 -DE/DX = 0.0 ! ! D29 D(19,5,7,23) -62.0629 -DE/DX = 0.0 ! ! D30 D(3,6,8,10) -167.1151 -DE/DX = 0.0 ! ! D31 D(3,6,8,11) 13.9315 -DE/DX = 0.0 ! ! D32 D(20,6,8,10) -42.671 -DE/DX = 0.0 ! ! D33 D(20,6,8,11) 138.3755 -DE/DX = 0.0 ! ! D34 D(21,6,8,10) 71.4152 -DE/DX = 0.0 ! ! D35 D(21,6,8,11) -107.5383 -DE/DX = 0.0 ! ! D36 D(5,7,9,12) 175.3666 -DE/DX = 0.0 ! ! D37 D(5,7,9,13) -59.9233 -DE/DX = 0.0 ! ! D38 D(5,7,9,24) 58.8141 -DE/DX = 0.0 ! ! D39 D(22,7,9,12) 54.0025 -DE/DX = 0.0 ! ! D40 D(22,7,9,13) 178.7125 -DE/DX = 0.0 ! ! D41 D(22,7,9,24) -62.55 -DE/DX = 0.0 ! ! D42 D(23,7,9,12) -63.883 -DE/DX = 0.0 ! ! D43 D(23,7,9,13) 60.827 -DE/DX = 0.0 ! ! D44 D(23,7,9,24) 179.5645 -DE/DX = 0.0 ! ! D45 D(6,8,10,25) -178.2128 -DE/DX = 0.0 ! ! D46 D(11,8,10,25) 0.7839 -DE/DX = 0.0 ! ! D47 D(7,9,12,14) -70.6681 -DE/DX = 0.0 ! ! D48 D(7,9,12,15) 108.3884 -DE/DX = 0.0 ! ! D49 D(13,9,12,14) 165.8388 -DE/DX = 0.0 ! ! D50 D(13,9,12,15) -15.1047 -DE/DX = 0.0 ! ! D51 D(24,9,12,14) 46.4077 -DE/DX = 0.0 ! ! D52 D(24,9,12,15) -134.5358 -DE/DX = 0.0 ! ! D53 D(7,9,13,26) 170.5624 -DE/DX = 0.0 ! ! D54 D(7,9,13,27) -75.5884 -DE/DX = 0.0 ! ! D55 D(12,9,13,26) -66.6937 -DE/DX = 0.0 ! ! D56 D(12,9,13,27) 47.1555 -DE/DX = 0.0 ! ! D57 D(24,9,13,26) 52.0454 -DE/DX = 0.0 ! ! D58 D(24,9,13,27) 165.8947 -DE/DX = 0.0 ! ! D59 D(9,12,14,28) 178.1606 -DE/DX = 0.0 ! ! D60 D(15,12,14,28) -0.9156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350472 0.000000 3 C 1.515836 2.359542 0.000000 4 O 1.213788 2.266746 2.426811 0.000000 5 C 2.383888 1.447214 3.713079 2.700839 0.000000 6 C 2.523585 3.691686 1.526456 2.840896 4.894277 7 C 3.147856 2.449058 4.423830 3.259625 1.526541 8 C 3.855338 4.879731 2.522619 4.288201 6.195080 9 C 4.542600 3.817068 5.907329 4.447888 2.538698 10 O 4.892592 6.013673 3.708003 5.108970 7.260776 11 O 4.306299 5.117992 2.850638 4.942116 6.503051 12 C 5.533678 4.958040 6.807734 5.354257 3.874646 13 N 5.279937 4.262302 6.562086 5.408646 2.965977 14 O 5.559197 5.306280 6.827709 5.134355 4.355671 15 O 6.485991 5.782938 7.668288 6.434765 4.751291 16 H 2.141741 2.489267 1.094626 3.205724 3.906198 17 H 2.129821 2.724656 1.097035 3.021321 4.056712 18 H 2.525097 2.078176 3.983971 2.412316 1.093488 19 H 3.217981 2.027413 4.364684 3.694474 1.089379 20 H 2.892824 4.006249 2.184848 3.075654 5.109751 21 H 2.665349 3.982843 2.162485 2.543850 4.986312 22 H 2.941941 2.727972 4.205581 2.772066 2.155276 23 H 3.510356 2.654583 4.512630 3.903613 2.153269 24 H 4.642385 4.108368 6.113429 4.303652 2.748525 25 H 5.681030 6.739498 4.388170 5.975814 8.039972 26 H 6.159508 5.195997 7.495546 6.173950 3.833890 27 H 5.665398 4.572194 6.815009 5.933385 3.472239 28 H 6.378703 6.141666 7.568443 5.971926 5.256570 6 7 8 9 10 6 C 0.000000 7 C 5.589031 0.000000 8 C 1.511772 6.798520 0.000000 9 C 7.008767 1.544579 8.281738 0.000000 10 O 2.371166 7.916837 1.355718 9.350213 0.000000 11 O 2.431170 6.988941 1.211953 8.521107 2.252148 12 C 7.854659 2.508983 9.032940 1.531399 10.111696 13 N 7.801071 2.470970 9.047518 1.459441 10.164009 14 O 7.661702 3.002346 8.834750 2.397719 9.813779 15 O 8.806011 3.391250 9.906656 2.435074 11.044941 16 H 2.184433 4.839577 2.891080 6.284274 4.035775 17 H 2.160416 4.443398 2.665003 5.983678 3.987184 18 H 4.896538 2.171680 6.322907 2.821737 7.239687 19 H 5.636654 2.169685 6.875902 2.783349 7.965220 20 H 1.095232 6.022006 2.135579 7.347356 2.515637 21 H 1.096962 5.472315 2.126258 6.825370 2.712558 22 H 5.170808 1.093882 6.372813 2.169195 7.428198 23 H 5.822417 1.098180 6.861427 2.170399 8.078925 24 H 7.049143 2.155459 8.420669 1.097294 9.379311 25 H 3.200225 8.645182 1.876395 10.113730 0.975881 26 H 8.680912 3.353173 9.970622 2.039205 11.050394 27 H 8.144671 2.780388 9.285632 2.025889 10.473255 28 H 8.387180 3.833564 9.483466 3.229246 10.467252 11 12 13 14 15 11 O 0.000000 12 C 9.190993 0.000000 13 N 9.219971 2.490335 0.000000 14 O 9.075184 1.353599 3.667975 0.000000 15 O 9.951914 1.211741 2.824462 2.254983 0.000000 16 H 3.067869 7.314654 6.713780 7.505480 8.109455 17 H 2.566741 6.693019 6.669696 6.711642 7.448982 18 H 6.820169 4.190261 3.385348 4.466655 5.208230 19 H 7.112373 4.215230 2.631352 4.959886 4.908873 20 H 3.195431 8.330143 8.068773 8.161681 9.333831 21 H 3.041168 7.535665 7.789063 7.164356 8.538488 22 H 6.623626 2.688875 3.408347 2.657305 3.705312 23 H 6.859269 2.769027 2.724549 3.443739 3.315746 24 H 8.807992 2.133134 2.085977 2.545621 3.170009 25 H 2.277830 10.825154 10.911684 10.535588 11.711080 26 H 10.188692 2.749055 1.019045 3.893559 2.933230 27 H 9.327061 2.586827 1.020679 3.900824 2.524526 28 H 9.660410 1.880805 4.358078 0.976284 2.292014 16 17 18 19 20 16 H 0.000000 17 H 1.744749 0.000000 18 H 4.253747 4.530590 0.000000 19 H 4.304555 4.710406 1.785344 0.000000 20 H 2.502631 3.077192 4.934106 5.776804 0.000000 21 H 3.078124 2.595641 4.880953 5.873668 1.743943 22 H 4.848929 4.175312 2.488700 3.066757 5.681039 23 H 4.843687 4.305224 3.068721 2.511187 6.380165 24 H 6.534564 6.347807 2.583819 3.093398 7.263175 25 H 4.638771 4.494709 8.094678 8.718006 3.437984 26 H 7.657406 7.643191 4.060719 3.485055 8.897548 27 H 6.934933 6.774094 4.112018 3.091220 8.512212 28 H 8.275092 7.351825 5.427146 5.831778 8.952156 21 22 23 24 25 21 H 0.000000 22 H 4.862641 0.000000 23 H 5.805024 1.771925 0.000000 24 H 6.789056 2.494503 3.062753 0.000000 25 H 3.555754 8.160423 8.718114 10.204341 0.000000 26 H 8.623458 4.178419 3.686852 2.320819 11.824019 27 H 8.172039 3.729359 2.622624 2.916278 11.160218 28 H 7.849907 3.469884 4.092876 3.461261 11.147349 26 27 28 26 H 0.000000 27 H 1.617669 0.000000 28 H 4.503925 4.432037 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129870 -0.480850 -0.379593 2 8 0 -0.241474 -1.289137 0.237820 3 6 0 -2.459302 -0.491387 0.348597 4 8 0 -0.881406 0.173790 -1.371053 5 6 0 1.090065 -1.347999 -0.326067 6 6 0 -3.585208 0.088782 -0.503345 7 6 0 1.952358 -0.201388 0.195528 8 6 0 -4.818352 0.401499 0.313367 9 6 0 3.409098 -0.315219 -0.305148 10 8 0 -5.889976 0.645511 -0.480391 11 8 0 -4.877813 0.456580 1.522607 12 6 0 4.198453 0.915729 0.149681 13 7 0 4.010647 -1.567502 0.141945 14 8 0 3.824554 2.037388 -0.509343 15 8 0 5.050578 0.910515 1.011174 16 1 0 -2.681518 -1.511566 0.677322 17 1 0 -2.349258 0.095962 1.268594 18 1 0 1.015982 -1.315209 -1.416550 19 1 0 1.491360 -2.311234 -0.013196 20 1 0 -3.862429 -0.581797 -1.323714 21 1 0 -3.250620 1.015799 -0.985025 22 1 0 1.529222 0.753026 -0.131009 23 1 0 1.944627 -0.215306 1.293593 24 1 0 3.395138 -0.307472 -1.402326 25 1 0 -6.626542 0.864494 0.121157 26 1 0 4.907966 -1.697762 -0.323139 27 1 0 4.238357 -1.476689 1.132747 28 1 0 4.354044 2.768080 -0.136703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5204261 0.1668998 0.1614422 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20675 -19.19946 -19.19227 -19.15071 -19.14361 Alpha occ. eigenvalues -- -19.13920 -14.32721 -10.32612 -10.32544 -10.31854 Alpha occ. eigenvalues -- -10.24139 -10.24103 -10.20740 -10.20531 -10.19907 Alpha occ. eigenvalues -- -1.11480 -1.10841 -1.10157 -1.02537 -1.01813 Alpha occ. eigenvalues -- -1.01592 -0.90337 -0.80978 -0.78471 -0.73114 Alpha occ. eigenvalues -- -0.69558 -0.64558 -0.59773 -0.59242 -0.55706 Alpha occ. eigenvalues -- -0.52506 -0.51613 -0.50319 -0.49785 -0.49103 Alpha occ. eigenvalues -- -0.48418 -0.47089 -0.46958 -0.46247 -0.44752 Alpha occ. eigenvalues -- -0.44268 -0.42213 -0.41910 -0.40843 -0.39352 Alpha occ. eigenvalues -- -0.38862 -0.37902 -0.36769 -0.36651 -0.35448 Alpha occ. eigenvalues -- -0.34231 -0.32821 -0.32224 -0.30420 -0.28669 Alpha occ. eigenvalues -- -0.28225 -0.27409 -0.25543 Alpha virt. eigenvalues -- -0.00193 0.00413 0.01492 0.06427 0.07356 Alpha virt. eigenvalues -- 0.07890 0.10199 0.11440 0.12434 0.13270 Alpha virt. eigenvalues -- 0.14101 0.14601 0.16026 0.16551 0.17130 Alpha virt. eigenvalues -- 0.19277 0.19907 0.20896 0.22147 0.22345 Alpha virt. eigenvalues -- 0.23809 0.24590 0.25623 0.26410 0.29289 Alpha virt. eigenvalues -- 0.30150 0.33499 0.36833 0.37780 0.41725 Alpha virt. eigenvalues -- 0.48698 0.50052 0.52046 0.53548 0.53735 Alpha virt. eigenvalues -- 0.54365 0.54854 0.55940 0.57067 0.60260 Alpha virt. eigenvalues -- 0.60889 0.62605 0.64521 0.64761 0.65838 Alpha virt. eigenvalues -- 0.66079 0.66796 0.67743 0.69709 0.71514 Alpha virt. eigenvalues -- 0.71715 0.73624 0.74805 0.76778 0.77035 Alpha virt. eigenvalues -- 0.78658 0.80424 0.81785 0.82535 0.83701 Alpha virt. eigenvalues -- 0.84656 0.84842 0.85136 0.87366 0.88180 Alpha virt. eigenvalues -- 0.89643 0.90576 0.91068 0.91359 0.91721 Alpha virt. eigenvalues -- 0.92605 0.93323 0.94432 0.94884 0.95969 Alpha virt. eigenvalues -- 0.96915 0.97674 0.99032 1.01064 1.02422 Alpha virt. eigenvalues -- 1.04712 1.05694 1.07236 1.08585 1.10422 Alpha virt. eigenvalues -- 1.11546 1.12966 1.15951 1.16422 1.21080 Alpha virt. eigenvalues -- 1.25579 1.29843 1.30639 1.35089 1.36739 Alpha virt. eigenvalues -- 1.39244 1.39723 1.41995 1.44988 1.46389 Alpha virt. eigenvalues -- 1.50196 1.51105 1.52361 1.53623 1.56620 Alpha virt. eigenvalues -- 1.60370 1.63649 1.65484 1.66973 1.67214 Alpha virt. eigenvalues -- 1.68537 1.70546 1.71669 1.75012 1.76555 Alpha virt. eigenvalues -- 1.77320 1.78670 1.78896 1.80198 1.81221 Alpha virt. eigenvalues -- 1.82458 1.83091 1.83886 1.85602 1.86804 Alpha virt. eigenvalues -- 1.90157 1.91765 1.92541 1.93808 1.94414 Alpha virt. eigenvalues -- 1.95950 1.97228 1.97798 1.99609 2.01564 Alpha virt. eigenvalues -- 2.03577 2.05918 2.07361 2.08924 2.10613 Alpha virt. eigenvalues -- 2.10916 2.12855 2.18403 2.19812 2.24822 Alpha virt. eigenvalues -- 2.30141 2.30280 2.34696 2.34747 2.36507 Alpha virt. eigenvalues -- 2.38457 2.40903 2.41442 2.44975 2.46313 Alpha virt. eigenvalues -- 2.48237 2.50161 2.51574 2.52772 2.58806 Alpha virt. eigenvalues -- 2.62053 2.63971 2.65323 2.68594 2.71690 Alpha virt. eigenvalues -- 2.72827 2.74698 2.78154 2.82638 2.85251 Alpha virt. eigenvalues -- 2.87660 2.95550 2.96177 2.98615 3.04619 Alpha virt. eigenvalues -- 3.09468 3.10823 3.15706 3.74216 3.81809 Alpha virt. eigenvalues -- 3.91563 4.00508 4.07114 4.09192 4.11810 Alpha virt. eigenvalues -- 4.22361 4.29105 4.31412 4.33172 4.42538 Alpha virt. eigenvalues -- 4.45482 4.57799 4.62843 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.627234 2 O -0.468459 3 C -0.364444 4 O -0.483617 5 C -0.042113 6 C -0.355113 7 C -0.289854 8 C 0.579994 9 C -0.071978 10 O -0.568293 11 O -0.463581 12 C 0.552372 13 N -0.697601 14 O -0.559799 15 O -0.463415 16 H 0.181835 17 H 0.202878 18 H 0.164587 19 H 0.183077 20 H 0.184029 21 H 0.207581 22 H 0.183030 23 H 0.151480 24 H 0.168210 25 H 0.409489 26 H 0.308290 27 H 0.312083 28 H 0.412101 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.627234 2 O -0.468459 3 C 0.020269 4 O -0.483617 5 C 0.305551 6 C 0.036496 7 C 0.044656 8 C 0.579994 9 C 0.096232 10 O -0.158804 11 O -0.463581 12 C 0.552372 13 N -0.077228 14 O -0.147698 15 O -0.463415 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6338.4199 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.3236 Z= -0.8003 Tot= 0.9633 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H13N1O6\MILO\23-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\O_succinyl_L_homoserine_4349\\0,1\C ,1.1568414475,-0.2562804466,0.4979486042\O,0.1268002861,0.019141578,1. 3267621364\C,1.776194354,-1.5966539103,0.8408194905\O,1.5171957862,0.4 692218276,-0.4059715788\C,-0.5890712457,1.2546305547,1.0911274873\C,3. 1503826044,-1.7747753993,0.2005485877\C,-1.6589397253,1.0668016301,0.0 185466678\C,3.6201975214,-3.2110545497,0.2433507098\C,-2.5091949465,2. 343466721,-0.162885971\O,4.9364772337,-3.3115258069,-0.065331745\O,2.9 352268572,-4.1782135589,0.4968249412\C,-3.4858928732,2.1404325871,-1.3 247900076\N,-3.1814748012,2.6956058712,1.083711722\O,-2.8590660919,2.1 192323216,-2.524319114\O,-4.6828318643,1.9953815411,-1.2039067308\H,1. 8165914134,-1.7065971699,1.9291603309\H,1.0985015968,-2.3852918461,0.4 91151635\H,0.1252370134,2.0288827995,0.7978460468\H,-1.0386212532,1.51 2489148,2.0493345446\H,3.9060597099,-1.1389988509,0.6741237664\H,3.118 4267642,-1.4571751602,-0.8489437074\H,-1.1832416558,0.8086624224,-0.93 20599898\H,-2.3138708338,0.2331028102,0.3049233851\H,-1.8371673591,3.1 652308776,-0.440621046\H,5.1466005253,-4.2642443599,-0.0425577864\H,-3 .6071239506,3.6168424173,0.9909867016\H,-3.9654000409,2.0554465,1.2157 859819\H,-3.5491887979,1.9571029709,-3.1955686018\\Version=IA64L-G03Re vC.02\State=1-A\HF=-818.8103603\RMSD=4.588e-09\RMSF=6.982e-06\Dipole=0 .0483081,0.3049624,-0.2197695\PG=C01 [X(C8H13N1O6)]\\@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 59 minutes 28.7 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 11:23:16 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-25530.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4297. 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 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------------- O_succinyl_L_homoserine_4349 ---------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.1568414475,-0.2562804466,0.4979486042 O,0,0.1268002861,0.019141578,1.3267621364 C,0,1.776194354,-1.5966539103,0.8408194905 O,0,1.5171957862,0.4692218276,-0.4059715788 C,0,-0.5890712457,1.2546305547,1.0911274873 C,0,3.1503826044,-1.7747753993,0.2005485877 C,0,-1.6589397253,1.0668016301,0.0185466678 C,0,3.6201975214,-3.2110545497,0.2433507098 C,0,-2.5091949465,2.343466721,-0.162885971 O,0,4.9364772337,-3.3115258069,-0.065331745 O,0,2.9352268572,-4.1782135589,0.4968249412 C,0,-3.4858928732,2.1404325871,-1.3247900076 N,0,-3.1814748012,2.6956058712,1.083711722 O,0,-2.8590660919,2.1192323216,-2.524319114 O,0,-4.6828318643,1.9953815411,-1.2039067308 H,0,1.8165914134,-1.7065971699,1.9291603309 H,0,1.0985015968,-2.3852918461,0.491151635 H,0,0.1252370134,2.0288827995,0.7978460468 H,0,-1.0386212532,1.512489148,2.0493345446 H,0,3.9060597099,-1.1389988509,0.6741237664 H,0,3.1184267642,-1.4571751602,-0.8489437074 H,0,-1.1832416558,0.8086624224,-0.9320599898 H,0,-2.3138708338,0.2331028102,0.3049233851 H,0,-1.8371673591,3.1652308776,-0.440621046 H,0,5.1466005253,-4.2642443599,-0.0425577864 H,0,-3.6071239506,3.6168424173,0.9909867016 H,0,-3.9654000409,2.0554465,1.2157859819 H,0,-3.5491887979,1.9571029709,-3.1955686018 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.350472 0.000000 3 C 1.515836 2.359542 0.000000 4 O 1.213788 2.266746 2.426811 0.000000 5 C 2.383888 1.447214 3.713079 2.700839 0.000000 6 C 2.523585 3.691686 1.526456 2.840896 4.894277 7 C 3.147856 2.449058 4.423830 3.259625 1.526541 8 C 3.855338 4.879731 2.522619 4.288201 6.195080 9 C 4.542600 3.817068 5.907329 4.447888 2.538698 10 O 4.892592 6.013673 3.708003 5.108970 7.260776 11 O 4.306299 5.117992 2.850638 4.942116 6.503051 12 C 5.533678 4.958040 6.807734 5.354257 3.874646 13 N 5.279937 4.262302 6.562086 5.408646 2.965977 14 O 5.559197 5.306280 6.827709 5.134355 4.355671 15 O 6.485991 5.782938 7.668288 6.434765 4.751291 16 H 2.141741 2.489267 1.094626 3.205724 3.906198 17 H 2.129821 2.724656 1.097035 3.021321 4.056712 18 H 2.525097 2.078176 3.983971 2.412316 1.093488 19 H 3.217981 2.027413 4.364684 3.694474 1.089379 20 H 2.892824 4.006249 2.184848 3.075654 5.109751 21 H 2.665349 3.982843 2.162485 2.543850 4.986312 22 H 2.941941 2.727972 4.205581 2.772066 2.155276 23 H 3.510356 2.654583 4.512630 3.903613 2.153269 24 H 4.642385 4.108368 6.113429 4.303652 2.748525 25 H 5.681030 6.739498 4.388170 5.975814 8.039972 26 H 6.159508 5.195997 7.495546 6.173950 3.833890 27 H 5.665398 4.572194 6.815009 5.933385 3.472239 28 H 6.378703 6.141666 7.568443 5.971926 5.256570 6 7 8 9 10 6 C 0.000000 7 C 5.589031 0.000000 8 C 1.511772 6.798520 0.000000 9 C 7.008767 1.544579 8.281738 0.000000 10 O 2.371166 7.916837 1.355718 9.350213 0.000000 11 O 2.431170 6.988941 1.211953 8.521107 2.252148 12 C 7.854659 2.508983 9.032940 1.531399 10.111696 13 N 7.801071 2.470970 9.047518 1.459441 10.164009 14 O 7.661702 3.002346 8.834750 2.397719 9.813779 15 O 8.806011 3.391250 9.906656 2.435074 11.044941 16 H 2.184433 4.839577 2.891080 6.284274 4.035775 17 H 2.160416 4.443398 2.665003 5.983678 3.987184 18 H 4.896538 2.171680 6.322907 2.821737 7.239687 19 H 5.636654 2.169685 6.875902 2.783349 7.965220 20 H 1.095232 6.022006 2.135579 7.347356 2.515637 21 H 1.096962 5.472315 2.126258 6.825370 2.712558 22 H 5.170808 1.093882 6.372813 2.169195 7.428198 23 H 5.822417 1.098180 6.861427 2.170399 8.078925 24 H 7.049143 2.155459 8.420669 1.097294 9.379311 25 H 3.200225 8.645182 1.876395 10.113730 0.975881 26 H 8.680912 3.353173 9.970622 2.039205 11.050394 27 H 8.144671 2.780388 9.285632 2.025889 10.473255 28 H 8.387180 3.833564 9.483466 3.229246 10.467252 11 12 13 14 15 11 O 0.000000 12 C 9.190993 0.000000 13 N 9.219971 2.490335 0.000000 14 O 9.075184 1.353599 3.667975 0.000000 15 O 9.951914 1.211741 2.824462 2.254983 0.000000 16 H 3.067869 7.314654 6.713780 7.505480 8.109455 17 H 2.566741 6.693019 6.669696 6.711642 7.448982 18 H 6.820169 4.190261 3.385348 4.466655 5.208230 19 H 7.112373 4.215230 2.631352 4.959886 4.908873 20 H 3.195431 8.330143 8.068773 8.161681 9.333831 21 H 3.041168 7.535665 7.789063 7.164356 8.538488 22 H 6.623626 2.688875 3.408347 2.657305 3.705312 23 H 6.859269 2.769027 2.724549 3.443739 3.315746 24 H 8.807992 2.133134 2.085977 2.545621 3.170009 25 H 2.277830 10.825154 10.911684 10.535588 11.711080 26 H 10.188692 2.749055 1.019045 3.893559 2.933230 27 H 9.327061 2.586827 1.020679 3.900824 2.524526 28 H 9.660410 1.880805 4.358078 0.976284 2.292014 16 17 18 19 20 16 H 0.000000 17 H 1.744749 0.000000 18 H 4.253747 4.530590 0.000000 19 H 4.304555 4.710406 1.785344 0.000000 20 H 2.502631 3.077192 4.934106 5.776804 0.000000 21 H 3.078124 2.595641 4.880953 5.873668 1.743943 22 H 4.848929 4.175312 2.488700 3.066757 5.681039 23 H 4.843687 4.305224 3.068721 2.511187 6.380165 24 H 6.534564 6.347807 2.583819 3.093398 7.263175 25 H 4.638771 4.494709 8.094678 8.718006 3.437984 26 H 7.657406 7.643191 4.060719 3.485055 8.897548 27 H 6.934933 6.774094 4.112018 3.091220 8.512212 28 H 8.275092 7.351825 5.427146 5.831778 8.952156 21 22 23 24 25 21 H 0.000000 22 H 4.862641 0.000000 23 H 5.805024 1.771925 0.000000 24 H 6.789056 2.494503 3.062753 0.000000 25 H 3.555754 8.160423 8.718114 10.204341 0.000000 26 H 8.623458 4.178419 3.686852 2.320819 11.824019 27 H 8.172039 3.729359 2.622624 2.916278 11.160218 28 H 7.849907 3.469884 4.092876 3.461261 11.147349 26 27 28 26 H 0.000000 27 H 1.617669 0.000000 28 H 4.503925 4.432037 0.000000 Framework group C1[X(C8H13NO6)] Deg. of freedom 78 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129870 -0.480850 -0.379593 2 8 0 -0.241474 -1.289137 0.237820 3 6 0 -2.459302 -0.491387 0.348597 4 8 0 -0.881406 0.173790 -1.371053 5 6 0 1.090065 -1.347999 -0.326067 6 6 0 -3.585208 0.088782 -0.503345 7 6 0 1.952358 -0.201388 0.195528 8 6 0 -4.818352 0.401499 0.313367 9 6 0 3.409098 -0.315219 -0.305148 10 8 0 -5.889976 0.645511 -0.480391 11 8 0 -4.877813 0.456580 1.522607 12 6 0 4.198453 0.915729 0.149681 13 7 0 4.010647 -1.567502 0.141945 14 8 0 3.824554 2.037388 -0.509343 15 8 0 5.050578 0.910515 1.011174 16 1 0 -2.681518 -1.511566 0.677322 17 1 0 -2.349258 0.095962 1.268594 18 1 0 1.015982 -1.315209 -1.416550 19 1 0 1.491360 -2.311234 -0.013196 20 1 0 -3.862429 -0.581797 -1.323714 21 1 0 -3.250620 1.015799 -0.985025 22 1 0 1.529222 0.753026 -0.131009 23 1 0 1.944627 -0.215306 1.293593 24 1 0 3.395138 -0.307472 -1.402326 25 1 0 -6.626542 0.864494 0.121157 26 1 0 4.907966 -1.697762 -0.323139 27 1 0 4.238357 -1.476689 1.132747 28 1 0 4.354044 2.768080 -0.136703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5204261 0.1668998 0.1614422 200 basis functions, 303 primitive gaussians, 200 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 977.8432777953 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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) 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) SCF Done: E(RPBE+HF-PBE) = -813.474240935 A.U. after 12 cycles Convg = 0.9330D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 200 NOA= 58 NOB= 58 NVA= 142 NVB= 142 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 = 50.2023 Anisotropy = 80.7224 XX= -13.5341 YX= 40.0973 ZX= 8.3785 XY= 56.1939 YY= 71.8145 ZY= 11.9318 XZ= -17.2311 YZ= 15.6825 ZZ= 92.3266 Eigenvalues: -35.9346 82.5243 104.0172 2 O Isotropic = 165.8638 Anisotropy = 148.4772 XX= 140.3201 YX= 16.5464 ZX= 53.8185 XY= -67.0787 YY= 221.1230 ZY= 68.5327 XZ= 186.0602 YZ= 25.2494 ZZ= 136.1485 Eigenvalues: 6.0599 226.6830 264.8486 3 C Isotropic = 177.3922 Anisotropy = 42.6379 XX= 203.2742 YX= -8.3431 ZX= -3.6472 XY= -5.8626 YY= 160.0283 ZY= -2.2042 XZ= -11.6592 YZ= -2.5385 ZZ= 168.8741 Eigenvalues: 157.6462 168.7129 205.8175 4 O Isotropic = -58.3316 Anisotropy = 604.5133 XX= -143.2327 YX= 139.1040 ZX= 54.6921 XY= 145.2148 YY= 57.7479 ZY= 306.6874 XZ= 72.4523 YZ= 302.9926 ZZ= -89.5100 Eigenvalues: -338.5342 -181.1379 344.6773 5 C Isotropic = 148.0601 Anisotropy = 61.9096 XX= 183.4428 YX= 4.8880 ZX= -20.8326 XY= 6.7834 YY= 134.9578 ZY= 14.8676 XZ= -17.7958 YZ= 16.8075 ZZ= 125.7798 Eigenvalues: 108.9756 145.8716 189.3332 6 C Isotropic = 179.1217 Anisotropy = 39.5099 XX= 200.0185 YX= -13.0311 ZX= -4.1064 XY= -11.2407 YY= 165.8643 ZY= -1.6228 XZ= -11.1087 YZ= 1.9183 ZZ= 171.4821 Eigenvalues: 161.4536 170.4497 205.4616 7 C Isotropic = 175.0089 Anisotropy = 34.2099 XX= 195.5812 YX= -0.2247 ZX= -8.3873 XY= 8.2265 YY= 171.1284 ZY= 8.0340 XZ= -9.3442 YZ= 5.3535 ZZ= 158.3170 Eigenvalues: 153.2249 173.9862 197.8155 8 C Isotropic = 50.7014 Anisotropy = 87.8221 XX= -26.4711 YX= 33.5921 ZX= -8.9968 XY= 32.8066 YY= 101.0336 ZY= 0.2946 XZ= -31.9270 YZ= 6.4207 ZZ= 77.5418 Eigenvalues: -38.2879 81.1427 109.2495 9 C Isotropic = 158.5481 Anisotropy = 28.7112 XX= 159.7607 YX= 3.9897 ZX= 3.2096 XY= -3.0268 YY= 177.4439 ZY= -5.5176 XZ= 2.6820 YZ= -0.6395 ZZ= 138.4397 Eigenvalues: 137.7954 160.1600 177.6889 10 O Isotropic = 158.3501 Anisotropy = 179.9662 XX= 207.1131 YX= -1.5822 ZX= 50.4637 XY= -10.5232 YY= 192.2649 ZY= -10.9044 XZ= 178.2021 YZ= -50.4989 ZZ= 75.6725 Eigenvalues: 6.5076 190.2152 278.3276 11 O Isotropic = -63.1975 Anisotropy = 557.3501 XX= -178.1733 YX= 121.6790 ZX= -59.9768 XY= 116.2818 YY= 279.2216 ZY= 25.6559 XZ= -37.1676 YZ= -12.9940 ZZ= -290.6410 Eigenvalues: -313.0879 -184.8740 308.3692 12 C Isotropic = 46.4431 Anisotropy = 90.2423 XX= 95.6256 YX= 0.2538 ZX= -13.8845 XY= -12.5336 YY= -38.0676 ZY= 23.9475 XZ= -11.3393 YZ= 38.3980 ZZ= 81.7712 Eigenvalues: -45.7543 78.4789 106.6046 13 N Isotropic = 248.0045 Anisotropy = 27.9439 XX= 244.1119 YX= -19.1791 ZX= -5.0393 XY= -20.0855 YY= 240.8407 ZY= 1.7203 XZ= -11.1338 YZ= -3.0860 ZZ= 259.0610 Eigenvalues: 221.7974 255.5824 266.6338 14 O Isotropic = 166.2295 Anisotropy = 165.2501 XX= 116.3314 YX= -124.1461 ZX= -56.8825 XY= -23.5247 YY= 218.4861 ZY= -30.6331 XZ= -71.5173 YZ= -119.5833 ZZ= 163.8711 Eigenvalues: 17.7381 204.5542 276.3962 15 O Isotropic = -55.3227 Anisotropy = 567.0011 XX= 6.9381 YX= -40.5066 ZX= -305.2026 XY= -27.1556 YY= -193.0649 ZY= 98.7799 XZ= -279.4037 YZ= 94.2628 ZZ= 20.1585 Eigenvalues: -299.2049 -189.4413 322.6780 16 H Isotropic = 29.4298 Anisotropy = 7.0204 XX= 30.4734 YX= 0.2935 ZX= -0.2973 XY= -0.5048 YY= 32.2816 ZY= -3.8186 XZ= -0.2795 YZ= -4.1006 ZZ= 25.5344 Eigenvalues: 23.6923 30.4870 34.1101 17 H Isotropic = 28.9835 Anisotropy = 6.8423 XX= 30.2264 YX= -1.2965 ZX= 0.8729 XY= -1.2953 YY= 24.6017 ZY= 3.5469 XZ= -0.0269 YZ= 3.5798 ZZ= 32.1225 Eigenvalues: 22.9279 30.4776 33.5450 18 H Isotropic = 27.2361 Anisotropy = 4.7011 XX= 29.5370 YX= 0.3627 ZX= -0.9623 XY= -0.7282 YY= 23.0679 ZY= 3.0579 XZ= -0.0626 YZ= 1.9749 ZZ= 29.1034 Eigenvalues: 22.1564 29.1818 30.3702 19 H Isotropic = 27.1987 Anisotropy = 6.8925 XX= 30.5580 YX= -1.2029 ZX= 0.7527 XY= -0.9696 YY= 30.8025 ZY= -1.5379 XZ= -0.7519 YZ= 0.2427 ZZ= 20.2357 Eigenvalues: 20.1957 29.6068 31.7937 20 H Isotropic = 29.4449 Anisotropy = 8.0362 XX= 30.4590 YX= -0.4781 ZX= 2.7230 XY= 0.0692 YY= 27.0237 ZY= 4.0456 XZ= 3.1804 YZ= 4.0057 ZZ= 30.8519 Eigenvalues: 23.9610 29.5713 34.8024 21 H Isotropic = 28.8463 Anisotropy = 7.0115 XX= 30.1014 YX= -0.2053 ZX= -1.1582 XY= 0.2761 YY= 29.6804 ZY= -4.8465 XZ= -1.8696 YZ= -4.7962 ZZ= 26.7572 Eigenvalues: 22.9780 30.0404 33.5206 22 H Isotropic = 29.7666 Anisotropy = 6.3728 XX= 33.0810 YX= -0.9004 ZX= 1.8449 XY= -0.4209 YY= 32.6985 ZY= -2.1428 XZ= 1.1245 YZ= -1.0152 ZZ= 23.5204 Eigenvalues: 23.0713 32.2134 34.0152 23 H Isotropic = 30.3977 Anisotropy = 5.8810 XX= 31.5451 YX= 1.6639 ZX= -0.9110 XY= 0.7217 YY= 25.7497 ZY= 2.6275 XZ= -0.6965 YZ= 0.5192 ZZ= 33.8984 Eigenvalues: 25.1812 31.6937 34.3184 24 H Isotropic = 28.8078 Anisotropy = 6.2385 XX= 27.0995 YX= -0.1400 ZX= -1.1320 XY= -0.1716 YY= 26.7731 ZY= -1.8165 XZ= -0.2841 YZ= -1.0819 ZZ= 32.5508 Eigenvalues: 26.2959 27.1607 32.9668 25 H Isotropic = 26.6469 Anisotropy = 13.6537 XX= 34.5327 YX= -2.7040 ZX= -4.3626 XY= -2.7347 YY= 25.4906 ZY= 1.2984 XZ= -0.9186 YZ= -0.1058 ZZ= 19.9175 Eigenvalues: 19.4525 24.7389 35.7494 26 H Isotropic = 31.6620 Anisotropy = 17.3408 XX= 37.6062 YX= -6.7940 ZX= -5.5941 XY= -6.2272 YY= 28.5650 ZY= 1.1213 XZ= -5.5825 YZ= 1.7855 ZZ= 28.8149 Eigenvalues: 24.4639 27.2995 43.2226 27 H Isotropic = 31.3046 Anisotropy = 13.9071 XX= 27.6805 YX= -1.2086 ZX= 4.4764 XY= -2.1722 YY= 27.7014 ZY= -2.4026 XZ= 4.2282 YZ= -1.8518 ZZ= 38.5319 Eigenvalues: 25.6533 27.6845 40.5760 28 H Isotropic = 26.6745 Anisotropy = 13.6248 XX= 23.7608 YX= 2.9044 ZX= -2.1535 XY= 5.5506 YY= 34.2364 ZY= 2.5892 XZ= -2.1585 YZ= 0.2297 ZZ= 22.0264 Eigenvalues: 19.6296 24.6363 35.7577 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17156 -19.16567 -19.16349 -19.12065 -19.11286 Alpha occ. eigenvalues -- -19.11105 -14.30672 -10.31433 -10.31300 -10.30886 Alpha occ. eigenvalues -- -10.23135 -10.22980 -10.19583 -10.19401 -10.18769 Alpha occ. eigenvalues -- -1.15556 -1.14878 -1.14613 -1.06490 -1.05864 Alpha occ. eigenvalues -- -1.05689 -0.93260 -0.83773 -0.81070 -0.75544 Alpha occ. eigenvalues -- -0.71852 -0.66447 -0.61271 -0.60723 -0.57137 Alpha occ. eigenvalues -- -0.54287 -0.53250 -0.52005 -0.51389 -0.49484 Alpha occ. eigenvalues -- -0.48581 -0.48518 -0.47986 -0.47381 -0.46349 Alpha occ. eigenvalues -- -0.45354 -0.43367 -0.42888 -0.41021 -0.40241 Alpha occ. eigenvalues -- -0.39189 -0.38846 -0.37538 -0.37110 -0.35970 Alpha occ. eigenvalues -- -0.34213 -0.32885 -0.32194 -0.30684 -0.29160 Alpha occ. eigenvalues -- -0.28685 -0.27928 -0.25169 Alpha virt. eigenvalues -- 0.01128 0.01840 0.02934 0.10459 0.11357 Alpha virt. eigenvalues -- 0.11825 0.13651 0.14830 0.15442 0.16960 Alpha virt. eigenvalues -- 0.17619 0.17656 0.19068 0.20167 0.20925 Alpha virt. eigenvalues -- 0.22468 0.22842 0.23719 0.25101 0.25365 Alpha virt. eigenvalues -- 0.26310 0.27553 0.28583 0.29417 0.33313 Alpha virt. eigenvalues -- 0.34238 0.36468 0.44147 0.45175 0.48417 Alpha virt. eigenvalues -- 0.66138 0.67812 0.68500 0.70726 0.71263 Alpha virt. eigenvalues -- 0.71902 0.73156 0.73827 0.76496 0.77616 Alpha virt. eigenvalues -- 0.77997 0.79048 0.80568 0.82433 0.83247 Alpha virt. eigenvalues -- 0.83391 0.84161 0.86728 0.90343 0.92984 Alpha virt. eigenvalues -- 0.94418 0.95749 0.97053 0.97938 0.98203 Alpha virt. eigenvalues -- 1.00858 1.02736 1.05182 1.05370 1.07465 Alpha virt. eigenvalues -- 1.10490 1.11144 1.11879 1.12912 1.14931 Alpha virt. eigenvalues -- 1.17093 1.26479 1.28644 1.32015 1.33290 Alpha virt. eigenvalues -- 1.35476 1.40899 1.41931 1.45326 1.45650 Alpha virt. eigenvalues -- 1.52125 1.54906 1.57846 1.59486 1.60058 Alpha virt. eigenvalues -- 1.60789 1.61700 1.62462 1.66207 1.66912 Alpha virt. eigenvalues -- 1.67359 1.68093 1.69959 1.71836 1.74653 Alpha virt. eigenvalues -- 1.85675 1.89607 1.97201 1.98170 2.00525 Alpha virt. eigenvalues -- 2.00817 2.02539 2.04211 2.06185 2.06725 Alpha virt. eigenvalues -- 2.07075 2.08994 2.13386 2.19062 2.19230 Alpha virt. eigenvalues -- 2.20612 2.21997 2.23307 2.26424 2.26907 Alpha virt. eigenvalues -- 2.27303 2.31607 2.39552 2.41620 2.44517 Alpha virt. eigenvalues -- 2.47018 2.48781 2.50597 2.55824 2.57819 Alpha virt. eigenvalues -- 2.58313 2.59484 2.61778 2.63213 2.64533 Alpha virt. eigenvalues -- 2.66216 2.68040 2.69603 2.77162 2.77819 Alpha virt. eigenvalues -- 2.85058 2.85467 2.86806 2.87926 2.92681 Alpha virt. eigenvalues -- 2.96477 3.15942 3.17574 3.38533 3.39320 Alpha virt. eigenvalues -- 3.41361 3.45150 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.692966 2 O -0.552210 3 C -0.390734 4 O -0.504882 5 C -0.036026 6 C -0.394902 7 C -0.301264 8 C 0.643014 9 C -0.177035 10 O -0.473489 11 O -0.498554 12 C 0.653550 13 N -0.477415 14 O -0.470419 15 O -0.499604 16 H 0.205242 17 H 0.225725 18 H 0.174268 19 H 0.196801 20 H 0.206715 21 H 0.229135 22 H 0.192860 23 H 0.174020 24 H 0.212587 25 H 0.281821 26 H 0.200086 27 H 0.202427 28 H 0.285316 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.692966 2 O -0.552210 3 C 0.040233 4 O -0.504882 5 C 0.335043 6 C 0.040948 7 C 0.065616 8 C 0.643014 9 C 0.035552 10 O -0.191668 11 O -0.498554 12 C 0.653550 13 N -0.074902 14 O -0.185103 15 O -0.499604 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6336.7988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6105 Y= 0.5531 Z= -0.6926 Tot= 1.0762 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H13N1O6\MILO\23-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\O_succinyl_L_homoser ine_4349\\0,1\C,0,1.1568414475,-0.2562804466,0.4979486042\O,0,0.126800 2861,0.019141578,1.3267621364\C,0,1.776194354,-1.5966539103,0.84081949 05\O,0,1.5171957862,0.4692218276,-0.4059715788\C,0,-0.5890712457,1.254 6305547,1.0911274873\C,0,3.1503826044,-1.7747753993,0.2005485877\C,0,- 1.6589397253,1.0668016301,0.0185466678\C,0,3.6201975214,-3.2110545497, 0.2433507098\C,0,-2.5091949465,2.343466721,-0.162885971\O,0,4.93647723 37,-3.3115258069,-0.065331745\O,0,2.9352268572,-4.1782135589,0.4968249 412\C,0,-3.4858928732,2.1404325871,-1.3247900076\N,0,-3.1814748012,2.6 956058712,1.083711722\O,0,-2.8590660919,2.1192323216,-2.524319114\O,0, -4.6828318643,1.9953815411,-1.2039067308\H,0,1.8165914134,-1.706597169 9,1.9291603309\H,0,1.0985015968,-2.3852918461,0.491151635\H,0,0.125237 0134,2.0288827995,0.7978460468\H,0,-1.0386212532,1.512489148,2.0493345 446\H,0,3.9060597099,-1.1389988509,0.6741237664\H,0,3.1184267642,-1.45 71751602,-0.8489437074\H,0,-1.1832416558,0.8086624224,-0.9320599898\H, 0,-2.3138708338,0.2331028102,0.3049233851\H,0,-1.8371673591,3.16523087 76,-0.440621046\H,0,5.1466005253,-4.2642443599,-0.0425577864\H,0,-3.60 71239506,3.6168424173,0.9909867016\H,0,-3.9654000409,2.0554465,1.21578 59819\H,0,-3.5491887979,1.9571029709,-3.1955686018\\Version=IA64L-G03R evC.02\State=1-A\HF=-813.4742409\RMSD=9.330e-09\Dipole=-0.0399963,0.29 16121,-0.3043706\PG=C01 [X(C8H13N1O6)]\\@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 40.7 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 11:23:58 2006.