Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3355.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------ muco_inositol_8908 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0973 -1.4543 -0.1461 C 1.2989 -0.8153 -0.3989 C -1.2835 -0.4707 -0.373 C -1.0745 0.9187 0.2921 C 1.4741 0.5779 0.265 C 0.3019 1.537 -0.0847 O 2.3416 -1.6819 0.0484 O 1.6078 0.4346 1.6796 O -0.2357 -2.5794 -1.0135 O 0.3495 1.8584 -1.4761 O -2.4881 -1.0757 0.0966 O -1.2126 0.8108 1.7092 H -0.1366 -1.8238 0.8828 H 1.4321 -0.6937 -1.4779 H -1.4045 -0.3144 -1.4486 H -1.8677 1.5952 -0.0403 H 2.4104 1.0214 -0.0866 H 0.4366 2.4832 0.4462 H 2.2077 -2.5328 -0.4181 H 1.7318 1.3419 2.0294 H -1.1352 -2.9357 -0.8607 H -0.3749 2.5 -1.6319 H -3.1993 -0.4183 -0.054 H -1.0828 1.7168 2.0609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5562 estimate D2E/DX2 ! ! R2 R(1,3) 1.5576 estimate D2E/DX2 ! ! R3 R(1,9) 1.4274 estimate D2E/DX2 ! ! R4 R(1,13) 1.0939 estimate D2E/DX2 ! ! R5 R(2,5) 1.5532 estimate D2E/DX2 ! ! R6 R(2,7) 1.4277 estimate D2E/DX2 ! ! R7 R(2,14) 1.094 estimate D2E/DX2 ! ! R8 R(3,4) 1.5545 estimate D2E/DX2 ! ! R9 R(3,11) 1.4274 estimate D2E/DX2 ! ! R10 R(3,15) 1.0936 estimate D2E/DX2 ! ! R11 R(4,6) 1.5552 estimate D2E/DX2 ! ! R12 R(4,12) 1.4279 estimate D2E/DX2 ! ! R13 R(4,16) 1.0942 estimate D2E/DX2 ! ! R14 R(5,6) 1.5544 estimate D2E/DX2 ! ! R15 R(5,8) 1.4281 estimate D2E/DX2 ! ! R16 R(5,17) 1.0941 estimate D2E/DX2 ! ! R17 R(6,10) 1.4288 estimate D2E/DX2 ! ! R18 R(6,18) 1.0933 estimate D2E/DX2 ! ! R19 R(7,19) 0.9796 estimate D2E/DX2 ! ! R20 R(8,20) 0.9803 estimate D2E/DX2 ! ! R21 R(9,21) 0.9795 estimate D2E/DX2 ! ! R22 R(10,22) 0.9801 estimate D2E/DX2 ! ! R23 R(11,23) 0.9801 estimate D2E/DX2 ! ! R24 R(12,24) 0.9805 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.598 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.1765 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.8883 estimate D2E/DX2 ! ! A4 A(3,1,9) 109.5967 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.8417 estimate D2E/DX2 ! ! A6 A(9,1,13) 107.5679 estimate D2E/DX2 ! ! A7 A(1,2,5) 113.584 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.8012 estimate D2E/DX2 ! ! A9 A(1,2,14) 108.3678 estimate D2E/DX2 ! ! A10 A(5,2,7) 109.1574 estimate D2E/DX2 ! ! A11 A(5,2,14) 107.9478 estimate D2E/DX2 ! ! A12 A(7,2,14) 106.712 estimate D2E/DX2 ! ! A13 A(1,3,4) 113.5598 estimate D2E/DX2 ! ! A14 A(1,3,11) 109.0931 estimate D2E/DX2 ! ! A15 A(1,3,15) 108.5295 estimate D2E/DX2 ! ! A16 A(4,3,11) 110.5805 estimate D2E/DX2 ! ! A17 A(4,3,15) 107.9352 estimate D2E/DX2 ! ! A18 A(11,3,15) 106.9038 estimate D2E/DX2 ! ! A19 A(3,4,6) 111.7566 estimate D2E/DX2 ! ! A20 A(3,4,12) 110.1254 estimate D2E/DX2 ! ! A21 A(3,4,16) 108.9748 estimate D2E/DX2 ! ! A22 A(6,4,12) 110.8599 estimate D2E/DX2 ! ! A23 A(6,4,16) 108.7934 estimate D2E/DX2 ! ! A24 A(12,4,16) 106.1463 estimate D2E/DX2 ! ! A25 A(2,5,6) 111.853 estimate D2E/DX2 ! ! A26 A(2,5,8) 110.1176 estimate D2E/DX2 ! ! A27 A(2,5,17) 108.8309 estimate D2E/DX2 ! ! A28 A(6,5,8) 110.8152 estimate D2E/DX2 ! ! A29 A(6,5,17) 108.8413 estimate D2E/DX2 ! ! A30 A(8,5,17) 106.1937 estimate D2E/DX2 ! ! A31 A(4,6,5) 111.5669 estimate D2E/DX2 ! ! A32 A(4,6,10) 110.7838 estimate D2E/DX2 ! ! A33 A(4,6,18) 109.6006 estimate D2E/DX2 ! ! A34 A(5,6,10) 109.4356 estimate D2E/DX2 ! ! A35 A(5,6,18) 109.3808 estimate D2E/DX2 ! ! A36 A(10,6,18) 105.9081 estimate D2E/DX2 ! ! A37 A(2,7,19) 106.1542 estimate D2E/DX2 ! ! A38 A(5,8,20) 105.8091 estimate D2E/DX2 ! ! A39 A(1,9,21) 106.3182 estimate D2E/DX2 ! ! A40 A(6,10,22) 106.106 estimate D2E/DX2 ! ! A41 A(3,11,23) 106.1117 estimate D2E/DX2 ! ! A42 A(4,12,24) 105.864 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 46.4692 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 169.7595 estimate D2E/DX2 ! ! D3 D(3,1,2,14) -73.4801 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 168.3839 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -68.3258 estimate D2E/DX2 ! ! D6 D(9,1,2,14) 48.4346 estimate D2E/DX2 ! ! D7 D(13,1,2,5) -74.9939 estimate D2E/DX2 ! ! D8 D(13,1,2,7) 48.2964 estimate D2E/DX2 ! ! D9 D(13,1,2,14) 165.0568 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -46.5059 estimate D2E/DX2 ! ! D11 D(2,1,3,11) -170.3373 estimate D2E/DX2 ! ! D12 D(2,1,3,15) 73.5249 estimate D2E/DX2 ! ! D13 D(9,1,3,4) -167.6282 estimate D2E/DX2 ! ! D14 D(9,1,3,11) 68.5403 estimate D2E/DX2 ! ! D15 D(9,1,3,15) -47.5975 estimate D2E/DX2 ! ! D16 D(13,1,3,4) 74.9832 estimate D2E/DX2 ! ! D17 D(13,1,3,11) -48.8482 estimate D2E/DX2 ! ! D18 D(13,1,3,15) -164.9861 estimate D2E/DX2 ! ! D19 D(2,1,9,21) -177.5755 estimate D2E/DX2 ! ! D20 D(3,1,9,21) -53.233 estimate D2E/DX2 ! ! D21 D(13,1,9,21) 64.9507 estimate D2E/DX2 ! ! D22 D(1,2,5,6) -50.9741 estimate D2E/DX2 ! ! D23 D(1,2,5,8) 72.7123 estimate D2E/DX2 ! ! D24 D(1,2,5,17) -171.2654 estimate D2E/DX2 ! ! D25 D(7,2,5,6) -175.1592 estimate D2E/DX2 ! ! D26 D(7,2,5,8) -51.4728 estimate D2E/DX2 ! ! D27 D(7,2,5,17) 64.5495 estimate D2E/DX2 ! ! D28 D(14,2,5,6) 69.2132 estimate D2E/DX2 ! ! D29 D(14,2,5,8) -167.1004 estimate D2E/DX2 ! ! D30 D(14,2,5,17) -51.0781 estimate D2E/DX2 ! ! D31 D(1,2,7,19) 56.1027 estimate D2E/DX2 ! ! D32 D(5,2,7,19) -178.0904 estimate D2E/DX2 ! ! D33 D(14,2,7,19) -61.673 estimate D2E/DX2 ! ! D34 D(1,3,4,6) 50.9971 estimate D2E/DX2 ! ! D35 D(1,3,4,12) -72.6843 estimate D2E/DX2 ! ! D36 D(1,3,4,16) 171.2632 estimate D2E/DX2 ! ! D37 D(11,3,4,6) 174.0155 estimate D2E/DX2 ! ! D38 D(11,3,4,12) 50.3341 estimate D2E/DX2 ! ! D39 D(11,3,4,16) -65.7183 estimate D2E/DX2 ! ! D40 D(15,3,4,6) -69.37 estimate D2E/DX2 ! ! D41 D(15,3,4,12) 166.9486 estimate D2E/DX2 ! ! D42 D(15,3,4,16) 50.8962 estimate D2E/DX2 ! ! D43 D(1,3,11,23) 179.1748 estimate D2E/DX2 ! ! D44 D(4,3,11,23) 53.5988 estimate D2E/DX2 ! ! D45 D(15,3,11,23) -63.6527 estimate D2E/DX2 ! ! D46 D(3,4,6,5) -55.4305 estimate D2E/DX2 ! ! D47 D(3,4,6,10) 66.7587 estimate D2E/DX2 ! ! D48 D(3,4,6,18) -176.731 estimate D2E/DX2 ! ! D49 D(12,4,6,5) 67.8357 estimate D2E/DX2 ! ! D50 D(12,4,6,10) -169.975 estimate D2E/DX2 ! ! D51 D(12,4,6,18) -53.4647 estimate D2E/DX2 ! ! D52 D(16,4,6,5) -175.8029 estimate D2E/DX2 ! ! D53 D(16,4,6,10) -53.6136 estimate D2E/DX2 ! ! D54 D(16,4,6,18) 62.8967 estimate D2E/DX2 ! ! D55 D(3,4,12,24) -179.2095 estimate D2E/DX2 ! ! D56 D(6,4,12,24) 56.5893 estimate D2E/DX2 ! ! D57 D(16,4,12,24) -61.3951 estimate D2E/DX2 ! ! D58 D(2,5,6,4) 55.4355 estimate D2E/DX2 ! ! D59 D(2,5,6,10) -67.5263 estimate D2E/DX2 ! ! D60 D(2,5,6,18) 176.8636 estimate D2E/DX2 ! ! D61 D(8,5,6,4) -67.8573 estimate D2E/DX2 ! ! D62 D(8,5,6,10) 169.1808 estimate D2E/DX2 ! ! D63 D(8,5,6,18) 53.5708 estimate D2E/DX2 ! ! D64 D(17,5,6,4) 175.7208 estimate D2E/DX2 ! ! D65 D(17,5,6,10) 52.7589 estimate D2E/DX2 ! ! D66 D(17,5,6,18) -62.8512 estimate D2E/DX2 ! ! D67 D(2,5,8,20) 178.8942 estimate D2E/DX2 ! ! D68 D(6,5,8,20) -56.8182 estimate D2E/DX2 ! ! D69 D(17,5,8,20) 61.2276 estimate D2E/DX2 ! ! D70 D(4,6,10,22) 59.6562 estimate D2E/DX2 ! ! D71 D(5,6,10,22) -176.9182 estimate D2E/DX2 ! ! D72 D(18,6,10,22) -59.1123 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556150 0.000000 3 C 1.557570 2.605419 0.000000 4 C 2.603472 3.019481 1.554500 0.000000 5 C 2.601565 1.553211 3.018437 2.571428 0.000000 6 C 3.018444 2.574111 2.574387 1.555233 1.554418 7 O 2.457207 1.427689 3.845248 4.300262 2.430261 8 O 3.131851 2.444960 3.659556 3.058471 1.428112 9 O 1.427371 2.417598 2.440234 3.826863 3.811367 10 O 3.597570 3.034863 3.050938 2.457101 2.436357 11 O 2.432728 3.828145 1.427449 2.452370 4.296717 12 O 3.133163 3.660044 2.445982 1.427896 3.059136 13 H 1.093942 2.172668 2.173314 2.958021 2.957058 14 H 2.165934 1.093970 2.940241 3.466378 2.157876 15 H 2.169021 2.942982 1.093611 2.158581 3.466837 16 H 3.527741 3.995805 2.172538 1.094216 3.506527 17 H 3.524371 2.169431 3.994156 3.506920 1.094062 18 H 4.017434 3.512529 3.515019 2.180557 2.177018 19 H 2.559330 1.943217 4.054968 4.815607 3.268218 20 H 3.987122 3.276821 4.260174 3.327556 1.939900 21 H 1.944848 3.261012 2.517155 4.023560 4.518964 22 H 4.233338 3.913197 3.351931 2.586837 3.272843 23 H 3.271725 4.528837 1.942884 2.534192 4.789034 24 H 3.987221 4.258479 3.278613 1.940538 3.325671 6 7 8 9 10 6 C 0.000000 7 O 3.813058 0.000000 8 O 2.456301 2.771073 0.000000 9 O 4.253990 2.928415 4.442463 0.000000 10 O 1.428831 4.338927 3.683608 4.500059 0.000000 11 O 3.826640 4.867834 4.643629 2.926900 4.374277 12 O 2.457469 4.648026 2.845533 4.456555 3.699156 13 H 3.524672 2.618747 2.962801 2.043699 4.399920 14 H 2.862583 2.033057 3.357639 2.559900 2.772227 15 H 2.863513 4.259616 4.406880 2.585659 2.792549 16 H 2.170835 5.335303 4.047734 4.586701 2.654576 17 H 2.170626 2.707543 2.026811 4.563633 2.622706 18 H 1.093295 4.597317 2.662658 5.311556 2.023166 19 H 4.506274 0.979583 3.683163 2.515328 4.884149 20 H 2.559706 3.666004 0.980270 5.339184 3.803427 21 H 4.761563 3.806129 5.033497 0.979489 5.056327 22 H 1.944031 5.262230 4.377557 5.118799 0.980143 23 H 4.010304 5.684078 5.180832 3.791295 4.449687 24 H 2.559946 5.227603 3.004789 5.350406 3.818626 11 12 13 14 15 11 O 0.000000 12 O 2.790387 0.000000 13 H 2.589849 2.963415 0.000000 14 H 4.241809 4.406310 3.051369 0.000000 15 H 2.035045 3.357767 3.053078 2.861997 0.000000 16 H 2.745422 2.026127 3.941875 4.265494 2.417527 17 H 5.331669 4.049121 3.939811 2.415441 4.265310 18 H 4.619725 2.666824 4.366855 3.845241 3.847919 19 H 4.943541 5.234837 2.773223 2.259872 4.362478 20 H 5.233360 3.009001 3.850619 4.066281 4.967514 21 H 2.491257 4.543857 2.296370 3.463889 2.699882 22 H 4.498773 3.836416 5.007569 3.672694 3.002419 23 H 0.980133 2.926865 3.497593 4.853164 2.275305 24 H 3.692072 0.980498 3.849554 4.965716 4.067660 16 17 18 19 20 16 H 0.000000 17 H 4.316657 0.000000 18 H 2.516948 2.513289 0.000000 19 H 5.813089 3.575377 5.389255 0.000000 20 H 4.159834 2.245145 2.342356 4.607606 0.000000 21 H 4.662474 5.369278 5.791634 3.396057 5.905102 22 H 2.362267 3.511710 2.230989 5.785517 4.380011 23 H 2.414027 5.791592 4.678533 5.817158 5.635123 24 H 2.246307 4.159060 2.345890 5.918778 2.839633 21 22 23 24 21 H 0.000000 22 H 5.542530 0.000000 23 H 3.353890 4.357003 0.000000 24 H 5.494019 3.840742 3.675735 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039303 0.821582 -0.127922 2 6 0 1.290951 -0.647118 0.320628 3 6 0 -0.358076 1.369772 0.287823 4 6 0 -1.525427 0.388747 -0.014425 5 6 0 0.102894 -1.601146 0.019272 6 6 0 -1.243781 -1.033340 0.548685 7 8 0 2.474483 -1.166694 -0.285663 8 8 0 0.026978 -1.863522 -1.382477 9 8 0 2.062443 1.641131 0.436801 10 8 0 -1.224603 -1.018323 1.977308 11 8 0 -0.577784 2.624680 -0.356027 12 8 0 -1.774141 0.339124 -1.419618 13 1 0 1.132332 0.880340 -1.216317 14 1 0 1.462357 -0.653029 1.401070 15 1 0 -0.349799 1.561869 1.364399 16 1 0 -2.441556 0.774078 0.443327 17 1 0 0.293344 -2.565175 0.500259 18 1 0 -2.057388 -1.707120 0.266979 19 1 0 3.197381 -0.551634 -0.043377 20 1 0 -0.726044 -2.480341 -1.498321 21 1 0 1.856267 2.561030 0.170952 22 1 0 -2.108689 -0.701464 2.257792 23 1 0 -1.469009 2.921555 -0.076308 24 1 0 -2.523390 -0.282266 -1.537415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9768680 0.9650273 0.6883385 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 839.6226319346 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.113413256 A.U. after 13 cycles Convg = 0.7323D-08 -V/T = 2.0089 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16570 -19.15277 -19.15238 -19.14261 -19.14204 Alpha occ. eigenvalues -- -19.13099 -10.25352 -10.24963 -10.24220 -10.24150 Alpha occ. eigenvalues -- -10.23407 -10.23030 -1.04477 -1.03232 -1.02054 Alpha occ. eigenvalues -- -1.01825 -1.00650 -0.99318 -0.79208 -0.72421 Alpha occ. eigenvalues -- -0.71943 -0.62904 -0.61754 -0.56333 -0.53888 Alpha occ. eigenvalues -- -0.53013 -0.51766 -0.50768 -0.48348 -0.47893 Alpha occ. eigenvalues -- -0.45578 -0.44862 -0.42738 -0.40524 -0.40300 Alpha occ. eigenvalues -- -0.39880 -0.38425 -0.36012 -0.34002 -0.33768 Alpha occ. eigenvalues -- -0.32732 -0.31350 -0.30639 -0.28691 -0.26694 Alpha occ. eigenvalues -- -0.26140 -0.25324 -0.24659 Alpha virt. eigenvalues -- 0.03608 0.04082 0.06226 0.08353 0.09380 Alpha virt. eigenvalues -- 0.10405 0.13762 0.14084 0.14858 0.16094 Alpha virt. eigenvalues -- 0.17085 0.18613 0.19732 0.20067 0.20934 Alpha virt. eigenvalues -- 0.20973 0.21258 0.24490 0.24829 0.26901 Alpha virt. eigenvalues -- 0.28649 0.30925 0.31475 0.33719 0.53754 Alpha virt. eigenvalues -- 0.55152 0.55733 0.57348 0.57785 0.58625 Alpha virt. eigenvalues -- 0.60080 0.62941 0.65265 0.66579 0.67001 Alpha virt. eigenvalues -- 0.70079 0.71155 0.71887 0.72434 0.75495 Alpha virt. eigenvalues -- 0.76241 0.78891 0.79319 0.80545 0.81744 Alpha virt. eigenvalues -- 0.83654 0.84459 0.86348 0.86807 0.87855 Alpha virt. eigenvalues -- 0.89427 0.90559 0.91095 0.94898 0.96216 Alpha virt. eigenvalues -- 0.96851 0.97893 0.99224 1.00262 1.01417 Alpha virt. eigenvalues -- 1.01545 1.04137 1.04933 1.07335 1.09260 Alpha virt. eigenvalues -- 1.11508 1.13351 1.16943 1.22223 1.24348 Alpha virt. eigenvalues -- 1.24692 1.26898 1.30648 1.33212 1.33812 Alpha virt. eigenvalues -- 1.34642 1.37385 1.39270 1.45954 1.47087 Alpha virt. eigenvalues -- 1.50775 1.51318 1.56472 1.58635 1.61171 Alpha virt. eigenvalues -- 1.62078 1.64893 1.66356 1.69435 1.74010 Alpha virt. eigenvalues -- 1.75152 1.78349 1.78865 1.80037 1.81707 Alpha virt. eigenvalues -- 1.82356 1.84029 1.87603 1.88280 1.89605 Alpha virt. eigenvalues -- 1.89817 1.92977 1.93791 1.95540 1.96424 Alpha virt. eigenvalues -- 1.98824 2.03837 2.08401 2.10119 2.10354 Alpha virt. eigenvalues -- 2.13896 2.15622 2.15905 2.18340 2.20702 Alpha virt. eigenvalues -- 2.22261 2.22925 2.29610 2.31081 2.35180 Alpha virt. eigenvalues -- 2.36718 2.38978 2.41853 2.42866 2.44568 Alpha virt. eigenvalues -- 2.46824 2.51092 2.51459 2.52255 2.54842 Alpha virt. eigenvalues -- 2.57341 2.63599 2.65824 2.68179 2.69697 Alpha virt. eigenvalues -- 2.74492 2.77185 2.86113 2.88127 2.91256 Alpha virt. eigenvalues -- 2.94505 2.97743 3.05022 3.07572 3.64651 Alpha virt. eigenvalues -- 3.74563 3.81899 3.87929 3.92925 3.94168 Alpha virt. eigenvalues -- 4.29435 4.38027 4.40781 4.60927 4.70661 Alpha virt. eigenvalues -- 4.72478 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.107562 2 C 0.129601 3 C 0.117357 4 C 0.082021 5 C 0.124473 6 C 0.067183 7 O -0.634472 8 O -0.602116 9 O -0.659201 10 O -0.623273 11 O -0.635548 12 O -0.598502 13 H 0.166272 14 H 0.143667 15 H 0.131682 16 H 0.087234 17 H 0.140081 18 H 0.096023 19 H 0.403042 20 H 0.380164 21 H 0.408010 22 H 0.392692 23 H 0.394060 24 H 0.381988 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.273834 2 C 0.273268 3 C 0.249039 4 C 0.169255 5 C 0.264555 6 C 0.163205 7 O -0.231430 8 O -0.221952 9 O -0.251191 10 O -0.230580 11 O -0.241488 12 O -0.216514 13 H 0.000000 14 H 0.000000 15 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1897.9239 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1881 Y= 0.2751 Z= 2.0078 Tot= 5.5699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.016418240 RMS 0.004579132 Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00385 0.00394 0.00493 0.01310 0.01320 Eigenvalues --- 0.01323 0.01326 0.01329 0.01330 0.02078 Eigenvalues --- 0.02099 0.04034 0.04158 0.04235 0.04449 Eigenvalues --- 0.04620 0.04625 0.04681 0.05436 0.05589 Eigenvalues --- 0.05990 0.06558 0.07003 0.07063 0.07337 Eigenvalues --- 0.07429 0.07505 0.10611 0.10913 0.11091 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16794 0.17022 0.17074 0.18036 Eigenvalues --- 0.18080 0.19962 0.25719 0.25835 0.26281 Eigenvalues --- 0.27149 0.27173 0.27328 0.34330 0.34347 Eigenvalues --- 0.34358 0.34361 0.34399 0.34435 0.41158 Eigenvalues --- 0.41262 0.41293 0.41323 0.41358 0.41369 Eigenvalues --- 0.51288 0.51332 0.51357 0.51359 0.51466 Eigenvalues --- 0.514841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.720D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.032D-02. Angle between NR and scaled steps= 50.86 degrees. Angle between quadratic step and forces= 34.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04683142 RMS(Int)= 0.00092244 Iteration 2 RMS(Cart)= 0.00111321 RMS(Int)= 0.00023679 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00023679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94070 -0.01353 0.00000 -0.04558 -0.04553 2.89517 R2 2.94338 -0.01571 0.00000 -0.05066 -0.05070 2.89268 R3 2.69734 0.00099 0.00000 0.00213 0.00213 2.69947 R4 2.06725 0.00263 0.00000 0.00669 0.00669 2.07394 R5 2.93514 -0.01642 0.00000 -0.04982 -0.04975 2.88540 R6 2.69794 -0.00521 0.00000 -0.01124 -0.01124 2.68671 R7 2.06730 0.00387 0.00000 0.00983 0.00983 2.07714 R8 2.93758 -0.01175 0.00000 -0.03714 -0.03721 2.90037 R9 2.69749 0.00177 0.00000 0.00381 0.00381 2.70130 R10 2.06663 0.00404 0.00000 0.01025 0.01025 2.07688 R11 2.93896 -0.00534 0.00000 -0.01282 -0.01287 2.92609 R12 2.69833 -0.00151 0.00000 -0.00325 -0.00325 2.69508 R13 2.06777 0.00915 0.00000 0.02325 0.02325 2.09101 R14 2.93742 -0.00810 0.00000 -0.02373 -0.02369 2.91373 R15 2.69874 -0.00155 0.00000 -0.00334 -0.00334 2.69540 R16 2.06748 0.00369 0.00000 0.00937 0.00937 2.07684 R17 2.70010 0.00239 0.00000 0.00517 0.00517 2.70527 R18 2.06603 0.00787 0.00000 0.01995 0.01995 2.08598 R19 1.85114 -0.00801 0.00000 -0.01418 -0.01418 1.83697 R20 1.85244 -0.00993 0.00000 -0.01762 -0.01762 1.83482 R21 1.85097 -0.00809 0.00000 -0.01431 -0.01431 1.83666 R22 1.85220 -0.00925 0.00000 -0.01640 -0.01640 1.83580 R23 1.85218 -0.00990 0.00000 -0.01755 -0.01755 1.83463 R24 1.85287 -0.01005 0.00000 -0.01785 -0.01785 1.83502 A1 1.98266 -0.00071 0.00000 -0.00438 -0.00477 1.97788 A2 1.88804 -0.00664 0.00000 -0.03838 -0.03837 1.84967 A3 1.90046 0.00197 0.00000 0.00535 0.00562 1.90608 A4 1.91282 0.00255 0.00000 0.00267 0.00216 1.91499 A5 1.89965 -0.00008 0.00000 0.00626 0.00621 1.90586 A6 1.87741 0.00313 0.00000 0.03056 0.03053 1.90794 A7 1.98241 0.00249 0.00000 0.00311 0.00303 1.98545 A8 1.93385 -0.00015 0.00000 -0.00535 -0.00538 1.92847 A9 1.89138 -0.00274 0.00000 -0.01249 -0.01255 1.87883 A10 1.90516 -0.00311 0.00000 -0.01501 -0.01505 1.89011 A11 1.88404 -0.00082 0.00000 -0.00611 -0.00606 1.87798 A12 1.86248 0.00449 0.00000 0.03843 0.03849 1.90096 A13 1.98199 0.00234 0.00000 0.00176 0.00187 1.98386 A14 1.90403 -0.00829 0.00000 -0.04704 -0.04678 1.85725 A15 1.89420 -0.00239 0.00000 -0.01791 -0.01775 1.87645 A16 1.92999 0.00559 0.00000 0.03075 0.03046 1.96045 A17 1.88383 -0.00158 0.00000 -0.00416 -0.00471 1.87911 A18 1.86582 0.00448 0.00000 0.03900 0.03830 1.90413 A19 1.95052 -0.00460 0.00000 -0.01987 -0.01999 1.93053 A20 1.92205 -0.00498 0.00000 -0.03129 -0.03080 1.89125 A21 1.90197 0.00068 0.00000 -0.00785 -0.00787 1.89410 A22 1.93487 0.00666 0.00000 0.03528 0.03480 1.96967 A23 1.89880 0.00010 0.00000 -0.00714 -0.00777 1.89103 A24 1.85260 0.00249 0.00000 0.03322 0.03286 1.88547 A25 1.95220 -0.00238 0.00000 -0.01537 -0.01538 1.93682 A26 1.92191 -0.00461 0.00000 -0.02595 -0.02584 1.89607 A27 1.89946 -0.00001 0.00000 -0.01176 -0.01174 1.88772 A28 1.93409 0.00350 0.00000 0.01602 0.01549 1.94958 A29 1.89964 -0.00033 0.00000 -0.00494 -0.00551 1.89413 A30 1.85343 0.00416 0.00000 0.04487 0.04475 1.89818 A31 1.94721 0.00245 0.00000 0.02141 0.02117 1.96838 A32 1.93354 0.00119 0.00000 -0.00199 -0.00188 1.93166 A33 1.91289 -0.00163 0.00000 -0.00991 -0.00989 1.90300 A34 1.91001 -0.00592 0.00000 -0.04146 -0.04128 1.86874 A35 1.90905 -0.00150 0.00000 -0.01445 -0.01417 1.89489 A36 1.84845 0.00550 0.00000 0.04722 0.04705 1.89550 A37 1.85274 -0.00350 0.00000 -0.01662 -0.01662 1.83612 A38 1.84672 0.00448 0.00000 0.02131 0.02131 1.86803 A39 1.85560 -0.00130 0.00000 -0.00617 -0.00617 1.84943 A40 1.85190 0.00477 0.00000 0.02266 0.02266 1.87456 A41 1.85200 0.00579 0.00000 0.02751 0.02751 1.87951 A42 1.84768 0.00486 0.00000 0.02308 0.02308 1.87076 D1 0.81104 0.00278 0.00000 0.04126 0.04118 0.85222 D2 2.96286 0.00041 0.00000 0.01963 0.01953 2.98240 D3 -1.28247 0.00413 0.00000 0.05567 0.05554 -1.22693 D4 2.93885 0.00078 0.00000 0.01418 0.01434 2.95319 D5 -1.19251 -0.00159 0.00000 -0.00744 -0.00730 -1.19981 D6 0.84534 0.00214 0.00000 0.02860 0.02870 0.87405 D7 -1.30889 0.00193 0.00000 0.03231 0.03236 -1.27653 D8 0.84293 -0.00044 0.00000 0.01069 0.01072 0.85365 D9 2.88078 0.00328 0.00000 0.04673 0.04673 2.92751 D10 -0.81168 -0.00357 0.00000 -0.04134 -0.04127 -0.85295 D11 -2.97295 -0.00623 0.00000 -0.04698 -0.04695 -3.01990 D12 1.28325 -0.00574 0.00000 -0.05796 -0.05822 1.22503 D13 -2.92566 0.00360 0.00000 0.00904 0.00923 -2.91644 D14 1.19625 0.00094 0.00000 0.00339 0.00354 1.19979 D15 -0.83073 0.00143 0.00000 -0.00759 -0.00772 -0.83846 D16 1.30870 -0.00158 0.00000 -0.03290 -0.03279 1.27592 D17 -0.85256 -0.00423 0.00000 -0.03854 -0.03848 -0.89104 D18 -2.87955 -0.00375 0.00000 -0.04952 -0.04974 -2.92929 D19 -3.09928 0.00067 0.00000 -0.00047 -0.00066 -3.09994 D20 -0.92909 -0.00293 0.00000 -0.02934 -0.02944 -0.95853 D21 1.13360 0.00018 0.00000 -0.00286 -0.00257 1.13103 D22 -0.88967 0.00057 0.00000 -0.00478 -0.00481 -0.89447 D23 1.26907 0.00005 0.00000 -0.01385 -0.01371 1.25536 D24 -2.98915 0.00248 0.00000 0.01885 0.01887 -2.97028 D25 -3.05710 0.00135 0.00000 0.01144 0.01138 -3.04573 D26 -0.89837 0.00083 0.00000 0.00237 0.00247 -0.89590 D27 1.12660 0.00326 0.00000 0.03507 0.03505 1.16165 D28 1.20800 -0.00188 0.00000 -0.02279 -0.02284 1.18516 D29 -2.91645 -0.00239 0.00000 -0.03186 -0.03175 -2.94820 D30 -0.89148 0.00003 0.00000 0.00085 0.00083 -0.89065 D31 0.97918 -0.00097 0.00000 -0.00190 -0.00192 0.97725 D32 -3.10826 -0.00012 0.00000 -0.01247 -0.01236 -3.12063 D33 -1.07640 -0.00025 0.00000 -0.00662 -0.00670 -1.08310 D34 0.89007 0.00034 0.00000 0.00370 0.00378 0.89385 D35 -1.26858 -0.00139 0.00000 -0.00505 -0.00519 -1.27377 D36 2.98911 -0.00198 0.00000 -0.02295 -0.02300 2.96611 D37 3.03714 -0.00457 0.00000 -0.03330 -0.03326 3.00388 D38 0.87850 -0.00630 0.00000 -0.04206 -0.04223 0.83626 D39 -1.14700 -0.00689 0.00000 -0.05995 -0.06005 -1.20705 D40 -1.21074 0.00298 0.00000 0.02805 0.02813 -1.18261 D41 2.91380 0.00125 0.00000 0.01930 0.01916 2.93296 D42 0.88831 0.00065 0.00000 0.00140 0.00134 0.88965 D43 3.12719 0.00206 0.00000 0.00756 0.00773 3.13492 D44 0.93548 0.00108 0.00000 0.01734 0.01807 0.95355 D45 -1.11095 -0.00262 0.00000 -0.01673 -0.01763 -1.12858 D46 -0.96745 0.00205 0.00000 0.01696 0.01713 -0.95032 D47 1.16516 -0.00300 0.00000 -0.02266 -0.02248 1.14268 D48 -3.08454 0.00343 0.00000 0.02783 0.02795 -3.05658 D49 1.18396 -0.00285 0.00000 -0.01212 -0.01227 1.17168 D50 -2.96662 -0.00789 0.00000 -0.05173 -0.05188 -3.01850 D51 -0.93313 -0.00146 0.00000 -0.00125 -0.00144 -0.93458 D52 -3.06834 0.00402 0.00000 0.04396 0.04390 -3.02444 D53 -0.93573 -0.00102 0.00000 0.00434 0.00429 -0.93144 D54 1.09775 0.00541 0.00000 0.05483 0.05473 1.15248 D55 -3.12780 -0.00193 0.00000 -0.01281 -0.01286 -3.14066 D56 0.98767 0.00281 0.00000 0.01005 0.01079 0.99846 D57 -1.07155 -0.00230 0.00000 -0.01957 -0.02026 -1.09181 D58 0.96753 -0.00170 0.00000 -0.01519 -0.01533 0.95220 D59 -1.17856 -0.00072 0.00000 0.00188 0.00188 -1.17668 D60 3.08685 -0.00317 0.00000 -0.02346 -0.02375 3.06310 D61 -1.18433 0.00342 0.00000 0.01777 0.01782 -1.16651 D62 2.95276 0.00440 0.00000 0.03483 0.03503 2.98780 D63 0.93499 0.00196 0.00000 0.00950 0.00940 0.94439 D64 3.06691 -0.00343 0.00000 -0.04281 -0.04276 3.02415 D65 0.92082 -0.00245 0.00000 -0.02575 -0.02555 0.89527 D66 -1.09696 -0.00489 0.00000 -0.05108 -0.05118 -1.14814 D67 3.12229 0.00074 0.00000 -0.00011 -0.00026 3.12203 D68 -0.99166 -0.00312 0.00000 -0.02694 -0.02735 -1.01902 D69 1.06862 0.00079 0.00000 0.00194 0.00250 1.07113 D70 1.04120 0.00050 0.00000 0.00272 0.00280 1.04400 D71 -3.08781 0.00032 0.00000 -0.00008 0.00036 -3.08745 D72 -1.03170 -0.00143 0.00000 -0.01221 -0.01274 -1.04444 Item Value Threshold Converged? Maximum Force 0.016418 0.002500 NO RMS Force 0.004579 0.001667 NO Maximum Displacement 0.158995 0.010000 NO RMS Displacement 0.046906 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532058 0.000000 3 C 1.530741 2.558801 0.000000 4 C 2.566122 2.989158 1.534808 0.000000 5 C 2.561920 1.526886 2.987134 2.573684 0.000000 6 C 2.963104 2.528637 2.535040 1.548422 1.541881 7 O 2.427693 1.421743 3.793935 4.264118 2.390742 8 O 3.062129 2.399542 3.623237 3.070645 1.426344 9 O 1.428497 2.364885 2.420637 3.792152 3.750087 10 O 3.522888 2.949604 2.998286 2.452004 2.392215 11 O 2.371302 3.761256 1.429465 2.462891 4.268007 12 O 3.072329 3.640756 2.401794 1.426176 3.095554 13 H 1.097481 2.158273 2.156960 2.914124 2.911785 14 H 2.139277 1.099173 2.861468 3.406232 2.134134 15 H 2.136244 2.858249 1.099035 2.141786 3.400281 16 H 3.495315 3.958512 2.158498 1.106517 3.508344 17 H 3.482211 2.141298 3.950255 3.504585 1.099019 18 H 3.962161 3.472068 3.483687 2.175077 2.163304 19 H 2.516147 1.921224 3.982820 4.757058 3.216984 20 H 3.919680 3.236526 4.236765 3.357552 1.946380 21 H 1.936223 3.205733 2.509240 3.996455 4.463359 22 H 4.163545 3.827972 3.308534 2.599114 3.238843 23 H 3.221857 4.487773 1.956842 2.583697 4.802278 24 H 3.923324 4.243588 3.241931 1.948167 3.372041 6 7 8 9 10 6 C 0.000000 7 O 3.760314 0.000000 8 O 2.457316 2.696121 0.000000 9 O 4.191726 2.864353 4.354451 0.000000 10 O 1.431566 4.246042 3.662152 4.402851 0.000000 11 O 3.811192 4.783807 4.607895 2.862125 4.348673 12 O 2.479297 4.623085 2.903028 4.396747 3.716904 13 H 3.459089 2.598052 2.871599 2.069365 4.325859 14 H 2.801639 2.059810 3.326145 2.497574 2.649210 15 H 2.805826 4.172121 4.347385 2.552258 2.704644 16 H 2.168105 5.297351 4.081134 4.550585 2.643642 17 H 2.159178 2.674615 2.061663 4.484465 2.552913 18 H 1.103852 4.543182 2.661921 5.254658 2.067884 19 H 4.438430 0.972082 3.594039 2.431936 4.775730 20 H 2.592734 3.586099 0.970944 5.256653 3.830593 21 H 4.707473 3.735227 4.951832 0.971918 4.972685 22 H 1.955782 5.169837 4.381515 5.022322 0.971464 23 H 4.047790 5.621210 5.188587 3.725472 4.487871 24 H 2.611433 5.199702 3.063174 5.289520 3.885593 11 12 13 14 15 11 O 0.000000 12 O 2.750897 0.000000 13 H 2.537157 2.881628 0.000000 14 H 4.144170 4.365074 3.041321 0.000000 15 H 2.068649 3.327665 3.038974 2.724231 0.000000 16 H 2.786378 2.057961 3.915139 4.180304 2.396144 17 H 5.294235 4.101667 3.903152 2.379030 4.169016 18 H 4.617475 2.692476 4.288927 3.799529 3.809296 19 H 4.824043 5.176180 2.745177 2.275982 4.258013 20 H 5.216066 3.080576 3.747666 4.045047 4.930526 21 H 2.430686 4.480076 2.315318 3.392148 2.694698 22 H 4.498798 3.881866 4.945596 3.532672 2.919109 23 H 0.970847 2.912753 3.443382 4.778034 2.335626 24 H 3.660171 0.971052 3.747784 4.941115 4.052318 16 17 18 19 20 16 H 0.000000 17 H 4.304808 0.000000 18 H 2.528719 2.513063 0.000000 19 H 5.750186 3.529523 5.323867 0.000000 20 H 4.221872 2.297736 2.374953 4.515535 0.000000 21 H 4.639356 5.296598 5.743691 3.299878 5.829447 22 H 2.366840 3.445695 2.298278 5.671764 4.439043 23 H 2.503884 5.799147 4.735500 5.711988 5.672001 24 H 2.300732 4.235361 2.406246 5.859948 2.925809 21 22 23 24 21 H 0.000000 22 H 5.463648 0.000000 23 H 3.279228 4.426095 0.000000 24 H 5.428175 3.945822 3.682184 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255330 1.248552 -0.137501 2 6 0 1.373951 0.303824 0.313473 3 6 0 -1.137478 0.793847 0.305779 4 6 0 -1.430696 -0.681128 -0.000991 5 6 0 1.096733 -1.166744 0.010223 6 6 0 -0.292428 -1.585464 0.532048 7 8 0 2.605379 0.661679 -0.300432 8 8 0 1.215885 -1.372464 -1.396169 9 8 0 0.555296 2.518687 0.443343 10 8 0 -0.236268 -1.537554 1.961710 11 8 0 -2.069746 1.675305 -0.324522 12 8 0 -1.633303 -0.816048 -1.406241 13 1 0 0.275367 1.335734 -1.231330 14 1 0 1.476410 0.404891 1.403183 15 1 0 -1.197458 0.926231 1.395161 16 1 0 -2.370128 -0.966330 0.509407 17 1 0 1.858698 -1.771469 0.521653 18 1 0 -0.485100 -2.627182 0.221901 19 1 0 2.746575 1.593960 -0.064090 20 1 0 1.053295 -2.315505 -1.560400 21 1 0 -0.174519 3.108011 0.188998 22 1 0 -1.093576 -1.848210 2.296760 23 1 0 -2.962082 1.398981 -0.060091 24 1 0 -1.817911 -1.753264 -1.580847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0030567 0.9777485 0.7069336 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 847.2206954482 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.121739980 A.U. after 14 cycles Convg = 0.3319D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003729199 RMS 0.001128132 Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.29D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00393 0.00398 0.00493 0.01311 0.01319 Eigenvalues --- 0.01322 0.01325 0.01329 0.01329 0.02132 Eigenvalues --- 0.02142 0.04140 0.04283 0.04383 0.04656 Eigenvalues --- 0.04685 0.04711 0.04808 0.05596 0.05651 Eigenvalues --- 0.05921 0.06775 0.06995 0.07044 0.07265 Eigenvalues --- 0.07320 0.07488 0.10445 0.10769 0.11030 Eigenvalues --- 0.15563 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16057 0.16641 0.16791 0.17111 0.17816 Eigenvalues --- 0.18036 0.19891 0.25726 0.25867 0.26242 Eigenvalues --- 0.26939 0.27164 0.28427 0.33905 0.34344 Eigenvalues --- 0.34354 0.34373 0.34388 0.34413 0.41092 Eigenvalues --- 0.41212 0.41272 0.41346 0.41360 0.41816 Eigenvalues --- 0.50692 0.51302 0.51344 0.51358 0.51468 Eigenvalues --- 0.514801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.30855 -0.30855 Cosine: 0.976 > 0.970 Length: 1.024 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.05541864 RMS(Int)= 0.00103264 Iteration 2 RMS(Cart)= 0.00165938 RMS(Int)= 0.00024106 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00024106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89517 -0.00095 -0.00408 -0.00253 -0.00678 2.88839 R2 2.89268 -0.00113 -0.00454 -0.00130 -0.00601 2.88667 R3 2.69947 0.00212 0.00019 0.00175 0.00194 2.70141 R4 2.07394 -0.00002 0.00060 -0.00067 -0.00007 2.07387 R5 2.88540 0.00064 -0.00446 0.00532 0.00084 2.88624 R6 2.68671 -0.00040 -0.00101 0.00070 -0.00031 2.68640 R7 2.07714 0.00088 0.00088 0.00002 0.00090 2.07804 R8 2.90037 -0.00019 -0.00333 0.00397 0.00065 2.90102 R9 2.70130 -0.00081 0.00034 -0.00110 -0.00076 2.70054 R10 2.07688 0.00077 0.00092 -0.00014 0.00078 2.07765 R11 2.92609 -0.00161 -0.00115 0.00479 0.00383 2.92992 R12 2.69508 -0.00373 -0.00029 -0.00312 -0.00341 2.69167 R13 2.09101 0.00169 0.00208 -0.00038 0.00170 2.09272 R14 2.91373 -0.00076 -0.00212 0.00602 0.00407 2.91780 R15 2.69540 -0.00242 -0.00030 -0.00191 -0.00221 2.69319 R16 2.07684 0.00069 0.00084 -0.00015 0.00069 2.07754 R17 2.70527 -0.00176 0.00046 -0.00212 -0.00166 2.70361 R18 2.08598 0.00163 0.00179 -0.00014 0.00165 2.08763 R19 1.83697 -0.00054 -0.00127 0.00091 -0.00036 1.83661 R20 1.83482 -0.00126 -0.00158 0.00070 -0.00088 1.83394 R21 1.83666 -0.00063 -0.00128 0.00086 -0.00042 1.83624 R22 1.83580 -0.00106 -0.00147 0.00073 -0.00073 1.83507 R23 1.83463 -0.00115 -0.00157 0.00078 -0.00080 1.83384 R24 1.83502 -0.00111 -0.00160 0.00083 -0.00077 1.83426 A1 1.97788 -0.00017 -0.00043 -0.01759 -0.01925 1.95863 A2 1.84967 -0.00126 -0.00344 0.00767 0.00471 1.85437 A3 1.90608 0.00039 0.00050 -0.00036 0.00039 1.90647 A4 1.91499 0.00023 0.00019 0.00631 0.00686 1.92185 A5 1.90586 0.00022 0.00056 0.00087 0.00161 1.90747 A6 1.90794 0.00059 0.00273 0.00382 0.00631 1.91425 A7 1.98545 -0.00054 0.00027 -0.01475 -0.01546 1.96999 A8 1.92847 0.00002 -0.00048 0.00550 0.00547 1.93394 A9 1.87883 -0.00077 -0.00112 -0.00252 -0.00360 1.87523 A10 1.89011 0.00056 -0.00135 0.00964 0.00868 1.89879 A11 1.87798 -0.00002 -0.00054 -0.00107 -0.00153 1.87645 A12 1.90096 0.00080 0.00345 0.00353 0.00681 1.90777 A13 1.98386 0.00017 0.00017 -0.01103 -0.01171 1.97215 A14 1.85725 -0.00205 -0.00419 0.00226 -0.00146 1.85580 A15 1.87645 -0.00057 -0.00159 0.00050 -0.00098 1.87548 A16 1.96045 0.00174 0.00273 0.00571 0.00869 1.96914 A17 1.87911 -0.00017 -0.00042 0.00041 0.00004 1.87915 A18 1.90413 0.00084 0.00343 0.00236 0.00556 1.90969 A19 1.93053 -0.00061 -0.00179 0.00383 0.00150 1.93203 A20 1.89125 -0.00075 -0.00276 0.00186 -0.00067 1.89058 A21 1.89410 0.00014 -0.00070 -0.00155 -0.00212 1.89198 A22 1.96967 0.00073 0.00312 -0.00156 0.00157 1.97124 A23 1.89103 -0.00083 -0.00070 -0.00686 -0.00738 1.88365 A24 1.88547 0.00136 0.00294 0.00428 0.00709 1.89256 A25 1.93682 -0.00030 -0.00138 0.00008 -0.00187 1.93496 A26 1.89607 -0.00045 -0.00231 0.00201 -0.00012 1.89596 A27 1.88772 -0.00004 -0.00105 -0.00024 -0.00112 1.88660 A28 1.94958 -0.00029 0.00139 -0.00314 -0.00172 1.94786 A29 1.89413 -0.00069 -0.00049 -0.00418 -0.00448 1.88964 A30 1.89818 0.00183 0.00401 0.00567 0.00956 1.90773 A31 1.96838 0.00116 0.00190 0.01161 0.01295 1.98133 A32 1.93166 -0.00020 -0.00017 -0.00235 -0.00237 1.92929 A33 1.90300 -0.00064 -0.00089 -0.00453 -0.00523 1.89777 A34 1.86874 -0.00148 -0.00370 -0.00140 -0.00491 1.86383 A35 1.89489 -0.00041 -0.00127 -0.00307 -0.00414 1.89074 A36 1.89550 0.00161 0.00421 -0.00053 0.00355 1.89904 A37 1.83612 0.00028 -0.00149 0.00253 0.00104 1.83716 A38 1.86803 0.00180 0.00191 0.00188 0.00379 1.87181 A39 1.84943 0.00059 -0.00055 0.00208 0.00153 1.85096 A40 1.87456 0.00196 0.00203 0.00211 0.00414 1.87869 A41 1.87951 0.00249 0.00246 0.00283 0.00530 1.88481 A42 1.87076 0.00212 0.00207 0.00244 0.00451 1.87527 D1 0.85222 0.00125 0.00369 0.07869 0.08212 0.93434 D2 2.98240 0.00162 0.00175 0.08485 0.08645 3.06884 D3 -1.22693 0.00213 0.00497 0.09073 0.09564 -1.13129 D4 2.95319 0.00059 0.00128 0.08132 0.08246 3.03566 D5 -1.19981 0.00096 -0.00065 0.08749 0.08679 -1.11302 D6 0.87405 0.00147 0.00257 0.09336 0.09598 0.97003 D7 -1.27653 0.00081 0.00290 0.08979 0.09267 -1.18386 D8 0.85365 0.00117 0.00096 0.09596 0.09699 0.95065 D9 2.92751 0.00168 0.00418 0.10183 0.10619 3.03370 D10 -0.85295 -0.00169 -0.00370 -0.07064 -0.07406 -0.92701 D11 -3.01990 -0.00252 -0.00420 -0.07234 -0.07643 -3.09633 D12 1.22503 -0.00218 -0.00521 -0.07645 -0.08166 1.14338 D13 -2.91644 -0.00015 0.00083 -0.07339 -0.07234 -2.98877 D14 1.19979 -0.00098 0.00032 -0.07509 -0.07471 1.12509 D15 -0.83846 -0.00064 -0.00069 -0.07921 -0.07993 -0.91839 D16 1.27592 -0.00115 -0.00294 -0.08242 -0.08530 1.19062 D17 -0.89104 -0.00198 -0.00345 -0.08412 -0.08767 -0.97871 D18 -2.92929 -0.00164 -0.00445 -0.08823 -0.09290 -3.02219 D19 -3.09994 -0.00032 -0.00006 -0.00713 -0.00674 -3.10667 D20 -0.95853 -0.00117 -0.00264 -0.02007 -0.02318 -0.98171 D21 1.13103 -0.00039 -0.00023 -0.01283 -0.01304 1.11800 D22 -0.89447 0.00026 -0.00043 -0.02577 -0.02591 -0.92039 D23 1.25536 -0.00060 -0.00123 -0.02829 -0.02936 1.22599 D24 -2.97028 0.00130 0.00169 -0.02057 -0.01867 -2.98895 D25 -3.04573 0.00018 0.00102 -0.02993 -0.02875 -3.07448 D26 -0.89590 -0.00068 0.00022 -0.03244 -0.03221 -0.92810 D27 1.16165 0.00123 0.00314 -0.02473 -0.02151 1.14014 D28 1.18516 -0.00105 -0.00205 -0.03863 -0.04063 1.14453 D29 -2.94820 -0.00191 -0.00284 -0.04114 -0.04408 -2.99228 D30 -0.89065 0.00000 0.00007 -0.03342 -0.03339 -0.92403 D31 0.97725 -0.00051 -0.00017 -0.00658 -0.00644 0.97082 D32 -3.12063 -0.00079 -0.00111 -0.01483 -0.01625 -3.13688 D33 -1.08310 -0.00007 -0.00060 -0.00887 -0.00946 -1.09256 D34 0.89385 0.00016 0.00034 0.01019 0.01026 0.90411 D35 -1.27377 0.00016 -0.00046 0.00837 0.00776 -1.26601 D36 2.96611 -0.00112 -0.00206 0.00313 0.00086 2.96697 D37 3.00388 -0.00110 -0.00298 0.00932 0.00618 3.01006 D38 0.83626 -0.00110 -0.00378 0.00750 0.00368 0.83994 D39 -1.20705 -0.00238 -0.00538 0.00225 -0.00322 -1.21027 D40 -1.18261 0.00088 0.00252 0.01598 0.01847 -1.16414 D41 2.93296 0.00088 0.00172 0.01416 0.01597 2.94893 D42 0.88965 -0.00040 0.00012 0.00891 0.00907 0.89872 D43 3.13492 0.00052 0.00069 -0.00177 -0.00136 3.13356 D44 0.95355 0.00063 0.00162 0.00684 0.00883 0.96238 D45 -1.12858 -0.00081 -0.00158 0.00117 -0.00052 -1.12910 D46 -0.95032 0.00074 0.00153 0.04104 0.04264 -0.90768 D47 1.14268 -0.00051 -0.00201 0.04546 0.04347 1.18615 D48 -3.05658 0.00095 0.00250 0.04053 0.04313 -3.01346 D49 1.17168 -0.00016 -0.00110 0.04513 0.04398 1.21566 D50 -3.01850 -0.00142 -0.00465 0.04954 0.04481 -2.97370 D51 -0.93458 0.00004 -0.00013 0.04461 0.04446 -0.89012 D52 -3.02444 0.00144 0.00393 0.04490 0.04884 -2.97560 D53 -0.93144 0.00018 0.00038 0.04931 0.04967 -0.88177 D54 1.15248 0.00164 0.00490 0.04438 0.04933 1.20181 D55 -3.14066 -0.00101 -0.00115 -0.01199 -0.01338 3.12915 D56 0.99846 -0.00018 0.00097 -0.01715 -0.01586 0.98260 D57 -1.09181 -0.00051 -0.00181 -0.01050 -0.01239 -1.10420 D58 0.95220 -0.00067 -0.00137 -0.03343 -0.03490 0.91730 D59 -1.17668 -0.00012 0.00017 -0.03677 -0.03663 -1.21331 D60 3.06310 -0.00101 -0.00213 -0.03380 -0.03607 3.02703 D61 -1.16651 0.00031 0.00160 -0.03389 -0.03227 -1.19878 D62 2.98780 0.00086 0.00314 -0.03723 -0.03400 2.95380 D63 0.94439 -0.00003 0.00084 -0.03427 -0.03343 0.91096 D64 3.02415 -0.00133 -0.00383 -0.03627 -0.04013 2.98402 D65 0.89527 -0.00078 -0.00229 -0.03960 -0.04186 0.85341 D66 -1.14814 -0.00167 -0.00458 -0.03664 -0.04129 -1.18943 D67 3.12203 0.00002 -0.00002 -0.00964 -0.00941 3.11262 D68 -1.01902 -0.00085 -0.00245 -0.01021 -0.01297 -1.03198 D69 1.07113 -0.00070 0.00022 -0.01364 -0.01336 1.05777 D70 1.04400 -0.00014 0.00025 -0.00695 -0.00645 1.03755 D71 -3.08745 0.00019 0.00003 0.00501 0.00484 -3.08261 D72 -1.04444 -0.00024 -0.00114 0.00037 -0.00082 -1.04526 Item Value Threshold Converged? Maximum Force 0.003729 0.002500 NO RMS Force 0.001128 0.001667 YES Maximum Displacement 0.292984 0.010000 NO RMS Displacement 0.055655 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528468 0.000000 3 C 1.527562 2.536860 0.000000 4 C 2.553896 2.986230 1.535152 0.000000 5 C 2.546304 1.527330 2.983870 2.588198 0.000000 6 C 2.956405 2.529156 2.538306 1.550447 1.544034 7 O 2.429144 1.421581 3.785766 4.284108 2.398445 8 O 3.026675 2.398877 3.631331 3.103271 1.425176 9 O 1.429523 2.366946 2.424634 3.795668 3.750437 10 O 3.565686 2.966690 3.024450 2.450988 2.388954 11 O 2.367104 3.747919 1.429062 2.469990 4.278430 12 O 3.052749 3.665369 2.400066 1.424370 3.137243 13 H 1.097442 2.155384 2.155324 2.860562 2.849884 14 H 2.133796 1.099649 2.787640 3.353926 2.133721 15 H 2.133042 2.793398 1.099447 2.142415 3.363882 16 H 3.485632 3.940911 2.157881 1.107417 3.513475 17 H 3.471335 2.141120 3.937951 3.511358 1.099385 18 H 3.936932 3.470109 3.482652 2.173600 2.162735 19 H 2.517466 1.921670 3.958056 4.760094 3.222979 20 H 3.889847 3.237143 4.256510 3.404053 1.947592 21 H 1.938020 3.206796 2.526881 3.997129 4.458853 22 H 4.206753 3.842612 3.341761 2.597424 3.238182 23 H 3.219478 4.473120 1.959755 2.600643 4.819627 24 H 3.899986 4.265588 3.242073 1.949342 3.411565 6 7 8 9 10 6 C 0.000000 7 O 3.767593 0.000000 8 O 2.456749 2.722640 0.000000 9 O 4.222095 2.821141 4.306522 0.000000 10 O 1.430691 4.248656 3.654919 4.513828 0.000000 11 O 3.818701 4.793550 4.641940 2.820710 4.368238 12 O 2.480828 4.692918 2.977490 4.364650 3.712226 13 H 3.390121 2.640988 2.777896 2.074726 4.313233 14 H 2.780183 2.064909 3.328199 2.540714 2.646091 15 H 2.799989 4.104691 4.326604 2.590391 2.724464 16 H 2.164984 5.300549 4.116682 4.561997 2.614921 17 H 2.157991 2.672582 2.067789 4.496281 2.526796 18 H 1.104725 4.549567 2.643881 5.266809 2.070353 19 H 4.441310 0.971892 3.610758 2.376741 4.786483 20 H 2.599869 3.606283 0.970479 5.219419 3.819506 21 H 4.733771 3.701642 4.895121 0.971695 5.087534 22 H 1.957534 5.173567 4.377940 5.138948 0.971076 23 H 4.063319 5.629134 5.238628 3.695578 4.501544 24 H 2.609627 5.267138 3.136434 5.260949 3.868750 11 12 13 14 15 11 O 0.000000 12 O 2.761016 0.000000 13 H 2.573106 2.813478 0.000000 14 H 4.070228 4.344047 3.043409 0.000000 15 H 2.072597 3.327609 3.042745 2.592990 0.000000 16 H 2.794940 2.062246 3.874837 4.099838 2.398387 17 H 5.294494 4.143163 3.852949 2.389480 4.114873 18 H 4.620216 2.672447 4.182623 3.790742 3.813574 19 H 4.807876 5.221894 2.812511 2.286081 4.176860 20 H 5.263597 3.167244 3.649304 4.048028 4.925486 21 H 2.390526 4.425754 2.317577 3.424015 2.775181 22 H 4.522758 3.864674 4.931129 3.519745 2.964651 23 H 0.970425 2.934503 3.469978 4.691660 2.344134 24 H 3.674037 0.970646 3.663598 4.922716 4.055297 16 17 18 19 20 16 H 0.000000 17 H 4.296283 0.000000 18 H 2.540572 2.524850 0.000000 19 H 5.734796 3.533273 5.325904 0.000000 20 H 4.277593 2.302802 2.364921 4.529041 0.000000 21 H 4.657078 5.303700 5.746564 3.258186 5.782512 22 H 2.336786 3.424225 2.304358 5.680837 4.433836 23 H 2.523820 5.802978 4.754708 5.690026 5.741207 24 H 2.313549 4.278780 2.381815 5.904797 3.020113 21 22 23 24 21 H 0.000000 22 H 5.589214 0.000000 23 H 3.255846 4.445110 0.000000 24 H 5.377675 3.914464 3.712310 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421017 1.185683 -0.142412 2 6 0 1.391779 0.107273 0.338075 3 6 0 -1.006359 0.934673 0.340327 4 6 0 -1.517772 -0.470998 -0.004978 5 6 0 0.932150 -1.305583 -0.015927 6 6 0 -0.512637 -1.551780 0.469891 7 8 0 2.688525 0.316681 -0.205515 8 8 0 1.049258 -1.482754 -1.425190 9 8 0 0.906818 2.423585 0.382116 10 8 0 -0.465503 -1.600154 1.898987 11 8 0 -1.810232 1.971639 -0.225985 12 8 0 -1.769664 -0.524237 -1.405887 13 1 0 0.432121 1.219335 -1.239282 14 1 0 1.442074 0.173895 1.434552 15 1 0 -1.005605 1.029735 1.435656 16 1 0 -2.473628 -0.636276 0.529246 17 1 0 1.594139 -2.018385 0.496256 18 1 0 -0.843787 -2.535235 0.090980 19 1 0 2.930706 1.222016 0.051952 20 1 0 0.778118 -2.393073 -1.624266 21 1 0 0.270288 3.102292 0.102153 22 1 0 -1.359429 -1.808393 2.216040 23 1 0 -2.726668 1.830663 0.060366 24 1 0 -2.081001 -1.420260 -1.611716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0032340 0.9802846 0.6981632 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 846.7047174830 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.124057137 A.U. after 12 cycles Convg = 0.4158D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003174723 RMS 0.000867256 Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.41D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00403 0.00433 0.00572 0.01289 0.01311 Eigenvalues --- 0.01321 0.01325 0.01329 0.01401 0.02156 Eigenvalues --- 0.02223 0.04312 0.04402 0.04417 0.04578 Eigenvalues --- 0.04698 0.04729 0.04807 0.05623 0.05678 Eigenvalues --- 0.05872 0.06589 0.06962 0.06995 0.07320 Eigenvalues --- 0.07345 0.07365 0.10336 0.10762 0.11076 Eigenvalues --- 0.15464 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16102 0.16665 0.16700 0.17012 0.17782 Eigenvalues --- 0.18004 0.20022 0.25811 0.25892 0.26198 Eigenvalues --- 0.26909 0.27175 0.28417 0.33848 0.34344 Eigenvalues --- 0.34365 0.34374 0.34387 0.34415 0.41015 Eigenvalues --- 0.41207 0.41272 0.41346 0.41530 0.42187 Eigenvalues --- 0.50680 0.51302 0.51344 0.51358 0.51468 Eigenvalues --- 0.514831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.538 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.39861 -1.39861 Cosine: 0.538 > 0.500 Length: 1.863 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.06573284 RMS(Int)= 0.00202690 Iteration 2 RMS(Cart)= 0.00272898 RMS(Int)= 0.00073313 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00073313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073313 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88839 -0.00035 -0.00662 0.00014 -0.00733 2.88106 R2 2.88667 -0.00040 -0.00586 0.00102 -0.00557 2.88110 R3 2.70141 -0.00001 0.00189 -0.00375 -0.00186 2.69955 R4 2.07387 -0.00002 -0.00007 -0.00009 -0.00016 2.07370 R5 2.88624 -0.00008 0.00082 -0.00173 -0.00109 2.88515 R6 2.68640 -0.00202 -0.00030 -0.00741 -0.00771 2.67869 R7 2.07804 0.00103 0.00088 0.00308 0.00396 2.08199 R8 2.90102 -0.00022 0.00063 -0.00009 0.00067 2.90169 R9 2.70054 -0.00140 -0.00074 -0.00426 -0.00500 2.69553 R10 2.07765 0.00075 0.00076 0.00191 0.00267 2.08032 R11 2.92992 -0.00179 0.00373 -0.00568 -0.00108 2.92884 R12 2.69167 -0.00317 -0.00333 -0.00631 -0.00964 2.68203 R13 2.09272 0.00126 0.00166 0.00235 0.00401 2.09672 R14 2.91780 -0.00105 0.00397 -0.00390 0.00080 2.91860 R15 2.69319 -0.00215 -0.00215 -0.00447 -0.00663 2.68657 R16 2.07754 0.00037 0.00068 0.00029 0.00096 2.07850 R17 2.70361 -0.00147 -0.00162 -0.00290 -0.00452 2.69910 R18 2.08763 0.00126 0.00161 0.00252 0.00413 2.09176 R19 1.83661 -0.00038 -0.00035 -0.00041 -0.00076 1.83585 R20 1.83394 -0.00091 -0.00086 -0.00110 -0.00196 1.83198 R21 1.83624 -0.00063 -0.00041 -0.00112 -0.00153 1.83471 R22 1.83507 -0.00076 -0.00072 -0.00093 -0.00165 1.83342 R23 1.83384 -0.00086 -0.00078 -0.00112 -0.00190 1.83194 R24 1.83426 -0.00076 -0.00075 -0.00085 -0.00159 1.83266 A1 1.95863 -0.00029 -0.01879 -0.01557 -0.03830 1.92033 A2 1.85437 -0.00092 0.00459 -0.00560 0.00033 1.85471 A3 1.90647 0.00043 0.00038 0.00846 0.00957 1.91604 A4 1.92185 -0.00005 0.00670 -0.00484 0.00290 1.92475 A5 1.90747 0.00016 0.00157 0.00529 0.00755 1.91502 A6 1.91425 0.00067 0.00616 0.01268 0.01803 1.93228 A7 1.96999 -0.00063 -0.01509 -0.01314 -0.03138 1.93861 A8 1.93394 -0.00007 0.00534 0.00143 0.00814 1.94207 A9 1.87523 0.00002 -0.00351 0.00586 0.00236 1.87759 A10 1.89879 0.00025 0.00847 -0.00078 0.00901 1.90780 A11 1.87645 -0.00020 -0.00149 -0.00393 -0.00519 1.87126 A12 1.90777 0.00066 0.00665 0.01126 0.01732 1.92509 A13 1.97215 -0.00039 -0.01143 -0.01224 -0.02624 1.94591 A14 1.85580 -0.00135 -0.00142 -0.00354 -0.00367 1.85213 A15 1.87548 0.00019 -0.00095 0.00754 0.00686 1.88233 A16 1.96914 0.00121 0.00848 0.00239 0.01169 1.98083 A17 1.87915 -0.00024 0.00004 -0.00103 -0.00077 1.87837 A18 1.90969 0.00058 0.00543 0.00782 0.01273 1.92242 A19 1.93203 0.00006 0.00146 -0.00548 -0.00535 1.92668 A20 1.89058 -0.00058 -0.00065 -0.00299 -0.00320 1.88738 A21 1.89198 0.00004 -0.00207 0.00473 0.00287 1.89485 A22 1.97124 -0.00001 0.00154 -0.00821 -0.00660 1.96464 A23 1.88365 -0.00087 -0.00720 -0.00665 -0.01322 1.87043 A24 1.89256 0.00141 0.00692 0.01971 0.02639 1.91895 A25 1.93496 0.00018 -0.00182 -0.00926 -0.01271 1.92224 A26 1.89596 -0.00055 -0.00011 -0.00512 -0.00502 1.89094 A27 1.88660 -0.00003 -0.00110 0.00548 0.00474 1.89134 A28 1.94786 -0.00056 -0.00168 -0.01061 -0.01229 1.93558 A29 1.88964 -0.00071 -0.00437 -0.00178 -0.00539 1.88426 A30 1.90773 0.00171 0.00933 0.02237 0.03144 1.93917 A31 1.98133 0.00034 0.01264 -0.01168 -0.00024 1.98109 A32 1.92929 0.00015 -0.00231 0.00579 0.00377 1.93306 A33 1.89777 -0.00063 -0.00511 -0.00893 -0.01373 1.88404 A34 1.86383 -0.00083 -0.00479 0.00197 -0.00239 1.86143 A35 1.89074 -0.00028 -0.00404 -0.00468 -0.00849 1.88226 A36 1.89904 0.00131 0.00346 0.01897 0.02224 1.92129 A37 1.83716 -0.00029 0.00101 -0.00383 -0.00281 1.83434 A38 1.87181 0.00128 0.00370 0.00465 0.00834 1.88016 A39 1.85096 0.00005 0.00149 -0.00200 -0.00050 1.85046 A40 1.87869 0.00140 0.00404 0.00511 0.00915 1.88784 A41 1.88481 0.00192 0.00517 0.00806 0.01323 1.89803 A42 1.87527 0.00146 0.00440 0.00510 0.00949 1.88476 D1 0.93434 0.00094 0.08015 0.04235 0.12143 1.05576 D2 3.06884 0.00076 0.08437 0.03299 0.11668 -3.09767 D3 -1.13129 0.00154 0.09334 0.05107 0.14411 -0.98718 D4 3.03566 0.00012 0.08048 0.02381 0.10375 3.13941 D5 -1.11302 -0.00006 0.08470 0.01445 0.09900 -1.01402 D6 0.97003 0.00072 0.09368 0.03253 0.12644 1.09647 D7 -1.18386 0.00063 0.09044 0.04005 0.13039 -1.05348 D8 0.95065 0.00045 0.09466 0.03069 0.12563 1.07628 D9 3.03370 0.00123 0.10363 0.04877 0.15307 -3.09642 D10 -0.92701 -0.00114 -0.07228 -0.03599 -0.10712 -1.03412 D11 -3.09633 -0.00146 -0.07459 -0.02859 -0.10268 3.08417 D12 1.14338 -0.00155 -0.07969 -0.03954 -0.11897 1.02441 D13 -2.98877 0.00022 -0.07060 -0.01591 -0.08575 -3.07452 D14 1.12509 -0.00010 -0.07291 -0.00852 -0.08131 1.04378 D15 -0.91839 -0.00018 -0.07801 -0.01947 -0.09760 -1.01599 D16 1.19062 -0.00068 -0.08325 -0.03188 -0.11489 1.07573 D17 -0.97871 -0.00100 -0.08556 -0.02448 -0.11045 -1.08916 D18 -3.02219 -0.00108 -0.09066 -0.03544 -0.12674 3.13426 D19 -3.10667 0.00021 -0.00658 0.02422 0.01922 -3.08745 D20 -0.98171 -0.00073 -0.02263 -0.00077 -0.02498 -1.00670 D21 1.11800 -0.00014 -0.01272 0.01076 -0.00196 1.11604 D22 -0.92039 -0.00014 -0.02529 -0.04009 -0.06448 -0.98487 D23 1.22599 -0.00109 -0.02866 -0.06283 -0.09102 1.13498 D24 -2.98895 0.00063 -0.01822 -0.03592 -0.05350 -3.04245 D25 -3.07448 0.00020 -0.02806 -0.03235 -0.05996 -3.13444 D26 -0.92810 -0.00075 -0.03143 -0.05509 -0.08650 -1.01460 D27 1.14014 0.00097 -0.02100 -0.02818 -0.04898 1.09116 D28 1.14453 -0.00061 -0.03965 -0.04311 -0.08259 1.06194 D29 -2.99228 -0.00156 -0.04302 -0.06585 -0.10913 -3.10140 D30 -0.92403 0.00016 -0.03258 -0.03894 -0.07161 -0.99564 D31 0.97082 -0.00040 -0.00628 -0.05688 -0.06209 0.90872 D32 -3.13688 -0.00107 -0.01586 -0.07308 -0.09006 3.05624 D33 -1.09256 -0.00079 -0.00924 -0.07191 -0.08110 -1.17366 D34 0.90411 0.00042 0.01002 0.02944 0.03867 0.94278 D35 -1.26601 0.00079 0.00757 0.04540 0.05254 -1.21347 D36 2.96697 -0.00059 0.00084 0.02105 0.02129 2.98826 D37 3.01006 -0.00074 0.00604 0.01749 0.02308 3.03315 D38 0.83994 -0.00037 0.00359 0.03345 0.03696 0.87690 D39 -1.21027 -0.00175 -0.00314 0.00910 0.00571 -1.20456 D40 -1.16414 0.00057 0.01803 0.02804 0.04600 -1.11813 D41 2.94893 0.00094 0.01558 0.04400 0.05987 3.00880 D42 0.89872 -0.00044 0.00885 0.01965 0.02863 0.92734 D43 3.13356 -0.00004 -0.00132 -0.00218 -0.00439 3.12917 D44 0.96238 0.00063 0.00862 0.01424 0.02383 0.98621 D45 -1.12910 -0.00025 -0.00050 0.00863 0.00805 -1.12105 D46 -0.90768 0.00024 0.04162 -0.02476 0.01693 -0.89074 D47 1.18615 -0.00049 0.04243 -0.02605 0.01640 1.20255 D48 -3.01346 0.00081 0.04209 -0.00488 0.03733 -2.97613 D49 1.21566 -0.00048 0.04292 -0.03842 0.00440 1.22006 D50 -2.97370 -0.00121 0.04373 -0.03970 0.00386 -2.96984 D51 -0.89012 0.00010 0.04339 -0.01854 0.02479 -0.86533 D52 -2.97560 0.00069 0.04767 -0.02334 0.02434 -2.95126 D53 -0.88177 -0.00005 0.04848 -0.02463 0.02381 -0.85796 D54 1.20181 0.00126 0.04814 -0.00346 0.04474 1.24655 D55 3.12915 -0.00083 -0.01306 -0.04393 -0.05759 3.07155 D56 0.98260 -0.00047 -0.01548 -0.02930 -0.04419 0.93841 D57 -1.10420 -0.00032 -0.01210 -0.02918 -0.04128 -1.14547 D58 0.91730 -0.00024 -0.03407 0.02949 -0.00479 0.91251 D59 -1.21331 -0.00006 -0.03575 0.02816 -0.00770 -1.22101 D60 3.02703 -0.00101 -0.03520 0.00732 -0.02812 2.99891 D61 -1.19878 0.00072 -0.03149 0.04973 0.01826 -1.18051 D62 2.95380 0.00090 -0.03318 0.04840 0.01535 2.96915 D63 0.91096 -0.00005 -0.03263 0.02756 -0.00507 0.90589 D64 2.98402 -0.00060 -0.03917 0.02969 -0.00956 2.97446 D65 0.85341 -0.00042 -0.04085 0.02836 -0.01247 0.84094 D66 -1.18943 -0.00137 -0.04030 0.00752 -0.03289 -1.22232 D67 3.11262 -0.00014 -0.00918 -0.02115 -0.02959 3.08303 D68 -1.03198 -0.00065 -0.01265 -0.04322 -0.05656 -1.08855 D69 1.05777 -0.00076 -0.01304 -0.03743 -0.05052 1.00725 D70 1.03755 -0.00005 -0.00630 -0.00369 -0.00945 1.02810 D71 -3.08261 -0.00008 0.00473 -0.01323 -0.00899 -3.09160 D72 -1.04526 -0.00018 -0.00080 -0.00802 -0.00887 -1.05413 Item Value Threshold Converged? Maximum Force 0.003175 0.002500 NO RMS Force 0.000867 0.001667 YES Maximum Displacement 0.350389 0.010000 NO RMS Displacement 0.066449 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524589 0.000000 3 C 1.524614 2.498171 0.000000 4 C 2.529358 2.967967 1.535506 0.000000 5 C 2.515814 1.526755 2.967954 2.587874 0.000000 6 C 2.939339 2.517905 2.533429 1.549878 1.544457 7 O 2.429362 1.417503 3.759774 4.288804 2.402399 8 O 2.930237 2.391288 3.584745 3.078257 1.421670 9 O 1.428538 2.363308 2.423835 3.784924 3.733213 10 O 3.590349 2.954660 3.030673 2.451776 2.385304 11 O 2.359379 3.716973 1.426415 2.477638 4.274849 12 O 2.987321 3.647124 2.393542 1.419271 3.129724 13 H 1.097357 2.158922 2.158201 2.783048 2.760179 14 H 2.133723 1.101744 2.675564 3.263288 2.130846 15 H 2.136649 2.697078 1.100860 2.143174 3.304656 16 H 3.472391 3.910829 2.161901 1.109538 3.506485 17 H 3.454383 2.144522 3.920153 3.508060 1.099895 18 H 3.894820 3.458246 3.472127 2.164412 2.158332 19 H 2.490917 1.915878 3.892841 4.728296 3.222020 20 H 3.812257 3.233065 4.242596 3.415671 1.949399 21 H 1.936241 3.201547 2.537618 3.978553 4.433413 22 H 4.229558 3.826840 3.351571 2.601699 3.238430 23 H 3.216837 4.442700 1.965546 2.630984 4.830072 24 H 3.820695 4.228061 3.239041 1.950642 3.377746 6 7 8 9 10 6 C 0.000000 7 O 3.762761 0.000000 8 O 2.443994 2.769840 0.000000 9 O 4.236242 2.767619 4.196586 0.000000 10 O 1.428300 4.213377 3.643282 4.599250 0.000000 11 O 3.819935 4.786317 4.614783 2.768081 4.366841 12 O 2.470767 4.720622 2.943721 4.285575 3.703313 13 H 3.298895 2.706589 2.601699 2.086557 4.271634 14 H 2.721989 2.075278 3.325284 2.600807 2.584885 15 H 2.771344 3.998373 4.250655 2.640195 2.706225 16 H 2.156012 5.288048 4.096774 4.572010 2.595599 17 H 2.154704 2.659997 2.087364 4.503070 2.513050 18 H 1.106912 4.549066 2.619813 5.255581 2.085905 19 H 4.426054 0.971490 3.614233 2.288774 4.767914 20 H 2.615634 3.633872 0.969441 5.128476 3.830375 21 H 4.738758 3.666078 4.767549 0.970887 5.170404 22 H 1.960963 5.139328 4.370449 5.224872 0.970203 23 H 4.081318 5.619307 5.235454 3.656362 4.503905 24 H 2.586701 5.269282 3.072896 5.176631 3.853103 11 12 13 14 15 11 O 0.000000 12 O 2.784898 0.000000 13 H 2.623343 2.682609 0.000000 14 H 3.956396 4.265726 3.050141 0.000000 15 H 2.080443 3.326297 3.051783 2.403394 0.000000 16 H 2.805541 2.078432 3.815833 3.981937 2.412586 17 H 5.285798 4.135393 3.777720 2.416478 4.047015 18 H 4.616586 2.639895 4.042629 3.749743 3.796306 19 H 4.739436 5.193984 2.864640 2.326328 4.051513 20 H 5.270611 3.168036 3.476141 4.049404 4.885254 21 H 2.340256 4.326307 2.329932 3.461693 2.866766 22 H 4.522261 3.862198 4.887339 3.441007 2.965610 23 H 0.969419 2.997392 3.509561 4.561128 2.359736 24 H 3.708284 0.969803 3.497183 4.835186 4.060260 16 17 18 19 20 16 H 0.000000 17 H 4.281827 0.000000 18 H 2.538314 2.528439 0.000000 19 H 5.689742 3.545487 5.312642 0.000000 20 H 4.299105 2.314644 2.370230 4.525106 0.000000 21 H 4.666675 5.301608 5.719592 3.187499 5.673198 22 H 2.319718 3.415003 2.332254 5.654995 4.456626 23 H 2.557924 5.805007 4.778310 5.616703 5.780956 24 H 2.354443 4.244533 2.331092 5.859499 2.989216 21 22 23 24 21 H 0.000000 22 H 5.675824 0.000000 23 H 3.221290 4.449113 0.000000 24 H 5.276301 3.916639 3.798936 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850890 0.884830 -0.164671 2 6 0 1.289342 -0.474172 0.369411 3 6 0 -0.526078 1.241898 0.383882 4 6 0 -1.577425 0.194245 -0.009655 5 6 0 0.314730 -1.570670 -0.053443 6 6 0 -1.114465 -1.222037 0.416883 7 8 0 2.592331 -0.806856 -0.078759 8 8 0 0.366910 -1.694194 -1.468774 9 8 0 1.824343 1.826406 0.289803 10 8 0 -1.119632 -1.349211 1.839501 11 8 0 -0.818426 2.550979 -0.101400 12 8 0 -1.801087 0.296164 -1.407481 13 1 0 0.817570 0.859758 -1.261235 14 1 0 1.265064 -0.422876 1.469692 15 1 0 -0.459614 1.250928 1.482697 16 1 0 -2.516005 0.411591 0.540710 17 1 0 0.613973 -2.508440 0.437282 18 1 0 -1.808525 -1.957667 -0.032986 19 1 0 3.142375 -0.039563 0.150383 20 1 0 -0.214092 -2.427540 -1.722658 21 1 0 1.515474 2.696816 -0.009543 22 1 0 -2.021126 -1.178961 2.155124 23 1 0 -1.695724 2.812747 0.217347 24 1 0 -2.416841 -0.407662 -1.664374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0092488 0.9939511 0.7022052 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 849.7770380817 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.125679330 A.U. after 14 cycles Convg = 0.7263D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002332327 RMS 0.000600973 Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.31D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00423 0.00438 0.00671 0.01251 0.01311 Eigenvalues --- 0.01323 0.01326 0.01329 0.01454 0.02188 Eigenvalues --- 0.02257 0.04485 0.04534 0.04566 0.04740 Eigenvalues --- 0.04770 0.04814 0.05203 0.05650 0.05736 Eigenvalues --- 0.05899 0.06769 0.06847 0.07038 0.07176 Eigenvalues --- 0.07225 0.07446 0.09863 0.10455 0.10806 Eigenvalues --- 0.15431 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16091 0.16372 0.16619 0.16877 0.17596 Eigenvalues --- 0.17823 0.20024 0.25782 0.25945 0.26061 Eigenvalues --- 0.27182 0.27610 0.28929 0.33804 0.34346 Eigenvalues --- 0.34368 0.34385 0.34395 0.34442 0.40792 Eigenvalues --- 0.41222 0.41277 0.41347 0.41436 0.42188 Eigenvalues --- 0.50724 0.51304 0.51344 0.51358 0.51472 Eigenvalues --- 0.514831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.153 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99337 0.00663 Cosine: 1.000 > 0.500 Length: 1.001 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05039227 RMS(Int)= 0.00124777 Iteration 2 RMS(Cart)= 0.00155887 RMS(Int)= 0.00014168 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00014167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88106 0.00233 0.00005 0.00551 0.00565 2.88670 R2 2.88110 0.00227 0.00004 0.00485 0.00500 2.88610 R3 2.69955 -0.00029 0.00001 -0.00228 -0.00227 2.69728 R4 2.07370 -0.00079 0.00000 -0.00234 -0.00234 2.07136 R5 2.88515 0.00115 0.00001 0.00461 0.00460 2.88975 R6 2.67869 -0.00120 0.00005 -0.00636 -0.00630 2.67239 R7 2.08199 -0.00008 -0.00003 0.00126 0.00124 2.08323 R8 2.90169 0.00048 -0.00000 0.00056 0.00058 2.90226 R9 2.69553 -0.00077 0.00003 -0.00392 -0.00389 2.69164 R10 2.08032 -0.00032 -0.00002 0.00002 0.00001 2.08033 R11 2.92884 0.00176 0.00001 0.00666 0.00658 2.93542 R12 2.68203 -0.00178 0.00006 -0.00751 -0.00745 2.67458 R13 2.09672 0.00035 -0.00003 0.00223 0.00220 2.09892 R14 2.91860 0.00198 -0.00001 0.00931 0.00919 2.92779 R15 2.68657 -0.00079 0.00004 -0.00416 -0.00412 2.68245 R16 2.07850 -0.00004 -0.00001 0.00005 0.00004 2.07854 R17 2.69910 -0.00183 0.00003 -0.00593 -0.00590 2.69320 R18 2.09176 0.00035 -0.00003 0.00228 0.00226 2.09402 R19 1.83585 0.00036 0.00001 0.00050 0.00050 1.83635 R20 1.83198 0.00006 0.00001 -0.00044 -0.00043 1.83155 R21 1.83471 -0.00001 0.00001 -0.00054 -0.00053 1.83418 R22 1.83342 0.00008 0.00001 -0.00030 -0.00029 1.83313 R23 1.83194 0.00001 0.00001 -0.00054 -0.00053 1.83141 R24 1.83266 -0.00008 0.00001 -0.00058 -0.00057 1.83209 A1 1.92033 -0.00001 0.00025 -0.00816 -0.00821 1.91212 A2 1.85471 -0.00017 -0.00000 -0.00261 -0.00252 1.85218 A3 1.91604 0.00016 -0.00006 0.00414 0.00413 1.92017 A4 1.92475 0.00010 -0.00002 -0.00065 -0.00057 1.92418 A5 1.91502 -0.00018 -0.00005 -0.00070 -0.00071 1.91431 A6 1.93228 0.00011 -0.00012 0.00788 0.00771 1.93999 A7 1.93861 0.00004 0.00021 -0.00332 -0.00347 1.93515 A8 1.94207 0.00050 -0.00005 0.00151 0.00162 1.94369 A9 1.87759 -0.00035 -0.00002 0.00179 0.00179 1.87939 A10 1.90780 -0.00028 -0.00006 -0.00149 -0.00139 1.90641 A11 1.87126 0.00004 0.00003 -0.00378 -0.00369 1.86757 A12 1.92509 0.00004 -0.00011 0.00523 0.00505 1.93014 A13 1.94591 0.00015 0.00017 -0.00836 -0.00855 1.93736 A14 1.85213 0.00061 0.00002 0.00061 0.00078 1.85291 A15 1.88233 -0.00037 -0.00005 0.00438 0.00436 1.88669 A16 1.98083 -0.00055 -0.00008 -0.00124 -0.00121 1.97962 A17 1.87837 -0.00002 0.00001 -0.00164 -0.00155 1.87682 A18 1.92242 0.00019 -0.00008 0.00676 0.00660 1.92902 A19 1.92668 -0.00025 0.00004 0.00752 0.00703 1.93371 A20 1.88738 -0.00052 0.00002 -0.00174 -0.00167 1.88571 A21 1.89485 0.00006 -0.00002 -0.00637 -0.00621 1.88864 A22 1.96464 0.00129 0.00004 0.01036 0.01049 1.97514 A23 1.87043 -0.00009 0.00009 -0.01099 -0.01071 1.85972 A24 1.91895 -0.00052 -0.00018 0.00069 0.00044 1.91938 A25 1.92224 -0.00034 0.00008 0.00960 0.00906 1.93130 A26 1.89094 -0.00001 0.00003 0.00147 0.00161 1.89254 A27 1.89134 0.00002 -0.00003 -0.00787 -0.00770 1.88364 A28 1.93558 0.00081 0.00008 0.00637 0.00654 1.94212 A29 1.88426 0.00024 0.00004 -0.00757 -0.00730 1.87696 A30 1.93917 -0.00076 -0.00021 -0.00217 -0.00248 1.93670 A31 1.98109 0.00075 0.00000 0.01932 0.01865 1.99974 A32 1.93306 -0.00015 -0.00003 0.00109 0.00119 1.93425 A33 1.88404 -0.00001 0.00009 -0.00939 -0.00905 1.87499 A34 1.86143 -0.00027 0.00002 -0.00287 -0.00275 1.85868 A35 1.88226 -0.00023 0.00006 -0.00866 -0.00833 1.87392 A36 1.92129 -0.00012 -0.00015 0.00019 -0.00011 1.92118 A37 1.83434 0.00014 0.00002 -0.00087 -0.00085 1.83349 A38 1.88016 0.00063 -0.00006 0.00644 0.00639 1.88654 A39 1.85046 0.00035 0.00000 0.00137 0.00137 1.85183 A40 1.88784 0.00028 -0.00006 0.00448 0.00442 1.89226 A41 1.89803 0.00027 -0.00009 0.00589 0.00581 1.90384 A42 1.88476 0.00047 -0.00006 0.00570 0.00564 1.89040 D1 1.05576 -0.00006 -0.00081 0.03043 0.02946 1.08523 D2 -3.09767 -0.00004 -0.00077 0.02725 0.02639 -3.07128 D3 -0.98718 0.00009 -0.00096 0.03576 0.03476 -0.95242 D4 3.13941 -0.00005 -0.00069 0.02372 0.02295 -3.12083 D5 -1.01402 -0.00003 -0.00066 0.02054 0.01988 -0.99415 D6 1.09647 0.00010 -0.00084 0.02905 0.02825 1.12471 D7 -1.05348 0.00007 -0.00086 0.03385 0.03294 -1.02054 D8 1.07628 0.00009 -0.00083 0.03067 0.02986 1.10614 D9 -3.09642 0.00021 -0.00102 0.03918 0.03823 -3.05818 D10 -1.03412 -0.00013 0.00071 -0.03911 -0.03829 -1.07241 D11 3.08417 0.00005 0.00068 -0.03284 -0.03211 3.05207 D12 1.02441 -0.00029 0.00079 -0.04320 -0.04241 0.98200 D13 -3.07452 0.00003 0.00057 -0.03064 -0.03000 -3.10452 D14 1.04378 0.00021 0.00054 -0.02437 -0.02382 1.01995 D15 -1.01599 -0.00013 0.00065 -0.03473 -0.03412 -1.05011 D16 1.07573 -0.00005 0.00076 -0.03961 -0.03882 1.03691 D17 -1.08916 0.00013 0.00073 -0.03334 -0.03264 -1.12180 D18 3.13426 -0.00022 0.00084 -0.04370 -0.04293 3.09133 D19 -3.08745 0.00031 -0.00013 0.02785 0.02783 -3.05962 D20 -1.00670 0.00025 0.00017 0.01621 0.01626 -0.99043 D21 1.11604 0.00016 0.00001 0.02014 0.02015 1.13619 D22 -0.98487 0.00048 0.00043 0.02246 0.02302 -0.96185 D23 1.13498 0.00127 0.00060 0.03711 0.03778 1.17275 D24 -3.04245 0.00037 0.00035 0.03078 0.03127 -3.01118 D25 -3.13444 0.00002 0.00040 0.02380 0.02424 -3.11020 D26 -1.01460 0.00080 0.00057 0.03845 0.03900 -0.97559 D27 1.09116 -0.00010 0.00032 0.03212 0.03250 1.12366 D28 1.06194 0.00009 0.00055 0.02056 0.02111 1.08305 D29 -3.10140 0.00088 0.00072 0.03521 0.03587 -3.06553 D30 -0.99564 -0.00002 0.00048 0.02888 0.02937 -0.96628 D31 0.90872 -0.00095 0.00041 -0.09347 -0.09295 0.81578 D32 3.05624 -0.00076 0.00060 -0.09770 -0.09721 2.95903 D33 -1.17366 -0.00086 0.00054 -0.10011 -0.09958 -1.27324 D34 0.94278 -0.00018 -0.00026 -0.00369 -0.00407 0.93871 D35 -1.21347 -0.00128 -0.00035 -0.02022 -0.02061 -1.23408 D36 2.98826 -0.00040 -0.00014 -0.01646 -0.01671 2.97155 D37 3.03315 0.00034 -0.00015 -0.00984 -0.01006 3.02309 D38 0.87690 -0.00077 -0.00025 -0.02637 -0.02659 0.85031 D39 -1.20456 0.00012 -0.00004 -0.02261 -0.02269 -1.22725 D40 -1.11813 0.00020 -0.00031 -0.00323 -0.00357 -1.12170 D41 3.00880 -0.00090 -0.00040 -0.01977 -0.02011 2.98870 D42 0.92734 -0.00002 -0.00019 -0.01601 -0.01621 0.91113 D43 3.12917 0.00020 0.00003 0.00503 0.00493 3.13411 D44 0.98621 -0.00007 -0.00016 0.01588 0.01585 1.00206 D45 -1.12105 0.00020 -0.00005 0.01395 0.01389 -1.10716 D46 -0.89074 0.00012 -0.00011 0.05115 0.05109 -0.83965 D47 1.20255 0.00018 -0.00011 0.06152 0.06143 1.26398 D48 -2.97613 -0.00005 -0.00025 0.05647 0.05632 -2.91981 D49 1.22006 0.00016 -0.00003 0.06131 0.06130 1.28135 D50 -2.96984 0.00022 -0.00003 0.07168 0.07164 -2.89820 D51 -0.86533 -0.00001 -0.00016 0.06663 0.06653 -0.79880 D52 -2.95126 0.00024 -0.00016 0.06111 0.06099 -2.89027 D53 -0.85796 0.00030 -0.00016 0.07148 0.07133 -0.78664 D54 1.24655 0.00007 -0.00030 0.06643 0.06622 1.31276 D55 3.07155 -0.00021 0.00038 -0.04268 -0.04252 3.02903 D56 0.93841 -0.00037 0.00029 -0.05769 -0.05716 0.88125 D57 -1.14547 -0.00074 0.00027 -0.05100 -0.05074 -1.19621 D58 0.91251 -0.00027 0.00003 -0.06129 -0.06127 0.85124 D59 -1.22101 -0.00037 0.00005 -0.07277 -0.07270 -1.29371 D60 2.99891 0.00002 0.00019 -0.06705 -0.06692 2.93199 D61 -1.18051 -0.00057 -0.00012 -0.07348 -0.07359 -1.25411 D62 2.96915 -0.00066 -0.00010 -0.08496 -0.08502 2.88413 D63 0.90589 -0.00027 0.00003 -0.07924 -0.07924 0.82664 D64 2.97446 -0.00029 0.00006 -0.06981 -0.06980 2.90467 D65 0.84094 -0.00039 0.00008 -0.08130 -0.08122 0.75972 D66 -1.22232 0.00001 0.00022 -0.07557 -0.07545 -1.29777 D67 3.08303 -0.00081 0.00020 -0.07447 -0.07402 3.00901 D68 -1.08855 -0.00073 0.00038 -0.05774 -0.05763 -1.14617 D69 1.00725 -0.00039 0.00034 -0.06448 -0.06414 0.94311 D70 1.02810 -0.00028 0.00006 -0.01569 -0.01532 1.01278 D71 -3.09160 0.00038 0.00006 0.00694 0.00668 -3.08492 D72 -1.05413 -0.00011 0.00006 -0.00483 -0.00476 -1.05889 Item Value Threshold Converged? Maximum Force 0.002332 0.002500 YES RMS Force 0.000601 0.001667 YES Maximum Displacement 0.279344 0.010000 NO RMS Displacement 0.050381 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527578 0.000000 3 C 1.527257 2.495575 0.000000 4 C 2.524398 2.976208 1.535812 0.000000 5 C 2.517285 1.529192 2.978069 2.610600 0.000000 6 C 2.938773 2.531856 2.542727 1.553357 1.549322 7 O 2.430508 1.414167 3.756307 4.296841 2.400577 8 O 2.953498 2.392952 3.642382 3.150853 1.419491 9 O 1.427338 2.362565 2.424585 3.781522 3.732885 10 O 3.647847 3.010317 3.076984 2.453181 2.384402 11 O 2.360612 3.714310 1.424356 2.475227 4.289539 12 O 2.989032 3.685798 2.389224 1.415328 3.196761 13 H 1.096117 2.163632 2.159078 2.757180 2.748547 14 H 2.138152 1.102398 2.656287 3.259028 2.130650 15 H 2.142210 2.676043 1.100864 2.142277 3.292442 16 H 3.466653 3.903634 2.158375 1.110702 3.513659 17 H 3.451441 2.140925 3.909555 3.515811 1.099918 18 H 3.868129 3.461262 3.471014 2.161468 2.157139 19 H 2.452864 1.912568 3.861335 4.707401 3.215570 20 H 3.850788 3.234309 4.334877 3.540355 1.951607 21 H 1.935934 3.201315 2.531474 3.964566 4.434151 22 H 4.283588 3.877943 3.400956 2.599248 3.240328 23 H 3.220346 4.441542 1.967381 2.639157 4.851316 24 H 3.803742 4.244836 3.235964 1.950725 3.418957 6 7 8 9 10 6 C 0.000000 7 O 3.770062 0.000000 8 O 2.451804 2.748155 0.000000 9 O 4.248794 2.755871 4.201225 0.000000 10 O 1.425179 4.259696 3.634438 4.691968 0.000000 11 O 3.824562 4.785240 4.691245 2.755458 4.404540 12 O 2.479094 4.769111 3.089184 4.272552 3.698611 13 H 3.261661 2.725105 2.619803 2.089958 4.286026 14 H 2.744350 2.076442 3.323848 2.615838 2.664041 15 H 2.781773 3.974127 4.278439 2.660608 2.765304 16 H 2.151684 5.281737 4.164363 4.569361 2.559770 17 H 2.153477 2.667360 2.083753 4.498388 2.472355 18 H 1.108105 4.541750 2.590332 5.242967 2.084036 19 H 4.430344 0.971756 3.564484 2.242610 4.851195 20 H 2.654731 3.594182 0.969215 5.144049 3.816878 21 H 4.741185 3.664203 4.789086 0.970606 5.247772 22 H 1.961054 5.182515 4.366922 5.319055 0.970050 23 H 4.095649 5.618260 5.324888 3.646003 4.536928 24 H 2.578358 5.291168 3.176852 5.151661 3.823802 11 12 13 14 15 11 O 0.000000 12 O 2.766239 0.000000 13 H 2.639814 2.668162 0.000000 14 H 3.932402 4.284541 3.053962 0.000000 15 H 2.083323 3.319956 3.054156 2.362274 0.000000 16 H 2.809053 2.076227 3.797907 3.953809 2.400411 17 H 5.281415 4.201897 3.774236 2.397696 4.002514 18 H 4.606327 2.618263 3.962417 3.776957 3.811715 19 H 4.692336 5.182919 2.824923 2.365895 4.027816 20 H 5.390141 3.382341 3.507680 4.046738 4.942021 21 H 2.320024 4.295784 2.342789 3.465843 2.883181 22 H 4.561778 3.834481 4.893791 3.514564 3.042335 23 H 0.969141 2.983369 3.524826 4.533995 2.362637 24 H 3.701203 0.969501 3.450630 4.842638 4.058427 16 17 18 19 20 16 H 0.000000 17 H 4.264093 0.000000 18 H 2.554287 2.551756 0.000000 19 H 5.663135 3.566381 5.295878 0.000000 20 H 4.425578 2.293748 2.383051 4.465868 0.000000 21 H 4.655988 5.296359 5.694278 3.143577 5.711831 22 H 2.280957 3.382793 2.335067 5.732521 4.457903 23 H 2.573545 5.802305 4.787891 5.573518 5.923030 24 H 2.375064 4.294656 2.291463 5.828210 3.181212 21 22 23 24 21 H 0.000000 22 H 5.754285 0.000000 23 H 3.201040 4.486574 0.000000 24 H 5.238680 3.868448 3.808114 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484504 1.129667 -0.161285 2 6 0 1.371696 0.017338 0.394690 3 6 0 -0.929674 0.982527 0.396360 4 6 0 -1.550854 -0.357381 -0.024947 5 6 0 0.860962 -1.356429 -0.041592 6 6 0 -0.623171 -1.541437 0.362784 7 8 0 2.713469 0.170238 -0.024993 8 8 0 1.030511 -1.473084 -1.446084 9 8 0 1.064287 2.357011 0.280046 10 8 0 -0.635130 -1.754038 1.771965 11 8 0 -1.658496 2.115145 -0.067088 12 8 0 -1.825571 -0.296355 -1.412016 13 1 0 0.457188 1.076120 -1.255752 14 1 0 1.303075 0.052459 1.494390 15 1 0 -0.866188 0.987680 1.495380 16 1 0 -2.495183 -0.496064 0.543094 17 1 0 1.447172 -2.120116 0.490347 18 1 0 -0.998853 -2.442737 -0.161065 19 1 0 2.920242 1.107463 0.127205 20 1 0 0.819699 -2.384375 -1.700024 21 1 0 0.459863 3.059420 -0.008687 22 1 0 -1.549113 -1.924981 2.048388 23 1 0 -2.569588 2.060643 0.258759 24 1 0 -2.121664 -1.172563 -1.702738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0069180 0.9896637 0.6886236 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 847.6497141126 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.126006239 A.U. after 14 cycles Convg = 0.2939D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000983376 RMS 0.000361086 Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.64D-01 RLast= 4.11D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00428 0.00484 0.00762 0.01069 0.01314 Eigenvalues --- 0.01322 0.01329 0.01355 0.01389 0.02210 Eigenvalues --- 0.02295 0.04473 0.04554 0.04668 0.04728 Eigenvalues --- 0.04767 0.04822 0.05220 0.05636 0.05828 Eigenvalues --- 0.05852 0.06774 0.06843 0.06973 0.07153 Eigenvalues --- 0.07301 0.07408 0.09783 0.10719 0.11061 Eigenvalues --- 0.15559 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16086 0.16327 0.16706 0.17297 0.17687 Eigenvalues --- 0.17881 0.20254 0.25803 0.25967 0.26078 Eigenvalues --- 0.27173 0.28022 0.28454 0.33813 0.34344 Eigenvalues --- 0.34368 0.34385 0.34398 0.34431 0.40501 Eigenvalues --- 0.41154 0.41270 0.41357 0.41390 0.42186 Eigenvalues --- 0.50714 0.51304 0.51344 0.51359 0.51461 Eigenvalues --- 0.514911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.488 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.80694 0.14397 0.04908 Cosine: 0.770 > 0.500 Length: 1.301 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01864335 RMS(Int)= 0.00024149 Iteration 2 RMS(Cart)= 0.00026783 RMS(Int)= 0.00004391 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88670 0.00028 -0.00073 0.00397 0.00328 2.88999 R2 2.88610 -0.00000 -0.00069 0.00331 0.00264 2.88874 R3 2.69728 0.00005 0.00053 0.00005 0.00058 2.69786 R4 2.07136 0.00011 0.00046 -0.00076 -0.00030 2.07106 R5 2.88975 0.00091 -0.00084 0.00381 0.00298 2.89273 R6 2.67239 -0.00006 0.00160 -0.00227 -0.00067 2.67171 R7 2.08323 -0.00004 -0.00043 0.00039 -0.00004 2.08319 R8 2.90226 0.00065 -0.00014 0.00224 0.00210 2.90436 R9 2.69164 -0.00043 0.00100 -0.00214 -0.00115 2.69049 R10 2.08033 -0.00025 -0.00013 -0.00052 -0.00066 2.07967 R11 2.93542 0.00006 -0.00122 0.00208 0.00082 2.93624 R12 2.67458 -0.00013 0.00191 -0.00365 -0.00174 2.67284 R13 2.09892 -0.00002 -0.00062 0.00146 0.00083 2.09976 R14 2.92779 -0.00085 -0.00181 -0.00033 -0.00217 2.92563 R15 2.68245 0.00001 0.00112 -0.00179 -0.00067 2.68178 R16 2.07854 -0.00007 -0.00006 0.00014 0.00008 2.07863 R17 2.69320 -0.00050 0.00136 -0.00365 -0.00229 2.69091 R18 2.09402 -0.00020 -0.00064 0.00097 0.00033 2.09435 R19 1.83635 0.00053 -0.00006 0.00081 0.00075 1.83711 R20 1.83155 0.00007 0.00018 -0.00042 -0.00025 1.83131 R21 1.83418 0.00040 0.00018 0.00019 0.00037 1.83455 R22 1.83313 0.00010 0.00014 -0.00028 -0.00015 1.83298 R23 1.83141 0.00019 0.00019 -0.00026 -0.00006 1.83135 R24 1.83209 0.00018 0.00019 -0.00035 -0.00016 1.83193 A1 1.91212 0.00040 0.00346 0.00549 0.00913 1.92125 A2 1.85218 0.00018 0.00047 0.00187 0.00219 1.85438 A3 1.92017 -0.00038 -0.00127 -0.00483 -0.00611 1.91407 A4 1.92418 0.00056 -0.00003 0.00716 0.00705 1.93122 A5 1.91431 -0.00039 -0.00023 -0.00673 -0.00698 1.90733 A6 1.93999 -0.00035 -0.00237 -0.00254 -0.00485 1.93514 A7 1.93515 -0.00012 0.00221 0.00117 0.00353 1.93867 A8 1.94369 -0.00011 -0.00071 0.00299 0.00216 1.94585 A9 1.87939 0.00012 -0.00046 -0.00404 -0.00448 1.87491 A10 1.90641 0.00060 -0.00017 0.00560 0.00535 1.91176 A11 1.86757 -0.00015 0.00097 -0.00467 -0.00371 1.86386 A12 1.93014 -0.00036 -0.00182 -0.00153 -0.00331 1.92683 A13 1.93736 -0.00011 0.00294 -0.00130 0.00178 1.93914 A14 1.85291 0.00015 0.00003 -0.00015 -0.00018 1.85273 A15 1.88669 0.00006 -0.00118 -0.00086 -0.00205 1.88464 A16 1.97962 0.00010 -0.00034 0.00077 0.00038 1.98001 A17 1.87682 -0.00006 0.00034 -0.00099 -0.00066 1.87616 A18 1.92902 -0.00014 -0.00190 0.00249 0.00062 1.92965 A19 1.93371 0.00038 -0.00110 0.00026 -0.00074 1.93298 A20 1.88571 -0.00001 0.00048 -0.00403 -0.00357 1.88214 A21 1.88864 -0.00009 0.00106 -0.00025 0.00078 1.88942 A22 1.97514 -0.00057 -0.00170 0.00264 0.00092 1.97605 A23 1.85972 0.00006 0.00272 -0.00168 0.00100 1.86072 A24 1.91938 0.00025 -0.00138 0.00310 0.00173 1.92112 A25 1.93130 0.00043 -0.00112 -0.00206 -0.00307 1.92823 A26 1.89254 0.00046 -0.00006 0.00309 0.00299 1.89553 A27 1.88364 -0.00016 0.00125 -0.00123 -0.00001 1.88363 A28 1.94212 -0.00098 -0.00066 -0.00099 -0.00164 1.94047 A29 1.87696 -0.00001 0.00167 -0.00215 -0.00054 1.87642 A30 1.93670 0.00029 -0.00107 0.00330 0.00225 1.93894 A31 1.99974 -0.00033 -0.00359 0.00032 -0.00316 1.99658 A32 1.93425 -0.00005 -0.00041 -0.00068 -0.00114 1.93311 A33 1.87499 0.00012 0.00242 -0.00010 0.00229 1.87728 A34 1.85868 0.00024 0.00065 -0.00311 -0.00248 1.85619 A35 1.87392 -0.00018 0.00203 -0.00266 -0.00068 1.87324 A36 1.92118 0.00023 -0.00107 0.00660 0.00555 1.92673 A37 1.83349 0.00043 0.00030 0.00219 0.00249 1.83598 A38 1.88654 -0.00071 -0.00164 0.00012 -0.00152 1.88502 A39 1.85183 0.00037 -0.00024 0.00303 0.00279 1.85462 A40 1.89226 -0.00028 -0.00130 0.00137 0.00007 1.89232 A41 1.90384 -0.00053 -0.00177 0.00065 -0.00112 1.90271 A42 1.89040 -0.00023 -0.00156 0.00230 0.00075 1.89115 D1 1.08523 -0.00085 -0.01165 -0.00758 -0.01918 1.06604 D2 -3.07128 -0.00024 -0.01082 0.00247 -0.00833 -3.07961 D3 -0.95242 -0.00068 -0.01378 -0.00023 -0.01402 -0.96643 D4 -3.12083 0.00013 -0.00952 0.00487 -0.00463 -3.12546 D5 -0.99415 0.00073 -0.00870 0.01491 0.00622 -0.98792 D6 1.12471 0.00030 -0.01166 0.01221 0.00054 1.12525 D7 -1.02054 -0.00039 -0.01276 0.00029 -0.01247 -1.03301 D8 1.10614 0.00022 -0.01193 0.01033 -0.00161 1.10453 D9 -3.05818 -0.00022 -0.01490 0.00763 -0.00730 -3.06548 D10 -1.07241 0.00078 0.01265 0.00841 0.02101 -1.05140 D11 3.05207 0.00062 0.01124 0.00835 0.01957 3.07164 D12 0.98200 0.00068 0.01403 0.00595 0.01998 1.00198 D13 -3.10452 -0.00000 0.01000 -0.00124 0.00869 -3.09584 D14 1.01995 -0.00016 0.00859 -0.00131 0.00725 1.02721 D15 -1.05011 -0.00010 0.01138 -0.00371 0.00766 -1.04245 D16 1.03691 0.00032 0.01313 0.00169 0.01480 1.05171 D17 -1.12180 0.00017 0.01172 0.00162 0.01336 -1.10843 D18 3.09133 0.00022 0.01451 -0.00077 0.01377 3.10510 D19 -3.05962 -0.00028 -0.00632 0.00997 0.00356 -3.05606 D20 -0.99043 0.00060 -0.00191 0.02138 0.01956 -0.97087 D21 1.13619 0.00025 -0.00379 0.01605 0.01225 1.14843 D22 -0.96185 0.00020 -0.00128 0.00226 0.00092 -0.96093 D23 1.17275 -0.00045 -0.00283 0.00175 -0.00111 1.17165 D24 -3.01118 0.00007 -0.00341 0.00675 0.00329 -3.00788 D25 -3.11020 0.00000 -0.00174 -0.00610 -0.00788 -3.11808 D26 -0.97559 -0.00064 -0.00328 -0.00661 -0.00991 -0.98550 D27 1.12366 -0.00012 -0.00387 -0.00162 -0.00551 1.11815 D28 1.08305 0.00019 -0.00002 -0.00468 -0.00472 1.07833 D29 -3.06553 -0.00046 -0.00157 -0.00519 -0.00675 -3.07228 D30 -0.96628 0.00006 -0.00215 -0.00019 -0.00235 -0.96863 D31 0.81578 -0.00046 0.02099 -0.06386 -0.04293 0.77285 D32 2.95903 -0.00026 0.02319 -0.05652 -0.03326 2.92577 D33 -1.27324 -0.00029 0.02321 -0.05972 -0.03652 -1.30976 D34 0.93871 -0.00020 -0.00111 -0.00155 -0.00262 0.93609 D35 -1.23408 0.00028 0.00140 -0.00227 -0.00086 -1.23494 D36 2.97155 0.00003 0.00218 -0.00358 -0.00137 2.97018 D37 3.02309 -0.00002 0.00081 -0.00214 -0.00131 3.02178 D38 0.85031 0.00046 0.00332 -0.00286 0.00045 0.85076 D39 -1.22725 0.00022 0.00410 -0.00417 -0.00006 -1.22731 D40 -1.12170 -0.00017 -0.00157 0.00082 -0.00074 -1.12245 D41 2.98870 0.00031 0.00094 0.00010 0.00102 2.98972 D42 0.91113 0.00006 0.00172 -0.00121 0.00051 0.91165 D43 3.13411 0.00001 -0.00074 0.00670 0.00602 3.14012 D44 1.00206 -0.00002 -0.00423 0.00796 0.00367 1.00573 D45 -1.10716 0.00009 -0.00308 0.00688 0.00380 -1.10335 D46 -0.83965 -0.00033 -0.01069 -0.00881 -0.01952 -0.85917 D47 1.26398 -0.00030 -0.01267 -0.01318 -0.02585 1.23813 D48 -2.91981 0.00002 -0.01271 -0.00559 -0.01831 -2.93812 D49 1.28135 -0.00047 -0.01205 -0.01198 -0.02403 1.25732 D50 -2.89820 -0.00044 -0.01402 -0.01635 -0.03037 -2.92856 D51 -0.79880 -0.00012 -0.01406 -0.00876 -0.02283 -0.82163 D52 -2.89027 -0.00046 -0.01297 -0.00767 -0.02064 -2.91091 D53 -0.78664 -0.00043 -0.01494 -0.01204 -0.02698 -0.81361 D54 1.31276 -0.00011 -0.01498 -0.00445 -0.01944 1.29332 D55 3.02903 -0.00048 0.01104 -0.05357 -0.04249 2.98655 D56 0.88125 -0.00057 0.01320 -0.05275 -0.03959 0.84166 D57 -1.19621 -0.00046 0.01182 -0.05448 -0.04266 -1.23887 D58 0.85124 0.00031 0.01206 0.00711 0.01918 0.87042 D59 -1.29371 0.00041 0.01441 0.01007 0.02448 -1.26923 D60 2.93199 0.00012 0.01430 0.00533 0.01964 2.95163 D61 -1.25411 0.00009 0.01331 0.00527 0.01857 -1.23554 D62 2.88413 0.00020 0.01566 0.00823 0.02387 2.90800 D63 0.82664 -0.00009 0.01555 0.00349 0.01904 0.84568 D64 2.90467 0.00034 0.01394 0.00321 0.01715 2.92182 D65 0.75972 0.00045 0.01629 0.00617 0.02245 0.78217 D66 -1.29777 0.00015 0.01618 0.00143 0.01762 -1.28015 D67 3.00901 -0.00055 0.01574 -0.06361 -0.04791 2.96110 D68 -1.14617 -0.00034 0.01390 -0.06476 -0.05080 -1.19698 D69 0.94311 -0.00081 0.01486 -0.06593 -0.05108 0.89203 D70 1.01278 0.00004 0.00342 -0.00809 -0.00472 1.00806 D71 -3.08492 -0.00024 -0.00085 -0.01022 -0.01102 -3.09594 D72 -1.05889 -0.00022 0.00135 -0.01173 -0.01038 -1.06927 Item Value Threshold Converged? Maximum Force 0.000983 0.002500 YES RMS Force 0.000361 0.001667 YES Maximum Displacement 0.093078 0.010000 NO RMS Displacement 0.018636 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529316 0.000000 3 C 1.528653 2.506161 0.000000 4 C 2.528010 2.978516 1.536923 0.000000 5 C 2.523070 1.530767 2.983679 2.607352 0.000000 6 C 2.940421 2.529507 2.543353 1.553794 1.548176 7 O 2.433468 1.413810 3.765327 4.299100 2.406142 8 O 2.961814 2.396543 3.637959 3.134630 1.419137 9 O 1.427644 2.366164 2.431927 3.788473 3.739058 10 O 3.622566 2.988797 3.060157 2.451610 2.380310 11 O 2.361115 3.722072 1.423749 2.475982 4.290439 12 O 2.989072 3.675639 2.386324 1.414408 3.180348 13 H 1.095958 2.160591 2.155077 2.761756 2.755213 14 H 2.136285 1.102376 2.671341 3.263763 2.129189 15 H 2.141642 2.695881 1.100516 2.142494 3.306305 16 H 3.470478 3.911150 2.160258 1.111144 3.514159 17 H 3.456129 2.142327 3.918374 3.514989 1.099962 18 H 3.879279 3.461525 3.474878 2.163714 2.155753 19 H 2.441562 1.914261 3.863576 4.702913 3.218696 20 H 3.869919 3.233569 4.351959 3.554489 1.950183 21 H 1.938257 3.205733 2.533924 3.972582 4.441949 22 H 4.254744 3.855845 3.374898 2.595219 3.237014 23 H 3.220621 4.450481 1.966073 2.640371 4.852727 24 H 3.787725 4.208937 3.231917 1.950353 3.370651 6 7 8 9 10 6 C 0.000000 7 O 3.771030 0.000000 8 O 2.449179 2.763656 0.000000 9 O 4.248981 2.758715 4.212589 0.000000 10 O 1.423968 4.241331 3.632706 4.659858 0.000000 11 O 3.824830 4.790632 4.678032 2.767927 4.391338 12 O 2.479462 4.757559 3.054092 4.277520 3.700004 13 H 3.271168 2.722593 2.629782 2.086710 4.272393 14 H 2.736096 2.073785 3.324768 2.616262 2.631492 15 H 2.781891 3.992426 4.282689 2.663901 2.744750 16 H 2.153149 5.288469 4.148362 4.577595 2.570048 17 H 2.152101 2.671364 2.085049 4.503274 2.476368 18 H 1.108281 4.547183 2.594306 5.251552 2.087064 19 H 4.428661 0.972155 3.565896 2.235444 4.834510 20 H 2.674161 3.590773 0.969086 5.160081 3.835026 21 H 4.742994 3.669313 4.802902 0.970801 5.215010 22 H 1.959975 5.163557 4.366605 5.280620 0.969972 23 H 4.096462 5.624736 5.309744 3.656471 4.529252 24 H 2.564067 5.248332 3.098955 5.142316 3.826554 11 12 13 14 15 11 O 0.000000 12 O 2.763045 0.000000 13 H 2.628129 2.668676 0.000000 14 H 3.948979 4.279068 3.049793 0.000000 15 H 2.082968 3.317117 3.050308 2.389765 0.000000 16 H 2.810887 2.077003 3.801027 3.966279 2.401782 17 H 5.286150 4.186485 3.779115 2.396684 4.022321 18 H 4.610792 2.630075 3.986800 3.766845 3.810096 19 H 4.687959 5.158457 2.796269 2.379407 4.046592 20 H 5.402221 3.386829 3.534264 4.042179 4.962150 21 H 2.330418 4.308553 2.345840 3.465455 2.874012 22 H 4.540497 3.842735 4.879599 3.480219 3.003568 23 H 0.969107 2.983241 3.515393 4.552636 2.360176 24 H 3.705365 0.969417 3.432948 4.816149 4.056942 16 17 18 19 20 16 H 0.000000 17 H 4.268752 0.000000 18 H 2.549410 2.542515 0.000000 19 H 5.665869 3.576030 5.297500 0.000000 20 H 4.439446 2.277318 2.413715 4.454202 0.000000 21 H 4.662286 5.302428 5.706982 3.134755 5.736332 22 H 2.286660 3.386909 2.342477 5.712492 4.485032 23 H 2.575655 5.808489 4.790368 5.572097 5.936032 24 H 2.392544 4.246263 2.287875 5.776496 3.143037 21 22 23 24 21 H 0.000000 22 H 5.713517 0.000000 23 H 3.207156 4.469681 0.000000 24 H 5.242871 3.892337 3.824626 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201991 1.213330 -0.156941 2 6 0 1.332020 0.337807 0.386474 3 6 0 -1.142505 0.734733 0.390834 4 6 0 -1.422588 -0.718884 -0.022303 5 6 0 1.153544 -1.120640 -0.042859 6 6 0 -0.240684 -1.643349 0.381114 7 8 0 2.597772 0.803858 -0.037232 8 8 0 1.326212 -1.203063 -1.449039 9 8 0 0.480197 2.542872 0.282475 10 8 0 -0.192442 -1.813378 1.794071 11 8 0 -2.115992 1.657134 -0.087244 12 8 0 -1.690878 -0.730629 -1.410984 13 1 0 0.186928 1.158874 -1.251441 14 1 0 1.264213 0.356500 1.486604 15 1 0 -1.090850 0.762263 1.489792 16 1 0 -2.311505 -1.075693 0.540861 17 1 0 1.907436 -1.723465 0.484556 18 1 0 -0.393670 -2.619771 -0.120367 19 1 0 2.567563 1.768085 0.082935 20 1 0 1.375939 -2.140323 -1.690282 21 1 0 -0.276280 3.084615 0.005508 22 1 0 -1.040755 -2.180757 2.087742 23 1 0 -2.989596 1.390392 0.236537 24 1 0 -1.729051 -1.653041 -1.706734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0075416 0.9888561 0.6913542 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 847.8569476636 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.126365859 A.U. after 13 cycles Convg = 0.9331D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000797426 RMS 0.000276167 Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 1.74D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00267 0.00429 0.00599 0.00758 0.01313 Eigenvalues --- 0.01322 0.01326 0.01329 0.01540 0.02221 Eigenvalues --- 0.02274 0.04476 0.04546 0.04736 0.04754 Eigenvalues --- 0.04767 0.04879 0.05614 0.05635 0.05787 Eigenvalues --- 0.05898 0.06770 0.06891 0.07059 0.07176 Eigenvalues --- 0.07324 0.08165 0.09883 0.10580 0.11141 Eigenvalues --- 0.15474 0.15983 0.16000 0.16007 0.16013 Eigenvalues --- 0.16302 0.16397 0.16612 0.17254 0.17728 Eigenvalues --- 0.18013 0.20130 0.25830 0.26034 0.26279 Eigenvalues --- 0.27436 0.27834 0.30172 0.33847 0.34341 Eigenvalues --- 0.34369 0.34388 0.34404 0.34857 0.40921 Eigenvalues --- 0.41114 0.41275 0.41370 0.41373 0.43168 Eigenvalues --- 0.50654 0.51304 0.51342 0.51360 0.51482 Eigenvalues --- 0.515641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.342 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.06397 -0.98939 -0.05215 -0.02243 Cosine: 0.919 > 0.500 Length: 1.107 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04189345 RMS(Int)= 0.00312629 Iteration 2 RMS(Cart)= 0.00308721 RMS(Int)= 0.00006578 Iteration 3 RMS(Cart)= 0.00001746 RMS(Int)= 0.00006462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006462 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88999 -0.00080 0.00375 -0.00191 0.00189 2.89187 R2 2.88874 -0.00080 0.00305 -0.00270 0.00036 2.88910 R3 2.69786 -0.00070 0.00040 -0.00333 -0.00293 2.69493 R4 2.07106 0.00053 -0.00050 0.00203 0.00154 2.07260 R5 2.89273 -0.00027 0.00349 0.00002 0.00350 2.89623 R6 2.67171 -0.00017 -0.00136 -0.00290 -0.00426 2.66746 R7 2.08319 0.00004 0.00014 0.00057 0.00071 2.08390 R8 2.90436 0.00030 0.00229 0.00256 0.00487 2.90923 R9 2.69049 -0.00017 -0.00162 -0.00215 -0.00377 2.68672 R10 2.07967 0.00014 -0.00064 0.00071 0.00008 2.07975 R11 2.93624 -0.00044 0.00134 -0.00077 0.00053 2.93678 R12 2.67284 0.00033 -0.00262 -0.00192 -0.00454 2.66830 R13 2.09976 -0.00013 0.00114 0.00080 0.00194 2.10170 R14 2.92563 -0.00024 -0.00160 0.00164 0.00003 2.92566 R15 2.68178 0.00037 -0.00117 0.00005 -0.00112 2.68066 R16 2.07863 -0.00019 0.00011 -0.00084 -0.00072 2.07791 R17 2.69091 0.00006 -0.00298 -0.00278 -0.00575 2.68516 R18 2.09435 -0.00024 0.00062 0.00000 0.00062 2.09497 R19 1.83711 0.00011 0.00082 0.00057 0.00139 1.83850 R20 1.83131 0.00014 -0.00034 0.00006 -0.00028 1.83103 R21 1.83455 0.00020 0.00032 0.00048 0.00080 1.83534 R22 1.83298 0.00028 -0.00021 0.00074 0.00052 1.83350 R23 1.83135 0.00024 -0.00015 0.00047 0.00032 1.83167 R24 1.83193 0.00022 -0.00025 0.00027 0.00002 1.83196 A1 1.92125 0.00023 0.00824 0.00150 0.00950 1.93076 A2 1.85438 0.00002 0.00215 -0.00144 0.00057 1.85494 A3 1.91407 -0.00005 -0.00597 0.00259 -0.00331 1.91076 A4 1.93122 -0.00004 0.00752 0.00167 0.00916 1.94038 A5 1.90733 -0.00002 -0.00731 -0.00043 -0.00767 1.89966 A6 1.93514 -0.00013 -0.00418 -0.00383 -0.00802 1.92712 A7 1.93867 -0.00008 0.00279 -0.00237 0.00022 1.93889 A8 1.94585 -0.00032 0.00260 -0.00284 -0.00023 1.94562 A9 1.87491 0.00038 -0.00458 0.00539 0.00083 1.87575 A10 1.91176 0.00019 0.00579 0.00105 0.00691 1.91867 A11 1.86386 -0.00005 -0.00434 -0.00098 -0.00531 1.85855 A12 1.92683 -0.00011 -0.00276 -0.00010 -0.00287 1.92396 A13 1.93914 -0.00025 0.00067 -0.00595 -0.00547 1.93368 A14 1.85273 -0.00011 -0.00021 -0.00245 -0.00257 1.85017 A15 1.88464 0.00032 -0.00170 0.00438 0.00269 1.88733 A16 1.98001 0.00017 0.00058 0.00066 0.00126 1.98127 A17 1.87616 0.00012 -0.00084 0.00555 0.00476 1.88092 A18 1.92965 -0.00025 0.00144 -0.00215 -0.00075 1.92890 A19 1.93298 0.00020 -0.00038 -0.00171 -0.00230 1.93067 A20 1.88214 0.00022 -0.00399 0.00001 -0.00391 1.87823 A21 1.88942 -0.00002 0.00043 0.00201 0.00250 1.89192 A22 1.97605 -0.00043 0.00161 0.00019 0.00182 1.97787 A23 1.86072 -0.00001 -0.00003 -0.00014 -0.00008 1.86064 A24 1.92112 0.00005 0.00247 -0.00026 0.00217 1.92329 A25 1.92823 0.00023 -0.00288 -0.00080 -0.00390 1.92433 A26 1.89553 0.00045 0.00319 0.00702 0.01025 1.90578 A27 1.88363 -0.00018 -0.00047 -0.00150 -0.00191 1.88173 A28 1.94047 -0.00063 -0.00154 -0.00375 -0.00520 1.93527 A29 1.87642 0.00011 -0.00124 0.00177 0.00058 1.87700 A30 1.93894 0.00002 0.00291 -0.00283 0.00002 1.93896 A31 1.99658 -0.00058 -0.00198 -0.00447 -0.00671 1.98987 A32 1.93311 -0.00004 -0.00104 0.00062 -0.00038 1.93274 A33 1.87728 0.00013 0.00145 -0.00084 0.00070 1.87798 A34 1.85619 0.00066 -0.00290 0.00757 0.00474 1.86093 A35 1.87324 0.00014 -0.00154 0.00224 0.00077 1.87401 A36 1.92673 -0.00031 0.00640 -0.00532 0.00102 1.92775 A37 1.83598 -0.00006 0.00252 -0.00030 0.00222 1.83821 A38 1.88502 -0.00045 -0.00095 -0.00211 -0.00306 1.88196 A39 1.85462 -0.00032 0.00306 -0.00250 0.00057 1.85519 A40 1.89232 -0.00017 0.00061 0.00062 0.00123 1.89355 A41 1.90271 -0.00037 -0.00047 -0.00170 -0.00217 1.90055 A42 1.89115 -0.00000 0.00143 0.00363 0.00506 1.89621 D1 1.06604 -0.00001 -0.01549 0.00322 -0.01238 1.05366 D2 -3.07961 -0.00004 -0.00428 0.00087 -0.00348 -3.08309 D3 -0.96643 -0.00012 -0.00909 0.00252 -0.00661 -0.97305 D4 -3.12546 0.00008 -0.00089 0.00518 0.00425 -3.12121 D5 -0.98792 0.00005 0.01032 0.00283 0.01315 -0.97477 D6 1.12525 -0.00004 0.00551 0.00448 0.01002 1.13526 D7 -1.03301 -0.00009 -0.00788 0.00118 -0.00674 -1.03975 D8 1.10453 -0.00012 0.00333 -0.00117 0.00216 1.10669 D9 -3.06548 -0.00021 -0.00148 0.00048 -0.00097 -3.06646 D10 -1.05140 0.00008 0.01709 -0.00666 0.01053 -1.04088 D11 3.07164 0.00009 0.01613 -0.00225 0.01394 3.08558 D12 1.00198 0.00028 0.01543 -0.00066 0.01481 1.01679 D13 -3.09584 -0.00006 0.00508 -0.00681 -0.00175 -3.09759 D14 1.02721 -0.00005 0.00412 -0.00240 0.00166 1.02886 D15 -1.04245 0.00014 0.00341 -0.00082 0.00253 -1.03992 D16 1.05171 0.00015 0.01027 -0.00281 0.00747 1.05918 D17 -1.10843 0.00016 0.00931 0.00160 0.01088 -1.09755 D18 3.10510 0.00035 0.00861 0.00319 0.01175 3.11685 D19 -3.05606 -0.00009 0.00629 0.00947 0.01583 -3.04023 D20 -0.97087 0.00017 0.02146 0.01132 0.03275 -0.93813 D21 1.14843 0.00002 0.01449 0.00932 0.02379 1.17223 D22 -0.96093 -0.00018 0.00125 -0.00176 -0.00047 -0.96139 D23 1.17165 -0.00052 -0.00040 -0.00233 -0.00272 1.16893 D24 -3.00788 -0.00034 0.00464 -0.00258 0.00210 -3.00578 D25 -3.11808 0.00014 -0.00792 0.00273 -0.00519 -3.12326 D26 -0.98550 -0.00020 -0.00957 0.00217 -0.00744 -0.99294 D27 1.11815 -0.00002 -0.00454 0.00192 -0.00262 1.11553 D28 1.07833 0.00020 -0.00530 0.00285 -0.00244 1.07589 D29 -3.07228 -0.00014 -0.00695 0.00228 -0.00470 -3.07698 D30 -0.96863 0.00004 -0.00191 0.00204 0.00012 -0.96850 D31 0.77285 0.00004 -0.05400 -0.05574 -0.10970 0.66315 D32 2.92577 -0.00015 -0.04466 -0.05997 -0.10467 2.82110 D33 -1.30976 -0.00016 -0.04810 -0.06060 -0.10870 -1.41847 D34 0.93609 0.00021 -0.00223 0.01055 0.00825 0.94433 D35 -1.23494 0.00048 -0.00127 0.01142 0.01011 -1.22483 D36 2.97018 0.00030 -0.00222 0.01062 0.00833 2.97851 D37 3.02178 0.00001 -0.00163 0.00358 0.00191 3.02369 D38 0.85076 0.00028 -0.00067 0.00445 0.00377 0.85452 D39 -1.22731 0.00010 -0.00163 0.00365 0.00199 -1.22532 D40 -1.12245 -0.00010 -0.00003 0.00525 0.00521 -1.11724 D41 2.98972 0.00016 0.00093 0.00612 0.00707 2.99678 D42 0.91165 -0.00001 -0.00002 0.00531 0.00529 0.91693 D43 3.14012 -0.00012 0.00667 0.00830 0.01491 -3.12816 D44 1.00573 0.00016 0.00562 0.01706 0.02275 1.02848 D45 -1.10335 0.00007 0.00526 0.01099 0.01625 -1.08710 D46 -0.85917 -0.00028 -0.01657 -0.01173 -0.02828 -0.88745 D47 1.23813 0.00014 -0.02255 -0.00454 -0.02709 1.21104 D48 -2.93812 -0.00018 -0.01445 -0.01121 -0.02563 -2.96374 D49 1.25732 -0.00015 -0.02090 -0.01284 -0.03375 1.22356 D50 -2.92856 0.00027 -0.02688 -0.00565 -0.03256 -2.96113 D51 -0.82163 -0.00006 -0.01877 -0.01232 -0.03110 -0.85272 D52 -2.91091 -0.00036 -0.01687 -0.01314 -0.02999 -2.94091 D53 -0.81361 0.00006 -0.02285 -0.00595 -0.02880 -0.84241 D54 1.29332 -0.00026 -0.01474 -0.01262 -0.02733 1.26599 D55 2.98655 -0.00054 -0.04967 -0.11490 -0.16466 2.82188 D56 0.84166 -0.00067 -0.04737 -0.11285 -0.16012 0.68154 D57 -1.23887 -0.00041 -0.05010 -0.11263 -0.16273 -1.40161 D58 0.87042 0.00027 0.01573 0.00706 0.02273 0.89315 D59 -1.26923 0.00022 0.02045 0.00363 0.02407 -1.24516 D60 2.95163 0.00018 0.01528 0.00482 0.02006 2.97169 D61 -1.23554 -0.00004 0.01468 0.00123 0.01588 -1.21965 D62 2.90800 -0.00009 0.01940 -0.00220 0.01722 2.92522 D63 0.84568 -0.00013 0.01423 -0.00101 0.01321 0.85889 D64 2.92182 0.00025 0.01283 0.00586 0.01865 2.94047 D65 0.78217 0.00020 0.01755 0.00243 0.01998 0.80216 D66 -1.28015 0.00016 0.01238 0.00362 0.01597 -1.26418 D67 2.96110 -0.00062 -0.05716 -0.13041 -0.18745 2.77365 D68 -1.19698 -0.00043 -0.05962 -0.12912 -0.18885 -1.38582 D69 0.89203 -0.00070 -0.06026 -0.13126 -0.19154 0.70049 D70 1.00806 -0.00001 -0.00638 -0.01682 -0.02308 0.98497 D71 -3.09594 -0.00031 -0.01143 -0.01693 -0.02847 -3.12441 D72 -1.06927 0.00006 -0.01160 -0.01277 -0.02437 -1.09364 Item Value Threshold Converged? Maximum Force 0.000797 0.002500 YES RMS Force 0.000276 0.001667 YES Maximum Displacement 0.259919 0.010000 NO RMS Displacement 0.041857 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530314 0.000000 3 C 1.528846 2.515440 0.000000 4 C 2.525543 2.978877 1.539499 0.000000 5 C 2.525611 1.532617 2.989174 2.601949 0.000000 6 C 2.938523 2.527609 2.543675 1.554077 1.548193 7 O 2.432294 1.411557 3.769725 4.296100 2.411722 8 O 2.972827 2.406377 3.637716 3.113403 1.418544 9 O 1.426095 2.366265 2.438500 3.791361 3.740477 10 O 3.598223 2.974118 3.041464 2.449081 2.382147 11 O 2.357438 3.725423 1.421753 2.477554 4.289331 12 O 2.974389 3.655427 2.383160 1.412004 3.155608 13 H 1.096770 2.159652 2.150201 2.754755 2.758028 14 H 2.138057 1.102753 2.686893 3.269998 2.127033 15 H 2.143845 2.716491 1.100557 2.148349 3.322030 16 H 3.471864 3.920400 2.165142 1.112173 3.514188 17 H 3.457071 2.142233 3.925795 3.513041 1.099580 18 H 3.886672 3.463066 3.478767 2.164730 2.156591 19 H 2.402152 1.914356 3.845195 4.674117 3.213017 20 H 3.909773 3.218942 4.428672 3.651172 1.947498 21 H 1.937587 3.205963 2.529054 3.970965 4.443688 22 H 4.216768 3.834905 3.334957 2.583379 3.239265 23 H 3.217022 4.455527 1.962994 2.649451 4.855659 24 H 3.702268 4.089702 3.215939 1.951608 3.231221 6 7 8 9 10 6 C 0.000000 7 O 3.771777 0.000000 8 O 2.444353 2.786541 0.000000 9 O 4.246837 2.750967 4.222767 0.000000 10 O 1.420925 4.230831 3.631609 4.633816 0.000000 11 O 3.824335 4.786947 4.667980 2.774094 4.374617 12 O 2.479214 4.730520 3.006573 4.266108 3.698919 13 H 3.274650 2.720359 2.641792 2.080353 4.256700 14 H 2.727776 2.070097 3.329446 2.622669 2.606602 15 H 2.783406 4.008452 4.291978 2.673880 2.724908 16 H 2.154074 5.293686 4.125507 4.588146 2.580154 17 H 2.152278 2.675587 2.084252 4.503310 2.488947 18 H 1.108609 4.554062 2.594502 5.256681 2.085402 19 H 4.419192 0.972893 3.544241 2.203332 4.836871 20 H 2.755354 3.532466 0.968938 5.175611 3.889825 21 H 4.737634 3.667240 4.816954 0.971223 5.179654 22 H 1.958310 5.147770 4.365820 5.237649 0.970249 23 H 4.100573 5.622802 5.302190 3.659171 4.517273 24 H 2.511351 5.101148 2.895549 5.067698 3.809618 11 12 13 14 15 11 O 0.000000 12 O 2.762001 0.000000 13 H 2.613076 2.645761 0.000000 14 H 3.963507 4.267967 3.050383 0.000000 15 H 2.080737 3.317114 3.048825 2.419586 0.000000 16 H 2.814710 2.077259 3.793994 3.985435 2.413190 17 H 5.287660 4.164328 3.780297 2.391824 4.042394 18 H 4.615433 2.643720 4.004140 3.756662 3.809533 19 H 4.648389 5.082632 2.723289 2.420540 4.064603 20 H 5.483834 3.489571 3.588245 4.021789 5.030903 21 H 2.328144 4.303097 2.348003 3.466432 2.861973 22 H 4.502598 3.845081 4.853231 3.448361 2.952575 23 H 0.969277 2.999727 3.504594 4.567190 2.350402 24 H 3.722194 0.969429 3.323907 4.726919 4.054630 16 17 18 19 20 16 H 0.000000 17 H 4.274741 0.000000 18 H 2.539303 2.536944 0.000000 19 H 5.653901 3.591789 5.288232 0.000000 20 H 4.540104 2.216406 2.528691 4.370554 0.000000 21 H 4.662921 5.302147 5.711797 3.098902 5.776976 22 H 2.283916 3.403795 2.350611 5.702864 4.569298 23 H 2.585837 5.814490 4.798816 5.538674 6.036332 24 H 2.458687 4.111778 2.254611 5.591611 3.109232 21 22 23 24 21 H 0.000000 22 H 5.656854 0.000000 23 H 3.197489 4.434900 0.000000 24 H 5.194454 3.924565 3.895674 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511103 1.115240 -0.148324 2 6 0 0.917707 1.018655 0.391153 3 6 0 -1.366813 -0.034135 0.384655 4 6 0 -0.777713 -1.393571 -0.033618 5 6 0 1.581019 -0.295156 -0.036437 6 6 0 0.711602 -1.500530 0.397257 7 8 0 1.703695 2.113431 -0.028586 8 8 0 1.768566 -0.286869 -1.442504 9 8 0 -1.016840 2.376976 0.282954 10 8 0 0.820983 -1.592895 1.810951 11 8 0 -2.679904 0.191956 -0.111384 12 8 0 -0.968182 -1.531625 -1.425889 13 1 0 -0.492612 1.064665 -1.243772 14 1 0 0.855059 0.993876 1.491846 15 1 0 -1.356502 0.012379 1.484180 16 1 0 -1.324255 -2.195224 0.510048 17 1 0 2.542847 -0.373532 0.490651 18 1 0 1.135682 -2.404729 -0.083987 19 1 0 1.108855 2.882774 -0.000356 20 1 0 2.461678 -0.930352 -1.653135 21 1 0 -1.952032 2.399378 0.021830 22 1 0 0.296824 -2.352158 2.111218 23 1 0 -3.263419 -0.510513 0.213495 24 1 0 -0.366864 -2.217367 -1.754472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0086405 0.9902598 0.6955767 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 848.6768917755 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.126994715 A.U. after 14 cycles Convg = 0.2804D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002034444 RMS 0.000457522 Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 4.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00051 0.00437 0.00565 0.00769 0.01312 Eigenvalues --- 0.01322 0.01329 0.01339 0.01942 0.02214 Eigenvalues --- 0.02361 0.04449 0.04570 0.04741 0.04771 Eigenvalues --- 0.04835 0.04920 0.05610 0.05677 0.05822 Eigenvalues --- 0.06058 0.06754 0.06915 0.07083 0.07157 Eigenvalues --- 0.07344 0.08287 0.10080 0.10609 0.11034 Eigenvalues --- 0.15445 0.15997 0.16005 0.16011 0.16157 Eigenvalues --- 0.16332 0.16489 0.16698 0.17091 0.17804 Eigenvalues --- 0.18042 0.20103 0.25835 0.26033 0.26428 Eigenvalues --- 0.27440 0.27762 0.30156 0.34034 0.34339 Eigenvalues --- 0.34369 0.34393 0.34415 0.34773 0.41090 Eigenvalues --- 0.41198 0.41323 0.41370 0.42966 0.45743 Eigenvalues --- 0.51081 0.51308 0.51342 0.51374 0.51485 Eigenvalues --- 0.521541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.180 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.96784 1.57657 -1.53458 0.01724 -0.02706 Cosine: 0.626 > 0.500 Length: 1.113 GDIIS step was calculated using 5 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05890818 RMS(Int)= 0.03299279 Iteration 2 RMS(Cart)= 0.02976920 RMS(Int)= 0.00248085 Iteration 3 RMS(Cart)= 0.00237678 RMS(Int)= 0.00020990 Iteration 4 RMS(Cart)= 0.00000987 RMS(Int)= 0.00020981 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020981 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89187 -0.00124 0.00487 -0.00250 0.00260 2.89448 R2 2.88910 -0.00099 0.00396 -0.00404 0.00000 2.88910 R3 2.69493 0.00028 0.00091 -0.00461 -0.00370 2.69123 R4 2.07260 0.00041 -0.00054 0.00334 0.00280 2.07539 R5 2.89623 -0.00059 0.00450 0.00289 0.00735 2.90358 R6 2.66746 0.00116 -0.00118 -0.00399 -0.00516 2.66229 R7 2.08390 -0.00015 0.00003 0.00066 0.00069 2.08459 R8 2.90923 -0.00038 0.00311 0.00367 0.00682 2.91606 R9 2.68672 0.00130 -0.00183 -0.00230 -0.00413 2.68260 R10 2.07975 0.00015 -0.00094 0.00084 -0.00011 2.07964 R11 2.93678 -0.00102 0.00129 -0.00219 -0.00113 2.93565 R12 2.66830 0.00138 -0.00287 -0.00313 -0.00600 2.66230 R13 2.10170 -0.00052 0.00136 0.00101 0.00237 2.10407 R14 2.92566 -0.00084 -0.00323 0.00067 -0.00266 2.92300 R15 2.68066 0.00203 -0.00122 0.00325 0.00204 2.68270 R16 2.07791 -0.00035 0.00018 -0.00221 -0.00204 2.07587 R17 2.68516 0.00152 -0.00353 -0.00432 -0.00785 2.67731 R18 2.09497 -0.00060 0.00063 -0.00086 -0.00023 2.09474 R19 1.83850 -0.00053 0.00110 0.00073 0.00184 1.84034 R20 1.83103 -0.00017 -0.00043 -0.00050 -0.00093 1.83010 R21 1.83534 -0.00008 0.00050 0.00081 0.00131 1.83666 R22 1.83350 0.00007 -0.00029 0.00111 0.00082 1.83433 R23 1.83167 0.00015 -0.00017 0.00087 0.00071 1.83238 R24 1.83196 -0.00016 -0.00030 -0.00013 -0.00042 1.83153 A1 1.93076 -0.00005 0.01268 0.00153 0.01362 1.94438 A2 1.85494 0.00022 0.00335 -0.00083 0.00196 1.85690 A3 1.91076 0.00005 -0.00902 0.00380 -0.00500 1.90576 A4 1.94038 -0.00046 0.01066 0.00341 0.01391 1.95429 A5 1.89966 0.00010 -0.01033 -0.00289 -0.01304 1.88662 A6 1.92712 0.00015 -0.00667 -0.00491 -0.01152 1.91560 A7 1.93889 -0.00010 0.00456 -0.00280 0.00119 1.94009 A8 1.94562 -0.00019 0.00358 -0.00369 -0.00014 1.94549 A9 1.87575 0.00036 -0.00686 0.00828 0.00154 1.87729 A10 1.91867 -0.00013 0.00827 0.00185 0.01034 1.92901 A11 1.85855 0.00007 -0.00574 -0.00244 -0.00813 1.85042 A12 1.92396 0.00002 -0.00450 -0.00104 -0.00556 1.91840 A13 1.93368 -0.00030 0.00213 -0.01380 -0.01216 1.92151 A14 1.85017 0.00003 -0.00029 -0.00241 -0.00243 1.84774 A15 1.88733 0.00036 -0.00302 0.00940 0.00642 1.89375 A16 1.98127 -0.00010 0.00086 -0.00021 0.00071 1.98197 A17 1.88092 0.00023 -0.00121 0.01024 0.00918 1.89009 A18 1.92890 -0.00021 0.00140 -0.00310 -0.00180 1.92709 A19 1.93067 0.00016 -0.00114 -0.00243 -0.00435 1.92632 A20 1.87823 0.00035 -0.00549 -0.00018 -0.00537 1.87286 A21 1.89192 0.00001 0.00115 0.00466 0.00602 1.89794 A22 1.97787 -0.00027 0.00128 0.00181 0.00318 1.98104 A23 1.86064 -0.00009 0.00108 -0.00085 0.00052 1.86116 A24 1.92329 -0.00016 0.00333 -0.00284 0.00034 1.92362 A25 1.92433 0.00014 -0.00488 0.00075 -0.00479 1.91954 A26 1.90578 0.00070 0.00417 0.01789 0.02213 1.92791 A27 1.88173 -0.00018 0.00011 -0.00393 -0.00358 1.87815 A28 1.93527 -0.00082 -0.00264 -0.01286 -0.01517 1.92010 A29 1.87700 0.00024 -0.00107 0.00461 0.00366 1.88066 A30 1.93896 -0.00007 0.00429 -0.00654 -0.00246 1.93650 A31 1.98987 -0.00044 -0.00449 -0.01012 -0.01548 1.97439 A32 1.93274 0.00013 -0.00163 0.00428 0.00277 1.93551 A33 1.87798 0.00022 0.00305 -0.00131 0.00202 1.87999 A34 1.86093 0.00039 -0.00408 0.01367 0.00986 1.87080 A35 1.87401 0.00001 -0.00139 -0.00029 -0.00149 1.87252 A36 1.92775 -0.00032 0.00914 -0.00664 0.00233 1.93008 A37 1.83821 -0.00005 0.00369 0.00124 0.00492 1.84313 A38 1.88196 0.00030 -0.00196 -0.00118 -0.00314 1.87882 A39 1.85519 -0.00047 0.00429 -0.00381 0.00048 1.85567 A40 1.89355 -0.00035 0.00036 -0.00013 0.00023 1.89378 A41 1.90055 0.00012 -0.00125 -0.00161 -0.00287 1.89768 A42 1.89621 -0.00023 0.00131 0.00618 0.00749 1.90370 D1 1.05366 0.00029 -0.02565 0.00268 -0.02328 1.03038 D2 -3.08309 -0.00009 -0.00934 0.00041 -0.00913 -3.09222 D3 -0.97305 0.00005 -0.01719 0.00227 -0.01507 -0.98811 D4 -3.12121 -0.00016 -0.00425 0.00715 0.00279 -3.11842 D5 -0.97477 -0.00054 0.01206 0.00489 0.01694 -0.95784 D6 1.13526 -0.00040 0.00421 0.00675 0.01100 1.14627 D7 -1.03975 0.00016 -0.01519 0.00288 -0.01240 -1.05214 D8 1.10669 -0.00022 0.00113 0.00062 0.00176 1.10845 D9 -3.06646 -0.00008 -0.00673 0.00248 -0.00418 -3.07064 D10 -1.04088 -0.00031 0.02883 -0.01593 0.01318 -1.02770 D11 3.08558 -0.00003 0.02669 -0.00588 0.02100 3.10658 D12 1.01679 0.00002 0.02674 -0.00573 0.02116 1.03795 D13 -3.09759 -0.00025 0.01086 -0.01802 -0.00728 -3.10488 D14 1.02886 0.00003 0.00871 -0.00797 0.00054 1.02940 D15 -1.03992 0.00007 0.00877 -0.00783 0.00070 -1.03923 D16 1.05918 -0.00021 0.01912 -0.01214 0.00700 1.06617 D17 -1.09755 0.00007 0.01698 -0.00209 0.01482 -1.08274 D18 3.11685 0.00011 0.01704 -0.00194 0.01498 3.13182 D19 -3.04023 -0.00003 0.00578 0.01718 0.02306 -3.01717 D20 -0.93813 -0.00022 0.02864 0.02045 0.04905 -0.88907 D21 1.17223 -0.00030 0.01830 0.01575 0.03399 1.20622 D22 -0.96139 -0.00026 -0.00008 0.00275 0.00275 -0.95864 D23 1.16893 -0.00073 -0.00371 -0.00108 -0.00481 1.16412 D24 -3.00578 -0.00052 0.00388 -0.00092 0.00305 -3.00273 D25 -3.12326 0.00015 -0.01339 0.00810 -0.00531 -3.12858 D26 -0.99294 -0.00032 -0.01702 0.00427 -0.01288 -1.00582 D27 1.11553 -0.00011 -0.00943 0.00444 -0.00502 1.11052 D28 1.07589 0.00016 -0.00924 0.00976 0.00050 1.07639 D29 -3.07698 -0.00031 -0.01287 0.00593 -0.00706 -3.08404 D30 -0.96850 -0.00010 -0.00528 0.00609 0.00080 -0.96770 D31 0.66315 0.00076 -0.06537 -0.10296 -0.16819 0.49496 D32 2.82110 0.00040 -0.05140 -0.10779 -0.15930 2.66180 D33 -1.41847 0.00042 -0.05608 -0.11028 -0.16639 -1.58485 D34 0.94433 0.00043 -0.00331 0.02774 0.02421 0.96854 D35 -1.22483 0.00043 -0.00043 0.02717 0.02660 -1.19823 D36 2.97851 0.00041 -0.00197 0.02809 0.02591 3.00442 D37 3.02369 0.00018 -0.00156 0.01470 0.01303 3.03672 D38 0.85452 0.00018 0.00131 0.01413 0.01542 0.86995 D39 -1.22532 0.00017 -0.00022 0.01505 0.01474 -1.21059 D40 -1.11724 0.00002 -0.00011 0.01802 0.01788 -1.09936 D41 2.99678 0.00002 0.00277 0.01745 0.02028 3.01706 D42 0.91693 0.00001 0.00123 0.01837 0.01959 0.93652 D43 -3.12816 -0.00021 0.00874 0.01921 0.02778 -3.10038 D44 1.02848 0.00021 0.00574 0.03824 0.04416 1.07264 D45 -1.08710 0.00013 0.00571 0.02739 0.03308 -1.05402 D46 -0.88745 -0.00024 -0.02827 -0.02560 -0.05380 -0.94126 D47 1.21104 0.00004 -0.03800 -0.01177 -0.04979 1.16124 D48 -2.96374 -0.00014 -0.02589 -0.01818 -0.04399 -3.00773 D49 1.22356 0.00013 -0.03531 -0.02635 -0.06170 1.16187 D50 -2.96113 0.00042 -0.04505 -0.01251 -0.05769 -3.01882 D51 -0.85272 0.00024 -0.03293 -0.01892 -0.05188 -0.90461 D52 -2.94091 -0.00029 -0.02966 -0.02938 -0.05897 -2.99987 D53 -0.84241 -0.00000 -0.03939 -0.01554 -0.05496 -0.89737 D54 1.26599 -0.00019 -0.02728 -0.02195 -0.04915 1.21684 D55 2.82188 -0.00073 -0.06230 -0.27460 -0.33724 2.48465 D56 0.68154 -0.00100 -0.05775 -0.27256 -0.32995 0.35159 D57 -1.40161 -0.00059 -0.06227 -0.27068 -0.33297 -1.73458 D58 0.89315 0.00010 0.02815 0.00876 0.03664 0.92979 D59 -1.24516 -0.00005 0.03611 -0.00002 0.03601 -1.20915 D60 2.97169 0.00012 0.02827 0.00079 0.02891 3.00060 D61 -1.21965 -0.00033 0.02794 -0.00575 0.02204 -1.19761 D62 2.92522 -0.00049 0.03589 -0.01453 0.02141 2.94663 D63 0.85889 -0.00032 0.02806 -0.01372 0.01432 0.87320 D64 2.94047 0.00010 0.02495 0.00713 0.03185 2.97232 D65 0.80216 -0.00005 0.03290 -0.00165 0.03122 0.83337 D66 -1.26418 0.00012 0.02507 -0.00084 0.02412 -1.24006 D67 2.77365 -0.00061 -0.06950 -0.29956 -0.36863 2.40502 D68 -1.38582 -0.00049 -0.07448 -0.29505 -0.36992 -1.75574 D69 0.70049 -0.00078 -0.07472 -0.30203 -0.37680 0.32369 D70 0.98497 0.00014 -0.00696 -0.03109 -0.03765 0.94732 D71 -3.12441 -0.00007 -0.01628 -0.03185 -0.04853 3.11025 D72 -1.09364 -0.00001 -0.01553 -0.02793 -0.04345 -1.13709 Item Value Threshold Converged? Maximum Force 0.002034 0.002500 YES RMS Force 0.000458 0.001667 YES Maximum Displacement 0.481995 0.010000 NO RMS Displacement 0.080424 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531692 0.000000 3 C 1.528847 2.528375 0.000000 4 C 2.517865 2.975175 1.543110 0.000000 5 C 2.530990 1.536508 2.995440 2.587124 0.000000 6 C 2.936116 2.525410 2.542311 1.553481 1.546784 7 O 2.431125 1.408825 3.776264 4.285878 2.421471 8 O 2.998650 2.429235 3.638275 3.068361 1.419622 9 O 1.424137 2.367586 2.448438 3.793071 3.745064 10 O 3.561705 2.955811 3.009758 2.447572 2.386424 11 O 2.353579 3.731039 1.419569 2.479404 4.287889 12 O 2.941476 3.611378 2.378962 1.408827 3.105630 13 H 1.098251 2.158289 2.141624 2.736361 2.764959 14 H 2.140684 1.103120 2.711646 3.281465 2.124456 15 H 2.148583 2.747761 1.100501 2.158337 3.341921 16 H 3.472564 3.935276 2.173733 1.113426 3.509318 17 H 3.458869 2.142156 3.934970 3.505915 1.098503 18 H 3.896948 3.463784 3.482833 2.165652 2.154143 19 H 2.353176 1.916058 3.824461 4.624496 3.197952 20 H 3.931240 3.155375 4.531530 3.807148 1.945983 21 H 1.936692 3.206904 2.522563 3.966606 4.448006 22 H 4.154369 3.804017 3.265709 2.566571 3.242065 23 H 3.212856 4.463232 1.959432 2.667287 4.860088 24 H 3.485952 3.820292 3.149480 1.953603 2.953185 6 7 8 9 10 6 C 0.000000 7 O 3.773346 0.000000 8 O 2.431235 2.831076 0.000000 9 O 4.244184 2.742848 4.250504 0.000000 10 O 1.416772 4.219893 3.628036 4.594845 0.000000 11 O 3.822629 4.783334 4.657207 2.784200 4.344932 12 O 2.478683 4.671151 2.911764 4.238856 3.699090 13 H 3.280480 2.716921 2.670964 2.071632 4.233293 14 H 2.718324 2.064084 3.342393 2.631681 2.576406 15 H 2.780641 4.035111 4.305268 2.692364 2.687608 16 H 2.154862 5.300727 4.073696 4.605271 2.604158 17 H 2.153015 2.681890 2.082640 4.504496 2.512814 18 H 1.108489 4.561711 2.581659 5.263735 2.083356 19 H 4.401260 0.973865 3.512302 2.180831 4.841719 20 H 2.913175 3.372187 0.968445 5.146799 4.007329 21 H 4.729414 3.666620 4.848924 0.971916 5.124832 22 H 1.955112 5.125762 4.358304 5.167664 0.970683 23 H 4.106062 5.621290 5.294178 3.662558 4.492748 24 H 2.432683 4.771228 2.487359 4.862297 3.788124 11 12 13 14 15 11 O 0.000000 12 O 2.764774 0.000000 13 H 2.591615 2.593867 0.000000 14 H 3.986884 4.244876 3.051425 0.000000 15 H 2.077527 3.318929 3.046749 2.467328 0.000000 16 H 2.816061 2.075716 3.774433 4.024906 2.437998 17 H 5.289601 4.119979 3.783520 2.384182 4.068908 18 H 4.622013 2.667128 4.029523 3.742196 3.803371 19 H 4.599975 4.946856 2.616372 2.484179 4.103042 20 H 5.591517 3.641676 3.627131 3.959816 5.124386 21 H 2.327104 4.287832 2.351500 3.467604 2.847876 22 H 4.433915 3.851287 4.807598 3.406469 2.862661 23 H 0.969653 3.039306 3.490263 4.589900 2.333117 24 H 3.709966 0.969205 3.057027 4.522605 4.017882 16 17 18 19 20 16 H 0.000000 17 H 4.283008 0.000000 18 H 2.520778 2.526810 0.000000 19 H 5.634026 3.604213 5.265974 0.000000 20 H 4.713728 2.131776 2.764795 4.159207 0.000000 21 H 4.664580 5.302230 5.717793 3.069579 5.789603 22 H 2.289934 3.434111 2.364939 5.686977 4.738209 23 H 2.600765 5.822921 4.812528 5.498344 6.184391 24 H 2.587699 3.855121 2.256198 5.190627 3.023954 21 22 23 24 21 H 0.000000 22 H 5.563429 0.000000 23 H 3.183449 4.368776 0.000000 24 H 5.037973 4.000063 3.993940 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734992 0.975466 -0.132285 2 6 0 0.685503 1.177802 0.403750 3 6 0 -1.340490 -0.334498 0.372434 4 6 0 -0.463025 -1.526717 -0.063289 5 6 0 1.607536 0.023783 -0.019276 6 6 0 0.999129 -1.327989 0.422421 7 8 0 1.220810 2.414148 -0.008175 8 8 0 1.800987 0.033134 -1.425624 9 8 0 -1.488656 2.108028 0.288975 10 8 0 1.073188 -1.378398 1.836358 11 8 0 -2.659316 -0.379513 -0.150872 12 8 0 -0.579362 -1.643455 -1.462443 13 1 0 -0.704767 0.936881 -1.229442 14 1 0 0.634398 1.138649 1.504990 15 1 0 -1.364673 -0.307158 1.472329 16 1 0 -0.841027 -2.449218 0.432517 17 1 0 2.562113 0.150182 0.509415 18 1 0 1.616528 -2.130320 -0.029056 19 1 0 0.455606 3.005207 -0.124471 20 1 0 2.737621 -0.146116 -1.594361 21 1 0 -2.412698 1.925836 0.049030 22 1 0 0.669585 -2.208566 2.136611 23 1 0 -3.096894 -1.180617 0.176213 24 1 0 0.281035 -1.893398 -1.832041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0125282 0.9910928 0.7034846 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 850.3194419767 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.128464770 A.U. after 14 cycles Convg = 0.4361D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005455916 RMS 0.001115547 Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 9.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00195 0.00443 0.00510 0.00764 0.01169 Eigenvalues --- 0.01313 0.01326 0.01333 0.01679 0.02161 Eigenvalues --- 0.02249 0.04421 0.04600 0.04621 0.04746 Eigenvalues --- 0.04803 0.04987 0.05569 0.05655 0.05764 Eigenvalues --- 0.05848 0.06728 0.06861 0.07089 0.07113 Eigenvalues --- 0.07259 0.08276 0.09696 0.10113 0.10710 Eigenvalues --- 0.15138 0.15450 0.15997 0.16006 0.16035 Eigenvalues --- 0.16318 0.16376 0.16648 0.16762 0.17711 Eigenvalues --- 0.17861 0.20090 0.25704 0.25969 0.26383 Eigenvalues --- 0.27423 0.27668 0.30082 0.33745 0.34313 Eigenvalues --- 0.34360 0.34377 0.34403 0.34734 0.40368 Eigenvalues --- 0.41195 0.41285 0.41363 0.42685 0.42892 Eigenvalues --- 0.50572 0.51272 0.51340 0.51370 0.51477 Eigenvalues --- 0.516161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.001949 Eigenvector: 1 R1 -0.00267 R2 -0.00320 R3 -0.00016 R4 -0.00018 R5 -0.00526 R6 -0.00487 R7 0.00104 R8 -0.00953 R9 -0.00056 R10 -0.00054 R11 0.00554 R12 -0.00560 R13 0.00416 R14 0.00954 R15 -0.01632 R16 0.00287 R17 0.00253 R18 0.00445 R19 0.00166 R20 0.00441 R21 -0.00059 R22 0.00057 R23 0.00023 R24 -0.00114 A1 -0.01243 A2 -0.00930 A3 0.01150 A4 -0.00979 A5 0.01508 A6 0.00524 A7 0.00164 A8 -0.00464 A9 -0.00446 A10 0.00646 A11 -0.00157 A12 0.00247 A13 0.01015 A14 0.00213 A15 -0.00178 A16 0.00180 A17 -0.01021 A18 -0.00174 A19 0.00649 A20 -0.02652 A21 -0.00688 A22 0.01677 A23 -0.00258 A24 0.01246 A25 -0.00529 A26 -0.02109 A27 0.00007 A28 0.03464 A29 -0.00628 A30 -0.00258 A31 0.02828 A32 -0.01040 A33 -0.00435 A34 -0.00217 A35 -0.00091 A36 -0.01065 A37 -0.01549 A38 -0.01353 A39 0.00397 A40 0.00342 A41 0.00314 A42 0.00005 D1 0.03832 D2 0.04453 D3 0.04192 D4 0.01286 D5 0.01907 D6 0.01646 D7 0.01990 D8 0.02611 D9 0.02350 D10 -0.01908 D11 -0.02845 D12 -0.02665 D13 0.00774 D14 -0.00162 D15 0.00017 D16 -0.00275 D17 -0.01212 D18 -0.01032 D19 -0.00044 D20 -0.02774 D21 -0.01157 D22 -0.00076 D23 0.02530 D24 0.00958 D25 -0.00063 D26 0.02542 D27 0.00970 D28 -0.00612 D29 0.01993 D30 0.00421 D31 0.07451 D32 0.07800 D33 0.08140 D34 -0.03444 D35 -0.04178 D36 -0.03790 D37 -0.02351 D38 -0.03085 D39 -0.02697 D40 -0.03203 D41 -0.03937 D42 -0.03549 D43 -0.02177 D44 -0.03687 D45 -0.02357 D46 0.06648 D47 0.07582 D48 0.05367 D49 0.04852 D50 0.05786 D51 0.03571 D52 0.07270 D53 0.08204 D54 0.05989 D55 0.41907 D56 0.41892 D57 0.40216 D58 -0.04937 D59 -0.05280 D60 -0.03872 D61 -0.04223 D62 -0.04566 D63 -0.03158 D64 -0.05576 D65 -0.05919 D66 -0.04511 D67 0.35008 D68 0.35252 D69 0.36531 D70 -0.00002 D71 0.02709 D72 0.01906 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.78666 -0.78666 Cosine: 0.968 > 0.500 Length: 1.665 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.06294723 RMS(Int)= 0.03968167 Iteration 2 RMS(Cart)= 0.03303346 RMS(Int)= 0.00537035 Iteration 3 RMS(Cart)= 0.00515000 RMS(Int)= 0.00025628 Iteration 4 RMS(Cart)= 0.00009848 RMS(Int)= 0.00023418 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00023418 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89448 -0.00204 0.00063 0.00115 0.00203 2.89651 R2 2.88910 -0.00116 0.00000 0.00360 0.00382 2.89292 R3 2.69123 0.00139 -0.00089 0.00261 0.00172 2.69295 R4 2.07539 0.00010 0.00068 -0.00123 -0.00055 2.07485 R5 2.90358 -0.00141 0.00178 0.00227 0.00415 2.90773 R6 2.66229 0.00354 -0.00125 0.01034 0.00909 2.67138 R7 2.08459 -0.00041 0.00017 -0.00198 -0.00181 2.08278 R8 2.91606 -0.00041 0.00165 0.00835 0.00990 2.92596 R9 2.68260 0.00296 -0.00100 0.00389 0.00290 2.68549 R10 2.07964 0.00038 -0.00003 0.00079 0.00076 2.08041 R11 2.93565 -0.00205 -0.00027 -0.00730 -0.00782 2.92783 R12 2.66230 0.00392 -0.00145 0.01201 0.01056 2.67286 R13 2.10407 -0.00164 0.00057 -0.00740 -0.00682 2.09725 R14 2.92300 -0.00205 -0.00064 -0.01183 -0.01269 2.91031 R15 2.68270 0.00546 0.00049 0.02162 0.02212 2.70481 R16 2.07587 -0.00057 -0.00049 -0.00281 -0.00330 2.07257 R17 2.67731 0.00340 -0.00190 0.00217 0.00027 2.67758 R18 2.09474 -0.00137 -0.00006 -0.00625 -0.00631 2.08844 R19 1.84034 -0.00179 0.00044 -0.00347 -0.00303 1.83731 R20 1.83010 -0.00117 -0.00023 -0.00534 -0.00556 1.82453 R21 1.83666 -0.00049 0.00032 0.00003 0.00034 1.83700 R22 1.83433 -0.00039 0.00020 -0.00119 -0.00099 1.83333 R23 1.83238 -0.00016 0.00017 -0.00063 -0.00046 1.83192 R24 1.83153 -0.00012 -0.00010 0.00179 0.00169 1.83322 A1 1.94438 -0.00014 0.00329 0.00789 0.01093 1.95531 A2 1.85690 0.00060 0.00047 0.01148 0.01188 1.86878 A3 1.90576 -0.00004 -0.00121 -0.01186 -0.01311 1.89265 A4 1.95429 -0.00095 0.00336 0.00390 0.00705 1.96133 A5 1.88662 0.00005 -0.00315 -0.01170 -0.01478 1.87184 A6 1.91560 0.00052 -0.00279 0.00013 -0.00258 1.91302 A7 1.94009 -0.00039 0.00029 -0.00268 -0.00291 1.93718 A8 1.94549 0.00028 -0.00003 0.00594 0.00602 1.95151 A9 1.87729 0.00050 0.00037 0.00557 0.00605 1.88333 A10 1.92901 -0.00083 0.00250 -0.01556 -0.01286 1.91615 A11 1.85042 0.00034 -0.00197 0.00764 0.00579 1.85621 A12 1.91840 0.00015 -0.00134 -0.00022 -0.00167 1.91672 A13 1.92151 -0.00063 -0.00294 -0.00599 -0.00951 1.91200 A14 1.84774 -0.00001 -0.00059 -0.00118 -0.00165 1.84609 A15 1.89375 0.00061 0.00155 -0.00100 0.00077 1.89451 A16 1.98197 -0.00030 0.00017 -0.00333 -0.00292 1.97905 A17 1.89009 0.00053 0.00222 0.00852 0.01077 1.90086 A18 1.92709 -0.00017 -0.00044 0.00265 0.00211 1.92920 A19 1.92632 0.00007 -0.00105 -0.00543 -0.00740 1.91892 A20 1.87286 0.00208 -0.00130 0.03931 0.03831 1.91117 A21 1.89794 -0.00017 0.00146 0.00575 0.00762 1.90555 A22 1.98104 -0.00161 0.00077 -0.02517 -0.02406 1.95698 A23 1.86116 0.00012 0.00013 0.00349 0.00369 1.86485 A24 1.92362 -0.00050 0.00008 -0.01780 -0.01832 1.90531 A25 1.91954 0.00059 -0.00116 0.01064 0.00887 1.92841 A26 1.92791 0.00116 0.00535 0.01555 0.02102 1.94893 A27 1.87815 -0.00038 -0.00087 0.00212 0.00141 1.87956 A28 1.92010 -0.00181 -0.00367 -0.03863 -0.04201 1.87809 A29 1.88066 0.00021 0.00088 0.00700 0.00794 1.88859 A30 1.93650 0.00026 -0.00059 0.00423 0.00328 1.93978 A31 1.97439 -0.00054 -0.00374 -0.02917 -0.03379 1.94060 A32 1.93551 0.00078 0.00067 0.01296 0.01360 1.94911 A33 1.87999 0.00007 0.00049 0.00461 0.00517 1.88517 A34 1.87080 -0.00038 0.00239 -0.00204 0.00063 1.87142 A35 1.87252 0.00027 -0.00036 0.00179 0.00169 1.87421 A36 1.93008 -0.00023 0.00056 0.01209 0.01237 1.94245 A37 1.84313 0.00056 0.00119 0.01777 0.01896 1.86209 A38 1.87882 0.00195 -0.00076 0.01993 0.01917 1.89799 A39 1.85567 -0.00099 0.00012 -0.00607 -0.00595 1.84972 A40 1.89378 -0.00063 0.00006 -0.00539 -0.00533 1.88845 A41 1.89768 0.00055 -0.00069 -0.00276 -0.00346 1.89423 A42 1.90370 -0.00076 0.00181 -0.00522 -0.00340 1.90029 D1 1.03038 0.00046 -0.00563 -0.03724 -0.04300 0.98738 D2 -3.09222 -0.00070 -0.00221 -0.05507 -0.05744 3.13353 D3 -0.98811 -0.00003 -0.00364 -0.04820 -0.05190 -1.04002 D4 -3.11842 -0.00041 0.00067 -0.02029 -0.01956 -3.13798 D5 -0.95784 -0.00157 0.00410 -0.03813 -0.03400 -0.99183 D6 1.14627 -0.00090 0.00266 -0.03125 -0.02846 1.11780 D7 -1.05214 0.00051 -0.00300 -0.01997 -0.02296 -1.07510 D8 1.10845 -0.00065 0.00042 -0.03780 -0.03740 1.07105 D9 -3.07064 0.00003 -0.00101 -0.03093 -0.03186 -3.10250 D10 -1.02770 -0.00067 0.00319 0.01750 0.02107 -1.00662 D11 3.10658 0.00007 0.00508 0.02573 0.03103 3.13761 D12 1.03795 -0.00003 0.00512 0.02377 0.02906 1.06701 D13 -3.10488 -0.00069 -0.00176 -0.00506 -0.00668 -3.11156 D14 1.02940 0.00005 0.00013 0.00317 0.00327 1.03267 D15 -1.03923 -0.00005 0.00017 0.00121 0.00130 -1.03792 D16 1.06617 -0.00077 0.00169 0.00015 0.00201 1.06819 D17 -1.08274 -0.00003 0.00358 0.00838 0.01197 -1.07077 D18 3.13182 -0.00013 0.00362 0.00642 0.01000 -3.14136 D19 -3.01717 -0.00016 0.00558 -0.01531 -0.00979 -3.02696 D20 -0.88907 -0.00052 0.01186 0.00431 0.01622 -0.87285 D21 1.20622 -0.00073 0.00822 -0.00779 0.00044 1.20666 D22 -0.95864 -0.00040 0.00067 -0.00121 -0.00048 -0.95912 D23 1.16412 -0.00151 -0.00116 -0.03236 -0.03357 1.13055 D24 -3.00273 -0.00075 0.00074 -0.01655 -0.01572 -3.01845 D25 -3.12858 0.00012 -0.00129 0.00432 0.00305 -3.12553 D26 -1.00582 -0.00099 -0.00311 -0.02683 -0.03004 -1.03586 D27 1.11052 -0.00023 -0.00121 -0.01103 -0.01219 1.09833 D28 1.07639 0.00019 0.00012 0.00845 0.00856 1.08495 D29 -3.08404 -0.00093 -0.00171 -0.02271 -0.02453 -3.10857 D30 -0.96770 -0.00016 0.00019 -0.00690 -0.00668 -0.97438 D31 0.49496 0.00194 -0.04068 0.01399 -0.02649 0.46846 D32 2.66180 0.00103 -0.03852 0.00345 -0.03529 2.62651 D33 -1.58485 0.00104 -0.04024 0.00341 -0.03681 -1.62166 D34 0.96854 0.00068 0.00585 0.03212 0.03798 1.00651 D35 -1.19823 0.00126 0.00643 0.04074 0.04726 -1.15097 D36 3.00442 0.00077 0.00627 0.03664 0.04267 3.04709 D37 3.03672 0.00004 0.00315 0.02428 0.02749 3.06421 D38 0.86995 0.00061 0.00373 0.03291 0.03678 0.90672 D39 -1.21059 0.00012 0.00356 0.02880 0.03218 -1.17840 D40 -1.09936 -0.00000 0.00432 0.03169 0.03617 -1.06319 D41 3.01706 0.00057 0.00490 0.04031 0.04545 3.06251 D42 0.93652 0.00009 0.00474 0.03621 0.04086 0.97739 D43 -3.10038 -0.00049 0.00672 0.01160 0.01810 -3.08228 D44 1.07264 0.00048 0.01068 0.02181 0.03268 1.10532 D45 -1.05402 0.00013 0.00800 0.01111 0.01915 -1.03487 D46 -0.94126 -0.00031 -0.01301 -0.05651 -0.06921 -1.01047 D47 1.16124 -0.00061 -0.01204 -0.07006 -0.08213 1.07912 D48 -3.00773 -0.00037 -0.01064 -0.04443 -0.05490 -3.06263 D49 1.16187 0.00131 -0.01492 -0.02706 -0.04184 1.12003 D50 -3.01882 0.00102 -0.01395 -0.04061 -0.05475 -3.07357 D51 -0.90461 0.00125 -0.01255 -0.01498 -0.02753 -0.93214 D52 -2.99987 -0.00022 -0.01426 -0.06249 -0.07645 -3.07632 D53 -0.89737 -0.00052 -0.01329 -0.07604 -0.08937 -0.98674 D54 1.21684 -0.00028 -0.01189 -0.05042 -0.06214 1.15470 D55 2.48465 -0.00183 -0.08156 -0.35212 -0.43417 2.05048 D56 0.35159 -0.00236 -0.07979 -0.35701 -0.43602 -0.08443 D57 -1.73458 -0.00109 -0.08053 -0.33202 -0.41285 -2.14743 D58 0.92979 0.00024 0.00886 0.04406 0.05263 0.98242 D59 -1.20915 -0.00014 0.00871 0.04781 0.05638 -1.15278 D60 3.00060 0.00018 0.00699 0.03378 0.04063 3.04123 D61 -1.19761 -0.00041 0.00533 0.04295 0.04819 -1.14942 D62 2.94663 -0.00079 0.00518 0.04670 0.05193 2.99856 D63 0.87320 -0.00046 0.00346 0.03267 0.03618 0.90939 D64 2.97232 0.00022 0.00770 0.05640 0.06389 3.03621 D65 0.83337 -0.00016 0.00755 0.06015 0.06764 0.90101 D66 -1.24006 0.00017 0.00583 0.04612 0.05189 -1.18817 D67 2.40502 -0.00087 -0.08915 -0.24069 -0.32934 2.07568 D68 -1.75574 -0.00057 -0.08946 -0.24271 -0.33268 -2.08842 D69 0.32369 -0.00130 -0.09112 -0.25613 -0.34724 -0.02356 D70 0.94732 0.00051 -0.00911 0.02346 0.01486 0.96219 D71 3.11025 0.00008 -0.01174 -0.00597 -0.01818 3.09208 D72 -1.13709 0.00006 -0.01051 0.00146 -0.00909 -1.14618 Item Value Threshold Converged? Maximum Force 0.005456 0.002500 NO RMS Force 0.001116 0.001667 YES Maximum Displacement 0.563651 0.010000 NO RMS Displacement 0.088545 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532769 0.000000 3 C 1.530866 2.540330 0.000000 4 C 2.515404 2.969118 1.548350 0.000000 5 C 2.531166 1.538706 2.982902 2.548937 0.000000 6 C 2.942558 2.529512 2.536646 1.549341 1.540067 7 O 2.440905 1.413636 3.793407 4.266073 2.416339 8 O 3.006576 2.458145 3.591871 2.958378 1.431326 9 O 1.425046 2.379647 2.456680 3.798002 3.754373 10 O 3.515542 2.926883 2.967698 2.455563 2.381555 11 O 2.354956 3.739786 1.421102 2.482749 4.271534 12 O 2.950564 3.571860 2.420777 1.414415 3.016991 13 H 1.097961 2.149322 2.132100 2.718986 2.763416 14 H 2.145461 1.102161 2.754875 3.317070 2.130103 15 H 2.151216 2.776393 1.100904 2.171246 3.340895 16 H 3.474544 3.950054 2.181329 1.109815 3.482468 17 H 3.459659 2.143861 3.936936 3.483209 1.096756 18 H 3.915604 3.466634 3.482198 2.163502 2.147141 19 H 2.376097 1.932123 3.864266 4.621383 3.195497 20 H 3.869595 3.079012 4.522759 3.832061 1.967019 21 H 1.933527 3.214340 2.520848 3.965581 4.447770 22 H 4.104007 3.775564 3.213019 2.580543 3.233600 23 H 3.212650 4.472822 1.958306 2.680611 4.842971 24 H 3.207064 3.473805 3.041422 1.956937 2.620228 6 7 8 9 10 6 C 0.000000 7 O 3.771322 0.000000 8 O 2.398759 2.866230 0.000000 9 O 4.248882 2.784680 4.281250 0.000000 10 O 1.416915 4.201066 3.615574 4.537357 0.000000 11 O 3.819089 4.795858 4.594631 2.794528 4.308746 12 O 2.460051 4.594383 2.709600 4.262246 3.698823 13 H 3.294947 2.698695 2.671679 2.070363 4.202875 14 H 2.734567 2.066326 3.369305 2.636166 2.554668 15 H 2.766599 4.081641 4.278511 2.702223 2.628954 16 H 2.151483 5.302249 3.950219 4.620260 2.655653 17 H 2.151806 2.668553 2.093786 4.517157 2.543059 18 H 1.105152 4.553525 2.551622 5.278186 2.089584 19 H 4.411884 0.972262 3.529789 2.253411 4.834494 20 H 3.031795 3.186697 0.965500 5.061884 4.131579 21 H 4.726555 3.701010 4.857390 0.972097 5.060172 22 H 1.951294 5.106631 4.331165 5.100779 0.970159 23 H 4.100967 5.635083 5.222023 3.666971 4.461079 24 H 2.371030 4.329017 1.968884 4.588225 3.764451 11 12 13 14 15 11 O 0.000000 12 O 2.831258 0.000000 13 H 2.573820 2.582662 0.000000 14 H 4.029157 4.248747 3.048228 0.000000 15 H 2.080651 3.358945 3.040873 2.533391 0.000000 16 H 2.809030 2.064697 3.747699 4.098330 2.472731 17 H 5.286012 4.027452 3.774824 2.394019 4.090962 18 H 4.626942 2.656025 4.066384 3.746161 3.784012 19 H 4.634098 4.888201 2.590134 2.512233 4.180590 20 H 5.558373 3.568947 3.543636 3.914693 5.138083 21 H 2.330102 4.324882 2.345830 3.476659 2.843643 22 H 4.387018 3.875379 4.774709 3.389610 2.780314 23 H 0.969409 3.128322 3.475952 4.636564 2.326961 24 H 3.660518 0.970098 2.731800 4.262901 3.935361 16 17 18 19 20 16 H 0.000000 17 H 4.281681 0.000000 18 H 2.495310 2.504897 0.000000 19 H 5.654666 3.595800 5.269248 0.000000 20 H 4.759428 2.140075 2.960889 3.948818 0.000000 21 H 4.666745 5.307337 5.727128 3.131360 5.705278 22 H 2.353939 3.459532 2.372252 5.680367 4.883581 23 H 2.603136 5.821552 4.813485 5.535791 6.179776 24 H 2.714771 3.542678 2.336822 4.750548 2.723640 21 22 23 24 21 H 0.000000 22 H 5.486332 0.000000 23 H 3.178754 4.324566 0.000000 24 H 4.809867 4.088925 4.052569 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881931 0.851297 -0.118138 2 6 0 0.493154 1.268620 0.415120 3 6 0 -1.280672 -0.548861 0.355269 4 6 0 -0.207557 -1.571871 -0.091118 5 6 0 1.573054 0.249039 0.012767 6 6 0 1.176899 -1.166024 0.473707 7 8 0 0.861320 2.557721 -0.033251 8 8 0 1.757218 0.206522 -1.406024 9 8 0 -1.811525 1.849035 0.295543 10 8 0 1.183632 -1.163012 1.890602 11 8 0 -2.563045 -0.795543 -0.205265 12 8 0 -0.200992 -1.663780 -1.502529 13 1 0 -0.835272 0.823190 -1.214746 14 1 0 0.448105 1.254674 1.516272 15 1 0 -1.334156 -0.544728 1.454864 16 1 0 -0.450978 -2.566160 0.337632 17 1 0 2.502235 0.528443 0.524068 18 1 0 1.929565 -1.867516 0.070267 19 1 0 0.034877 3.041857 -0.200276 20 1 0 2.667362 0.457236 -1.608438 21 1 0 -2.689792 1.517860 0.042673 22 1 0 0.891906 -2.036115 2.196864 23 1 0 -2.878999 -1.654446 0.114442 24 1 0 0.664608 -1.375050 -1.831863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0136070 0.9938127 0.7160070 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 852.4253427810 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.133100232 A.U. after 13 cycles Convg = 0.7146D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003512939 RMS 0.001109624 Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.36D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00469 0.00569 0.00913 0.01228 Eigenvalues --- 0.01313 0.01330 0.01336 0.01730 0.02157 Eigenvalues --- 0.02293 0.04498 0.04623 0.04697 0.04778 Eigenvalues --- 0.04847 0.05520 0.05575 0.05678 0.05850 Eigenvalues --- 0.05903 0.06770 0.06916 0.07002 0.07166 Eigenvalues --- 0.07216 0.08538 0.10177 0.10370 0.12232 Eigenvalues --- 0.15293 0.15487 0.16005 0.16020 0.16165 Eigenvalues --- 0.16346 0.16392 0.16746 0.17572 0.17851 Eigenvalues --- 0.18654 0.23790 0.25747 0.26231 0.26772 Eigenvalues --- 0.27421 0.30030 0.33779 0.34035 0.34327 Eigenvalues --- 0.34375 0.34401 0.34698 0.36450 0.41167 Eigenvalues --- 0.41256 0.41333 0.42565 0.42940 0.48596 Eigenvalues --- 0.51050 0.51287 0.51363 0.51464 0.51618 Eigenvalues --- 0.762711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.06314 -0.06314 Cosine: 0.999 > 0.970 Length: 1.015 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.05330152 RMS(Int)= 0.04188632 Iteration 2 RMS(Cart)= 0.03270944 RMS(Int)= 0.00795434 Iteration 3 RMS(Cart)= 0.00765551 RMS(Int)= 0.00026523 Iteration 4 RMS(Cart)= 0.00021763 RMS(Int)= 0.00014263 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89651 -0.00234 0.00003 0.00033 0.00050 2.89702 R2 2.89292 -0.00119 0.00006 0.00327 0.00344 2.89636 R3 2.69295 -0.00002 0.00003 0.00135 0.00138 2.69433 R4 2.07485 0.00081 -0.00001 -0.00035 -0.00036 2.07449 R5 2.90773 -0.00273 0.00007 0.00205 0.00219 2.90993 R6 2.67138 0.00100 0.00014 0.00875 0.00889 2.68027 R7 2.08278 -0.00056 -0.00003 -0.00200 -0.00203 2.08075 R8 2.92596 -0.00225 0.00016 0.00908 0.00916 2.93511 R9 2.68549 0.00206 0.00005 0.00293 0.00298 2.68847 R10 2.08041 -0.00009 0.00001 0.00052 0.00054 2.08094 R11 2.92783 0.00082 -0.00012 -0.00541 -0.00568 2.92215 R12 2.67286 -0.00034 0.00017 0.00943 0.00959 2.68245 R13 2.09725 -0.00160 -0.00011 -0.00784 -0.00795 2.08930 R14 2.91031 0.00110 -0.00020 -0.01119 -0.01151 2.89880 R15 2.70481 0.00236 0.00035 0.02208 0.02243 2.72725 R16 2.07257 -0.00020 -0.00005 -0.00316 -0.00321 2.06935 R17 2.67758 0.00351 0.00000 0.00144 0.00144 2.67902 R18 2.08844 -0.00129 -0.00010 -0.00694 -0.00704 2.08139 R19 1.83731 -0.00091 -0.00005 -0.00305 -0.00310 1.83421 R20 1.82453 0.00090 -0.00009 -0.00498 -0.00507 1.81946 R21 1.83700 -0.00048 0.00001 0.00024 0.00025 1.83725 R22 1.83333 0.00010 -0.00002 -0.00098 -0.00100 1.83233 R23 1.83192 0.00002 -0.00001 -0.00049 -0.00050 1.83142 R24 1.83322 0.00187 0.00003 0.00294 0.00297 1.83619 A1 1.95531 -0.00111 0.00017 0.00771 0.00775 1.96305 A2 1.86878 -0.00019 0.00019 0.01046 0.01063 1.87941 A3 1.89265 0.00097 -0.00021 -0.01087 -0.01112 1.88153 A4 1.96133 -0.00074 0.00011 0.00565 0.00562 1.96696 A5 1.87184 0.00082 -0.00024 -0.01236 -0.01257 1.85926 A6 1.91302 0.00033 -0.00004 -0.00136 -0.00134 1.91167 A7 1.93718 0.00119 -0.00005 -0.00347 -0.00379 1.93339 A8 1.95151 -0.00041 0.00010 0.00538 0.00548 1.95699 A9 1.88333 -0.00018 0.00010 0.00715 0.00730 1.89063 A10 1.91615 -0.00117 -0.00020 -0.01393 -0.01404 1.90211 A11 1.85621 0.00005 0.00009 0.00655 0.00671 1.86291 A12 1.91672 0.00058 -0.00003 -0.00121 -0.00130 1.91542 A13 1.91200 0.00097 -0.00015 -0.00653 -0.00703 1.90497 A14 1.84609 -0.00053 -0.00003 -0.00239 -0.00235 1.84374 A15 1.89451 -0.00001 0.00001 0.00132 0.00146 1.89598 A16 1.97905 -0.00039 -0.00005 -0.00304 -0.00294 1.97611 A17 1.90086 -0.00007 0.00017 0.00910 0.00929 1.91015 A18 1.92920 0.00004 0.00003 0.00116 0.00114 1.93034 A19 1.91892 -0.00138 -0.00012 -0.00499 -0.00556 1.91336 A20 1.91117 0.00038 0.00061 0.03945 0.04025 1.95141 A21 1.90555 0.00053 0.00012 0.00611 0.00652 1.91208 A22 1.95698 0.00160 -0.00038 -0.02247 -0.02272 1.93427 A23 1.86485 0.00069 0.00006 0.00424 0.00422 1.86907 A24 1.90531 -0.00184 -0.00029 -0.02307 -0.02382 1.88148 A25 1.92841 -0.00113 0.00014 0.01009 0.00991 1.93833 A26 1.94893 -0.00105 0.00033 0.01630 0.01669 1.96562 A27 1.87956 0.00095 0.00002 0.00369 0.00372 1.88328 A28 1.87809 0.00199 -0.00067 -0.03934 -0.03984 1.83825 A29 1.88859 0.00057 0.00013 0.00890 0.00896 1.89756 A30 1.93978 -0.00133 0.00005 0.00067 0.00051 1.94029 A31 1.94060 0.00074 -0.00054 -0.02858 -0.02955 1.91105 A32 1.94911 0.00022 0.00022 0.01274 0.01284 1.96195 A33 1.88517 -0.00003 0.00008 0.00430 0.00436 1.88953 A34 1.87142 -0.00082 0.00001 -0.00191 -0.00174 1.86968 A35 1.87421 0.00050 0.00003 0.00161 0.00178 1.87599 A36 1.94245 -0.00059 0.00020 0.01106 0.01107 1.95353 A37 1.86209 -0.00248 0.00030 0.01525 0.01555 1.87764 A38 1.89799 0.00008 0.00031 0.01804 0.01835 1.91634 A39 1.84972 -0.00086 -0.00009 -0.00626 -0.00635 1.84337 A40 1.88845 -0.00003 -0.00008 -0.00507 -0.00516 1.88329 A41 1.89423 0.00080 -0.00006 -0.00278 -0.00284 1.89139 A42 1.90029 -0.00309 -0.00005 -0.00886 -0.00892 1.89137 D1 0.98738 0.00149 -0.00068 -0.03363 -0.03437 0.95301 D2 3.13353 0.00054 -0.00091 -0.05032 -0.05133 3.08220 D3 -1.04002 0.00088 -0.00083 -0.04379 -0.04465 -1.08467 D4 -3.13798 -0.00027 -0.00031 -0.01440 -0.01466 3.13055 D5 -0.99183 -0.00123 -0.00054 -0.03109 -0.03162 -1.02345 D6 1.11780 -0.00089 -0.00045 -0.02457 -0.02494 1.09287 D7 -1.07510 0.00053 -0.00037 -0.01605 -0.01641 -1.09151 D8 1.07105 -0.00043 -0.00060 -0.03274 -0.03337 1.03768 D9 -3.10250 -0.00009 -0.00051 -0.02622 -0.02669 -3.12919 D10 -1.00662 -0.00160 0.00034 0.01731 0.01786 -0.98876 D11 3.13761 -0.00136 0.00049 0.02606 0.02667 -3.11891 D12 1.06701 -0.00112 0.00046 0.02531 0.02587 1.09288 D13 -3.11156 -0.00003 -0.00011 -0.00581 -0.00583 -3.11738 D14 1.03267 0.00021 0.00005 0.00294 0.00298 1.03566 D15 -1.03792 0.00045 0.00002 0.00219 0.00218 -1.03574 D16 1.06819 -0.00053 0.00003 0.00063 0.00077 1.06895 D17 -1.07077 -0.00029 0.00019 0.00938 0.00958 -1.06119 D18 -3.14136 -0.00005 0.00016 0.00864 0.00878 -3.13259 D19 -3.02696 0.00068 -0.00016 -0.00798 -0.00818 -3.03514 D20 -0.87285 -0.00132 0.00026 0.01261 0.01290 -0.85995 D21 1.20666 -0.00055 0.00001 -0.00022 -0.00021 1.20645 D22 -0.95912 -0.00032 -0.00001 -0.00170 -0.00168 -0.96079 D23 1.13055 0.00074 -0.00053 -0.03382 -0.03439 1.09616 D24 -3.01845 -0.00094 -0.00025 -0.02027 -0.02046 -3.03891 D25 -3.12553 0.00022 0.00005 0.00369 0.00374 -3.12179 D26 -1.03586 0.00128 -0.00048 -0.02842 -0.02898 -1.06484 D27 1.09833 -0.00040 -0.00019 -0.01487 -0.01505 1.08327 D28 1.08495 0.00013 0.00014 0.00881 0.00895 1.09390 D29 -3.10857 0.00119 -0.00039 -0.02331 -0.02376 -3.13233 D30 -0.97438 -0.00049 -0.00011 -0.00976 -0.00984 -0.98422 D31 0.46846 0.00128 -0.00042 -0.00851 -0.00883 0.45963 D32 2.62651 0.00166 -0.00056 -0.01925 -0.01994 2.60657 D33 -1.62166 0.00138 -0.00059 -0.02014 -0.02070 -1.64236 D34 1.00651 0.00038 0.00060 0.02738 0.02802 1.03454 D35 -1.15097 -0.00096 0.00075 0.03243 0.03325 -1.11772 D36 3.04709 0.00073 0.00068 0.03320 0.03371 3.08081 D37 3.06421 0.00013 0.00044 0.01803 0.01854 3.08274 D38 0.90672 -0.00121 0.00059 0.02309 0.02377 0.93049 D39 -1.17840 0.00049 0.00051 0.02386 0.02423 -1.15417 D40 -1.06319 -0.00013 0.00058 0.02420 0.02490 -1.03829 D41 3.06251 -0.00148 0.00072 0.02926 0.03013 3.09264 D42 0.97739 0.00022 0.00065 0.03003 0.03059 1.00798 D43 -3.08228 0.00029 0.00029 0.01580 0.01595 -3.06633 D44 1.10532 -0.00034 0.00052 0.02718 0.02781 1.13313 D45 -1.03487 -0.00000 0.00030 0.01660 0.01693 -1.01794 D46 -1.01047 0.00092 -0.00110 -0.04874 -0.04961 -1.06008 D47 1.07912 0.00053 -0.00131 -0.06199 -0.06331 1.01580 D48 -3.06263 -0.00008 -0.00087 -0.03703 -0.03778 -3.10042 D49 1.12003 0.00153 -0.00067 -0.01722 -0.01779 1.10224 D50 -3.07357 0.00113 -0.00087 -0.03048 -0.03149 -3.10506 D51 -0.93214 0.00052 -0.00044 -0.00552 -0.00596 -0.93809 D52 -3.07632 0.00064 -0.00122 -0.05578 -0.05680 -3.13312 D53 -0.98674 0.00025 -0.00142 -0.06903 -0.07050 -1.05724 D54 1.15470 -0.00036 -0.00099 -0.04407 -0.04497 1.10973 D55 2.05048 -0.00275 -0.00691 -0.44325 -0.45038 1.60011 D56 -0.08443 -0.00235 -0.00694 -0.44951 -0.45584 -0.54027 D57 -2.14743 -0.00299 -0.00657 -0.42607 -0.43304 -2.58047 D58 0.98242 -0.00095 0.00084 0.03887 0.03955 1.02197 D59 -1.15278 -0.00114 0.00090 0.04189 0.04266 -1.11012 D60 3.04123 -0.00027 0.00065 0.02904 0.02960 3.07083 D61 -1.14942 -0.00024 0.00077 0.03788 0.03861 -1.11081 D62 2.99856 -0.00043 0.00083 0.04090 0.04172 3.04028 D63 0.90939 0.00044 0.00058 0.02805 0.02866 0.93804 D64 3.03621 -0.00011 0.00102 0.05435 0.05530 3.09150 D65 0.90101 -0.00030 0.00108 0.05737 0.05841 0.95941 D66 -1.18817 0.00057 0.00083 0.04452 0.04534 -1.14283 D67 2.07568 -0.00125 -0.00524 -0.32050 -0.32551 1.75018 D68 -2.08842 -0.00198 -0.00530 -0.32392 -0.32953 -2.41794 D69 -0.02356 -0.00082 -0.00553 -0.33674 -0.34219 -0.36575 D70 0.96219 0.00009 0.00024 0.01888 0.01941 0.98160 D71 3.09208 0.00060 -0.00029 -0.00998 -0.01052 3.08155 D72 -1.14618 0.00038 -0.00014 -0.00311 -0.00330 -1.14948 Item Value Threshold Converged? Maximum Force 0.003513 0.002500 NO RMS Force 0.001110 0.001667 YES Maximum Displacement 0.608175 0.010000 NO RMS Displacement 0.080408 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533036 0.000000 3 C 1.532687 2.548679 0.000000 4 C 2.514587 2.963383 1.553196 0.000000 5 C 2.529044 1.539867 2.969761 2.515449 0.000000 6 C 2.948749 2.534119 2.533198 1.546337 1.533978 7 O 2.449470 1.418340 3.806123 4.246953 2.409101 8 O 3.007807 2.482665 3.544586 2.858784 1.443196 9 O 1.425776 2.389739 2.463426 3.802876 3.760464 10 O 3.482061 2.905710 2.939697 2.464254 2.375624 11 O 2.355571 3.745046 1.422677 2.485766 4.254537 12 O 2.972510 3.548531 2.462819 1.419492 2.947387 13 H 1.097772 2.141126 2.124040 2.705204 2.758451 14 H 2.150358 1.101088 2.791418 3.346818 2.135447 15 H 2.154104 2.799896 1.101188 2.182594 3.339502 16 H 3.475408 3.958237 2.187300 1.105609 3.455944 17 H 3.459703 2.146417 3.938113 3.462300 1.095055 18 H 3.928232 3.468168 3.480738 2.161415 2.140460 19 H 2.399363 1.945621 3.897816 4.618767 3.192073 20 H 3.744275 2.979551 4.450587 3.804062 1.987742 21 H 1.929874 3.219617 2.518320 3.964136 4.444391 22 H 4.070291 3.756231 3.180891 2.596825 3.224687 23 H 3.211958 4.479085 1.957609 2.692305 4.826239 24 H 2.910761 3.189239 2.882735 1.956619 2.437401 6 7 8 9 10 6 C 0.000000 7 O 3.768572 0.000000 8 O 2.367706 2.894234 0.000000 9 O 4.254457 2.822335 4.301357 0.000000 10 O 1.417678 4.187228 3.600993 4.496818 0.000000 11 O 3.816848 4.803791 4.531153 2.802159 4.286334 12 O 2.442716 4.537924 2.538123 4.295158 3.697182 13 H 3.305126 2.682708 2.665260 2.069894 4.179171 14 H 2.752176 2.068651 3.393209 2.641669 2.544439 15 H 2.759260 4.120508 4.249528 2.710522 2.592320 16 H 2.149037 5.296608 3.835487 4.631414 2.700019 17 H 2.151877 2.653482 2.103199 4.528848 2.569329 18 H 1.101424 4.542599 2.521419 5.288249 2.095047 19 H 4.421338 0.970622 3.546916 2.318408 4.830797 20 H 3.122093 2.990342 0.962816 4.916276 4.234029 21 H 4.724339 3.731265 4.855674 0.972230 5.013424 22 H 1.948127 5.093873 4.302792 5.056345 0.969630 23 H 4.098366 5.644276 5.151077 3.669211 4.443367 24 H 2.414737 3.965324 1.665121 4.278119 3.792549 11 12 13 14 15 11 O 0.000000 12 O 2.892213 0.000000 13 H 2.558111 2.591505 0.000000 14 H 4.064743 4.258426 3.045568 0.000000 15 H 2.083038 3.396629 3.036210 2.590841 0.000000 16 H 2.804218 2.048635 3.724385 4.156162 2.500479 17 H 5.281148 3.948566 3.763295 2.406904 4.113012 18 H 4.628917 2.637155 4.090119 3.752487 3.771339 19 H 4.662917 4.852845 2.575079 2.531466 4.244293 20 H 5.446501 3.446903 3.377480 3.858552 5.102867 21 H 2.330560 4.367019 2.340460 3.485712 2.839184 22 H 4.361598 3.892451 4.751815 3.384856 2.729054 23 H 0.969145 3.203184 3.463223 4.676146 2.321254 24 H 3.502820 0.971668 2.379685 4.049738 3.813931 16 17 18 19 20 16 H 0.000000 17 H 4.275868 0.000000 18 H 2.477829 2.487440 0.000000 19 H 5.666570 3.584450 5.269756 0.000000 20 H 4.754859 2.195889 3.131336 3.713444 0.000000 21 H 4.666689 5.311190 5.731032 3.187590 5.549012 22 H 2.413626 3.480611 2.376715 5.679608 4.997784 23 H 2.608345 5.819804 4.814166 5.566856 6.098788 24 H 2.803758 3.393534 2.545975 4.358368 2.524646 21 22 23 24 21 H 0.000000 22 H 5.433904 0.000000 23 H 3.172132 4.302962 0.000000 24 H 4.513117 4.191134 3.985346 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976490 0.747231 -0.103109 2 6 0 0.345185 1.317569 0.424232 3 6 0 -1.211144 -0.699236 0.346114 4 6 0 -0.012441 -1.575205 -0.110182 5 6 0 1.526146 0.409581 0.034259 6 6 0 1.294967 -1.030256 0.510199 7 8 0 0.591892 2.628213 -0.058508 8 8 0 1.705280 0.314836 -1.394639 9 8 0 -2.021511 1.626737 0.305838 10 8 0 1.249174 -0.999377 1.926801 11 8 0 -2.446405 -1.088126 -0.242872 12 8 0 0.087510 -1.636559 -1.524821 13 1 0 -0.920409 0.728611 -1.199290 14 1 0 0.303184 1.328154 1.524468 15 1 0 -1.282490 -0.719223 1.444806 16 1 0 -0.144392 -2.607021 0.264405 17 1 0 2.426114 0.800311 0.520605 18 1 0 2.133583 -1.640207 0.138958 19 1 0 -0.267187 3.034206 -0.256652 20 1 0 2.419401 0.897496 -1.673122 21 1 0 -2.849287 1.189397 0.043635 22 1 0 1.048744 -1.895510 2.238176 23 1 0 -2.668290 -1.977440 0.071975 24 1 0 0.676180 -0.922675 -1.821429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0153553 0.9959189 0.7260374 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.5008455095 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.133600248 A.U. after 13 cycles Convg = 0.4587D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013289402 RMS 0.003956457 Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00329 0.00464 0.00577 0.00836 0.01045 Eigenvalues --- 0.01312 0.01331 0.01365 0.01642 0.02191 Eigenvalues --- 0.02336 0.04522 0.04610 0.04760 0.04769 Eigenvalues --- 0.04980 0.05433 0.05571 0.05684 0.05854 Eigenvalues --- 0.06115 0.06830 0.06906 0.06980 0.07163 Eigenvalues --- 0.07267 0.08276 0.10073 0.10275 0.12469 Eigenvalues --- 0.14994 0.15525 0.16004 0.16019 0.16302 Eigenvalues --- 0.16332 0.16485 0.16775 0.17700 0.17923 Eigenvalues --- 0.19756 0.24217 0.25713 0.26241 0.26829 Eigenvalues --- 0.27407 0.30175 0.33329 0.34275 0.34327 Eigenvalues --- 0.34376 0.34400 0.34705 0.37017 0.41081 Eigenvalues --- 0.41301 0.41439 0.41720 0.42941 0.49471 Eigenvalues --- 0.51133 0.51341 0.51387 0.51474 0.51565 Eigenvalues --- 0.863251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.53335 0.46665 Cosine: 0.978 > 0.970 Length: 1.022 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.05446148 RMS(Int)= 0.00219156 Iteration 2 RMS(Cart)= 0.00226818 RMS(Int)= 0.00023255 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00023244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023244 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89702 -0.00009 -0.00018 -0.00611 -0.00614 2.89088 R2 2.89636 0.00077 -0.00124 0.00198 0.00059 2.89695 R3 2.69433 -0.00152 -0.00050 0.00477 0.00427 2.69859 R4 2.07449 0.00164 0.00013 -0.00219 -0.00206 2.07243 R5 2.90993 -0.00416 -0.00079 -0.00753 -0.00850 2.90143 R6 2.68027 -0.00066 -0.00321 0.01835 0.01513 2.69541 R7 2.08075 -0.00063 0.00073 -0.00288 -0.00215 2.07860 R8 2.93511 -0.00301 -0.00331 0.00908 0.00595 2.94107 R9 2.68847 0.00119 -0.00108 0.00888 0.00780 2.69627 R10 2.08094 -0.00059 -0.00019 0.00125 0.00106 2.08200 R11 2.92215 0.00999 0.00205 0.00305 0.00494 2.92709 R12 2.68245 -0.00517 -0.00347 0.01965 0.01618 2.69863 R13 2.08930 -0.00139 0.00287 -0.01481 -0.01193 2.07737 R14 2.89880 0.01099 0.00416 -0.00672 -0.00242 2.89638 R15 2.72725 -0.00582 -0.00811 0.02756 0.01945 2.74670 R16 2.06935 0.00069 0.00116 -0.00262 -0.00146 2.06789 R17 2.67902 0.00404 -0.00052 0.01269 0.01217 2.69119 R18 2.08139 -0.00070 0.00255 -0.01057 -0.00802 2.07337 R19 1.83421 0.00028 0.00112 -0.00646 -0.00534 1.82887 R20 1.81946 0.00409 0.00183 -0.00580 -0.00396 1.81550 R21 1.83725 -0.00032 -0.00009 -0.00098 -0.00107 1.83618 R22 1.83233 0.00046 0.00036 -0.00259 -0.00222 1.83011 R23 1.83142 0.00007 0.00018 -0.00155 -0.00137 1.83005 R24 1.83619 0.00078 -0.00107 0.00255 0.00147 1.83766 A1 1.96305 -0.00476 -0.00280 -0.01274 -0.01591 1.94715 A2 1.87941 -0.00095 -0.00384 0.01220 0.00815 1.88756 A3 1.88153 0.00398 0.00402 -0.00143 0.00283 1.88436 A4 1.96696 -0.00070 -0.00203 -0.01065 -0.01236 1.95459 A5 1.85926 0.00356 0.00455 0.00395 0.00851 1.86777 A6 1.91167 -0.00081 0.00049 0.00929 0.00968 1.92135 A7 1.93339 0.00623 0.00137 -0.00940 -0.00828 1.92511 A8 1.95699 0.00020 -0.00198 0.00927 0.00694 1.96393 A9 1.89063 -0.00403 -0.00264 0.01072 0.00814 1.89877 A10 1.90211 -0.00420 0.00508 -0.03342 -0.02815 1.87396 A11 1.86291 -0.00004 -0.00242 0.01978 0.01733 1.88024 A12 1.91542 0.00186 0.00047 0.00412 0.00464 1.92006 A13 1.90497 0.00697 0.00254 0.01316 0.01566 1.92063 A14 1.84374 0.00013 0.00085 0.00095 0.00212 1.84585 A15 1.89598 -0.00456 -0.00053 -0.00725 -0.00801 1.88797 A16 1.97611 -0.00311 0.00106 -0.00756 -0.00671 1.96940 A17 1.91015 -0.00054 -0.00336 0.00127 -0.00190 1.90825 A18 1.93034 0.00113 -0.00041 -0.00047 -0.00091 1.92942 A19 1.91336 -0.00838 0.00201 0.00539 0.00663 1.91999 A20 1.95141 -0.00021 -0.01455 0.07559 0.06127 2.01268 A21 1.91208 0.00213 -0.00236 -0.00853 -0.01049 1.90159 A22 1.93427 0.01125 0.00821 -0.01582 -0.00913 1.92514 A23 1.86907 0.00323 -0.00153 -0.00299 -0.00447 1.86460 A24 1.88148 -0.00784 0.00861 -0.05806 -0.04926 1.83222 A25 1.93833 -0.00765 -0.00358 0.02236 0.01860 1.95692 A26 1.96562 -0.00517 -0.00604 -0.00048 -0.00657 1.95905 A27 1.88328 0.00393 -0.00134 0.00712 0.00590 1.88918 A28 1.83825 0.01329 0.01441 -0.02692 -0.01237 1.82588 A29 1.89756 0.00167 -0.00324 0.00325 -0.00014 1.89741 A30 1.94029 -0.00605 -0.00018 -0.00539 -0.00557 1.93472 A31 1.91105 0.00845 0.01068 0.00358 0.01382 1.92487 A32 1.96195 -0.00234 -0.00464 0.00505 0.00049 1.96244 A33 1.88953 -0.00120 -0.00158 0.00241 0.00107 1.89060 A34 1.86968 -0.00612 0.00063 -0.02886 -0.02789 1.84179 A35 1.87599 0.00128 -0.00064 0.00324 0.00249 1.87848 A36 1.95353 0.00037 -0.00400 0.01426 0.01018 1.96371 A37 1.87764 -0.00466 -0.00562 0.01807 0.01244 1.89008 A38 1.91634 -0.00067 -0.00663 0.03200 0.02537 1.94171 A39 1.84337 -0.00016 0.00230 -0.00984 -0.00754 1.83583 A40 1.88329 0.00064 0.00187 -0.00893 -0.00706 1.87623 A41 1.89139 0.00084 0.00103 -0.00039 0.00064 1.89203 A42 1.89137 0.00154 0.00322 -0.00632 -0.00309 1.88828 D1 0.95301 0.00497 0.01243 0.01896 0.03120 0.98421 D2 3.08220 0.00417 0.01856 -0.02430 -0.00588 3.07632 D3 -1.08467 0.00390 0.01615 -0.00601 0.01008 -1.07459 D4 3.13055 0.00017 0.00530 0.00562 0.01072 3.14126 D5 -1.02345 -0.00063 0.01143 -0.03764 -0.02636 -1.04981 D6 1.09287 -0.00090 0.00902 -0.01934 -0.01040 1.08247 D7 -1.09151 0.00083 0.00593 0.02232 0.02814 -1.06337 D8 1.03768 0.00003 0.01207 -0.02094 -0.00894 1.02874 D9 -3.12919 -0.00024 0.00965 -0.00264 0.00703 -3.12216 D10 -0.98876 -0.00522 -0.00646 -0.01430 -0.02092 -1.00968 D11 -3.11891 -0.00541 -0.00964 -0.01306 -0.02283 3.14145 D12 1.09288 -0.00451 -0.00935 -0.00938 -0.01888 1.07400 D13 -3.11738 0.00013 0.00211 -0.01284 -0.01088 -3.12827 D14 1.03566 -0.00006 -0.00108 -0.01160 -0.01280 1.02286 D15 -1.03574 0.00085 -0.00079 -0.00792 -0.00884 -1.04459 D16 1.06895 -0.00079 -0.00028 -0.02064 -0.02106 1.04789 D17 -1.06119 -0.00098 -0.00346 -0.01940 -0.02298 -1.08417 D18 -3.13259 -0.00008 -0.00317 -0.01571 -0.01903 3.13157 D19 -3.03514 0.00335 0.00296 -0.01886 -0.01563 -3.05078 D20 -0.85995 -0.00389 -0.00467 -0.03344 -0.03827 -0.89822 D21 1.20645 -0.00042 0.00007 -0.02899 -0.02902 1.17743 D22 -0.96079 0.00093 0.00061 -0.01258 -0.01188 -0.97267 D23 1.09616 0.00920 0.01243 -0.03190 -0.01941 1.07675 D24 -3.03891 0.00092 0.00740 -0.03401 -0.02661 -3.06552 D25 -3.12179 -0.00060 -0.00135 0.00498 0.00350 -3.11830 D26 -1.06484 0.00767 0.01048 -0.01434 -0.00403 -1.06887 D27 1.08327 -0.00061 0.00544 -0.01645 -0.01123 1.07204 D28 1.09390 -0.00056 -0.00324 0.00680 0.00358 1.09748 D29 -3.13233 0.00771 0.00859 -0.01252 -0.00395 -3.13628 D30 -0.98422 -0.00057 0.00356 -0.01463 -0.01115 -0.99537 D31 0.45963 -0.00136 0.00319 0.15385 0.15710 0.61673 D32 2.60657 0.00373 0.00721 0.12446 0.13165 2.73822 D33 -1.64236 0.00232 0.00749 0.13143 0.13889 -1.50347 D34 1.03454 -0.00181 -0.01013 -0.01889 -0.02911 1.00543 D35 -1.11772 -0.01008 -0.01202 -0.05464 -0.06730 -1.18502 D36 3.08081 -0.00155 -0.01219 -0.02436 -0.03681 3.04399 D37 3.08274 0.00106 -0.00670 -0.01362 -0.02022 3.06252 D38 0.93049 -0.00720 -0.00859 -0.04936 -0.05841 0.87208 D39 -1.15417 0.00133 -0.00876 -0.01908 -0.02792 -1.18209 D40 -1.03829 -0.00009 -0.00900 -0.01866 -0.02756 -1.06585 D41 3.09264 -0.00835 -0.01090 -0.05440 -0.06575 3.02690 D42 1.00798 0.00017 -0.01106 -0.02412 -0.03526 0.97272 D43 -3.06633 0.00371 -0.00577 0.00326 -0.00248 -3.06880 D44 1.13313 -0.00316 -0.01006 -0.00923 -0.01924 1.11389 D45 -1.01794 -0.00104 -0.00612 -0.00502 -0.01122 -1.02916 D46 -1.06008 0.00502 0.01794 0.05127 0.06908 -0.99100 D47 1.01580 0.00151 0.02289 0.02069 0.04360 1.05941 D48 -3.10042 -0.00047 0.01366 0.04407 0.05776 -3.04266 D49 1.10224 0.00661 0.00643 0.14023 0.14624 1.24849 D50 -3.10506 0.00309 0.01139 0.10965 0.12077 -2.98429 D51 -0.93809 0.00112 0.00215 0.13303 0.13492 -0.80317 D52 -3.13312 0.00520 0.02054 0.06024 0.08057 -3.05255 D53 -1.05724 0.00169 0.02549 0.02966 0.05510 -1.00215 D54 1.10973 -0.00029 0.01626 0.05304 0.06925 1.17897 D55 1.60011 0.00005 0.16285 -0.26112 -0.09780 1.50231 D56 -0.54027 0.00292 0.16482 -0.31021 -0.14520 -0.68548 D57 -2.58047 -0.00257 0.15658 -0.26364 -0.10772 -2.68819 D58 1.02197 -0.00388 -0.01430 -0.02320 -0.03780 0.98417 D59 -1.11012 -0.00226 -0.01543 -0.01376 -0.02931 -1.13942 D60 3.07083 -0.00005 -0.01070 -0.01658 -0.02753 3.04330 D61 -1.11081 -0.00162 -0.01396 -0.01838 -0.03246 -1.14327 D62 3.04028 0.00000 -0.01509 -0.00894 -0.02396 3.01633 D63 0.93804 0.00221 -0.01036 -0.01176 -0.02219 0.91586 D64 3.09150 -0.00258 -0.01999 0.00087 -0.01929 3.07221 D65 0.95941 -0.00096 -0.02112 0.01031 -0.01080 0.94862 D66 -1.14283 0.00125 -0.01639 0.00749 -0.00902 -1.15185 D67 1.75018 -0.00206 0.11770 -0.19605 -0.07831 1.67186 D68 -2.41794 -0.00572 0.11915 -0.18651 -0.06734 -2.48528 D69 -0.36575 0.00088 0.12373 -0.20102 -0.07734 -0.44309 D70 0.98160 -0.00216 -0.00702 0.04855 0.04163 1.02323 D71 3.08155 0.00285 0.00381 0.03701 0.04079 3.12234 D72 -1.14948 0.00085 0.00119 0.03114 0.03225 -1.11723 Item Value Threshold Converged? Maximum Force 0.013289 0.002500 NO RMS Force 0.003956 0.001667 NO Maximum Displacement 0.249820 0.010000 NO RMS Displacement 0.055170 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529787 0.000000 3 C 1.532999 2.532622 0.000000 4 C 2.531357 2.976219 1.556346 0.000000 5 C 2.515441 1.535371 2.954462 2.528778 0.000000 6 C 2.961017 2.545392 2.543824 1.548951 1.532698 7 O 2.458964 1.426349 3.805916 4.265652 2.387352 8 O 2.980487 2.481873 3.531928 2.886353 1.453491 9 O 1.428034 2.395936 2.455366 3.811643 3.756293 10 O 3.520996 2.912828 2.979590 2.472117 2.354967 11 O 2.360934 3.739135 1.426805 2.486314 4.247189 12 O 3.096887 3.677452 2.522394 1.428055 3.045632 13 H 1.096680 2.139605 2.129962 2.721284 2.732314 14 H 2.152724 1.099950 2.773765 3.354904 2.143797 15 H 2.148825 2.765555 1.101748 2.184376 3.317939 16 H 3.476084 3.943222 2.177621 1.099294 3.455581 17 H 3.451668 2.146319 3.926496 3.471289 1.094281 18 H 3.922126 3.470711 3.484566 2.161388 2.138116 19 H 2.467240 1.959003 3.948541 4.697993 3.202811 20 H 3.683391 2.959145 4.423638 3.837425 2.011939 21 H 1.926219 3.220126 2.516183 3.963958 4.430239 22 H 4.136345 3.775156 3.259035 2.616533 3.206190 23 H 3.216088 4.468172 1.961159 2.683021 4.816738 24 H 2.986582 3.330266 2.898516 1.962664 2.579887 6 7 8 9 10 6 C 0.000000 7 O 3.765281 0.000000 8 O 2.363478 2.864999 0.000000 9 O 4.275747 2.855361 4.278495 0.000000 10 O 1.424116 4.181018 3.590522 4.552754 0.000000 11 O 3.825354 4.819114 4.523420 2.787973 4.327956 12 O 2.444091 4.687442 2.660997 4.410178 3.702265 13 H 3.292940 2.689919 2.615016 2.077895 4.193862 14 H 2.783527 2.078014 3.403787 2.650254 2.573970 15 H 2.782618 4.102519 4.236530 2.696531 2.649463 16 H 2.143339 5.292559 3.872260 4.617355 2.675912 17 H 2.150080 2.624314 2.107694 4.534618 2.535662 18 H 1.097180 4.520659 2.502105 5.292450 2.104379 19 H 4.455859 0.967795 3.585358 2.379795 4.836988 20 H 3.145596 2.912896 0.960719 4.851354 4.246613 21 H 4.738866 3.754584 4.812918 0.971663 5.078317 22 H 1.948195 5.099720 4.293586 5.143164 0.968453 23 H 4.104130 5.654079 5.146724 3.655192 4.481447 24 H 2.456567 4.117911 1.823644 4.346237 3.844459 11 12 13 14 15 11 O 0.000000 12 O 2.935080 0.000000 13 H 2.581192 2.735186 0.000000 14 H 4.050845 4.362479 3.046934 0.000000 15 H 2.086412 3.438560 3.036450 2.550393 0.000000 16 H 2.803707 2.014763 3.739983 4.125100 2.476816 17 H 5.276041 4.027409 3.738030 2.426841 4.095918 18 H 4.627369 2.578820 4.050914 3.783674 3.798502 19 H 4.745607 5.097608 2.688026 2.494447 4.245298 20 H 5.415365 3.565528 3.282382 3.862734 5.080796 21 H 2.314952 4.449968 2.332378 3.497013 2.848965 22 H 4.444820 3.870162 4.792226 3.421727 2.837974 23 H 0.968422 3.197030 3.482897 4.655988 2.328633 24 H 3.475641 0.972447 2.438604 4.178639 3.841565 16 17 18 19 20 16 H 0.000000 17 H 4.268082 0.000000 18 H 2.499773 2.489339 0.000000 19 H 5.717700 3.561077 5.290475 0.000000 20 H 4.805802 2.234834 3.158547 3.684556 0.000000 21 H 4.653675 5.308410 5.724301 3.256566 5.461725 22 H 2.402465 3.439839 2.370661 5.709310 5.010111 23 H 2.600518 5.811716 4.816398 5.639285 6.079194 24 H 2.794347 3.529007 2.535193 4.589505 2.669249 21 22 23 24 21 H 0.000000 22 H 5.538006 0.000000 23 H 3.163214 4.386180 0.000000 24 H 4.527814 4.215085 3.931574 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115869 0.545403 -0.116544 2 6 0 0.054115 1.375338 0.415051 3 6 0 -1.045207 -0.905853 0.372282 4 6 0 0.301490 -1.551331 -0.065871 5 6 0 1.389228 0.730044 0.017013 6 6 0 1.489624 -0.725420 0.486809 7 8 0 0.055865 2.707139 -0.095611 8 8 0 1.559539 0.662584 -1.424888 9 8 0 -2.330300 1.184270 0.278788 10 8 0 1.495908 -0.667152 1.909719 11 8 0 -2.181704 -1.559970 -0.190104 12 8 0 0.451758 -1.756422 -1.471111 13 1 0 -1.042741 0.519491 -1.210477 14 1 0 0.005267 1.393559 1.513765 15 1 0 -1.106687 -0.901292 1.472304 16 1 0 0.377553 -2.554416 0.377393 17 1 0 2.198330 1.304483 0.478342 18 1 0 2.418934 -1.142750 0.079353 19 1 0 -0.862451 2.998577 -0.187192 20 1 0 2.070586 1.408126 -1.750429 21 1 0 -3.038502 0.582615 -0.005096 22 1 0 1.541098 -1.577058 2.238245 23 1 0 -2.211411 -2.466674 0.148787 24 1 0 0.801228 -0.937341 -1.861790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9998107 0.9954553 0.7127748 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 850.6130453713 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.136913536 A.U. after 13 cycles Convg = 0.8844D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011276029 RMS 0.002909973 Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.78D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00323 0.00457 0.00579 0.00904 0.01107 Eigenvalues --- 0.01311 0.01331 0.01367 0.01432 0.02142 Eigenvalues --- 0.02430 0.04509 0.04578 0.04710 0.04782 Eigenvalues --- 0.05044 0.05408 0.05635 0.05759 0.05808 Eigenvalues --- 0.06386 0.06877 0.06911 0.07111 0.07218 Eigenvalues --- 0.07433 0.08304 0.10209 0.10252 0.12297 Eigenvalues --- 0.15310 0.15511 0.16005 0.16017 0.16291 Eigenvalues --- 0.16326 0.16539 0.16769 0.17668 0.17929 Eigenvalues --- 0.22108 0.23986 0.25931 0.26535 0.27008 Eigenvalues --- 0.27407 0.30500 0.33839 0.34315 0.34373 Eigenvalues --- 0.34396 0.34551 0.34718 0.39389 0.41188 Eigenvalues --- 0.41217 0.41361 0.41643 0.43163 0.48761 Eigenvalues --- 0.51115 0.51300 0.51370 0.51467 0.51516 Eigenvalues --- 0.718661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.830 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.08970 -0.08970 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04452318 RMS(Int)= 0.00281373 Iteration 2 RMS(Cart)= 0.00275076 RMS(Int)= 0.00007555 Iteration 3 RMS(Cart)= 0.00001118 RMS(Int)= 0.00007473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89088 -0.00220 -0.00055 -0.00839 -0.00884 2.88204 R2 2.89695 -0.00167 0.00005 -0.00568 -0.00560 2.89135 R3 2.69859 -0.00309 0.00038 -0.00011 0.00028 2.69887 R4 2.07243 0.00216 -0.00019 0.00284 0.00265 2.07508 R5 2.90143 -0.00301 -0.00076 -0.00579 -0.00658 2.89485 R6 2.69541 -0.00554 0.00136 0.00010 0.00146 2.69687 R7 2.07860 -0.00025 -0.00019 -0.00088 -0.00107 2.07753 R8 2.94107 -0.00659 0.00053 -0.01196 -0.01139 2.92968 R9 2.69627 -0.00116 0.00070 0.00318 0.00388 2.70015 R10 2.08200 -0.00126 0.00010 -0.00194 -0.00184 2.08016 R11 2.92709 0.00352 0.00044 -0.00214 -0.00179 2.92531 R12 2.69863 -0.01086 0.00145 -0.00812 -0.00667 2.69196 R13 2.07737 0.00199 -0.00107 0.00293 0.00186 2.07922 R14 2.89638 0.00708 -0.00022 0.00625 0.00601 2.90238 R15 2.74670 -0.01128 0.00175 -0.01137 -0.00962 2.73708 R16 2.06789 0.00107 -0.00013 0.00102 0.00089 2.06878 R17 2.69119 0.00189 0.00109 0.00787 0.00896 2.70015 R18 2.07337 0.00102 -0.00072 0.00034 -0.00038 2.07299 R19 1.82887 0.00301 -0.00048 0.00233 0.00185 1.83072 R20 1.81550 0.00592 -0.00036 0.00478 0.00443 1.81992 R21 1.83618 0.00027 -0.00010 0.00042 0.00032 1.83650 R22 1.83011 0.00180 -0.00020 0.00161 0.00141 1.83152 R23 1.83005 0.00077 -0.00012 0.00077 0.00064 1.83070 R24 1.83766 0.00167 0.00013 -0.00244 -0.00231 1.83535 A1 1.94715 -0.00241 -0.00143 -0.00949 -0.01102 1.93613 A2 1.88756 -0.00112 0.00073 -0.00337 -0.00280 1.88477 A3 1.88436 0.00199 0.00025 0.00944 0.00973 1.89409 A4 1.95459 0.00010 -0.00111 -0.00875 -0.00993 1.94466 A5 1.86777 0.00219 0.00076 0.01584 0.01664 1.88441 A6 1.92135 -0.00065 0.00087 -0.00291 -0.00199 1.91936 A7 1.92511 0.00318 -0.00074 0.00057 -0.00036 1.92476 A8 1.96393 -0.00237 0.00062 -0.00821 -0.00761 1.95632 A9 1.89877 -0.00111 0.00073 -0.00106 -0.00028 1.89849 A10 1.87396 0.00006 -0.00252 0.00146 -0.00101 1.87296 A11 1.88024 -0.00074 0.00155 0.00624 0.00783 1.88807 A12 1.92006 0.00108 0.00042 0.00167 0.00205 1.92211 A13 1.92063 0.00406 0.00140 0.01949 0.02084 1.94147 A14 1.84585 -0.00208 0.00019 -0.00079 -0.00066 1.84519 A15 1.88797 -0.00061 -0.00072 0.00167 0.00106 1.88902 A16 1.96940 0.00046 -0.00060 0.00313 0.00240 1.97180 A17 1.90825 -0.00259 -0.00017 -0.02121 -0.02138 1.88687 A18 1.92942 0.00084 -0.00008 -0.00110 -0.00124 1.92818 A19 1.91999 -0.00199 0.00059 0.00137 0.00162 1.92161 A20 2.01268 -0.00563 0.00550 -0.01429 -0.00869 2.00399 A21 1.90159 0.00088 -0.00094 -0.00665 -0.00758 1.89401 A22 1.92514 0.00648 -0.00082 -0.00092 -0.00180 1.92333 A23 1.86460 0.00154 -0.00040 0.01922 0.01891 1.88350 A24 1.83222 -0.00077 -0.00442 0.00397 -0.00057 1.83165 A25 1.95692 -0.00403 0.00167 -0.00275 -0.00117 1.95575 A26 1.95905 -0.00568 -0.00059 -0.01925 -0.01989 1.93916 A27 1.88918 0.00260 0.00053 0.00068 0.00123 1.89041 A28 1.82588 0.00884 -0.00111 0.01398 0.01291 1.83879 A29 1.89741 0.00092 -0.00001 0.01256 0.01252 1.90993 A30 1.93472 -0.00255 -0.00050 -0.00417 -0.00488 1.92985 A31 1.92487 0.00168 0.00124 0.00751 0.00851 1.93339 A32 1.96244 -0.00158 0.00004 -0.00341 -0.00348 1.95896 A33 1.89060 -0.00009 0.00010 -0.00550 -0.00532 1.88527 A34 1.84179 0.00088 -0.00250 0.01145 0.00908 1.85087 A35 1.87848 0.00050 0.00022 0.00208 0.00236 1.88084 A36 1.96371 -0.00120 0.00091 -0.01110 -0.01028 1.95343 A37 1.89008 -0.00782 0.00112 -0.01800 -0.01688 1.87320 A38 1.94171 -0.00733 0.00228 -0.02480 -0.02252 1.91918 A39 1.83583 0.00112 -0.00068 0.00583 0.00515 1.84097 A40 1.87623 0.00200 -0.00063 0.00497 0.00433 1.88056 A41 1.89203 0.00056 0.00006 0.00176 0.00182 1.89384 A42 1.88828 -0.00395 -0.00028 -0.00603 -0.00630 1.88198 D1 0.98421 0.00214 0.00280 0.01080 0.01354 0.99775 D2 3.07632 0.00284 -0.00053 0.00759 0.00701 3.08333 D3 -1.07459 0.00185 0.00090 0.00352 0.00440 -1.07018 D4 3.14126 -0.00008 0.00096 -0.00878 -0.00783 3.13344 D5 -1.04981 0.00061 -0.00236 -0.01199 -0.01436 -1.06417 D6 1.08247 -0.00037 -0.00093 -0.01606 -0.01697 1.06550 D7 -1.06337 -0.00037 0.00252 -0.00886 -0.00634 -1.06971 D8 1.02874 0.00033 -0.00080 -0.01207 -0.01288 1.01587 D9 -3.12216 -0.00065 0.00063 -0.01613 -0.01548 -3.13765 D10 -1.00968 -0.00126 -0.00188 0.00361 0.00182 -1.00786 D11 3.14145 -0.00283 -0.00205 -0.01064 -0.01266 3.12878 D12 1.07400 -0.00241 -0.00169 -0.00977 -0.01139 1.06261 D13 -3.12827 0.00183 -0.00098 0.02094 0.01993 -3.10834 D14 1.02286 0.00025 -0.00115 0.00669 0.00545 1.02831 D15 -1.04459 0.00067 -0.00079 0.00755 0.00672 -1.03787 D16 1.04789 0.00114 -0.00189 0.01942 0.01755 1.06544 D17 -1.08417 -0.00043 -0.00206 0.00517 0.00307 -1.08110 D18 3.13157 -0.00001 -0.00171 0.00603 0.00434 3.13592 D19 -3.05078 0.00175 -0.00140 -0.00225 -0.00366 -3.05443 D20 -0.89822 -0.00201 -0.00343 -0.02234 -0.02577 -0.92400 D21 1.17743 0.00037 -0.00260 -0.01001 -0.01261 1.16482 D22 -0.97267 -0.00069 -0.00107 -0.01394 -0.01503 -0.98771 D23 1.07675 0.00404 -0.00174 -0.01091 -0.01269 1.06406 D24 -3.06552 -0.00108 -0.00239 -0.02829 -0.03070 -3.09622 D25 -3.11830 0.00024 0.00031 -0.00514 -0.00484 -3.12314 D26 -1.06887 0.00497 -0.00036 -0.00211 -0.00250 -1.07137 D27 1.07204 -0.00015 -0.00101 -0.01949 -0.02050 1.05154 D28 1.09748 -0.00068 0.00032 -0.01118 -0.01088 1.08660 D29 -3.13628 0.00405 -0.00035 -0.00816 -0.00854 3.13836 D30 -0.99537 -0.00106 -0.00100 -0.02554 -0.02655 -1.02191 D31 0.61673 -0.00066 0.01409 0.10528 0.11943 0.73616 D32 2.73822 0.00187 0.01181 0.10188 0.11363 2.85185 D33 -1.50347 0.00161 0.01246 0.11104 0.12350 -1.37997 D34 1.00543 -0.00062 -0.00261 -0.02372 -0.02642 0.97900 D35 -1.18502 -0.00331 -0.00604 -0.01241 -0.01857 -1.20359 D36 3.04399 0.00062 -0.00330 -0.00362 -0.00711 3.03689 D37 3.06252 -0.00022 -0.00181 -0.00968 -0.01147 3.05106 D38 0.87208 -0.00292 -0.00524 0.00163 -0.00362 0.86846 D39 -1.18209 0.00101 -0.00250 0.01042 0.00785 -1.17424 D40 -1.06585 -0.00073 -0.00247 -0.02455 -0.02692 -1.09276 D41 3.02690 -0.00343 -0.00590 -0.01323 -0.01907 3.00783 D42 0.97272 0.00050 -0.00316 -0.00445 -0.00760 0.96512 D43 -3.06880 0.00158 -0.00022 -0.00431 -0.00457 -3.07337 D44 1.11389 -0.00231 -0.00173 -0.02950 -0.03122 1.08267 D45 -1.02916 0.00011 -0.00101 -0.00334 -0.00432 -1.03348 D46 -0.99100 0.00254 0.00620 0.03154 0.03772 -0.95328 D47 1.05941 0.00374 0.00391 0.04868 0.05254 1.11195 D48 -3.04266 0.00103 0.00518 0.02801 0.03320 -3.00946 D49 1.24849 -0.00143 0.01312 0.01320 0.02626 1.27474 D50 -2.98429 -0.00022 0.01083 0.03033 0.04108 -2.94321 D51 -0.80317 -0.00293 0.01210 0.00967 0.02174 -0.78143 D52 -3.05255 0.00167 0.00723 0.02769 0.03491 -3.01765 D53 -1.00215 0.00288 0.00494 0.04483 0.04973 -0.95241 D54 1.17897 0.00017 0.00621 0.02416 0.03039 1.20936 D55 1.50231 0.00006 -0.00877 0.05630 0.04749 1.54981 D56 -0.68548 0.00175 -0.01303 0.06650 0.05359 -0.63189 D57 -2.68819 -0.00265 -0.00966 0.04246 0.03272 -2.65547 D58 0.98417 -0.00224 -0.00339 -0.00849 -0.01204 0.97213 D59 -1.13942 -0.00181 -0.00263 -0.01550 -0.01824 -1.15766 D60 3.04330 -0.00113 -0.00247 -0.00970 -0.01229 3.03101 D61 -1.14327 0.00125 -0.00291 0.00750 0.00457 -1.13869 D62 3.01633 0.00169 -0.00215 0.00049 -0.00163 3.01470 D63 0.91586 0.00237 -0.00199 0.00629 0.00432 0.92018 D64 3.07221 -0.00089 -0.00173 -0.00106 -0.00290 3.06931 D65 0.94862 -0.00045 -0.00097 -0.00806 -0.00910 0.93952 D66 -1.15185 0.00022 -0.00081 -0.00226 -0.00315 -1.15500 D67 1.67186 -0.00256 -0.00703 -0.18351 -0.19037 1.48149 D68 -2.48528 -0.00497 -0.00604 -0.18865 -0.19477 -2.68005 D69 -0.44309 -0.00016 -0.00694 -0.16809 -0.17512 -0.61821 D70 1.02323 -0.00092 0.00373 0.01307 0.01695 1.04017 D71 3.12234 0.00080 0.00366 0.02765 0.03123 -3.12962 D72 -1.11723 0.00131 0.00289 0.03130 0.03413 -1.08310 Item Value Threshold Converged? Maximum Force 0.011276 0.002500 NO RMS Force 0.002910 0.001667 NO Maximum Displacement 0.358149 0.010000 NO RMS Displacement 0.044693 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525108 0.000000 3 C 1.530036 2.516795 0.000000 4 C 2.542243 2.978460 1.550318 0.000000 5 C 2.508434 1.531890 2.941817 2.538083 0.000000 6 C 2.964029 2.544135 2.539549 1.548006 1.535876 7 O 2.449401 1.427120 3.790469 4.274456 2.384221 8 O 2.943319 2.458144 3.503885 2.906177 1.448400 9 O 1.428180 2.389776 2.444755 3.811160 3.748242 10 O 3.556236 2.935381 3.005973 2.472305 2.369349 11 O 2.359534 3.728356 1.428856 2.484848 4.239850 12 O 3.112121 3.696279 2.507365 1.424526 3.067510 13 H 1.098085 2.143783 2.140894 2.761249 2.737727 14 H 2.148005 1.099383 2.753397 3.344081 2.146196 15 H 2.146309 2.743328 1.100773 2.162431 3.300471 16 H 3.479085 3.939236 2.167412 1.100278 3.471733 17 H 3.446555 2.144528 3.921771 3.484202 1.094750 18 H 3.918004 3.469499 3.475025 2.156433 2.142512 19 H 2.481035 1.949024 3.943283 4.726201 3.209655 20 H 3.536899 2.838014 4.337108 3.857886 1.994427 21 H 1.930041 3.216759 2.518776 3.971560 4.426316 22 H 4.190231 3.806067 3.314087 2.627446 3.220728 23 H 3.215502 4.456282 1.964433 2.670992 4.808382 24 H 3.030116 3.371505 2.899972 1.954429 2.597951 6 7 8 9 10 6 C 0.000000 7 O 3.765439 0.000000 8 O 2.373792 2.838994 0.000000 9 O 4.272204 2.848659 4.243790 0.000000 10 O 1.428859 4.199877 3.605241 4.579117 0.000000 11 O 3.823979 4.808478 4.500026 2.778305 4.352393 12 O 2.438933 4.721280 2.706315 4.422291 3.696392 13 H 3.312436 2.681971 2.586205 2.077681 4.237898 14 H 2.782712 2.079705 3.388579 2.634828 2.599231 15 H 2.772472 4.080584 4.207169 2.681290 2.671738 16 H 2.157517 5.295795 3.909382 4.600443 2.670503 17 H 2.162427 2.612203 2.100161 4.527463 2.558384 18 H 1.096978 4.521559 2.521029 5.284977 2.101295 19 H 4.459862 0.968774 3.606577 2.374682 4.831950 20 H 3.191073 2.741057 0.963062 4.682310 4.286129 21 H 4.743154 3.745873 4.779507 0.971835 5.115040 22 H 1.955834 5.124995 4.309985 5.191382 0.969197 23 H 4.099795 5.642971 5.126735 3.645574 4.500263 24 H 2.426737 4.180776 1.867672 4.398110 3.825463 11 12 13 14 15 11 O 0.000000 12 O 2.920167 0.000000 13 H 2.592422 2.785828 0.000000 14 H 4.031372 4.366067 3.049290 0.000000 15 H 2.086569 3.413210 3.044090 2.520409 0.000000 16 H 2.792539 2.012051 3.775784 4.103016 2.442656 17 H 5.274087 4.048646 3.737331 2.441651 4.089732 18 H 4.618842 2.560453 4.060774 3.787515 3.787895 19 H 4.758024 5.178549 2.739441 2.437904 4.206113 20 H 5.321631 3.626036 3.129802 3.772454 4.997832 21 H 2.314396 4.461988 2.330931 3.486661 2.851427 22 H 4.498278 3.860045 4.852805 3.455973 2.897483 23 H 0.968763 3.162900 3.495064 4.635198 2.332003 24 H 3.486232 0.971226 2.520738 4.203276 3.831569 16 17 18 19 20 16 H 0.000000 17 H 4.291766 0.000000 18 H 2.523109 2.506002 0.000000 19 H 5.728595 3.542156 5.303040 0.000000 20 H 4.863215 2.243073 3.268834 3.548422 0.000000 21 H 4.645711 5.305804 5.722333 3.260185 5.296739 22 H 2.408507 3.457843 2.358124 5.716507 5.062191 23 H 2.576690 5.811067 4.805204 5.645212 6.009057 24 H 2.783105 3.537340 2.469551 4.716773 2.729547 21 22 23 24 21 H 0.000000 22 H 5.600971 0.000000 23 H 3.164356 4.435889 0.000000 24 H 4.578761 4.184344 3.919089 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073704 0.625009 -0.116908 2 6 0 1.112989 -0.804188 0.413947 3 6 0 -0.178927 1.355306 0.371552 4 6 0 -1.467729 0.606805 -0.055327 5 6 0 -0.150061 -1.561901 -0.007077 6 6 0 -1.430284 -0.852813 0.458905 7 8 0 2.232591 -1.532706 -0.088473 8 8 0 -0.256656 -1.637120 -1.449589 9 8 0 2.264152 1.287551 0.311543 10 8 0 -1.423799 -0.923423 1.886004 11 8 0 -0.094382 2.674411 -0.171074 12 8 0 -1.736494 0.628758 -1.454097 13 1 0 1.038668 0.588866 -1.213838 14 1 0 1.144042 -0.772911 1.512446 15 1 0 -0.151141 1.388866 1.471462 16 1 0 -2.331732 1.106685 0.407523 17 1 0 -0.110421 -2.565452 0.428573 18 1 0 -2.285164 -1.387021 0.026281 19 1 0 2.998254 -0.939783 -0.061539 20 1 0 0.250486 -2.387048 -1.778075 21 1 0 2.164618 2.210830 0.024994 22 1 0 -2.229695 -0.491080 2.206869 23 1 0 -0.839990 3.193611 0.165084 24 1 0 -1.289374 -0.134635 -1.854840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0032455 0.9937933 0.7108855 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 850.7528086904 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.140173255 A.U. after 15 cycles Convg = 0.3396D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008766720 RMS 0.001896679 Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 4.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00472 0.00566 0.00933 0.01108 Eigenvalues --- 0.01212 0.01313 0.01335 0.01480 0.02231 Eigenvalues --- 0.02488 0.04419 0.04629 0.04724 0.04787 Eigenvalues --- 0.05016 0.05363 0.05674 0.05772 0.05824 Eigenvalues --- 0.06299 0.06881 0.06923 0.07114 0.07233 Eigenvalues --- 0.07545 0.08283 0.10217 0.11088 0.12265 Eigenvalues --- 0.15047 0.15527 0.15970 0.16011 0.16275 Eigenvalues --- 0.16573 0.16720 0.16777 0.17663 0.18218 Eigenvalues --- 0.21161 0.23815 0.25946 0.26390 0.27029 Eigenvalues --- 0.27833 0.29849 0.33658 0.34334 0.34373 Eigenvalues --- 0.34400 0.34551 0.34770 0.39761 0.40765 Eigenvalues --- 0.41297 0.41358 0.42347 0.43162 0.48523 Eigenvalues --- 0.51132 0.51259 0.51406 0.51501 0.51519 Eigenvalues --- 0.587931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.30157 -1.02098 -0.28059 Cosine: 0.938 > 0.840 Length: 1.033 GDIIS step was calculated using 3 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.03826449 RMS(Int)= 0.05158825 Iteration 2 RMS(Cart)= 0.02856186 RMS(Int)= 0.02218741 Iteration 3 RMS(Cart)= 0.02129171 RMS(Int)= 0.00159220 Iteration 4 RMS(Cart)= 0.00157010 RMS(Int)= 0.00008607 Iteration 5 RMS(Cart)= 0.00000518 RMS(Int)= 0.00008601 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008601 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88204 -0.00031 -0.00409 -0.00462 -0.00856 2.87347 R2 2.89135 -0.00127 -0.00220 -0.00635 -0.00849 2.88286 R3 2.69887 -0.00239 0.00048 -0.00092 -0.00044 2.69843 R4 2.07508 0.00054 0.00089 0.00184 0.00273 2.07781 R5 2.89485 -0.00167 -0.00338 0.00004 -0.00336 2.89149 R6 2.69687 -0.00440 0.00190 0.00179 0.00369 2.70055 R7 2.07753 0.00028 -0.00062 0.00016 -0.00046 2.07707 R8 2.92968 -0.00331 -0.00406 -0.00619 -0.01023 2.91945 R9 2.70015 -0.00216 0.00223 0.00130 0.00354 2.70368 R10 2.08016 -0.00018 -0.00065 0.00002 -0.00063 2.07953 R11 2.92531 0.00309 -0.00029 -0.00173 -0.00216 2.92315 R12 2.69196 -0.00622 -0.00128 -0.00432 -0.00560 2.68637 R13 2.07922 0.00135 -0.00029 0.00189 0.00160 2.08083 R14 2.90238 0.00211 0.00221 -0.00090 0.00125 2.90363 R15 2.73708 -0.00877 -0.00218 -0.00940 -0.01158 2.72550 R16 2.06878 0.00104 0.00023 0.00037 0.00060 2.06937 R17 2.70015 -0.00178 0.00466 0.00264 0.00730 2.70745 R18 2.07299 0.00129 -0.00085 -0.00011 -0.00096 2.07203 R19 1.83072 0.00249 0.00028 0.00249 0.00277 1.83349 R20 1.81992 0.00444 0.00144 0.00369 0.00513 1.82506 R21 1.83650 -0.00016 0.00004 0.00041 0.00045 1.83695 R22 1.83152 0.00070 0.00037 0.00068 0.00105 1.83257 R23 1.83070 0.00047 0.00014 0.00060 0.00075 1.83144 R24 1.83535 0.00297 -0.00080 -0.00220 -0.00300 1.83235 A1 1.93613 -0.00130 -0.00581 -0.00592 -0.01181 1.92432 A2 1.88477 -0.00171 -0.00042 -0.00200 -0.00267 1.88210 A3 1.89409 0.00138 0.00416 0.00561 0.00982 1.90391 A4 1.94466 0.00094 -0.00507 -0.00197 -0.00715 1.93752 A5 1.88441 0.00078 0.00743 0.00815 0.01562 1.90003 A6 1.91936 -0.00006 0.00004 -0.00373 -0.00363 1.91573 A7 1.92476 0.00202 -0.00086 0.00470 0.00363 1.92839 A8 1.95632 -0.00129 -0.00246 -0.00686 -0.00938 1.94694 A9 1.89849 -0.00089 0.00059 -0.00131 -0.00072 1.89778 A10 1.87296 -0.00046 -0.00284 -0.00634 -0.00914 1.86381 A11 1.88807 -0.00026 0.00465 0.00769 0.01234 1.90042 A12 1.92211 0.00094 0.00123 0.00269 0.00393 1.92605 A13 1.94147 0.00148 0.00974 0.00754 0.01720 1.95867 A14 1.84519 -0.00093 -0.00008 -0.00138 -0.00154 1.84365 A15 1.88902 -0.00054 -0.00027 0.00161 0.00147 1.89050 A16 1.97180 0.00059 0.00038 0.00283 0.00305 1.97485 A17 1.88687 -0.00087 -0.00876 -0.01048 -0.01922 1.86766 A18 1.92818 0.00025 -0.00058 0.00028 -0.00037 1.92781 A19 1.92161 -0.00092 0.00123 -0.00175 -0.00088 1.92072 A20 2.00399 -0.00498 0.00182 -0.00123 0.00072 2.00471 A21 1.89401 0.00066 -0.00396 -0.00795 -0.01183 1.88218 A22 1.92333 0.00549 -0.00152 0.00506 0.00352 1.92685 A23 1.88350 -0.00030 0.00721 0.00667 0.01400 1.89751 A24 1.83165 0.00024 -0.00450 -0.00043 -0.00505 1.82660 A25 1.95575 -0.00204 0.00114 0.00354 0.00447 1.96022 A26 1.93916 -0.00213 -0.00857 0.00261 -0.00600 1.93316 A27 1.89041 0.00172 0.00100 -0.00249 -0.00150 1.88891 A28 1.83879 0.00370 0.00412 -0.00450 -0.00025 1.83854 A29 1.90993 0.00043 0.00502 0.00543 0.01045 1.92037 A30 1.92985 -0.00171 -0.00244 -0.00457 -0.00713 1.92272 A31 1.93339 0.00091 0.00462 0.00420 0.00849 1.94188 A32 1.95896 -0.00083 -0.00136 -0.00220 -0.00361 1.95535 A33 1.88527 0.00044 -0.00205 -0.00274 -0.00470 1.88057 A34 1.85087 0.00027 0.00123 0.00071 0.00210 1.85297 A35 1.88084 -0.00013 0.00117 0.00276 0.00400 1.88484 A36 1.95343 -0.00062 -0.00325 -0.00230 -0.00566 1.94777 A37 1.87320 -0.00519 -0.00571 -0.00857 -0.01428 1.85892 A38 1.91918 -0.00534 -0.00686 -0.02118 -0.02804 1.89115 A39 1.84097 0.00034 0.00142 0.00322 0.00464 1.84561 A40 1.88056 0.00002 0.00113 -0.00192 -0.00079 1.87977 A41 1.89384 0.00025 0.00079 0.00014 0.00092 1.89477 A42 1.88198 -0.00188 -0.00280 0.01093 0.00813 1.89011 D1 0.99775 0.00115 0.00815 -0.00299 0.00509 1.00284 D2 3.08333 0.00109 0.00231 -0.01231 -0.01006 3.07327 D3 -1.07018 0.00081 0.00264 -0.01431 -0.01170 -1.08188 D4 3.13344 0.00037 -0.00222 -0.01046 -0.01269 3.12075 D5 -1.06417 0.00031 -0.00806 -0.01978 -0.02784 -1.09201 D6 1.06550 0.00003 -0.00772 -0.02178 -0.02948 1.03603 D7 -1.06971 0.00011 -0.00011 -0.01291 -0.01305 -1.08276 D8 1.01587 0.00005 -0.00595 -0.02223 -0.02820 0.98767 D9 -3.13765 -0.00023 -0.00562 -0.02424 -0.02984 3.11570 D10 -1.00786 -0.00092 -0.00108 -0.00522 -0.00623 -1.01409 D11 3.12878 -0.00191 -0.00707 -0.01221 -0.01926 3.10953 D12 1.06261 -0.00145 -0.00622 -0.01261 -0.01874 1.04386 D13 -3.10834 0.00150 0.00707 0.00266 0.00967 -3.09867 D14 1.02831 0.00051 0.00108 -0.00433 -0.00336 1.02494 D15 -1.03787 0.00097 0.00194 -0.00473 -0.00285 -1.04072 D16 1.06544 0.00049 0.00523 0.00318 0.00842 1.07386 D17 -1.08110 -0.00050 -0.00076 -0.00382 -0.00461 -1.08570 D18 3.13592 -0.00004 0.00010 -0.00421 -0.00410 3.13182 D19 -3.05443 0.00109 -0.00282 0.00629 0.00344 -3.05099 D20 -0.92400 -0.00108 -0.01368 -0.00366 -0.01732 -0.94132 D21 1.16482 0.00046 -0.00759 0.00282 -0.00477 1.16005 D22 -0.98771 0.00011 -0.00707 0.00968 0.00257 -0.98514 D23 1.06406 0.00204 -0.00679 0.00803 0.00117 1.06523 D24 -3.09622 -0.00030 -0.01465 0.00236 -0.01232 -3.10854 D25 -3.12314 0.00077 -0.00164 0.01928 0.01761 -3.10552 D26 -1.07137 0.00269 -0.00135 0.01763 0.01622 -1.05516 D27 1.05154 0.00036 -0.00922 0.01195 0.00272 1.05425 D28 1.08660 0.00004 -0.00407 0.01544 0.01139 1.09799 D29 3.13836 0.00197 -0.00378 0.01379 0.01000 -3.13483 D30 -1.02191 -0.00036 -0.01164 0.00812 -0.00350 -1.02541 D31 0.73616 -0.00061 0.06164 0.05709 0.11871 0.85487 D32 2.85185 0.00081 0.05710 0.05451 0.11162 2.96346 D33 -1.37997 0.00075 0.06169 0.06151 0.12321 -1.25676 D34 0.97900 0.00019 -0.01315 0.00159 -0.01169 0.96731 D35 -1.20359 -0.00259 -0.01330 -0.00282 -0.01626 -1.21985 D36 3.03689 -0.00030 -0.00605 0.00396 -0.00228 3.03461 D37 3.05106 0.00044 -0.00636 0.00698 0.00062 3.05168 D38 0.86846 -0.00235 -0.00652 0.00257 -0.00395 0.86451 D39 -1.17424 -0.00006 0.00074 0.00935 0.01003 -1.16421 D40 -1.09276 0.00052 -0.01321 0.00173 -0.01139 -1.10415 D41 3.00783 -0.00226 -0.01337 -0.00268 -0.01596 2.99187 D42 0.96512 0.00003 -0.00611 0.00410 -0.00198 0.96314 D43 -3.07337 0.00067 -0.00205 -0.00001 -0.00212 -3.07549 D44 1.08267 -0.00088 -0.01422 -0.01009 -0.02429 1.05838 D45 -1.03348 -0.00036 -0.00271 0.00125 -0.00143 -1.03490 D46 -0.95328 0.00095 0.02115 0.01233 0.03346 -0.91982 D47 1.11195 0.00136 0.02491 0.01459 0.03944 1.15139 D48 -3.00946 0.00033 0.01836 0.00825 0.02663 -2.98283 D49 1.27474 -0.00212 0.02323 0.01319 0.03637 1.31112 D50 -2.94321 -0.00172 0.02699 0.01546 0.04235 -2.90086 D51 -0.78143 -0.00275 0.02044 0.00912 0.02954 -0.75189 D52 -3.01765 0.00085 0.02102 0.01896 0.03998 -2.97766 D53 -0.95241 0.00126 0.02477 0.02122 0.04596 -0.90645 D54 1.20936 0.00022 0.01822 0.01488 0.03315 1.24252 D55 1.54981 -0.00088 0.01062 -0.12026 -0.10973 1.44007 D56 -0.63189 -0.00030 0.00896 -0.12111 -0.11201 -0.74390 D57 -2.65547 -0.00269 0.00382 -0.13107 -0.12731 -2.78279 D58 0.97213 -0.00171 -0.00812 -0.01606 -0.02435 0.94778 D59 -1.15766 -0.00139 -0.00987 -0.01624 -0.02622 -1.18388 D60 3.03101 -0.00074 -0.00733 -0.01535 -0.02280 3.00821 D61 -1.13869 -0.00032 -0.00097 -0.01836 -0.01940 -1.15809 D62 3.01470 -0.00000 -0.00273 -0.01855 -0.02127 2.99343 D63 0.92018 0.00065 -0.00018 -0.01765 -0.01784 0.90234 D64 3.06931 -0.00057 -0.00284 -0.01326 -0.01618 3.05313 D65 0.93952 -0.00026 -0.00459 -0.01344 -0.01805 0.92146 D66 -1.15500 0.00039 -0.00205 -0.01255 -0.01463 -1.16963 D67 1.48149 -0.00232 -0.08333 -0.46466 -0.54784 0.93365 D68 -2.68005 -0.00369 -0.08415 -0.46172 -0.54595 3.05719 D69 -0.61821 -0.00194 -0.07712 -0.46020 -0.53738 -1.15560 D70 1.04017 -0.00013 0.01042 0.01229 0.02288 1.06306 D71 -3.12962 0.00068 0.01609 0.01662 0.03257 -3.09706 D72 -1.08310 0.00035 0.01652 0.01913 0.03561 -1.04749 Item Value Threshold Converged? Maximum Force 0.008767 0.002500 NO RMS Force 0.001897 0.001667 NO Maximum Displacement 0.724386 0.010000 NO RMS Displacement 0.077874 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520577 0.000000 3 C 1.525543 2.499122 0.000000 4 C 2.548880 2.978974 1.544904 0.000000 5 C 2.506422 1.530113 2.928210 2.545092 0.000000 6 C 2.968312 2.547034 2.533393 1.546864 1.536535 7 O 2.439441 1.429071 3.772872 4.273008 2.376275 8 O 2.934355 2.446622 3.493308 2.924004 1.442270 9 O 1.427945 2.383549 2.434842 3.808614 3.743742 10 O 3.587014 2.959649 3.022114 2.471496 2.374779 11 O 2.355974 3.715352 1.430727 2.484289 4.235988 12 O 3.130748 3.719121 2.500849 1.421564 3.098996 13 H 1.099529 2.148143 2.149631 2.790536 2.751898 14 H 2.143333 1.099140 2.738771 3.348374 2.153624 15 H 2.143236 2.716072 1.100438 2.142964 3.272234 16 H 3.476279 3.932484 2.154432 1.101127 3.481912 17 H 3.443182 2.142091 3.909774 3.493522 1.095065 18 H 3.914546 3.471340 3.464310 2.151538 2.145707 19 H 2.502258 1.942059 3.944874 4.746987 3.209676 20 H 3.152661 2.562313 4.057644 3.758792 1.972342 21 H 1.933211 3.212900 2.519224 3.974179 4.426096 22 H 4.237115 3.837492 3.356591 2.635873 3.225110 23 H 3.212462 4.441549 1.966991 2.662482 4.801291 24 H 2.991674 3.383286 2.849355 1.956130 2.659891 6 7 8 9 10 6 C 0.000000 7 O 3.763181 0.000000 8 O 2.369310 2.809599 0.000000 9 O 4.271391 2.848592 4.237356 0.000000 10 O 1.432722 4.223289 3.603143 4.604018 0.000000 11 O 3.821962 4.795023 4.506197 2.763991 4.365056 12 O 2.438580 4.744077 2.763119 4.436258 3.692137 13 H 3.330640 2.666407 2.595139 2.075998 4.276144 14 H 2.802307 2.083996 3.384015 2.613357 2.644804 15 H 2.754846 4.059678 4.183842 2.672195 2.676246 16 H 2.167610 5.289952 3.938027 4.580498 2.661962 17 H 2.170875 2.602137 2.090009 4.519597 2.564861 18 H 1.096472 4.515532 2.513420 5.279134 2.100356 19 H 4.462521 0.970240 3.625015 2.391896 4.834489 20 H 3.221451 2.396435 0.965778 4.257523 4.322699 21 H 4.746796 3.743486 4.779027 0.972072 5.144237 22 H 1.959107 5.152953 4.305672 5.236772 0.969755 23 H 4.093473 5.628926 5.131460 3.631873 4.504553 24 H 2.473095 4.184502 1.952359 4.352035 3.869469 11 12 13 14 15 11 O 0.000000 12 O 2.917038 0.000000 13 H 2.604125 2.833709 0.000000 14 H 4.012083 4.386623 3.051645 0.000000 15 H 2.087678 3.395407 3.050706 2.492828 0.000000 16 H 2.777665 2.006352 3.799666 4.096155 2.409322 17 H 5.269715 4.081850 3.746697 2.450891 4.061831 18 H 4.611599 2.545919 4.068689 3.810421 3.770633 19 H 4.775905 5.246595 2.784262 2.385571 4.181570 20 H 5.005270 3.577258 2.706776 3.567645 4.741970 21 H 2.306117 4.474995 2.330465 3.469742 2.857088 22 H 4.536302 3.846948 4.903400 3.511370 2.939710 23 H 0.969158 3.142642 3.507237 4.615635 2.334610 24 H 3.415327 0.969637 2.485392 4.223713 3.791035 16 17 18 19 20 16 H 0.000000 17 H 4.306466 0.000000 18 H 2.543391 2.524271 0.000000 19 H 5.734077 3.518535 5.307762 0.000000 20 H 4.815623 2.376459 3.433992 3.194452 0.000000 21 H 4.630311 5.302422 5.719268 3.285222 4.863634 22 H 2.411553 3.459294 2.343841 5.730949 5.110080 23 H 2.551696 5.804454 4.794701 5.657123 5.737936 24 H 2.799503 3.615771 2.528156 4.756786 2.704744 21 22 23 24 21 H 0.000000 22 H 5.653677 0.000000 23 H 3.157884 4.467081 0.000000 24 H 4.517586 4.221248 3.848584 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988328 0.753489 -0.111513 2 6 0 1.203205 -0.656005 0.416981 3 6 0 -0.350236 1.301179 0.373836 4 6 0 -1.536955 0.411544 -0.058570 5 6 0 0.057470 -1.571815 -0.018714 6 6 0 -1.314560 -1.040949 0.424744 7 8 0 2.407870 -1.230313 -0.094095 8 8 0 -0.012142 -1.654702 -1.456916 9 8 0 2.070346 1.563191 0.349625 10 8 0 -1.338361 -1.141501 1.853734 11 8 0 -0.430307 2.634263 -0.139445 12 8 0 -1.823158 0.432165 -1.450873 13 1 0 0.984751 0.728648 -1.210756 14 1 0 1.232447 -0.620632 1.515162 15 1 0 -0.340724 1.312668 1.474173 16 1 0 -2.446840 0.807412 0.418795 17 1 0 0.231370 -2.564937 0.408643 18 1 0 -2.085972 -1.668656 -0.036948 19 1 0 3.106339 -0.570313 0.039715 20 1 0 0.857274 -1.912541 -1.789124 21 1 0 1.860594 2.469430 0.067384 22 1 0 -2.212479 -0.849361 2.155390 23 1 0 -1.241691 3.045423 0.195024 24 1 0 -1.222571 -0.186614 -1.894275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0091156 0.9913635 0.7089673 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 851.2831292920 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.144757098 A.U. after 14 cycles Convg = 0.4709D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007937015 RMS 0.001705977 Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.30D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00266 0.00476 0.00580 0.00952 0.01095 Eigenvalues --- 0.01199 0.01316 0.01335 0.01495 0.02212 Eigenvalues --- 0.02544 0.04362 0.04605 0.04710 0.04817 Eigenvalues --- 0.05021 0.05375 0.05714 0.05755 0.05862 Eigenvalues --- 0.06239 0.06893 0.06989 0.07155 0.07329 Eigenvalues --- 0.07644 0.08252 0.10176 0.11083 0.12431 Eigenvalues --- 0.15066 0.15621 0.15969 0.16172 0.16436 Eigenvalues --- 0.16583 0.16768 0.17279 0.17853 0.18150 Eigenvalues --- 0.21101 0.24109 0.25946 0.26422 0.27035 Eigenvalues --- 0.27793 0.30074 0.33627 0.34355 0.34373 Eigenvalues --- 0.34406 0.34551 0.34863 0.39866 0.40929 Eigenvalues --- 0.41323 0.41358 0.42392 0.43185 0.48886 Eigenvalues --- 0.51156 0.51283 0.51481 0.51516 0.51570 Eigenvalues --- 0.576071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.309 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.59283 -0.42170 -0.47346 0.30234 Cosine: 0.909 > 0.710 Length: 1.108 GDIIS step was calculated using 4 of the last 13 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.06752679 RMS(Int)= 0.04572866 Iteration 2 RMS(Cart)= 0.03030382 RMS(Int)= 0.01637620 Iteration 3 RMS(Cart)= 0.01634927 RMS(Int)= 0.00095868 Iteration 4 RMS(Cart)= 0.00089976 RMS(Int)= 0.00024152 Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.00024151 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87347 0.00158 -0.00391 0.00759 0.00355 2.87702 R2 2.88286 -0.00008 -0.00510 -0.00736 -0.01238 2.87048 R3 2.69843 -0.00197 -0.00125 -0.00190 -0.00314 2.69528 R4 2.07781 -0.00055 0.00223 -0.00084 0.00139 2.07920 R5 2.89149 -0.00082 -0.00045 0.00471 0.00402 2.89551 R6 2.70055 -0.00270 -0.00177 0.00095 -0.00082 2.69973 R7 2.07707 -0.00001 0.00016 -0.00017 -0.00001 2.07707 R8 2.91945 -0.00031 -0.00812 -0.00449 -0.01238 2.90707 R9 2.70368 -0.00293 0.00033 -0.00335 -0.00302 2.70067 R10 2.07953 0.00027 -0.00084 0.00195 0.00112 2.08064 R11 2.92315 0.00282 -0.00255 0.00001 -0.00241 2.92074 R12 2.68637 -0.00567 -0.00773 -0.00988 -0.01761 2.66876 R13 2.08083 0.00031 0.00403 0.00036 0.00439 2.08522 R14 2.90363 -0.00012 0.00207 -0.00206 -0.00007 2.90356 R15 2.72550 -0.00622 -0.01190 -0.01467 -0.02658 2.69892 R16 2.06937 0.00160 0.00078 0.00458 0.00537 2.07474 R17 2.70745 -0.00366 0.00180 -0.00492 -0.00311 2.70434 R18 2.07203 0.00150 0.00148 0.00372 0.00520 2.07724 R19 1.83349 0.00143 0.00296 0.00204 0.00499 1.83848 R20 1.82506 0.00578 0.00413 0.01259 0.01672 1.84178 R21 1.83695 -0.00046 0.00053 -0.00065 -0.00011 1.83684 R22 1.83257 -0.00007 0.00127 -0.00031 0.00096 1.83353 R23 1.83144 0.00011 0.00080 0.00053 0.00133 1.83277 R24 1.83235 0.00496 -0.00217 0.00604 0.00388 1.83623 A1 1.92432 -0.00028 -0.00337 0.00799 0.00406 1.92838 A2 1.88210 -0.00168 -0.00374 -0.01208 -0.01555 1.86655 A3 1.90391 0.00065 0.00549 0.00320 0.00877 1.91268 A4 1.93752 0.00142 -0.00182 0.00624 0.00478 1.94229 A5 1.90003 -0.00037 0.00789 -0.00775 -0.00001 1.90003 A6 1.91573 0.00026 -0.00448 0.00248 -0.00204 1.91369 A7 1.92839 0.00138 0.00380 0.02567 0.02854 1.95693 A8 1.94694 -0.00055 -0.00741 -0.01951 -0.02644 1.92051 A9 1.89778 -0.00080 -0.00243 -0.00045 -0.00289 1.89489 A10 1.86381 -0.00113 0.00241 -0.01562 -0.01241 1.85140 A11 1.90042 0.00011 0.00283 0.00134 0.00406 1.90448 A12 1.92605 0.00103 0.00106 0.00910 0.00982 1.93587 A13 1.95867 -0.00075 0.00746 -0.02063 -0.01382 1.94484 A14 1.84365 -0.00022 -0.00138 -0.00320 -0.00440 1.83925 A15 1.89050 -0.00036 0.00287 -0.00147 0.00165 1.89215 A16 1.97485 0.00114 0.00351 0.00580 0.00945 1.98430 A17 1.86766 0.00030 -0.01197 0.01637 0.00452 1.87217 A18 1.92781 -0.00018 -0.00013 0.00253 0.00225 1.93007 A19 1.92072 0.00060 -0.00186 -0.00657 -0.00853 1.91219 A20 2.00471 -0.00342 -0.01619 -0.01513 -0.03136 1.97335 A21 1.88218 0.00035 -0.00425 0.00432 0.00026 1.88244 A22 1.92685 0.00254 0.00375 0.00980 0.01350 1.94036 A23 1.89751 -0.00112 0.01066 -0.00890 0.00162 1.89913 A24 1.82660 0.00104 0.00976 0.01745 0.02676 1.85336 A25 1.96022 -0.00073 -0.00262 0.01062 0.00679 1.96701 A26 1.93316 -0.00248 -0.00412 -0.00331 -0.00744 1.92572 A27 1.88891 0.00173 -0.00204 -0.00117 -0.00286 1.88605 A28 1.83854 0.00299 0.00480 0.02419 0.02935 1.86788 A29 1.92037 -0.00055 0.00693 -0.01944 -0.01204 1.90833 A30 1.92272 -0.00104 -0.00279 -0.01123 -0.01431 1.90840 A31 1.94188 0.00007 0.00191 0.01349 0.01496 1.95683 A32 1.95535 0.00019 -0.00238 -0.00118 -0.00363 1.95172 A33 1.88057 0.00052 -0.00333 0.00437 0.00111 1.88168 A34 1.85297 0.00005 0.00928 -0.00938 -0.00011 1.85286 A35 1.88484 -0.00052 0.00167 -0.00256 -0.00062 1.88422 A36 1.94777 -0.00035 -0.00677 -0.00474 -0.01166 1.93611 A37 1.85892 -0.00206 -0.01250 -0.00215 -0.01465 1.84427 A38 1.89115 -0.00794 -0.02327 -0.05748 -0.08075 1.81040 A39 1.84561 -0.00034 0.00489 -0.00260 0.00229 1.84790 A40 1.87977 -0.00044 0.00199 -0.00558 -0.00359 1.87619 A41 1.89477 0.00011 0.00055 0.00146 0.00201 1.89678 A42 1.89011 -0.00666 0.00387 -0.03163 -0.02776 1.86235 D1 1.00284 0.00054 -0.00339 -0.03840 -0.04224 0.96060 D2 3.07327 -0.00033 -0.00247 -0.05368 -0.05657 3.01670 D3 -1.08188 0.00007 -0.00763 -0.05517 -0.06297 -1.14485 D4 3.12075 0.00105 -0.01001 -0.03355 -0.04372 3.07703 D5 -1.09201 0.00019 -0.00909 -0.04882 -0.05805 -1.15006 D6 1.03603 0.00058 -0.01425 -0.05032 -0.06444 0.97158 D7 -1.08276 0.00076 -0.01433 -0.03573 -0.05025 -1.13301 D8 0.98767 -0.00011 -0.01341 -0.05101 -0.06457 0.92309 D9 3.11570 0.00029 -0.01857 -0.05250 -0.07097 3.04473 D10 -1.01409 0.00015 0.00243 -0.02420 -0.02169 -1.03578 D11 3.10953 -0.00065 -0.00552 -0.01665 -0.02211 3.08742 D12 1.04386 -0.00015 -0.00608 -0.01718 -0.02323 1.02063 D13 -3.09867 0.00152 0.01028 -0.01831 -0.00798 -3.10665 D14 1.02494 0.00071 0.00232 -0.01076 -0.00839 1.01655 D15 -1.04072 0.00121 0.00176 -0.01129 -0.00952 -1.05023 D16 1.07386 0.00055 0.01188 -0.02026 -0.00845 1.06542 D17 -1.08570 -0.00026 0.00392 -0.01271 -0.00886 -1.09457 D18 3.13182 0.00024 0.00336 -0.01324 -0.00999 3.12183 D19 -3.05099 0.00056 0.00508 0.00930 0.01456 -3.03644 D20 -0.94132 0.00001 -0.00257 0.01517 0.01248 -0.92884 D21 1.16005 0.00062 0.00313 0.01113 0.01420 1.17425 D22 -0.98514 0.00038 0.00210 0.08873 0.09076 -0.89437 D23 1.06523 0.00204 0.00363 0.12375 0.12726 1.19249 D24 -3.10854 0.00035 -0.00373 0.10716 0.10352 -3.00502 D25 -3.10552 0.00095 0.00707 0.10724 0.11435 -2.99117 D26 -1.05516 0.00261 0.00860 0.14226 0.15084 -0.90432 D27 1.05425 0.00092 0.00124 0.12566 0.12710 1.18136 D28 1.09799 0.00030 0.00315 0.10448 0.10752 1.20552 D29 -3.13483 0.00196 0.00468 0.13950 0.14401 -2.99081 D30 -1.02541 0.00027 -0.00269 0.12291 0.12028 -0.90514 D31 0.85487 -0.00094 0.03582 0.00668 0.04265 0.89753 D32 2.96346 -0.00030 0.03788 0.01669 0.05441 3.01787 D33 -1.25676 -0.00027 0.04315 0.01411 0.05727 -1.19949 D34 0.96731 0.00021 -0.00219 0.05383 0.05166 1.01897 D35 -1.21985 -0.00105 0.00622 0.05778 0.06404 -1.15581 D36 3.03461 -0.00058 0.00708 0.04196 0.04898 3.08358 D37 3.05168 0.00020 0.00374 0.03890 0.04263 3.09431 D38 0.86451 -0.00107 0.01215 0.04286 0.05502 0.91953 D39 -1.16421 -0.00060 0.01301 0.02703 0.03995 -1.12426 D40 -1.10415 0.00090 -0.00250 0.05707 0.05470 -1.04946 D41 2.99187 -0.00037 0.00591 0.06103 0.06708 3.05895 D42 0.96314 0.00010 0.00677 0.04520 0.05202 1.01516 D43 -3.07549 -0.00016 -0.00106 -0.02771 -0.02907 -3.10456 D44 1.05838 0.00023 -0.01151 -0.00328 -0.01452 1.04386 D45 -1.03490 -0.00080 0.00149 -0.02997 -0.02845 -1.06336 D46 -0.91982 -0.00007 0.00447 -0.02178 -0.01690 -0.93672 D47 1.15139 0.00017 0.01587 -0.02536 -0.00934 1.14205 D48 -2.98283 0.00021 0.00331 -0.02906 -0.02552 -3.00834 D49 1.31112 -0.00216 -0.01501 -0.03911 -0.05401 1.25710 D50 -2.90086 -0.00192 -0.00362 -0.04269 -0.04645 -2.94731 D51 -0.75189 -0.00189 -0.01617 -0.04640 -0.06263 -0.81451 D52 -2.97766 -0.00018 0.00440 -0.01795 -0.01327 -2.99094 D53 -0.90645 0.00006 0.01579 -0.02153 -0.00571 -0.91216 D54 1.24252 0.00010 0.00324 -0.02524 -0.02189 1.22063 D55 1.44007 -0.00006 -0.02262 0.04684 0.02407 1.46414 D56 -0.74390 -0.00031 -0.01102 0.05941 0.04866 -0.69524 D57 -2.78279 -0.00080 -0.03085 0.05553 0.02457 -2.75822 D58 0.94778 -0.00124 -0.00419 -0.05644 -0.06051 0.88728 D59 -1.18388 -0.00154 -0.00811 -0.05689 -0.06485 -1.24874 D60 3.00821 -0.00089 -0.00603 -0.04492 -0.05082 2.95740 D61 -1.15809 0.00028 -0.00075 -0.07385 -0.07467 -1.23276 D62 2.99343 -0.00003 -0.00467 -0.07430 -0.07902 2.91441 D63 0.90234 0.00063 -0.00259 -0.06234 -0.06498 0.83736 D64 3.05313 0.00010 -0.00352 -0.06431 -0.06797 2.98516 D65 0.92146 -0.00021 -0.00744 -0.06476 -0.07232 0.84914 D66 -1.16963 0.00045 -0.00536 -0.05280 -0.05828 -1.22791 D67 0.93365 -0.00107 -0.27590 -0.22908 -0.50440 0.42926 D68 3.05719 -0.00149 -0.27834 -0.20324 -0.48205 2.57514 D69 -1.15560 -0.00097 -0.26886 -0.21825 -0.48723 -1.64282 D70 1.06306 0.00043 0.00321 0.02423 0.02774 1.09079 D71 -3.09706 0.00067 0.01019 0.03399 0.04392 -3.05313 D72 -1.04749 -0.00011 0.01422 0.02280 0.03697 -1.01051 Item Value Threshold Converged? Maximum Force 0.007937 0.002500 NO RMS Force 0.001706 0.001667 NO Maximum Displacement 0.338229 0.010000 NO RMS Displacement 0.076778 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522454 0.000000 3 C 1.518993 2.498813 0.000000 4 C 2.526164 2.972340 1.538355 0.000000 5 C 2.534304 1.532239 2.940712 2.556950 0.000000 6 C 2.962725 2.554555 2.519424 1.545591 1.536496 7 O 2.418538 1.428638 3.753108 4.227375 2.366687 8 O 3.026121 2.430745 3.597629 3.008688 1.428206 9 O 1.426281 2.370218 2.431986 3.791390 3.750688 10 O 3.595771 3.006473 2.997828 2.466062 2.373357 11 O 2.345497 3.710340 1.429132 2.485108 4.265013 12 O 3.034947 3.640092 2.462366 1.412245 3.089120 13 H 1.100263 2.156769 2.144442 2.762074 2.816858 14 H 2.142834 1.099136 2.768571 3.402788 2.158480 15 H 2.139183 2.706584 1.101029 2.141107 3.241945 16 H 3.461334 3.944086 2.150610 1.103450 3.493862 17 H 3.460995 2.143906 3.892030 3.494894 1.097904 18 H 3.911416 3.475990 3.456694 2.153268 2.147224 19 H 2.479890 1.933462 3.926871 4.705483 3.202919 20 H 2.863971 2.300366 3.812283 3.581291 1.910588 21 H 1.933290 3.203965 2.515250 3.959095 4.445892 22 H 4.254246 3.889284 3.349897 2.639481 3.221694 23 H 3.204596 4.440722 1.967432 2.662015 4.820297 24 H 2.878952 3.253772 2.802231 1.930672 2.608305 6 7 8 9 10 6 C 0.000000 7 O 3.754484 0.000000 8 O 2.384404 2.698453 0.000000 9 O 4.258655 2.839103 4.307571 0.000000 10 O 1.431074 4.289874 3.598360 4.603752 0.000000 11 O 3.815584 4.763202 4.662105 2.752001 4.329972 12 O 2.441339 4.589127 2.847521 4.346879 3.691709 13 H 3.338714 2.620186 2.750399 2.073662 4.294135 14 H 2.865711 2.090533 3.365579 2.565020 2.760520 15 H 2.716298 4.057120 4.231044 2.676266 2.621474 16 H 2.169416 5.267102 4.011336 4.574489 2.660647 17 H 2.164142 2.651624 2.069766 4.505519 2.522650 18 H 1.099226 4.494417 2.511297 5.270199 2.092893 19 H 4.453791 0.972883 3.558491 2.378547 4.892547 20 H 3.138710 2.088872 0.974626 3.950218 4.249397 21 H 4.735193 3.730044 4.892882 0.972012 5.128790 22 H 1.955592 5.215729 4.302963 5.254440 0.970263 23 H 4.078912 5.603467 5.273912 3.631596 4.456953 24 H 2.438240 3.972297 2.014258 4.245213 3.830090 11 12 13 14 15 11 O 0.000000 12 O 2.906253 0.000000 13 H 2.597487 2.715997 0.000000 14 H 4.018708 4.369522 3.055109 0.000000 15 H 2.088336 3.371300 3.047908 2.517659 0.000000 16 H 2.763292 2.020158 3.767018 4.182753 2.428804 17 H 5.270295 4.095062 3.824100 2.411183 3.979150 18 H 4.616817 2.580587 4.079622 3.870395 3.738633 19 H 4.741625 5.093918 2.734798 2.361338 4.184531 20 H 4.768247 3.381252 2.450273 3.335225 4.483894 21 H 2.292232 4.401067 2.334904 3.428459 2.857848 22 H 4.513383 3.861745 4.917907 3.645275 2.922739 23 H 0.969863 3.150814 3.494716 4.641285 2.347251 24 H 3.422510 0.971689 2.373311 4.143762 3.734617 16 17 18 19 20 16 H 0.000000 17 H 4.301711 0.000000 18 H 2.538380 2.539939 0.000000 19 H 5.715169 3.545905 5.290083 0.000000 20 H 4.655956 2.490762 3.441450 2.882557 0.000000 21 H 4.616822 5.298515 5.715068 3.266928 4.574880 22 H 2.419494 3.413731 2.318599 5.792745 5.031744 23 H 2.532478 5.790050 4.788224 5.633485 5.511062 24 H 2.795576 3.601855 2.535109 4.556088 2.501318 21 22 23 24 21 H 0.000000 22 H 5.654374 0.000000 23 H 3.154297 4.430307 0.000000 24 H 4.444964 4.196669 3.869365 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072162 0.620333 -0.091085 2 6 0 0.155080 1.336842 0.455137 3 6 0 -1.074909 -0.835384 0.342758 4 6 0 0.180783 -1.572310 -0.153947 5 6 0 1.457548 0.632614 0.060935 6 6 0 1.443836 -0.867878 0.391325 7 8 0 0.236484 2.654238 -0.091532 8 8 0 1.678838 0.749098 -1.345208 9 8 0 -2.214571 1.311997 0.409694 10 8 0 1.532553 -0.962759 1.816491 11 8 0 -2.296773 -1.378854 -0.161333 12 8 0 0.231229 -1.693572 -1.560072 13 1 0 -1.065882 0.663871 -1.190468 14 1 0 0.081649 1.370698 1.551294 15 1 0 -1.060552 -0.870348 1.443138 16 1 0 0.148160 -2.601510 0.242644 17 1 0 2.282655 1.116124 0.600204 18 1 0 2.319189 -1.328488 -0.088147 19 1 0 -0.635846 3.056742 0.061874 20 1 0 1.182660 1.550906 -1.591798 21 1 0 -2.985046 0.787617 0.133645 22 1 0 1.607077 -1.903467 2.042158 23 1 0 -2.363847 -2.304872 0.119072 24 1 0 0.606653 -0.863764 -1.898680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0107542 0.9998377 0.7098353 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.2516035923 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.144881886 A.U. after 14 cycles Convg = 0.4557D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006524080 RMS 0.001364754 Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.39D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00452 0.00553 0.00819 0.00914 0.01060 Eigenvalues --- 0.01185 0.01316 0.01335 0.01501 0.02221 Eigenvalues --- 0.02513 0.04370 0.04591 0.04731 0.04843 Eigenvalues --- 0.05025 0.05406 0.05701 0.05783 0.05802 Eigenvalues --- 0.06119 0.06953 0.07034 0.07248 0.07326 Eigenvalues --- 0.07615 0.08213 0.10066 0.11298 0.12549 Eigenvalues --- 0.15583 0.15724 0.15991 0.16200 0.16400 Eigenvalues --- 0.16553 0.17152 0.17327 0.17766 0.18165 Eigenvalues --- 0.20728 0.24044 0.25965 0.26496 0.26979 Eigenvalues --- 0.27826 0.30212 0.33640 0.34334 0.34374 Eigenvalues --- 0.34398 0.34551 0.34846 0.40352 0.41268 Eigenvalues --- 0.41323 0.41359 0.42224 0.43183 0.49034 Eigenvalues --- 0.51163 0.51274 0.51468 0.51493 0.51530 Eigenvalues --- 0.561751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.829 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03182363 RMS(Int)= 0.00777052 Iteration 2 RMS(Cart)= 0.00782354 RMS(Int)= 0.00022249 Iteration 3 RMS(Cart)= 0.00021425 RMS(Int)= 0.00002807 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002806 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87702 0.00161 0.00000 0.00634 0.00635 2.88338 R2 2.87048 0.00199 0.00000 0.00509 0.00512 2.87560 R3 2.69528 -0.00099 0.00000 -0.00206 -0.00206 2.69322 R4 2.07920 -0.00023 0.00000 -0.00091 -0.00091 2.07829 R5 2.89551 0.00089 0.00000 0.00100 0.00099 2.89650 R6 2.69973 0.00037 0.00000 -0.00377 -0.00377 2.69597 R7 2.07707 -0.00070 0.00000 -0.00040 -0.00040 2.07667 R8 2.90707 0.00269 0.00000 0.00652 0.00653 2.91360 R9 2.70067 -0.00180 0.00000 -0.00454 -0.00454 2.69613 R10 2.08064 -0.00004 0.00000 0.00024 0.00024 2.08088 R11 2.92074 0.00119 0.00000 0.00256 0.00254 2.92328 R12 2.66876 0.00251 0.00000 0.00315 0.00315 2.67191 R13 2.08522 -0.00089 0.00000 -0.00010 -0.00010 2.08512 R14 2.90356 0.00089 0.00000 0.00146 0.00143 2.90498 R15 2.69892 0.00652 0.00000 0.00782 0.00782 2.70674 R16 2.07474 0.00020 0.00000 0.00049 0.00049 2.07522 R17 2.70434 -0.00149 0.00000 -0.00580 -0.00580 2.69854 R18 2.07724 0.00016 0.00000 0.00195 0.00195 2.07919 R19 1.83848 -0.00048 0.00000 -0.00024 -0.00024 1.83824 R20 1.84178 0.00173 0.00000 0.00122 0.00122 1.84299 R21 1.83684 -0.00018 0.00000 -0.00047 -0.00047 1.83637 R22 1.83353 -0.00049 0.00000 -0.00049 -0.00049 1.83305 R23 1.83277 -0.00053 0.00000 -0.00051 -0.00051 1.83226 R24 1.83623 0.00429 0.00000 0.00631 0.00631 1.84254 A1 1.92838 0.00111 0.00000 0.01046 0.01045 1.93882 A2 1.86655 -0.00109 0.00000 -0.00678 -0.00687 1.85968 A3 1.91268 -0.00039 0.00000 -0.00494 -0.00490 1.90778 A4 1.94229 0.00102 0.00000 0.00971 0.00973 1.95203 A5 1.90003 -0.00084 0.00000 -0.01089 -0.01086 1.88916 A6 1.91369 0.00019 0.00000 0.00246 0.00247 1.91615 A7 1.95693 -0.00051 0.00000 -0.00282 -0.00283 1.95410 A8 1.92051 0.00045 0.00000 -0.00176 -0.00175 1.91876 A9 1.89489 -0.00032 0.00000 0.00131 0.00130 1.89619 A10 1.85140 -0.00023 0.00000 0.00592 0.00593 1.85733 A11 1.90448 0.00069 0.00000 -0.00279 -0.00280 1.90167 A12 1.93587 -0.00008 0.00000 0.00014 0.00015 1.93601 A13 1.94484 -0.00151 0.00000 -0.01115 -0.01116 1.93368 A14 1.83925 0.00053 0.00000 -0.00063 -0.00063 1.83862 A15 1.89215 0.00001 0.00000 -0.00022 -0.00019 1.89197 A16 1.98430 0.00060 0.00000 0.00056 0.00050 1.98480 A17 1.87217 0.00079 0.00000 0.01237 0.01238 1.88455 A18 1.93007 -0.00047 0.00000 -0.00146 -0.00149 1.92858 A19 1.91219 0.00072 0.00000 0.00222 0.00222 1.91441 A20 1.97335 0.00191 0.00000 -0.00344 -0.00345 1.96990 A21 1.88244 -0.00045 0.00000 0.00190 0.00191 1.88435 A22 1.94036 -0.00201 0.00000 0.00279 0.00278 1.94314 A23 1.89913 0.00003 0.00000 -0.00843 -0.00841 1.89071 A24 1.85336 -0.00025 0.00000 0.00462 0.00463 1.85799 A25 1.96701 0.00036 0.00000 -0.00808 -0.00817 1.95884 A26 1.92572 -0.00274 0.00000 -0.00614 -0.00608 1.91964 A27 1.88605 0.00152 0.00000 0.01108 0.01102 1.89707 A28 1.86788 0.00235 0.00000 0.01282 0.01285 1.88073 A29 1.90833 -0.00213 0.00000 -0.01594 -0.01589 1.89244 A30 1.90840 0.00061 0.00000 0.00629 0.00632 1.91473 A31 1.95683 -0.00043 0.00000 -0.00332 -0.00341 1.95342 A32 1.95172 0.00113 0.00000 0.00295 0.00298 1.95470 A33 1.88168 -0.00048 0.00000 0.00265 0.00265 1.88433 A34 1.85286 -0.00026 0.00000 0.00177 0.00179 1.85465 A35 1.88422 -0.00025 0.00000 -0.00555 -0.00551 1.87870 A36 1.93611 0.00027 0.00000 0.00112 0.00110 1.93721 A37 1.84427 0.00131 0.00000 0.00088 0.00088 1.84515 A38 1.81040 0.00637 0.00000 0.02925 0.02925 1.83965 A39 1.84790 -0.00033 0.00000 -0.00203 -0.00203 1.84586 A40 1.87619 0.00087 0.00000 0.00305 0.00305 1.87923 A41 1.89678 0.00020 0.00000 0.00139 0.00139 1.89816 A42 1.86235 -0.00018 0.00000 0.00064 0.00064 1.86298 D1 0.96060 0.00015 0.00000 0.00112 0.00111 0.96171 D2 3.01670 -0.00016 0.00000 0.00560 0.00560 3.02230 D3 -1.14485 -0.00018 0.00000 0.00552 0.00552 -1.13932 D4 3.07703 0.00136 0.00000 0.01482 0.01478 3.09181 D5 -1.15006 0.00105 0.00000 0.01929 0.01927 -1.13078 D6 0.97158 0.00103 0.00000 0.01921 0.01920 0.99078 D7 -1.13301 0.00075 0.00000 0.01119 0.01118 -1.12182 D8 0.92309 0.00044 0.00000 0.01566 0.01567 0.93877 D9 3.04473 0.00042 0.00000 0.01558 0.01560 3.06033 D10 -1.03578 0.00068 0.00000 0.00994 0.00995 -1.02583 D11 3.08742 0.00050 0.00000 0.01628 0.01629 3.10371 D12 1.02063 0.00076 0.00000 0.01842 0.01844 1.03908 D13 -3.10665 0.00067 0.00000 0.00542 0.00538 -3.10128 D14 1.01655 0.00049 0.00000 0.01176 0.01171 1.02827 D15 -1.05023 0.00076 0.00000 0.01390 0.01387 -1.03637 D16 1.06542 0.00034 0.00000 0.00339 0.00338 1.06880 D17 -1.09457 0.00016 0.00000 0.00973 0.00972 -1.08484 D18 3.12183 0.00043 0.00000 0.01187 0.01187 3.13371 D19 -3.03644 -0.00040 0.00000 0.00309 0.00311 -3.03333 D20 -0.92884 0.00087 0.00000 0.01728 0.01725 -0.91160 D21 1.17425 0.00060 0.00000 0.01154 0.01155 1.18580 D22 -0.89437 -0.00021 0.00000 -0.00873 -0.00874 -0.90311 D23 1.19249 0.00112 0.00000 -0.00203 -0.00202 1.19047 D24 -3.00502 0.00119 0.00000 0.00879 0.00884 -2.99618 D25 -2.99117 -0.00033 0.00000 -0.00874 -0.00877 -2.99995 D26 -0.90432 0.00100 0.00000 -0.00205 -0.00205 -0.90637 D27 1.18136 0.00107 0.00000 0.00878 0.00881 1.19017 D28 1.20552 -0.00047 0.00000 -0.01076 -0.01079 1.19472 D29 -2.99081 0.00086 0.00000 -0.00407 -0.00407 -2.99488 D30 -0.90514 0.00093 0.00000 0.00675 0.00679 -0.89834 D31 0.89753 -0.00078 0.00000 -0.05212 -0.05213 0.84540 D32 3.01787 -0.00127 0.00000 -0.05293 -0.05293 2.96494 D33 -1.19949 -0.00062 0.00000 -0.05270 -0.05270 -1.25219 D34 1.01897 -0.00040 0.00000 -0.00157 -0.00162 1.01736 D35 -1.15581 0.00029 0.00000 -0.00442 -0.00444 -1.16025 D36 3.08358 -0.00022 0.00000 -0.00934 -0.00936 3.07422 D37 3.09431 -0.00039 0.00000 -0.01000 -0.01003 3.08428 D38 0.91953 0.00030 0.00000 -0.01284 -0.01285 0.90668 D39 -1.12426 -0.00021 0.00000 -0.01777 -0.01777 -1.14203 D40 -1.04946 -0.00004 0.00000 -0.00260 -0.00259 -1.05205 D41 3.05895 0.00065 0.00000 -0.00544 -0.00541 3.05353 D42 1.01516 0.00014 0.00000 -0.01036 -0.01034 1.00482 D43 -3.10456 -0.00053 0.00000 -0.00738 -0.00740 -3.11195 D44 1.04386 0.00063 0.00000 0.00662 0.00663 1.05049 D45 -1.06336 -0.00046 0.00000 -0.00872 -0.00871 -1.07207 D46 -0.93672 -0.00083 0.00000 -0.02139 -0.02137 -0.95810 D47 1.14205 -0.00068 0.00000 -0.01937 -0.01937 1.12268 D48 -3.00834 0.00004 0.00000 -0.01432 -0.01429 -3.02263 D49 1.25710 0.00072 0.00000 -0.02220 -0.02219 1.23491 D50 -2.94731 0.00087 0.00000 -0.02018 -0.02019 -2.96749 D51 -0.81451 0.00160 0.00000 -0.01513 -0.01511 -0.82963 D52 -2.99094 -0.00072 0.00000 -0.02007 -0.02006 -3.01100 D53 -0.91216 -0.00057 0.00000 -0.01805 -0.01806 -0.93022 D54 1.22063 0.00015 0.00000 -0.01299 -0.01298 1.20765 D55 1.46414 0.00143 0.00000 0.06665 0.06664 1.53078 D56 -0.69524 0.00059 0.00000 0.06415 0.06416 -0.63108 D57 -2.75822 0.00178 0.00000 0.07001 0.07000 -2.68822 D58 0.88728 0.00076 0.00000 0.02139 0.02136 0.90863 D59 -1.24874 -0.00020 0.00000 0.01857 0.01853 -1.23021 D60 2.95740 -0.00025 0.00000 0.01915 0.01912 2.97651 D61 -1.23276 0.00237 0.00000 0.02532 0.02532 -1.20744 D62 2.91441 0.00140 0.00000 0.02249 0.02249 2.93690 D63 0.83736 0.00136 0.00000 0.02308 0.02307 0.86044 D64 2.98516 0.00146 0.00000 0.01918 0.01924 3.00439 D65 0.84914 0.00049 0.00000 0.01635 0.01641 0.86555 D66 -1.22791 0.00045 0.00000 0.01694 0.01699 -1.21092 D67 0.42926 0.00341 0.00000 0.25295 0.25298 0.68224 D68 2.57514 0.00369 0.00000 0.24754 0.24746 2.82259 D69 -1.64282 0.00282 0.00000 0.23921 0.23926 -1.40356 D70 1.09079 0.00035 0.00000 0.00339 0.00343 1.09422 D71 -3.05313 0.00032 0.00000 0.00224 0.00220 -3.05093 D72 -1.01051 0.00000 0.00000 -0.00276 -0.00275 -1.01326 Item Value Threshold Converged? Maximum Force 0.006524 0.002500 NO RMS Force 0.001365 0.001667 YES Maximum Displacement 0.344346 0.010000 NO RMS Displacement 0.037400 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525817 0.000000 3 C 1.521699 2.512840 0.000000 4 C 2.521591 2.971631 1.541812 0.000000 5 C 2.535108 1.532760 2.954871 2.555753 0.000000 6 C 2.956908 2.548645 2.525318 1.546936 1.537251 7 O 2.418250 1.426643 3.761394 4.226117 2.370809 8 O 3.020558 2.429367 3.604299 3.006619 1.432343 9 O 1.425192 2.366067 2.441420 3.793983 3.747213 10 O 3.575580 2.988114 2.993539 2.467181 2.373164 11 O 2.345249 3.718628 1.426731 2.486475 4.269031 12 O 3.027547 3.632708 2.463859 1.413912 3.078113 13 H 1.099784 2.155764 2.138407 2.746556 2.807501 14 H 2.146579 1.098924 2.782473 3.399955 2.156712 15 H 2.141501 2.730950 1.101156 2.153535 3.273245 16 H 3.460145 3.944528 2.155027 1.103399 3.490451 17 H 3.467907 2.152742 3.906940 3.488312 1.098162 18 H 3.911424 3.471737 3.465179 2.157189 2.144507 19 H 2.457291 1.932238 3.915344 4.685909 3.202796 20 H 3.056890 2.400867 4.005256 3.728075 1.935170 21 H 1.930760 3.200642 2.517520 3.962657 4.443808 22 H 4.235961 3.873199 3.343663 2.644590 3.222420 23 H 3.205368 4.452655 1.966039 2.666551 4.828634 24 H 2.911677 3.262300 2.836531 1.934951 2.585971 6 7 8 9 10 6 C 0.000000 7 O 3.753879 0.000000 8 O 2.399560 2.701177 0.000000 9 O 4.253309 2.819975 4.293015 0.000000 10 O 1.428005 4.275140 3.610814 4.583812 0.000000 11 O 3.818318 4.762314 4.650889 2.768775 4.329717 12 O 2.446137 4.580330 2.829828 4.343556 3.696311 13 H 3.327051 2.622246 2.731345 2.074108 4.271363 14 H 2.850727 2.088735 3.364726 2.569832 2.729880 15 H 2.734829 4.073258 4.253678 2.681714 2.631354 16 H 2.164276 5.266372 4.007208 4.585383 2.662996 17 H 2.153239 2.670551 2.078058 4.510333 2.516201 18 H 1.100261 4.498019 2.533697 5.269130 2.091787 19 H 4.444791 0.972756 3.540670 2.339772 4.878871 20 H 3.210640 2.137236 0.975270 4.117238 4.292693 21 H 4.731172 3.714452 4.880897 0.971766 5.108249 22 H 1.954764 5.202657 4.319059 5.237089 0.970006 23 H 4.086523 5.605965 5.266095 3.650441 4.467589 24 H 2.423231 3.983473 1.979983 4.281000 3.815705 11 12 13 14 15 11 O 0.000000 12 O 2.899817 0.000000 13 H 2.583592 2.694697 0.000000 14 H 4.034621 4.362167 3.055628 0.000000 15 H 2.085298 3.379807 3.043885 2.544480 0.000000 16 H 2.774927 2.024962 3.754761 4.181520 2.440691 17 H 5.277413 4.079072 3.821807 2.416771 4.013772 18 H 4.622314 2.594580 4.075350 3.854079 3.756337 19 H 4.715825 5.057904 2.704993 2.380293 4.188015 20 H 4.972481 3.529099 2.668690 3.404508 4.659941 21 H 2.307181 4.403107 2.338414 3.430218 2.847709 22 H 4.514933 3.876104 4.898101 3.615382 2.923485 23 H 0.969592 3.145900 3.479814 4.661960 2.347935 24 H 3.456762 0.975029 2.404013 4.147768 3.767141 16 17 18 19 20 16 H 0.000000 17 H 4.289968 0.000000 18 H 2.530067 2.516810 0.000000 19 H 5.699657 3.573193 5.284284 0.000000 20 H 4.790385 2.424840 3.477566 2.943988 0.000000 21 H 4.629266 5.302839 5.717430 3.226107 4.767727 22 H 2.425321 3.404072 2.320558 5.777834 5.088214 23 H 2.549290 5.800548 4.796474 5.612894 5.708686 24 H 2.792380 3.567546 2.511259 4.548435 2.644022 21 22 23 24 21 H 0.000000 22 H 5.636314 0.000000 23 H 3.169034 4.442803 0.000000 24 H 4.492655 4.187770 3.896593 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657105 1.044567 -0.085605 2 6 0 0.767527 1.102348 0.457718 3 6 0 -1.355014 -0.237834 0.343279 4 6 0 -0.579909 -1.474951 -0.152641 5 6 0 1.584099 -0.131552 0.057647 6 6 0 0.862803 -1.443964 0.404703 7 8 0 1.450035 2.231115 -0.085770 8 8 0 1.822213 -0.124207 -1.354746 9 8 0 -1.326526 2.202606 0.406322 10 8 0 0.888525 -1.550019 1.828532 11 8 0 -2.678219 -0.141226 -0.181464 12 8 0 -0.584666 -1.598062 -1.561175 13 1 0 -0.628412 1.069852 -1.184724 14 1 0 0.723235 1.161005 1.554182 15 1 0 -1.377959 -0.269786 1.443732 16 1 0 -1.084885 -2.373433 0.241338 17 1 0 2.541704 -0.109190 0.594724 18 1 0 1.424657 -2.266770 -0.062077 19 1 0 0.846182 2.984953 0.029750 20 1 0 1.997317 0.807644 -1.583098 21 1 0 -2.255467 2.104209 0.138521 22 1 0 0.511848 -2.411647 2.066486 23 1 0 -3.178470 -0.927004 0.087627 24 1 0 0.174945 -1.083178 -1.890670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0100145 0.9984222 0.7114886 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 852.8479632343 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.146736275 A.U. after 14 cycles Convg = 0.3586D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001790553 RMS 0.000566315 Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.19D-01 RLast= 4.68D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00457 0.00544 0.00913 0.01058 0.01088 Eigenvalues --- 0.01233 0.01309 0.01351 0.01464 0.02245 Eigenvalues --- 0.02483 0.04424 0.04605 0.04711 0.04841 Eigenvalues --- 0.05049 0.05362 0.05706 0.05731 0.05853 Eigenvalues --- 0.06163 0.06945 0.06990 0.07236 0.07274 Eigenvalues --- 0.07553 0.08214 0.10077 0.11239 0.12507 Eigenvalues --- 0.15572 0.15655 0.16009 0.16189 0.16343 Eigenvalues --- 0.16454 0.16851 0.17450 0.17735 0.18359 Eigenvalues --- 0.20716 0.23828 0.25972 0.26473 0.26983 Eigenvalues --- 0.27871 0.30004 0.33610 0.34325 0.34373 Eigenvalues --- 0.34395 0.34551 0.34828 0.40493 0.41227 Eigenvalues --- 0.41348 0.41484 0.42163 0.43228 0.48637 Eigenvalues --- 0.51067 0.51209 0.51359 0.51494 0.51521 Eigenvalues --- 0.562471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.353 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.76270 0.02692 0.21038 Cosine: 0.705 > 0.500 Length: 1.032 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01889463 RMS(Int)= 0.00025675 Iteration 2 RMS(Cart)= 0.00028596 RMS(Int)= 0.00003856 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003856 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88338 0.00024 -0.00225 0.00229 0.00002 2.88340 R2 2.87560 0.00086 0.00139 0.00339 0.00481 2.88040 R3 2.69322 0.00022 0.00115 -0.00083 0.00032 2.69354 R4 2.07829 -0.00033 -0.00008 -0.00061 -0.00068 2.07761 R5 2.89650 -0.00031 -0.00108 -0.00149 -0.00254 2.89396 R6 2.69597 0.00124 0.00107 0.00112 0.00219 2.69815 R7 2.07667 -0.00028 0.00010 -0.00090 -0.00080 2.07586 R8 2.91360 0.00159 0.00105 0.00598 0.00700 2.92060 R9 2.69613 -0.00062 0.00171 -0.00245 -0.00074 2.69539 R10 2.08088 -0.00014 -0.00029 -0.00016 -0.00045 2.08043 R11 2.92328 0.00037 -0.00010 0.00358 0.00350 2.92679 R12 2.67191 0.00110 0.00296 -0.00009 0.00287 2.67477 R13 2.08512 -0.00055 -0.00090 -0.00089 -0.00179 2.08334 R14 2.90498 -0.00122 -0.00032 -0.00162 -0.00197 2.90302 R15 2.70674 -0.00074 0.00374 -0.00225 0.00149 2.70822 R16 2.07522 0.00023 -0.00124 0.00117 -0.00008 2.07515 R17 2.69854 -0.00116 0.00203 -0.00404 -0.00201 2.69653 R18 2.07919 -0.00016 -0.00156 0.00063 -0.00093 2.07827 R19 1.83824 -0.00043 -0.00099 -0.00027 -0.00126 1.83698 R20 1.84299 -0.00026 -0.00381 0.00224 -0.00156 1.84143 R21 1.83637 0.00012 0.00013 0.00003 0.00017 1.83654 R22 1.83305 -0.00038 -0.00009 -0.00045 -0.00054 1.83251 R23 1.83226 -0.00024 -0.00016 -0.00025 -0.00040 1.83186 R24 1.84254 0.00169 -0.00231 0.00450 0.00219 1.84473 A1 1.93882 0.00075 -0.00333 0.00544 0.00218 1.94101 A2 1.85968 -0.00036 0.00490 -0.00299 0.00191 1.86159 A3 1.90778 -0.00040 -0.00068 -0.00368 -0.00441 1.90337 A4 1.95203 0.00043 -0.00331 0.00671 0.00329 1.95532 A5 1.88916 -0.00057 0.00258 -0.00669 -0.00409 1.88507 A6 1.91615 0.00014 -0.00016 0.00116 0.00103 1.91718 A7 1.95410 -0.00055 -0.00533 -0.00179 -0.00701 1.94710 A8 1.91876 0.00075 0.00598 0.00098 0.00693 1.92569 A9 1.89619 0.00017 0.00030 0.00234 0.00262 1.89881 A10 1.85733 -0.00032 0.00120 -0.00269 -0.00159 1.85574 A11 1.90167 0.00038 -0.00019 0.00249 0.00234 1.90401 A12 1.93601 -0.00045 -0.00210 -0.00145 -0.00353 1.93249 A13 1.93368 -0.00113 0.00556 -0.00755 -0.00190 1.93178 A14 1.83862 0.00040 0.00108 -0.00136 -0.00037 1.83825 A15 1.89197 0.00040 -0.00030 0.00260 0.00227 1.89424 A16 1.98480 0.00017 -0.00211 -0.00061 -0.00267 1.98213 A17 1.88455 0.00045 -0.00389 0.00784 0.00392 1.88848 A18 1.92858 -0.00031 -0.00012 -0.00114 -0.00121 1.92737 A19 1.91441 0.00045 0.00127 0.00447 0.00580 1.92021 A20 1.96990 0.00080 0.00742 0.00039 0.00774 1.97764 A21 1.88435 -0.00004 -0.00051 0.00201 0.00148 1.88584 A22 1.94314 -0.00113 -0.00350 0.00113 -0.00235 1.94079 A23 1.89071 0.00005 0.00166 -0.00386 -0.00224 1.88847 A24 1.85799 -0.00014 -0.00673 -0.00462 -0.01135 1.84664 A25 1.95884 0.00125 0.00051 -0.00341 -0.00284 1.95600 A26 1.91964 -0.00046 0.00301 -0.00801 -0.00502 1.91462 A27 1.89707 -0.00021 -0.00201 0.00645 0.00442 1.90148 A28 1.88073 -0.00144 -0.00922 -0.00074 -0.01010 1.87064 A29 1.89244 -0.00018 0.00630 -0.00020 0.00610 1.89854 A30 1.91473 0.00107 0.00151 0.00618 0.00769 1.92241 A31 1.95342 -0.00044 -0.00234 -0.00168 -0.00394 1.94949 A32 1.95470 0.00074 0.00006 0.00250 0.00255 1.95726 A33 1.88433 -0.00015 -0.00086 0.00225 0.00133 1.88566 A34 1.85465 -0.00068 -0.00040 -0.00469 -0.00513 1.84952 A35 1.87870 0.00023 0.00144 -0.00067 0.00078 1.87948 A36 1.93721 0.00028 0.00219 0.00212 0.00433 1.94153 A37 1.84515 0.00109 0.00287 0.00391 0.00678 1.85194 A38 1.83965 -0.00179 0.01005 -0.01174 -0.00169 1.83796 A39 1.84586 0.00043 0.00000 0.00114 0.00115 1.84701 A40 1.87923 0.00011 0.00003 0.00113 0.00116 1.88039 A41 1.89816 0.00009 -0.00075 0.00134 0.00059 1.89875 A42 1.86298 0.00045 0.00569 -0.00217 0.00352 1.86650 D1 0.96171 -0.00033 0.00862 0.00580 0.01448 0.97620 D2 3.02230 -0.00059 0.01057 0.00196 0.01258 3.03489 D3 -1.13932 -0.00057 0.01194 0.00226 0.01423 -1.12510 D4 3.09181 0.00042 0.00569 0.01532 0.02106 3.11287 D5 -1.13078 0.00016 0.00764 0.01148 0.01916 -1.11162 D6 0.99078 0.00018 0.00900 0.01178 0.02080 1.01158 D7 -1.12182 0.00017 0.00792 0.01306 0.02101 -1.10082 D8 0.93877 -0.00009 0.00987 0.00922 0.01911 0.95787 D9 3.06033 -0.00007 0.01123 0.00952 0.02075 3.08108 D10 -1.02583 0.00021 0.00220 0.00553 0.00772 -1.01811 D11 3.10371 0.00040 0.00079 0.01150 0.01230 3.11601 D12 1.03908 0.00035 0.00051 0.01227 0.01278 1.05186 D13 -3.10128 -0.00013 0.00040 0.00122 0.00163 -3.09964 D14 1.02827 0.00006 -0.00101 0.00719 0.00620 1.03447 D15 -1.03637 0.00001 -0.00129 0.00796 0.00669 -1.02968 D16 1.06880 -0.00019 0.00097 0.00003 0.00103 1.06983 D17 -1.08484 0.00000 -0.00044 0.00600 0.00560 -1.07925 D18 3.13371 -0.00005 -0.00072 0.00677 0.00608 3.13979 D19 -3.03333 -0.00042 -0.00380 0.00552 0.00166 -3.03166 D20 -0.91160 0.00053 -0.00672 0.01426 0.00759 -0.90401 D21 1.18580 0.00018 -0.00573 0.01098 0.00527 1.19107 D22 -0.90311 0.00034 -0.01702 -0.00814 -0.02513 -0.92824 D23 1.19047 -0.00098 -0.02629 -0.01677 -0.04302 1.14745 D24 -2.99618 -0.00007 -0.02388 -0.01005 -0.03392 -3.03010 D25 -2.99995 -0.00005 -0.02198 -0.00659 -0.02856 -3.02850 D26 -0.90637 -0.00136 -0.03125 -0.01522 -0.04644 -0.95281 D27 1.19017 -0.00046 -0.02883 -0.00850 -0.03735 1.15282 D28 1.19472 0.00046 -0.02006 -0.00469 -0.02473 1.16999 D29 -2.99488 -0.00086 -0.02933 -0.01332 -0.04262 -3.03750 D30 -0.89834 0.00004 -0.02692 -0.00661 -0.03352 -0.93187 D31 0.84540 -0.00026 0.00340 -0.04718 -0.04380 0.80160 D32 2.96494 -0.00070 0.00111 -0.05041 -0.04929 2.91564 D33 -1.25219 -0.00068 0.00046 -0.04980 -0.04933 -1.30153 D34 1.01736 -0.00016 -0.01048 -0.00619 -0.01662 1.00073 D35 -1.16025 0.00039 -0.01242 -0.01136 -0.02373 -1.18398 D36 3.07422 0.00013 -0.00808 -0.00718 -0.01521 3.05901 D37 3.08428 -0.00033 -0.00659 -0.01366 -0.02021 3.06408 D38 0.90668 0.00023 -0.00852 -0.01883 -0.02732 0.87936 D39 -1.14203 -0.00004 -0.00419 -0.01465 -0.01879 -1.16082 D40 -1.05205 -0.00028 -0.01089 -0.00977 -0.02068 -1.07273 D41 3.05353 0.00028 -0.01283 -0.01494 -0.02779 3.02574 D42 1.00482 0.00001 -0.00849 -0.01076 -0.01926 0.98556 D43 -3.11195 -0.00063 0.00787 -0.01125 -0.00333 -3.11529 D44 1.05049 0.00039 0.00148 -0.00059 0.00085 1.05133 D45 -1.07207 -0.00008 0.00805 -0.00952 -0.00147 -1.07353 D46 -0.95810 -0.00005 0.00863 -0.00501 0.00361 -0.95448 D47 1.12268 -0.00070 0.00656 -0.01045 -0.00389 1.11879 D48 -3.02263 0.00003 0.00876 -0.00463 0.00412 -3.01851 D49 1.23491 0.00051 0.01663 -0.00039 0.01626 1.25117 D50 -2.96749 -0.00015 0.01456 -0.00583 0.00875 -2.95874 D51 -0.82963 0.00058 0.01676 -0.00001 0.01677 -0.81286 D52 -3.01100 -0.00028 0.00755 -0.00770 -0.00013 -3.01113 D53 -0.93022 -0.00094 0.00549 -0.01314 -0.00764 -0.93786 D54 1.20765 -0.00021 0.00768 -0.00733 0.00038 1.20803 D55 1.53078 -0.00015 -0.02088 0.00309 -0.01777 1.51301 D56 -0.63108 -0.00048 -0.02546 -0.00398 -0.02952 -0.66059 D57 -2.68822 0.00016 -0.02178 0.00282 -0.01890 -2.70711 D58 0.90863 -0.00005 0.00766 0.00817 0.01590 0.92453 D59 -1.23021 -0.00025 0.00925 0.00921 0.01848 -1.21173 D60 2.97651 -0.00034 0.00615 0.00953 0.01573 2.99224 D61 -1.20744 0.00072 0.00970 0.02078 0.03053 -1.17691 D62 2.93690 0.00052 0.01129 0.02182 0.03311 2.97002 D63 0.86044 0.00043 0.00819 0.02214 0.03037 0.89080 D64 3.00439 0.00034 0.00974 0.01395 0.02371 3.02810 D65 0.86555 0.00014 0.01132 0.01499 0.02629 0.89185 D66 -1.21092 0.00005 0.00823 0.01532 0.02355 -1.18737 D67 0.68224 -0.00016 0.04608 -0.00383 0.04217 0.72441 D68 2.82259 0.00018 0.04269 -0.01340 0.02938 2.85197 D69 -1.40356 -0.00028 0.04573 -0.01065 0.03507 -1.36849 D70 1.09422 0.00054 -0.00665 0.01769 0.01100 1.10523 D71 -3.05093 -0.00000 -0.00976 0.01400 0.00428 -3.04666 D72 -1.01326 0.00002 -0.00713 0.01161 0.00448 -1.00879 Item Value Threshold Converged? Maximum Force 0.001791 0.002500 YES RMS Force 0.000566 0.001667 YES Maximum Displacement 0.085622 0.010000 NO RMS Displacement 0.018941 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525829 0.000000 3 C 1.524243 2.516828 0.000000 4 C 2.525075 2.971588 1.545515 0.000000 5 C 2.527996 1.531417 2.958094 2.553025 0.000000 6 C 2.957157 2.544238 2.535018 1.548790 1.536209 7 O 2.425042 1.427801 3.770621 4.235848 2.369210 8 O 2.982093 2.424613 3.568764 2.974015 1.433129 9 O 1.425360 2.367890 2.446409 3.799849 3.744009 10 O 3.567422 2.966314 3.003507 2.470000 2.366924 11 O 2.346677 3.721083 1.426339 2.487137 4.263221 12 O 3.052097 3.654474 2.474544 1.415430 3.082932 13 H 1.099422 2.152262 2.137315 2.745849 2.785371 14 H 2.148213 1.098499 2.781612 3.388096 2.156945 15 H 2.145231 2.743475 1.100916 2.159536 3.295638 16 H 3.463292 3.940226 2.158685 1.102454 3.486478 17 H 3.466697 2.154800 3.922343 3.491093 1.098120 18 H 3.912181 3.469099 3.473503 2.159452 2.143825 19 H 2.454209 1.937459 3.917527 4.687440 3.199349 20 H 3.036856 2.408652 3.989226 3.713566 1.934100 21 H 1.931760 3.202484 2.520695 3.969490 4.439609 22 H 4.234255 3.854970 3.358886 2.653245 3.217382 23 H 3.207197 4.456329 1.965927 2.666733 4.826733 24 H 2.927436 3.288583 2.841916 1.939507 2.599592 6 7 8 9 10 6 C 0.000000 7 O 3.752454 0.000000 8 O 2.390472 2.718845 0.000000 9 O 4.257756 2.818609 4.257060 0.000000 10 O 1.426944 4.248261 3.604257 4.582082 0.000000 11 O 3.823854 4.770537 4.593221 2.777424 4.345256 12 O 2.446963 4.620743 2.799368 4.367300 3.697372 13 H 3.317614 2.634460 2.669027 2.074706 4.256416 14 H 2.835831 2.086941 3.364397 2.583811 2.693715 15 H 2.758961 4.084385 4.241261 2.686441 2.659507 16 H 2.163527 5.271010 3.977268 4.592538 2.667556 17 H 2.156823 2.653668 2.084173 4.516329 2.525960 18 H 1.099771 4.499862 2.535572 5.272821 2.093512 19 H 4.443052 0.972087 3.530889 2.333148 4.863308 20 H 3.206032 2.167985 0.974442 4.096477 4.285001 21 H 4.736910 3.716659 4.836635 0.971854 5.111181 22 H 1.954406 5.180257 4.312770 5.241381 0.969721 23 H 4.095801 5.614595 5.211577 3.659727 4.492824 24 H 2.436189 4.027770 1.954633 4.293201 3.827141 11 12 13 14 15 11 O 0.000000 12 O 2.896929 0.000000 13 H 2.578791 2.719064 0.000000 14 H 4.039593 4.370724 3.054561 0.000000 15 H 2.083919 3.388847 3.044249 2.552677 0.000000 16 H 2.784666 2.017139 3.756667 4.162537 2.441051 17 H 5.283675 4.077976 3.798384 2.433239 4.056970 18 H 4.624710 2.589116 4.066142 3.840082 3.777932 19 H 4.714024 5.082165 2.698364 2.402000 4.198063 20 H 4.935989 3.523935 2.626270 3.418162 4.662842 21 H 2.316442 4.425589 2.342114 3.441227 2.845646 22 H 4.540767 3.879428 4.892113 3.578887 2.949739 23 H 0.969378 3.131927 3.474688 4.666791 2.347311 24 H 3.438580 0.976188 2.409959 4.164849 3.780646 16 17 18 19 20 16 H 0.000000 17 H 4.293400 0.000000 18 H 2.530344 2.511791 0.000000 19 H 5.699233 3.568791 5.282831 0.000000 20 H 4.775732 2.415757 3.476107 2.943559 0.000000 21 H 4.639559 5.308121 5.722329 3.219303 4.740426 22 H 2.437279 3.410258 2.322226 5.765571 5.082033 23 H 2.560653 5.813293 4.802070 5.612820 5.674524 24 H 2.791954 3.572228 2.521575 4.569443 2.640755 21 22 23 24 21 H 0.000000 22 H 5.647078 0.000000 23 H 3.177697 4.479720 0.000000 24 H 4.499076 4.201777 3.873188 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496219 1.127857 -0.082287 2 6 0 1.349364 -0.020834 0.447624 3 6 0 -0.954938 0.987814 0.362515 4 6 0 -1.547723 -0.354242 -0.123394 5 6 0 0.784726 -1.381187 0.028267 6 6 0 -0.695958 -1.533528 0.408143 7 8 0 2.668661 0.050271 -0.093685 8 8 0 0.873333 -1.523042 -1.395069 9 8 0 1.088707 2.332135 0.397635 10 8 0 -0.728895 -1.621912 1.831967 11 8 0 -1.623394 2.131370 -0.166531 12 8 0 -1.697786 -0.424022 -1.529115 13 1 0 0.517685 1.113541 -1.181406 14 1 0 1.375706 0.034609 1.544406 15 1 0 -0.986278 0.999260 1.462926 16 1 0 -2.564442 -0.449013 0.292185 17 1 0 1.360238 -2.174254 0.523948 18 1 0 -1.066826 -2.458425 -0.057172 19 1 0 2.944818 0.978551 -0.010093 20 1 0 1.746191 -1.162800 -1.635654 21 1 0 0.482285 3.046688 0.140405 22 1 0 -1.643827 -1.805819 2.095480 23 1 0 -2.552518 2.105027 0.108659 24 1 0 -0.848179 -0.741045 -1.890512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0064744 1.0025619 0.7126675 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 852.9604725052 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.146901265 A.U. after 14 cycles Convg = 0.9061D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001295041 RMS 0.000229295 Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.33D-01 RLast= 1.98D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00514 0.00656 0.00802 0.00926 0.01031 Eigenvalues --- 0.01192 0.01282 0.01351 0.01401 0.02254 Eigenvalues --- 0.02414 0.04404 0.04637 0.04806 0.04856 Eigenvalues --- 0.05043 0.05400 0.05700 0.05902 0.06035 Eigenvalues --- 0.06313 0.06944 0.07030 0.07212 0.07354 Eigenvalues --- 0.07542 0.08224 0.09996 0.11320 0.12449 Eigenvalues --- 0.15486 0.15664 0.15972 0.16023 0.16225 Eigenvalues --- 0.16466 0.16838 0.17338 0.17725 0.18290 Eigenvalues --- 0.20997 0.23869 0.26124 0.26785 0.27012 Eigenvalues --- 0.27930 0.30356 0.33677 0.34291 0.34374 Eigenvalues --- 0.34393 0.34546 0.34835 0.40248 0.41120 Eigenvalues --- 0.41361 0.41498 0.41932 0.43239 0.48525 Eigenvalues --- 0.50944 0.51334 0.51390 0.51496 0.51539 Eigenvalues --- 0.576911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.272 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.15220 -0.03034 0.01479 -0.13664 Cosine: 0.916 > 0.500 Length: 1.220 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01386762 RMS(Int)= 0.00014639 Iteration 2 RMS(Cart)= 0.00016336 RMS(Int)= 0.00002641 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88340 0.00002 0.00126 -0.00027 0.00101 2.88441 R2 2.88040 -0.00033 -0.00034 -0.00100 -0.00135 2.87905 R3 2.69354 -0.00021 -0.00063 -0.00007 -0.00070 2.69284 R4 2.07761 -0.00007 -0.00002 0.00009 0.00007 2.07767 R5 2.89396 0.00009 0.00028 0.00100 0.00126 2.89522 R6 2.69815 0.00003 -0.00024 0.00162 0.00138 2.69953 R7 2.07586 -0.00004 -0.00017 -0.00042 -0.00059 2.07527 R8 2.92060 0.00005 0.00017 0.00154 0.00174 2.92234 R9 2.69539 -0.00063 -0.00108 -0.00100 -0.00207 2.69332 R10 2.08043 -0.00008 0.00011 -0.00043 -0.00032 2.08011 R11 2.92679 -0.00014 0.00051 -0.00129 -0.00079 2.92599 R12 2.67477 -0.00053 -0.00159 0.00112 -0.00047 2.67430 R13 2.08334 -0.00006 0.00032 -0.00075 -0.00044 2.08290 R14 2.90302 -0.00001 -0.00014 0.00115 0.00102 2.90404 R15 2.70822 -0.00039 -0.00245 0.00243 -0.00003 2.70820 R16 2.07515 0.00010 0.00078 -0.00029 0.00049 2.07564 R17 2.69653 -0.00044 -0.00144 -0.00023 -0.00167 2.69487 R18 2.07827 0.00002 0.00081 -0.00068 0.00013 2.07840 R19 1.83698 0.00021 0.00046 -0.00024 0.00022 1.83720 R20 1.84143 0.00045 0.00219 -0.00041 0.00178 1.84321 R21 1.83654 0.00003 -0.00005 0.00018 0.00013 1.83667 R22 1.83251 -0.00007 -0.00001 -0.00028 -0.00029 1.83222 R23 1.83186 -0.00003 0.00006 -0.00024 -0.00018 1.83167 R24 1.84473 0.00042 0.00163 0.00027 0.00190 1.84663 A1 1.94101 0.00006 0.00216 0.00257 0.00467 1.94568 A2 1.86159 -0.00003 -0.00267 0.00332 0.00060 1.86218 A3 1.90337 0.00011 -0.00007 -0.00081 -0.00085 1.90252 A4 1.95532 0.00014 0.00234 0.00197 0.00436 1.95967 A5 1.88507 -0.00022 -0.00195 -0.00481 -0.00676 1.87831 A6 1.91718 -0.00005 0.00018 -0.00224 -0.00207 1.91511 A7 1.94710 0.00002 0.00249 -0.00114 0.00126 1.94836 A8 1.92569 -0.00011 -0.00277 -0.00127 -0.00404 1.92165 A9 1.89881 -0.00005 0.00016 0.00155 0.00172 1.90053 A10 1.85574 -0.00001 -0.00122 -0.00056 -0.00170 1.85404 A11 1.90401 0.00014 0.00057 0.00354 0.00408 1.90809 A12 1.93249 0.00001 0.00082 -0.00217 -0.00136 1.93113 A13 1.93178 -0.00002 -0.00354 -0.00186 -0.00546 1.92632 A14 1.83825 -0.00011 -0.00073 -0.00006 -0.00076 1.83750 A15 1.89424 0.00011 0.00055 0.00223 0.00281 1.89704 A16 1.98213 0.00013 0.00095 0.00001 0.00091 1.98304 A17 1.88848 -0.00013 0.00272 -0.00080 0.00195 1.89043 A18 1.92737 0.00002 -0.00006 0.00063 0.00054 1.92790 A19 1.92021 0.00012 -0.00001 -0.00217 -0.00224 1.91798 A20 1.97764 -0.00034 -0.00353 0.00257 -0.00093 1.97671 A21 1.88584 0.00007 0.00049 0.00236 0.00288 1.88871 A22 1.94079 -0.00002 0.00183 -0.00334 -0.00153 1.93926 A23 1.88847 -0.00010 -0.00114 0.00083 -0.00029 1.88818 A24 1.84664 0.00029 0.00249 -0.00000 0.00248 1.84912 A25 1.95600 -0.00001 -0.00050 0.00179 0.00121 1.95721 A26 1.91462 -0.00017 -0.00252 -0.00159 -0.00412 1.91051 A27 1.90148 0.00005 0.00162 -0.00069 0.00097 1.90245 A28 1.87064 0.00024 0.00404 0.00160 0.00570 1.87634 A29 1.89854 0.00011 -0.00265 0.00089 -0.00175 1.89679 A30 1.92241 -0.00023 -0.00002 -0.00202 -0.00203 1.92038 A31 1.94949 -0.00006 0.00103 -0.00017 0.00080 1.95029 A32 1.95726 -0.00009 0.00026 -0.00214 -0.00189 1.95537 A33 1.88566 -0.00010 0.00068 -0.00210 -0.00139 1.88427 A34 1.84952 0.00007 -0.00058 -0.00139 -0.00194 1.84758 A35 1.87948 0.00010 -0.00064 0.00272 0.00209 1.88157 A36 1.94153 0.00008 -0.00080 0.00339 0.00258 1.94411 A37 1.85194 -0.00052 -0.00086 -0.00013 -0.00099 1.85094 A38 1.83796 -0.00130 -0.00773 -0.00002 -0.00774 1.83022 A39 1.84701 0.00016 0.00024 0.00137 0.00161 1.84862 A40 1.88039 0.00021 0.00006 0.00268 0.00273 1.88312 A41 1.89875 -0.00010 0.00053 -0.00043 0.00010 1.89885 A42 1.86650 -0.00094 -0.00318 -0.00000 -0.00318 1.86332 D1 0.97620 -0.00005 -0.00343 -0.00346 -0.00694 0.96925 D2 3.03489 -0.00012 -0.00513 -0.00569 -0.01086 3.02402 D3 -1.12510 -0.00021 -0.00577 -0.00818 -0.01397 -1.13906 D4 3.11287 0.00014 -0.00097 0.00266 0.00166 3.11453 D5 -1.11162 0.00006 -0.00267 0.00043 -0.00226 -1.11389 D6 1.01158 -0.00003 -0.00330 -0.00205 -0.00537 1.00621 D7 -1.10082 0.00011 -0.00231 0.00142 -0.00091 -1.10172 D8 0.95787 0.00004 -0.00401 -0.00081 -0.00483 0.95305 D9 3.08108 -0.00005 -0.00464 -0.00329 -0.00793 3.07315 D10 -1.01811 0.00009 -0.00058 -0.00261 -0.00317 -1.02128 D11 3.11601 0.00001 0.00084 -0.00152 -0.00068 3.11532 D12 1.05186 -0.00001 0.00102 -0.00332 -0.00229 1.04957 D13 -3.09964 -0.00001 -0.00019 -0.00990 -0.01011 -3.10975 D14 1.03447 -0.00008 0.00123 -0.00881 -0.00762 1.02685 D15 -1.02968 -0.00011 0.00141 -0.01061 -0.00923 -1.03891 D16 1.06983 0.00012 -0.00059 -0.00512 -0.00572 1.06411 D17 -1.07925 0.00005 0.00083 -0.00403 -0.00323 -1.08247 D18 3.13979 0.00002 0.00101 -0.00582 -0.00483 3.13496 D19 -3.03166 0.00002 0.00262 -0.00155 0.00110 -3.03056 D20 -0.90401 0.00016 0.00496 0.00502 0.00996 -0.89405 D21 1.19107 -0.00006 0.00415 -0.00128 0.00287 1.19394 D22 -0.92824 0.00009 0.00751 0.00583 0.01331 -0.91493 D23 1.14745 0.00028 0.01059 0.00791 0.01849 1.16593 D24 -3.03010 -0.00007 0.01006 0.00404 0.01409 -3.01602 D25 -3.02850 0.00023 0.01021 0.00838 0.01857 -3.00993 D26 -0.95281 0.00041 0.01329 0.01047 0.02375 -0.92906 D27 1.15282 0.00006 0.01276 0.00659 0.01935 1.17217 D28 1.16999 0.00014 0.00961 0.00938 0.01897 1.18896 D29 -3.03750 0.00033 0.01270 0.01146 0.02414 -3.01336 D30 -0.93187 -0.00003 0.01216 0.00758 0.01974 -0.91212 D31 0.80160 -0.00028 -0.00719 -0.02584 -0.03302 0.76858 D32 2.91564 -0.00032 -0.00652 -0.02828 -0.03480 2.88084 D33 -1.30153 -0.00015 -0.00611 -0.02553 -0.03164 -1.33317 D34 1.00073 -0.00000 0.00433 0.00485 0.00914 1.00987 D35 -1.18398 0.00019 0.00460 0.00904 0.01361 -1.17038 D36 3.05901 -0.00002 0.00324 0.00601 0.00921 3.06823 D37 3.06408 -0.00008 0.00153 0.00348 0.00498 3.06906 D38 0.87936 0.00012 0.00179 0.00767 0.00944 0.88881 D39 -1.16082 -0.00009 0.00043 0.00464 0.00505 -1.15577 D40 -1.07273 -0.00006 0.00401 0.00370 0.00772 -1.06500 D41 3.02574 0.00014 0.00428 0.00789 0.01218 3.03793 D42 0.98556 -0.00007 0.00292 0.00487 0.00779 0.99335 D43 -3.11529 -0.00019 -0.00538 -0.01318 -0.01860 -3.13388 D44 1.05133 -0.00017 -0.00105 -0.01084 -0.01186 1.03947 D45 -1.07353 -0.00011 -0.00517 -0.01028 -0.01545 -1.08898 D46 -0.95448 0.00003 -0.00436 -0.00389 -0.00825 -0.96273 D47 1.11879 0.00002 -0.00423 -0.00722 -0.01146 1.10734 D48 -3.01851 -0.00001 -0.00460 -0.00580 -0.01040 -3.02891 D49 1.25117 -0.00034 -0.00761 -0.00464 -0.01226 1.23891 D50 -2.95874 -0.00035 -0.00748 -0.00797 -0.01546 -2.97421 D51 -0.81286 -0.00038 -0.00785 -0.00655 -0.01441 -0.82727 D52 -3.01113 -0.00006 -0.00428 -0.00600 -0.01028 -3.02141 D53 -0.93786 -0.00007 -0.00414 -0.00933 -0.01349 -0.95134 D54 1.20803 -0.00010 -0.00451 -0.00791 -0.01243 1.19560 D55 1.51301 -0.00038 0.00870 -0.02128 -0.01259 1.50042 D56 -0.66059 -0.00026 0.00997 -0.01772 -0.00770 -0.66829 D57 -2.70711 -0.00029 0.00901 -0.01698 -0.00800 -2.71511 D58 0.92453 -0.00009 -0.00325 -0.00031 -0.00359 0.92094 D59 -1.21173 0.00001 -0.00379 0.00332 -0.00048 -1.21221 D60 2.99224 -0.00017 -0.00222 -0.00127 -0.00352 2.98873 D61 -1.17691 -0.00004 -0.00247 -0.00046 -0.00296 -1.17987 D62 2.97002 0.00006 -0.00302 0.00317 0.00015 2.97017 D63 0.89080 -0.00012 -0.00145 -0.00142 -0.00289 0.88792 D64 3.02810 0.00004 -0.00334 0.00057 -0.00279 3.02531 D65 0.89185 0.00014 -0.00388 0.00420 0.00032 0.89216 D66 -1.18737 -0.00004 -0.00231 -0.00040 -0.00272 -1.19009 D67 0.72441 -0.00031 -0.03168 -0.00164 -0.03326 0.69115 D68 2.85197 -0.00027 -0.03124 0.00058 -0.03072 2.82126 D69 -1.36849 -0.00012 -0.03208 0.00147 -0.03061 -1.39911 D70 1.10523 0.00015 0.00588 0.01354 0.01945 1.12468 D71 -3.04666 0.00008 0.00692 0.01115 0.01804 -3.02861 D72 -1.00879 0.00028 0.00540 0.01533 0.02073 -0.98806 Item Value Threshold Converged? Maximum Force 0.001295 0.002500 YES RMS Force 0.000229 0.001667 YES Maximum Displacement 0.093181 0.010000 NO RMS Displacement 0.013862 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526363 0.000000 3 C 1.523528 2.520698 0.000000 4 C 2.520473 2.972607 1.546434 0.000000 5 C 2.530075 1.532086 2.961472 2.553814 0.000000 6 C 2.953972 2.546277 2.533441 1.548369 1.536749 7 O 2.422669 1.428531 3.770778 4.229325 2.368821 8 O 2.990894 2.421645 3.582618 2.982836 1.433116 9 O 1.424989 2.368562 2.449085 3.799023 3.745713 10 O 3.557319 2.966224 2.992173 2.467364 2.364945 11 O 2.344567 3.722078 1.425242 2.487755 4.266487 12 O 3.037888 3.641470 2.474366 1.415181 3.074978 13 H 1.099457 2.152132 2.131666 2.731210 2.787318 14 H 2.149717 1.098186 2.794525 3.404066 2.160305 15 H 2.146561 2.749534 1.100748 2.161678 3.296107 16 H 3.461418 3.945552 2.161475 1.102223 3.487360 17 H 3.468415 2.156292 3.922581 3.490824 1.098381 18 H 3.910738 3.471695 3.472560 2.158094 2.145912 19 H 2.437017 1.937496 3.907007 4.669004 3.195398 20 H 3.021102 2.385318 3.979935 3.705295 1.929338 21 H 1.932595 3.203798 2.521888 3.968047 4.442450 22 H 4.233678 3.860299 3.359718 2.661020 3.216121 23 H 3.205391 4.458817 1.964951 2.662363 4.826658 24 H 2.901700 3.261339 2.834105 1.937839 2.584710 6 7 8 9 10 6 C 0.000000 7 O 3.752465 0.000000 8 O 2.395913 2.700171 0.000000 9 O 4.257726 2.817090 4.260531 0.000000 10 O 1.426062 4.253800 3.605903 4.577111 0.000000 11 O 3.822310 4.765652 4.609810 2.775494 4.333138 12 O 2.445129 4.592293 2.799218 4.353349 3.695410 13 H 3.309701 2.628196 2.679601 2.072940 4.243879 14 H 2.850405 2.086383 3.362833 2.583616 2.707932 15 H 2.754962 4.091824 4.250449 2.696522 2.644087 16 H 2.162770 5.269146 3.983101 4.597331 2.669964 17 H 2.156192 2.663339 2.082918 4.517984 2.522431 18 H 1.099840 4.499537 2.543121 5.273328 2.094594 19 H 4.438201 0.972204 3.501272 2.322040 4.871902 20 H 3.203592 2.128535 0.975385 4.072729 4.278463 21 H 4.735913 3.715123 4.845535 0.971923 5.102639 22 H 1.955359 5.188038 4.316501 5.247292 0.969568 23 H 4.090392 5.611080 5.221789 3.664587 4.481237 24 H 2.433893 3.982872 1.949865 4.264531 3.821908 11 12 13 14 15 11 O 0.000000 12 O 2.901330 0.000000 13 H 2.572566 2.691182 0.000000 14 H 4.047487 4.372098 3.054984 0.000000 15 H 2.083214 3.390165 3.041474 2.570270 0.000000 16 H 2.785748 2.018604 3.741829 4.187059 2.448917 17 H 5.284189 4.071916 3.803135 2.431405 4.052421 18 H 4.624472 2.591219 4.060195 3.853595 3.773138 19 H 4.692417 5.033548 2.666518 2.412951 4.205093 20 H 4.927476 3.506620 2.615997 3.394114 4.650931 21 H 2.313662 4.414954 2.342505 3.442024 2.852425 22 H 4.541707 3.889551 4.886724 3.599675 2.947126 23 H 0.969281 3.131037 3.463265 4.681904 2.352194 24 H 3.436403 0.977196 2.373529 4.149589 3.772544 16 17 18 19 20 16 H 0.000000 17 H 4.292859 0.000000 18 H 2.523459 2.513834 0.000000 19 H 5.688151 3.580882 5.275863 0.000000 20 H 4.767188 2.421344 3.483872 2.888850 0.000000 21 H 4.642176 5.310135 5.722247 3.204123 4.722198 22 H 2.451146 3.402235 2.318649 5.777307 5.078126 23 H 2.556869 5.810784 4.794806 5.596233 5.661963 24 H 2.793485 3.562123 2.531750 4.502124 2.617530 21 22 23 24 21 H 0.000000 22 H 5.650381 0.000000 23 H 3.181689 4.481094 0.000000 24 H 4.476194 4.208324 3.867774 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322148 1.185910 -0.073070 2 6 0 1.062493 0.825846 0.458819 3 6 0 -1.368447 0.166577 0.359776 4 6 0 -0.983904 -1.245199 -0.140700 5 6 0 1.477361 -0.588862 0.041960 6 6 0 0.411880 -1.635304 0.404326 7 8 0 2.043648 1.707513 -0.089544 8 8 0 1.660097 -0.633805 -1.378747 9 8 0 -0.615439 2.496626 0.402954 10 8 0 0.424027 -1.727173 1.827374 11 8 0 -2.601271 0.644793 -0.171984 12 8 0 -1.034698 -1.371785 -1.549292 13 1 0 -0.294152 1.187869 -1.172168 14 1 0 1.050911 0.893068 1.554885 15 1 0 -1.406311 0.145219 1.459665 16 1 0 -1.720610 -1.963425 0.254661 17 1 0 2.415053 -0.850996 0.550350 18 1 0 0.703835 -2.587828 -0.061622 19 1 0 1.662171 2.600208 -0.037084 20 1 0 2.094104 0.210682 -1.602029 21 1 0 -1.535873 2.673800 0.145962 22 1 0 -0.164601 -2.453598 2.084057 23 1 0 -3.308942 0.032744 0.081200 24 1 0 -0.169904 -1.070896 -1.890626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0092483 1.0019210 0.7138252 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.3597477289 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147056379 A.U. after 14 cycles Convg = 0.3104D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000564382 RMS 0.000122782 Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.22D+00 RLast= 1.23D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00546 0.00649 0.00693 0.00920 0.01033 Eigenvalues --- 0.01120 0.01323 0.01337 0.01413 0.02294 Eigenvalues --- 0.02517 0.04576 0.04640 0.04789 0.04857 Eigenvalues --- 0.05047 0.05396 0.05683 0.05732 0.06035 Eigenvalues --- 0.06325 0.06972 0.07138 0.07268 0.07378 Eigenvalues --- 0.07605 0.08298 0.10086 0.11335 0.12477 Eigenvalues --- 0.15365 0.15690 0.15886 0.16084 0.16317 Eigenvalues --- 0.16475 0.16818 0.17233 0.17883 0.18202 Eigenvalues --- 0.20798 0.23952 0.26193 0.26807 0.27190 Eigenvalues --- 0.28063 0.30421 0.33671 0.34323 0.34372 Eigenvalues --- 0.34393 0.34539 0.34898 0.39868 0.41103 Eigenvalues --- 0.41317 0.41649 0.42149 0.43274 0.48596 Eigenvalues --- 0.50999 0.51330 0.51484 0.51510 0.51740 Eigenvalues --- 0.574771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.137 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88112 0.12899 -0.03828 0.03363 -0.04974 DIIS coeff's: 0.06324 -0.03708 0.02104 -0.00292 Cosine: 0.729 > 0.500 Length: 1.174 GDIIS step was calculated using 9 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00455801 RMS(Int)= 0.00002553 Iteration 2 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88441 -0.00014 0.00004 -0.00049 -0.00045 2.88395 R2 2.87905 0.00018 0.00027 0.00071 0.00097 2.88002 R3 2.69284 -0.00018 0.00008 -0.00033 -0.00025 2.69259 R4 2.07767 0.00011 -0.00002 0.00023 0.00021 2.07789 R5 2.89522 0.00016 0.00000 0.00023 0.00023 2.89545 R6 2.69953 0.00023 -0.00042 0.00120 0.00078 2.70031 R7 2.07527 0.00002 0.00011 -0.00007 0.00003 2.07531 R8 2.92234 -0.00036 -0.00023 -0.00037 -0.00060 2.92173 R9 2.69332 0.00006 0.00013 -0.00006 0.00008 2.69339 R10 2.08011 -0.00003 0.00001 -0.00005 -0.00004 2.08007 R11 2.92599 -0.00009 0.00000 -0.00026 -0.00025 2.92574 R12 2.67430 -0.00022 -0.00024 0.00048 0.00024 2.67454 R13 2.08290 0.00001 0.00022 -0.00034 -0.00012 2.08278 R14 2.90404 -0.00008 -0.00011 -0.00079 -0.00089 2.90314 R15 2.70820 -0.00028 -0.00030 0.00027 -0.00003 2.70817 R16 2.07564 -0.00007 -0.00004 -0.00019 -0.00023 2.07541 R17 2.69487 0.00014 -0.00005 0.00021 0.00017 2.69503 R18 2.07840 -0.00008 0.00011 -0.00036 -0.00025 2.07814 R19 1.83720 0.00025 -0.00000 0.00031 0.00030 1.83750 R20 1.84321 0.00018 -0.00026 0.00032 0.00006 1.84327 R21 1.83667 -0.00005 0.00001 -0.00012 -0.00011 1.83655 R22 1.83222 0.00001 0.00007 -0.00014 -0.00007 1.83215 R23 1.83167 0.00004 0.00004 -0.00002 0.00002 1.83170 R24 1.84663 -0.00020 -0.00029 0.00006 -0.00023 1.84640 A1 1.94568 -0.00009 -0.00018 0.00083 0.00064 1.94632 A2 1.86218 0.00002 0.00001 -0.00043 -0.00042 1.86176 A3 1.90252 -0.00000 -0.00009 -0.00020 -0.00030 1.90223 A4 1.95967 0.00003 -0.00036 -0.00025 -0.00060 1.95907 A5 1.87831 0.00010 0.00050 0.00067 0.00117 1.87948 A6 1.91511 -0.00005 0.00012 -0.00065 -0.00053 1.91458 A7 1.94836 -0.00009 -0.00001 -0.00064 -0.00063 1.94773 A8 1.92165 -0.00014 0.00062 -0.00053 0.00008 1.92173 A9 1.90053 0.00015 -0.00033 0.00065 0.00034 1.90086 A10 1.85404 0.00030 0.00081 0.00067 0.00148 1.85552 A11 1.90809 -0.00012 -0.00105 0.00110 0.00005 1.90814 A12 1.93113 -0.00010 -0.00005 -0.00128 -0.00135 1.92979 A13 1.92632 0.00025 0.00020 0.00213 0.00233 1.92865 A14 1.83750 -0.00017 0.00009 -0.00062 -0.00053 1.83696 A15 1.89704 0.00005 -0.00019 0.00045 0.00027 1.89731 A16 1.98304 0.00003 -0.00007 0.00030 0.00022 1.98325 A17 1.89043 -0.00026 -0.00001 -0.00245 -0.00247 1.88796 A18 1.92790 0.00011 -0.00001 0.00033 0.00032 1.92822 A19 1.91798 -0.00009 0.00015 -0.00105 -0.00088 1.91710 A20 1.97671 0.00005 -0.00107 0.00141 0.00034 1.97705 A21 1.88871 -0.00011 0.00021 -0.00144 -0.00124 1.88747 A22 1.93926 -0.00002 0.00006 0.00081 0.00086 1.94012 A23 1.88818 0.00017 0.00009 0.00057 0.00065 1.88884 A24 1.84912 0.00002 0.00064 -0.00036 0.00027 1.84940 A25 1.95721 0.00002 -0.00043 0.00003 -0.00037 1.95684 A26 1.91051 0.00019 0.00063 0.00142 0.00204 1.91255 A27 1.90245 -0.00008 -0.00040 0.00014 -0.00026 1.90218 A28 1.87634 -0.00007 -0.00062 0.00053 -0.00010 1.87624 A29 1.89679 -0.00003 0.00046 -0.00072 -0.00027 1.89652 A30 1.92038 -0.00004 0.00039 -0.00145 -0.00107 1.91931 A31 1.95029 -0.00001 -0.00051 -0.00022 -0.00070 1.94959 A32 1.95537 0.00008 0.00027 -0.00015 0.00010 1.95547 A33 1.88427 -0.00007 0.00021 -0.00016 0.00005 1.88432 A34 1.84758 -0.00002 0.00071 -0.00125 -0.00055 1.84703 A35 1.88157 0.00007 -0.00026 0.00164 0.00137 1.88294 A36 1.94411 -0.00004 -0.00045 0.00021 -0.00023 1.94387 A37 1.85094 -0.00032 0.00021 -0.00178 -0.00157 1.84937 A38 1.83022 -0.00056 0.00005 -0.00183 -0.00178 1.82843 A39 1.84862 -0.00015 -0.00010 -0.00077 -0.00087 1.84774 A40 1.88312 -0.00011 -0.00019 -0.00041 -0.00060 1.88253 A41 1.89885 0.00001 -0.00006 0.00003 -0.00003 1.89882 A42 1.86332 -0.00018 -0.00021 0.00016 -0.00005 1.86327 D1 0.96925 -0.00016 0.00008 -0.00276 -0.00268 0.96657 D2 3.02402 0.00007 0.00149 -0.00266 -0.00118 3.02285 D3 -1.13906 -0.00005 0.00159 -0.00417 -0.00257 -1.14164 D4 3.11453 -0.00017 -0.00046 -0.00285 -0.00331 3.11121 D5 -1.11389 0.00005 0.00095 -0.00275 -0.00181 -1.11569 D6 1.00621 -0.00007 0.00106 -0.00425 -0.00320 1.00301 D7 -1.10172 -0.00022 -0.00037 -0.00396 -0.00433 -1.10605 D8 0.95305 0.00000 0.00104 -0.00386 -0.00282 0.95023 D9 3.07315 -0.00012 0.00115 -0.00536 -0.00422 3.06893 D10 -1.02128 0.00006 0.00080 0.00337 0.00417 -1.01711 D11 3.11532 -0.00002 0.00073 0.00219 0.00292 3.11824 D12 1.04957 -0.00008 0.00079 0.00191 0.00270 1.05227 D13 -3.10975 0.00009 0.00115 0.00352 0.00467 -3.10508 D14 1.02685 0.00001 0.00109 0.00234 0.00342 1.03027 D15 -1.03891 -0.00005 0.00114 0.00206 0.00320 -1.03571 D16 1.06411 0.00007 0.00089 0.00403 0.00492 1.06903 D17 -1.08247 -0.00001 0.00083 0.00285 0.00367 -1.07880 D18 3.13496 -0.00007 0.00088 0.00257 0.00345 3.13841 D19 -3.03056 0.00002 -0.00008 -0.00156 -0.00164 -3.03220 D20 -0.89405 -0.00007 -0.00052 -0.00098 -0.00150 -0.89555 D21 1.19394 0.00004 -0.00004 -0.00073 -0.00077 1.19317 D22 -0.91493 -0.00013 -0.00128 -0.00146 -0.00275 -0.91768 D23 1.16593 -0.00008 -0.00192 0.00016 -0.00176 1.16417 D24 -3.01602 -0.00006 -0.00132 -0.00067 -0.00199 -3.01801 D25 -3.00993 -0.00010 -0.00255 -0.00087 -0.00343 -3.01335 D26 -0.92906 -0.00004 -0.00319 0.00074 -0.00244 -0.93150 D27 1.17217 -0.00003 -0.00258 -0.00009 -0.00267 1.16950 D28 1.18896 -0.00008 -0.00236 -0.00032 -0.00270 1.18627 D29 -3.01336 -0.00003 -0.00300 0.00130 -0.00171 -3.01507 D30 -0.91212 -0.00001 -0.00240 0.00047 -0.00194 -0.91406 D31 0.76858 -0.00001 -0.00068 -0.00308 -0.00374 0.76484 D32 2.88084 -0.00001 0.00019 -0.00373 -0.00355 2.87729 D33 -1.33317 -0.00003 -0.00063 -0.00271 -0.00335 -1.33652 D34 1.00987 -0.00004 -0.00030 -0.00221 -0.00251 1.00736 D35 -1.17038 0.00002 0.00030 -0.00351 -0.00322 -1.17359 D36 3.06823 0.00004 0.00001 -0.00296 -0.00295 3.06528 D37 3.06906 -0.00006 -0.00011 -0.00133 -0.00144 3.06762 D38 0.88881 0.00000 0.00050 -0.00263 -0.00214 0.88667 D39 -1.15577 0.00003 0.00021 -0.00208 -0.00187 -1.15764 D40 -1.06500 -0.00009 -0.00019 -0.00251 -0.00270 -1.06770 D41 3.03793 -0.00003 0.00041 -0.00381 -0.00340 3.03453 D42 0.99335 -0.00001 0.00013 -0.00326 -0.00313 0.99022 D43 -3.13388 -0.00006 0.00233 -0.01107 -0.00874 3.14056 D44 1.03947 -0.00027 0.00207 -0.01345 -0.01139 1.02809 D45 -1.08898 -0.00004 0.00215 -0.01071 -0.00857 -1.09755 D46 -0.96273 -0.00003 -0.00064 -0.00110 -0.00174 -0.96447 D47 1.10734 -0.00001 0.00009 -0.00293 -0.00284 1.10450 D48 -3.02891 -0.00006 -0.00017 -0.00287 -0.00304 -3.03195 D49 1.23891 -0.00004 -0.00186 0.00054 -0.00133 1.23758 D50 -2.97421 -0.00002 -0.00114 -0.00129 -0.00243 -2.97663 D51 -0.82727 -0.00007 -0.00139 -0.00123 -0.00263 -0.82989 D52 -3.02141 0.00006 -0.00102 0.00090 -0.00013 -3.02155 D53 -0.95134 0.00008 -0.00029 -0.00094 -0.00123 -0.95257 D54 1.19560 0.00003 -0.00055 -0.00088 -0.00143 1.19416 D55 1.50042 0.00003 0.00579 -0.00277 0.00303 1.50345 D56 -0.66829 0.00012 0.00635 -0.00308 0.00326 -0.66503 D57 -2.71511 -0.00007 0.00587 -0.00398 0.00188 -2.71324 D58 0.92094 0.00018 0.00131 0.00382 0.00513 0.92607 D59 -1.21221 0.00010 0.00084 0.00494 0.00577 -1.20644 D60 2.98873 0.00013 0.00112 0.00452 0.00564 2.99437 D61 -1.17987 -0.00002 0.00119 0.00171 0.00290 -1.17697 D62 2.97017 -0.00010 0.00072 0.00283 0.00354 2.97371 D63 0.88792 -0.00007 0.00100 0.00241 0.00341 0.89133 D64 3.02531 0.00008 0.00083 0.00354 0.00437 3.02969 D65 0.89216 0.00000 0.00036 0.00466 0.00502 0.89718 D66 -1.19009 0.00003 0.00065 0.00424 0.00489 -1.18520 D67 0.69115 -0.00001 0.01562 0.00092 0.01653 0.70768 D68 2.82126 0.00008 0.01509 0.00212 0.01722 2.83848 D69 -1.39911 -0.00001 0.01547 0.00076 0.01624 -1.38287 D70 1.12468 0.00010 -0.00354 0.01339 0.00984 1.13452 D71 -3.02861 0.00011 -0.00354 0.01221 0.00868 -3.01993 D72 -0.98806 0.00016 -0.00366 0.01355 0.00988 -0.97818 Item Value Threshold Converged? Maximum Force 0.000564 0.002500 YES RMS Force 0.000123 0.001667 YES Maximum Displacement 0.023889 0.010000 NO RMS Displacement 0.004563 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526122 0.000000 3 C 1.524041 2.521476 0.000000 4 C 2.522670 2.973712 1.546115 0.000000 5 C 2.529438 1.532207 2.960097 2.552709 0.000000 6 C 2.954025 2.545663 2.532288 1.548236 1.536276 7 O 2.422872 1.428943 3.771806 4.231541 2.370558 8 O 2.991261 2.423474 3.579406 2.979737 1.433100 9 O 1.424856 2.367889 2.448913 3.799965 3.744908 10 O 3.552788 2.961447 2.989409 2.467404 2.364141 11 O 2.344536 3.722264 1.425283 2.487694 4.264280 12 O 3.042639 3.644061 2.474473 1.415307 3.074002 13 H 1.099570 2.151785 2.133070 2.737444 2.788365 14 H 2.149769 1.098204 2.796844 3.405122 2.160460 15 H 2.147188 2.752014 1.100725 2.159537 3.296452 16 H 3.462349 3.945861 2.160220 1.102159 3.486683 17 H 3.467770 2.156114 3.922365 3.489917 1.098261 18 H 3.912650 3.472178 3.471669 2.157914 2.146427 19 H 2.434596 1.936887 3.905830 4.669133 3.195839 20 H 3.032830 2.392262 3.987658 3.710536 1.928098 21 H 1.931833 3.202874 2.521312 3.968891 4.441037 22 H 4.234274 3.858237 3.363029 2.665058 3.214687 23 H 3.205525 4.459479 1.964978 2.657608 4.822718 24 H 2.908854 3.265512 2.835579 1.937830 2.583613 6 7 8 9 10 6 C 0.000000 7 O 3.753427 0.000000 8 O 2.395420 2.705754 0.000000 9 O 4.255780 2.817731 4.262655 0.000000 10 O 1.426149 4.250019 3.605580 4.568318 0.000000 11 O 3.821508 4.765666 4.604759 2.776584 4.331405 12 O 2.445837 4.596717 2.795583 4.358579 3.696241 13 H 3.314109 2.626861 2.681619 2.072534 4.243730 14 H 2.848565 2.085806 3.364287 2.581693 2.700909 15 H 2.752772 4.094551 4.249040 2.695103 2.639668 16 H 2.163096 5.270646 3.980626 4.596115 2.671093 17 H 2.155485 2.663632 2.082056 4.517024 2.523354 18 H 1.099706 4.502520 2.545276 5.273338 2.094403 19 H 4.437440 0.972363 3.504953 2.321002 4.866192 20 H 3.204592 2.137667 0.975417 4.087187 4.277337 21 H 4.734106 3.714940 4.845959 0.971863 5.094781 22 H 1.955008 5.186017 4.315240 5.243903 0.969531 23 H 4.087222 5.611293 5.212237 3.667767 4.481035 24 H 2.433754 3.989454 1.945885 4.273050 3.821795 11 12 13 14 15 11 O 0.000000 12 O 2.900770 0.000000 13 H 2.571699 2.701078 0.000000 14 H 4.049909 4.374349 3.054838 0.000000 15 H 2.083458 3.388797 3.042689 2.574747 0.000000 16 H 2.785448 2.018868 3.747367 4.186976 2.444118 17 H 5.283108 4.070039 3.803161 2.431954 4.054699 18 H 4.624145 2.593142 4.067910 3.851542 3.769919 19 H 4.690004 5.036098 2.661009 2.412529 4.206001 20 H 4.935407 3.513135 2.629938 3.398927 4.659000 21 H 2.314588 4.419867 2.341039 3.440821 2.850377 22 H 4.547212 3.893269 4.891700 3.595532 2.948060 23 H 0.969294 3.121564 3.460850 4.686761 2.355526 24 H 3.437162 0.977072 2.386324 4.152973 3.773158 16 17 18 19 20 16 H 0.000000 17 H 4.292635 0.000000 18 H 2.523244 2.512239 0.000000 19 H 5.687264 3.581315 5.277294 0.000000 20 H 4.771985 2.412753 3.484668 2.899439 0.000000 21 H 4.641069 5.308832 5.722399 3.201750 4.736100 22 H 2.457207 3.399932 2.314611 5.774216 5.077151 23 H 2.552066 5.808828 4.789971 5.594895 5.665391 24 H 2.793267 3.559130 2.532520 4.507524 2.624369 21 22 23 24 21 H 0.000000 22 H 5.648739 0.000000 23 H 3.185097 4.488326 0.000000 24 H 4.484150 4.209647 3.860231 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128108 1.222959 -0.074586 2 6 0 1.182017 0.646790 0.455181 3 6 0 -1.323774 0.383091 0.358663 4 6 0 -1.170300 -1.073532 -0.136482 5 6 0 1.363355 -0.816786 0.039587 6 6 0 0.146266 -1.678190 0.409481 7 8 0 2.290760 1.360664 -0.095227 8 8 0 1.530991 -0.895292 -1.381508 9 8 0 -0.208382 2.562783 0.403578 10 8 0 0.146950 -1.761505 1.833195 11 8 0 -2.464152 1.050866 -0.175233 12 8 0 -1.243557 -1.196260 -1.544554 13 1 0 -0.100484 1.222780 -1.173808 14 1 0 1.184049 0.716358 1.551178 15 1 0 -1.365504 0.369209 1.458509 16 1 0 -2.011827 -1.662401 0.263291 17 1 0 2.249131 -1.224588 0.544834 18 1 0 0.280994 -2.668168 -0.050026 19 1 0 2.053906 2.302405 -0.045098 20 1 0 2.106623 -0.140494 -1.605935 21 1 0 -1.088671 2.884426 0.146374 22 1 0 -0.543776 -2.389624 2.094640 23 1 0 -3.259949 0.555321 0.071086 24 1 0 -0.342109 -1.041268 -1.888122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0086802 1.0021187 0.7142259 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.3475495812 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.146966154 A.U. after 13 cycles Convg = 0.4144D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000302203 RMS 0.000078579 Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.32D+01 RLast= 4.53D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00494 0.00557 0.00653 0.00838 0.01043 Eigenvalues --- 0.01227 0.01244 0.01348 0.01553 0.02289 Eigenvalues --- 0.02505 0.04482 0.04643 0.04780 0.04862 Eigenvalues --- 0.05154 0.05380 0.05685 0.05746 0.06033 Eigenvalues --- 0.06301 0.06961 0.07057 0.07254 0.07423 Eigenvalues --- 0.07576 0.08253 0.10084 0.11337 0.12487 Eigenvalues --- 0.15254 0.15727 0.16019 0.16149 0.16300 Eigenvalues --- 0.16563 0.17041 0.17250 0.17840 0.19873 Eigenvalues --- 0.20937 0.23931 0.26142 0.26697 0.27016 Eigenvalues --- 0.28106 0.30372 0.33733 0.34308 0.34373 Eigenvalues --- 0.34394 0.34536 0.34842 0.40592 0.41140 Eigenvalues --- 0.41319 0.41712 0.42400 0.43330 0.48947 Eigenvalues --- 0.50993 0.51318 0.51348 0.51505 0.51655 Eigenvalues --- 0.575951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.293 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22173 -0.06265 -0.07303 -0.06804 0.01037 DIIS coeff's: 0.01574 -0.01264 -0.02533 0.00364 -0.00978 Cosine: 0.893 > 0.500 Length: 2.431 GDIIS step was calculated using 10 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00819952 RMS(Int)= 0.00014177 Iteration 2 RMS(Cart)= 0.00013830 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88395 -0.00003 -0.00041 0.00005 -0.00035 2.88360 R2 2.88002 -0.00002 -0.00036 0.00032 -0.00003 2.87999 R3 2.69259 0.00006 -0.00024 0.00010 -0.00014 2.69245 R4 2.07789 0.00000 0.00021 -0.00007 0.00014 2.07803 R5 2.89545 0.00003 -0.00022 0.00050 0.00028 2.89573 R6 2.70031 -0.00001 0.00088 0.00045 0.00133 2.70164 R7 2.07531 -0.00001 -0.00025 -0.00002 -0.00027 2.07503 R8 2.92173 -0.00030 -0.00017 -0.00074 -0.00092 2.92082 R9 2.69339 0.00005 -0.00019 0.00009 -0.00009 2.69330 R10 2.08007 -0.00005 -0.00014 -0.00004 -0.00018 2.07989 R11 2.92574 0.00027 -0.00008 0.00076 0.00068 2.92642 R12 2.67454 -0.00028 -0.00048 -0.00016 -0.00064 2.67390 R13 2.08278 0.00006 -0.00015 0.00001 -0.00014 2.08264 R14 2.90314 0.00008 -0.00007 -0.00043 -0.00050 2.90264 R15 2.70817 -0.00025 -0.00097 0.00043 -0.00054 2.70762 R16 2.07541 0.00004 0.00020 0.00007 0.00026 2.07568 R17 2.69503 0.00019 0.00010 0.00044 0.00054 2.69557 R18 2.07814 0.00002 -0.00010 0.00001 -0.00009 2.07805 R19 1.83750 0.00011 0.00025 0.00020 0.00045 1.83795 R20 1.84327 0.00011 0.00095 0.00028 0.00123 1.84450 R21 1.83655 0.00003 0.00002 -0.00001 0.00002 1.83657 R22 1.83215 0.00004 -0.00002 -0.00003 -0.00005 1.83210 R23 1.83170 0.00006 0.00001 0.00009 0.00010 1.83180 R24 1.84640 -0.00019 0.00050 -0.00041 0.00009 1.84649 A1 1.94632 -0.00005 0.00049 0.00033 0.00082 1.94714 A2 1.86176 0.00004 -0.00045 0.00031 -0.00014 1.86162 A3 1.90223 -0.00001 0.00023 -0.00083 -0.00061 1.90162 A4 1.95907 -0.00001 0.00050 0.00012 0.00062 1.95970 A5 1.87948 0.00005 -0.00022 0.00014 -0.00009 1.87940 A6 1.91458 -0.00001 -0.00055 -0.00012 -0.00066 1.91391 A7 1.94773 0.00010 0.00028 0.00031 0.00056 1.94829 A8 1.92173 -0.00001 -0.00137 0.00028 -0.00110 1.92064 A9 1.90086 0.00001 0.00060 0.00044 0.00100 1.90187 A10 1.85552 -0.00003 -0.00107 -0.00011 -0.00118 1.85435 A11 1.90814 -0.00007 0.00189 -0.00057 0.00131 1.90945 A12 1.92979 0.00000 -0.00028 -0.00038 -0.00065 1.92914 A13 1.92865 0.00011 0.00033 0.00105 0.00138 1.93003 A14 1.83696 -0.00011 -0.00051 -0.00086 -0.00136 1.83560 A15 1.89731 0.00000 0.00081 -0.00026 0.00054 1.89785 A16 1.98325 0.00004 0.00038 0.00041 0.00080 1.98405 A17 1.88796 -0.00009 -0.00099 -0.00081 -0.00179 1.88617 A18 1.92822 0.00004 0.00004 0.00048 0.00052 1.92874 A19 1.91710 -0.00000 -0.00026 0.00045 0.00019 1.91729 A20 1.97705 -0.00006 0.00017 0.00073 0.00090 1.97795 A21 1.88747 -0.00002 -0.00041 -0.00099 -0.00139 1.88608 A22 1.94012 0.00005 -0.00000 -0.00078 -0.00080 1.93932 A23 1.88884 0.00006 0.00103 0.00016 0.00118 1.89002 A24 1.84940 -0.00002 -0.00045 0.00039 -0.00008 1.84932 A25 1.95684 -0.00010 0.00028 -0.00026 0.00001 1.95685 A26 1.91255 -0.00003 -0.00172 0.00071 -0.00100 1.91154 A27 1.90218 0.00002 0.00064 -0.00016 0.00046 1.90265 A28 1.87624 0.00008 0.00101 0.00012 0.00113 1.87737 A29 1.89652 0.00005 0.00050 -0.00064 -0.00014 1.89638 A30 1.91931 -0.00003 -0.00069 0.00023 -0.00047 1.91885 A31 1.94959 -0.00001 0.00043 -0.00018 0.00024 1.94983 A32 1.95547 -0.00001 -0.00025 0.00087 0.00062 1.95609 A33 1.88432 0.00007 -0.00034 0.00042 0.00007 1.88439 A34 1.84703 0.00005 -0.00065 0.00067 0.00002 1.84705 A35 1.88294 -0.00001 0.00087 -0.00077 0.00011 1.88305 A36 1.94387 -0.00009 0.00002 -0.00111 -0.00109 1.94278 A37 1.84937 -0.00011 -0.00125 -0.00005 -0.00131 1.84807 A38 1.82843 0.00003 -0.00515 0.00161 -0.00354 1.82490 A39 1.84774 0.00011 0.00045 0.00010 0.00055 1.84830 A40 1.88253 0.00004 0.00036 -0.00000 0.00036 1.88289 A41 1.89882 0.00008 0.00022 0.00047 0.00069 1.89951 A42 1.86327 -0.00007 -0.00094 -0.00088 -0.00181 1.86146 D1 0.96657 -0.00001 -0.00113 -0.00132 -0.00245 0.96411 D2 3.02285 0.00001 -0.00317 -0.00109 -0.00427 3.01858 D3 -1.14164 0.00001 -0.00401 -0.00111 -0.00512 -1.14675 D4 3.11121 -0.00003 -0.00052 -0.00076 -0.00128 3.10993 D5 -1.11569 -0.00001 -0.00256 -0.00053 -0.00309 -1.11879 D6 1.00301 -0.00001 -0.00340 -0.00055 -0.00394 0.99907 D7 -1.10605 -0.00003 -0.00128 -0.00117 -0.00246 -1.10851 D8 0.95023 -0.00002 -0.00333 -0.00094 -0.00427 0.94595 D9 3.06893 -0.00002 -0.00417 -0.00095 -0.00512 3.06381 D10 -1.01711 0.00001 0.00048 0.00243 0.00289 -1.01421 D11 3.11824 -0.00003 0.00013 0.00187 0.00200 3.12024 D12 1.05227 -0.00002 -0.00004 0.00190 0.00185 1.05412 D13 -3.10508 0.00001 0.00037 0.00171 0.00208 -3.10300 D14 1.03027 -0.00003 0.00003 0.00115 0.00118 1.03145 D15 -1.03571 -0.00002 -0.00015 0.00119 0.00104 -1.03467 D16 1.06903 0.00000 0.00089 0.00169 0.00258 1.07161 D17 -1.07880 -0.00004 0.00055 0.00113 0.00168 -1.07712 D18 3.13841 -0.00003 0.00037 0.00116 0.00154 3.13994 D19 -3.03220 -0.00001 0.00028 -0.00219 -0.00190 -3.03411 D20 -0.89555 -0.00006 0.00088 -0.00149 -0.00060 -0.89615 D21 1.19317 -0.00001 0.00056 -0.00131 -0.00075 1.19242 D22 -0.91768 -0.00003 0.00131 -0.00070 0.00061 -0.91707 D23 1.16417 -0.00001 0.00162 -0.00025 0.00137 1.16554 D24 -3.01801 -0.00005 0.00010 0.00037 0.00047 -3.01754 D25 -3.01335 -0.00005 0.00351 -0.00115 0.00236 -3.01099 D26 -0.93150 -0.00003 0.00381 -0.00069 0.00312 -0.92839 D27 1.16950 -0.00007 0.00230 -0.00007 0.00222 1.17172 D28 1.18627 0.00000 0.00342 -0.00033 0.00310 1.18937 D29 -3.01507 0.00002 0.00372 0.00012 0.00386 -3.01121 D30 -0.91406 -0.00002 0.00221 0.00074 0.00296 -0.91110 D31 0.76484 -0.00003 0.00030 -0.00415 -0.00388 0.76096 D32 2.87729 0.00006 -0.00086 -0.00369 -0.00453 2.87276 D33 -1.33652 -0.00004 0.00063 -0.00463 -0.00400 -1.34052 D34 1.00736 -0.00002 -0.00035 -0.00184 -0.00219 1.00517 D35 -1.17359 -0.00004 -0.00024 -0.00170 -0.00195 -1.17554 D36 3.06528 0.00003 0.00050 -0.00197 -0.00147 3.06381 D37 3.06762 -0.00005 -0.00051 -0.00194 -0.00244 3.06518 D38 0.88667 -0.00007 -0.00041 -0.00180 -0.00220 0.88447 D39 -1.15764 0.00000 0.00034 -0.00206 -0.00172 -1.15937 D40 -1.06770 -0.00004 -0.00092 -0.00164 -0.00256 -1.07026 D41 3.03453 -0.00006 -0.00081 -0.00150 -0.00232 3.03221 D42 0.99022 0.00002 -0.00007 -0.00177 -0.00184 0.98838 D43 3.14056 -0.00008 -0.00624 -0.01288 -0.01912 3.12144 D44 1.02809 -0.00017 -0.00653 -0.01384 -0.02037 1.00772 D45 -1.09755 -0.00011 -0.00555 -0.01344 -0.01899 -1.11653 D46 -0.96447 0.00004 0.00035 0.00020 0.00057 -0.96391 D47 1.10450 0.00009 -0.00036 0.00152 0.00117 1.10567 D48 -3.03195 0.00001 -0.00075 0.00098 0.00024 -3.03170 D49 1.23758 -0.00001 0.00038 0.00091 0.00129 1.23887 D50 -2.97663 0.00005 -0.00033 0.00223 0.00189 -2.97474 D51 -0.82989 -0.00003 -0.00072 0.00169 0.00097 -0.82892 D52 -3.02155 0.00003 0.00039 0.00105 0.00144 -3.02010 D53 -0.95257 0.00009 -0.00032 0.00236 0.00205 -0.95053 D54 1.19416 0.00001 -0.00071 0.00183 0.00112 1.19529 D55 1.50345 -0.00005 -0.00933 -0.00069 -0.01001 1.49344 D56 -0.66503 -0.00004 -0.00911 -0.00123 -0.01033 -0.67535 D57 -2.71324 -0.00012 -0.01001 -0.00124 -0.01127 -2.72450 D58 0.92607 -0.00007 -0.00070 0.00090 0.00022 0.92628 D59 -1.20644 -0.00008 -0.00021 -0.00049 -0.00069 -1.20713 D60 2.99437 0.00001 -0.00032 0.00083 0.00051 2.99488 D61 -1.17697 -0.00002 0.00060 0.00010 0.00071 -1.17626 D62 2.97371 -0.00003 0.00109 -0.00129 -0.00020 2.97351 D63 0.89133 0.00005 0.00097 0.00003 0.00101 0.89233 D64 3.02969 -0.00007 0.00060 0.00011 0.00071 3.03039 D65 0.89718 -0.00008 0.00109 -0.00129 -0.00020 0.89698 D66 -1.18520 0.00001 0.00097 0.00004 0.00101 -1.18419 D67 0.70768 -0.00015 -0.04158 -0.00227 -0.04383 0.66385 D68 2.83848 -0.00024 -0.04161 -0.00209 -0.04371 2.79476 D69 -1.38287 -0.00014 -0.04081 -0.00266 -0.04348 -1.42635 D70 1.13452 0.00009 0.00906 0.01049 0.01955 1.15407 D71 -3.01993 0.00011 0.00902 0.01121 0.02022 -2.99970 D72 -0.97818 0.00007 0.00968 0.01012 0.01980 -0.95838 Item Value Threshold Converged? Maximum Force 0.000302 0.002500 YES RMS Force 0.000079 0.001667 YES Maximum Displacement 0.058107 0.010000 NO RMS Displacement 0.008207 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525935 0.000000 3 C 1.524024 2.522008 0.000000 4 C 2.523461 2.974151 1.545631 0.000000 5 C 2.529888 1.532353 2.960216 2.552996 0.000000 6 C 2.954273 2.545575 2.532356 1.548593 1.536012 7 O 2.422355 1.429645 3.771893 4.231119 2.370183 8 O 2.991480 2.422508 3.578884 2.980586 1.432813 9 O 1.424781 2.367552 2.449349 3.800541 3.745045 10 O 3.553354 2.961916 2.991123 2.468449 2.364166 11 O 2.343266 3.721622 1.425233 2.487886 4.263652 12 O 3.045482 3.645243 2.474513 1.414968 3.074160 13 H 1.099645 2.151229 2.133046 2.739820 2.789568 14 H 2.150237 1.098059 2.800757 3.408524 2.161442 15 H 2.147507 2.754063 1.100631 2.157702 3.297368 16 H 3.462050 3.945864 2.158699 1.102084 3.487283 17 H 3.468367 2.156687 3.923009 3.490297 1.098400 18 H 3.913282 3.472176 3.471577 2.158245 2.146242 19 H 2.431309 1.936766 3.903995 4.666760 3.194802 20 H 2.998488 2.371992 3.956352 3.689139 1.925815 21 H 1.932154 3.202892 2.522614 3.970526 4.441732 22 H 4.244996 3.863614 3.378527 2.675265 3.213642 23 H 3.204771 4.460033 1.965430 2.650143 4.819045 24 H 2.904366 3.262020 2.829818 1.936326 2.583055 6 7 8 9 10 6 C 0.000000 7 O 3.753025 0.000000 8 O 2.395968 2.701891 0.000000 9 O 4.255505 2.818445 4.262747 0.000000 10 O 1.426435 4.251286 3.606040 4.567988 0.000000 11 O 3.821873 4.763611 4.602999 2.776299 4.333905 12 O 2.445195 4.596192 2.796830 4.361825 3.696183 13 H 3.315868 2.623548 2.682791 2.072054 4.245526 14 H 2.851044 2.085848 3.363800 2.580333 2.704243 15 H 2.752418 4.097482 4.249163 2.695669 2.641146 16 H 2.164239 5.270189 3.982271 4.595165 2.672429 17 H 2.155254 2.664493 2.081579 4.517218 2.523120 18 H 1.099656 4.501813 2.546672 5.273462 2.093851 19 H 4.436111 0.972600 3.499587 2.319998 4.867619 20 H 3.197826 2.119887 0.976067 4.053204 4.273237 21 H 4.734906 3.714812 4.846463 0.971873 5.095803 22 H 1.955482 5.189971 4.314240 5.255497 0.969504 23 H 4.083752 5.609790 5.203152 3.672933 4.485364 24 H 2.434673 3.983588 1.947291 4.268481 3.822558 11 12 13 14 15 11 O 0.000000 12 O 2.901003 0.000000 13 H 2.569330 2.706259 0.000000 14 H 4.052770 4.377603 3.054709 0.000000 15 H 2.083709 3.387518 3.042896 2.580967 0.000000 16 H 2.785305 2.018463 3.749033 4.190125 2.440076 17 H 5.283069 4.069838 3.804269 2.432646 4.056443 18 H 4.624459 2.592075 4.070428 3.853619 3.769081 19 H 4.685195 5.033173 2.653016 2.413274 4.208160 20 H 4.897181 3.491108 2.590331 3.383784 4.633229 21 H 2.315272 4.424154 2.340618 3.440792 2.851368 22 H 4.565612 3.898772 4.902337 3.604766 2.964845 23 H 0.969346 3.106681 3.454207 4.695203 2.363218 24 H 3.429781 0.977121 2.383024 4.151505 3.768021 16 17 18 19 20 16 H 0.000000 17 H 4.293465 0.000000 18 H 2.524995 2.511624 0.000000 19 H 5.684773 3.582505 5.275607 0.000000 20 H 4.753329 2.427301 3.487333 2.872891 0.000000 21 H 4.641201 5.309568 5.723612 3.198941 4.698945 22 H 2.469928 3.393857 2.307519 5.780654 5.071857 23 H 2.544782 5.807097 4.783550 5.592486 5.623157 24 H 2.793729 3.559546 2.536697 4.497865 2.602060 21 22 23 24 21 H 0.000000 22 H 5.663673 0.000000 23 H 3.191700 4.509418 0.000000 24 H 4.479794 4.214368 3.841077 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053030 1.229075 -0.071314 2 6 0 1.264838 0.465474 0.454908 3 6 0 -1.253095 0.572786 0.359931 4 6 0 -1.315815 -0.889881 -0.135697 5 6 0 1.228537 -1.008486 0.037495 6 6 0 -0.101291 -1.681955 0.408077 7 8 0 2.465183 1.008838 -0.099900 8 8 0 1.382186 -1.107631 -1.383602 9 8 0 0.171194 2.564817 0.410174 10 8 0 -0.110772 -1.767111 1.831937 11 8 0 -2.281549 1.402602 -0.173901 12 8 0 -1.408049 -1.001071 -1.543271 13 1 0 0.080151 1.228330 -1.170624 14 1 0 1.281626 0.533989 1.550699 15 1 0 -1.297572 0.562812 1.459619 16 1 0 -2.234751 -1.347467 0.265255 17 1 0 2.045389 -1.543173 0.540830 18 1 0 -0.113989 -2.680594 -0.052142 19 1 0 2.366918 1.975276 -0.052025 20 1 0 2.033063 -0.416022 -1.608861 21 1 0 -0.651676 3.013980 0.153904 22 1 0 -0.875583 -2.302674 2.093037 23 1 0 -3.142442 1.020655 0.055470 24 1 0 -0.493909 -0.970754 -1.887064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0083336 1.0025243 0.7143074 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.4086837464 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147042786 A.U. after 12 cycles Convg = 0.3865D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000464791 RMS 0.000107096 Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.55D+00 RLast= 9.36D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00401 0.00551 0.00655 0.00953 0.01055 Eigenvalues --- 0.01130 0.01320 0.01378 0.01471 0.02295 Eigenvalues --- 0.02489 0.04477 0.04650 0.04784 0.04861 Eigenvalues --- 0.05074 0.05385 0.05706 0.05825 0.06062 Eigenvalues --- 0.06311 0.06974 0.07146 0.07260 0.07488 Eigenvalues --- 0.07520 0.08235 0.10031 0.11343 0.12519 Eigenvalues --- 0.15459 0.15744 0.15926 0.16031 0.16350 Eigenvalues --- 0.16589 0.16939 0.17338 0.17848 0.20430 Eigenvalues --- 0.21829 0.24124 0.26183 0.26616 0.27297 Eigenvalues --- 0.28134 0.30340 0.33717 0.34317 0.34388 Eigenvalues --- 0.34403 0.34544 0.34853 0.40721 0.41137 Eigenvalues --- 0.41234 0.41748 0.42841 0.43364 0.48774 Eigenvalues --- 0.50871 0.51281 0.51347 0.51506 0.51601 Eigenvalues --- 0.574001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.63622 -0.10137 0.10650 -0.09072 0.03297 DIIS coeff's: -0.00632 0.04244 -0.03397 0.02461 0.01009 DIIS coeff's: -0.06598 0.00337 0.28931 -0.03467 0.10235 DIIS coeff's: 0.07515 0.00212 0.00155 0.00637 Cosine: 0.853 > 0.500 Length: 41.399 GDIIS step was calculated using 19 of the last 19 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.02918811 RMS(Int)= 0.00224390 Iteration 2 RMS(Cart)= 0.00212962 RMS(Int)= 0.00004192 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00004165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88360 -0.00003 0.00036 -0.00003 0.00031 2.88391 R2 2.87999 -0.00019 0.00051 -0.00011 0.00040 2.88039 R3 2.69245 0.00004 0.00032 0.00001 0.00033 2.69277 R4 2.07803 0.00002 -0.00043 0.00004 -0.00039 2.07764 R5 2.89573 0.00013 -0.00026 0.00006 -0.00023 2.89550 R6 2.70164 -0.00005 -0.00224 0.00004 -0.00220 2.69944 R7 2.07503 -0.00005 0.00061 -0.00002 0.00058 2.07561 R8 2.92082 -0.00005 -0.00116 -0.00004 -0.00118 2.91964 R9 2.69330 0.00001 -0.00022 0.00005 -0.00017 2.69313 R10 2.07989 0.00007 -0.00001 0.00002 0.00001 2.07990 R11 2.92642 -0.00017 0.00067 -0.00014 0.00055 2.92697 R12 2.67390 0.00011 -0.00003 -0.00000 -0.00003 2.67387 R13 2.08264 0.00006 0.00125 0.00003 0.00129 2.08392 R14 2.90264 0.00031 0.00177 0.00002 0.00179 2.90444 R15 2.70762 0.00034 -0.00190 0.00008 -0.00182 2.70580 R16 2.07568 -0.00006 0.00018 -0.00003 0.00015 2.07583 R17 2.69557 0.00015 -0.00031 0.00005 -0.00026 2.69531 R18 2.07805 -0.00002 0.00116 -0.00001 0.00115 2.07920 R19 1.83795 -0.00003 -0.00003 -0.00001 -0.00003 1.83791 R20 1.84450 -0.00010 -0.00096 0.00001 -0.00095 1.84355 R21 1.83657 0.00002 -0.00011 -0.00001 -0.00012 1.83646 R22 1.83210 0.00003 0.00012 -0.00000 0.00012 1.83221 R23 1.83180 -0.00001 0.00001 -0.00000 0.00001 1.83180 R24 1.84649 -0.00004 -0.00109 -0.00003 -0.00112 1.84537 A1 1.94714 -0.00002 -0.00183 0.00000 -0.00173 1.94541 A2 1.86162 0.00008 -0.00050 -0.00000 -0.00048 1.86114 A3 1.90162 -0.00001 0.00104 0.00002 0.00105 1.90267 A4 1.95970 -0.00009 -0.00217 -0.00000 -0.00215 1.95754 A5 1.87940 0.00004 0.00218 -0.00004 0.00210 1.88150 A6 1.91391 -0.00000 0.00128 0.00002 0.00130 1.91521 A7 1.94829 0.00004 -0.00073 0.00001 -0.00055 1.94775 A8 1.92064 -0.00007 0.00174 -0.00008 0.00168 1.92232 A9 1.90187 -0.00001 -0.00185 0.00005 -0.00174 1.90013 A10 1.85435 0.00003 0.00433 0.00009 0.00442 1.85877 A11 1.90945 -0.00008 -0.00334 -0.00019 -0.00351 1.90594 A12 1.92914 0.00008 -0.00029 0.00012 -0.00024 1.92890 A13 1.93003 0.00009 0.00080 -0.00002 0.00089 1.93092 A14 1.83560 0.00003 0.00126 0.00010 0.00132 1.83692 A15 1.89785 -0.00010 -0.00092 -0.00011 -0.00105 1.89680 A16 1.98405 -0.00007 -0.00032 -0.00003 -0.00038 1.98367 A17 1.88617 0.00002 -0.00068 0.00004 -0.00065 1.88553 A18 1.92874 0.00001 -0.00016 0.00001 -0.00013 1.92861 A19 1.91729 0.00002 0.00106 0.00005 0.00124 1.91853 A20 1.97795 0.00008 -0.00707 0.00006 -0.00709 1.97086 A21 1.88608 -0.00002 0.00032 -0.00010 0.00011 1.88619 A22 1.93932 -0.00004 0.00262 0.00009 0.00273 1.94204 A23 1.89002 -0.00002 -0.00200 -0.00000 -0.00197 1.88804 A24 1.84932 -0.00003 0.00525 -0.00011 0.00517 1.85449 A25 1.95685 -0.00017 -0.00222 -0.00009 -0.00223 1.95462 A26 1.91154 -0.00014 -0.00105 0.00001 -0.00110 1.91044 A27 1.90265 0.00011 -0.00140 0.00005 -0.00131 1.90134 A28 1.87737 0.00026 0.00469 0.00007 0.00475 1.88212 A29 1.89638 -0.00003 -0.00133 -0.00003 -0.00129 1.89509 A30 1.91885 -0.00004 0.00127 -0.00001 0.00129 1.92013 A31 1.94983 0.00002 0.00329 -0.00007 0.00333 1.95316 A32 1.95609 -0.00008 -0.00184 0.00003 -0.00179 1.95430 A33 1.88439 -0.00004 -0.00047 -0.00001 -0.00049 1.88391 A34 1.84705 0.00008 0.00097 0.00014 0.00107 1.84812 A35 1.88305 0.00001 -0.00047 -0.00014 -0.00065 1.88239 A36 1.94278 0.00002 -0.00148 0.00005 -0.00140 1.94138 A37 1.84807 0.00010 -0.00098 0.00012 -0.00086 1.84721 A38 1.82490 0.00046 0.00440 -0.00012 0.00429 1.82918 A39 1.84830 0.00011 0.00041 0.00003 0.00044 1.84874 A40 1.88289 0.00001 0.00066 -0.00007 0.00059 1.88348 A41 1.89951 -0.00004 0.00005 0.00000 0.00005 1.89956 A42 1.86146 0.00024 0.00231 0.00009 0.00240 1.86385 D1 0.96411 0.00007 0.00732 0.00000 0.00732 0.97143 D2 3.01858 0.00009 0.01348 0.00007 0.01356 3.03214 D3 -1.14675 0.00014 0.01300 0.00020 0.01321 -1.13354 D4 3.10993 -0.00001 0.00331 -0.00000 0.00329 3.11322 D5 -1.11879 0.00001 0.00947 0.00006 0.00953 -1.10926 D6 0.99907 0.00007 0.00899 0.00020 0.00918 1.00825 D7 -1.10851 0.00003 0.00510 0.00003 0.00511 -1.10340 D8 0.94595 0.00005 0.01126 0.00010 0.01135 0.95730 D9 3.06381 0.00010 0.01078 0.00023 0.01100 3.07481 D10 -1.01421 0.00000 -0.00241 0.00007 -0.00241 -1.01662 D11 3.12024 0.00001 -0.00331 0.00006 -0.00329 3.11695 D12 1.05412 0.00002 -0.00333 0.00004 -0.00332 1.05080 D13 -3.10300 -0.00002 0.00082 0.00008 0.00088 -3.10212 D14 1.03145 -0.00001 -0.00008 0.00006 0.00000 1.03145 D15 -1.03467 0.00000 -0.00010 0.00005 -0.00003 -1.03470 D16 1.07161 0.00001 -0.00086 0.00007 -0.00081 1.07080 D17 -1.07712 0.00002 -0.00176 0.00006 -0.00169 -1.07881 D18 3.13994 0.00003 -0.00178 0.00005 -0.00172 3.13822 D19 -3.03411 -0.00000 -0.00171 -0.00000 -0.00173 -3.03584 D20 -0.89615 -0.00003 -0.00553 -0.00000 -0.00552 -0.90167 D21 1.19242 -0.00004 -0.00334 -0.00004 -0.00339 1.18903 D22 -0.91707 -0.00002 -0.00352 -0.00007 -0.00362 -0.92069 D23 1.16554 0.00011 0.00023 -0.00004 0.00018 1.16572 D24 -3.01754 0.00005 0.00031 -0.00002 0.00029 -3.01725 D25 -3.01099 0.00002 -0.00810 -0.00004 -0.00813 -3.01912 D26 -0.92839 0.00015 -0.00435 -0.00001 -0.00433 -0.93272 D27 1.17172 0.00008 -0.00427 0.00001 -0.00423 1.16749 D28 1.18937 -0.00005 -0.00830 -0.00013 -0.00849 1.18089 D29 -3.01121 0.00007 -0.00456 -0.00010 -0.00469 -3.01589 D30 -0.91110 0.00001 -0.00448 -0.00008 -0.00458 -0.91568 D31 0.76096 0.00003 0.00102 -0.00029 0.00077 0.76173 D32 2.87276 0.00006 0.00402 -0.00026 0.00374 2.87650 D33 -1.34052 0.00003 0.00240 -0.00038 0.00200 -1.33852 D34 1.00517 0.00001 -0.00513 0.00005 -0.00509 1.00009 D35 -1.17554 -0.00001 -0.00425 -0.00015 -0.00439 -1.17994 D36 3.06381 -0.00002 -0.00676 0.00002 -0.00670 3.05711 D37 3.06518 0.00007 -0.00316 0.00015 -0.00303 3.06215 D38 0.88447 0.00005 -0.00228 -0.00006 -0.00234 0.88213 D39 -1.15937 0.00005 -0.00479 0.00012 -0.00464 -1.16400 D40 -1.07026 0.00006 -0.00406 0.00017 -0.00393 -1.07418 D41 3.03221 0.00004 -0.00319 -0.00004 -0.00324 3.02898 D42 0.98838 0.00004 -0.00569 0.00014 -0.00554 0.98284 D43 3.12144 -0.00005 0.00149 -0.00091 0.00062 3.12206 D44 1.00772 -0.00015 -0.00018 -0.00094 -0.00115 1.00657 D45 -1.11653 -0.00014 0.00103 -0.00097 0.00006 -1.11647 D46 -0.96391 0.00001 0.00733 -0.00014 0.00713 -0.95678 D47 1.10567 0.00006 0.00954 0.00001 0.00954 1.11521 D48 -3.03170 0.00001 0.00626 0.00008 0.00629 -3.02541 D49 1.23887 0.00009 0.00083 0.00004 0.00085 1.23972 D50 -2.97474 0.00015 0.00304 0.00019 0.00326 -2.97148 D51 -0.82892 0.00009 -0.00024 0.00025 0.00001 -0.82891 D52 -3.02010 0.00003 0.00752 -0.00005 0.00745 -3.01265 D53 -0.95053 0.00008 0.00974 0.00010 0.00986 -0.94067 D54 1.19529 0.00003 0.00645 0.00017 0.00661 1.20190 D55 1.49344 0.00015 0.10993 0.00003 0.10996 1.60339 D56 -0.67535 0.00010 0.11188 -0.00016 0.11156 -0.56379 D57 -2.72450 0.00016 0.10942 -0.00014 0.10944 -2.61506 D58 0.92628 -0.00000 -0.00351 0.00012 -0.00337 0.92292 D59 -1.20713 0.00004 -0.00390 0.00003 -0.00383 -1.21096 D60 2.99488 -0.00003 -0.00244 -0.00003 -0.00243 2.99245 D61 -1.17626 0.00010 -0.00386 0.00012 -0.00377 -1.18004 D62 2.97351 0.00014 -0.00426 0.00003 -0.00423 2.96927 D63 0.89233 0.00007 -0.00280 -0.00003 -0.00284 0.88950 D64 3.03039 0.00001 -0.00735 0.00011 -0.00727 3.02313 D65 0.89698 0.00005 -0.00775 0.00002 -0.00773 0.88925 D66 -1.18419 -0.00001 -0.00629 -0.00003 -0.00633 -1.19052 D67 0.66385 0.00040 0.16909 -0.00011 0.16896 0.83281 D68 2.79476 0.00028 0.16863 -0.00018 0.16852 2.96328 D69 -1.42635 0.00038 0.17069 -0.00018 0.17046 -1.25589 D70 1.15407 -0.00000 -0.01126 0.00039 -0.01093 1.14314 D71 -2.99970 0.00003 -0.00767 0.00042 -0.00720 -3.00690 D72 -0.95838 0.00009 -0.00845 0.00036 -0.00808 -0.96646 Item Value Threshold Converged? Maximum Force 0.000465 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.227393 0.010000 NO RMS Displacement 0.029073 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526099 0.000000 3 C 1.524237 2.520835 0.000000 4 C 2.523897 2.974574 1.545009 0.000000 5 C 2.529454 1.532231 2.961898 2.556901 0.000000 6 C 2.953430 2.544347 2.533191 1.548885 1.536962 7 O 2.422977 1.428482 3.771897 4.237105 2.373089 8 O 2.989349 2.420693 3.583059 2.991822 1.431849 9 O 1.424955 2.367401 2.447904 3.799684 3.744667 10 O 3.558350 2.963770 2.995981 2.467102 2.365784 11 O 2.344551 3.721732 1.425142 2.486975 4.265520 12 O 3.041470 3.647526 2.468203 1.414951 3.081610 13 H 1.099440 2.151993 2.134653 2.741937 2.787445 14 H 2.149326 1.098367 2.791567 3.398383 2.158981 15 H 2.146919 2.750025 1.100637 2.156678 3.298380 16 H 3.462782 3.943784 2.158735 1.102764 3.489602 17 H 3.467528 2.155675 3.922898 3.492344 1.098482 18 H 3.911300 3.471465 3.471999 2.158579 2.147027 19 H 2.431824 1.935145 3.901714 4.670727 3.196870 20 H 3.124833 2.438507 4.072354 3.779406 1.927636 21 H 1.932569 3.203058 2.523199 3.970620 4.441841 22 H 4.245631 3.863179 3.377956 2.669075 3.215832 23 H 3.205832 4.459341 1.965386 2.648811 4.821094 24 H 2.973655 3.308353 2.875790 1.937527 2.588446 6 7 8 9 10 6 C 0.000000 7 O 3.754887 0.000000 8 O 2.400140 2.706986 0.000000 9 O 4.255006 2.813698 4.259289 0.000000 10 O 1.426299 4.250941 3.608614 4.574240 0.000000 11 O 3.822102 4.766146 4.608117 2.775775 4.337922 12 O 2.447705 4.609052 2.815175 4.355971 3.696544 13 H 3.313368 2.630614 2.679106 2.072974 4.248071 14 H 2.842400 2.084907 3.361025 2.582902 2.698095 15 H 2.754762 4.090601 4.251998 2.692843 2.648514 16 H 2.163515 5.273251 3.994934 4.593808 2.665021 17 H 2.155189 2.665149 2.081718 4.516227 2.520550 18 H 1.100265 4.505788 2.550686 5.272178 2.093227 19 H 4.436223 0.972582 3.505083 2.313090 4.865501 20 H 3.221352 2.175412 0.975565 4.176843 4.282501 21 H 4.735565 3.711121 4.843437 0.971811 5.104169 22 H 1.955804 5.188817 4.318559 5.256925 0.969565 23 H 4.084206 5.611630 5.210181 3.671972 4.488067 24 H 2.403975 4.049483 1.962000 4.344266 3.798957 11 12 13 14 15 11 O 0.000000 12 O 2.891024 0.000000 13 H 2.573430 2.703659 0.000000 14 H 4.045699 4.371124 3.054840 0.000000 15 H 2.083541 3.382649 3.043449 2.567182 0.000000 16 H 2.786822 2.022786 3.753393 4.174518 2.437272 17 H 5.283468 4.078374 3.802679 2.429976 4.054678 18 H 4.623651 2.595077 4.065606 3.847008 3.772281 19 H 4.686255 5.043842 2.663367 2.410872 4.197224 20 H 5.036982 3.599406 2.741792 3.427555 4.727256 21 H 2.316256 4.415944 2.340707 3.442591 2.852420 22 H 4.563347 3.894646 4.901115 3.595477 2.967411 23 H 0.969349 3.097006 3.458342 4.685320 2.363049 24 H 3.487985 0.976529 2.468983 4.182854 3.801311 16 17 18 19 20 16 H 0.000000 17 H 4.292541 0.000000 18 H 2.526548 2.513752 0.000000 19 H 5.685451 3.582275 5.278026 0.000000 20 H 4.835236 2.362953 3.479122 2.958299 0.000000 21 H 4.642409 5.309128 5.722864 3.193550 4.835843 22 H 2.456181 3.394433 2.309739 5.776429 5.084695 23 H 2.545987 5.807175 4.783518 5.592219 5.755403 24 H 2.780133 3.552783 2.467023 4.577583 2.727093 21 22 23 24 21 H 0.000000 22 H 5.666893 0.000000 23 H 3.192939 4.505649 0.000000 24 H 4.558651 4.176185 3.882391 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120635 1.224591 -0.078094 2 6 0 1.185413 0.639830 0.452257 3 6 0 -1.321674 0.394042 0.358930 4 6 0 -1.181673 -1.064854 -0.130021 5 6 0 1.358547 -0.824179 0.034603 6 6 0 0.135645 -1.677420 0.407083 7 8 0 2.299011 1.351000 -0.090606 8 8 0 1.529036 -0.898250 -1.385129 9 8 0 -0.191407 2.564992 0.400249 10 8 0 0.141036 -1.767144 1.830547 11 8 0 -2.458065 1.069143 -0.173878 12 8 0 -1.267355 -1.185063 -1.537250 13 1 0 -0.093317 1.223623 -1.177194 14 1 0 1.184443 0.705016 1.548687 15 1 0 -1.360811 0.382483 1.458811 16 1 0 -2.023976 -1.645780 0.281246 17 1 0 2.241181 -1.237496 0.541347 18 1 0 0.261988 -2.667881 -0.055094 19 1 0 2.063471 2.293160 -0.037949 20 1 0 2.200064 -0.220797 -1.591300 21 1 0 -1.067797 2.894908 0.140417 22 1 0 -0.545708 -2.399611 2.092126 23 1 0 -3.256127 0.571196 0.060180 24 1 0 -0.355201 -1.128302 -1.881286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0083619 1.0008603 0.7122891 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 852.8377406467 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.146344094 A.U. after 12 cycles Convg = 0.4613D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002514562 RMS 0.000606015 Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.35D-01 RLast= 3.54D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00391 0.00536 0.00637 0.00899 0.01025 Eigenvalues --- 0.01155 0.01286 0.01344 0.01449 0.02289 Eigenvalues --- 0.02467 0.04514 0.04667 0.04781 0.04865 Eigenvalues --- 0.05063 0.05376 0.05718 0.05900 0.06046 Eigenvalues --- 0.06301 0.06968 0.07142 0.07258 0.07485 Eigenvalues --- 0.07539 0.08257 0.10125 0.11367 0.12457 Eigenvalues --- 0.15548 0.15786 0.15947 0.16298 0.16475 Eigenvalues --- 0.16665 0.17126 0.17271 0.18243 0.20507 Eigenvalues --- 0.22703 0.24127 0.26184 0.26629 0.27334 Eigenvalues --- 0.28064 0.30307 0.33762 0.34334 0.34389 Eigenvalues --- 0.34402 0.34554 0.34849 0.40211 0.41081 Eigenvalues --- 0.41243 0.41715 0.43128 0.43231 0.48858 Eigenvalues --- 0.50940 0.51306 0.51354 0.51513 0.51575 Eigenvalues --- 0.583951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.07003 0.57167 0.35830 Cosine: 0.999 > 0.840 Length: 1.012 GDIIS step was calculated using 3 of the last 20 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.01463881 RMS(Int)= 0.00052652 Iteration 2 RMS(Cart)= 0.00049815 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88391 -0.00022 -0.00009 -0.00023 -0.00032 2.88359 R2 2.88039 -0.00012 -0.00021 -0.00013 -0.00034 2.88005 R3 2.69277 0.00038 -0.00015 0.00005 -0.00009 2.69268 R4 2.07764 -0.00020 0.00018 -0.00002 0.00016 2.07780 R5 2.89550 -0.00019 0.00007 0.00025 0.00032 2.89582 R6 2.69944 -0.00004 0.00091 0.00038 0.00129 2.70073 R7 2.07561 0.00017 -0.00026 -0.00008 -0.00034 2.07527 R8 2.91964 0.00004 0.00083 -0.00044 0.00038 2.92003 R9 2.69313 0.00005 0.00011 -0.00002 0.00010 2.69323 R10 2.07990 0.00017 0.00003 0.00002 0.00005 2.07995 R11 2.92697 -0.00022 -0.00044 0.00001 -0.00043 2.92654 R12 2.67387 0.00125 0.00015 0.00012 0.00027 2.67414 R13 2.08392 0.00002 -0.00067 -0.00004 -0.00070 2.08322 R14 2.90444 -0.00156 -0.00087 0.00004 -0.00082 2.90361 R15 2.70580 -0.00032 0.00110 0.00009 0.00118 2.70699 R16 2.07583 -0.00000 -0.00014 -0.00005 -0.00019 2.07564 R17 2.69531 -0.00038 0.00003 0.00025 0.00027 2.69559 R18 2.07920 -0.00009 -0.00060 -0.00013 -0.00073 2.07847 R19 1.83791 -0.00020 -0.00008 0.00008 0.00001 1.83792 R20 1.84355 -0.00115 0.00026 -0.00005 0.00021 1.84376 R21 1.83646 -0.00004 0.00006 -0.00000 0.00006 1.83651 R22 1.83221 -0.00005 -0.00005 -0.00003 -0.00008 1.83213 R23 1.83180 0.00005 -0.00002 0.00000 -0.00002 1.83178 R24 1.84537 -0.00027 0.00059 -0.00011 0.00047 1.84584 A1 1.94541 0.00027 0.00076 -0.00019 0.00058 1.94599 A2 1.86114 -0.00023 0.00029 0.00038 0.00067 1.86181 A3 1.90267 -0.00009 -0.00044 -0.00023 -0.00067 1.90200 A4 1.95754 0.00019 0.00103 -0.00008 0.00095 1.95849 A5 1.88150 -0.00033 -0.00112 0.00008 -0.00104 1.88046 A6 1.91521 0.00019 -0.00056 0.00003 -0.00053 1.91468 A7 1.94775 -0.00032 0.00018 -0.00021 -0.00002 1.94772 A8 1.92232 0.00038 -0.00068 0.00017 -0.00051 1.92181 A9 1.90013 0.00026 0.00073 0.00038 0.00111 1.90124 A10 1.85877 -0.00019 -0.00215 0.00003 -0.00212 1.85665 A11 1.90594 0.00006 0.00163 -0.00030 0.00132 1.90726 A12 1.92890 -0.00021 0.00026 -0.00009 0.00017 1.92907 A13 1.93092 -0.00073 -0.00077 0.00058 -0.00019 1.93073 A14 1.83692 0.00033 -0.00043 0.00001 -0.00042 1.83651 A15 1.89680 0.00027 0.00046 -0.00017 0.00028 1.89708 A16 1.98367 -0.00003 0.00004 0.00012 0.00016 1.98383 A17 1.88553 0.00036 0.00072 -0.00078 -0.00006 1.88547 A18 1.92861 -0.00021 -0.00004 0.00026 0.00023 1.92884 A19 1.91853 0.00033 -0.00071 -0.00005 -0.00076 1.91778 A20 1.97086 -0.00091 0.00364 0.00055 0.00420 1.97506 A21 1.88619 0.00025 0.00023 -0.00042 -0.00019 1.88600 A22 1.94204 0.00062 -0.00131 -0.00017 -0.00148 1.94056 A23 1.88804 -0.00068 0.00082 0.00019 0.00101 1.88905 A24 1.85449 0.00037 -0.00278 -0.00013 -0.00290 1.85158 A25 1.95462 0.00076 0.00120 -0.00013 0.00108 1.95570 A26 1.91044 0.00148 0.00080 -0.00015 0.00065 1.91110 A27 1.90134 -0.00066 0.00061 0.00024 0.00085 1.90219 A28 1.88212 -0.00251 -0.00280 -0.00039 -0.00320 1.87892 A29 1.89509 0.00043 0.00073 0.00045 0.00117 1.89626 A30 1.92013 0.00050 -0.00060 -0.00002 -0.00061 1.91952 A31 1.95316 -0.00042 -0.00185 -0.00020 -0.00204 1.95111 A32 1.95430 -0.00018 0.00084 -0.00006 0.00078 1.95508 A33 1.88391 0.00046 0.00025 -0.00009 0.00015 1.88406 A34 1.84812 0.00046 -0.00058 0.00010 -0.00048 1.84763 A35 1.88239 -0.00029 0.00033 0.00033 0.00066 1.88306 A36 1.94138 -0.00005 0.00098 -0.00007 0.00092 1.94230 A37 1.84721 0.00018 0.00073 -0.00024 0.00049 1.84770 A38 1.82918 0.00119 -0.00158 0.00014 -0.00144 1.82774 A39 1.84874 -0.00004 -0.00035 0.00039 0.00003 1.84877 A40 1.88348 -0.00028 -0.00039 -0.00002 -0.00042 1.88306 A41 1.89956 0.00004 -0.00017 0.00005 -0.00012 1.89944 A42 1.86385 0.00147 -0.00092 0.00034 -0.00057 1.86328 D1 0.97143 -0.00030 -0.00345 0.00010 -0.00335 0.96809 D2 3.03214 -0.00049 -0.00644 0.00012 -0.00632 3.02582 D3 -1.13354 -0.00034 -0.00608 0.00036 -0.00572 -1.13926 D4 3.11322 -0.00005 -0.00151 0.00013 -0.00138 3.11185 D5 -1.10926 -0.00024 -0.00451 0.00015 -0.00435 -1.11361 D6 1.00825 -0.00009 -0.00414 0.00039 -0.00375 1.00450 D7 -1.10340 0.00000 -0.00225 0.00026 -0.00199 -1.10539 D8 0.95730 -0.00019 -0.00524 0.00028 -0.00496 0.95234 D9 3.07481 -0.00004 -0.00488 0.00052 -0.00436 3.07045 D10 -1.01662 -0.00017 0.00070 0.00026 0.00096 -1.01566 D11 3.11695 0.00008 0.00136 -0.00022 0.00114 3.11809 D12 1.05080 0.00001 0.00141 -0.00045 0.00096 1.05175 D13 -3.10212 -0.00019 -0.00091 -0.00003 -0.00094 -3.10306 D14 1.03145 0.00005 -0.00025 -0.00052 -0.00077 1.03069 D15 -1.03470 -0.00001 -0.00020 -0.00075 -0.00095 -1.03565 D16 1.07080 -0.00034 -0.00010 -0.00008 -0.00017 1.07062 D17 -1.07881 -0.00009 0.00056 -0.00056 0.00000 -1.07881 D18 3.13822 -0.00015 0.00061 -0.00079 -0.00018 3.13804 D19 -3.03584 -0.00019 0.00133 -0.00140 -0.00007 -3.03591 D20 -0.90167 0.00010 0.00311 -0.00144 0.00167 -0.90000 D21 1.18903 -0.00006 0.00199 -0.00137 0.00062 1.18965 D22 -0.92069 0.00036 0.00183 -0.00083 0.00100 -0.91969 D23 1.16572 -0.00133 -0.00038 -0.00150 -0.00188 1.16384 D24 -3.01725 -0.00022 -0.00025 -0.00146 -0.00172 -3.01897 D25 -3.01912 0.00019 0.00390 -0.00094 0.00297 -3.01616 D26 -0.93272 -0.00149 0.00169 -0.00161 0.00008 -0.93263 D27 1.16749 -0.00039 0.00182 -0.00158 0.00025 1.16774 D28 1.18089 0.00051 0.00394 -0.00068 0.00326 1.18414 D29 -3.01589 -0.00117 0.00173 -0.00135 0.00038 -3.01552 D30 -0.91568 -0.00007 0.00186 -0.00132 0.00054 -0.91514 D31 0.76173 0.00021 0.00039 -0.00173 -0.00134 0.76039 D32 2.87650 -0.00007 -0.00108 -0.00187 -0.00294 2.87355 D33 -1.33852 -0.00022 -0.00025 -0.00226 -0.00251 -1.34103 D34 1.00009 0.00046 0.00320 -0.00039 0.00281 1.00290 D35 -1.17994 0.00006 0.00278 -0.00054 0.00224 -1.17770 D36 3.05711 -0.00003 0.00393 -0.00044 0.00349 3.06060 D37 3.06215 0.00036 0.00214 0.00011 0.00225 3.06441 D38 0.88213 -0.00005 0.00172 -0.00004 0.00168 0.88381 D39 -1.16400 -0.00014 0.00287 0.00006 0.00293 -1.16107 D40 -1.07418 0.00033 0.00266 -0.00004 0.00261 -1.07157 D41 3.02898 -0.00007 0.00223 -0.00019 0.00204 3.03102 D42 0.98284 -0.00016 0.00338 -0.00009 0.00329 0.98613 D43 3.12206 -0.00043 0.00365 -0.01070 -0.00705 3.11501 D44 1.00657 0.00026 0.00486 -0.01149 -0.00663 0.99994 D45 -1.11647 -0.00003 0.00392 -0.01076 -0.00684 -1.12331 D46 -0.95678 -0.00035 -0.00397 0.00015 -0.00382 -0.96060 D47 1.11521 -0.00017 -0.00540 0.00010 -0.00530 1.10991 D48 -3.02541 -0.00004 -0.00345 -0.00008 -0.00354 -3.02895 D49 1.23972 -0.00083 -0.00073 0.00071 -0.00002 1.23970 D50 -2.97148 -0.00065 -0.00216 0.00066 -0.00150 -2.97297 D51 -0.82891 -0.00051 -0.00021 0.00047 0.00027 -0.82865 D52 -3.01265 -0.00044 -0.00433 0.00057 -0.00375 -3.01641 D53 -0.94067 -0.00026 -0.00575 0.00052 -0.00523 -0.94590 D54 1.20190 -0.00013 -0.00381 0.00034 -0.00347 1.19843 D55 1.60339 -0.00143 -0.05734 -0.00329 -0.06063 1.54276 D56 -0.56379 -0.00167 -0.05814 -0.00351 -0.06166 -0.62545 D57 -2.61506 -0.00140 -0.05680 -0.00358 -0.06038 -2.67544 D58 0.92292 -0.00014 0.00177 0.00061 0.00239 0.92530 D59 -1.21096 0.00002 0.00221 0.00073 0.00295 -1.20801 D60 2.99245 -0.00002 0.00121 0.00059 0.00180 2.99425 D61 -1.18004 -0.00079 0.00189 0.00113 0.00302 -1.17702 D62 2.96927 -0.00062 0.00233 0.00125 0.00358 2.97285 D63 0.88950 -0.00066 0.00132 0.00111 0.00243 0.89193 D64 3.02313 -0.00021 0.00378 0.00112 0.00490 3.02803 D65 0.88925 -0.00004 0.00422 0.00125 0.00547 0.89472 D66 -1.19052 -0.00008 0.00321 0.00110 0.00432 -1.18621 D67 0.83281 -0.00163 -0.08219 0.00272 -0.07947 0.75334 D68 2.96328 -0.00138 -0.08197 0.00223 -0.07974 2.88354 D69 -1.25589 -0.00205 -0.08307 0.00253 -0.08054 -1.33643 D70 1.14314 0.00026 0.00184 0.00833 0.01017 1.15330 D71 -3.00690 -0.00006 -0.00032 0.00812 0.00780 -2.99911 D72 -0.96646 -0.00016 0.00024 0.00854 0.00878 -0.95768 Item Value Threshold Converged? Maximum Force 0.002515 0.002500 NO RMS Force 0.000606 0.001667 YES Maximum Displacement 0.109296 0.010000 NO RMS Displacement 0.014658 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525928 0.000000 3 C 1.524055 2.521038 0.000000 4 C 2.523751 2.974302 1.545211 0.000000 5 C 2.529432 1.532401 2.960493 2.554585 0.000000 6 C 2.953968 2.545052 2.532499 1.548657 1.536525 7 O 2.422957 1.429167 3.771923 4.234488 2.371891 8 O 2.989274 2.421895 3.579098 2.984322 1.432475 9 O 1.424905 2.367811 2.448491 3.800094 3.745040 10 O 3.555451 2.962358 2.992889 2.467675 2.365110 11 O 2.344070 3.721548 1.425193 2.487320 4.264231 12 O 3.044309 3.646962 2.471909 1.415094 3.077645 13 H 1.099524 2.151414 2.133779 2.740742 2.787783 14 H 2.149865 1.098188 2.795508 3.402783 2.159969 15 H 2.146987 2.751080 1.100663 2.156832 3.296836 16 H 3.462340 3.944658 2.158495 1.102392 3.488180 17 H 3.467885 2.156375 3.922905 3.491313 1.098382 18 H 3.912461 3.472057 3.471451 2.158212 2.146859 19 H 2.431679 1.936086 3.902830 4.668948 3.195968 20 H 3.064129 2.406857 4.016874 3.736643 1.927248 21 H 1.932571 3.203346 2.523414 3.970828 4.441914 22 H 4.247151 3.864002 3.380646 2.674095 3.214550 23 H 3.205294 4.459336 1.965345 2.646321 4.817976 24 H 2.936319 3.283548 2.851206 1.937438 2.585097 6 7 8 9 10 6 C 0.000000 7 O 3.754278 0.000000 8 O 2.397484 2.706022 0.000000 9 O 4.255504 2.816625 4.260421 0.000000 10 O 1.426444 4.250624 3.607250 4.570813 0.000000 11 O 3.821774 4.765387 4.603771 2.775705 4.335098 12 O 2.446393 4.603894 2.803768 4.359607 3.696365 13 H 3.314447 2.627589 2.678994 2.072617 4.246266 14 H 2.845959 2.085485 3.362559 2.582613 2.699626 15 H 2.752663 4.093340 4.248661 2.694301 2.643287 16 H 2.163799 5.271962 3.986862 4.594221 2.668711 17 H 2.155605 2.664288 2.081749 4.517285 2.523134 18 H 1.099877 4.504426 2.548600 5.273084 2.093695 19 H 4.436423 0.972585 3.503090 2.317066 4.866152 20 H 3.211403 2.148183 0.975677 4.117411 4.279671 21 H 4.735705 3.713369 4.843688 0.971841 5.100181 22 H 1.955620 5.189573 4.315682 5.258432 0.969522 23 H 4.081626 5.610797 5.201697 3.673975 4.485568 24 H 2.421052 4.014979 1.951161 4.303348 3.812436 11 12 13 14 15 11 O 0.000000 12 O 2.896913 0.000000 13 H 2.571997 2.705668 0.000000 14 H 4.048788 4.374377 3.054759 0.000000 15 H 2.083765 3.385342 3.043006 2.572668 0.000000 16 H 2.785534 2.020482 3.751017 4.181439 2.438308 17 H 5.283271 4.073633 3.802558 2.431769 4.055272 18 H 4.623807 2.593228 4.067962 3.849591 3.769658 19 H 4.686080 5.039529 2.658420 2.412816 4.202244 20 H 4.970201 3.547547 2.668219 3.407148 4.682196 21 H 2.315900 4.420728 2.340562 3.442872 2.853138 22 H 4.566917 3.897902 4.903118 3.599840 2.968240 23 H 0.969338 3.097500 3.455009 4.690718 2.365665 24 H 3.457117 0.976778 2.422088 4.165698 3.783483 16 17 18 19 20 16 H 0.000000 17 H 4.293288 0.000000 18 H 2.525515 2.512907 0.000000 19 H 5.685195 3.582154 5.277285 0.000000 20 H 4.796750 2.393673 3.484884 2.916154 0.000000 21 H 4.641920 5.309901 5.723601 3.196488 4.769607 22 H 2.465502 3.394007 2.307147 5.779306 5.079960 23 H 2.541895 5.805865 4.780127 5.592983 5.689762 24 H 2.788468 3.555698 2.505349 4.535229 2.665293 21 22 23 24 21 H 0.000000 22 H 5.668462 0.000000 23 H 3.194829 4.509711 0.000000 24 H 4.515812 4.198279 3.856181 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002706 1.230419 -0.074855 2 6 0 1.244244 0.517672 0.453380 3 6 0 -1.275050 0.522465 0.359750 4 6 0 -1.280022 -0.942281 -0.132362 5 6 0 1.269004 -0.956438 0.035481 6 6 0 -0.032297 -1.683616 0.407956 7 8 0 2.422677 1.111865 -0.095025 8 8 0 1.426448 -1.048019 -1.385367 9 8 0 0.065692 2.570758 0.404601 10 8 0 -0.036643 -1.770335 1.831755 11 8 0 -2.338020 1.308446 -0.172701 12 8 0 -1.373053 -1.056301 -1.539784 13 1 0 0.029689 1.228254 -1.174046 14 1 0 1.253887 0.583992 1.549520 15 1 0 -1.316213 0.512463 1.459598 16 1 0 -2.177753 -1.436337 0.274156 17 1 0 2.107312 -1.456597 0.538994 18 1 0 -0.005259 -2.681972 -0.052785 19 1 0 2.283491 2.073163 -0.045462 20 1 0 2.110149 -0.386599 -1.602214 21 1 0 -0.773815 2.986319 0.145734 22 1 0 -0.778514 -2.337037 2.093380 23 1 0 -3.181686 0.888528 0.054265 24 1 0 -0.459593 -1.034831 -1.885074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0081380 1.0019046 0.7133976 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.1336428418 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.146912552 A.U. after 12 cycles Convg = 0.4587D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001075380 RMS 0.000282728 Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00351 0.00547 0.00644 0.00902 0.00977 Eigenvalues --- 0.01132 0.01237 0.01335 0.01425 0.02274 Eigenvalues --- 0.02480 0.04500 0.04652 0.04765 0.04871 Eigenvalues --- 0.05062 0.05385 0.05715 0.05894 0.06083 Eigenvalues --- 0.06341 0.06978 0.07189 0.07275 0.07492 Eigenvalues --- 0.07590 0.08282 0.10158 0.11327 0.12428 Eigenvalues --- 0.15483 0.15757 0.15941 0.16295 0.16452 Eigenvalues --- 0.16676 0.17092 0.17304 0.18221 0.20579 Eigenvalues --- 0.22883 0.23936 0.26214 0.26586 0.27393 Eigenvalues --- 0.28043 0.30236 0.33750 0.34330 0.34390 Eigenvalues --- 0.34398 0.34555 0.34837 0.39995 0.41016 Eigenvalues --- 0.41230 0.41803 0.43035 0.43296 0.48523 Eigenvalues --- 0.50898 0.51354 0.51364 0.51529 0.51569 Eigenvalues --- 0.587821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.59878 -0.20176 0.57055 0.12647 0.00552 DIIS coeff's: -0.12593 0.00009 -0.00273 0.02900 Cosine: 0.987 > 0.500 Length: 0.818 GDIIS step was calculated using 9 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01161562 RMS(Int)= 0.00031527 Iteration 2 RMS(Cart)= 0.00029854 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88359 -0.00018 -0.00026 -0.00022 -0.00048 2.88310 R2 2.88005 -0.00021 -0.00005 -0.00043 -0.00048 2.87957 R3 2.69268 0.00016 -0.00011 -0.00005 -0.00016 2.69252 R4 2.07780 -0.00010 0.00019 -0.00007 0.00012 2.07792 R5 2.89582 -0.00006 0.00007 0.00040 0.00048 2.89629 R6 2.70073 -0.00010 0.00104 0.00014 0.00118 2.70192 R7 2.07527 0.00007 -0.00023 -0.00009 -0.00032 2.07496 R8 2.92003 0.00014 0.00070 -0.00025 0.00045 2.92047 R9 2.69323 -0.00000 0.00009 -0.00009 0.00001 2.69323 R10 2.07995 0.00011 -0.00008 0.00018 0.00010 2.08005 R11 2.92654 -0.00013 -0.00037 -0.00010 -0.00047 2.92607 R12 2.67414 0.00050 0.00026 -0.00007 0.00019 2.67433 R13 2.08322 0.00002 -0.00062 0.00005 -0.00057 2.08265 R14 2.90361 -0.00071 -0.00070 0.00005 -0.00065 2.90296 R15 2.70699 -0.00012 0.00116 -0.00017 0.00099 2.70797 R16 2.07564 0.00001 -0.00016 0.00001 -0.00016 2.07548 R17 2.69559 -0.00012 0.00017 0.00019 0.00037 2.69596 R18 2.07847 -0.00004 -0.00059 -0.00005 -0.00064 2.07783 R19 1.83792 -0.00010 -0.00005 0.00013 0.00008 1.83800 R20 1.84376 -0.00047 0.00015 0.00018 0.00034 1.84410 R21 1.83651 -0.00002 0.00006 -0.00004 0.00002 1.83653 R22 1.83213 -0.00000 -0.00007 0.00001 -0.00006 1.83207 R23 1.83178 0.00002 -0.00003 0.00000 -0.00003 1.83176 R24 1.84584 -0.00002 0.00031 0.00015 0.00046 1.84631 A1 1.94599 0.00013 0.00086 -0.00062 0.00025 1.94624 A2 1.86181 -0.00009 0.00063 -0.00008 0.00055 1.86236 A3 1.90200 -0.00005 -0.00047 -0.00004 -0.00052 1.90148 A4 1.95849 0.00005 0.00079 -0.00004 0.00074 1.95923 A5 1.88046 -0.00013 -0.00102 0.00036 -0.00066 1.87980 A6 1.91468 0.00010 -0.00084 0.00043 -0.00040 1.91428 A7 1.94772 -0.00013 -0.00018 -0.00010 -0.00026 1.94746 A8 1.92181 0.00018 -0.00054 0.00014 -0.00040 1.92141 A9 1.90124 0.00012 0.00075 0.00040 0.00115 1.90239 A10 1.85665 -0.00013 -0.00156 0.00002 -0.00156 1.85509 A11 1.90726 0.00001 0.00185 -0.00115 0.00071 1.90797 A12 1.92907 -0.00006 -0.00036 0.00067 0.00031 1.92939 A13 1.93073 -0.00038 -0.00008 -0.00000 -0.00008 1.93065 A14 1.83651 0.00020 -0.00056 0.00039 -0.00018 1.83633 A15 1.89708 0.00009 0.00071 -0.00066 0.00004 1.89713 A16 1.98383 -0.00005 0.00003 -0.00007 -0.00003 1.98380 A17 1.88547 0.00024 -0.00013 0.00010 -0.00003 1.88544 A18 1.92884 -0.00012 0.00006 0.00021 0.00028 1.92911 A19 1.91778 0.00021 -0.00072 0.00034 -0.00037 1.91741 A20 1.97506 -0.00054 0.00330 -0.00024 0.00305 1.97810 A21 1.88600 0.00018 0.00013 -0.00026 -0.00013 1.88586 A22 1.94056 0.00037 -0.00150 0.00041 -0.00108 1.93948 A23 1.88905 -0.00039 0.00101 -0.00032 0.00069 1.88974 A24 1.85158 0.00018 -0.00228 0.00002 -0.00225 1.84933 A25 1.95570 0.00036 0.00109 -0.00027 0.00084 1.95654 A26 1.91110 0.00058 0.00072 -0.00046 0.00026 1.91136 A27 1.90219 -0.00030 0.00018 0.00036 0.00053 1.90272 A28 1.87892 -0.00108 -0.00198 0.00003 -0.00197 1.87695 A29 1.89626 0.00019 0.00072 0.00005 0.00077 1.89703 A30 1.91952 0.00024 -0.00077 0.00030 -0.00047 1.91904 A31 1.95111 -0.00026 -0.00142 -0.00036 -0.00177 1.94935 A32 1.95508 -0.00012 0.00053 0.00002 0.00054 1.95562 A33 1.88406 0.00026 -0.00004 0.00005 0.00001 1.88406 A34 1.84763 0.00029 -0.00060 0.00050 -0.00010 1.84753 A35 1.88306 -0.00014 0.00060 -0.00001 0.00059 1.88365 A36 1.94230 -0.00005 0.00094 -0.00022 0.00073 1.94303 A37 1.84770 0.00013 0.00034 -0.00003 0.00030 1.84801 A38 1.82774 0.00059 -0.00121 -0.00012 -0.00133 1.82641 A39 1.84877 -0.00003 -0.00026 0.00017 -0.00009 1.84868 A40 1.88306 -0.00011 0.00001 -0.00032 -0.00031 1.88275 A41 1.89944 -0.00002 -0.00011 -0.00013 -0.00024 1.89921 A42 1.86328 0.00062 -0.00078 0.00012 -0.00066 1.86262 D1 0.96809 -0.00007 -0.00312 0.00120 -0.00192 0.96617 D2 3.02582 -0.00021 -0.00553 0.00125 -0.00427 3.02154 D3 -1.13926 -0.00009 -0.00583 0.00243 -0.00340 -1.14266 D4 3.11185 0.00001 -0.00121 0.00072 -0.00049 3.11136 D5 -1.11361 -0.00012 -0.00362 0.00077 -0.00284 -1.11645 D6 1.00450 -0.00000 -0.00392 0.00195 -0.00197 1.00253 D7 -1.10539 0.00004 -0.00209 0.00116 -0.00093 -1.10632 D8 0.95234 -0.00009 -0.00450 0.00122 -0.00328 0.94906 D9 3.07045 0.00003 -0.00480 0.00239 -0.00241 3.06804 D10 -1.01566 -0.00010 0.00121 -0.00067 0.00055 -1.01512 D11 3.11809 0.00004 0.00156 -0.00082 0.00074 3.11882 D12 1.05175 0.00003 0.00144 -0.00095 0.00049 1.05224 D13 -3.10306 -0.00011 -0.00074 -0.00011 -0.00084 -3.10390 D14 1.03069 0.00004 -0.00040 -0.00026 -0.00065 1.03003 D15 -1.03565 0.00002 -0.00052 -0.00039 -0.00090 -1.03655 D16 1.07062 -0.00018 0.00050 -0.00086 -0.00036 1.07026 D17 -1.07881 -0.00003 0.00084 -0.00102 -0.00017 -1.07898 D18 3.13804 -0.00004 0.00072 -0.00114 -0.00042 3.13762 D19 -3.03591 -0.00010 0.00054 -0.00106 -0.00053 -3.03644 D20 -0.90000 0.00003 0.00251 -0.00191 0.00061 -0.89939 D21 1.18965 -0.00003 0.00118 -0.00119 -0.00002 1.18963 D22 -0.91969 0.00015 0.00109 -0.00104 0.00005 -0.91964 D23 1.16384 -0.00058 -0.00023 -0.00149 -0.00171 1.16213 D24 -3.01897 -0.00012 -0.00062 -0.00118 -0.00181 -3.02078 D25 -3.01616 0.00009 0.00283 -0.00118 0.00166 -3.01450 D26 -0.93263 -0.00064 0.00152 -0.00162 -0.00010 -0.93273 D27 1.16774 -0.00018 0.00112 -0.00131 -0.00020 1.16755 D28 1.18414 0.00023 0.00316 -0.00137 0.00179 1.18593 D29 -3.01552 -0.00050 0.00185 -0.00182 0.00003 -3.01548 D30 -0.91514 -0.00004 0.00145 -0.00151 -0.00006 -0.91521 D31 0.76039 0.00013 -0.00215 0.00093 -0.00123 0.75916 D32 2.87355 -0.00001 -0.00361 0.00090 -0.00271 2.87084 D33 -1.34103 -0.00011 -0.00251 -0.00010 -0.00261 -1.34364 D34 1.00290 0.00024 0.00167 0.00025 0.00193 1.00483 D35 -1.17770 0.00000 0.00175 -0.00037 0.00139 -1.17631 D36 3.06060 -0.00001 0.00255 -0.00009 0.00247 3.06307 D37 3.06441 0.00020 0.00092 0.00070 0.00163 3.06604 D38 0.88381 -0.00004 0.00101 0.00008 0.00109 0.88490 D39 -1.16107 -0.00005 0.00181 0.00036 0.00217 -1.15890 D40 -1.07157 0.00020 0.00095 0.00100 0.00194 -1.06963 D41 3.03102 -0.00004 0.00103 0.00037 0.00140 3.03242 D42 0.98613 -0.00006 0.00183 0.00065 0.00248 0.98861 D43 3.11501 -0.00027 0.00153 -0.01491 -0.01337 3.10164 D44 0.99994 0.00009 0.00199 -0.01512 -0.01314 0.98680 D45 -1.12331 -0.00011 0.00207 -0.01536 -0.01329 -1.13660 D46 -0.96060 -0.00012 -0.00281 0.00030 -0.00252 -0.96312 D47 1.10991 -0.00001 -0.00419 0.00071 -0.00348 1.10643 D48 -3.02895 0.00004 -0.00270 0.00048 -0.00221 -3.03116 D49 1.23970 -0.00041 -0.00017 0.00054 0.00037 1.24007 D50 -2.97297 -0.00029 -0.00155 0.00095 -0.00060 -2.97357 D51 -0.82865 -0.00025 -0.00006 0.00072 0.00067 -0.82797 D52 -3.01641 -0.00022 -0.00315 0.00060 -0.00255 -3.01895 D53 -0.94590 -0.00011 -0.00453 0.00102 -0.00351 -0.94941 D54 1.19843 -0.00007 -0.00304 0.00079 -0.00224 1.19619 D55 1.54276 -0.00069 -0.04460 -0.00249 -0.04709 1.49567 D56 -0.62545 -0.00084 -0.04497 -0.00309 -0.04807 -0.67352 D57 -2.67544 -0.00067 -0.04408 -0.00294 -0.04701 -2.72244 D58 0.92530 -0.00012 0.00197 -0.00004 0.00193 0.92723 D59 -1.20801 -0.00002 0.00255 -0.00018 0.00237 -1.20564 D60 2.99425 -0.00005 0.00146 -0.00020 0.00127 2.99552 D61 -1.17702 -0.00035 0.00171 0.00067 0.00239 -1.17463 D62 2.97285 -0.00025 0.00230 0.00053 0.00283 2.97569 D63 0.89193 -0.00028 0.00121 0.00052 0.00174 0.89367 D64 3.02803 -0.00014 0.00337 0.00027 0.00364 3.03167 D65 0.89472 -0.00003 0.00395 0.00013 0.00408 0.89880 D66 -1.18621 -0.00006 0.00286 0.00012 0.00299 -1.18322 D67 0.75334 -0.00080 -0.06346 0.00196 -0.06151 0.69183 D68 2.88354 -0.00068 -0.06294 0.00138 -0.06155 2.82199 D69 -1.33643 -0.00094 -0.06366 0.00163 -0.06203 -1.39847 D70 1.15330 0.00015 0.00356 0.00904 0.01259 1.16589 D71 -2.99911 -0.00004 0.00173 0.00894 0.01067 -2.98843 D72 -0.95768 -0.00006 0.00258 0.00911 0.01169 -0.94598 Item Value Threshold Converged? Maximum Force 0.001075 0.002500 YES RMS Force 0.000283 0.001667 YES Maximum Displacement 0.089392 0.010000 NO RMS Displacement 0.011629 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525671 0.000000 3 C 1.523802 2.520832 0.000000 4 C 2.523673 2.973942 1.545449 0.000000 5 C 2.529204 1.532653 2.959172 2.552567 0.000000 6 C 2.954542 2.545694 2.532160 1.548410 1.536180 7 O 2.422910 1.429792 3.771752 4.232649 2.371206 8 O 2.988605 2.422746 3.575785 2.978777 1.432998 9 O 1.424819 2.368019 2.448814 3.800408 3.745215 10 O 3.553830 2.961611 2.991055 2.468075 2.364888 11 O 2.343711 3.721171 1.425197 2.487502 4.262928 12 O 3.046574 3.646765 2.474668 1.415195 3.074595 13 H 1.099587 2.150855 2.133114 2.739863 2.787465 14 H 2.150365 1.098019 2.797913 3.405402 2.160584 15 H 2.146836 2.751249 1.100714 2.157053 3.295447 16 H 3.461977 3.945015 2.158381 1.102091 3.486827 17 H 3.467945 2.156928 3.922690 3.490241 1.098299 18 H 3.913299 3.472620 3.471067 2.157753 2.146754 19 H 2.431442 1.936874 3.903325 4.667607 3.195442 20 H 3.016405 2.383499 3.972238 3.701538 1.926896 21 H 1.932437 3.203404 2.523647 3.971027 4.441721 22 H 4.251270 3.866028 3.386612 2.680097 3.213483 23 H 3.204662 4.458855 1.965182 2.640852 4.813346 24 H 2.907988 3.266315 2.831784 1.937251 2.584815 6 7 8 9 10 6 C 0.000000 7 O 3.754051 0.000000 8 O 2.395890 2.705351 0.000000 9 O 4.256129 2.818536 4.260518 0.000000 10 O 1.426638 4.250667 3.606745 4.569041 0.000000 11 O 3.821531 4.764798 4.599975 2.775646 4.333312 12 O 2.445362 4.600695 2.795513 4.362328 3.696196 13 H 3.315148 2.625423 2.677779 2.072304 4.245178 14 H 2.848186 2.086122 3.363550 2.582972 2.700512 15 H 2.751358 4.094816 4.245908 2.695234 2.639987 16 H 2.163879 5.270967 3.981004 4.594481 2.671171 17 H 2.155811 2.663567 2.081803 4.518036 2.525282 18 H 1.099539 4.503681 2.547558 5.273810 2.094111 19 H 4.436761 0.972628 3.501386 2.319603 4.867003 20 H 3.202191 2.131079 0.975856 4.071316 4.276282 21 H 4.736072 3.714655 4.842804 0.971849 5.098173 22 H 1.955560 5.191016 4.313556 5.263256 0.969491 23 H 4.077349 5.609671 5.191324 3.677545 4.483715 24 H 2.435346 3.991179 1.946568 4.271878 3.823579 11 12 13 14 15 11 O 0.000000 12 O 2.901026 0.000000 13 H 2.571138 2.707344 0.000000 14 H 4.050787 4.376542 3.054745 0.000000 15 H 2.084002 3.387379 3.042596 2.575840 0.000000 16 H 2.784488 2.018674 3.749274 4.185688 2.439191 17 H 5.282837 4.069937 3.801850 2.433023 4.055545 18 H 4.623682 2.591490 4.069324 3.851155 3.767941 19 H 4.685777 5.036764 2.654791 2.414746 4.205290 20 H 4.916664 3.505772 2.609844 3.392238 4.645802 21 H 2.315770 4.424047 2.340126 3.443656 2.854002 22 H 4.573712 3.901577 4.906929 3.604157 2.973670 23 H 0.969324 3.091506 3.450511 4.695593 2.370537 24 H 3.431752 0.977024 2.386117 4.153579 3.769491 16 17 18 19 20 16 H 0.000000 17 H 4.293537 0.000000 18 H 2.524636 2.512317 0.000000 19 H 5.684831 3.582084 5.276915 0.000000 20 H 4.764693 2.417440 3.487412 2.886746 0.000000 21 H 4.641663 5.310347 5.724117 3.198107 4.717435 22 H 2.474969 3.392390 2.303601 5.783009 5.074520 23 H 2.535437 5.803099 4.773928 5.593639 5.633793 24 H 2.794083 3.560181 2.535471 4.504708 2.617269 21 22 23 24 21 H 0.000000 22 H 5.674036 0.000000 23 H 3.198990 4.516742 0.000000 24 H 4.481966 4.216230 3.828796 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327284 1.186093 -0.072058 2 6 0 1.337258 0.170842 0.454144 3 6 0 -1.091722 0.838676 0.361180 4 6 0 -1.481657 -0.572563 -0.133560 5 6 0 0.971557 -1.257328 0.035075 6 6 0 -0.474677 -1.616705 0.408044 7 8 0 2.629819 0.432344 -0.098312 8 8 0 1.095485 -1.385503 -1.386789 9 8 0 0.741018 2.462109 0.408272 10 8 0 -0.501273 -1.697878 1.832123 11 8 0 -1.909961 1.877512 -0.170320 12 8 0 -1.599934 -0.660378 -1.541067 13 1 0 0.352703 1.178157 -1.171323 14 1 0 1.367153 0.231422 1.550083 15 1 0 -1.134665 0.837995 1.461056 16 1 0 -2.478797 -0.812475 0.269876 17 1 0 1.649517 -1.961816 0.535401 18 1 0 -0.711819 -2.586675 -0.052290 19 1 0 2.749520 1.396409 -0.050811 20 1 0 1.898359 -0.878231 -1.611209 21 1 0 0.040464 3.084188 0.149943 22 1 0 -1.362302 -2.058698 2.093564 23 1 0 -2.835702 1.687663 0.045436 24 1 0 -0.703925 -0.837674 -1.887923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0078565 1.0028026 0.7142099 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.3556276122 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147078459 A.U. after 13 cycles Convg = 0.9611D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000316582 RMS 0.000061173 Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.39D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00162 0.00564 0.00649 0.00883 0.01049 Eigenvalues --- 0.01132 0.01345 0.01378 0.01466 0.02288 Eigenvalues --- 0.02487 0.04497 0.04681 0.04789 0.04868 Eigenvalues --- 0.05070 0.05444 0.05717 0.05881 0.06145 Eigenvalues --- 0.06345 0.06980 0.07216 0.07319 0.07520 Eigenvalues --- 0.07699 0.08309 0.10174 0.11294 0.12451 Eigenvalues --- 0.15690 0.15835 0.15985 0.16252 0.16406 Eigenvalues --- 0.16836 0.17210 0.17640 0.18269 0.20638 Eigenvalues --- 0.23268 0.24093 0.26276 0.26733 0.27421 Eigenvalues --- 0.28089 0.30514 0.33804 0.34321 0.34389 Eigenvalues --- 0.34421 0.34576 0.34857 0.39505 0.41196 Eigenvalues --- 0.41399 0.41975 0.43102 0.44084 0.48985 Eigenvalues --- 0.50930 0.51356 0.51507 0.51559 0.51879 Eigenvalues --- 0.587151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.324 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.30013 -0.28874 0.16584 0.27636 -0.23829 DIIS coeff's: -0.22186 0.00198 0.03306 -0.04142 0.03237 DIIS coeff's: -0.01926 -0.00430 0.00414 Cosine: 0.871 > 0.500 Length: 0.920 GDIIS step was calculated using 13 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00600512 RMS(Int)= 0.00006832 Iteration 2 RMS(Cart)= 0.00006597 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88310 0.00005 -0.00037 0.00013 -0.00024 2.88286 R2 2.87957 0.00019 0.00024 0.00063 0.00088 2.88045 R3 2.69252 0.00009 -0.00015 0.00037 0.00022 2.69273 R4 2.07792 0.00004 0.00010 0.00005 0.00015 2.07807 R5 2.89629 0.00001 0.00023 0.00004 0.00027 2.89656 R6 2.70192 -0.00032 0.00064 -0.00056 0.00008 2.70200 R7 2.07496 0.00009 -0.00012 0.00027 0.00015 2.07511 R8 2.92047 -0.00006 -0.00054 -0.00023 -0.00076 2.91971 R9 2.69323 0.00000 -0.00009 -0.00008 -0.00017 2.69307 R10 2.08005 0.00002 -0.00008 0.00020 0.00012 2.08017 R11 2.92607 0.00002 0.00023 -0.00021 0.00003 2.92610 R12 2.67433 -0.00020 -0.00005 -0.00040 -0.00045 2.67388 R13 2.08265 0.00004 -0.00001 0.00002 0.00002 2.08267 R14 2.90296 0.00004 -0.00023 -0.00007 -0.00030 2.90266 R15 2.70797 0.00009 -0.00001 -0.00006 -0.00008 2.70790 R16 2.07548 -0.00002 0.00001 -0.00009 -0.00008 2.07541 R17 2.69596 -0.00005 0.00034 -0.00020 0.00013 2.69609 R18 2.07783 0.00001 -0.00009 -0.00007 -0.00016 2.07767 R19 1.83800 -0.00008 0.00030 -0.00023 0.00007 1.83807 R20 1.84410 -0.00013 0.00044 -0.00044 -0.00000 1.84410 R21 1.83653 -0.00002 -0.00003 -0.00007 -0.00010 1.83643 R22 1.83207 0.00001 -0.00003 -0.00006 -0.00009 1.83198 R23 1.83176 0.00002 0.00003 0.00001 0.00004 1.83180 R24 1.84631 -0.00004 -0.00002 -0.00005 -0.00008 1.84623 A1 1.94624 -0.00000 0.00032 0.00001 0.00034 1.94657 A2 1.86236 -0.00007 -0.00016 -0.00071 -0.00086 1.86150 A3 1.90148 -0.00003 -0.00036 -0.00040 -0.00077 1.90071 A4 1.95923 0.00005 0.00009 0.00036 0.00044 1.95968 A5 1.87980 0.00007 0.00040 0.00100 0.00141 1.88121 A6 1.91428 -0.00002 -0.00032 -0.00032 -0.00063 1.91365 A7 1.94746 0.00000 -0.00038 -0.00013 -0.00050 1.94696 A8 1.92141 -0.00001 -0.00023 -0.00023 -0.00046 1.92096 A9 1.90239 -0.00001 0.00058 0.00038 0.00096 1.90335 A10 1.85509 -0.00002 0.00036 -0.00054 -0.00018 1.85491 A11 1.90797 0.00003 0.00021 0.00028 0.00049 1.90846 A12 1.92939 0.00001 -0.00057 0.00023 -0.00035 1.92904 A13 1.93065 -0.00005 0.00144 -0.00010 0.00133 1.93198 A14 1.83633 0.00003 -0.00055 0.00042 -0.00014 1.83619 A15 1.89713 -0.00001 0.00014 -0.00021 -0.00007 1.89706 A16 1.98380 0.00003 0.00032 0.00005 0.00038 1.98418 A17 1.88544 0.00004 -0.00157 0.00061 -0.00096 1.88447 A18 1.92911 -0.00005 0.00029 -0.00081 -0.00051 1.92860 A19 1.91741 0.00002 0.00012 0.00023 0.00035 1.91776 A20 1.97810 -0.00002 0.00022 -0.00003 0.00018 1.97829 A21 1.88586 -0.00000 -0.00108 0.00019 -0.00089 1.88497 A22 1.93948 -0.00001 -0.00001 -0.00017 -0.00017 1.93931 A23 1.88974 0.00001 0.00059 -0.00036 0.00023 1.88997 A24 1.84933 0.00001 0.00016 0.00012 0.00027 1.84960 A25 1.95654 -0.00007 -0.00051 -0.00065 -0.00116 1.95537 A26 1.91136 0.00002 -0.00025 0.00046 0.00022 1.91158 A27 1.90272 0.00001 0.00036 -0.00016 0.00020 1.90292 A28 1.87695 0.00004 0.00075 -0.00040 0.00034 1.87730 A29 1.89703 0.00000 -0.00021 0.00039 0.00018 1.89721 A30 1.91904 0.00001 -0.00014 0.00038 0.00023 1.91928 A31 1.94935 0.00006 -0.00017 0.00055 0.00037 1.94972 A32 1.95562 -0.00008 0.00022 -0.00071 -0.00049 1.95513 A33 1.88406 0.00001 -0.00007 -0.00031 -0.00039 1.88367 A34 1.84753 0.00007 0.00029 0.00015 0.00043 1.84797 A35 1.88365 -0.00008 0.00032 -0.00031 0.00002 1.88366 A36 1.94303 0.00002 -0.00057 0.00067 0.00010 1.94313 A37 1.84801 0.00007 -0.00113 0.00077 -0.00036 1.84765 A38 1.82641 0.00028 -0.00036 0.00018 -0.00018 1.82623 A39 1.84868 0.00011 0.00013 0.00114 0.00127 1.84995 A40 1.88275 -0.00001 0.00017 -0.00041 -0.00024 1.88250 A41 1.89921 0.00007 0.00027 0.00033 0.00060 1.89981 A42 1.86262 -0.00017 -0.00006 -0.00131 -0.00137 1.86125 D1 0.96617 0.00006 -0.00048 0.00083 0.00036 0.96653 D2 3.02154 0.00003 -0.00041 -0.00007 -0.00047 3.02107 D3 -1.14266 0.00003 -0.00089 0.00031 -0.00057 -1.14323 D4 3.11136 0.00007 -0.00028 0.00082 0.00054 3.11190 D5 -1.11645 0.00005 -0.00021 -0.00008 -0.00029 -1.11674 D6 1.00253 0.00004 -0.00069 0.00030 -0.00039 1.00214 D7 -1.10632 -0.00001 -0.00093 -0.00016 -0.00109 -1.10741 D8 0.94906 -0.00004 -0.00086 -0.00106 -0.00192 0.94714 D9 3.06804 -0.00004 -0.00134 -0.00068 -0.00202 3.06602 D10 -1.01512 -0.00000 0.00247 0.00027 0.00274 -1.01237 D11 3.11882 -0.00004 0.00160 0.00000 0.00161 3.12043 D12 1.05224 0.00001 0.00148 0.00083 0.00231 1.05456 D13 -3.10390 0.00005 0.00239 0.00092 0.00331 -3.10059 D14 1.03003 0.00002 0.00152 0.00065 0.00218 1.03221 D15 -1.03655 0.00007 0.00140 0.00148 0.00288 -1.03367 D16 1.07026 0.00001 0.00247 0.00042 0.00289 1.07315 D17 -1.07898 -0.00002 0.00160 0.00015 0.00175 -1.07723 D18 3.13762 0.00002 0.00148 0.00098 0.00246 3.14008 D19 -3.03644 -0.00005 -0.00167 -0.00411 -0.00578 -3.04222 D20 -0.89939 -0.00007 -0.00132 -0.00435 -0.00567 -0.90506 D21 1.18963 0.00003 -0.00098 -0.00306 -0.00404 1.18559 D22 -0.91964 -0.00003 -0.00223 -0.00082 -0.00305 -0.92269 D23 1.16213 -0.00001 -0.00179 -0.00142 -0.00321 1.15892 D24 -3.02078 0.00001 -0.00189 -0.00078 -0.00266 -3.02344 D25 -3.01450 -0.00000 -0.00197 -0.00013 -0.00210 -3.01660 D26 -0.93273 0.00001 -0.00153 -0.00073 -0.00225 -0.93499 D27 1.16755 0.00003 -0.00163 -0.00009 -0.00171 1.16583 D28 1.18593 -0.00002 -0.00161 -0.00024 -0.00185 1.18409 D29 -3.01548 0.00000 -0.00117 -0.00084 -0.00200 -3.01749 D30 -0.91521 0.00002 -0.00127 -0.00020 -0.00146 -0.91667 D31 0.75916 0.00004 -0.00276 0.00264 -0.00012 0.75904 D32 2.87084 0.00002 -0.00312 0.00203 -0.00109 2.86976 D33 -1.34364 0.00005 -0.00296 0.00217 -0.00079 -1.34444 D34 1.00483 -0.00004 -0.00263 -0.00099 -0.00362 1.00121 D35 -1.17631 -0.00003 -0.00289 -0.00092 -0.00381 -1.18012 D36 3.06307 -0.00003 -0.00249 -0.00118 -0.00366 3.05941 D37 3.06604 -0.00001 -0.00212 -0.00049 -0.00261 3.06343 D38 0.88490 0.00001 -0.00238 -0.00042 -0.00280 0.88210 D39 -1.15890 0.00001 -0.00198 -0.00068 -0.00266 -1.16156 D40 -1.06963 -0.00003 -0.00267 -0.00105 -0.00372 -1.07335 D41 3.03242 -0.00001 -0.00293 -0.00098 -0.00391 3.02851 D42 0.98861 -0.00001 -0.00253 -0.00124 -0.00377 0.98485 D43 3.10164 -0.00009 -0.01427 -0.01516 -0.02942 3.07222 D44 0.98680 -0.00007 -0.01586 -0.01534 -0.03120 0.95560 D45 -1.13660 -0.00010 -0.01426 -0.01557 -0.02983 -1.16643 D46 -0.96312 -0.00003 0.00037 0.00026 0.00063 -0.96248 D47 1.10643 0.00005 0.00076 0.00034 0.00110 1.10753 D48 -3.03116 0.00003 0.00012 0.00051 0.00064 -3.03052 D49 1.24007 -0.00004 0.00074 0.00027 0.00101 1.24108 D50 -2.97357 0.00003 0.00114 0.00035 0.00148 -2.97209 D51 -0.82797 0.00001 0.00050 0.00052 0.00102 -0.82696 D52 -3.01895 -0.00004 0.00126 0.00011 0.00137 -3.01758 D53 -0.94941 0.00004 0.00165 0.00019 0.00184 -0.94757 D54 1.19619 0.00002 0.00102 0.00036 0.00138 1.19757 D55 1.49567 0.00003 0.00080 -0.00199 -0.00119 1.49448 D56 -0.67352 0.00002 0.00048 -0.00214 -0.00166 -0.67518 D57 -2.72244 0.00002 -0.00031 -0.00169 -0.00200 -2.72444 D58 0.92723 0.00001 0.00223 0.00035 0.00260 0.92983 D59 -1.20564 0.00003 0.00189 0.00081 0.00270 -1.20294 D60 2.99552 0.00001 0.00224 0.00010 0.00235 2.99787 D61 -1.17463 0.00000 0.00235 0.00043 0.00280 -1.17183 D62 2.97569 0.00002 0.00201 0.00089 0.00290 2.97859 D63 0.89367 0.00001 0.00236 0.00018 0.00255 0.89621 D64 3.03167 -0.00002 0.00223 -0.00000 0.00223 3.03390 D65 0.89880 -0.00000 0.00188 0.00045 0.00233 0.90113 D66 -1.18322 -0.00002 0.00223 -0.00026 0.00198 -1.18124 D67 0.69183 0.00005 -0.00233 0.00177 -0.00055 0.69128 D68 2.82199 0.00000 -0.00263 0.00102 -0.00162 2.82037 D69 -1.39847 0.00003 -0.00253 0.00146 -0.00107 -1.39954 D70 1.16589 -0.00004 0.01278 0.00466 0.01744 1.18333 D71 -2.98843 0.00004 0.01288 0.00501 0.01789 -2.97054 D72 -0.94598 -0.00001 0.01314 0.00508 0.01821 -0.92777 Item Value Threshold Converged? Maximum Force 0.000317 0.002500 YES RMS Force 0.000061 0.001667 YES Maximum Displacement 0.050880 0.010000 NO RMS Displacement 0.006011 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525542 0.000000 3 C 1.524269 2.521399 0.000000 4 C 2.524886 2.974380 1.545044 0.000000 5 C 2.528784 1.532794 2.959381 2.552767 0.000000 6 C 2.954224 2.544681 2.532155 1.548424 1.536020 7 O 2.422452 1.429836 3.772042 4.233615 2.371196 8 O 2.986446 2.423022 3.573054 2.977677 1.432958 9 O 1.424934 2.367244 2.449665 3.801420 3.744584 10 O 3.552479 2.959206 2.991398 2.467736 2.365199 11 O 2.343897 3.721384 1.425109 2.487392 4.262207 12 O 3.050113 3.649431 2.474277 1.414955 3.075172 13 H 1.099667 2.150231 2.134631 2.744118 2.786801 14 H 2.151014 1.098098 2.799573 3.405351 2.161127 15 H 2.147241 2.752989 1.100778 2.156024 3.297897 16 H 3.462384 3.944347 2.157365 1.102100 3.486963 17 H 3.467815 2.157166 3.923897 3.490520 1.098257 18 H 3.913306 3.472023 3.470637 2.157411 2.146564 19 H 2.430532 1.936689 3.903118 4.668198 3.195231 20 H 3.012921 2.383450 3.968689 3.700105 1.926734 21 H 1.933374 3.203546 2.527893 3.975245 4.442304 22 H 4.258756 3.867762 3.398784 2.687414 3.212314 23 H 3.204498 4.459238 1.965519 2.628701 4.806779 24 H 2.909925 3.268336 2.829933 1.936076 2.584527 6 7 8 9 10 6 C 0.000000 7 O 3.753450 0.000000 8 O 2.396028 2.706761 0.000000 9 O 4.255224 2.817290 4.258757 0.000000 10 O 1.426708 4.248374 3.607370 4.566318 0.000000 11 O 3.821489 4.764438 4.595247 2.777602 4.334222 12 O 2.445037 4.604697 2.794916 4.366423 3.695567 13 H 3.316748 2.623342 2.674860 2.072013 4.245602 14 H 2.846569 2.085977 3.364159 2.582674 2.696906 15 H 2.752392 4.096200 4.245543 2.694880 2.641450 16 H 2.164068 5.271037 3.980739 4.594273 2.670139 17 H 2.155774 2.662827 2.081902 4.517632 2.526843 18 H 1.099455 4.503795 2.548875 5.273321 2.094175 19 H 4.435804 0.972663 3.501926 2.317789 4.864144 20 H 3.201936 2.132661 0.975855 4.068282 4.276320 21 H 4.738231 3.712186 4.840349 0.971797 5.099725 22 H 1.955423 5.190980 4.312199 5.270950 0.969444 23 H 4.070537 5.608349 5.174220 3.686847 4.486409 24 H 2.434283 3.994903 1.945441 4.274566 3.822466 11 12 13 14 15 11 O 0.000000 12 O 2.899844 0.000000 13 H 2.571723 2.714936 0.000000 14 H 4.052685 4.378340 3.054830 0.000000 15 H 2.083612 3.386348 3.043776 2.578874 0.000000 16 H 2.784876 2.018674 3.753590 4.183876 2.435789 17 H 5.283102 4.069738 3.800591 2.434302 4.059771 18 H 4.623098 2.590384 4.071598 3.849549 3.768307 19 H 4.685071 5.040803 2.651981 2.414635 4.205707 20 H 4.910687 3.505595 2.604002 3.392916 4.644779 21 H 2.321288 4.429766 2.339155 3.445512 2.857488 22 H 4.588234 3.905218 4.915320 3.605323 2.988185 23 H 0.969347 3.067156 3.443568 4.703350 2.381385 24 H 3.428608 0.976984 2.391379 4.154802 3.768098 16 17 18 19 20 16 H 0.000000 17 H 4.293794 0.000000 18 H 2.525030 2.511481 0.000000 19 H 5.684327 3.581605 5.276720 0.000000 20 H 4.763831 2.417849 3.488519 2.887043 0.000000 21 H 4.645737 5.311247 5.726409 3.194048 4.712402 22 H 2.483437 3.388037 2.297459 5.784537 5.073388 23 H 2.525170 5.799479 4.762226 5.594434 5.617153 24 H 2.793664 3.559077 2.534288 4.508367 2.616939 21 22 23 24 21 H 0.000000 22 H 5.688178 0.000000 23 H 3.213443 4.533790 0.000000 24 H 4.485011 4.217242 3.805076 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613175 1.067189 -0.071370 2 6 0 1.338528 -0.168510 0.452263 3 6 0 -0.847850 1.084169 0.362811 4 6 0 -1.578428 -0.185244 -0.129133 5 6 0 0.627778 -1.459490 0.030760 6 6 0 -0.860931 -1.447534 0.408861 7 8 0 2.654791 -0.236320 -0.102068 8 8 0 0.711357 -1.609665 -1.391853 9 8 0 1.333236 2.198363 0.410701 10 8 0 -0.902592 -1.520389 1.833099 11 8 0 -1.381635 2.294040 -0.168432 12 8 0 -1.721009 -0.240566 -1.535798 13 1 0 0.636768 1.054995 -1.170716 14 1 0 1.384387 -0.119700 1.548317 15 1 0 -0.888920 1.094937 1.462770 16 1 0 -2.602015 -0.168875 0.279066 17 1 0 1.110279 -2.312268 0.526877 18 1 0 -1.333854 -2.327309 -0.050637 19 1 0 3.010575 0.667637 -0.053580 20 1 0 1.614299 -1.316738 -1.618088 21 1 0 0.813803 2.977308 0.150274 22 1 0 -1.823267 -1.671821 2.096251 23 1 0 -2.330990 2.328751 0.024322 24 1 0 -0.897879 -0.634107 -1.885198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0073401 1.0032984 0.7143177 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.3657756952 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147035556 A.U. after 14 cycles Convg = 0.2923D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000291076 RMS 0.000081292 Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.39D+00 RLast= 6.40D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00121 0.00555 0.00663 0.00865 0.01043 Eigenvalues --- 0.01077 0.01380 0.01394 0.01447 0.02338 Eigenvalues --- 0.02571 0.04516 0.04692 0.04828 0.04870 Eigenvalues --- 0.05096 0.05435 0.05717 0.05951 0.06145 Eigenvalues --- 0.06325 0.06984 0.07226 0.07511 0.07663 Eigenvalues --- 0.07827 0.08358 0.10252 0.11323 0.12436 Eigenvalues --- 0.15672 0.15814 0.16076 0.16192 0.16609 Eigenvalues --- 0.16925 0.17491 0.17903 0.18861 0.20580 Eigenvalues --- 0.22505 0.24204 0.26577 0.27286 0.27864 Eigenvalues --- 0.29637 0.31388 0.33802 0.34326 0.34398 Eigenvalues --- 0.34523 0.34588 0.34880 0.40115 0.41086 Eigenvalues --- 0.41373 0.42399 0.43260 0.45489 0.48471 Eigenvalues --- 0.50979 0.51360 0.51508 0.51560 0.52412 Eigenvalues --- 0.590291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.418 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.03144 0.47530 -0.83772 0.41667 -0.07652 DIIS coeff's: -0.03215 0.02476 -0.01192 0.03111 -0.01840 DIIS coeff's: 0.03599 -0.05560 0.01525 0.00682 -0.00501 Cosine: 0.631 > 0.500 Length: 1.037 GDIIS step was calculated using 15 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00305818 RMS(Int)= 0.00002467 Iteration 2 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88286 0.00015 -0.00013 0.00067 0.00053 2.88339 R2 2.88045 -0.00018 -0.00028 0.00047 0.00019 2.88064 R3 2.69273 0.00008 -0.00009 0.00035 0.00026 2.69300 R4 2.07807 -0.00002 0.00003 0.00008 0.00011 2.07818 R5 2.89656 -0.00029 0.00019 -0.00104 -0.00085 2.89571 R6 2.70200 -0.00026 0.00001 -0.00044 -0.00043 2.70157 R7 2.07511 -0.00002 -0.00000 0.00008 0.00007 2.07518 R8 2.91971 0.00017 -0.00015 -0.00011 -0.00026 2.91945 R9 2.69307 -0.00001 -0.00008 0.00005 -0.00003 2.69304 R10 2.08017 0.00003 0.00006 0.00004 0.00009 2.08026 R11 2.92610 0.00002 -0.00011 0.00013 0.00002 2.92612 R12 2.67388 0.00024 -0.00011 0.00020 0.00009 2.67396 R13 2.08267 0.00005 0.00009 0.00006 0.00015 2.08282 R14 2.90266 0.00027 0.00005 0.00065 0.00070 2.90335 R15 2.70790 0.00012 -0.00018 -0.00011 -0.00029 2.70760 R16 2.07541 0.00000 0.00002 -0.00003 -0.00000 2.07540 R17 2.69609 -0.00007 0.00008 -0.00016 -0.00008 2.69601 R18 2.07767 0.00008 0.00003 0.00010 0.00013 2.07780 R19 1.83807 -0.00009 0.00013 -0.00018 -0.00005 1.83801 R20 1.84410 -0.00012 0.00022 -0.00035 -0.00013 1.84397 R21 1.83643 0.00001 -0.00002 -0.00002 -0.00004 1.83639 R22 1.83198 -0.00000 0.00002 -0.00006 -0.00004 1.83194 R23 1.83180 -0.00000 0.00001 0.00004 0.00005 1.83185 R24 1.84623 0.00003 0.00005 -0.00021 -0.00016 1.84607 A1 1.94657 0.00007 -0.00019 0.00059 0.00040 1.94697 A2 1.86150 -0.00000 -0.00022 -0.00020 -0.00041 1.86109 A3 1.90071 0.00002 0.00014 -0.00006 0.00007 1.90078 A4 1.95968 -0.00006 0.00004 0.00013 0.00018 1.95986 A5 1.88121 -0.00008 0.00025 -0.00055 -0.00031 1.88090 A6 1.91365 0.00005 -0.00003 0.00011 0.00007 1.91372 A7 1.94696 -0.00000 0.00006 -0.00007 -0.00001 1.94695 A8 1.92096 0.00006 -0.00031 0.00031 0.00000 1.92096 A9 1.90335 -0.00005 0.00009 -0.00003 0.00005 1.90340 A10 1.85491 -0.00006 -0.00001 0.00003 0.00002 1.85494 A11 1.90846 0.00002 -0.00007 -0.00005 -0.00013 1.90833 A12 1.92904 0.00004 0.00026 -0.00020 0.00007 1.92911 A13 1.93198 -0.00008 0.00008 0.00010 0.00018 1.93216 A14 1.83619 0.00011 0.00007 0.00013 0.00021 1.83640 A15 1.89706 -0.00003 -0.00012 0.00032 0.00020 1.89725 A16 1.98418 -0.00009 0.00005 -0.00041 -0.00036 1.98383 A17 1.88447 0.00013 -0.00013 0.00037 0.00023 1.88471 A18 1.92860 -0.00004 0.00004 -0.00049 -0.00045 1.92815 A19 1.91776 0.00000 0.00006 -0.00020 -0.00012 1.91764 A20 1.97829 -0.00016 -0.00041 -0.00017 -0.00059 1.97770 A21 1.88497 0.00011 -0.00025 0.00030 0.00005 1.88502 A22 1.93931 0.00017 0.00033 0.00029 0.00061 1.93992 A23 1.88997 -0.00012 -0.00005 -0.00005 -0.00011 1.88986 A24 1.84960 -0.00001 0.00033 -0.00016 0.00017 1.84977 A25 1.95537 0.00005 -0.00007 -0.00008 -0.00014 1.95523 A26 1.91158 -0.00007 -0.00013 0.00032 0.00019 1.91178 A27 1.90292 -0.00001 0.00000 -0.00022 -0.00022 1.90270 A28 1.87730 0.00003 0.00054 -0.00026 0.00028 1.87758 A29 1.89721 -0.00000 -0.00029 0.00023 -0.00006 1.89715 A30 1.91928 0.00000 -0.00006 0.00001 -0.00004 1.91923 A31 1.94972 -0.00006 0.00011 0.00026 0.00038 1.95010 A32 1.95513 -0.00006 -0.00014 -0.00047 -0.00060 1.95453 A33 1.88367 0.00005 -0.00013 -0.00002 -0.00016 1.88352 A34 1.84797 0.00011 0.00028 0.00032 0.00059 1.84856 A35 1.88366 -0.00002 -0.00001 -0.00007 -0.00008 1.88359 A36 1.94313 -0.00002 -0.00011 -0.00001 -0.00011 1.94301 A37 1.84765 0.00010 -0.00037 0.00054 0.00018 1.84782 A38 1.82623 0.00026 -0.00007 -0.00006 -0.00013 1.82611 A39 1.84995 -0.00002 0.00007 0.00040 0.00048 1.85043 A40 1.88250 0.00002 -0.00003 -0.00017 -0.00019 1.88231 A41 1.89981 -0.00001 -0.00003 0.00041 0.00038 1.90018 A42 1.86125 0.00018 0.00029 -0.00028 0.00001 1.86126 D1 0.96653 0.00006 0.00031 -0.00062 -0.00031 0.96621 D2 3.02107 0.00002 0.00013 -0.00043 -0.00029 3.02078 D3 -1.14323 0.00007 0.00031 -0.00049 -0.00018 -1.14341 D4 3.11190 0.00003 0.00011 -0.00023 -0.00012 3.11178 D5 -1.11674 -0.00001 -0.00006 -0.00004 -0.00010 -1.11684 D6 1.00214 0.00004 0.00012 -0.00010 0.00002 1.00216 D7 -1.10741 0.00010 0.00003 -0.00025 -0.00022 -1.10763 D8 0.94714 0.00006 -0.00014 -0.00006 -0.00020 0.94694 D9 3.06602 0.00012 0.00004 -0.00012 -0.00008 3.06594 D10 -1.01237 -0.00005 -0.00031 0.00089 0.00057 -1.01180 D11 3.12043 0.00003 -0.00048 0.00125 0.00077 3.12120 D12 1.05456 0.00004 -0.00050 0.00159 0.00109 1.05564 D13 -3.10059 -0.00006 0.00006 0.00064 0.00070 -3.09989 D14 1.03221 0.00003 -0.00011 0.00100 0.00089 1.03311 D15 -1.03367 0.00003 -0.00013 0.00135 0.00121 -1.03245 D16 1.07315 -0.00003 -0.00010 0.00080 0.00070 1.07385 D17 -1.07723 0.00005 -0.00027 0.00116 0.00090 -1.07633 D18 3.14008 0.00005 -0.00029 0.00151 0.00122 3.14130 D19 -3.04222 -0.00001 -0.00028 -0.00254 -0.00282 -3.04504 D20 -0.90506 0.00004 -0.00063 -0.00186 -0.00249 -0.90755 D21 1.18559 -0.00006 -0.00031 -0.00240 -0.00271 1.18288 D22 -0.92269 0.00007 0.00005 0.00019 0.00024 -0.92244 D23 1.15892 0.00009 0.00060 0.00003 0.00063 1.15955 D24 -3.02344 0.00005 0.00046 0.00010 0.00056 -3.02289 D25 -3.01660 0.00004 0.00040 -0.00017 0.00023 -3.01637 D26 -0.93499 0.00006 0.00095 -0.00033 0.00062 -0.93437 D27 1.16583 0.00001 0.00081 -0.00026 0.00055 1.16638 D28 1.18409 0.00001 0.00013 0.00007 0.00021 1.18430 D29 -3.01749 0.00003 0.00068 -0.00009 0.00059 -3.01689 D30 -0.91667 -0.00001 0.00054 -0.00002 0.00052 -0.91614 D31 0.75904 0.00005 0.00155 0.00194 0.00348 0.76251 D32 2.86976 0.00004 0.00142 0.00205 0.00348 2.87323 D33 -1.34444 0.00005 0.00147 0.00190 0.00337 -1.34107 D34 1.00121 0.00007 0.00001 -0.00069 -0.00067 1.00054 D35 -1.18012 -0.00004 -0.00017 -0.00078 -0.00094 -1.18106 D36 3.05941 -0.00001 -0.00017 -0.00068 -0.00084 3.05856 D37 3.06343 0.00009 0.00021 -0.00072 -0.00051 3.06292 D38 0.88210 -0.00002 0.00003 -0.00082 -0.00078 0.88132 D39 -1.16156 0.00001 0.00003 -0.00072 -0.00068 -1.16224 D40 -1.07335 0.00008 0.00021 -0.00136 -0.00116 -1.07451 D41 3.02851 -0.00003 0.00003 -0.00146 -0.00143 3.02708 D42 0.98485 -0.00000 0.00003 -0.00136 -0.00133 0.98352 D43 3.07222 -0.00011 -0.00544 -0.01336 -0.01880 3.05342 D44 0.95560 -0.00003 -0.00563 -0.01333 -0.01896 0.93664 D45 -1.16643 -0.00011 -0.00552 -0.01315 -0.01867 -1.18511 D46 -0.96248 0.00003 0.00040 -0.00022 0.00018 -0.96230 D47 1.10753 0.00009 0.00074 0.00005 0.00079 1.10833 D48 -3.03052 0.00005 0.00042 -0.00027 0.00015 -3.03037 D49 1.24108 -0.00005 0.00015 -0.00037 -0.00022 1.24086 D50 -2.97209 0.00001 0.00049 -0.00010 0.00039 -2.97170 D51 -0.82696 -0.00003 0.00018 -0.00043 -0.00025 -0.82721 D52 -3.01758 -0.00004 0.00069 -0.00044 0.00026 -3.01732 D53 -0.94757 0.00002 0.00103 -0.00017 0.00087 -0.94670 D54 1.19757 -0.00001 0.00072 -0.00049 0.00023 1.19780 D55 1.49448 -0.00004 -0.00008 -0.00062 -0.00070 1.49379 D56 -0.67518 -0.00006 -0.00011 -0.00045 -0.00057 -0.67575 D57 -2.72444 0.00000 -0.00040 -0.00045 -0.00085 -2.72530 D58 0.92983 -0.00004 -0.00048 0.00063 0.00016 0.92999 D59 -1.20294 0.00000 -0.00056 0.00084 0.00029 -1.20265 D60 2.99787 -0.00003 -0.00057 0.00072 0.00015 2.99802 D61 -1.17183 -0.00001 -0.00063 0.00045 -0.00017 -1.17200 D62 2.97859 0.00004 -0.00071 0.00067 -0.00004 2.97854 D63 0.89621 0.00001 -0.00073 0.00054 -0.00019 0.89603 D64 3.03390 -0.00002 -0.00070 0.00046 -0.00024 3.03366 D65 0.90113 0.00002 -0.00078 0.00067 -0.00011 0.90101 D66 -1.18124 -0.00001 -0.00080 0.00054 -0.00026 -1.18150 D67 0.69128 0.00000 -0.00702 0.00046 -0.00657 0.68471 D68 2.82037 0.00004 -0.00685 0.00040 -0.00645 2.81392 D69 -1.39954 0.00005 -0.00692 0.00053 -0.00639 -1.40593 D70 1.18333 -0.00006 0.00326 0.00044 0.00369 1.18703 D71 -2.97054 -0.00009 0.00350 0.00070 0.00420 -2.96634 D72 -0.92777 -0.00006 0.00360 0.00080 0.00439 -0.92338 Item Value Threshold Converged? Maximum Force 0.000291 0.002500 YES RMS Force 0.000081 0.001667 YES Maximum Displacement 0.027431 0.010000 NO RMS Displacement 0.003058 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525823 0.000000 3 C 1.524369 2.522055 0.000000 4 C 2.525013 2.974866 1.544908 0.000000 5 C 2.528632 1.532345 2.959715 2.553414 0.000000 6 C 2.953835 2.544492 2.531950 1.548436 1.536389 7 O 2.422507 1.429610 3.772326 4.233875 2.370673 8 O 2.986699 2.422691 3.573624 2.978720 1.432803 9 O 1.425072 2.367222 2.450009 3.801676 3.744218 10 O 3.552154 2.959519 2.991011 2.467211 2.365996 11 O 2.344155 3.722047 1.425095 2.486977 4.262327 12 O 3.050224 3.650111 2.473722 1.415001 3.076304 13 H 1.099727 2.150575 2.134532 2.744409 2.786937 14 H 2.151324 1.098136 2.800438 3.405792 2.160667 15 H 2.147511 2.754381 1.100828 2.156117 3.299098 16 H 3.462556 3.944741 2.157340 1.102181 3.487545 17 H 3.467611 2.156609 3.924105 3.490981 1.098255 18 H 3.913026 3.471817 3.470427 2.157356 2.146878 19 H 2.431970 1.936594 3.904401 4.669594 3.195143 20 H 3.008525 2.380759 3.964972 3.697901 1.926462 21 H 1.933809 3.203929 2.529685 3.976759 4.442548 22 H 4.260292 3.868939 3.400979 2.688317 3.212611 23 H 3.204266 4.459734 1.965777 2.620931 4.802953 24 H 2.909435 3.268825 2.828994 1.936060 2.585945 6 7 8 9 10 6 C 0.000000 7 O 3.753217 0.000000 8 O 2.396452 2.706086 0.000000 9 O 4.254795 2.817106 4.258882 0.000000 10 O 1.426666 4.248792 3.607944 4.565791 0.000000 11 O 3.821125 4.764708 4.595544 2.778678 4.333747 12 O 2.445591 4.605247 2.796840 4.366692 3.695559 13 H 3.316671 2.623474 2.675500 2.072232 4.245562 14 H 2.846284 2.085856 3.363764 2.582622 2.697122 15 H 2.752941 4.097206 4.246721 2.694900 2.641791 16 H 2.164054 5.271242 3.981860 4.594550 2.669048 17 H 2.156048 2.662420 2.081734 4.517052 2.527714 18 H 1.099524 4.503567 2.549306 5.273036 2.094114 19 H 4.435989 0.972634 3.502892 2.318380 4.863973 20 H 3.201338 2.130565 0.975787 4.063792 4.276484 21 H 4.739000 3.711419 4.840573 0.971778 5.100675 22 H 1.955238 5.191745 4.312094 5.272792 0.969421 23 H 4.065716 5.607646 5.166505 3.692385 4.486417 24 H 2.435233 3.995290 1.947810 4.274167 3.823126 11 12 13 14 15 11 O 0.000000 12 O 2.898334 0.000000 13 H 2.571343 2.715203 0.000000 14 H 4.053772 4.378939 3.055184 0.000000 15 H 2.083319 3.386069 3.043883 2.580623 0.000000 16 H 2.784787 2.018901 3.754026 4.184142 2.435476 17 H 5.283172 4.070916 3.800796 2.433406 4.060864 18 H 4.622613 2.591063 4.071630 3.849214 3.768787 19 H 4.686951 5.043128 2.654479 2.413320 4.206707 20 H 4.905924 3.503783 2.599099 3.390969 4.642359 21 H 2.323887 4.430512 2.338685 3.446427 2.859127 22 H 4.590563 3.905755 4.916660 3.606797 2.991586 23 H 0.969375 3.051932 3.437992 4.707926 2.388169 24 H 3.426506 0.976897 2.390776 4.155300 3.767862 16 17 18 19 20 16 H 0.000000 17 H 4.294098 0.000000 18 H 2.524988 2.511827 0.000000 19 H 5.685507 3.580780 5.277122 0.000000 20 H 4.762001 2.420094 3.489099 2.885706 0.000000 21 H 4.647712 5.311294 5.727222 3.194022 4.707002 22 H 2.484065 3.387518 2.295747 5.785379 5.072961 23 H 2.518610 5.796695 4.754672 5.596799 5.605593 24 H 2.793914 3.560817 2.535625 4.510492 2.615446 21 22 23 24 21 H 0.000000 22 H 5.692045 0.000000 23 H 3.221486 4.536711 0.000000 24 H 4.484520 4.217948 3.790607 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600048 1.074589 -0.070733 2 6 0 1.341038 -0.152680 0.451649 3 6 0 -0.861094 1.073553 0.363738 4 6 0 -1.576311 -0.204415 -0.128200 5 6 0 0.646174 -1.451625 0.029764 6 6 0 -0.842745 -1.457932 0.408672 7 8 0 2.657491 -0.203847 -0.103435 8 8 0 0.731282 -1.600371 -1.392753 9 8 0 1.306776 2.213965 0.412162 10 8 0 -0.883675 -1.531706 1.832842 11 8 0 -1.410099 2.276694 -0.167242 12 8 0 -1.719284 -0.259908 -1.534865 13 1 0 0.623252 1.063664 -1.170161 14 1 0 1.386888 -0.104212 1.547757 15 1 0 -0.902316 1.084107 1.463743 16 1 0 -2.599713 -0.200994 0.280992 17 1 0 1.139234 -2.298555 0.525509 18 1 0 -1.305116 -2.343266 -0.051056 19 1 0 3.003492 0.703686 -0.051621 20 1 0 1.628369 -1.290692 -1.619674 21 1 0 0.779519 2.987274 0.150730 22 1 0 -1.801866 -1.698214 2.095476 23 1 0 -2.362889 2.291841 0.010658 24 1 0 -0.891440 -0.642210 -1.885361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0073571 1.0032101 0.7142704 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.3530225197 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147040362 A.U. after 10 cycles Convg = 0.3250D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000291759 RMS 0.000072173 Step number 24 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.91D+00 RLast= 3.64D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00075 0.00562 0.00646 0.00822 0.00930 Eigenvalues --- 0.01083 0.01293 0.01365 0.01508 0.02299 Eigenvalues --- 0.02600 0.04621 0.04731 0.04867 0.04926 Eigenvalues --- 0.05100 0.05480 0.05720 0.05936 0.06116 Eigenvalues --- 0.06452 0.06995 0.07322 0.07544 0.07686 Eigenvalues --- 0.08162 0.08367 0.10363 0.11524 0.12405 Eigenvalues --- 0.15683 0.15919 0.16052 0.16420 0.16610 Eigenvalues --- 0.17035 0.17590 0.18024 0.18591 0.20862 Eigenvalues --- 0.22309 0.24181 0.26625 0.27601 0.27984 Eigenvalues --- 0.29727 0.31231 0.33931 0.34357 0.34405 Eigenvalues --- 0.34509 0.34636 0.35194 0.40056 0.40747 Eigenvalues --- 0.41426 0.42154 0.43218 0.43598 0.49306 Eigenvalues --- 0.51123 0.51452 0.51510 0.51570 0.51990 Eigenvalues --- 0.602891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.182 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.92782 -0.66698 0.35204 -1.26245 0.66369 DIIS coeff's: -0.12456 -0.02778 0.15550 -0.02721 0.01806 DIIS coeff's: -0.01964 0.06156 -0.10942 0.05424 0.00513 Cosine: 0.772 > 0.500 Length: 1.324 GDIIS step was calculated using 15 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00609918 RMS(Int)= 0.00011634 Iteration 2 RMS(Cart)= 0.00011318 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88339 0.00003 0.00061 0.00026 0.00085 2.88424 R2 2.88064 -0.00029 0.00023 0.00004 0.00027 2.88091 R3 2.69300 0.00002 0.00026 0.00024 0.00050 2.69349 R4 2.07818 -0.00006 0.00004 -0.00003 0.00001 2.07819 R5 2.89571 -0.00008 -0.00042 -0.00056 -0.00099 2.89472 R6 2.70157 -0.00015 -0.00077 -0.00029 -0.00106 2.70051 R7 2.07518 -0.00004 0.00021 -0.00002 0.00020 2.07537 R8 2.91945 0.00022 0.00005 -0.00040 -0.00035 2.91910 R9 2.69304 0.00000 -0.00025 0.00027 0.00001 2.69305 R10 2.08026 0.00001 0.00023 -0.00015 0.00008 2.08035 R11 2.92612 -0.00001 -0.00004 0.00022 0.00019 2.92631 R12 2.67396 0.00024 0.00017 0.00020 0.00037 2.67433 R13 2.08282 -0.00001 0.00029 -0.00019 0.00011 2.08293 R14 2.90335 0.00005 0.00067 -0.00001 0.00066 2.90402 R15 2.70760 0.00023 -0.00017 0.00003 -0.00014 2.70746 R16 2.07540 0.00001 -0.00006 0.00004 -0.00001 2.07539 R17 2.69601 -0.00005 -0.00033 -0.00001 -0.00034 2.69567 R18 2.07780 0.00004 0.00021 -0.00002 0.00019 2.07799 R19 1.83801 -0.00006 -0.00007 -0.00017 -0.00023 1.83778 R20 1.84397 -0.00002 -0.00033 -0.00014 -0.00047 1.84350 R21 1.83639 0.00001 -0.00007 -0.00005 -0.00011 1.83628 R22 1.83194 0.00002 -0.00006 0.00001 -0.00005 1.83189 R23 1.83185 -0.00004 0.00003 -0.00004 -0.00001 1.83184 R24 1.84607 0.00012 -0.00019 -0.00016 -0.00035 1.84571 A1 1.94697 0.00009 0.00027 0.00077 0.00104 1.94801 A2 1.86109 -0.00000 -0.00053 -0.00033 -0.00084 1.86024 A3 1.90078 0.00001 -0.00011 0.00021 0.00011 1.90089 A4 1.95986 -0.00005 0.00046 -0.00003 0.00045 1.96031 A5 1.88090 -0.00009 -0.00018 -0.00070 -0.00089 1.88001 A6 1.91372 0.00005 0.00005 0.00010 0.00014 1.91386 A7 1.94695 0.00000 -0.00029 0.00027 -0.00001 1.94693 A8 1.92096 0.00001 0.00020 -0.00033 -0.00012 1.92084 A9 1.90340 -0.00005 0.00008 -0.00033 -0.00025 1.90315 A10 1.85494 -0.00004 0.00031 0.00013 0.00045 1.85538 A11 1.90833 0.00002 -0.00058 0.00048 -0.00010 1.90823 A12 1.92911 0.00006 0.00026 -0.00020 0.00006 1.92916 A13 1.93216 -0.00012 -0.00034 -0.00031 -0.00065 1.93152 A14 1.83640 0.00007 0.00055 -0.00024 0.00032 1.83673 A15 1.89725 -0.00001 -0.00005 0.00075 0.00069 1.89795 A16 1.98383 -0.00002 -0.00049 0.00024 -0.00024 1.98358 A17 1.88471 0.00010 0.00087 -0.00038 0.00049 1.88520 A18 1.92815 -0.00003 -0.00059 -0.00001 -0.00060 1.92755 A19 1.91764 0.00007 0.00021 0.00027 0.00051 1.91815 A20 1.97770 -0.00008 -0.00112 0.00022 -0.00092 1.97678 A21 1.88502 0.00006 0.00014 0.00013 0.00026 1.88528 A22 1.93992 0.00006 0.00102 0.00011 0.00114 1.94105 A23 1.88986 -0.00011 -0.00099 0.00023 -0.00077 1.88909 A24 1.84977 -0.00001 0.00070 -0.00099 -0.00028 1.84949 A25 1.95523 0.00004 -0.00050 -0.00027 -0.00078 1.95445 A26 1.91178 -0.00009 0.00072 0.00014 0.00086 1.91264 A27 1.90270 0.00005 -0.00049 0.00068 0.00020 1.90289 A28 1.87758 0.00002 0.00042 -0.00069 -0.00028 1.87730 A29 1.89715 -0.00003 -0.00057 0.00030 -0.00026 1.89689 A30 1.91923 0.00001 0.00041 -0.00018 0.00025 1.91948 A31 1.95010 -0.00009 0.00052 0.00024 0.00077 1.95088 A32 1.95453 0.00000 -0.00094 0.00007 -0.00086 1.95367 A33 1.88352 0.00005 -0.00032 0.00027 -0.00005 1.88347 A34 1.84856 0.00006 0.00075 -0.00007 0.00067 1.84923 A35 1.88359 -0.00001 -0.00031 -0.00029 -0.00060 1.88298 A36 1.94301 -0.00001 0.00032 -0.00024 0.00009 1.94310 A37 1.84782 0.00007 0.00060 -0.00008 0.00052 1.84834 A38 1.82611 0.00026 0.00151 -0.00020 0.00131 1.82742 A39 1.85043 -0.00001 0.00070 0.00043 0.00113 1.85155 A40 1.88231 0.00007 -0.00027 0.00037 0.00010 1.88241 A41 1.90018 -0.00006 0.00029 0.00022 0.00050 1.90069 A42 1.86126 0.00016 0.00089 -0.00075 0.00014 1.86140 D1 0.96621 0.00006 0.00107 -0.00070 0.00037 0.96658 D2 3.02078 0.00002 0.00141 -0.00058 0.00084 3.02162 D3 -1.14341 0.00006 0.00191 -0.00125 0.00067 -1.14274 D4 3.11178 0.00004 0.00149 -0.00048 0.00100 3.11278 D5 -1.11684 -0.00000 0.00184 -0.00036 0.00147 -1.11537 D6 1.00216 0.00004 0.00234 -0.00103 0.00131 1.00346 D7 -1.10763 0.00011 0.00120 -0.00044 0.00076 -1.10686 D8 0.94694 0.00006 0.00155 -0.00032 0.00123 0.94817 D9 3.06594 0.00011 0.00205 -0.00098 0.00107 3.06700 D10 -1.01180 -0.00002 -0.00008 0.00104 0.00095 -1.01085 D11 3.12120 0.00003 0.00033 0.00108 0.00141 3.12261 D12 1.05564 0.00003 0.00075 0.00085 0.00160 1.05724 D13 -3.09989 -0.00004 0.00005 0.00095 0.00100 -3.09890 D14 1.03311 0.00001 0.00046 0.00099 0.00146 1.03456 D15 -1.03245 0.00001 0.00088 0.00076 0.00164 -1.03081 D16 1.07385 -0.00001 -0.00018 0.00131 0.00113 1.07499 D17 -1.07633 0.00004 0.00024 0.00135 0.00159 -1.07474 D18 3.14130 0.00004 0.00066 0.00112 0.00178 -3.14011 D19 -3.04504 -0.00002 -0.00365 -0.00315 -0.00680 -3.05183 D20 -0.90755 0.00005 -0.00336 -0.00244 -0.00580 -0.91335 D21 1.18288 -0.00006 -0.00325 -0.00327 -0.00653 1.17635 D22 -0.92244 0.00005 -0.00048 0.00061 0.00013 -0.92231 D23 1.15955 0.00005 0.00019 -0.00033 -0.00014 1.15941 D24 -3.02289 0.00004 0.00086 -0.00005 0.00082 -3.02207 D25 -3.01637 0.00006 -0.00078 0.00078 0.00001 -3.01636 D26 -0.93437 0.00006 -0.00010 -0.00016 -0.00026 -0.93463 D27 1.16638 0.00005 0.00057 0.00012 0.00069 1.16707 D28 1.18430 0.00001 -0.00095 0.00069 -0.00026 1.18404 D29 -3.01689 0.00000 -0.00027 -0.00025 -0.00053 -3.01742 D30 -0.91614 -0.00001 0.00040 0.00003 0.00042 -0.91572 D31 0.76251 0.00002 0.00126 0.00247 0.00374 0.76625 D32 2.87323 0.00001 0.00123 0.00269 0.00392 2.87716 D33 -1.34107 0.00004 0.00086 0.00323 0.00410 -1.33697 D34 1.00054 0.00006 -0.00085 -0.00065 -0.00149 0.99905 D35 -1.18106 -0.00001 -0.00155 -0.00116 -0.00269 -1.18375 D36 3.05856 0.00000 -0.00185 -0.00014 -0.00197 3.05659 D37 3.06292 0.00005 -0.00066 -0.00101 -0.00169 3.06123 D38 0.88132 -0.00002 -0.00136 -0.00153 -0.00289 0.87842 D39 -1.16224 -0.00001 -0.00167 -0.00051 -0.00217 -1.16442 D40 -1.07451 0.00007 -0.00109 -0.00115 -0.00225 -1.07676 D41 3.02708 0.00000 -0.00179 -0.00166 -0.00346 3.02362 D42 0.98352 0.00002 -0.00210 -0.00064 -0.00274 0.98078 D43 3.05342 -0.00012 -0.02524 -0.01620 -0.04144 3.01198 D44 0.93664 -0.00001 -0.02492 -0.01579 -0.04071 0.89593 D45 -1.18511 -0.00011 -0.02528 -0.01545 -0.04074 -1.22585 D46 -0.96230 0.00000 0.00048 -0.00034 0.00014 -0.96216 D47 1.10833 0.00002 0.00115 -0.00022 0.00093 1.10926 D48 -3.03037 0.00004 0.00075 -0.00030 0.00046 -3.02991 D49 1.24086 -0.00001 -0.00007 0.00022 0.00015 1.24101 D50 -2.97170 0.00001 0.00060 0.00033 0.00095 -2.97075 D51 -0.82721 0.00003 0.00021 0.00026 0.00047 -0.82673 D52 -3.01732 -0.00005 0.00077 -0.00078 -0.00001 -3.01733 D53 -0.94670 -0.00004 0.00144 -0.00066 0.00078 -0.94592 D54 1.19780 -0.00001 0.00105 -0.00074 0.00031 1.19810 D55 1.49379 0.00000 0.00422 -0.00130 0.00292 1.49671 D56 -0.67575 -0.00008 0.00397 -0.00190 0.00206 -0.67369 D57 -2.72530 0.00003 0.00420 -0.00166 0.00255 -2.72275 D58 0.92999 -0.00005 0.00002 0.00004 0.00008 0.93007 D59 -1.20265 -0.00004 0.00036 -0.00014 0.00024 -1.20241 D60 2.99802 -0.00005 -0.00025 0.00033 0.00009 2.99811 D61 -1.17200 0.00002 -0.00082 0.00048 -0.00034 -1.17234 D62 2.97854 0.00003 -0.00048 0.00031 -0.00018 2.97837 D63 0.89603 0.00002 -0.00110 0.00077 -0.00033 0.89570 D64 3.03366 0.00001 -0.00127 0.00092 -0.00034 3.03332 D65 0.90101 0.00002 -0.00092 0.00074 -0.00018 0.90084 D66 -1.18150 0.00001 -0.00154 0.00121 -0.00033 -1.18183 D67 0.68471 0.00010 0.00379 0.00174 0.00551 0.69022 D68 2.81392 0.00011 0.00382 0.00107 0.00490 2.81882 D69 -1.40593 0.00009 0.00363 0.00093 0.00458 -1.40136 D70 1.18703 -0.00004 0.00528 -0.00263 0.00264 1.18966 D71 -2.96634 -0.00011 0.00585 -0.00234 0.00352 -2.96283 D72 -0.92338 -0.00010 0.00608 -0.00285 0.00323 -0.92014 Item Value Threshold Converged? Maximum Force 0.000292 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.057529 0.010000 NO RMS Displacement 0.006097 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526275 0.000000 3 C 1.524512 2.523439 0.000000 4 C 2.524413 2.975011 1.544723 0.000000 5 C 2.528560 1.531821 2.961312 2.554458 0.000000 6 C 2.952768 2.543681 2.532331 1.548538 1.536740 7 O 2.422326 1.429048 3.772815 4.233868 2.370200 8 O 2.987273 2.422931 3.575100 2.979773 1.432727 9 O 1.425336 2.367054 2.450716 3.801674 3.743762 10 O 3.551203 2.959160 2.991113 2.466438 2.366736 11 O 2.344565 3.723328 1.425101 2.486628 4.263289 12 O 3.050174 3.651414 2.472976 1.415194 3.078726 13 H 1.099730 2.151051 2.133996 2.743496 2.786712 14 H 2.151610 1.098240 2.801517 3.405363 2.160209 15 H 2.148180 2.757278 1.100871 2.156357 3.302492 16 H 3.462266 3.944631 2.157414 1.102237 3.488078 17 H 3.467693 2.156289 3.925531 3.491645 1.098247 18 H 3.911977 3.470910 3.470692 2.157480 2.146805 19 H 2.433438 1.936371 3.905720 4.670660 3.195146 20 H 3.014165 2.384512 3.970656 3.701706 1.927141 21 H 1.934775 3.204657 2.533804 3.979832 4.443447 22 H 4.260733 3.869269 3.402859 2.688652 3.213007 23 H 3.202912 4.460056 1.966115 2.604926 4.794939 24 H 2.910902 3.271485 2.829581 1.936190 2.588958 6 7 8 9 10 6 C 0.000000 7 O 3.752557 0.000000 8 O 2.396440 2.706934 0.000000 9 O 4.254016 2.815440 4.259084 0.000000 10 O 1.426487 4.248449 3.608172 4.565124 0.000000 11 O 3.821228 4.764900 4.596048 2.780595 4.334061 12 O 2.446782 4.606876 2.799763 4.366894 3.695735 13 H 3.315393 2.624057 2.676029 2.072564 4.244466 14 H 2.845098 2.085487 3.363927 2.582676 2.696242 15 H 2.754940 4.098930 4.249538 2.695566 2.643732 16 H 2.163609 5.270975 3.982565 4.595072 2.667113 17 H 2.156159 2.662600 2.081841 4.516612 2.528370 18 H 1.099624 4.502965 2.548611 5.272278 2.094097 19 H 4.435663 0.972510 3.505462 2.317349 4.862838 20 H 3.202479 2.134472 0.975536 4.068831 4.277963 21 H 4.741108 3.708496 4.840630 0.971718 5.103829 22 H 1.955129 5.191684 4.311738 5.274027 0.969392 23 H 4.056246 5.605022 5.148905 3.703382 4.488265 24 H 2.436181 3.998623 1.951387 4.275806 3.823759 11 12 13 14 15 11 O 0.000000 12 O 2.895668 0.000000 13 H 2.570271 2.714724 0.000000 14 H 4.055336 4.379639 3.055561 0.000000 15 H 2.082937 3.385740 3.043913 2.583461 0.000000 16 H 2.785622 2.018897 3.753590 4.183212 2.434997 17 H 5.284155 4.073283 3.800944 2.432903 4.064259 18 H 4.622385 2.592316 4.070221 3.848024 3.770599 19 H 4.688756 5.046481 2.658120 2.411668 4.207938 20 H 4.911108 3.509052 2.605237 3.394167 4.649025 21 H 2.329288 4.431779 2.337373 3.448555 2.863832 22 H 4.592990 3.906108 4.916539 3.606831 2.995313 23 H 0.969371 3.019192 3.424655 4.716522 2.403117 24 H 3.425010 0.976710 2.391722 4.157447 3.769287 16 17 18 19 20 16 H 0.000000 17 H 4.293958 0.000000 18 H 2.524602 2.511597 0.000000 19 H 5.686230 3.580440 5.277093 0.000000 20 H 4.765289 2.419210 3.488342 2.892375 0.000000 21 H 4.652465 5.312200 5.729074 3.191232 4.710991 22 H 2.483312 3.387038 2.294723 5.785037 5.073921 23 H 2.506451 5.791097 4.739360 5.599002 5.594225 24 H 2.793483 3.563822 2.535671 4.515896 2.621286 21 22 23 24 21 H 0.000000 22 H 5.697883 0.000000 23 H 3.238128 4.540957 0.000000 24 H 4.486093 4.218061 3.761136 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570583 1.090195 -0.069693 2 6 0 1.345579 -0.117512 0.450249 3 6 0 -0.889728 1.050432 0.366252 4 6 0 -1.570372 -0.246169 -0.125396 5 6 0 0.686011 -1.433857 0.027541 6 6 0 -0.802011 -1.480025 0.408634 7 8 0 2.661900 -0.131586 -0.105879 8 8 0 0.772608 -1.579289 -1.395152 9 8 0 1.248353 2.247258 0.413437 10 8 0 -0.839866 -1.556124 1.832587 11 8 0 -1.471503 2.238185 -0.164496 12 8 0 -1.715338 -0.302549 -1.532016 13 1 0 0.591979 1.081056 -1.169178 14 1 0 1.391048 -0.069217 1.546484 15 1 0 -0.930916 1.060528 1.466306 16 1 0 -2.592614 -0.271756 0.286055 17 1 0 1.201874 -2.267808 0.522069 18 1 0 -1.240867 -2.377064 -0.051690 19 1 0 2.984614 0.784111 -0.049925 20 1 0 1.662042 -1.250333 -1.623989 21 1 0 0.704449 3.007887 0.149148 22 1 0 -1.752436 -1.750322 2.095691 23 1 0 -2.429507 2.210703 -0.019055 24 1 0 -0.879279 -0.663344 -1.885279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0074548 1.0029327 0.7141298 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.3044036317 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147056683 A.U. after 10 cycles Convg = 0.6388D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000429645 RMS 0.000087850 Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.34D+00 RLast= 7.37D-02 DXMaxT set to 2.21D-01 Eigenvalues --- 0.00034 0.00556 0.00637 0.00694 0.00908 Eigenvalues --- 0.01069 0.01135 0.01419 0.01611 0.02292 Eigenvalues --- 0.02544 0.04657 0.04767 0.04869 0.04880 Eigenvalues --- 0.05103 0.05479 0.05766 0.05935 0.06093 Eigenvalues --- 0.06444 0.06975 0.07312 0.07536 0.07670 Eigenvalues --- 0.07942 0.08375 0.10330 0.11588 0.12527 Eigenvalues --- 0.15679 0.15982 0.16087 0.16469 0.16802 Eigenvalues --- 0.17105 0.17873 0.18213 0.18875 0.21003 Eigenvalues --- 0.22753 0.24135 0.26681 0.27752 0.28153 Eigenvalues --- 0.30656 0.31364 0.34077 0.34371 0.34400 Eigenvalues --- 0.34529 0.34716 0.35558 0.40371 0.41144 Eigenvalues --- 0.41570 0.42429 0.43367 0.43691 0.50785 Eigenvalues --- 0.51305 0.51497 0.51535 0.51660 0.54598 Eigenvalues --- 0.636401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.392 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.24568 -2.10947 0.94705 0.66709 -1.81724 DIIS coeff's: 0.86608 0.11659 0.06471 0.06395 -0.01014 DIIS coeff's: -0.03569 -0.00436 0.05888 -0.08530 0.02525 DIIS coeff's: 0.00693 Cosine: 0.736 > 0.500 Length: 1.165 GDIIS step was calculated using 16 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00805367 RMS(Int)= 0.00020514 Iteration 2 RMS(Cart)= 0.00019997 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88424 -0.00018 0.00043 0.00020 0.00062 2.88486 R2 2.88091 -0.00043 0.00005 0.00020 0.00026 2.88117 R3 2.69349 -0.00008 0.00028 0.00022 0.00050 2.69399 R4 2.07819 -0.00011 -0.00005 -0.00011 -0.00016 2.07803 R5 2.89472 0.00011 -0.00041 -0.00015 -0.00056 2.89417 R6 2.70051 0.00010 -0.00094 0.00017 -0.00077 2.69974 R7 2.07537 -0.00007 0.00019 -0.00002 0.00018 2.07555 R8 2.91910 0.00027 0.00014 -0.00043 -0.00029 2.91881 R9 2.69305 -0.00002 -0.00012 0.00013 0.00001 2.69306 R10 2.08035 -0.00001 0.00005 -0.00008 -0.00003 2.08032 R11 2.92631 -0.00008 0.00017 0.00004 0.00022 2.92653 R12 2.67433 0.00024 0.00023 0.00035 0.00059 2.67492 R13 2.08293 -0.00004 0.00008 -0.00003 0.00006 2.08298 R14 2.90402 -0.00025 0.00016 -0.00035 -0.00019 2.90383 R15 2.70746 0.00014 -0.00029 0.00005 -0.00024 2.70722 R16 2.07539 0.00001 0.00001 -0.00004 -0.00002 2.07536 R17 2.69567 -0.00003 -0.00046 -0.00010 -0.00056 2.69511 R18 2.07799 -0.00001 0.00015 0.00000 0.00015 2.07814 R19 1.83778 0.00004 -0.00016 -0.00000 -0.00016 1.83762 R20 1.84350 0.00013 -0.00028 -0.00003 -0.00031 1.84319 R21 1.83628 -0.00000 -0.00011 -0.00008 -0.00019 1.83609 R22 1.83189 0.00004 -0.00002 -0.00001 -0.00003 1.83186 R23 1.83184 -0.00006 -0.00006 0.00002 -0.00003 1.83181 R24 1.84571 0.00028 -0.00021 0.00008 -0.00012 1.84559 A1 1.94801 0.00010 0.00090 0.00075 0.00165 1.94966 A2 1.86024 -0.00001 -0.00087 -0.00066 -0.00152 1.85873 A3 1.90089 -0.00000 0.00013 -0.00011 0.00001 1.90090 A4 1.96031 -0.00004 0.00067 0.00030 0.00098 1.96129 A5 1.88001 -0.00010 -0.00073 -0.00050 -0.00124 1.87878 A6 1.91386 0.00005 -0.00011 0.00022 0.00011 1.91397 A7 1.94693 -0.00002 -0.00023 0.00004 -0.00018 1.94676 A8 1.92084 -0.00001 -0.00029 -0.00020 -0.00048 1.92036 A9 1.90315 -0.00000 -0.00025 -0.00009 -0.00035 1.90280 A10 1.85538 -0.00002 0.00047 -0.00021 0.00026 1.85565 A11 1.90823 0.00001 0.00027 0.00007 0.00033 1.90856 A12 1.92916 0.00006 0.00004 0.00040 0.00044 1.92960 A13 1.93152 -0.00015 -0.00113 0.00011 -0.00102 1.93050 A14 1.83673 0.00004 0.00029 0.00030 0.00060 1.83732 A15 1.89795 0.00003 0.00087 0.00028 0.00114 1.89909 A16 1.98358 0.00003 -0.00013 0.00032 0.00021 1.98379 A17 1.88520 0.00007 0.00055 -0.00058 -0.00002 1.88518 A18 1.92755 -0.00002 -0.00046 -0.00040 -0.00085 1.92670 A19 1.91815 0.00016 0.00104 0.00007 0.00114 1.91929 A20 1.97678 -0.00007 -0.00117 0.00073 -0.00045 1.97633 A21 1.88528 0.00003 0.00030 -0.00028 0.00001 1.88529 A22 1.94105 -0.00003 0.00122 -0.00034 0.00089 1.94194 A23 1.88909 -0.00012 -0.00104 -0.00010 -0.00115 1.88794 A24 1.84949 0.00003 -0.00046 -0.00014 -0.00060 1.84889 A25 1.95445 0.00012 -0.00094 0.00015 -0.00079 1.95366 A26 1.91264 -0.00016 0.00075 -0.00072 0.00004 1.91267 A27 1.90289 0.00005 0.00021 0.00053 0.00075 1.90364 A28 1.87730 -0.00002 -0.00029 -0.00016 -0.00046 1.87684 A29 1.89689 -0.00004 -0.00028 0.00035 0.00008 1.89697 A30 1.91948 0.00006 0.00054 -0.00016 0.00038 1.91986 A31 1.95088 -0.00019 0.00074 0.00017 0.00093 1.95181 A32 1.95367 0.00010 -0.00077 0.00029 -0.00047 1.95320 A33 1.88347 0.00005 -0.00014 -0.00007 -0.00022 1.88325 A34 1.84923 0.00001 0.00034 -0.00039 -0.00007 1.84916 A35 1.88298 0.00005 -0.00060 0.00018 -0.00042 1.88256 A36 1.94310 -0.00003 0.00045 -0.00019 0.00026 1.94337 A37 1.84834 -0.00005 0.00045 -0.00058 -0.00013 1.84821 A38 1.82742 0.00005 0.00082 0.00009 0.00091 1.82833 A39 1.85155 -0.00005 0.00111 0.00030 0.00141 1.85296 A40 1.88241 0.00008 0.00040 -0.00009 0.00030 1.88272 A41 1.90069 -0.00007 0.00023 0.00085 0.00108 1.90177 A42 1.86140 0.00019 0.00064 -0.00017 0.00047 1.86186 D1 0.96658 0.00003 0.00173 -0.00135 0.00037 0.96696 D2 3.02162 -0.00002 0.00200 -0.00171 0.00029 3.02190 D3 -1.14274 0.00004 0.00171 -0.00140 0.00030 -1.14243 D4 3.11278 0.00004 0.00255 -0.00096 0.00159 3.11437 D5 -1.11537 -0.00002 0.00282 -0.00132 0.00150 -1.11387 D6 1.00346 0.00005 0.00253 -0.00101 0.00152 1.00498 D7 -1.10686 0.00009 0.00201 -0.00112 0.00089 -1.10598 D8 0.94817 0.00004 0.00228 -0.00148 0.00080 0.94897 D9 3.06700 0.00010 0.00199 -0.00117 0.00082 3.06782 D10 -1.01085 -0.00000 0.00045 0.00121 0.00165 -1.00920 D11 3.12261 0.00003 0.00104 0.00057 0.00161 3.12422 D12 1.05724 0.00002 0.00099 0.00073 0.00172 1.05896 D13 -3.09890 -0.00003 0.00044 0.00132 0.00176 -3.09713 D14 1.03456 0.00000 0.00103 0.00069 0.00172 1.03629 D15 -1.03081 -0.00001 0.00098 0.00085 0.00183 -1.02898 D16 1.07499 -0.00000 0.00066 0.00119 0.00185 1.07684 D17 -1.07474 0.00003 0.00125 0.00056 0.00181 -1.07293 D18 -3.14011 0.00001 0.00120 0.00072 0.00192 -3.13819 D19 -3.05183 -0.00003 -0.00587 -0.00343 -0.00930 -3.06113 D20 -0.91335 0.00006 -0.00490 -0.00277 -0.00767 -0.92102 D21 1.17635 -0.00005 -0.00547 -0.00305 -0.00852 1.16783 D22 -0.92231 0.00002 -0.00068 0.00078 0.00011 -0.92221 D23 1.15941 -0.00004 -0.00115 0.00021 -0.00094 1.15847 D24 -3.02207 -0.00003 0.00010 -0.00010 0.00000 -3.02206 D25 -3.01636 0.00007 -0.00052 0.00113 0.00062 -3.01574 D26 -0.93463 0.00001 -0.00099 0.00056 -0.00043 -0.93506 D27 1.16707 0.00002 0.00027 0.00025 0.00052 1.16759 D28 1.18404 0.00001 -0.00097 0.00074 -0.00022 1.18381 D29 -3.01742 -0.00005 -0.00144 0.00017 -0.00127 -3.01870 D30 -0.91572 -0.00004 -0.00019 -0.00014 -0.00032 -0.91604 D31 0.76625 0.00002 0.00063 0.00290 0.00353 0.76978 D32 2.87716 -0.00003 0.00049 0.00271 0.00320 2.88036 D33 -1.33697 -0.00000 0.00110 0.00289 0.00399 -1.33298 D34 0.99905 0.00006 -0.00190 -0.00066 -0.00254 0.99651 D35 -1.18375 0.00004 -0.00347 -0.00081 -0.00427 -1.18802 D36 3.05659 0.00002 -0.00240 -0.00089 -0.00327 3.05332 D37 3.06123 0.00002 -0.00237 0.00001 -0.00236 3.05887 D38 0.87842 0.00000 -0.00394 -0.00014 -0.00408 0.87434 D39 -1.16442 -0.00002 -0.00287 -0.00022 -0.00309 -1.16751 D40 -1.07676 0.00006 -0.00261 -0.00070 -0.00333 -1.08009 D41 3.02362 0.00004 -0.00419 -0.00086 -0.00505 3.01857 D42 0.98078 0.00002 -0.00311 -0.00094 -0.00406 0.97672 D43 3.01198 -0.00014 -0.03939 -0.01532 -0.05471 2.95727 D44 0.89593 0.00001 -0.03813 -0.01584 -0.05397 0.84196 D45 -1.22585 -0.00009 -0.03843 -0.01502 -0.05345 -1.27930 D46 -0.96216 0.00001 0.00078 -0.00028 0.00050 -0.96166 D47 1.10926 -0.00003 0.00119 -0.00047 0.00073 1.10998 D48 -3.02991 0.00003 0.00117 -0.00057 0.00061 -3.02930 D49 1.24101 0.00001 0.00094 0.00048 0.00142 1.24244 D50 -2.97075 -0.00003 0.00135 0.00029 0.00165 -2.96911 D51 -0.82673 0.00003 0.00133 0.00019 0.00152 -0.82521 D52 -3.01733 -0.00004 0.00044 0.00007 0.00051 -3.01682 D53 -0.94592 -0.00009 0.00085 -0.00012 0.00074 -0.94518 D54 1.19810 -0.00002 0.00083 -0.00022 0.00061 1.19872 D55 1.49671 -0.00004 0.00412 -0.00113 0.00298 1.49970 D56 -0.67369 -0.00017 0.00265 -0.00153 0.00111 -0.67258 D57 -2.72275 -0.00002 0.00351 -0.00115 0.00237 -2.72038 D58 0.93007 -0.00008 -0.00031 0.00020 -0.00010 0.92997 D59 -1.20241 -0.00011 -0.00003 -0.00000 -0.00002 -1.20243 D60 2.99811 -0.00010 -0.00043 0.00033 -0.00008 2.99803 D61 -1.17234 0.00006 -0.00047 0.00110 0.00064 -1.17170 D62 2.97837 0.00004 -0.00018 0.00090 0.00071 2.97908 D63 0.89570 0.00004 -0.00058 0.00123 0.00065 0.89635 D64 3.03332 0.00002 -0.00080 0.00119 0.00039 3.03371 D65 0.90084 -0.00001 -0.00051 0.00099 0.00047 0.90131 D66 -1.18183 -0.00000 -0.00091 0.00132 0.00041 -1.18142 D67 0.69022 0.00002 0.00066 0.00036 0.00101 0.69123 D68 2.81882 0.00005 -0.00024 0.00002 -0.00021 2.81861 D69 -1.40136 0.00002 -0.00043 0.00026 -0.00017 -1.40153 D70 1.18966 0.00000 0.00196 -0.00434 -0.00239 1.18727 D71 -2.96283 -0.00016 0.00264 -0.00422 -0.00157 -2.96439 D72 -0.92014 -0.00011 0.00235 -0.00433 -0.00197 -0.92211 Item Value Threshold Converged? Maximum Force 0.000430 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.078431 0.010000 NO RMS Displacement 0.008051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526604 0.000000 3 C 1.524650 2.525239 0.000000 4 C 2.523504 2.974952 1.544567 0.000000 5 C 2.528436 1.531526 2.963431 2.555279 0.000000 6 C 2.951420 2.542675 2.533316 1.548655 1.536640 7 O 2.421869 1.428642 3.773465 4.233482 2.369874 8 O 2.986441 2.422615 3.575600 2.979807 1.432601 9 O 1.425599 2.366194 2.451850 3.801723 3.742950 10 O 3.549746 2.957877 2.992171 2.465903 2.366360 11 O 2.345213 3.724974 1.425107 2.486668 4.264655 12 O 3.051163 3.653679 2.472731 1.415505 3.081599 13 H 1.099647 2.151287 2.133129 2.742203 2.786178 14 H 2.151712 1.098334 2.803208 3.404927 2.160265 15 H 2.149135 2.761175 1.100856 2.156192 3.306868 16 H 3.461565 3.943992 2.157311 1.102267 3.488062 17 H 3.468028 2.156574 3.927975 3.492296 1.098235 18 H 3.910621 3.469956 3.471292 2.157481 2.146465 19 H 2.433940 1.935865 3.906386 4.670708 3.195010 20 H 3.014409 2.385411 3.971836 3.702077 1.927556 21 H 1.935901 3.204984 2.539477 3.984174 4.444417 22 H 4.258291 3.867629 3.402157 2.687136 3.212898 23 H 3.200237 4.459747 1.966823 2.585347 4.784217 24 H 2.913704 3.275753 2.831004 1.936735 2.593130 6 7 8 9 10 6 C 0.000000 7 O 3.751607 0.000000 8 O 2.395857 2.707001 0.000000 9 O 4.253046 2.812657 4.257531 0.000000 10 O 1.426189 4.247267 3.607481 4.564106 0.000000 11 O 3.821956 4.765007 4.595192 2.783503 4.335633 12 O 2.447872 4.609187 2.802280 4.368409 3.695933 13 H 3.313579 2.623933 2.674703 2.072806 4.242655 14 H 2.844176 2.085515 3.363936 2.581903 2.694876 15 H 2.757719 4.101710 4.251958 2.697065 2.647105 16 H 2.162873 5.270147 3.982339 4.595664 2.665191 17 H 2.156124 2.663248 2.081993 4.516143 2.528326 18 H 1.099705 4.502174 2.547872 5.271273 2.094085 19 H 4.434651 0.972424 3.506721 2.314418 4.860664 20 H 3.202249 2.135810 0.975372 4.067866 4.277839 21 H 4.744122 3.703831 4.838700 0.971618 5.108301 22 H 1.955060 5.190307 4.311361 5.272121 0.969379 23 H 4.045064 5.600304 5.123746 3.716831 4.493134 24 H 2.437596 4.003069 1.954933 4.278764 3.824875 11 12 13 14 15 11 O 0.000000 12 O 2.893574 0.000000 13 H 2.569039 2.715391 0.000000 14 H 4.057460 4.381282 3.055660 0.000000 15 H 2.082331 3.385394 3.043856 2.587691 0.000000 16 H 2.787110 2.018739 3.752892 4.181800 2.433337 17 H 5.285957 4.075797 3.800802 2.433756 4.069503 18 H 4.622456 2.592799 4.068220 3.847248 3.772881 19 H 4.689608 5.049959 2.660380 2.410021 4.209513 20 H 4.910742 3.511672 2.604904 3.395469 4.652348 21 H 2.336913 4.434971 2.335423 3.450599 2.870701 22 H 4.592991 3.905102 4.913891 3.604862 2.995783 23 H 0.969353 2.977273 3.405938 4.727506 2.423120 24 H 3.423919 0.976645 2.393799 4.161250 3.771499 16 17 18 19 20 16 H 0.000000 17 H 4.293445 0.000000 18 H 2.523875 2.511096 0.000000 19 H 5.685776 3.580576 5.276479 0.000000 20 H 4.765441 2.420017 3.487681 2.895208 0.000000 21 H 4.658980 5.313493 5.731639 3.185479 4.707968 22 H 2.479952 3.387494 2.295606 5.782468 5.073919 23 H 2.493144 5.784093 4.720371 5.599104 5.571597 24 H 2.793227 3.567508 2.535467 4.521836 2.625044 21 22 23 24 21 H 0.000000 22 H 5.702025 0.000000 23 H 3.258914 4.544967 0.000000 24 H 4.489008 4.217989 3.722625 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582522 1.083244 -0.067968 2 6 0 1.345280 -0.134142 0.448456 3 6 0 -0.877762 1.061154 0.369797 4 6 0 -1.573114 -0.227659 -0.121256 5 6 0 0.670470 -1.441971 0.024446 6 6 0 -0.817132 -1.471141 0.408441 7 8 0 2.659831 -0.161120 -0.110331 8 8 0 0.751781 -1.584974 -1.398679 9 8 0 1.276620 2.230825 0.415374 10 8 0 -0.852934 -1.549271 1.832038 11 8 0 -1.446607 2.255483 -0.160225 12 8 0 -1.724423 -0.279395 -1.527699 13 1 0 0.601078 1.075448 -1.167431 14 1 0 1.393089 -0.088032 1.544780 15 1 0 -0.918750 1.072110 1.469835 16 1 0 -2.594158 -0.243525 0.293724 17 1 0 1.177361 -2.283105 0.516051 18 1 0 -1.267170 -2.362241 -0.052817 19 1 0 2.993515 0.750281 -0.050233 20 1 0 1.644178 -1.266280 -1.629790 21 1 0 0.747048 3.000085 0.147356 22 1 0 -1.767368 -1.731664 2.097062 23 1 0 -2.409863 2.217729 -0.058447 24 1 0 -0.894684 -0.650090 -1.885407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0076341 1.0027867 0.7140597 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.2969523660 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147063952 A.U. after 10 cycles Convg = 0.6497D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000438685 RMS 0.000107581 Step number 26 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 9.62D-02 DXMaxT set to 2.88D-01 Eigenvalues --- 0.00009 0.00467 0.00580 0.00661 0.00847 Eigenvalues --- 0.01067 0.01102 0.01414 0.01695 0.02261 Eigenvalues --- 0.02605 0.04617 0.04746 0.04836 0.04903 Eigenvalues --- 0.05101 0.05484 0.05753 0.05936 0.06181 Eigenvalues --- 0.06397 0.07057 0.07331 0.07542 0.07631 Eigenvalues --- 0.07879 0.08385 0.10505 0.11927 0.13305 Eigenvalues --- 0.15817 0.16028 0.16109 0.16536 0.16909 Eigenvalues --- 0.17641 0.17981 0.18372 0.18806 0.21062 Eigenvalues --- 0.24135 0.24390 0.26605 0.27997 0.29547 Eigenvalues --- 0.30588 0.31355 0.34106 0.34358 0.34408 Eigenvalues --- 0.34519 0.34954 0.35180 0.40325 0.41270 Eigenvalues --- 0.41625 0.43114 0.43665 0.46240 0.50960 Eigenvalues --- 0.51254 0.51398 0.51561 0.51656 0.58382 Eigenvalues --- 0.711281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02679 1.53244 -2.98114 1.47222 0.88084 DIIS coeff's: -1.62502 0.68701 0.00687 Cosine: 0.787 > 0.500 Length: 1.213 GDIIS step was calculated using 8 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01091634 RMS(Int)= 0.00035893 Iteration 2 RMS(Cart)= 0.00034988 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88486 -0.00034 0.00035 0.00006 0.00041 2.88528 R2 2.88117 -0.00044 -0.00000 0.00045 0.00045 2.88162 R3 2.69399 -0.00018 0.00034 0.00024 0.00058 2.69458 R4 2.07803 -0.00009 -0.00015 -0.00011 -0.00026 2.07777 R5 2.89417 0.00022 -0.00012 -0.00030 -0.00042 2.89374 R6 2.69974 0.00028 -0.00085 -0.00008 -0.00093 2.69881 R7 2.07555 -0.00012 0.00015 0.00005 0.00020 2.07575 R8 2.91881 0.00025 -0.00007 -0.00011 -0.00018 2.91863 R9 2.69306 -0.00007 -0.00001 -0.00007 -0.00007 2.69299 R10 2.08032 -0.00000 0.00006 -0.00009 -0.00004 2.08028 R11 2.92653 -0.00026 0.00013 -0.00001 0.00012 2.92666 R12 2.67492 0.00012 0.00043 0.00037 0.00080 2.67572 R13 2.08298 -0.00002 -0.00010 0.00017 0.00007 2.08305 R14 2.90383 -0.00023 -0.00002 -0.00024 -0.00027 2.90356 R15 2.70722 0.00020 0.00029 -0.00003 0.00027 2.70749 R16 2.07536 0.00001 -0.00004 -0.00011 -0.00015 2.07521 R17 2.69511 0.00009 -0.00027 -0.00039 -0.00066 2.69445 R18 2.07814 -0.00003 0.00001 0.00009 0.00010 2.07824 R19 1.83762 0.00013 -0.00022 0.00007 -0.00015 1.83746 R20 1.84319 0.00023 -0.00039 -0.00021 -0.00059 1.84259 R21 1.83609 0.00003 -0.00016 -0.00005 -0.00021 1.83588 R22 1.83186 0.00005 -0.00002 -0.00000 -0.00003 1.83183 R23 1.83181 -0.00008 -0.00009 0.00000 -0.00009 1.83172 R24 1.84559 0.00032 -0.00021 0.00016 -0.00006 1.84554 A1 1.94966 0.00002 0.00096 0.00067 0.00164 1.95130 A2 1.85873 0.00014 -0.00077 -0.00056 -0.00133 1.85740 A3 1.90090 -0.00005 -0.00000 -0.00034 -0.00034 1.90056 A4 1.96129 -0.00010 0.00054 0.00051 0.00105 1.96234 A5 1.87878 -0.00003 -0.00081 -0.00029 -0.00111 1.87767 A6 1.91397 0.00001 0.00007 -0.00001 0.00007 1.91404 A7 1.94676 -0.00007 -0.00025 -0.00073 -0.00098 1.94578 A8 1.92036 -0.00005 -0.00026 0.00006 -0.00020 1.92016 A9 1.90280 0.00008 -0.00011 -0.00014 -0.00025 1.90255 A10 1.85565 0.00004 0.00065 0.00006 0.00071 1.85636 A11 1.90856 -0.00004 -0.00018 0.00031 0.00013 1.90869 A12 1.92960 0.00004 0.00017 0.00045 0.00062 1.93022 A13 1.93050 -0.00004 -0.00117 0.00045 -0.00073 1.92977 A14 1.83732 0.00000 0.00033 0.00049 0.00082 1.83814 A15 1.89909 0.00002 0.00068 0.00050 0.00118 1.90027 A16 1.98379 -0.00006 0.00002 -0.00012 -0.00010 1.98369 A17 1.88518 0.00005 0.00040 -0.00045 -0.00005 1.88513 A18 1.92670 0.00003 -0.00024 -0.00082 -0.00106 1.92564 A19 1.91929 0.00017 0.00117 0.00040 0.00157 1.92087 A20 1.97633 -0.00009 -0.00063 0.00024 -0.00039 1.97593 A21 1.88529 0.00003 0.00030 -0.00023 0.00007 1.88536 A22 1.94194 -0.00008 0.00092 -0.00024 0.00069 1.94263 A23 1.88794 -0.00011 -0.00110 -0.00023 -0.00133 1.88661 A24 1.84889 0.00007 -0.00081 0.00001 -0.00080 1.84810 A25 1.95366 0.00019 -0.00104 0.00009 -0.00096 1.95270 A26 1.91267 -0.00013 0.00087 -0.00057 0.00031 1.91298 A27 1.90364 -0.00000 0.00057 0.00028 0.00084 1.90449 A28 1.87684 -0.00004 -0.00047 -0.00039 -0.00086 1.87599 A29 1.89697 -0.00009 -0.00039 0.00052 0.00013 1.89710 A30 1.91986 0.00008 0.00046 0.00008 0.00053 1.92039 A31 1.95181 -0.00029 0.00045 -0.00007 0.00038 1.95219 A32 1.95320 0.00016 -0.00054 0.00019 -0.00034 1.95285 A33 1.88325 0.00004 0.00002 -0.00029 -0.00027 1.88298 A34 1.84916 0.00003 0.00045 -0.00050 -0.00006 1.84910 A35 1.88256 0.00012 -0.00075 0.00055 -0.00020 1.88237 A36 1.94337 -0.00006 0.00036 0.00015 0.00052 1.94388 A37 1.84821 -0.00005 0.00048 -0.00066 -0.00018 1.84804 A38 1.82833 -0.00007 0.00197 0.00054 0.00251 1.83084 A39 1.85296 -0.00013 0.00107 0.00062 0.00169 1.85465 A40 1.88272 0.00009 0.00043 -0.00002 0.00040 1.88312 A41 1.90177 -0.00015 0.00017 0.00098 0.00115 1.90292 A42 1.86186 0.00001 -0.00009 0.00048 0.00040 1.86226 D1 0.96696 -0.00002 0.00153 -0.00011 0.00142 0.96838 D2 3.02190 -0.00004 0.00202 -0.00045 0.00157 3.02347 D3 -1.14243 0.00002 0.00199 0.00006 0.00205 -1.14038 D4 3.11437 -0.00004 0.00229 0.00056 0.00284 3.11720 D5 -1.11387 -0.00006 0.00277 0.00022 0.00299 -1.11089 D6 1.00498 0.00001 0.00274 0.00072 0.00346 1.00844 D7 -1.10598 0.00003 0.00195 0.00006 0.00201 -1.10396 D8 0.94897 0.00001 0.00244 -0.00028 0.00216 0.95113 D9 3.06782 0.00008 0.00241 0.00023 0.00264 3.07046 D10 -1.00920 0.00002 0.00071 0.00160 0.00231 -1.00689 D11 3.12422 0.00011 0.00115 0.00117 0.00233 3.12655 D12 1.05896 0.00007 0.00092 0.00163 0.00254 1.06150 D13 -3.09713 -0.00011 0.00064 0.00150 0.00214 -3.09499 D14 1.03629 -0.00002 0.00108 0.00108 0.00216 1.03845 D15 -1.02898 -0.00006 0.00085 0.00153 0.00238 -1.02660 D16 1.07684 -0.00004 0.00075 0.00140 0.00215 1.07899 D17 -1.07293 0.00005 0.00120 0.00097 0.00217 -1.07076 D18 -3.13819 0.00001 0.00096 0.00142 0.00239 -3.13581 D19 -3.06113 -0.00001 -0.00757 -0.00489 -0.01246 -3.07359 D20 -0.92102 0.00005 -0.00655 -0.00413 -0.01068 -0.93170 D21 1.16783 -0.00004 -0.00717 -0.00418 -0.01135 1.15649 D22 -0.92221 -0.00007 -0.00091 -0.00136 -0.00227 -0.92448 D23 1.15847 -0.00009 -0.00158 -0.00216 -0.00374 1.15473 D24 -3.02206 -0.00008 -0.00015 -0.00224 -0.00239 -3.02445 D25 -3.01574 0.00000 -0.00086 -0.00105 -0.00191 -3.01765 D26 -0.93506 -0.00002 -0.00153 -0.00186 -0.00339 -0.93845 D27 1.16759 -0.00001 -0.00009 -0.00194 -0.00203 1.16556 D28 1.18381 -0.00005 -0.00133 -0.00179 -0.00312 1.18069 D29 -3.01870 -0.00007 -0.00200 -0.00259 -0.00460 -3.02329 D30 -0.91604 -0.00005 -0.00056 -0.00268 -0.00324 -0.91928 D31 0.76978 0.00002 0.00076 0.00167 0.00243 0.77221 D32 2.88036 -0.00006 0.00070 0.00086 0.00156 2.88192 D33 -1.33298 -0.00007 0.00096 0.00151 0.00247 -1.33051 D34 0.99651 0.00008 -0.00173 -0.00212 -0.00385 0.99266 D35 -1.18802 0.00012 -0.00340 -0.00230 -0.00570 -1.19372 D36 3.05332 0.00007 -0.00222 -0.00231 -0.00453 3.04879 D37 3.05887 0.00002 -0.00212 -0.00126 -0.00338 3.05549 D38 0.87434 0.00006 -0.00378 -0.00144 -0.00522 0.86912 D39 -1.16751 0.00000 -0.00261 -0.00144 -0.00405 -1.17156 D40 -1.08009 0.00006 -0.00212 -0.00272 -0.00484 -1.08493 D41 3.01857 0.00009 -0.00379 -0.00290 -0.00668 3.01189 D42 0.97672 0.00004 -0.00261 -0.00290 -0.00551 0.97120 D43 2.95727 -0.00012 -0.04839 -0.02372 -0.07211 2.88516 D44 0.84196 -0.00004 -0.04717 -0.02454 -0.07171 0.77025 D45 -1.27930 -0.00009 -0.04752 -0.02327 -0.07079 -1.35009 D46 -0.96166 0.00005 0.00026 0.00060 0.00085 -0.96080 D47 1.10998 -0.00001 0.00077 0.00004 0.00081 1.11079 D48 -3.02930 0.00005 0.00089 0.00015 0.00105 -3.02826 D49 1.24244 0.00001 0.00099 0.00103 0.00203 1.24446 D50 -2.96911 -0.00005 0.00150 0.00048 0.00198 -2.96713 D51 -0.82521 0.00000 0.00163 0.00059 0.00222 -0.82299 D52 -3.01682 -0.00002 -0.00012 0.00078 0.00066 -3.01616 D53 -0.94518 -0.00008 0.00039 0.00022 0.00061 -0.94457 D54 1.19872 -0.00002 0.00051 0.00034 0.00085 1.19957 D55 1.49970 -0.00008 0.00303 -0.00097 0.00205 1.50175 D56 -0.67258 -0.00018 0.00123 -0.00150 -0.00028 -0.67286 D57 -2.72038 -0.00004 0.00252 -0.00111 0.00141 -2.71897 D58 0.92997 -0.00003 0.00018 0.00133 0.00151 0.93148 D59 -1.20243 -0.00007 0.00028 0.00146 0.00174 -1.20069 D60 2.99803 -0.00007 -0.00000 0.00127 0.00127 2.99930 D61 -1.17170 0.00005 0.00003 0.00223 0.00226 -1.16944 D62 2.97908 0.00001 0.00013 0.00236 0.00250 2.98158 D63 0.89635 0.00001 -0.00015 0.00217 0.00203 0.89838 D64 3.03371 0.00003 -0.00003 0.00207 0.00204 3.03576 D65 0.90131 -0.00001 0.00007 0.00221 0.00228 0.90359 D66 -1.18142 -0.00002 -0.00021 0.00202 0.00181 -1.17961 D67 0.69123 -0.00003 0.01464 0.00090 0.01554 0.70678 D68 2.81861 0.00009 0.01360 0.00043 0.01403 2.83264 D69 -1.40153 0.00001 0.01312 0.00086 0.01398 -1.38754 D70 1.18727 0.00003 0.00442 -0.00856 -0.00414 1.18313 D71 -2.96439 -0.00022 0.00495 -0.00886 -0.00391 -2.96831 D72 -0.92211 -0.00009 0.00451 -0.00842 -0.00391 -0.92602 Item Value Threshold Converged? Maximum Force 0.000439 0.002500 YES RMS Force 0.000108 0.001667 YES Maximum Displacement 0.105129 0.010000 NO RMS Displacement 0.010910 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526823 0.000000 3 C 1.524886 2.527017 0.000000 4 C 2.522985 2.974898 1.544472 0.000000 5 C 2.527589 1.531304 2.965183 2.555545 0.000000 6 C 2.950216 2.541548 2.534686 1.548720 1.536499 7 O 2.421485 1.428151 3.774277 4.233893 2.369938 8 O 2.983536 2.422808 3.573745 2.977927 1.432744 9 O 1.425908 2.365440 2.453165 3.802140 3.741874 10 O 3.547939 2.955331 2.993845 2.465388 2.365923 11 O 2.346109 3.726680 1.425067 2.486474 4.265096 12 O 3.053519 3.657108 2.472677 1.415929 3.084051 13 H 1.099511 2.151127 2.132407 2.741594 2.783884 14 H 2.151798 1.098440 2.804112 3.402877 2.160246 15 H 2.150200 2.765487 1.100837 2.156060 3.312213 16 H 3.461158 3.942998 2.157308 1.102303 3.487544 17 H 3.467928 2.156940 3.930777 3.492573 1.098155 18 H 3.909439 3.469103 3.472106 2.157371 2.146231 19 H 2.434159 1.935258 3.906740 4.671115 3.194978 20 H 3.023753 2.393629 3.980840 3.708076 1.929221 21 H 1.937251 3.205518 2.546810 3.989964 4.445086 22 H 4.254744 3.864401 3.400833 2.684943 3.212937 23 H 3.194740 4.456984 1.967519 2.560031 4.767611 24 H 2.917286 3.281324 2.832151 1.937356 2.597030 6 7 8 9 10 6 C 0.000000 7 O 3.750942 0.000000 8 O 2.395104 2.709665 0.000000 9 O 4.252397 2.809362 4.254315 0.000000 10 O 1.425840 4.244470 3.606891 4.562964 0.000000 11 O 3.822705 4.765459 4.590574 2.787073 4.337964 12 O 2.448842 4.614207 2.802487 4.371223 3.696080 13 H 3.311609 2.624207 2.669665 2.073016 4.240287 14 H 2.841557 2.085604 3.364484 2.582256 2.690323 15 H 2.761698 4.104532 4.253573 2.698553 2.652136 16 H 2.161959 5.269685 3.980491 4.596487 2.663215 17 H 2.156039 2.663167 2.082431 4.515942 2.529053 18 H 1.099758 4.502200 2.547591 5.270580 2.094180 19 H 4.433664 0.972344 3.509341 2.310511 4.856838 20 H 3.204403 2.145121 0.975058 4.076271 4.279421 21 H 4.748396 3.698004 4.833760 0.971505 5.114495 22 H 1.955015 5.187309 4.311344 5.269028 0.969364 23 H 4.030242 5.591924 5.085581 3.731550 4.500483 24 H 2.439276 4.010554 1.956137 4.282424 3.826191 11 12 13 14 15 11 O 0.000000 12 O 2.890788 0.000000 13 H 2.568025 2.718008 0.000000 14 H 4.059407 4.382608 3.055555 0.000000 15 H 2.081530 3.385117 3.043904 2.591457 0.000000 16 H 2.788813 2.018535 3.753077 4.178041 2.431222 17 H 5.287529 4.077393 3.798650 2.435577 4.076985 18 H 4.622193 2.592742 4.066117 3.844974 3.776147 19 H 4.690435 5.055716 2.662809 2.409002 4.210513 20 H 4.918332 3.520174 2.613256 3.402962 4.663638 21 H 2.346701 4.439547 2.332603 3.454368 2.879593 22 H 4.592532 3.903580 4.910351 3.598999 2.995970 23 H 0.969305 2.921582 3.379597 4.739135 2.449631 24 H 3.421326 0.976616 2.396702 4.165214 3.773846 16 17 18 19 20 16 H 0.000000 17 H 4.292704 0.000000 18 H 2.522987 2.510174 0.000000 19 H 5.685251 3.580346 5.276354 0.000000 20 H 4.770656 2.416597 3.486998 2.906738 0.000000 21 H 4.667421 5.315109 5.735204 3.177787 4.713395 22 H 2.475638 3.389236 2.297365 5.777888 5.075853 23 H 2.478076 5.773013 4.695382 5.596204 5.547092 24 H 2.793081 3.570201 2.535390 4.530194 2.634085 21 22 23 24 21 H 0.000000 22 H 5.706966 0.000000 23 H 3.283028 4.551381 0.000000 24 H 4.491958 4.218012 3.669734 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629176 1.056239 -0.066140 2 6 0 1.339686 -0.194503 0.445729 3 6 0 -0.829936 1.099146 0.374803 4 6 0 -1.581785 -0.158166 -0.114363 5 6 0 0.607418 -1.469827 0.018854 6 6 0 -0.878343 -1.434848 0.408881 7 8 0 2.650460 -0.276270 -0.115344 8 8 0 0.675443 -1.609392 -1.405452 9 8 0 1.376537 2.170472 0.416715 10 8 0 -0.911712 -1.514806 1.832087 11 8 0 -1.347470 2.316920 -0.154347 12 8 0 -1.743966 -0.199716 -1.520359 13 1 0 0.643851 1.049283 -1.165530 14 1 0 1.390634 -0.153550 1.542222 15 1 0 -0.869327 1.112818 1.474850 16 1 0 -2.600344 -0.131681 0.306242 17 1 0 1.078568 -2.334773 0.504477 18 1 0 -1.368716 -2.304114 -0.053048 19 1 0 3.023746 0.619272 -0.051196 20 1 0 1.583365 -1.342555 -1.640430 21 1 0 0.888366 2.964629 0.143171 22 1 0 -1.832529 -1.654114 2.101079 23 1 0 -2.315517 2.294461 -0.110377 24 1 0 -0.933725 -0.605590 -1.884441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0077952 1.0026531 0.7140895 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.2922068878 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147071305 A.U. after 11 cycles Convg = 0.7905D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000474261 RMS 0.000153613 Step number 27 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.61D-01 RLast= 1.30D-01 DXMaxT set to 2.88D-01 Eigenvalues --- -0.85214 0.00000 0.00363 0.00575 0.00749 Eigenvalues --- 0.00885 0.01093 0.01392 0.01667 0.02266 Eigenvalues --- 0.02470 0.04032 0.04602 0.04769 0.04909 Eigenvalues --- 0.05032 0.05311 0.05496 0.05802 0.06228 Eigenvalues --- 0.06370 0.06696 0.07200 0.07384 0.07593 Eigenvalues --- 0.07974 0.08391 0.08684 0.11343 0.12770 Eigenvalues --- 0.13972 0.15832 0.16075 0.16104 0.16634 Eigenvalues --- 0.17679 0.18188 0.18818 0.19287 0.20601 Eigenvalues --- 0.22822 0.24286 0.26618 0.28323 0.30029 Eigenvalues --- 0.30865 0.32366 0.33960 0.34334 0.34418 Eigenvalues --- 0.34557 0.35023 0.35397 0.39368 0.40260 Eigenvalues --- 0.41380 0.42006 0.43674 0.48573 0.51068 Eigenvalues --- 0.51210 0.51368 0.51612 0.51783 0.58606 Eigenvalues --- 1.062791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.852142 Eigenvector: 1 R1 0.02557 R2 -0.15523 R3 0.10657 R4 -0.03040 R5 0.02180 R6 -0.02842 R7 0.00033 R8 0.04503 R9 -0.10172 R10 0.01218 R11 0.02976 R12 0.11158 R13 -0.01638 R14 0.01109 R15 0.29430 R16 -0.05323 R17 -0.02827 R18 -0.00797 R19 -0.02104 R20 -0.01727 R21 -0.01614 R22 0.00820 R23 0.00334 R24 0.07024 A1 0.11842 A2 -0.18976 A3 0.01603 A4 0.10512 A5 -0.08214 A6 0.03289 A7 -0.00633 A8 -0.04525 A9 -0.02522 A10 0.01669 A11 0.04787 A12 0.01412 A13 -0.12789 A14 -0.07129 A15 0.05865 A16 0.15900 A17 0.00229 A18 -0.02441 A19 0.05701 A20 0.10223 A21 -0.02451 A22 -0.13950 A23 -0.00933 A24 0.01042 A25 -0.07938 A26 -0.09289 A27 0.10611 A28 0.08808 A29 -0.03019 A30 0.00817 A31 -0.00137 A32 0.01182 A33 -0.02476 A34 0.03632 A35 -0.04529 A36 0.02234 A37 -0.01246 A38 0.34460 A39 0.19252 A40 0.03926 A41 0.01013 A42 0.09082 D1 0.06647 D2 0.05445 D3 0.02746 D4 0.14219 D5 0.13017 D6 0.10318 D7 0.08560 D8 0.07358 D9 0.04660 D10 0.00623 D11 -0.06852 D12 -0.03087 D13 0.09398 D14 0.01924 D15 0.05688 D16 0.04337 D17 -0.03137 D18 0.00627 D19 -0.07251 D20 0.01054 D21 -0.00273 D22 0.03074 D23 0.02947 D24 0.04817 D25 0.07887 D26 0.07760 D27 0.09629 D28 0.02697 D29 0.02570 D30 0.04439 D31 0.00707 D32 -0.01586 D33 0.05887 D34 -0.00703 D35 0.05597 D36 -0.00063 D37 -0.08225 D38 -0.01926 D39 -0.07585 D40 -0.00551 D41 0.05749 D42 0.00089 D43 0.04179 D44 0.15547 D45 0.05883 D46 -0.08103 D47 -0.02773 D48 -0.00909 D49 -0.00809 D50 0.04521 D51 0.06386 D52 -0.07809 D53 -0.02479 D54 -0.00615 D55 0.05899 D56 0.01454 D57 0.09222 D58 0.00942 D59 -0.02802 D60 -0.05030 D61 0.11442 D62 0.07698 D63 0.05470 D64 0.07174 D65 0.03430 D66 0.01202 D67 0.33162 D68 0.23432 D69 0.25394 D70 -0.03272 D71 -0.00368 D72 -0.02486 Cosine: 0.042 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23242 -0.23242 Cosine: 0.994 > 0.500 Length: 1.170 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.01289091 RMS(Int)= 0.00050618 Iteration 2 RMS(Cart)= 0.00049549 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88528 -0.00047 0.00010 0.00013 0.00023 2.88551 R2 2.88162 -0.00035 0.00010 0.00031 0.00041 2.88203 R3 2.69458 -0.00035 0.00014 0.00025 0.00039 2.69497 R4 2.07777 -0.00006 -0.00006 -0.00042 -0.00048 2.07730 R5 2.89374 0.00030 -0.00010 -0.00025 -0.00035 2.89340 R6 2.69881 0.00043 -0.00022 -0.00109 -0.00130 2.69751 R7 2.07575 -0.00016 0.00005 0.00012 0.00017 2.07592 R8 2.91863 0.00022 -0.00004 0.00062 0.00058 2.91921 R9 2.69299 -0.00002 -0.00002 0.00018 0.00016 2.69315 R10 2.08028 -0.00001 -0.00001 -0.00014 -0.00015 2.08013 R11 2.92666 -0.00042 0.00003 -0.00014 -0.00011 2.92654 R12 2.67572 -0.00005 0.00019 0.00073 0.00092 2.67664 R13 2.08305 0.00000 0.00002 0.00006 0.00007 2.08312 R14 2.90356 -0.00025 -0.00006 -0.00046 -0.00053 2.90304 R15 2.70749 0.00000 0.00006 0.00003 0.00009 2.70759 R16 2.07521 0.00005 -0.00004 -0.00005 -0.00008 2.07513 R17 2.69445 0.00017 -0.00015 -0.00082 -0.00097 2.69348 R18 2.07824 -0.00004 0.00002 0.00014 0.00016 2.07840 R19 1.83746 0.00022 -0.00004 -0.00015 -0.00019 1.83728 R20 1.84259 0.00032 -0.00014 -0.00061 -0.00074 1.84185 R21 1.83588 0.00007 -0.00005 -0.00014 -0.00019 1.83569 R22 1.83183 0.00006 -0.00001 0.00005 0.00005 1.83188 R23 1.83172 -0.00011 -0.00002 -0.00020 -0.00022 1.83150 R24 1.84554 0.00031 -0.00001 0.00009 0.00007 1.84561 A1 1.95130 -0.00011 0.00038 0.00102 0.00140 1.95270 A2 1.85740 0.00037 -0.00031 -0.00043 -0.00074 1.85666 A3 1.90056 -0.00008 -0.00008 -0.00023 -0.00031 1.90025 A4 1.96234 -0.00021 0.00024 0.00086 0.00111 1.96345 A5 1.87767 0.00006 -0.00026 -0.00143 -0.00169 1.87598 A6 1.91404 -0.00003 0.00002 0.00021 0.00023 1.91427 A7 1.94578 -0.00009 -0.00023 -0.00129 -0.00152 1.94426 A8 1.92016 -0.00006 -0.00005 0.00012 0.00007 1.92023 A9 1.90255 0.00015 -0.00006 -0.00066 -0.00072 1.90183 A10 1.85636 0.00009 0.00017 0.00071 0.00087 1.85723 A11 1.90869 -0.00011 0.00003 -0.00018 -0.00016 1.90853 A12 1.93022 0.00002 0.00014 0.00136 0.00151 1.93173 A13 1.92977 0.00012 -0.00017 -0.00156 -0.00173 1.92804 A14 1.83814 0.00002 0.00019 0.00144 0.00163 1.83978 A15 1.90027 -0.00004 0.00027 0.00108 0.00135 1.90162 A16 1.98369 -0.00021 -0.00002 -0.00094 -0.00096 1.98273 A17 1.88513 0.00003 -0.00001 0.00104 0.00103 1.88616 A18 1.92564 0.00008 -0.00025 -0.00102 -0.00127 1.92437 A19 1.92087 0.00015 0.00037 0.00212 0.00249 1.92335 A20 1.97593 -0.00017 -0.00009 -0.00066 -0.00076 1.97518 A21 1.88536 0.00005 0.00002 0.00099 0.00101 1.88637 A22 1.94263 -0.00002 0.00016 0.00060 0.00076 1.94338 A23 1.88661 -0.00010 -0.00031 -0.00167 -0.00198 1.88463 A24 1.84810 0.00009 -0.00019 -0.00159 -0.00178 1.84632 A25 1.95270 0.00030 -0.00022 0.00004 -0.00019 1.95251 A26 1.91298 -0.00007 0.00007 0.00029 0.00036 1.91334 A27 1.90449 -0.00009 0.00020 0.00049 0.00069 1.90517 A28 1.87599 -0.00011 -0.00020 -0.00161 -0.00181 1.87418 A29 1.89710 -0.00011 0.00003 0.00005 0.00008 1.89719 A30 1.92039 0.00009 0.00012 0.00073 0.00085 1.92125 A31 1.95219 -0.00036 0.00009 -0.00031 -0.00022 1.95197 A32 1.95285 0.00019 -0.00008 0.00028 0.00021 1.95306 A33 1.88298 0.00005 -0.00006 -0.00010 -0.00016 1.88282 A34 1.84910 0.00000 -0.00001 -0.00047 -0.00049 1.84862 A35 1.88237 0.00020 -0.00005 -0.00026 -0.00030 1.88206 A36 1.94388 -0.00009 0.00012 0.00084 0.00096 1.94485 A37 1.84804 -0.00006 -0.00004 0.00039 0.00035 1.84838 A38 1.83084 -0.00039 0.00058 0.00255 0.00313 1.83397 A39 1.85465 -0.00033 0.00039 0.00079 0.00118 1.85583 A40 1.88312 0.00007 0.00009 0.00065 0.00074 1.88387 A41 1.90292 -0.00021 0.00027 0.00080 0.00107 1.90399 A42 1.86226 -0.00016 0.00009 0.00008 0.00017 1.86243 D1 0.96838 -0.00010 0.00033 0.00261 0.00294 0.97132 D2 3.02347 -0.00009 0.00037 0.00276 0.00312 3.02660 D3 -1.14038 -0.00000 0.00048 0.00410 0.00457 -1.13581 D4 3.11720 -0.00018 0.00066 0.00401 0.00467 3.12188 D5 -1.11089 -0.00016 0.00069 0.00416 0.00486 -1.10603 D6 1.00844 -0.00008 0.00080 0.00550 0.00631 1.01475 D7 -1.10396 -0.00006 0.00047 0.00391 0.00438 -1.09959 D8 0.95113 -0.00004 0.00050 0.00406 0.00456 0.95569 D9 3.07046 0.00004 0.00061 0.00540 0.00601 3.07647 D10 -1.00689 0.00003 0.00054 0.00050 0.00104 -1.00585 D11 3.12655 0.00021 0.00054 0.00163 0.00217 3.12872 D12 1.06150 0.00013 0.00059 0.00151 0.00210 1.06359 D13 -3.09499 -0.00022 0.00050 -0.00026 0.00023 -3.09476 D14 1.03845 -0.00004 0.00050 0.00086 0.00137 1.03981 D15 -1.02660 -0.00013 0.00055 0.00074 0.00129 -1.02531 D16 1.07899 -0.00009 0.00050 -0.00010 0.00040 1.07939 D17 -1.07076 0.00008 0.00050 0.00103 0.00153 -1.06922 D18 -3.13581 -0.00000 0.00055 0.00091 0.00146 -3.13434 D19 -3.07359 0.00005 -0.00290 -0.01160 -0.01449 -3.08809 D20 -0.93170 0.00004 -0.00248 -0.01009 -0.01258 -0.94427 D21 1.15649 -0.00004 -0.00264 -0.01120 -0.01384 1.14265 D22 -0.92448 -0.00016 -0.00053 -0.00220 -0.00273 -0.92721 D23 1.15473 -0.00015 -0.00087 -0.00400 -0.00487 1.14985 D24 -3.02445 -0.00014 -0.00055 -0.00262 -0.00318 -3.02763 D25 -3.01765 -0.00009 -0.00044 -0.00206 -0.00250 -3.02015 D26 -0.93845 -0.00008 -0.00079 -0.00385 -0.00464 -0.94309 D27 1.16556 -0.00008 -0.00047 -0.00247 -0.00295 1.16262 D28 1.18069 -0.00010 -0.00073 -0.00398 -0.00471 1.17598 D29 -3.02329 -0.00010 -0.00107 -0.00578 -0.00685 -3.03014 D30 -0.91928 -0.00009 -0.00075 -0.00440 -0.00515 -0.92443 D31 0.77221 0.00002 0.00056 0.00284 0.00341 0.77561 D32 2.88192 -0.00007 0.00036 0.00178 0.00214 2.88406 D33 -1.33051 -0.00014 0.00057 0.00271 0.00329 -1.32722 D34 0.99266 0.00011 -0.00090 -0.00254 -0.00343 0.98922 D35 -1.19372 0.00014 -0.00132 -0.00449 -0.00582 -1.19953 D36 3.04879 0.00010 -0.00105 -0.00278 -0.00383 3.04495 D37 3.05549 0.00008 -0.00078 -0.00240 -0.00319 3.05231 D38 0.86912 0.00011 -0.00121 -0.00436 -0.00557 0.86355 D39 -1.17156 0.00007 -0.00094 -0.00265 -0.00359 -1.17515 D40 -1.08493 0.00006 -0.00112 -0.00357 -0.00470 -1.08963 D41 3.01189 0.00009 -0.00155 -0.00553 -0.00708 3.00480 D42 0.97120 0.00005 -0.00128 -0.00382 -0.00510 0.96611 D43 2.88516 -0.00013 -0.01676 -0.06984 -0.08660 2.79856 D44 0.77025 -0.00017 -0.01667 -0.06834 -0.08501 0.68524 D45 -1.35009 -0.00012 -0.01645 -0.06828 -0.08473 -1.43482 D46 -0.96080 0.00013 0.00020 0.00158 0.00178 -0.95902 D47 1.11079 0.00002 0.00019 0.00096 0.00115 1.11194 D48 -3.02826 0.00006 0.00024 0.00214 0.00238 -3.02588 D49 1.24446 0.00002 0.00047 0.00276 0.00323 1.24770 D50 -2.96713 -0.00009 0.00046 0.00214 0.00260 -2.96452 D51 -0.82299 -0.00005 0.00052 0.00331 0.00383 -0.81916 D52 -3.01616 0.00005 0.00015 0.00018 0.00033 -3.01583 D53 -0.94457 -0.00006 0.00014 -0.00044 -0.00030 -0.94487 D54 1.19957 -0.00002 0.00020 0.00073 0.00093 1.20050 D55 1.50175 -0.00013 0.00048 -0.00097 -0.00050 1.50125 D56 -0.67286 -0.00019 -0.00006 -0.00377 -0.00383 -0.67669 D57 -2.71897 -0.00011 0.00033 -0.00115 -0.00082 -2.71979 D58 0.93148 -0.00000 0.00035 0.00012 0.00048 0.93196 D59 -1.20069 -0.00003 0.00041 0.00027 0.00067 -1.20002 D60 2.99930 -0.00003 0.00030 -0.00034 -0.00004 2.99926 D61 -1.16944 -0.00002 0.00053 0.00079 0.00132 -1.16812 D62 2.98158 -0.00005 0.00058 0.00093 0.00151 2.98309 D63 0.89838 -0.00005 0.00047 0.00033 0.00080 0.89918 D64 3.03576 -0.00001 0.00048 0.00080 0.00127 3.03703 D65 0.90359 -0.00003 0.00053 0.00094 0.00147 0.90506 D66 -1.17961 -0.00003 0.00042 0.00034 0.00076 -1.17885 D67 0.70678 -0.00024 0.00361 0.01419 0.01781 0.72458 D68 2.83264 0.00001 0.00326 0.01342 0.01668 2.84933 D69 -1.38754 -0.00014 0.00325 0.01295 0.01620 -1.37134 D70 1.18313 0.00006 -0.00096 -0.02006 -0.02102 1.16212 D71 -2.96831 -0.00027 -0.00091 -0.02058 -0.02149 -2.98979 D72 -0.92602 -0.00007 -0.00091 -0.02072 -0.02163 -0.94766 Item Value Threshold Converged? Maximum Force 0.000474 0.002500 YES RMS Force 0.000154 0.001667 YES Maximum Displacement 0.121094 0.010000 NO RMS Displacement 0.012871 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526945 0.000000 3 C 1.525106 2.528494 0.000000 4 C 2.521908 2.974298 1.544780 0.000000 5 C 2.526230 1.531119 2.966808 2.555071 0.000000 6 C 2.949462 2.541004 2.537091 1.548659 1.536220 7 O 2.421089 1.427461 3.774928 4.233942 2.370018 8 O 2.979375 2.423005 3.571318 2.974737 1.432794 9 O 1.426114 2.365049 2.454425 3.802288 3.740766 10 O 3.547718 2.953608 2.997328 2.465089 2.364861 11 O 2.347814 3.728779 1.425155 2.486028 4.265481 12 O 3.054904 3.660417 2.472720 1.416414 3.086483 13 H 1.099259 2.150819 2.131147 2.738742 2.779812 14 H 2.151442 1.098530 2.803063 3.398858 2.160036 15 H 2.151333 2.769380 1.100759 2.157044 3.317830 16 H 3.460880 3.941762 2.158363 1.102342 3.486137 17 H 3.467430 2.157253 3.933489 3.492243 1.098111 18 H 3.907999 3.468550 3.473790 2.157262 2.145826 19 H 2.435274 1.934825 3.907528 4.671820 3.195222 20 H 3.033680 2.403285 3.990804 3.713824 1.931178 21 H 1.938170 3.206058 2.554481 3.995320 4.445054 22 H 4.244424 3.858043 3.389872 2.675654 3.213807 23 H 3.185636 4.450811 1.968219 2.531325 4.745861 24 H 2.917787 3.285937 2.832027 1.937924 2.601444 6 7 8 9 10 6 C 0.000000 7 O 3.750533 0.000000 8 O 2.393325 2.713159 0.000000 9 O 4.253032 2.805640 4.249622 0.000000 10 O 1.425326 4.241726 3.605090 4.565274 0.000000 11 O 3.823883 4.766786 4.585253 2.791142 4.341860 12 O 2.449814 4.619583 2.801977 4.372454 3.696331 13 H 3.307985 2.625597 2.661879 2.073166 4.237488 14 H 2.838667 2.086134 3.364955 2.584024 2.685951 15 H 2.767783 4.106610 4.254982 2.700618 2.660595 16 H 2.160444 5.269002 3.976918 4.598177 2.661395 17 H 2.155825 2.662609 2.083048 4.516082 2.528699 18 H 1.099845 4.502072 2.545451 5.270370 2.094470 19 H 4.433495 0.972246 3.512914 2.306632 4.853839 20 H 3.206199 2.156831 0.974664 4.084835 4.280601 21 H 4.753634 3.691240 4.825957 0.971404 5.124558 22 H 1.955080 5.182347 4.311985 5.259525 0.969389 23 H 4.012896 5.578953 5.038185 3.744868 4.510342 24 H 2.442054 4.017399 1.957171 4.282000 3.828359 11 12 13 14 15 11 O 0.000000 12 O 2.886948 0.000000 13 H 2.567697 2.717717 0.000000 14 H 4.060299 4.382630 3.055113 0.000000 15 H 2.080652 3.385454 3.043560 2.592910 0.000000 16 H 2.790717 2.017655 3.751479 4.172603 2.431415 17 H 5.289120 4.079121 3.794924 2.437717 4.084816 18 H 4.621828 2.592172 4.061116 3.842719 3.781793 19 H 4.693077 5.062358 2.668103 2.408538 4.211020 20 H 4.927152 3.528658 2.621332 3.412086 4.676003 21 H 2.357292 4.441394 2.328460 3.459447 2.890283 22 H 4.580791 3.897523 4.899328 3.588348 2.986248 23 H 0.969188 2.855602 3.345243 4.748645 2.481358 24 H 3.416081 0.976656 2.393833 4.167638 3.775787 16 17 18 19 20 16 H 0.000000 17 H 4.291148 0.000000 18 H 2.521587 2.509462 0.000000 19 H 5.685325 3.579765 5.276539 0.000000 20 H 4.775225 2.412922 3.484459 2.920873 0.000000 21 H 4.676989 5.316517 5.738645 3.169898 4.717517 22 H 2.462377 3.395514 2.305532 5.770003 5.078505 23 H 2.464278 5.757614 4.666339 5.590212 5.514688 24 H 2.792713 3.573937 2.536585 4.537870 2.642580 21 22 23 24 21 H 0.000000 22 H 5.704626 0.000000 23 H 3.306260 4.548890 0.000000 24 H 4.489112 4.216821 3.604518 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667533 1.031611 -0.063687 2 6 0 1.333185 -0.245688 0.443240 3 6 0 -0.787731 1.129535 0.381920 4 6 0 -1.586164 -0.099326 -0.106700 5 6 0 0.553407 -1.490896 0.012277 6 6 0 -0.928425 -1.403519 0.407892 7 8 0 2.638922 -0.372738 -0.119391 8 8 0 0.608731 -1.623928 -1.413255 9 8 0 1.459530 2.115838 0.416932 10 8 0 -0.958964 -1.489011 1.830324 11 8 0 -1.262966 2.365299 -0.145436 12 8 0 -1.758921 -0.128768 -1.512231 13 1 0 0.676674 1.025280 -1.162890 14 1 0 1.385103 -0.210195 1.539969 15 1 0 -0.824553 1.145251 1.481951 16 1 0 -2.601204 -0.039177 0.319016 17 1 0 0.994021 -2.375580 0.490861 18 1 0 -1.451775 -2.251825 -0.057017 19 1 0 3.045720 0.507587 -0.050061 20 1 0 1.527802 -1.405131 -1.652850 21 1 0 1.008547 2.929063 0.136032 22 1 0 -1.884714 -1.576207 2.104367 23 1 0 -2.231656 2.347473 -0.170884 24 1 0 -0.965454 -0.560373 -1.883693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0082070 1.0025629 0.7140627 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.3288423687 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147112131 A.U. after 11 cycles Convg = 0.7178D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000798271 RMS 0.000197544 Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 1.60D-01 DXMaxT set to 4.08D-01 Eigenvalues --- -2.96648 -0.00077 0.00000 0.00313 0.00571 Eigenvalues --- 0.00648 0.00903 0.01117 0.01398 0.02227 Eigenvalues --- 0.02605 0.03391 0.04491 0.04747 0.04910 Eigenvalues --- 0.04946 0.05260 0.05587 0.05682 0.06110 Eigenvalues --- 0.06248 0.06562 0.07071 0.07101 0.07448 Eigenvalues --- 0.07813 0.08370 0.09640 0.11622 0.12143 Eigenvalues --- 0.13236 0.13823 0.15899 0.16148 0.16285 Eigenvalues --- 0.16754 0.17767 0.18011 0.18818 0.20275 Eigenvalues --- 0.22943 0.24122 0.26131 0.26749 0.29888 Eigenvalues --- 0.31084 0.31878 0.33870 0.34255 0.34327 Eigenvalues --- 0.34384 0.34572 0.35258 0.39254 0.40909 Eigenvalues --- 0.41356 0.41919 0.42715 0.46295 0.49262 Eigenvalues --- 0.51020 0.51244 0.51533 0.51564 0.54510 Eigenvalues --- 0.720351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.966479 Eigenvector: 1 R1 0.22474 R2 0.17673 R3 0.10953 R4 0.03911 R5 -0.16425 R6 -0.15186 R7 0.08521 R8 -0.18772 R9 0.05501 R10 -0.02491 R11 0.30888 R12 0.03011 R13 0.00004 R14 -0.02784 R15 -0.19533 R16 0.02118 R17 -0.11251 R18 0.02866 R19 -0.07850 R20 -0.06845 R21 -0.03050 R22 -0.02578 R23 0.05215 R24 -0.13057 A1 0.02590 A2 -0.13224 A3 0.04453 A4 0.06117 A5 -0.00980 A6 0.01179 A7 0.06671 A8 0.08785 A9 -0.06104 A10 -0.10021 A11 0.04885 A12 -0.04186 A13 -0.03522 A14 0.03852 A15 0.03642 A16 0.06459 A17 -0.05252 A18 -0.04983 A19 -0.08557 A20 -0.03647 A21 -0.04591 A22 0.11922 A23 0.07976 A24 -0.02689 A25 -0.12331 A26 0.09461 A27 -0.01572 A28 -0.01566 A29 0.11754 A30 -0.05815 A31 0.19105 A32 -0.09558 A33 0.00507 A34 -0.03283 A35 -0.08521 A36 0.01980 A37 -0.06618 A38 -0.16902 A39 0.07588 A40 -0.06808 A41 0.09599 A42 0.09986 D1 0.02119 D2 -0.00601 D3 -0.04161 D4 0.02405 D5 -0.00315 D6 -0.03875 D7 -0.01115 D8 -0.03835 D9 -0.07396 D10 -0.01332 D11 -0.09548 D12 -0.07613 D13 0.09602 D14 0.01387 D15 0.03321 D16 0.05035 D17 -0.03181 D18 -0.01246 D19 0.00733 D20 -0.01291 D21 0.02227 D22 0.08219 D23 0.04705 D24 0.02415 D25 0.00015 D26 -0.03499 D27 -0.05789 D28 0.08084 D29 0.04569 D30 0.02279 D31 -0.02684 D32 0.04249 D33 0.01904 D34 -0.07029 D35 -0.13332 D36 -0.04933 D37 -0.00323 D38 -0.06626 D39 0.01773 D40 -0.06211 D41 -0.12514 D42 -0.04115 D43 -0.07194 D44 -0.09218 D45 -0.03252 D46 -0.03537 D47 -0.01242 D48 -0.04567 D49 -0.05894 D50 -0.03598 D51 -0.06923 D52 0.02111 D53 0.04406 D54 0.01081 D55 -0.00986 D56 0.03803 D57 -0.10299 D58 -0.03338 D59 -0.00710 D60 0.03053 D61 -0.06612 D62 -0.03984 D63 -0.00222 D64 -0.05243 D65 -0.02614 D66 0.01148 D67 -0.19738 D68 -0.30099 D69 -0.20123 D70 -0.00204 D71 0.15486 D72 0.04422 Eigenvalue 2 out of range, new value = 0.000766 Eigenvector: 1 R1 -0.00030 R2 -0.00224 R3 -0.00100 R4 0.00076 R5 0.00127 R6 0.00796 R7 -0.00121 R8 0.00285 R9 -0.00292 R10 -0.00103 R11 0.00332 R12 -0.00144 R13 -0.00221 R14 -0.00345 R15 0.00686 R16 -0.00036 R17 0.00146 R18 -0.00072 R19 0.00066 R20 0.00466 R21 0.00079 R22 -0.00000 R23 0.00104 R24 0.00280 A1 0.00192 A2 -0.00146 A3 0.00124 A4 0.00079 A5 -0.00100 A6 -0.00150 A7 0.00778 A8 -0.00327 A9 -0.00192 A10 -0.00503 A11 0.01155 A12 -0.00914 A13 0.00186 A14 -0.01683 A15 0.00127 A16 0.01044 A17 -0.00435 A18 0.00741 A19 -0.01104 A20 0.01228 A21 -0.00316 A22 -0.01085 A23 0.00817 A24 0.00559 A25 0.00305 A26 -0.00176 A27 0.00176 A28 0.00560 A29 -0.00243 A30 -0.00640 A31 -0.00117 A32 0.00668 A33 0.00281 A34 -0.00607 A35 0.00117 A36 -0.00379 A37 -0.00497 A38 -0.01074 A39 -0.00705 A40 0.00003 A41 -0.00284 A42 -0.00133 D1 -0.02386 D2 -0.02736 D3 -0.04192 D4 -0.02269 D5 -0.02618 D6 -0.04074 D7 -0.02460 D8 -0.02810 D9 -0.04265 D10 0.00225 D11 -0.00094 D12 -0.00117 D13 0.00222 D14 -0.00097 D15 -0.00120 D16 0.00427 D17 0.00108 D18 0.00084 D19 0.07861 D20 0.08049 D21 0.07873 D22 0.02027 D23 0.02803 D24 0.02018 D25 0.02296 D26 0.03072 D27 0.02287 D28 0.03048 D29 0.03824 D30 0.03039 D31 -0.03789 D32 -0.03338 D33 -0.02747 D34 0.01743 D35 0.03121 D36 0.01921 D37 0.00416 D38 0.01793 D39 0.00593 D40 0.01745 D41 0.03123 D42 0.01922 D43 0.54364 D44 0.54660 D45 0.53946 D46 -0.01828 D47 -0.02228 D48 -0.02080 D49 -0.01868 D50 -0.02268 D51 -0.02120 D52 -0.01307 D53 -0.01707 D54 -0.01560 D55 -0.03025 D56 -0.01641 D57 -0.02379 D58 0.00158 D59 -0.00197 D60 0.00508 D61 -0.00170 D62 -0.00525 D63 0.00180 D64 0.00409 D65 0.00054 D66 0.00759 D67 -0.15084 D68 -0.14474 D69 -0.14792 D70 -0.00239 D71 -0.00386 D72 -0.00800 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.33148 -1.33148 Cosine: 0.932 > 0.500 Length: 1.402 GDIIS step was calculated using 2 of the last 28 vectors. Maximum step size ( 0.408) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03237881 RMS(Int)= 0.00232244 Iteration 2 RMS(Cart)= 0.00236112 RMS(Int)= 0.00002261 Iteration 3 RMS(Cart)= 0.00001257 RMS(Int)= 0.00002087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88551 -0.00052 0.00015 -0.00515 -0.00503 2.88048 R2 2.88203 -0.00028 0.00027 -0.00493 -0.00468 2.87735 R3 2.69497 -0.00045 0.00025 -0.00301 -0.00276 2.69220 R4 2.07730 0.00003 -0.00031 -0.00170 -0.00201 2.07529 R5 2.89340 0.00038 -0.00023 0.00504 0.00482 2.89822 R6 2.69751 0.00059 -0.00085 0.00163 0.00079 2.69830 R7 2.07592 -0.00016 0.00011 -0.00155 -0.00143 2.07449 R8 2.91921 -0.00007 0.00038 0.00556 0.00592 2.92513 R9 2.69315 0.00001 0.00011 0.00252 0.00263 2.69578 R10 2.08013 -0.00002 -0.00009 -0.00013 -0.00023 2.07991 R11 2.92654 -0.00038 -0.00007 -0.00468 -0.00473 2.92181 R12 2.67664 -0.00021 0.00059 0.00230 0.00290 2.67953 R13 2.08312 0.00005 0.00005 -0.00088 -0.00083 2.08230 R14 2.90304 -0.00024 -0.00034 -0.00254 -0.00286 2.90017 R15 2.70759 -0.00013 0.00006 -0.00032 -0.00026 2.70733 R16 2.07513 0.00008 -0.00005 0.00011 0.00005 2.07518 R17 2.69348 0.00026 -0.00063 0.00049 -0.00014 2.69334 R18 2.07840 -0.00006 0.00011 -0.00153 -0.00142 2.07698 R19 1.83728 0.00031 -0.00012 0.00044 0.00032 1.83760 R20 1.84185 0.00048 -0.00048 -0.00082 -0.00130 1.84055 R21 1.83569 0.00010 -0.00012 0.00029 0.00017 1.83586 R22 1.83188 0.00008 0.00003 0.00056 0.00059 1.83247 R23 1.83150 -0.00010 -0.00014 -0.00125 -0.00139 1.83011 R24 1.84561 0.00027 0.00005 0.00151 0.00155 1.84717 A1 1.95270 -0.00021 0.00091 -0.00679 -0.00597 1.94673 A2 1.85666 0.00051 -0.00048 0.01030 0.00985 1.86651 A3 1.90025 -0.00010 -0.00020 0.00033 0.00010 1.90035 A4 1.96345 -0.00029 0.00072 -0.00227 -0.00151 1.96193 A5 1.87598 0.00017 -0.00110 -0.00368 -0.00476 1.87122 A6 1.91427 -0.00008 0.00015 0.00234 0.00246 1.91672 A7 1.94426 -0.00006 -0.00098 -0.00523 -0.00626 1.93800 A8 1.92023 -0.00005 0.00004 0.00409 0.00415 1.92438 A9 1.90183 0.00021 -0.00047 0.00039 -0.00016 1.90167 A10 1.85723 0.00009 0.00057 -0.00035 0.00024 1.85747 A11 1.90853 -0.00017 -0.00010 -0.00810 -0.00821 1.90032 A12 1.93173 -0.00002 0.00098 0.00923 0.01020 1.94193 A13 1.92804 0.00030 -0.00112 -0.00587 -0.00702 1.92102 A14 1.83978 0.00003 0.00106 0.01009 0.01114 1.85091 A15 1.90162 -0.00005 0.00088 -0.00320 -0.00231 1.89931 A16 1.98273 -0.00030 -0.00062 -0.00807 -0.00865 1.97408 A17 1.88616 -0.00007 0.00067 0.00576 0.00642 1.89258 A18 1.92437 0.00011 -0.00082 0.00120 0.00038 1.92475 A19 1.92335 0.00010 0.00161 0.00569 0.00729 1.93064 A20 1.97518 -0.00022 -0.00049 0.00265 0.00214 1.97731 A21 1.88637 -0.00003 0.00065 0.00605 0.00672 1.89309 A22 1.94338 0.00004 0.00049 -0.00014 0.00031 1.94370 A23 1.88463 0.00002 -0.00129 -0.00399 -0.00532 1.87931 A24 1.84632 0.00011 -0.00115 -0.01109 -0.01226 1.83406 A25 1.95251 0.00021 -0.00012 0.00874 0.00860 1.96111 A26 1.91334 -0.00002 0.00024 -0.00269 -0.00242 1.91093 A27 1.90517 -0.00013 0.00045 -0.00065 -0.00026 1.90491 A28 1.87418 -0.00001 -0.00117 -0.01165 -0.01282 1.86135 A29 1.89719 -0.00006 0.00005 0.00404 0.00408 1.90127 A30 1.92125 0.00002 0.00055 0.00217 0.00273 1.92398 A31 1.95197 -0.00031 -0.00015 -0.00996 -0.01010 1.94186 A32 1.95306 0.00017 0.00013 0.00390 0.00401 1.95707 A33 1.88282 0.00002 -0.00010 0.00017 0.00005 1.88287 A34 1.84862 -0.00002 -0.00031 -0.00210 -0.00242 1.84619 A35 1.88206 0.00025 -0.00020 0.00311 0.00292 1.88498 A36 1.94485 -0.00012 0.00062 0.00480 0.00542 1.95026 A37 1.84838 -0.00020 0.00023 0.00376 0.00398 1.85237 A38 1.83397 -0.00080 0.00203 0.00290 0.00493 1.83890 A39 1.85583 -0.00039 0.00076 -0.00586 -0.00509 1.85073 A40 1.88387 0.00000 0.00048 0.00121 0.00169 1.88556 A41 1.90399 -0.00027 0.00069 -0.00374 -0.00305 1.90094 A42 1.86243 -0.00025 0.00011 0.00399 0.00410 1.86653 D1 0.97132 -0.00013 0.00190 0.01278 0.01469 0.98601 D2 3.02660 -0.00009 0.00203 0.01171 0.01374 3.04034 D3 -1.13581 -0.00002 0.00296 0.02593 0.02891 -1.10691 D4 3.12188 -0.00028 0.00303 0.01272 0.01574 3.13761 D5 -1.10603 -0.00024 0.00315 0.01165 0.01479 -1.09124 D6 1.01475 -0.00017 0.00409 0.02587 0.02995 1.04470 D7 -1.09959 -0.00015 0.00284 0.02125 0.02411 -1.07548 D8 0.95569 -0.00011 0.00296 0.02019 0.02315 0.97885 D9 3.07647 -0.00004 0.00390 0.03440 0.03832 3.11479 D10 -1.00585 0.00006 0.00067 -0.01677 -0.01610 -1.02195 D11 3.12872 0.00023 0.00141 -0.00994 -0.00852 3.12020 D12 1.06359 0.00012 0.00136 -0.01519 -0.01382 1.04977 D13 -3.09476 -0.00024 0.00015 -0.02366 -0.02350 -3.11826 D14 1.03981 -0.00007 0.00088 -0.01683 -0.01593 1.02389 D15 -1.02531 -0.00018 0.00084 -0.02207 -0.02123 -1.04654 D16 1.07939 -0.00008 0.00026 -0.02271 -0.02245 1.05694 D17 -1.06922 0.00009 0.00099 -0.01589 -0.01488 -1.08410 D18 -3.13434 -0.00002 0.00095 -0.02113 -0.02018 3.12866 D19 -3.08809 0.00011 -0.00940 -0.00759 -0.01695 -3.10503 D20 -0.94427 0.00001 -0.00815 -0.01042 -0.01860 -0.96288 D21 1.14265 -0.00001 -0.00897 -0.01493 -0.02391 1.11874 D22 -0.92721 -0.00023 -0.00177 -0.00546 -0.00721 -0.93442 D23 1.14985 -0.00013 -0.00316 -0.01626 -0.01941 1.13044 D24 -3.02763 -0.00020 -0.00206 -0.01566 -0.01771 -3.04534 D25 -3.02015 -0.00019 -0.00162 -0.00725 -0.00886 -3.02901 D26 -0.94309 -0.00009 -0.00301 -0.01805 -0.02106 -0.96415 D27 1.16262 -0.00016 -0.00191 -0.01745 -0.01936 1.14326 D28 1.17598 -0.00012 -0.00305 -0.01367 -0.01668 1.15930 D29 -3.03014 -0.00002 -0.00444 -0.02446 -0.02889 -3.05902 D30 -0.92443 -0.00009 -0.00334 -0.02386 -0.02718 -0.95162 D31 0.77561 -0.00001 0.00221 0.00058 0.00282 0.77843 D32 2.88406 -0.00006 0.00139 -0.00363 -0.00225 2.88181 D33 -1.32722 -0.00023 0.00213 -0.00853 -0.00642 -1.33364 D34 0.98922 0.00005 -0.00222 0.01288 0.01062 0.99985 D35 -1.19953 0.00010 -0.00377 0.00658 0.00278 -1.19675 D36 3.04495 0.00011 -0.00248 0.01483 0.01234 3.05729 D37 3.05231 0.00010 -0.00206 0.01634 0.01428 3.06659 D38 0.86355 0.00014 -0.00361 0.01004 0.00644 0.86999 D39 -1.17515 0.00016 -0.00232 0.01829 0.01600 -1.15915 D40 -1.08963 -0.00001 -0.00305 0.01668 0.01363 -1.07599 D41 3.00480 0.00003 -0.00459 0.01038 0.00579 3.01059 D42 0.96611 0.00004 -0.00331 0.01863 0.01535 0.98145 D43 2.79856 -0.00020 -0.05614 -0.12982 -0.18599 2.61257 D44 0.68524 -0.00042 -0.05510 -0.12464 -0.17971 0.50553 D45 -1.43482 -0.00019 -0.05492 -0.12734 -0.18226 -1.61708 D46 -0.95902 0.00017 0.00115 0.00501 0.00616 -0.95286 D47 1.11194 0.00005 0.00074 -0.00177 -0.00104 1.11091 D48 -3.02588 0.00003 0.00154 0.00689 0.00843 -3.01745 D49 1.24770 -0.00002 0.00209 0.01268 0.01478 1.26247 D50 -2.96452 -0.00013 0.00169 0.00590 0.00758 -2.95695 D51 -0.81916 -0.00016 0.00248 0.01456 0.01704 -0.80212 D52 -3.01583 0.00014 0.00022 -0.00313 -0.00289 -3.01872 D53 -0.94487 0.00002 -0.00019 -0.00991 -0.01009 -0.95496 D54 1.20050 0.00000 0.00060 -0.00125 -0.00063 1.19987 D55 1.50125 -0.00015 -0.00032 -0.09628 -0.09661 1.40464 D56 -0.67669 -0.00013 -0.00248 -0.10582 -0.10828 -0.78498 D57 -2.71979 -0.00024 -0.00053 -0.09452 -0.09506 -2.81485 D58 0.93196 0.00002 0.00031 -0.00776 -0.00743 0.92452 D59 -1.20002 0.00000 0.00044 -0.00531 -0.00490 -1.20491 D60 2.99926 0.00003 -0.00003 -0.01138 -0.01142 2.98784 D61 -1.16812 -0.00006 0.00085 -0.00212 -0.00123 -1.16935 D62 2.98309 -0.00008 0.00098 0.00033 0.00131 2.98440 D63 0.89918 -0.00006 0.00052 -0.00574 -0.00522 0.89396 D64 3.03703 -0.00005 0.00083 -0.00036 0.00050 3.03753 D65 0.90506 -0.00006 0.00095 0.00208 0.00304 0.90810 D66 -1.17885 -0.00004 0.00049 -0.00399 -0.00349 -1.18234 D67 0.72458 -0.00040 0.01154 -0.02268 -0.01116 0.71342 D68 2.84933 -0.00017 0.01081 -0.02079 -0.00995 2.83938 D69 -1.37134 -0.00024 0.01050 -0.02153 -0.01102 -1.38236 D70 1.16212 0.00008 -0.01362 -0.05991 -0.07352 1.08860 D71 -2.98979 -0.00021 -0.01393 -0.07122 -0.08515 -3.07494 D72 -0.94766 0.00002 -0.01402 -0.06623 -0.08026 -1.02792 Item Value Threshold Converged? Maximum Force 0.000798 0.002500 YES RMS Force 0.000198 0.001667 YES Maximum Displacement 0.212075 0.010000 NO RMS Displacement 0.032177 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524284 0.000000 3 C 1.522629 2.519133 0.000000 4 C 2.516300 2.966963 1.547915 0.000000 5 C 2.520737 1.533671 2.958721 2.542989 0.000000 6 C 2.956299 2.549229 2.544043 1.546157 1.534704 7 O 2.422711 1.427876 3.770922 4.230235 2.372641 8 O 2.959339 2.422950 3.551567 2.948498 1.432657 9 O 1.424653 2.370390 2.449901 3.797516 3.742744 10 O 3.562981 2.963089 3.008544 2.466246 2.361414 11 O 2.356790 3.729635 1.426544 2.482788 4.262282 12 O 3.050035 3.660749 2.478378 1.417947 3.082772 13 H 1.098197 2.147776 2.124643 2.715377 2.760621 14 H 2.148433 1.097771 2.778712 3.376337 2.155660 15 H 2.147371 2.750599 1.100640 2.164505 3.304573 16 H 3.459788 3.937116 2.165814 1.101903 3.473982 17 H 3.463653 2.159320 3.929057 3.484718 1.098140 18 H 3.907793 3.475010 3.478373 2.154560 2.146134 19 H 2.443308 1.938051 3.908735 4.673163 3.199549 20 H 3.002882 2.401907 3.962191 3.682476 1.934015 21 H 1.933455 3.207310 2.553610 3.986163 4.438637 22 H 4.219766 3.846547 3.349653 2.646389 3.215649 23 H 3.157065 4.419744 1.966888 2.469187 4.683836 24 H 2.855090 3.266382 2.795473 1.942656 2.621447 6 7 8 9 10 6 C 0.000000 7 O 3.756388 0.000000 8 O 2.380675 2.724839 0.000000 9 O 4.267614 2.809058 4.230892 0.000000 10 O 1.425254 4.245270 3.595202 4.597863 0.000000 11 O 3.825812 4.778321 4.569476 2.790784 4.347568 12 O 2.449206 4.625917 2.779526 4.359681 3.697650 13 H 3.293279 2.637638 2.624114 2.072836 4.232874 14 H 2.833522 2.093056 3.361716 2.605026 2.683469 15 H 2.775824 4.089510 4.233820 2.703130 2.675245 16 H 2.153932 5.266540 3.948171 4.600993 2.662548 17 H 2.157540 2.655651 2.084887 4.523618 2.529650 18 H 1.099092 4.505473 2.529770 5.276763 2.097590 19 H 4.444449 0.972415 3.520616 2.314331 4.865627 20 H 3.196737 2.172361 0.973976 4.054397 4.277148 21 H 4.762436 3.690347 4.790306 0.971494 5.158426 22 H 1.956379 5.174437 4.308359 5.244090 0.969700 23 H 3.967159 5.543755 4.922464 3.748004 4.517133 24 H 2.485564 3.997171 1.958994 4.201866 3.864771 11 12 13 14 15 11 O 0.000000 12 O 2.886947 0.000000 13 H 2.580942 2.692996 0.000000 14 H 4.046014 4.369916 3.052151 0.000000 15 H 2.082032 3.393847 3.036974 2.555052 0.000000 16 H 2.784301 2.009468 3.730483 4.152635 2.451459 17 H 5.288355 4.075998 3.775875 2.441816 4.076261 18 H 4.618350 2.584247 4.034900 3.840161 3.791892 19 H 4.711678 5.071495 2.692680 2.421612 4.199437 20 H 4.902271 3.496417 2.572749 3.416705 4.647736 21 H 2.358099 4.414672 2.315692 3.478675 2.908587 22 H 4.525723 3.878827 4.860771 3.559077 2.943963 23 H 0.968451 2.729187 3.268852 4.736304 2.548634 24 H 3.358158 0.977478 2.290858 4.145131 3.753657 16 17 18 19 20 16 H 0.000000 17 H 4.284782 0.000000 18 H 2.514088 2.514983 0.000000 19 H 5.689291 3.576108 5.283282 0.000000 20 H 4.743035 2.422421 3.471781 2.926164 0.000000 21 H 4.678132 5.317234 5.735771 3.176033 4.667188 22 H 2.426502 3.420868 2.338336 5.760492 5.076564 23 H 2.429361 5.708536 4.596905 5.573202 5.391757 24 H 2.801619 3.604308 2.601848 4.502713 2.606273 21 22 23 24 21 H 0.000000 22 H 5.685613 0.000000 23 H 3.316364 4.507012 0.000000 24 H 4.382486 4.248803 3.431214 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874372 0.862572 -0.056548 2 6 0 1.251631 -0.526187 0.445913 3 6 0 -0.520260 1.263979 0.404184 4 6 0 -1.562627 0.237447 -0.101527 5 6 0 0.221739 -1.571554 0.000180 6 6 0 -1.210531 -1.184603 0.392847 7 8 0 2.503327 -0.929961 -0.110013 8 8 0 0.240145 -1.681889 -1.428103 9 8 0 1.879031 1.759356 0.408290 10 8 0 -1.264289 -1.287894 1.813336 11 8 0 -0.739255 2.579731 -0.101648 12 8 0 -1.741037 0.266010 -1.507915 13 1 0 0.863491 0.852402 -1.154644 14 1 0 1.289789 -0.510358 1.542906 15 1 0 -0.542798 1.269655 1.504579 16 1 0 -2.546307 0.503440 0.317770 17 1 0 0.468173 -2.538321 0.459032 18 1 0 -1.898476 -1.890760 -0.093033 19 1 0 3.093091 -0.160451 -0.035027 20 1 0 1.180985 -1.646568 -1.677508 21 1 0 1.608454 2.643472 0.110082 22 1 0 -2.175253 -1.108501 2.093123 23 1 0 -1.685581 2.697792 -0.270246 24 1 0 -1.004881 -0.244555 -1.898888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0091702 1.0049270 0.7145217 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.9451373715 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147038472 A.U. after 12 cycles Convg = 0.9936D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002610143 RMS 0.000767687 Step number 29 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.74D-01 RLast= 4.08D-01 DXMaxT set to 2.04D-01 Eigenvalues --- -2.94236 0.00000 0.00235 0.00555 0.00646 Eigenvalues --- 0.00889 0.01080 0.01332 0.01552 0.02349 Eigenvalues --- 0.02608 0.03689 0.04498 0.04855 0.04911 Eigenvalues --- 0.04969 0.05294 0.05634 0.05823 0.06220 Eigenvalues --- 0.06341 0.06620 0.07074 0.07097 0.07450 Eigenvalues --- 0.07806 0.08447 0.09625 0.11722 0.13143 Eigenvalues --- 0.13284 0.13810 0.15905 0.16151 0.16281 Eigenvalues --- 0.16761 0.17791 0.18147 0.19212 0.20304 Eigenvalues --- 0.23139 0.24192 0.26181 0.26755 0.29941 Eigenvalues --- 0.31128 0.32815 0.33870 0.34264 0.34327 Eigenvalues --- 0.34409 0.34576 0.35548 0.39265 0.41143 Eigenvalues --- 0.41601 0.41920 0.43276 0.47553 0.49317 Eigenvalues --- 0.51024 0.51245 0.51559 0.51611 0.54612 Eigenvalues --- 0.748701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.942362 Eigenvector: 1 R1 0.22420 R2 0.17475 R3 0.10936 R4 0.03793 R5 -0.16384 R6 -0.15086 R7 0.08479 R8 -0.18532 R9 0.05626 R10 -0.02459 R11 0.30777 R12 0.03278 R13 -0.00021 R14 -0.03241 R15 -0.19849 R16 0.02140 R17 -0.11305 R18 0.02848 R19 -0.07869 R20 -0.07005 R21 -0.03078 R22 -0.02594 R23 0.05173 R24 -0.12943 A1 0.02707 A2 -0.13206 A3 0.04445 A4 0.06052 A5 -0.01064 A6 0.01284 A7 0.06611 A8 0.08831 A9 -0.06031 A10 -0.10032 A11 0.04887 A12 -0.04177 A13 -0.03766 A14 0.04013 A15 0.03675 A16 0.06433 A17 -0.05133 A18 -0.05049 A19 -0.08526 A20 -0.03872 A21 -0.04487 A22 0.12185 A23 0.07849 A24 -0.02579 A25 -0.12097 A26 0.09512 A27 -0.01655 A28 -0.02063 A29 0.11843 A30 -0.05622 A31 0.18921 A32 -0.09443 A33 0.00604 A34 -0.03310 A35 -0.08467 A36 0.02013 A37 -0.06492 A38 -0.16770 A39 0.07463 A40 -0.06838 A41 0.09607 A42 0.10366 D1 0.02066 D2 -0.00707 D3 -0.04192 D4 0.02400 D5 -0.00372 D6 -0.03858 D7 -0.01047 D8 -0.03820 D9 -0.07305 D10 -0.01338 D11 -0.09438 D12 -0.07583 D13 0.09525 D14 0.01426 D15 0.03280 D16 0.04971 D17 -0.03129 D18 -0.01274 D19 0.00648 D20 -0.01231 D21 0.02196 D22 0.08364 D23 0.04504 D24 0.02432 D25 0.00122 D26 -0.03739 D27 -0.05810 D28 0.08117 D29 0.04257 D30 0.02186 D31 -0.02590 D32 0.04271 D33 0.01829 D34 -0.06843 D35 -0.13279 D36 -0.04934 D37 -0.00183 D38 -0.06619 D39 0.01727 D40 -0.06020 D41 -0.12456 D42 -0.04111 D43 -0.07225 D44 -0.09031 D45 -0.03207 D46 -0.03568 D47 -0.01300 D48 -0.04524 D49 -0.05939 D50 -0.03671 D51 -0.06895 D52 0.01970 D53 0.04238 D54 0.01013 D55 -0.01279 D56 0.03388 D57 -0.10440 D58 -0.03469 D59 -0.00770 D60 0.02981 D61 -0.06770 D62 -0.04071 D63 -0.00320 D64 -0.05263 D65 -0.02564 D66 0.01187 D67 -0.19979 D68 -0.30362 D69 -0.20438 D70 -0.00129 D71 0.15431 D72 0.04381 Cosine: 0.891 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.204) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.01590420 RMS(Int)= 0.00081901 Iteration 2 RMS(Cart)= 0.00080819 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88048 0.00079 0.00000 0.00005 0.00005 2.88053 R2 2.87735 0.00174 0.00000 0.00038 0.00038 2.87773 R3 2.69220 0.00011 0.00000 0.00018 0.00018 2.69238 R4 2.07529 0.00081 0.00000 -0.00012 -0.00012 2.07517 R5 2.89822 -0.00041 0.00000 -0.00035 -0.00035 2.89787 R6 2.69830 -0.00079 0.00000 -0.00177 -0.00177 2.69653 R7 2.07449 0.00042 0.00000 0.00027 0.00027 2.07475 R8 2.92513 -0.00212 0.00000 -0.00058 -0.00058 2.92456 R9 2.69578 -0.00058 0.00000 0.00055 0.00055 2.69633 R10 2.07991 -0.00032 0.00000 0.00016 0.00016 2.08007 R11 2.92181 0.00134 0.00000 -0.00055 -0.00055 2.92126 R12 2.67953 -0.00172 0.00000 0.00032 0.00032 2.67985 R13 2.08230 0.00016 0.00000 0.00050 0.00050 2.08280 R14 2.90017 0.00212 0.00000 0.00076 0.00076 2.90093 R15 2.70733 0.00102 0.00000 -0.00153 -0.00153 2.70580 R16 2.07518 0.00002 0.00000 0.00018 0.00018 2.07536 R17 2.69334 0.00007 0.00000 -0.00042 -0.00042 2.69292 R18 2.07698 0.00017 0.00000 0.00025 0.00025 2.07723 R19 1.83760 0.00008 0.00000 -0.00014 -0.00014 1.83745 R20 1.84055 0.00111 0.00000 -0.00079 -0.00079 1.83976 R21 1.83586 0.00013 0.00000 -0.00015 -0.00015 1.83571 R22 1.83247 0.00008 0.00000 0.00002 0.00002 1.83248 R23 1.83011 0.00034 0.00000 -0.00019 -0.00019 1.82992 R24 1.84717 -0.00085 0.00000 -0.00056 -0.00056 1.84661 A1 1.94673 -0.00063 0.00000 -0.00030 -0.00031 1.94642 A2 1.86651 -0.00006 0.00000 0.00031 0.00031 1.86682 A3 1.90035 0.00020 0.00000 -0.00008 -0.00008 1.90027 A4 1.96193 0.00015 0.00000 -0.00032 -0.00032 1.96161 A5 1.87122 0.00074 0.00000 0.00018 0.00018 1.87140 A6 1.91672 -0.00042 0.00000 0.00023 0.00023 1.91695 A7 1.93800 0.00064 0.00000 -0.00135 -0.00136 1.93664 A8 1.92438 0.00003 0.00000 0.00060 0.00060 1.92498 A9 1.90167 -0.00018 0.00000 0.00038 0.00038 1.90205 A10 1.85747 -0.00036 0.00000 0.00076 0.00076 1.85823 A11 1.90032 0.00023 0.00000 -0.00220 -0.00220 1.89812 A12 1.94193 -0.00035 0.00000 0.00177 0.00177 1.94370 A13 1.92102 0.00132 0.00000 -0.00017 -0.00017 1.92084 A14 1.85091 -0.00067 0.00000 0.00344 0.00345 1.85436 A15 1.89931 -0.00001 0.00000 -0.00027 -0.00027 1.89904 A16 1.97408 0.00036 0.00000 -0.00225 -0.00225 1.97183 A17 1.89258 -0.00102 0.00000 0.00105 0.00105 1.89364 A18 1.92475 0.00004 0.00000 -0.00176 -0.00176 1.92299 A19 1.93064 -0.00093 0.00000 0.00239 0.00239 1.93303 A20 1.97731 0.00068 0.00000 -0.00318 -0.00319 1.97412 A21 1.89309 -0.00073 0.00000 0.00064 0.00064 1.89373 A22 1.94370 -0.00027 0.00000 0.00241 0.00241 1.94611 A23 1.87931 0.00157 0.00000 -0.00165 -0.00165 1.87766 A24 1.83406 -0.00023 0.00000 -0.00079 -0.00079 1.83327 A25 1.96111 -0.00171 0.00000 -0.00057 -0.00058 1.96054 A26 1.91093 -0.00035 0.00000 0.00025 0.00025 1.91118 A27 1.90491 0.00036 0.00000 -0.00061 -0.00061 1.90430 A28 1.86135 0.00261 0.00000 -0.00052 -0.00052 1.86084 A29 1.90127 0.00007 0.00000 0.00024 0.00024 1.90152 A30 1.92398 -0.00098 0.00000 0.00126 0.00126 1.92524 A31 1.94186 0.00134 0.00000 0.00038 0.00037 1.94224 A32 1.95707 -0.00044 0.00000 -0.00148 -0.00148 1.95559 A33 1.88287 -0.00041 0.00000 -0.00043 -0.00043 1.88244 A34 1.84619 -0.00031 0.00000 0.00131 0.00131 1.84751 A35 1.88498 -0.00010 0.00000 -0.00026 -0.00026 1.88472 A36 1.95026 -0.00004 0.00000 0.00056 0.00056 1.95082 A37 1.85237 -0.00112 0.00000 0.00077 0.00077 1.85314 A38 1.83890 -0.00190 0.00000 0.00157 0.00157 1.84047 A39 1.85073 0.00063 0.00000 0.00131 0.00131 1.85204 A40 1.88556 -0.00000 0.00000 0.00016 0.00016 1.88572 A41 1.90094 0.00012 0.00000 0.00047 0.00047 1.90140 A42 1.86653 -0.00200 0.00000 0.00029 0.00029 1.86682 D1 0.98601 0.00041 0.00000 0.00447 0.00447 0.99048 D2 3.04034 0.00038 0.00000 0.00494 0.00494 3.04528 D3 -1.10691 -0.00015 0.00000 0.00778 0.00778 -1.09913 D4 3.13761 0.00017 0.00000 0.00409 0.00409 -3.14148 D5 -1.09124 0.00014 0.00000 0.00456 0.00456 -1.08668 D6 1.04470 -0.00040 0.00000 0.00740 0.00740 1.05210 D7 -1.07548 -0.00025 0.00000 0.00449 0.00449 -1.07099 D8 0.97885 -0.00028 0.00000 0.00496 0.00496 0.98381 D9 3.11479 -0.00081 0.00000 0.00780 0.00780 3.12259 D10 -1.02195 0.00024 0.00000 0.00001 0.00001 -1.02194 D11 3.12020 -0.00055 0.00000 0.00070 0.00070 3.12090 D12 1.04977 -0.00023 0.00000 0.00103 0.00103 1.05080 D13 -3.11826 0.00066 0.00000 0.00005 0.00005 -3.11821 D14 1.02389 -0.00013 0.00000 0.00074 0.00074 1.02463 D15 -1.04654 0.00018 0.00000 0.00106 0.00106 -1.04548 D16 1.05694 0.00058 0.00000 -0.00016 -0.00016 1.05678 D17 -1.08410 -0.00020 0.00000 0.00054 0.00054 -1.08356 D18 3.12866 0.00011 0.00000 0.00086 0.00086 3.12952 D19 -3.10503 0.00039 0.00000 -0.01480 -0.01480 -3.11983 D20 -0.96288 -0.00035 0.00000 -0.01517 -0.01517 -0.97805 D21 1.11874 0.00040 0.00000 -0.01500 -0.01500 1.10373 D22 -0.93442 -0.00066 0.00000 -0.00378 -0.00377 -0.93819 D23 1.13044 0.00131 0.00000 -0.00461 -0.00461 1.12583 D24 -3.04534 0.00012 0.00000 -0.00329 -0.00329 -3.04863 D25 -3.02901 -0.00084 0.00000 -0.00420 -0.00420 -3.03321 D26 -0.96415 0.00113 0.00000 -0.00504 -0.00504 -0.96919 D27 1.14326 -0.00006 0.00000 -0.00372 -0.00372 1.13954 D28 1.15930 -0.00034 0.00000 -0.00555 -0.00555 1.15375 D29 -3.05902 0.00163 0.00000 -0.00639 -0.00639 -3.06541 D30 -0.95162 0.00044 0.00000 -0.00507 -0.00506 -0.95668 D31 0.77843 -0.00045 0.00000 0.00702 0.00702 0.78545 D32 2.88181 0.00011 0.00000 0.00618 0.00618 2.88800 D33 -1.33364 -0.00002 0.00000 0.00496 0.00496 -1.32868 D34 0.99985 -0.00097 0.00000 -0.00403 -0.00403 0.99581 D35 -1.19675 -0.00039 0.00000 -0.00670 -0.00670 -1.20345 D36 3.05729 -0.00004 0.00000 -0.00427 -0.00427 3.05302 D37 3.06659 -0.00068 0.00000 -0.00125 -0.00125 3.06534 D38 0.86999 -0.00010 0.00000 -0.00392 -0.00391 0.86607 D39 -1.15915 0.00025 0.00000 -0.00149 -0.00149 -1.16064 D40 -1.07599 -0.00111 0.00000 -0.00424 -0.00424 -1.08023 D41 3.01059 -0.00054 0.00000 -0.00690 -0.00690 3.00369 D42 0.98145 -0.00019 0.00000 -0.00448 -0.00448 0.97698 D43 2.61257 -0.00017 0.00000 -0.11099 -0.11099 2.50158 D44 0.50553 -0.00157 0.00000 -0.11175 -0.11175 0.39379 D45 -1.61708 -0.00053 0.00000 -0.11027 -0.11027 -1.72735 D46 -0.95286 0.00020 0.00000 0.00417 0.00417 -0.94869 D47 1.11091 0.00042 0.00000 0.00510 0.00510 1.11600 D48 -3.01745 -0.00020 0.00000 0.00453 0.00453 -3.01291 D49 1.26247 0.00018 0.00000 0.00365 0.00366 1.26613 D50 -2.95695 0.00040 0.00000 0.00459 0.00459 -2.95236 D51 -0.80212 -0.00022 0.00000 0.00402 0.00403 -0.79809 D52 -3.01872 0.00067 0.00000 0.00303 0.00304 -3.01569 D53 -0.95496 0.00089 0.00000 0.00397 0.00397 -0.95099 D54 1.19987 0.00027 0.00000 0.00340 0.00340 1.20328 D55 1.40464 0.00110 0.00000 0.01072 0.01071 1.41535 D56 -0.78498 0.00202 0.00000 0.00807 0.00807 -0.77690 D57 -2.81485 0.00043 0.00000 0.00928 0.00928 -2.80557 D58 0.92452 0.00045 0.00000 -0.00074 -0.00074 0.92379 D59 -1.20491 0.00041 0.00000 0.00002 0.00002 -1.20489 D60 2.98784 0.00067 0.00000 -0.00120 -0.00120 2.98663 D61 -1.16935 0.00018 0.00000 -0.00038 -0.00038 -1.16973 D62 2.98440 0.00014 0.00000 0.00038 0.00038 2.98478 D63 0.89396 0.00039 0.00000 -0.00084 -0.00084 0.89312 D64 3.03753 -0.00015 0.00000 -0.00171 -0.00171 3.03582 D65 0.90810 -0.00019 0.00000 -0.00095 -0.00095 0.90714 D66 -1.18234 0.00006 0.00000 -0.00218 -0.00218 -1.18451 D67 0.71342 0.00040 0.00000 0.03010 0.03010 0.74352 D68 2.83938 -0.00028 0.00000 0.02924 0.02924 2.86861 D69 -1.38236 0.00078 0.00000 0.02991 0.02991 -1.35246 D70 1.08860 -0.00048 0.00000 0.00049 0.00049 1.08909 D71 -3.07494 0.00070 0.00000 0.00094 0.00094 -3.07400 D72 -1.02792 0.00038 0.00000 0.00170 0.00170 -1.02622 Item Value Threshold Converged? Maximum Force 0.002610 0.002500 NO RMS Force 0.000768 0.001667 YES Maximum Displacement 0.147657 0.010000 NO RMS Displacement 0.015862 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524310 0.000000 3 C 1.522828 2.519057 0.000000 4 C 2.516060 2.966444 1.547609 0.000000 5 C 2.519430 1.533486 2.959393 2.543402 0.000000 6 C 2.956166 2.548917 2.545652 1.545866 1.535106 7 O 2.422483 1.426941 3.770670 4.231312 2.372426 8 O 2.954864 2.422362 3.549222 2.948336 1.431850 9 O 1.424746 2.370759 2.449882 3.797192 3.742127 10 O 3.565505 2.963976 3.012015 2.464593 2.362735 11 O 2.360230 3.732019 1.426837 2.480926 4.262930 12 O 3.050497 3.664714 2.475662 1.418117 3.087733 13 H 1.098134 2.147692 2.124903 2.715228 2.756845 14 H 2.148837 1.097912 2.775245 3.370021 2.153976 15 H 2.147409 2.750737 1.100726 2.165087 3.307937 16 H 3.460035 3.935404 2.166219 1.102168 3.473621 17 H 3.462637 2.158778 3.930203 3.485085 1.098233 18 H 3.906377 3.474688 3.479029 2.154080 2.146385 19 H 2.446505 1.937710 3.910275 4.676397 3.200190 20 H 3.020732 2.413938 3.979640 3.696552 1.934109 21 H 1.934383 3.208262 2.560965 3.990883 4.438526 22 H 4.222824 3.847590 3.353989 2.644821 3.216788 23 H 3.133910 4.401234 1.967385 2.441168 4.652164 24 H 2.861430 3.275738 2.797612 1.942793 2.627383 6 7 8 9 10 6 C 0.000000 7 O 3.756209 0.000000 8 O 2.379912 2.727781 0.000000 9 O 4.268501 2.806956 4.226242 0.000000 10 O 1.425031 4.244485 3.595037 4.602629 0.000000 11 O 3.825870 4.781671 4.566393 2.795050 4.349983 12 O 2.451107 4.634019 2.785284 4.358714 3.697535 13 H 3.290888 2.639828 2.616542 2.073030 4.232981 14 H 2.828579 2.093587 3.360291 2.609300 2.679452 15 H 2.780944 4.087703 4.233976 2.702367 2.683226 16 H 2.152628 5.266293 3.948487 4.601199 2.657491 17 H 2.158141 2.653462 2.085148 4.523540 2.531199 18 H 1.099223 4.505733 2.528558 5.276385 2.097884 19 H 4.445301 0.972339 3.525482 2.313748 4.864518 20 H 3.200117 2.185024 0.973557 4.071432 4.279550 21 H 4.767496 3.684906 4.781985 0.971416 5.170476 22 H 1.956298 5.173928 4.307752 5.249726 0.969709 23 H 3.947958 5.514988 4.861017 3.744839 4.530442 24 H 2.485387 4.011719 1.964876 4.207676 3.864838 11 12 13 14 15 11 O 0.000000 12 O 2.879042 0.000000 13 H 2.584782 2.693844 0.000000 14 H 4.045982 4.368426 3.052454 0.000000 15 H 2.081109 3.392251 3.037101 2.551210 0.000000 16 H 2.783358 2.009212 3.731753 4.143647 2.451198 17 H 5.289548 4.081177 3.772136 2.441075 4.080572 18 H 4.616286 2.584834 4.030261 3.836122 3.796967 19 H 4.718773 5.082503 2.701653 2.420853 4.196710 20 H 4.923331 3.517782 2.591669 3.425891 4.664024 21 H 2.369923 4.412961 2.311309 3.486041 2.918503 22 H 4.528355 3.876818 4.861286 3.555088 2.953385 23 H 0.968352 2.648446 3.215461 4.737193 2.588347 24 H 3.356815 0.977182 2.296748 4.149892 3.756983 16 17 18 19 20 16 H 0.000000 17 H 4.283957 0.000000 18 H 2.513689 2.516308 0.000000 19 H 5.690944 3.573638 5.284711 0.000000 20 H 4.755882 2.411940 3.468950 2.945585 0.000000 21 H 4.686277 5.317914 5.738246 3.171850 4.680478 22 H 2.421028 3.422252 2.338218 5.759974 5.079229 23 H 2.429476 5.683879 4.565436 5.552726 5.351118 24 H 2.800333 3.609543 2.596251 4.521538 2.629861 21 22 23 24 21 H 0.000000 22 H 5.700037 0.000000 23 H 3.321594 4.531091 0.000000 24 H 4.384852 4.246099 3.350863 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861871 0.875063 -0.054837 2 6 0 1.260492 -0.509369 0.443129 3 6 0 -0.537084 1.255106 0.411531 4 6 0 -1.565722 0.214862 -0.093335 5 6 0 0.246560 -1.567626 -0.008104 6 6 0 -1.191081 -1.205007 0.389696 7 8 0 2.518295 -0.891697 -0.111775 8 8 0 0.263428 -1.667466 -1.436369 9 8 0 1.854702 1.785465 0.409231 10 8 0 -1.242469 -1.318001 1.809310 11 8 0 -0.781694 2.568641 -0.089125 12 8 0 -1.752476 0.253489 -1.498570 13 1 0 0.847642 0.867215 -1.152851 14 1 0 1.294249 -0.498096 1.540465 15 1 0 -0.555485 1.258706 1.512098 16 1 0 -2.551483 0.462299 0.333074 17 1 0 0.509088 -2.533156 0.444608 18 1 0 -1.869044 -1.917742 -0.100881 19 1 0 3.098496 -0.115976 -0.027720 20 1 0 1.203884 -1.643677 -1.686950 21 1 0 1.578493 2.664890 0.102685 22 1 0 -2.156018 -1.154999 2.090724 23 1 0 -1.712356 2.638339 -0.347419 24 1 0 -1.015957 -0.249420 -1.897953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0100831 1.0041252 0.7140657 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.9217129931 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147364866 A.U. after 11 cycles Convg = 0.6613D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002299051 RMS 0.000733884 Step number 30 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 2.04D-01 DXMaxT set to 2.88D-01 Eigenvalues --- -2.93917 -0.00960 0.00000 0.00269 0.00559 Eigenvalues --- 0.00636 0.00873 0.01117 0.01353 0.02217 Eigenvalues --- 0.02608 0.03378 0.04430 0.04731 0.04857 Eigenvalues --- 0.04947 0.05271 0.05599 0.05670 0.06122 Eigenvalues --- 0.06254 0.06492 0.07052 0.07089 0.07430 Eigenvalues --- 0.07697 0.08344 0.09525 0.11343 0.11896 Eigenvalues --- 0.13078 0.13765 0.15635 0.16049 0.16274 Eigenvalues --- 0.16480 0.17727 0.17963 0.18795 0.20274 Eigenvalues --- 0.22808 0.24087 0.26165 0.26689 0.29872 Eigenvalues --- 0.31020 0.31646 0.33646 0.34207 0.34318 Eigenvalues --- 0.34368 0.34537 0.35213 0.38831 0.40684 Eigenvalues --- 0.41320 0.41818 0.42669 0.45781 0.49206 Eigenvalues --- 0.51020 0.51229 0.51525 0.51560 0.54348 Eigenvalues --- 0.712761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.939174 Eigenvector: 1 R1 0.22461 R2 0.17403 R3 0.10986 R4 0.03786 R5 -0.16402 R6 -0.15156 R7 0.08473 R8 -0.18465 R9 0.05639 R10 -0.02381 R11 0.30789 R12 0.03221 R13 0.00039 R14 -0.03246 R15 -0.20007 R16 0.02152 R17 -0.11291 R18 0.02857 R19 -0.07883 R20 -0.07076 R21 -0.03098 R22 -0.02594 R23 0.05155 R24 -0.13026 A1 0.02687 A2 -0.13205 A3 0.04452 A4 0.06054 A5 -0.01054 A6 0.01284 A7 0.06646 A8 0.08822 A9 -0.06036 A10 -0.10052 A11 0.04866 A12 -0.04151 A13 -0.03750 A14 0.03939 A15 0.03660 A16 0.06455 A17 -0.05132 A18 -0.05014 A19 -0.08568 A20 -0.03875 A21 -0.04449 A22 0.12259 A23 0.07808 A24 -0.02626 A25 -0.12101 A26 0.09482 A27 -0.01650 A28 -0.02047 A29 0.11847 A30 -0.05620 A31 0.18930 A32 -0.09473 A33 0.00598 A34 -0.03299 A35 -0.08447 A36 0.02022 A37 -0.06419 A38 -0.16772 A39 0.07547 A40 -0.06848 A41 0.09721 A42 0.10421 D1 0.02098 D2 -0.00688 D3 -0.04149 D4 0.02427 D5 -0.00358 D6 -0.03819 D7 -0.01017 D8 -0.03803 D9 -0.07264 D10 -0.01335 D11 -0.09429 D12 -0.07579 D13 0.09539 D14 0.01446 D15 0.03295 D16 0.04976 D17 -0.03117 D18 -0.01268 D19 0.00632 D20 -0.01266 D21 0.02175 D22 0.08402 D23 0.04538 D24 0.02455 D25 0.00153 D26 -0.03711 D27 -0.05794 D28 0.08121 D29 0.04256 D30 0.02173 D31 -0.02568 D32 0.04322 D33 0.01837 D34 -0.06760 D35 -0.13257 D36 -0.04919 D37 -0.00162 D38 -0.06660 D39 0.01678 D40 -0.05922 D41 -0.12419 D42 -0.04082 D43 -0.07095 D44 -0.08902 D45 -0.03132 D46 -0.03538 D47 -0.01290 D48 -0.04511 D49 -0.05884 D50 -0.03636 D51 -0.06857 D52 0.01985 D53 0.04233 D54 0.01012 D55 -0.01291 D56 0.03394 D57 -0.10393 D58 -0.03480 D59 -0.00773 D60 0.02971 D61 -0.06763 D62 -0.04056 D63 -0.00312 D64 -0.05272 D65 -0.02565 D66 0.01180 D67 -0.19943 D68 -0.30342 D69 -0.20401 D70 -0.00121 D71 0.15432 D72 0.04406 Eigenvalue 2 out of range, new value = 0.009605 Eigenvector: 1 R1 0.03152 R2 0.01490 R3 0.01796 R4 0.00883 R5 -0.02298 R6 -0.01834 R7 0.00870 R8 -0.02511 R9 -0.00499 R10 0.01174 R11 0.01631 R12 -0.02194 R13 0.01420 R14 0.02112 R15 -0.01983 R16 0.00186 R17 0.00272 R18 0.00759 R19 -0.00377 R20 -0.00439 R21 -0.00298 R22 -0.00239 R23 0.00355 R24 -0.02331 A1 -0.01265 A2 -0.03119 A3 0.01093 A4 0.00613 A5 0.03440 A6 -0.00752 A7 0.02014 A8 -0.00572 A9 0.00143 A10 0.00076 A11 0.00284 A12 -0.01917 A13 0.02917 A14 -0.04124 A15 -0.01526 A16 0.02879 A17 -0.02174 A18 0.01928 A19 -0.02925 A20 0.00384 A21 -0.02696 A22 0.00703 A23 0.01685 A24 0.03152 A25 -0.03462 A26 0.01233 A27 -0.00946 A28 0.05514 A29 -0.01288 A30 -0.00964 A31 0.03903 A32 -0.02751 A33 -0.00622 A34 0.02113 A35 -0.01270 A36 -0.01231 A37 0.00689 A38 -0.03662 A39 0.04520 A40 -0.01463 A41 0.04300 A42 -0.01840 D1 -0.00608 D2 0.00375 D3 -0.02287 D4 -0.02729 D5 -0.01747 D6 -0.04409 D7 -0.04771 D8 -0.03788 D9 -0.06451 D10 0.01366 D11 -0.01259 D12 -0.00482 D13 0.05841 D14 0.03217 D15 0.03994 D16 0.04117 D17 0.01493 D18 0.02270 D19 -0.00557 D20 -0.03893 D21 0.00326 D22 0.00220 D23 0.05754 D24 0.04744 D25 -0.00268 D26 0.05265 D27 0.04256 D28 0.01809 D29 0.07342 D30 0.06332 D31 0.06206 D32 0.08358 D33 0.07696 D34 -0.01897 D35 -0.00788 D36 -0.03174 D37 -0.03259 D38 -0.02150 D39 -0.04537 D40 -0.00439 D41 0.00670 D42 -0.01716 D43 0.38594 D44 0.36033 D45 0.35448 D46 -0.00022 D47 0.03447 D48 -0.00337 D49 -0.01247 D50 0.02223 D51 -0.01562 D52 0.03878 D53 0.07348 D54 0.03563 D55 0.33296 D56 0.36356 D57 0.32214 D58 0.01089 D59 0.00842 D60 0.01800 D61 -0.01975 D62 -0.02222 D63 -0.01263 D64 -0.03228 D65 -0.03475 D66 -0.02516 D67 0.08096 D68 0.07945 D69 0.09085 D70 0.17075 D71 0.21630 D72 0.20720 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.94305 -0.94305 Cosine: 0.980 > 0.500 Length: 1.048 GDIIS step was calculated using 2 of the last 30 vectors. Maximum step size ( 0.288) exceeded in Quadratic search. -- Step size scaled by 0.096 Iteration 1 RMS(Cart)= 0.02478076 RMS(Int)= 0.00117141 Iteration 2 RMS(Cart)= 0.00112819 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00001087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88053 0.00063 0.00000 0.00343 0.00343 2.88396 R2 2.87773 0.00200 0.00003 0.00388 0.00391 2.88164 R3 2.69238 -0.00006 0.00002 0.00215 0.00217 2.69455 R4 2.07517 0.00077 -0.00001 0.00085 0.00084 2.07601 R5 2.89787 -0.00034 -0.00003 -0.00354 -0.00356 2.89431 R6 2.69653 -0.00046 -0.00016 -0.00381 -0.00397 2.69256 R7 2.07475 0.00044 0.00002 0.00141 0.00144 2.07619 R8 2.92456 -0.00230 -0.00005 -0.00448 -0.00455 2.92001 R9 2.69633 -0.00051 0.00005 -0.00078 -0.00073 2.69561 R10 2.08007 -0.00061 0.00001 -0.00004 -0.00003 2.08004 R11 2.92126 0.00132 -0.00005 0.00229 0.00225 2.92351 R12 2.67985 -0.00128 0.00003 -0.00014 -0.00011 2.67974 R13 2.08280 -0.00009 0.00005 0.00124 0.00128 2.08408 R14 2.90093 0.00173 0.00007 0.00248 0.00256 2.90349 R15 2.70580 0.00137 -0.00014 -0.00119 -0.00133 2.70448 R16 2.07536 -0.00000 0.00002 0.00022 0.00023 2.07559 R17 2.69292 -0.00006 -0.00004 -0.00156 -0.00160 2.69132 R18 2.07723 0.00013 0.00002 0.00148 0.00150 2.07873 R19 1.83745 0.00010 -0.00001 -0.00053 -0.00054 1.83691 R20 1.83976 0.00125 -0.00007 -0.00044 -0.00051 1.83924 R21 1.83571 0.00018 -0.00001 -0.00036 -0.00037 1.83534 R22 1.83248 0.00005 0.00000 -0.00024 -0.00024 1.83225 R23 1.82992 0.00040 -0.00002 0.00049 0.00047 1.83039 R24 1.84661 -0.00048 -0.00005 -0.00154 -0.00159 1.84502 A1 1.94642 -0.00041 -0.00003 0.00521 0.00515 1.95157 A2 1.86682 -0.00006 0.00003 -0.00609 -0.00605 1.86077 A3 1.90027 0.00009 -0.00001 -0.00056 -0.00059 1.89968 A4 1.96161 0.00007 -0.00003 0.00124 0.00122 1.96283 A5 1.87140 0.00065 0.00002 0.00145 0.00148 1.87288 A6 1.91695 -0.00035 0.00002 -0.00131 -0.00131 1.91564 A7 1.93664 0.00045 -0.00012 0.00091 0.00077 1.93741 A8 1.92498 0.00015 0.00005 -0.00195 -0.00189 1.92309 A9 1.90205 -0.00012 0.00003 0.00065 0.00067 1.90272 A10 1.85823 -0.00035 0.00007 0.00098 0.00105 1.85928 A11 1.89812 0.00036 -0.00020 0.00284 0.00265 1.90078 A12 1.94370 -0.00048 0.00016 -0.00337 -0.00321 1.94049 A13 1.92084 0.00108 -0.00002 0.00305 0.00300 1.92384 A14 1.85436 -0.00035 0.00031 0.00001 0.00033 1.85468 A15 1.89904 0.00015 -0.00002 0.00268 0.00268 1.90172 A16 1.97183 0.00031 -0.00020 0.00169 0.00150 1.97334 A17 1.89364 -0.00102 0.00010 -0.00236 -0.00227 1.89137 A18 1.92299 -0.00015 -0.00016 -0.00491 -0.00508 1.91791 A19 1.93303 -0.00076 0.00022 0.00062 0.00081 1.93384 A20 1.97412 0.00051 -0.00029 -0.00687 -0.00715 1.96697 A21 1.89373 -0.00082 0.00006 -0.00332 -0.00324 1.89049 A22 1.94611 -0.00033 0.00022 0.00360 0.00383 1.94994 A23 1.87766 0.00159 -0.00015 0.00060 0.00044 1.87810 A24 1.83327 -0.00009 -0.00007 0.00574 0.00564 1.83891 A25 1.96054 -0.00154 -0.00005 -0.00697 -0.00703 1.95351 A26 1.91118 -0.00010 0.00002 0.00202 0.00206 1.91324 A27 1.90430 0.00025 -0.00005 -0.00020 -0.00028 1.90402 A28 1.86084 0.00217 -0.00005 0.00750 0.00745 1.86829 A29 1.90152 0.00014 0.00002 -0.00262 -0.00261 1.89890 A30 1.92524 -0.00090 0.00011 0.00042 0.00053 1.92577 A31 1.94224 0.00129 0.00003 0.00704 0.00707 1.94930 A32 1.95559 -0.00037 -0.00013 -0.00447 -0.00461 1.95098 A33 1.88244 -0.00035 -0.00004 -0.00042 -0.00047 1.88198 A34 1.84751 -0.00033 0.00012 0.00270 0.00282 1.85032 A35 1.88472 -0.00015 -0.00002 -0.00231 -0.00232 1.88240 A36 1.95082 -0.00005 0.00005 -0.00234 -0.00229 1.94853 A37 1.85314 -0.00132 0.00007 -0.00196 -0.00189 1.85125 A38 1.84047 -0.00187 0.00014 0.00090 0.00104 1.84152 A39 1.85204 0.00025 0.00012 0.00573 0.00585 1.85789 A40 1.88572 -0.00002 0.00001 -0.00003 -0.00002 1.88570 A41 1.90140 -0.00028 0.00004 0.00264 0.00268 1.90408 A42 1.86682 -0.00191 0.00003 -0.00142 -0.00140 1.86542 D1 0.99048 0.00034 0.00040 -0.00136 -0.00095 0.98953 D2 3.04528 0.00027 0.00045 -0.00082 -0.00037 3.04491 D3 -1.09913 -0.00031 0.00070 -0.00584 -0.00513 -1.10426 D4 -3.14148 0.00012 0.00037 -0.00067 -0.00030 3.14140 D5 -1.08668 0.00005 0.00041 -0.00012 0.00028 -1.08640 D6 1.05210 -0.00053 0.00067 -0.00515 -0.00448 1.04761 D7 -1.07099 -0.00028 0.00040 -0.00591 -0.00550 -1.07649 D8 0.98381 -0.00034 0.00045 -0.00537 -0.00491 0.97889 D9 3.12259 -0.00093 0.00070 -0.01039 -0.00968 3.11291 D10 -1.02194 0.00031 0.00000 0.01212 0.01215 -1.00980 D11 3.12090 -0.00049 0.00006 0.00829 0.00837 3.12927 D12 1.05080 -0.00020 0.00009 0.01268 0.01278 1.06358 D13 -3.11821 0.00063 0.00000 0.01542 0.01544 -3.10278 D14 1.02463 -0.00016 0.00007 0.01159 0.01166 1.03629 D15 -1.04548 0.00012 0.00010 0.01598 0.01607 -1.02940 D16 1.05678 0.00059 -0.00001 0.01533 0.01533 1.07212 D17 -1.08356 -0.00020 0.00005 0.01151 0.01156 -1.07201 D18 3.12952 0.00008 0.00008 0.01589 0.01597 -3.13770 D19 -3.11983 0.00036 -0.00133 -0.01746 -0.01878 -3.13861 D20 -0.97805 -0.00016 -0.00137 -0.01435 -0.01573 -0.99377 D21 1.10373 0.00047 -0.00135 -0.01261 -0.01396 1.08977 D22 -0.93819 -0.00061 -0.00034 -0.00288 -0.00321 -0.94140 D23 1.12583 0.00106 -0.00042 0.00346 0.00305 1.12887 D24 -3.04863 0.00005 -0.00030 0.00509 0.00480 -3.04383 D25 -3.03321 -0.00082 -0.00038 -0.00163 -0.00200 -3.03520 D26 -0.96919 0.00085 -0.00045 0.00471 0.00426 -0.96493 D27 1.13954 -0.00017 -0.00034 0.00634 0.00601 1.14555 D28 1.15375 -0.00025 -0.00050 0.00028 -0.00021 1.15354 D29 -3.06541 0.00142 -0.00058 0.00662 0.00605 -3.05937 D30 -0.95668 0.00040 -0.00046 0.00825 0.00780 -0.94889 D31 0.78545 -0.00047 0.00063 0.00560 0.00624 0.79170 D32 2.88800 -0.00005 0.00056 0.00619 0.00674 2.89474 D33 -1.32868 -0.00009 0.00045 0.00836 0.00881 -1.31987 D34 0.99581 -0.00109 -0.00036 -0.01595 -0.01631 0.97950 D35 -1.20345 -0.00043 -0.00060 -0.01592 -0.01652 -1.21996 D36 3.05302 -0.00010 -0.00039 -0.01687 -0.01726 3.03576 D37 3.06534 -0.00059 -0.00011 -0.01276 -0.01286 3.05247 D38 0.86607 0.00006 -0.00035 -0.01272 -0.01307 0.85301 D39 -1.16064 0.00040 -0.00013 -0.01368 -0.01382 -1.17446 D40 -1.08023 -0.00129 -0.00038 -0.01958 -0.01995 -1.10018 D41 3.00369 -0.00064 -0.00062 -0.01954 -0.02015 2.98354 D42 0.97698 -0.00031 -0.00040 -0.02050 -0.02090 0.95608 D43 2.50158 -0.00068 -0.01001 -0.11025 -0.12027 2.38131 D44 0.39379 -0.00198 -0.01008 -0.11503 -0.12510 0.26869 D45 -1.72735 -0.00078 -0.00994 -0.10962 -0.11956 -1.84691 D46 -0.94869 0.00014 0.00038 0.00284 0.00324 -0.94545 D47 1.11600 0.00034 0.00046 0.00802 0.00848 1.12448 D48 -3.01291 -0.00021 0.00041 0.00186 0.00228 -3.01063 D49 1.26613 -0.00003 0.00033 -0.00298 -0.00264 1.26349 D50 -2.95236 0.00017 0.00041 0.00219 0.00260 -2.94976 D51 -0.79809 -0.00038 0.00036 -0.00397 -0.00361 -0.80170 D52 -3.01569 0.00061 0.00027 0.00615 0.00644 -3.00925 D53 -0.95099 0.00081 0.00036 0.01132 0.01168 -0.93931 D54 1.20328 0.00026 0.00031 0.00516 0.00547 1.20875 D55 1.41535 0.00091 0.00097 0.07834 0.07930 1.49465 D56 -0.77690 0.00180 0.00073 0.08003 0.08078 -0.69612 D57 -2.80557 0.00014 0.00084 0.07426 0.07509 -2.73048 D58 0.92379 0.00046 -0.00007 0.00484 0.00477 0.92856 D59 -1.20489 0.00037 0.00000 0.00450 0.00449 -1.20040 D60 2.98663 0.00069 -0.00011 0.00697 0.00686 2.99349 D61 -1.16973 0.00008 -0.00003 0.00156 0.00155 -1.16818 D62 2.98478 -0.00000 0.00003 0.00123 0.00126 2.98604 D63 0.89312 0.00031 -0.00008 0.00370 0.00363 0.89675 D64 3.03582 -0.00013 -0.00015 -0.00172 -0.00185 3.03397 D65 0.90714 -0.00022 -0.00009 -0.00206 -0.00214 0.90500 D66 -1.18451 0.00010 -0.00020 0.00041 0.00023 -1.18429 D67 0.74352 0.00003 0.00271 0.06179 0.06450 0.80802 D68 2.86861 -0.00058 0.00264 0.05906 0.06170 2.93031 D69 -1.35246 0.00035 0.00270 0.06050 0.06320 -1.28926 D70 1.08909 -0.00045 0.00004 0.01949 0.01955 1.10864 D71 -3.07400 0.00070 0.00008 0.02727 0.02735 -3.04665 D72 -1.02622 0.00030 0.00015 0.02489 0.02504 -1.00118 Item Value Threshold Converged? Maximum Force 0.002299 0.002500 YES RMS Force 0.000734 0.001667 YES Maximum Displacement 0.183011 0.010000 NO RMS Displacement 0.024843 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526124 0.000000 3 C 1.524898 2.526681 0.000000 4 C 2.518406 2.970076 1.545204 0.000000 5 C 2.520035 1.531602 2.967324 2.551636 0.000000 6 C 2.950577 2.542456 2.545365 1.547057 1.536459 7 O 2.420707 1.424840 3.773713 4.235077 2.370164 8 O 2.958690 2.421996 3.557844 2.964176 1.431147 9 O 1.425895 2.367834 2.453569 3.799661 3.739405 10 O 3.557842 2.956560 3.012186 2.461079 2.365683 11 O 2.361903 3.737721 1.426453 2.479802 4.266992 12 O 3.055287 3.672736 2.467725 1.418058 3.099005 13 H 1.098579 2.149174 2.128138 2.727756 2.760353 14 H 2.151486 1.098673 2.786918 3.373424 2.154849 15 H 2.151184 2.767528 1.100711 2.161277 3.326996 16 H 3.460434 3.935057 2.162190 1.102847 3.480437 17 H 3.463225 2.157011 3.937236 3.490229 1.098356 18 H 3.903542 3.469719 3.478514 2.155351 2.146412 19 H 2.444297 1.934367 3.910783 4.678488 3.197440 20 H 3.074795 2.440578 4.031323 3.741520 1.934029 21 H 1.939263 3.209140 2.576018 4.006327 4.442242 22 H 4.227568 3.847199 3.368732 2.648799 3.218268 23 H 3.103763 4.382444 1.969006 2.422004 4.623779 24 H 2.913095 3.306637 2.825326 1.941188 2.626952 6 7 8 9 10 6 C 0.000000 7 O 3.751390 0.000000 8 O 2.387045 2.725856 0.000000 9 O 4.260577 2.799367 4.228403 0.000000 10 O 1.424183 4.237855 3.600594 4.589098 0.000000 11 O 3.825669 4.781255 4.569546 2.805385 4.352451 12 O 2.455246 4.645007 2.808765 4.366180 3.696889 13 H 3.293775 2.635729 2.624144 2.073436 4.232914 14 H 2.823019 2.090102 3.361346 2.603878 2.671278 15 H 2.788077 4.099295 4.250606 2.701512 2.691885 16 H 2.154496 5.266792 3.966665 4.600199 2.648893 17 H 2.157484 2.654437 2.085007 4.519120 2.531857 18 H 1.100017 4.503692 2.537505 5.271791 2.096167 19 H 4.437881 0.972051 3.526778 2.303855 4.852096 20 H 3.212283 2.203230 0.973286 4.123432 4.285262 21 H 4.771782 3.673337 4.787695 0.971219 5.171043 22 H 1.955446 5.171435 4.312014 5.251625 0.969583 23 H 3.936392 5.475550 4.802487 3.739905 4.555404 24 H 2.459591 4.051353 1.974645 4.269165 3.843206 11 12 13 14 15 11 O 0.000000 12 O 2.864345 0.000000 13 H 2.582505 2.710473 0.000000 14 H 4.058013 4.375355 3.054807 0.000000 15 H 2.077161 3.384064 3.041162 2.574280 0.000000 16 H 2.786271 2.013891 3.745450 4.140523 2.436683 17 H 5.293673 4.091835 3.776043 2.439063 4.099702 18 H 4.615477 2.591342 4.037063 3.830642 3.802161 19 H 4.717865 5.093789 2.698477 2.412168 4.201475 20 H 4.977652 3.575672 2.657143 3.443781 4.716419 21 H 2.393649 4.428578 2.310801 3.487900 2.926636 22 H 4.548644 3.878629 4.872206 3.555543 2.975889 23 H 0.968603 2.559424 3.149216 4.749911 2.628816 24 H 3.389582 0.976342 2.370890 4.174862 3.778580 16 17 18 19 20 16 H 0.000000 17 H 4.286116 0.000000 18 H 2.517728 2.513778 0.000000 19 H 5.688682 3.572436 5.281280 0.000000 20 H 4.798646 2.387796 3.471362 2.979264 0.000000 21 H 4.702231 5.319374 5.745704 3.154941 4.737204 22 H 2.420708 3.415516 2.327300 5.754661 5.085979 23 H 2.453311 5.662617 4.543400 5.516072 5.336238 24 H 2.792895 3.600731 2.547532 4.574449 2.693380 21 22 23 24 21 H 0.000000 22 H 5.719620 0.000000 23 H 3.330038 4.587402 0.000000 24 H 4.457106 4.219110 3.291015 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745861 0.975126 -0.054683 2 6 0 1.315484 -0.352858 0.436276 3 6 0 -0.690803 1.182836 0.412402 4 6 0 -1.585360 0.022658 -0.078935 5 6 0 0.441487 -1.526173 -0.016787 6 6 0 -1.027079 -1.340157 0.394818 7 8 0 2.607764 -0.570338 -0.123084 8 8 0 0.468094 -1.622021 -1.444474 9 8 0 1.624575 1.994629 0.416115 10 8 0 -1.055455 -1.458449 1.813796 11 8 0 -1.095668 2.453585 -0.093609 12 8 0 -1.791038 0.046538 -1.481794 13 1 0 0.735196 0.972194 -1.153206 14 1 0 1.354921 -0.341477 1.534183 15 1 0 -0.710966 1.194288 1.512869 16 1 0 -2.587258 0.145382 0.365372 17 1 0 0.821136 -2.452457 0.435152 18 1 0 -1.616214 -2.132442 -0.090199 19 1 0 3.086295 0.270614 -0.029864 20 1 0 1.405592 -1.541620 -1.693311 21 1 0 1.258468 2.838604 0.104768 22 1 0 -1.981802 -1.432018 2.098882 23 1 0 -1.992664 2.380873 -0.451804 24 1 0 -1.036424 -0.422093 -1.886993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0110400 1.0013319 0.7132067 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.5217522545 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.147922746 A.U. after 12 cycles Convg = 0.4155D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002119915 RMS 0.000510296 Step number 31 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.40D-01 RLast= 2.88D-01 DXMaxT set to 2.88D-01 Eigenvalues --- -2.92783 0.00000 0.00219 0.00546 0.00642 Eigenvalues --- 0.00864 0.01072 0.01364 0.01528 0.02367 Eigenvalues --- 0.02607 0.03639 0.04528 0.04773 0.04916 Eigenvalues --- 0.04980 0.05273 0.05634 0.05734 0.06188 Eigenvalues --- 0.06366 0.06647 0.07063 0.07094 0.07432 Eigenvalues --- 0.07848 0.08441 0.09600 0.11720 0.13085 Eigenvalues --- 0.13674 0.13844 0.15926 0.16141 0.16277 Eigenvalues --- 0.16856 0.17776 0.18169 0.19281 0.20366 Eigenvalues --- 0.23229 0.24241 0.26193 0.26789 0.29904 Eigenvalues --- 0.31137 0.32646 0.33920 0.34246 0.34327 Eigenvalues --- 0.34430 0.34590 0.35508 0.39240 0.40746 Eigenvalues --- 0.41321 0.41903 0.43187 0.48009 0.49740 Eigenvalues --- 0.51021 0.51238 0.51560 0.51621 0.55077 Eigenvalues --- 0.718961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.927830 Eigenvector: 1 R1 0.22395 R2 0.17325 R3 0.10959 R4 0.03766 R5 -0.16378 R6 -0.15059 R7 0.08449 R8 -0.18399 R9 0.05667 R10 -0.02371 R11 0.30779 R12 0.03260 R13 0.00034 R14 -0.03407 R15 -0.20140 R16 0.02160 R17 -0.11272 R18 0.02845 R19 -0.07865 R20 -0.07118 R21 -0.03097 R22 -0.02593 R23 0.05145 R24 -0.13007 A1 0.02724 A2 -0.13184 A3 0.04398 A4 0.06044 A5 -0.01083 A6 0.01281 A7 0.06609 A8 0.08849 A9 -0.06044 A10 -0.10042 A11 0.04844 A12 -0.04137 A13 -0.03782 A14 0.03944 A15 0.03687 A16 0.06415 A17 -0.05106 A18 -0.05006 A19 -0.08489 A20 -0.03955 A21 -0.04416 A22 0.12288 A23 0.07687 A24 -0.02698 A25 -0.11998 A26 0.09566 A27 -0.01694 A28 -0.02203 A29 0.11856 A30 -0.05619 A31 0.18909 A32 -0.09499 A33 0.00593 A34 -0.03273 A35 -0.08441 A36 0.02004 A37 -0.06379 A38 -0.16790 A39 0.07501 A40 -0.06873 A41 0.09673 A42 0.10513 D1 0.02098 D2 -0.00685 D3 -0.04108 D4 0.02400 D5 -0.00383 D6 -0.03806 D7 -0.01023 D8 -0.03806 D9 -0.07229 D10 -0.01321 D11 -0.09380 D12 -0.07554 D13 0.09513 D14 0.01453 D15 0.03279 D16 0.04963 D17 -0.03097 D18 -0.01271 D19 0.00626 D20 -0.01244 D21 0.02156 D22 0.08480 D23 0.04473 D24 0.02421 D25 0.00210 D26 -0.03796 D27 -0.05849 D28 0.08195 D29 0.04189 D30 0.02137 D31 -0.02563 D32 0.04318 D33 0.01836 D34 -0.06683 D35 -0.13253 D36 -0.04896 D37 -0.00086 D38 -0.06656 D39 0.01702 D40 -0.05851 D41 -0.12420 D42 -0.04063 D43 -0.07098 D44 -0.08890 D45 -0.03120 D46 -0.03490 D47 -0.01308 D48 -0.04505 D49 -0.05881 D50 -0.03699 D51 -0.06896 D52 0.02017 D53 0.04198 D54 0.01002 D55 -0.01406 D56 0.03279 D57 -0.10515 D58 -0.03474 D59 -0.00804 D60 0.02942 D61 -0.06747 D62 -0.04077 D63 -0.00330 D64 -0.05263 D65 -0.02593 D66 0.01153 D67 -0.20078 D68 -0.30385 D69 -0.20537 D70 -0.00099 D71 0.15390 D72 0.04392 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.75446 0.24554 Cosine: 1.000 > 0.500 Length: 0.972 GDIIS step was calculated using 2 of the last 31 vectors. Maximum step size ( 0.288) exceeded in Quadratic search. -- Step size scaled by 0.141 Iteration 1 RMS(Cart)= 0.02317404 RMS(Int)= 0.00169201 Iteration 2 RMS(Cart)= 0.00165365 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88396 -0.00031 -0.00012 0.00087 0.00075 2.88471 R2 2.88164 0.00106 -0.00014 0.00169 0.00156 2.88320 R3 2.69455 -0.00066 -0.00008 0.00068 0.00060 2.69515 R4 2.07601 0.00033 -0.00003 -0.00012 -0.00015 2.07586 R5 2.89431 0.00025 0.00012 -0.00099 -0.00086 2.89345 R6 2.69256 0.00118 0.00014 -0.00234 -0.00220 2.69036 R7 2.07619 0.00010 -0.00005 0.00057 0.00052 2.07671 R8 2.92001 -0.00142 0.00016 -0.00128 -0.00113 2.91888 R9 2.69561 -0.00012 0.00003 0.00008 0.00010 2.69571 R10 2.08004 -0.00082 0.00000 -0.00066 -0.00066 2.07939 R11 2.92351 0.00029 -0.00008 0.00045 0.00037 2.92388 R12 2.67974 0.00006 0.00000 0.00185 0.00185 2.68159 R13 2.08408 -0.00051 -0.00004 0.00028 0.00024 2.08431 R14 2.90349 -0.00044 -0.00009 0.00037 0.00028 2.90377 R15 2.70448 0.00076 0.00005 0.00053 0.00057 2.70505 R16 2.07559 -0.00000 -0.00001 0.00007 0.00006 2.07565 R17 2.69132 0.00002 0.00006 -0.00182 -0.00177 2.68955 R18 2.07873 -0.00008 -0.00005 0.00069 0.00064 2.07937 R19 1.83691 0.00033 0.00002 -0.00031 -0.00029 1.83662 R20 1.83924 0.00092 0.00002 -0.00048 -0.00046 1.83879 R21 1.83534 0.00026 0.00001 -0.00016 -0.00015 1.83519 R22 1.83225 0.00003 0.00001 0.00007 0.00008 1.83233 R23 1.83039 0.00027 -0.00002 -0.00006 -0.00008 1.83031 R24 1.84502 0.00052 0.00005 -0.00009 -0.00003 1.84499 A1 1.95157 0.00013 -0.00018 0.00404 0.00385 1.95542 A2 1.86077 0.00024 0.00021 -0.00181 -0.00160 1.85917 A3 1.89968 -0.00026 0.00002 -0.00099 -0.00097 1.89871 A4 1.96283 -0.00030 -0.00004 0.00116 0.00112 1.96395 A5 1.87288 0.00025 -0.00005 -0.00204 -0.00209 1.87078 A6 1.91564 -0.00008 0.00005 -0.00041 -0.00037 1.91528 A7 1.93741 -0.00025 -0.00003 -0.00196 -0.00199 1.93541 A8 1.92309 0.00030 0.00007 -0.00056 -0.00049 1.92260 A9 1.90272 0.00024 -0.00002 0.00050 0.00047 1.90319 A10 1.85928 -0.00001 -0.00004 0.00066 0.00063 1.85990 A11 1.90078 0.00020 -0.00009 0.00113 0.00104 1.90181 A12 1.94049 -0.00050 0.00011 0.00022 0.00033 1.94082 A13 1.92384 0.00022 -0.00010 -0.00070 -0.00082 1.92302 A14 1.85468 0.00055 -0.00001 0.00429 0.00428 1.85897 A15 1.90172 0.00032 -0.00009 0.00299 0.00290 1.90462 A16 1.97334 -0.00024 -0.00005 -0.00120 -0.00125 1.97209 A17 1.89137 -0.00043 0.00008 0.00002 0.00010 1.89147 A18 1.91791 -0.00037 0.00018 -0.00522 -0.00505 1.91286 A19 1.93384 0.00001 -0.00003 0.00343 0.00340 1.93724 A20 1.96697 -0.00034 0.00025 -0.00438 -0.00414 1.96283 A21 1.89049 -0.00051 0.00011 -0.00054 -0.00043 1.89007 A22 1.94994 -0.00009 -0.00013 0.00208 0.00196 1.95189 A23 1.87810 0.00076 -0.00002 -0.00074 -0.00076 1.87735 A24 1.83891 0.00022 -0.00020 0.00001 -0.00019 1.83872 A25 1.95351 -0.00016 0.00024 -0.00309 -0.00286 1.95064 A26 1.91324 0.00056 -0.00007 0.00075 0.00069 1.91393 A27 1.90402 -0.00022 0.00001 0.00056 0.00056 1.90459 A28 1.86829 -0.00017 -0.00026 0.00190 0.00164 1.86993 A29 1.89890 0.00021 0.00009 -0.00111 -0.00102 1.89788 A30 1.92577 -0.00023 -0.00002 0.00103 0.00101 1.92678 A31 1.94930 0.00033 -0.00024 0.00211 0.00186 1.95116 A32 1.95098 0.00006 0.00016 -0.00149 -0.00132 1.94965 A33 1.88198 -0.00007 0.00002 0.00004 0.00005 1.88203 A34 1.85032 -0.00024 -0.00010 0.00022 0.00012 1.85044 A35 1.88240 0.00003 0.00008 -0.00071 -0.00062 1.88178 A36 1.94853 -0.00011 0.00008 -0.00012 -0.00004 1.94849 A37 1.85125 -0.00095 0.00007 -0.00115 -0.00108 1.85017 A38 1.84152 -0.00135 -0.00004 0.00339 0.00336 1.84487 A39 1.85789 -0.00084 -0.00020 0.00241 0.00221 1.86011 A40 1.88570 -0.00017 0.00000 0.00113 0.00113 1.88683 A41 1.90408 -0.00133 -0.00009 0.00009 -0.00000 1.90408 A42 1.86542 -0.00074 0.00005 0.00060 0.00065 1.86607 D1 0.98953 -0.00015 0.00003 0.00302 0.00305 0.99258 D2 3.04491 -0.00013 0.00001 0.00228 0.00229 3.04721 D3 -1.10426 -0.00040 0.00018 0.00253 0.00270 -1.10156 D4 3.14140 -0.00028 0.00001 0.00574 0.00575 -3.13604 D5 -1.08640 -0.00026 -0.00001 0.00500 0.00499 -1.08141 D6 1.04761 -0.00053 0.00016 0.00524 0.00540 1.05301 D7 -1.07649 -0.00038 0.00019 0.00375 0.00394 -1.07255 D8 0.97889 -0.00035 0.00017 0.00300 0.00318 0.98207 D9 3.11291 -0.00062 0.00034 0.00325 0.00359 3.11649 D10 -1.00980 0.00027 -0.00042 0.00644 0.00603 -1.00377 D11 3.12927 0.00009 -0.00029 0.00563 0.00535 3.13461 D12 1.06358 0.00006 -0.00044 0.00788 0.00743 1.07101 D13 -3.10278 0.00007 -0.00053 0.00511 0.00458 -3.09820 D14 1.03629 -0.00010 -0.00040 0.00430 0.00390 1.04018 D15 -1.02940 -0.00013 -0.00056 0.00654 0.00598 -1.02342 D16 1.07212 0.00019 -0.00053 0.00628 0.00575 1.07787 D17 -1.07201 0.00001 -0.00040 0.00547 0.00507 -1.06694 D18 -3.13770 -0.00002 -0.00055 0.00771 0.00715 -3.13054 D19 -3.13861 0.00012 0.00065 -0.01786 -0.01721 3.12736 D20 -0.99377 0.00026 0.00054 -0.01334 -0.01280 -1.00657 D21 1.08977 0.00033 0.00048 -0.01545 -0.01496 1.07481 D22 -0.94140 -0.00023 0.00011 -0.00509 -0.00497 -0.94637 D23 1.12887 -0.00017 -0.00011 -0.00417 -0.00427 1.12460 D24 -3.04383 -0.00024 -0.00017 -0.00209 -0.00226 -3.04608 D25 -3.03520 -0.00045 0.00007 -0.00372 -0.00365 -3.03885 D26 -0.96493 -0.00039 -0.00015 -0.00280 -0.00295 -0.96787 D27 1.14555 -0.00046 -0.00021 -0.00072 -0.00093 1.14463 D28 1.15354 0.00004 0.00001 -0.00496 -0.00496 1.14859 D29 -3.05937 0.00010 -0.00021 -0.00405 -0.00426 -3.06362 D30 -0.94889 0.00003 -0.00027 -0.00197 -0.00224 -0.95112 D31 0.79170 -0.00017 -0.00022 0.00003 -0.00019 0.79151 D32 2.89474 -0.00030 -0.00023 -0.00225 -0.00249 2.89225 D33 -1.31987 -0.00034 -0.00031 -0.00037 -0.00068 -1.32055 D34 0.97950 -0.00067 0.00057 -0.01094 -0.01038 0.96912 D35 -1.21996 -0.00030 0.00057 -0.01305 -0.01247 -1.23243 D36 3.03576 -0.00006 0.00060 -0.01020 -0.00960 3.02616 D37 3.05247 0.00001 0.00045 -0.00677 -0.00633 3.04614 D38 0.85301 0.00039 0.00045 -0.00888 -0.00842 0.84459 D39 -1.17446 0.00063 0.00048 -0.00603 -0.00555 -1.18001 D40 -1.10018 -0.00093 0.00069 -0.01418 -0.01349 -1.11367 D41 2.98354 -0.00055 0.00070 -0.01628 -0.01558 2.96796 D42 0.95608 -0.00031 0.00072 -0.01343 -0.01271 0.94337 D43 2.38131 -0.00163 0.00417 -0.16021 -0.15605 2.22526 D44 0.26869 -0.00212 0.00433 -0.16151 -0.15716 0.11153 D45 -1.84691 -0.00114 0.00414 -0.15698 -0.15284 -1.99975 D46 -0.94545 0.00007 -0.00011 0.00325 0.00314 -0.94231 D47 1.12448 0.00003 -0.00029 0.00394 0.00365 1.12814 D48 -3.01063 -0.00012 -0.00008 0.00286 0.00279 -3.00785 D49 1.26349 -0.00044 0.00009 0.00172 0.00181 1.26530 D50 -2.94976 -0.00048 -0.00009 0.00241 0.00232 -2.94744 D51 -0.80170 -0.00062 0.00012 0.00133 0.00146 -0.80024 D52 -3.00925 0.00023 -0.00022 0.00241 0.00219 -3.00706 D53 -0.93931 0.00018 -0.00040 0.00310 0.00270 -0.93662 D54 1.20875 0.00004 -0.00019 0.00202 0.00184 1.21059 D55 1.49465 -0.00016 -0.00275 0.02563 0.02287 1.51753 D56 -0.69612 0.00016 -0.00280 0.02282 0.02003 -0.67610 D57 -2.73048 -0.00082 -0.00260 0.02264 0.02005 -2.71043 D58 0.92856 0.00020 -0.00017 0.00319 0.00303 0.93159 D59 -1.20040 0.00009 -0.00016 0.00363 0.00348 -1.19692 D60 2.99349 0.00033 -0.00024 0.00402 0.00378 2.99728 D61 -1.16818 -0.00029 -0.00005 0.00287 0.00282 -1.16536 D62 2.98604 -0.00041 -0.00004 0.00331 0.00327 2.98931 D63 0.89675 -0.00016 -0.00013 0.00370 0.00357 0.90032 D64 3.03397 -0.00004 0.00006 0.00118 0.00125 3.03522 D65 0.90500 -0.00015 0.00007 0.00163 0.00170 0.90671 D66 -1.18429 0.00009 -0.00001 0.00201 0.00200 -1.18228 D67 0.80802 -0.00101 -0.00223 0.04453 0.04230 0.85031 D68 2.93031 -0.00098 -0.00214 0.04237 0.04023 2.97054 D69 -1.28926 -0.00095 -0.00219 0.04271 0.04052 -1.24873 D70 1.10864 -0.00006 -0.00068 -0.02453 -0.02521 1.08343 D71 -3.04665 0.00023 -0.00095 -0.02268 -0.02363 -3.07028 D72 -1.00118 0.00006 -0.00087 -0.02346 -0.02432 -1.02550 Item Value Threshold Converged? Maximum Force 0.002120 0.002500 YES RMS Force 0.000510 0.001667 YES Maximum Displacement 0.204771 0.010000 NO RMS Displacement 0.023108 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526520 0.000000 3 C 1.525723 2.530982 0.000000 4 C 2.517866 2.970580 1.544607 0.000000 5 C 2.518258 1.531148 2.971703 2.553525 0.000000 6 C 2.947546 2.539741 2.548017 1.547253 1.536606 7 O 2.419689 1.423676 3.775660 4.236256 2.369431 8 O 2.954747 2.422447 3.557879 2.966536 1.431450 9 O 1.426214 2.366996 2.455440 3.799947 3.737482 10 O 3.553743 2.950984 3.015964 2.459386 2.365177 11 O 2.366401 3.743360 1.426508 2.478317 4.269193 12 O 3.058128 3.678878 2.464618 1.419038 3.104690 13 H 1.098497 2.148743 2.127221 2.728169 2.755529 14 H 2.152386 1.098948 2.791102 3.370744 2.155420 15 H 2.153789 2.778470 1.100363 2.160574 3.340622 16 H 3.459702 3.933600 2.161441 1.102972 3.481429 17 H 3.462429 2.157051 3.942722 3.491236 1.098387 18 H 3.901179 3.467921 3.480371 2.155810 2.146323 19 H 2.441897 1.932496 3.909775 4.677395 3.195807 20 H 3.103776 2.461340 4.059148 3.762312 1.936451 21 H 1.941001 3.209474 2.585248 4.013692 4.441810 22 H 4.211464 3.835554 3.355105 2.636409 3.219167 23 H 3.057250 4.347495 1.969021 2.404135 4.579122 24 H 2.929714 3.322442 2.833238 1.942477 2.632882 6 7 8 9 10 6 C 0.000000 7 O 3.749239 0.000000 8 O 2.388848 2.728156 0.000000 9 O 4.258454 2.794138 4.223185 0.000000 10 O 1.423247 4.231573 3.601393 4.586238 0.000000 11 O 3.826621 4.784606 4.565084 2.814355 4.356843 12 O 2.457830 4.653907 2.815710 4.368781 3.697207 13 H 3.289702 2.635382 2.616037 2.073391 4.228089 14 H 2.818361 2.089531 3.362604 2.605769 2.662838 15 H 2.797789 4.106811 4.258453 2.703433 2.704786 16 H 2.154188 5.266132 3.969798 4.600421 2.645327 17 H 2.156883 2.654048 2.086009 4.518419 2.531469 18 H 1.100354 4.503237 2.540758 5.270120 2.095584 19 H 4.434035 0.971896 3.527202 2.296021 4.844102 20 H 3.218178 2.223566 0.973044 4.150771 4.287802 21 H 4.775795 3.664097 4.779451 0.971141 5.177700 22 H 1.955410 5.161560 4.315611 5.234518 0.969626 23 H 3.921527 5.417926 4.714930 3.715629 4.584305 24 H 2.456540 4.071738 1.980833 4.286733 3.840317 11 12 13 14 15 11 O 0.000000 12 O 2.854418 0.000000 13 H 2.583478 2.714724 0.000000 14 H 4.065317 4.378098 3.055041 0.000000 15 H 2.073347 3.380887 3.041714 2.586437 0.000000 16 H 2.786790 2.014673 3.747127 4.134404 2.431096 17 H 5.297310 4.096519 3.771766 2.441022 4.116279 18 H 4.614468 2.593840 4.033485 3.826615 3.810374 19 H 4.719702 5.100372 2.698183 2.410969 4.204123 20 H 5.006167 3.602973 2.686783 3.460558 4.748236 21 H 2.411303 4.432837 2.306926 3.493918 2.936154 22 H 4.534755 3.871472 4.858204 3.538830 2.964966 23 H 0.968561 2.466732 3.056872 4.747200 2.676568 24 H 3.392780 0.976326 2.389823 4.186701 3.787145 16 17 18 19 20 16 H 0.000000 17 H 4.285627 0.000000 18 H 2.518309 2.511931 0.000000 19 H 5.685661 3.572004 5.279330 0.000000 20 H 4.817342 2.375576 3.469874 3.003975 0.000000 21 H 4.712881 5.320072 5.749205 3.141349 4.761331 22 H 2.404102 3.421403 2.335857 5.739724 5.090836 23 H 2.489278 5.627654 4.517665 5.459104 5.271366 24 H 2.790972 3.603268 2.536810 4.595464 2.723533 21 22 23 24 21 H 0.000000 22 H 5.711924 0.000000 23 H 3.313076 4.620296 0.000000 24 H 4.474059 4.209976 3.191907 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712745 0.997468 -0.051102 2 6 0 1.327943 -0.313170 0.432656 3 6 0 -0.729288 1.161111 0.419636 4 6 0 -1.586603 -0.028410 -0.066019 5 6 0 0.492079 -1.510984 -0.026676 6 6 0 -0.979099 -1.374515 0.395427 7 8 0 2.624653 -0.483513 -0.129821 8 8 0 0.514963 -1.594652 -1.455496 9 8 0 1.562657 2.042117 0.418414 10 8 0 -0.994371 -1.500524 1.813003 11 8 0 -1.180762 2.416372 -0.085751 12 8 0 -1.806694 -0.001547 -1.467628 13 1 0 0.697586 0.997000 -1.149494 14 1 0 1.368866 -0.306292 1.530820 15 1 0 -0.749831 1.177168 1.519690 16 1 0 -2.587847 0.058108 0.388483 17 1 0 0.902946 -2.427882 0.417104 18 1 0 -1.545116 -2.183687 -0.090005 19 1 0 3.073409 0.373129 -0.033051 20 1 0 1.451555 -1.520467 -1.708687 21 1 0 1.179123 2.875542 0.099950 22 1 0 -1.918170 -1.483838 2.107099 23 1 0 -2.012419 2.284632 -0.564395 24 1 0 -1.050328 -0.458442 -1.882802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0121785 0.9999746 0.7131759 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.4794563086 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.148688272 A.U. after 12 cycles Convg = 0.3356D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002960584 RMS 0.000725767 Step number 32 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.88D-01 DXMaxT set to 4.08D-01 Eigenvalues --- -2.93627 -0.01677 0.00000 0.00206 0.00557 Eigenvalues --- 0.00641 0.00887 0.01098 0.01332 0.02131 Eigenvalues --- 0.02604 0.03299 0.04356 0.04657 0.04752 Eigenvalues --- 0.04923 0.05227 0.05511 0.05667 0.05950 Eigenvalues --- 0.06227 0.06573 0.07028 0.07073 0.07425 Eigenvalues --- 0.07695 0.08215 0.09404 0.10228 0.11664 Eigenvalues --- 0.13223 0.13639 0.15121 0.16036 0.16274 Eigenvalues --- 0.16578 0.17745 0.17974 0.18763 0.20226 Eigenvalues --- 0.22923 0.24114 0.26166 0.26756 0.29842 Eigenvalues --- 0.31054 0.31844 0.33645 0.34211 0.34324 Eigenvalues --- 0.34371 0.34549 0.35265 0.39071 0.40701 Eigenvalues --- 0.41254 0.41861 0.42372 0.45970 0.49022 Eigenvalues --- 0.50907 0.51209 0.51494 0.51559 0.54279 Eigenvalues --- 0.712921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.936273 Eigenvector: 1 R1 0.22485 R2 0.17400 R3 0.11065 R4 0.03798 R5 -0.16450 R6 -0.15297 R7 0.08486 R8 -0.18429 R9 0.05637 R10 -0.02300 R11 0.30889 R12 0.03104 R13 0.00115 R14 -0.03142 R15 -0.20033 R16 0.02158 R17 -0.11287 R18 0.02874 R19 -0.07905 R20 -0.07089 R21 -0.03115 R22 -0.02592 R23 0.05115 R24 -0.13129 A1 0.02668 A2 -0.13238 A3 0.04431 A4 0.06131 A5 -0.01043 A6 0.01241 A7 0.06700 A8 0.08816 A9 -0.06110 A10 -0.10084 A11 0.04881 A12 -0.04107 A13 -0.03693 A14 0.03749 A15 0.03687 A16 0.06550 A17 -0.05185 A18 -0.04966 A19 -0.08554 A20 -0.03823 A21 -0.04456 A22 0.12222 A23 0.07755 A24 -0.02763 A25 -0.12159 A26 0.09459 A27 -0.01636 A28 -0.01885 A29 0.11825 A30 -0.05702 A31 0.19013 A32 -0.09534 A33 0.00539 A34 -0.03278 A35 -0.08457 A36 0.02010 A37 -0.06391 A38 -0.16780 A39 0.07697 A40 -0.06837 A41 0.09942 A42 0.10377 D1 0.02209 D2 -0.00617 D3 -0.04062 D4 0.02493 D5 -0.00333 D6 -0.03778 D7 -0.00964 D8 -0.03790 D9 -0.07235 D10 -0.01276 D11 -0.09433 D12 -0.07571 D13 0.09604 D14 0.01447 D15 0.03309 D16 0.05041 D17 -0.03116 D18 -0.01254 D19 0.00634 D20 -0.01319 D21 0.02153 D22 0.08456 D23 0.04655 D24 0.02483 D25 0.00191 D26 -0.03609 D27 -0.05782 D28 0.08165 D29 0.04365 D30 0.02192 D31 -0.02595 D32 0.04355 D33 0.01885 D34 -0.06672 D35 -0.13208 D36 -0.04885 D37 -0.00167 D38 -0.06702 D39 0.01621 D40 -0.05834 D41 -0.12370 D42 -0.04047 D43 -0.06901 D44 -0.08788 D45 -0.03040 D46 -0.03465 D47 -0.01268 D48 -0.04505 D49 -0.05770 D50 -0.03573 D51 -0.06810 D52 0.02074 D53 0.04272 D54 0.01034 D55 -0.01234 D56 0.03511 D57 -0.10305 D58 -0.03405 D59 -0.00752 D60 0.02992 D61 -0.06648 D62 -0.03996 D63 -0.00251 D64 -0.05250 D65 -0.02598 D66 0.01146 D67 -0.19856 D68 -0.30227 D69 -0.20277 D70 -0.00161 D71 0.15425 D72 0.04410 Eigenvalue 2 out of range, new value = 0.016771 Eigenvector: 1 R1 0.04421 R2 0.02805 R3 0.03114 R4 0.00183 R5 -0.03697 R6 -0.02910 R7 0.01255 R8 -0.01709 R9 -0.00431 R10 0.01322 R11 0.03556 R12 -0.01060 R13 0.01685 R14 0.01307 R15 0.01409 R16 0.00020 R17 -0.01749 R18 0.01049 R19 -0.00722 R20 0.00425 R21 -0.00571 R22 -0.00410 R23 -0.00834 R24 -0.01101 A1 0.01293 A2 -0.06543 A3 0.01572 A4 0.04346 A5 0.00681 A6 -0.01398 A7 0.01602 A8 -0.01966 A9 -0.00678 A10 -0.01050 A11 0.05021 A12 -0.02837 A13 0.00296 A14 -0.08285 A15 0.00975 A16 0.08835 A17 -0.04884 A18 0.03002 A19 -0.03080 A20 0.05662 A21 -0.05184 A22 -0.02666 A23 0.01972 A24 0.03372 A25 -0.05405 A26 0.00734 A27 0.00381 A28 0.08050 A29 -0.02444 A30 -0.01284 A31 0.03780 A32 -0.00152 A33 -0.00907 A34 0.00250 A35 -0.02147 A36 -0.00826 A37 -0.02304 A38 -0.01967 A39 0.07728 A40 -0.00137 A41 0.15153 A42 -0.02645 D1 -0.00378 D2 -0.01915 D3 -0.07143 D4 0.01385 D5 -0.00152 D6 -0.05380 D7 -0.03012 D8 -0.04549 D9 -0.09777 D10 0.03470 D11 -0.02253 D12 -0.01725 D13 0.07936 D14 0.02214 D15 0.02741 D16 0.06583 D17 0.00860 D18 0.01387 D19 -0.06306 D20 -0.06482 D21 -0.03774 D22 -0.01359 D23 0.05761 D24 0.04875 D25 0.00759 D26 0.07879 D27 0.06993 D28 0.02003 D29 0.09124 D30 0.08238 D31 -0.00435 D32 -0.00236 D33 0.03621 D34 -0.02666 D35 -0.01073 D36 -0.05200 D37 -0.07183 D38 -0.05590 D39 -0.09716 D40 -0.01055 D41 0.00537 D42 -0.03589 D43 0.36844 D44 0.36744 D45 0.34931 D46 -0.04608 D47 -0.01854 D48 -0.03608 D49 -0.01571 D50 0.01183 D51 -0.00570 D52 0.02221 D53 0.04975 D54 0.03222 D55 0.34295 D56 0.36072 D57 0.33103 D58 0.05702 D59 0.03504 D60 0.05440 D61 0.02824 D62 0.00626 D63 0.02563 D64 0.01153 D65 -0.01045 D66 0.00892 D67 0.10231 D68 0.09008 D69 0.10100 D70 0.03834 D71 0.08542 D72 0.05683 Cosine: -0.485 < 0.840 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.84303 -0.84303 Cosine: 0.972 > 0.970 Length: 1.433 GDIIS step was calculated using 2 of the last 32 vectors. Maximum step size ( 0.408) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.03286110 RMS(Int)= 0.00332452 Iteration 2 RMS(Cart)= 0.00314317 RMS(Int)= 0.00004316 Iteration 3 RMS(Cart)= 0.00003381 RMS(Int)= 0.00002351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88471 -0.00054 0.00016 -0.00238 -0.00221 2.88249 R2 2.88320 0.00105 0.00034 0.00052 0.00085 2.88405 R3 2.69515 -0.00107 0.00013 -0.00208 -0.00195 2.69321 R4 2.07586 0.00038 -0.00003 0.00088 0.00085 2.07671 R5 2.89345 0.00052 -0.00019 0.00125 0.00109 2.89454 R6 2.69036 0.00189 -0.00048 -0.00004 -0.00052 2.68984 R7 2.07671 -0.00001 0.00011 -0.00020 -0.00009 2.07662 R8 2.91888 -0.00150 -0.00025 -0.00333 -0.00361 2.91528 R9 2.69571 -0.00035 0.00002 -0.00082 -0.00080 2.69491 R10 2.07939 -0.00111 -0.00014 -0.00235 -0.00250 2.07689 R11 2.92388 -0.00007 0.00008 -0.00233 -0.00226 2.92163 R12 2.68159 0.00025 0.00041 0.00135 0.00176 2.68335 R13 2.08431 -0.00080 0.00005 -0.00106 -0.00101 2.08331 R14 2.90377 -0.00090 0.00006 0.00039 0.00046 2.90422 R15 2.70505 0.00015 0.00013 -0.00394 -0.00382 2.70123 R16 2.07565 -0.00002 0.00001 0.00026 0.00027 2.07592 R17 2.68955 0.00026 -0.00039 0.00059 0.00020 2.68975 R18 2.07937 -0.00015 0.00014 0.00045 0.00059 2.07996 R19 1.83662 0.00051 -0.00006 0.00057 0.00051 1.83713 R20 1.83879 0.00067 -0.00010 -0.00113 -0.00123 1.83756 R21 1.83519 0.00031 -0.00003 0.00048 0.00044 1.83563 R22 1.83233 0.00003 0.00002 0.00038 0.00040 1.83273 R23 1.83031 0.00079 -0.00002 0.00219 0.00217 1.83248 R24 1.84499 0.00061 -0.00001 0.00002 0.00001 1.84500 A1 1.95542 0.00022 0.00085 0.00674 0.00755 1.96297 A2 1.85917 0.00060 -0.00035 0.00122 0.00090 1.86006 A3 1.89871 -0.00047 -0.00021 -0.00343 -0.00365 1.89506 A4 1.96395 -0.00064 0.00025 -0.00529 -0.00504 1.95891 A5 1.87078 0.00028 -0.00046 0.00063 0.00017 1.87096 A6 1.91528 0.00000 -0.00008 0.00003 -0.00006 1.91522 A7 1.93541 -0.00057 -0.00044 -0.00006 -0.00051 1.93490 A8 1.92260 0.00040 -0.00011 -0.00022 -0.00032 1.92228 A9 1.90319 0.00043 0.00010 0.00127 0.00138 1.90457 A10 1.85990 0.00024 0.00014 0.00313 0.00327 1.86318 A11 1.90181 0.00009 0.00023 -0.00307 -0.00284 1.89897 A12 1.94082 -0.00062 0.00007 -0.00110 -0.00102 1.93980 A13 1.92302 0.00021 -0.00018 0.00370 0.00344 1.92646 A14 1.85897 0.00120 0.00094 0.01164 0.01265 1.87162 A15 1.90462 0.00025 0.00064 0.00287 0.00354 1.90816 A16 1.97209 -0.00094 -0.00028 -0.01142 -0.01170 1.96039 A17 1.89147 -0.00019 0.00002 0.00460 0.00456 1.89603 A18 1.91286 -0.00050 -0.00111 -0.01112 -0.01229 1.90057 A19 1.93724 0.00015 0.00075 0.00533 0.00603 1.94327 A20 1.96283 -0.00102 -0.00091 -0.01919 -0.02009 1.94273 A21 1.89007 -0.00028 -0.00009 0.00379 0.00372 1.89378 A22 1.95189 0.00033 0.00043 0.00987 0.01034 1.96224 A23 1.87735 0.00055 -0.00017 -0.00307 -0.00325 1.87410 A24 1.83872 0.00033 -0.00004 0.00366 0.00359 1.84231 A25 1.95064 0.00029 -0.00063 -0.00061 -0.00127 1.94938 A26 1.91393 0.00087 0.00015 0.00195 0.00211 1.91604 A27 1.90459 -0.00043 0.00012 -0.00057 -0.00044 1.90414 A28 1.86993 -0.00096 0.00036 -0.00318 -0.00282 1.86711 A29 1.89788 0.00029 -0.00022 0.00012 -0.00010 1.89779 A30 1.92678 -0.00007 0.00022 0.00231 0.00253 1.92931 A31 1.95116 0.00019 0.00041 0.00384 0.00421 1.95537 A32 1.94965 0.00002 -0.00029 -0.00550 -0.00578 1.94387 A33 1.88203 0.00003 0.00001 0.00123 0.00124 1.88327 A34 1.85044 -0.00020 0.00003 0.00263 0.00267 1.85311 A35 1.88178 0.00009 -0.00014 0.00053 0.00041 1.88219 A36 1.94849 -0.00012 -0.00001 -0.00254 -0.00256 1.94593 A37 1.85017 -0.00080 -0.00024 0.00053 0.00030 1.85047 A38 1.84487 -0.00161 0.00074 0.00462 0.00536 1.85023 A39 1.86011 -0.00154 0.00049 -0.00495 -0.00446 1.85564 A40 1.88683 -0.00031 0.00025 0.00035 0.00060 1.88743 A41 1.90408 -0.00296 -0.00000 -0.02133 -0.02133 1.88275 A42 1.86607 -0.00058 0.00014 0.00285 0.00299 1.86906 D1 0.99258 -0.00037 0.00067 -0.00596 -0.00531 0.98727 D2 3.04721 -0.00017 0.00050 -0.00227 -0.00179 3.04542 D3 -1.10156 -0.00040 0.00059 -0.00295 -0.00237 -1.10392 D4 -3.13604 -0.00063 0.00127 -0.00753 -0.00626 3.14088 D5 -1.08141 -0.00043 0.00110 -0.00384 -0.00274 -1.08415 D6 1.05301 -0.00066 0.00119 -0.00451 -0.00332 1.04969 D7 -1.07255 -0.00054 0.00087 -0.00861 -0.00774 -1.08029 D8 0.98207 -0.00034 0.00070 -0.00492 -0.00421 0.97786 D9 3.11649 -0.00058 0.00079 -0.00559 -0.00479 3.11170 D10 -1.00377 0.00020 0.00133 0.01419 0.01555 -0.98821 D11 3.13461 0.00046 0.00118 0.01859 0.01977 -3.12880 D12 1.07101 0.00026 0.00164 0.02378 0.02541 1.09642 D13 -3.09820 -0.00027 0.00101 0.01155 0.01259 -3.08560 D14 1.04018 -0.00001 0.00086 0.01595 0.01681 1.05699 D15 -1.02342 -0.00022 0.00132 0.02114 0.02245 -1.00097 D16 1.07787 -0.00007 0.00127 0.01430 0.01559 1.09346 D17 -1.06694 0.00019 0.00111 0.01870 0.01981 -1.04713 D18 -3.13054 -0.00002 0.00157 0.02390 0.02545 -3.10509 D19 3.12736 0.00018 -0.00379 -0.01497 -0.01874 3.10862 D20 -1.00657 0.00046 -0.00282 -0.00901 -0.01185 -1.01842 D21 1.07481 0.00041 -0.00329 -0.01161 -0.01490 1.05991 D22 -0.94637 -0.00010 -0.00109 0.00184 0.00075 -0.94563 D23 1.12460 -0.00055 -0.00094 -0.00124 -0.00218 1.12242 D24 -3.04608 -0.00036 -0.00050 0.00246 0.00197 -3.04412 D25 -3.03885 -0.00041 -0.00080 0.00022 -0.00058 -3.03943 D26 -0.96787 -0.00086 -0.00065 -0.00285 -0.00350 -0.97138 D27 1.14463 -0.00067 -0.00020 0.00084 0.00064 1.14527 D28 1.14859 0.00014 -0.00109 0.00141 0.00032 1.14891 D29 -3.06362 -0.00031 -0.00094 -0.00167 -0.00261 -3.06623 D30 -0.95112 -0.00012 -0.00049 0.00203 0.00154 -0.94959 D31 0.79151 -0.00003 -0.00004 0.00528 0.00524 0.79675 D32 2.89225 -0.00035 -0.00055 0.00696 0.00641 2.89866 D33 -1.32055 -0.00043 -0.00015 0.00455 0.00440 -1.31615 D34 0.96912 -0.00068 -0.00228 -0.01766 -0.01994 0.94919 D35 -1.23243 -0.00045 -0.00274 -0.02011 -0.02282 -1.25525 D36 3.02616 -0.00009 -0.00211 -0.01601 -0.01811 3.00805 D37 3.04614 0.00038 -0.00139 -0.00782 -0.00924 3.03690 D38 0.84459 0.00062 -0.00185 -0.01027 -0.01212 0.83246 D39 -1.18001 0.00097 -0.00122 -0.00618 -0.00741 -1.18742 D40 -1.11367 -0.00100 -0.00297 -0.02612 -0.02911 -1.14277 D41 2.96796 -0.00076 -0.00343 -0.02857 -0.03199 2.93597 D42 0.94337 -0.00041 -0.00280 -0.02448 -0.02728 0.91609 D43 2.22526 -0.00229 -0.03434 -0.17260 -0.20697 2.01830 D44 0.11153 -0.00281 -0.03458 -0.17817 -0.21263 -0.10110 D45 -1.99975 -0.00158 -0.03363 -0.16851 -0.20224 -2.20199 D46 -0.94231 0.00027 0.00069 0.00951 0.01023 -0.93208 D47 1.12814 0.00016 0.00080 0.01173 0.01253 1.14067 D48 -3.00785 0.00004 0.00061 0.00586 0.00648 -3.00137 D49 1.26530 -0.00071 0.00040 -0.00414 -0.00372 1.26158 D50 -2.94744 -0.00082 0.00051 -0.00192 -0.00142 -2.94885 D51 -0.80024 -0.00095 0.00032 -0.00780 -0.00747 -0.80771 D52 -3.00706 0.00019 0.00048 0.00377 0.00428 -3.00278 D53 -0.93662 0.00008 0.00059 0.00599 0.00658 -0.93003 D54 1.21059 -0.00004 0.00040 0.00011 0.00053 1.21111 D55 1.51753 -0.00055 0.00503 0.06156 0.06653 1.58406 D56 -0.67610 -0.00021 0.00441 0.06172 0.06620 -0.60990 D57 -2.71043 -0.00123 0.00441 0.05823 0.06263 -2.64780 D58 0.93159 0.00007 0.00067 -0.00252 -0.00185 0.92974 D59 -1.19692 0.00006 0.00077 0.00026 0.00103 -1.19589 D60 2.99728 0.00027 0.00083 0.00155 0.00239 2.99966 D61 -1.16536 -0.00055 0.00062 -0.00252 -0.00190 -1.16726 D62 2.98931 -0.00056 0.00072 0.00026 0.00098 2.99029 D63 0.90032 -0.00035 0.00079 0.00155 0.00234 0.90266 D64 3.03522 -0.00009 0.00027 -0.00354 -0.00327 3.03195 D65 0.90671 -0.00010 0.00037 -0.00076 -0.00038 0.90632 D66 -1.18228 0.00011 0.00044 0.00053 0.00097 -1.18131 D67 0.85031 -0.00149 0.00931 0.05906 0.06838 0.91869 D68 2.97054 -0.00122 0.00885 0.05752 0.06636 3.03690 D69 -1.24873 -0.00147 0.00892 0.05706 0.06597 -1.18276 D70 1.08343 0.00008 -0.00555 0.01308 0.00756 1.09099 D71 -3.07028 0.00020 -0.00520 0.01626 0.01104 -3.05924 D72 -1.02550 0.00011 -0.00535 0.01712 0.01177 -1.01373 Item Value Threshold Converged? Maximum Force 0.002961 0.002500 NO RMS Force 0.000726 0.001667 YES Maximum Displacement 0.264060 0.010000 NO RMS Displacement 0.033582 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525348 0.000000 3 C 1.526172 2.536805 0.000000 4 C 2.519684 2.972936 1.542698 0.000000 5 C 2.517324 1.531722 2.976172 2.556371 0.000000 6 C 2.945098 2.539326 2.550724 1.546059 1.536849 7 O 2.418219 1.423400 3.778910 4.240692 2.372569 8 O 2.953895 2.423101 3.555201 2.967613 1.429430 9 O 1.425184 2.366021 2.450843 3.796736 3.736581 10 O 3.551520 2.952441 3.021660 2.453644 2.367824 11 O 2.377541 3.753796 1.426086 2.466743 4.269179 12 O 3.054695 3.683729 2.447129 1.419970 3.116597 13 H 1.098947 2.145352 2.128071 2.739058 2.755005 14 H 2.152337 1.098902 2.800559 3.369807 2.153791 15 H 2.155799 2.800416 1.099041 2.161324 3.365537 16 H 3.461272 3.932897 2.162155 1.102439 3.480961 17 H 3.461285 2.157335 3.948257 3.492791 1.098531 18 H 3.900317 3.468491 3.481988 2.155924 2.147073 19 H 2.442926 1.932648 3.913099 4.682522 3.199312 20 H 3.155756 2.495328 4.100767 3.791292 1.937928 21 H 1.937207 3.206484 2.580997 4.010898 4.437664 22 H 4.214843 3.840107 3.367117 2.633617 3.221309 23 H 2.979143 4.277714 1.955228 2.366871 4.494739 24 H 2.967828 3.354085 2.848463 1.945336 2.647693 6 7 8 9 10 6 C 0.000000 7 O 3.750952 0.000000 8 O 2.384976 2.735448 0.000000 9 O 4.253131 2.794672 4.225193 0.000000 10 O 1.423352 4.234553 3.599842 4.579321 0.000000 11 O 3.820899 4.793442 4.553957 2.831911 4.358697 12 O 2.466124 4.662998 2.828657 4.360370 3.699860 13 H 3.291881 2.628883 2.615863 2.072799 4.229893 14 H 2.815423 2.088540 3.361141 2.604716 2.661519 15 H 2.819184 4.123970 4.271975 2.690940 2.732867 16 H 2.150305 5.267566 3.969421 4.595547 2.632149 17 H 2.157130 2.657785 2.086145 4.517403 2.534523 18 H 1.100666 4.507101 2.538277 5.266763 2.094137 19 H 4.435373 0.972166 3.537201 2.298718 4.844493 20 H 3.220835 2.262530 0.972394 4.210251 4.290874 21 H 4.770814 3.657573 4.772801 0.971376 5.175247 22 H 1.956056 5.166370 4.312399 5.233333 0.969839 23 H 3.879096 5.318273 4.574684 3.666808 4.598144 24 H 2.449855 4.111742 1.995531 4.326925 3.835318 11 12 13 14 15 11 O 0.000000 12 O 2.811257 0.000000 13 H 2.587804 2.720603 0.000000 14 H 4.083510 4.379777 3.053293 0.000000 15 H 2.063176 3.367434 3.042928 2.615507 0.000000 16 H 2.779767 2.017761 3.759736 4.128981 2.426141 17 H 5.299301 4.110114 3.770465 2.438111 4.145328 18 H 4.603630 2.608787 4.037999 3.823716 3.829099 19 H 4.734073 5.108739 2.695497 2.408587 4.214871 20 H 5.049298 3.642262 2.742776 3.484847 4.800691 21 H 2.431145 4.415945 2.297323 3.496673 2.921970 22 H 4.541687 3.873949 4.865461 3.541857 2.996520 23 H 0.969708 2.316654 2.921891 4.723554 2.718517 24 H 3.392366 0.976331 2.441058 4.211657 3.805115 16 17 18 19 20 16 H 0.000000 17 H 4.282528 0.000000 18 H 2.515675 2.512259 0.000000 19 H 5.687643 3.574789 5.283311 0.000000 20 H 4.840499 2.354455 3.458469 3.056366 0.000000 21 H 4.712675 5.316707 5.744716 3.136948 4.813822 22 H 2.393216 3.421686 2.330485 5.743281 5.092540 23 H 2.534087 5.554561 4.462656 5.368307 5.168350 24 H 2.784691 3.612836 2.514771 4.643313 2.772099 21 22 23 24 21 H 0.000000 22 H 5.716929 0.000000 23 H 3.269957 4.670424 0.000000 24 H 4.506319 4.197608 3.047742 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652733 1.038489 -0.043809 2 6 0 1.351141 -0.234117 0.424580 3 6 0 -0.797113 1.115097 0.426593 4 6 0 -1.582023 -0.125408 -0.047730 5 6 0 0.587198 -1.477978 -0.039504 6 6 0 -0.886688 -1.433841 0.393645 7 8 0 2.653265 -0.316327 -0.144438 8 8 0 0.600740 -1.549381 -1.467085 9 8 0 1.433499 2.130447 0.434923 10 8 0 -0.887806 -1.569480 1.810519 11 8 0 -1.343363 2.329496 -0.083866 12 8 0 -1.817920 -0.082756 -1.447318 13 1 0 0.638652 1.046006 -1.142640 14 1 0 1.397529 -0.236075 1.522500 15 1 0 -0.821989 1.147620 1.524870 16 1 0 -2.579746 -0.108465 0.420922 17 1 0 1.056230 -2.371003 0.395566 18 1 0 -1.406284 -2.273696 -0.092286 19 1 0 3.049314 0.564953 -0.036746 20 1 0 1.534180 -1.478970 -1.730298 21 1 0 1.002555 2.937707 0.109054 22 1 0 -1.809392 -1.620745 2.108240 23 1 0 -2.051430 2.099343 -0.705160 24 1 0 -1.068428 -0.536109 -1.878543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0148669 0.9975730 0.7131209 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.5476137243 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.150009980 A.U. after 12 cycles Convg = 0.3769D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003329612 RMS 0.000851983 Step number 33 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.63D-01 RLast= 4.08D-01 DXMaxT set to 5.77D-01 Eigenvalues --- -2.93949 -0.04514 0.00000 0.00228 0.00553 Eigenvalues --- 0.00647 0.00893 0.01090 0.01348 0.02096 Eigenvalues --- 0.02576 0.03316 0.04226 0.04458 0.04726 Eigenvalues --- 0.04910 0.05209 0.05415 0.05677 0.05869 Eigenvalues --- 0.06179 0.06604 0.07003 0.07071 0.07428 Eigenvalues --- 0.07718 0.08226 0.09276 0.10184 0.11630 Eigenvalues --- 0.12916 0.13287 0.15243 0.15977 0.16211 Eigenvalues --- 0.16599 0.17744 0.17904 0.18518 0.20257 Eigenvalues --- 0.22925 0.24121 0.25971 0.26764 0.29727 Eigenvalues --- 0.31054 0.31805 0.33681 0.34217 0.34306 Eigenvalues --- 0.34368 0.34546 0.35208 0.38049 0.40734 Eigenvalues --- 0.41263 0.41789 0.42115 0.45515 0.49057 Eigenvalues --- 0.50848 0.51151 0.51494 0.51558 0.53615 Eigenvalues --- 0.699891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.939489 Eigenvector: 1 R1 0.22489 R2 0.17466 R3 0.11192 R4 0.03773 R5 -0.16471 R6 -0.15274 R7 0.08510 R8 -0.18326 R9 0.05707 R10 -0.02291 R11 0.30844 R12 0.03291 R13 0.00098 R14 -0.03265 R15 -0.19835 R16 0.02143 R17 -0.11315 R18 0.02867 R19 -0.07944 R20 -0.07092 R21 -0.03124 R22 -0.02620 R23 0.05177 R24 -0.13132 A1 0.02685 A2 -0.13215 A3 0.04362 A4 0.06173 A5 -0.01070 A6 0.01242 A7 0.06669 A8 0.08853 A9 -0.06092 A10 -0.10162 A11 0.04929 A12 -0.04127 A13 -0.03776 A14 0.03694 A15 0.03796 A16 0.06567 A17 -0.05180 A18 -0.04991 A19 -0.08500 A20 -0.03772 A21 -0.04480 A22 0.12103 A23 0.07741 A24 -0.02864 A25 -0.12119 A26 0.09516 A27 -0.01677 A28 -0.01971 A29 0.11824 A30 -0.05677 A31 0.19026 A32 -0.09546 A33 0.00510 A34 -0.03277 A35 -0.08491 A36 0.02031 A37 -0.06441 A38 -0.16722 A39 0.07758 A40 -0.06848 A41 0.09973 A42 0.10377 D1 0.02244 D2 -0.00655 D3 -0.04082 D4 0.02521 D5 -0.00378 D6 -0.03805 D7 -0.00905 D8 -0.03804 D9 -0.07230 D10 -0.01205 D11 -0.09337 D12 -0.07519 D13 0.09588 D14 0.01456 D15 0.03274 D16 0.05047 D17 -0.03085 D18 -0.01267 D19 0.00613 D20 -0.01243 D21 0.02180 D22 0.08451 D23 0.04586 D24 0.02467 D25 0.00179 D26 -0.03685 D27 -0.05804 D28 0.08164 D29 0.04300 D30 0.02181 D31 -0.02585 D32 0.04333 D33 0.01864 D34 -0.06588 D35 -0.13121 D36 -0.04881 D37 -0.00150 D38 -0.06683 D39 0.01557 D40 -0.05742 D41 -0.12275 D42 -0.04035 D43 -0.07018 D44 -0.08835 D45 -0.03144 D46 -0.03405 D47 -0.01301 D48 -0.04486 D49 -0.05726 D50 -0.03622 D51 -0.06807 D52 0.02116 D53 0.04220 D54 0.01035 D55 -0.01422 D56 0.03471 D57 -0.10387 D58 -0.03355 D59 -0.00723 D60 0.03039 D61 -0.06673 D62 -0.04041 D63 -0.00279 D64 -0.05233 D65 -0.02601 D66 0.01161 D67 -0.19924 D68 -0.30285 D69 -0.20366 D70 -0.00154 D71 0.15411 D72 0.04375 Eigenvalue 2 out of range, new value = 0.045143 Eigenvector: 1 R1 0.03229 R2 0.00396 R3 -0.00806 R4 0.01272 R5 -0.01010 R6 -0.02965 R7 0.00655 R8 -0.06804 R9 -0.01690 R10 0.01339 R11 0.03226 R12 -0.06342 R13 0.02670 R14 0.04218 R15 -0.06264 R16 0.00687 R17 -0.00131 R18 0.01375 R19 0.00044 R20 -0.00484 R21 -0.00312 R22 0.00158 R23 -0.02173 R24 -0.02612 A1 0.00693 A2 -0.06653 A3 0.02752 A4 0.01424 A5 0.03205 A6 -0.01394 A7 0.02052 A8 -0.02697 A9 -0.00660 A10 0.03852 A11 -0.01288 A12 -0.01152 A13 0.01900 A14 -0.02293 A15 0.00460 A16 0.06814 A17 -0.04888 A18 -0.02058 A19 -0.02791 A20 -0.01587 A21 -0.03494 A22 0.04689 A23 0.00572 A24 0.02682 A25 -0.06228 A26 -0.01602 A27 0.00684 A28 0.08401 A29 -0.00738 A30 -0.00446 A31 0.05254 A32 -0.02800 A33 -0.02395 A34 0.03613 A35 -0.00924 A36 -0.02602 A37 0.04725 A38 -0.05228 A39 0.01814 A40 -0.00848 A41 0.08923 A42 -0.00023 D1 0.00138 D2 0.04475 D3 0.00883 D4 -0.02245 D5 0.02092 D6 -0.01500 D7 -0.06055 D8 -0.01717 D9 -0.05310 D10 0.00737 D11 -0.07310 D12 -0.03825 D13 0.07846 D14 -0.00200 D15 0.03284 D16 0.06606 D17 -0.01440 D18 0.02044 D19 -0.07826 D20 -0.10642 D21 -0.06643 D22 0.01891 D23 0.07415 D24 0.06298 D25 0.01630 D26 0.07154 D27 0.06037 D28 0.01515 D29 0.07039 D30 0.05922 D31 0.01564 D32 0.04835 D33 0.04970 D34 -0.01938 D35 -0.04760 D36 -0.05042 D37 0.00957 D38 -0.01864 D39 -0.02146 D40 -0.00606 D41 -0.03427 D42 -0.03709 D43 0.31112 D44 0.26100 D45 0.29283 D46 -0.01601 D47 0.04603 D48 -0.02031 D49 -0.02272 D50 0.03932 D51 -0.02701 D52 0.03885 D53 0.10089 D54 0.03455 D55 0.39836 D56 0.41162 D57 0.36421 D58 0.00539 D59 -0.01496 D60 0.00095 D61 0.00784 D62 -0.01251 D63 0.00340 D64 -0.03003 D65 -0.05038 D66 -0.03447 D67 0.15964 D68 0.12611 D69 0.16431 D70 0.04821 D71 0.11938 D72 0.11594 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.81970 -0.81970 Cosine: 0.986 > 0.970 Length: 1.229 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.577) exceeded in Quadratic search. -- Step size scaled by 0.219 Iteration 1 RMS(Cart)= 0.03684595 RMS(Int)= 0.01386294 Iteration 2 RMS(Cart)= 0.01333288 RMS(Int)= 0.00065509 Iteration 3 RMS(Cart)= 0.00062724 RMS(Int)= 0.00003885 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003885 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88249 -0.00027 -0.00040 -0.00188 -0.00225 2.88024 R2 2.88405 0.00139 0.00015 0.00290 0.00304 2.88709 R3 2.69321 -0.00010 -0.00035 -0.00020 -0.00055 2.69266 R4 2.07671 0.00022 0.00015 0.00087 0.00102 2.07773 R5 2.89454 0.00023 0.00019 -0.00051 -0.00027 2.89426 R6 2.68984 0.00181 -0.00009 -0.00151 -0.00161 2.68823 R7 2.07662 0.00021 -0.00002 0.00058 0.00056 2.07719 R8 2.91528 -0.00094 -0.00065 -0.00326 -0.00395 2.91133 R9 2.69491 0.00019 -0.00014 0.00009 -0.00005 2.69486 R10 2.07689 -0.00099 -0.00045 -0.00248 -0.00293 2.07395 R11 2.92163 -0.00021 -0.00041 -0.00283 -0.00325 2.91837 R12 2.68335 0.00150 0.00032 0.00364 0.00396 2.68731 R13 2.08331 -0.00085 -0.00018 -0.00124 -0.00142 2.08189 R14 2.90422 -0.00151 0.00008 0.00107 0.00117 2.90539 R15 2.70123 0.00123 -0.00069 -0.00270 -0.00339 2.69784 R16 2.07592 -0.00009 0.00005 0.00015 0.00020 2.07612 R17 2.68975 -0.00001 0.00004 0.00020 0.00023 2.68998 R18 2.07996 -0.00016 0.00011 0.00063 0.00074 2.08069 R19 1.83713 0.00015 0.00009 0.00016 0.00025 1.83738 R20 1.83756 0.00051 -0.00022 -0.00134 -0.00156 1.83599 R21 1.83563 0.00021 0.00008 0.00038 0.00046 1.83609 R22 1.83273 -0.00018 0.00007 0.00002 0.00009 1.83282 R23 1.83248 0.00118 0.00039 0.00356 0.00395 1.83643 R24 1.84500 0.00040 0.00000 -0.00030 -0.00030 1.84470 A1 1.96297 0.00014 0.00136 0.00499 0.00628 1.96925 A2 1.86006 0.00074 0.00016 0.00202 0.00222 1.86229 A3 1.89506 -0.00056 -0.00066 -0.00429 -0.00494 1.89012 A4 1.95891 -0.00053 -0.00090 -0.00594 -0.00682 1.95209 A5 1.87096 0.00015 0.00003 0.00268 0.00272 1.87368 A6 1.91522 0.00004 -0.00001 0.00041 0.00039 1.91561 A7 1.93490 -0.00057 -0.00009 -0.00052 -0.00064 1.93427 A8 1.92228 0.00070 -0.00006 0.00165 0.00160 1.92388 A9 1.90457 0.00038 0.00025 0.00189 0.00214 1.90671 A10 1.86318 -0.00018 0.00059 0.00212 0.00273 1.86590 A11 1.89897 0.00026 -0.00051 -0.00350 -0.00401 1.89496 A12 1.93980 -0.00062 -0.00018 -0.00176 -0.00195 1.93785 A13 1.92646 -0.00010 0.00062 0.00456 0.00506 1.93153 A14 1.87162 0.00115 0.00227 0.01405 0.01645 1.88806 A15 1.90816 0.00034 0.00063 0.00212 0.00278 1.91094 A16 1.96039 -0.00090 -0.00210 -0.01348 -0.01561 1.94478 A17 1.89603 -0.00004 0.00082 0.00496 0.00567 1.90170 A18 1.90057 -0.00042 -0.00221 -0.01217 -0.01446 1.88610 A19 1.94327 0.00020 0.00108 0.00604 0.00702 1.95029 A20 1.94273 -0.00060 -0.00361 -0.02297 -0.02652 1.91622 A21 1.89378 -0.00035 0.00067 0.00342 0.00413 1.89791 A22 1.96224 -0.00018 0.00186 0.00968 0.01158 1.97382 A23 1.87410 0.00060 -0.00058 -0.00210 -0.00271 1.87139 A24 1.84231 0.00038 0.00064 0.00661 0.00719 1.84950 A25 1.94938 0.00053 -0.00023 -0.00076 -0.00102 1.94836 A26 1.91604 0.00133 0.00038 0.00456 0.00494 1.92098 A27 1.90414 -0.00067 -0.00008 -0.00304 -0.00311 1.90103 A28 1.86711 -0.00161 -0.00051 -0.00343 -0.00392 1.86319 A29 1.89779 0.00036 -0.00002 -0.00075 -0.00076 1.89703 A30 1.92931 0.00005 0.00045 0.00348 0.00393 1.93324 A31 1.95537 0.00020 0.00076 0.00578 0.00646 1.96183 A32 1.94387 0.00005 -0.00104 -0.00720 -0.00824 1.93563 A33 1.88327 0.00013 0.00022 0.00076 0.00098 1.88424 A34 1.85311 -0.00035 0.00048 0.00438 0.00489 1.85800 A35 1.88219 -0.00005 0.00007 -0.00108 -0.00098 1.88121 A36 1.94593 0.00003 -0.00046 -0.00243 -0.00292 1.94301 A37 1.85047 -0.00103 0.00005 -0.00216 -0.00211 1.84836 A38 1.85023 -0.00125 0.00096 0.00620 0.00716 1.85739 A39 1.85564 -0.00108 -0.00080 -0.00209 -0.00289 1.85275 A40 1.88743 -0.00043 0.00011 -0.00018 -0.00007 1.88736 A41 1.88275 -0.00262 -0.00383 -0.02281 -0.02664 1.85610 A42 1.86906 -0.00038 0.00054 0.00109 0.00163 1.87069 D1 0.98727 -0.00038 -0.00095 -0.00220 -0.00319 0.98408 D2 3.04542 -0.00052 -0.00032 0.00114 0.00079 3.04621 D3 -1.10392 -0.00059 -0.00043 0.00125 0.00080 -1.10313 D4 3.14088 -0.00044 -0.00112 -0.00510 -0.00623 3.13465 D5 -1.08415 -0.00058 -0.00049 -0.00177 -0.00226 -1.08640 D6 1.04969 -0.00065 -0.00060 -0.00166 -0.00225 1.04744 D7 -1.08029 -0.00029 -0.00139 -0.00575 -0.00713 -1.08743 D8 0.97786 -0.00042 -0.00076 -0.00241 -0.00316 0.97470 D9 3.11170 -0.00049 -0.00086 -0.00230 -0.00315 3.10855 D10 -0.98821 0.00026 0.00279 0.01379 0.01664 -0.97157 D11 -3.12880 0.00069 0.00355 0.01858 0.02212 -3.10668 D12 1.09642 0.00037 0.00456 0.02401 0.02855 1.12496 D13 -3.08560 -0.00042 0.00226 0.01188 0.01420 -3.07141 D14 1.05699 0.00001 0.00302 0.01666 0.01968 1.07667 D15 -1.00097 -0.00031 0.00403 0.02210 0.02610 -0.97487 D16 1.09346 -0.00025 0.00280 0.01318 0.01602 1.10948 D17 -1.04713 0.00018 0.00356 0.01796 0.02150 -1.02563 D18 -3.10509 -0.00014 0.00457 0.02339 0.02793 -3.07716 D19 3.10862 0.00033 -0.00337 -0.02114 -0.02448 3.08414 D20 -1.01842 0.00069 -0.00213 -0.01726 -0.01941 -1.03783 D21 1.05991 0.00056 -0.00267 -0.01741 -0.02008 1.03983 D22 -0.94563 -0.00013 0.00013 -0.00077 -0.00063 -0.94626 D23 1.12242 -0.00094 -0.00039 -0.00256 -0.00295 1.11947 D24 -3.04412 -0.00046 0.00035 0.00265 0.00301 -3.04111 D25 -3.03943 -0.00054 -0.00010 -0.00378 -0.00388 -3.04331 D26 -0.97138 -0.00135 -0.00063 -0.00557 -0.00620 -0.97758 D27 1.14527 -0.00088 0.00011 -0.00036 -0.00025 1.14502 D28 1.14891 0.00015 0.00006 -0.00099 -0.00093 1.14797 D29 -3.06623 -0.00066 -0.00047 -0.00278 -0.00325 -3.06948 D30 -0.94959 -0.00018 0.00028 0.00243 0.00271 -0.94688 D31 0.79675 0.00001 0.00094 0.01358 0.01452 0.81127 D32 2.89866 -0.00039 0.00115 0.01516 0.01631 2.91497 D33 -1.31615 -0.00053 0.00079 0.01125 0.01204 -1.30411 D34 0.94919 -0.00061 -0.00358 -0.02179 -0.02537 0.92382 D35 -1.25525 -0.00006 -0.00410 -0.02153 -0.02559 -1.28084 D36 3.00805 0.00002 -0.00325 -0.01870 -0.02194 2.98611 D37 3.03690 0.00018 -0.00166 -0.00978 -0.01148 3.02543 D38 0.83246 0.00073 -0.00218 -0.00951 -0.01170 0.82077 D39 -1.18742 0.00082 -0.00133 -0.00669 -0.00805 -1.19547 D40 -1.14277 -0.00094 -0.00523 -0.03022 -0.03546 -1.17824 D41 2.93597 -0.00040 -0.00574 -0.02995 -0.03568 2.90029 D42 0.91609 -0.00031 -0.00490 -0.02713 -0.03204 0.88406 D43 2.01830 -0.00323 -0.03716 -0.24886 -0.28606 1.73224 D44 -0.10110 -0.00333 -0.03818 -0.25567 -0.29364 -0.39474 D45 -2.20199 -0.00242 -0.03631 -0.24507 -0.28154 -2.48353 D46 -0.93208 0.00015 0.00184 0.01518 0.01706 -0.91502 D47 1.14067 -0.00013 0.00225 0.01973 0.02198 1.16265 D48 -3.00137 0.00002 0.00116 0.01263 0.01381 -2.98756 D49 1.26158 -0.00063 -0.00067 -0.00313 -0.00378 1.25781 D50 -2.94885 -0.00091 -0.00025 0.00142 0.00114 -2.94771 D51 -0.80771 -0.00076 -0.00134 -0.00568 -0.00702 -0.81473 D52 -3.00278 0.00009 0.00077 0.00888 0.00969 -2.99310 D53 -0.93003 -0.00019 0.00118 0.01343 0.01461 -0.91543 D54 1.21111 -0.00004 0.00009 0.00633 0.00644 1.21756 D55 1.58406 -0.00145 0.01195 0.09183 0.10370 1.68776 D56 -0.60990 -0.00110 0.01189 0.09438 0.10639 -0.50351 D57 -2.64780 -0.00195 0.01124 0.08789 0.09910 -2.54870 D58 0.92974 0.00016 -0.00033 -0.00455 -0.00488 0.92485 D59 -1.19589 0.00022 0.00018 -0.00198 -0.00180 -1.19769 D60 2.99966 0.00040 0.00043 -0.00092 -0.00050 2.99917 D61 -1.16726 -0.00075 -0.00034 -0.00750 -0.00784 -1.17510 D62 2.99029 -0.00070 0.00018 -0.00494 -0.00476 2.98553 D63 0.90266 -0.00052 0.00042 -0.00387 -0.00345 0.89921 D64 3.03195 -0.00011 -0.00059 -0.00930 -0.00989 3.02206 D65 0.90632 -0.00005 -0.00007 -0.00674 -0.00681 0.89951 D66 -1.18131 0.00013 0.00018 -0.00567 -0.00551 -1.18681 D67 0.91869 -0.00208 0.01228 0.08828 0.10058 1.01927 D68 3.03690 -0.00165 0.01191 0.08790 0.09980 3.13670 D69 -1.18276 -0.00215 0.01184 0.08689 0.09872 -1.08404 D70 1.09099 0.00012 0.00136 0.04237 0.04379 1.13478 D71 -3.05924 0.00015 0.00198 0.04803 0.04997 -3.00927 D72 -1.01373 -0.00010 0.00211 0.04804 0.05014 -0.96359 Item Value Threshold Converged? Maximum Force 0.003330 0.002500 NO RMS Force 0.000852 0.001667 YES Maximum Displacement 0.293660 0.010000 NO RMS Displacement 0.046154 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524156 0.000000 3 C 1.527780 2.542463 0.000000 4 C 2.523709 2.976268 1.540608 0.000000 5 C 2.515672 1.531578 2.980485 2.561007 0.000000 6 C 2.943105 2.538840 2.553667 1.544337 1.537467 7 O 2.417886 1.422550 3.783169 4.247856 2.374178 8 O 2.954896 2.425731 3.554783 2.973564 1.427637 9 O 1.424895 2.366774 2.446340 3.794690 3.736369 10 O 3.554507 2.958097 3.030732 2.445395 2.372761 11 O 2.393143 3.766639 1.426057 2.452010 4.268940 12 O 3.049680 3.689743 2.424734 1.422063 3.132461 13 H 1.099488 2.141044 2.131915 2.755000 2.752534 14 H 2.153087 1.099199 2.808718 3.366607 2.150915 15 H 2.158093 2.822588 1.097489 2.162553 3.392560 16 H 3.464381 3.931431 2.162847 1.101689 3.481502 17 H 3.458189 2.154991 3.952116 3.494769 1.098637 18 H 3.898165 3.468009 3.483080 2.155437 2.147162 19 H 2.447182 1.930547 3.918508 4.691646 3.201226 20 H 3.233338 2.548708 4.162435 3.833480 1.940694 21 H 1.935143 3.205189 2.581007 4.012355 4.434449 22 H 4.242357 3.858038 3.408744 2.643816 3.222972 23 H 2.854379 4.169576 1.938587 2.361298 4.389430 24 H 3.029297 3.404980 2.875556 1.948169 2.671342 6 7 8 9 10 6 C 0.000000 7 O 3.751974 0.000000 8 O 2.380615 2.745871 0.000000 9 O 4.249001 2.798384 4.230618 0.000000 10 O 1.423475 4.239587 3.598960 4.579007 0.000000 11 O 3.813002 4.807794 4.544905 2.854766 4.361603 12 O 2.475863 4.676614 2.849404 4.349093 3.702064 13 H 3.294021 2.623394 2.616357 2.073239 4.235583 14 H 2.810909 2.086669 3.360813 2.606791 2.663232 15 H 2.844856 4.140605 4.288970 2.675832 2.769648 16 H 2.146211 5.269757 3.973835 4.590393 2.612834 17 H 2.157188 2.657311 2.087430 4.515487 2.536974 18 H 1.101056 4.508914 2.531206 5.263212 2.092511 19 H 4.435861 0.972297 3.553696 2.305521 4.844844 20 H 3.222249 2.326138 0.971566 4.300086 4.293988 21 H 4.769052 3.652576 4.768486 0.971618 5.182312 22 H 1.956153 5.178755 4.304994 5.261581 0.969888 23 H 3.847368 5.167124 4.406826 3.561959 4.630339 24 H 2.435458 4.178316 2.025094 4.392482 3.823275 11 12 13 14 15 11 O 0.000000 12 O 2.756499 0.000000 13 H 2.599081 2.727860 0.000000 14 H 4.103330 4.380186 3.051622 0.000000 15 H 2.051538 3.350088 3.045568 2.643790 0.000000 16 H 2.769522 2.024352 3.777752 4.118455 2.420828 17 H 5.299941 4.128701 3.766675 2.430819 4.174488 18 H 4.588398 2.624787 4.039724 3.819368 3.852454 19 H 4.758004 5.124207 2.699785 2.400432 4.222882 20 H 5.116371 3.698199 2.825799 3.523754 4.872269 21 H 2.461252 4.396301 2.288170 3.503635 2.910100 22 H 4.576857 3.884474 4.892023 3.559586 3.069689 23 H 0.971798 2.178515 2.727867 4.669807 2.767498 24 H 3.401630 0.976172 2.522602 4.250274 3.832415 16 17 18 19 20 16 H 0.000000 17 H 4.278485 0.000000 18 H 2.515167 2.513823 0.000000 19 H 5.690939 3.571439 5.285751 0.000000 20 H 4.873827 2.324620 3.433789 3.140735 0.000000 21 H 4.716916 5.312831 5.741459 3.136211 4.895826 22 H 2.394957 3.410720 2.311250 5.757513 5.088079 23 H 2.645367 5.461853 4.425458 5.222986 5.044443 24 H 2.772060 3.628516 2.470177 4.724850 2.846069 21 22 23 24 21 H 0.000000 22 H 5.757770 0.000000 23 H 3.169202 4.779135 0.000000 24 H 4.564339 4.175411 2.907163 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614088 1.064363 -0.036930 2 6 0 1.366396 -0.181353 0.416145 3 6 0 -0.838981 1.083593 0.434593 4 6 0 -1.576891 -0.188073 -0.025654 5 6 0 0.650884 -1.450977 -0.054842 6 6 0 -0.821154 -1.469596 0.388516 7 8 0 2.668958 -0.204373 -0.155215 8 8 0 0.651900 -1.513292 -1.481118 9 8 0 1.345294 2.185044 0.452697 10 8 0 -0.814079 -1.620002 1.804005 11 8 0 -1.458257 2.260455 -0.080318 12 8 0 -1.831722 -0.117820 -1.422934 13 1 0 0.602374 1.079764 -1.136248 14 1 0 1.416963 -0.194798 1.514098 15 1 0 -0.867646 1.135585 1.530475 16 1 0 -2.564585 -0.220050 0.461333 17 1 0 1.158743 -2.325895 0.373646 18 1 0 -1.309542 -2.325478 -0.102674 19 1 0 3.032179 0.688294 -0.026454 20 1 0 1.583594 -1.496695 -1.756092 21 1 0 0.889228 2.973797 0.115183 22 1 0 -1.728373 -1.755835 2.097772 23 1 0 -1.956850 1.985026 -0.867677 24 1 0 -1.118881 -0.611555 -1.871259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0170212 0.9945075 0.7119761 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.3211782783 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.151368953 A.U. after 12 cycles Convg = 0.4997D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003538886 RMS 0.001016411 Step number 34 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.46D-01 RLast= 5.77D-01 DXMaxT set to 5.77D-01 Eigenvalues --- -2.93520 0.00001 0.00248 0.00464 0.00629 Eigenvalues --- 0.00815 0.00961 0.01145 0.01362 0.02151 Eigenvalues --- 0.02580 0.03328 0.04421 0.04524 0.04732 Eigenvalues --- 0.04904 0.05185 0.05481 0.05726 0.05928 Eigenvalues --- 0.06157 0.06661 0.07027 0.07088 0.07436 Eigenvalues --- 0.07795 0.08252 0.09503 0.10402 0.11697 Eigenvalues --- 0.12975 0.13376 0.15531 0.15984 0.16235 Eigenvalues --- 0.16691 0.17776 0.17907 0.18604 0.20321 Eigenvalues --- 0.22936 0.24157 0.25982 0.26773 0.29763 Eigenvalues --- 0.31066 0.31920 0.33789 0.34229 0.34316 Eigenvalues --- 0.34373 0.34562 0.35245 0.38315 0.40797 Eigenvalues --- 0.41352 0.41898 0.42150 0.45776 0.49136 Eigenvalues --- 0.50924 0.51166 0.51496 0.51564 0.53885 Eigenvalues --- 0.706011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.935201 Eigenvector: 1 R1 0.22473 R2 0.17545 R3 0.11172 R4 0.03786 R5 -0.16438 R6 -0.15206 R7 0.08514 R8 -0.18394 R9 0.05688 R10 -0.02321 R11 0.30833 R12 0.03312 R13 0.00082 R14 -0.03339 R15 -0.19808 R16 0.02143 R17 -0.11307 R18 0.02868 R19 -0.07932 R20 -0.07071 R21 -0.03116 R22 -0.02625 R23 0.05206 R24 -0.13123 A1 0.02744 A2 -0.13227 A3 0.04284 A4 0.06150 A5 -0.01038 A6 0.01227 A7 0.06618 A8 0.08863 A9 -0.06050 A10 -0.10170 A11 0.04951 A12 -0.04181 A13 -0.03809 A14 0.03658 A15 0.03938 A16 0.06607 A17 -0.05254 A18 -0.05081 A19 -0.08484 A20 -0.03817 A21 -0.04506 A22 0.12097 A23 0.07717 A24 -0.02994 A25 -0.12146 A26 0.09540 A27 -0.01703 A28 -0.01945 A29 0.11815 A30 -0.05665 A31 0.19099 A32 -0.09617 A33 0.00454 A34 -0.03224 A35 -0.08507 A36 0.02006 A37 -0.06438 A38 -0.16793 A39 0.07717 A40 -0.06866 A41 0.09913 A42 0.10358 D1 0.02290 D2 -0.00608 D3 -0.04066 D4 0.02506 D5 -0.00393 D6 -0.03851 D7 -0.00917 D8 -0.03815 D9 -0.07273 D10 -0.01108 D11 -0.09300 D12 -0.07488 D13 0.09656 D14 0.01464 D15 0.03276 D16 0.05138 D17 -0.03054 D18 -0.01243 D19 0.00505 D20 -0.01240 D21 0.02166 D22 0.08480 D23 0.04595 D24 0.02490 D25 0.00206 D26 -0.03680 D27 -0.05785 D28 0.08191 D29 0.04306 D30 0.02201 D31 -0.02554 D32 0.04325 D33 0.01883 D34 -0.06497 D35 -0.13123 D36 -0.04925 D37 -0.00034 D38 -0.06661 D39 0.01537 D40 -0.05640 D41 -0.12267 D42 -0.04069 D43 -0.06838 D44 -0.08697 D45 -0.02952 D46 -0.03304 D47 -0.01257 D48 -0.04473 D49 -0.05720 D50 -0.03674 D51 -0.06890 D52 0.02238 D53 0.04284 D54 0.01068 D55 -0.01287 D56 0.03850 D57 -0.10184 D58 -0.03314 D59 -0.00741 D60 0.03071 D61 -0.06688 D62 -0.04114 D63 -0.00303 D64 -0.05239 D65 -0.02666 D66 0.01146 D67 -0.19863 D68 -0.30263 D69 -0.20319 D70 -0.00112 D71 0.15488 D72 0.04456 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.63612 -0.63612 Cosine: 1.000 > 0.970 Length: 1.031 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.577) exceeded in Quadratic search. -- Step size scaled by 0.082 Iteration 1 RMS(Cart)= 0.05834100 RMS(Int)= 0.01179798 Iteration 2 RMS(Cart)= 0.01162376 RMS(Int)= 0.00055734 Iteration 3 RMS(Cart)= 0.00048069 RMS(Int)= 0.00023078 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00023078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88024 -0.00006 -0.00012 -0.02716 -0.02738 2.85286 R2 2.88709 0.00123 0.00016 -0.00460 -0.00446 2.88262 R3 2.69266 0.00040 -0.00003 -0.00728 -0.00731 2.68535 R4 2.07773 0.00009 0.00005 -0.00298 -0.00292 2.07481 R5 2.89426 0.00030 -0.00001 0.01462 0.01464 2.90891 R6 2.68823 0.00211 -0.00008 0.01965 0.01957 2.70780 R7 2.07719 0.00032 0.00003 -0.00481 -0.00478 2.07240 R8 2.91133 -0.00007 -0.00021 0.02067 0.02043 2.93175 R9 2.69486 -0.00099 -0.00000 0.00732 0.00732 2.70218 R10 2.07395 -0.00103 -0.00015 -0.01190 -0.01206 2.06190 R11 2.91837 -0.00001 -0.00017 -0.02404 -0.02411 2.89426 R12 2.68731 0.00329 0.00021 0.02755 0.02776 2.71507 R13 2.08189 -0.00088 -0.00007 -0.01620 -0.01627 2.06562 R14 2.90539 -0.00255 0.00006 -0.01516 -0.01507 2.89032 R15 2.69784 0.00203 -0.00018 0.01585 0.01567 2.71352 R16 2.07612 -0.00018 0.00001 -0.00225 -0.00224 2.07389 R17 2.68998 -0.00023 0.00001 0.00729 0.00730 2.69728 R18 2.08069 -0.00017 0.00004 -0.00714 -0.00710 2.07359 R19 1.83738 -0.00009 0.00001 0.00247 0.00248 1.83986 R20 1.83599 0.00014 -0.00008 0.00113 0.00104 1.83704 R21 1.83609 -0.00003 0.00002 0.00387 0.00390 1.83999 R22 1.83282 -0.00031 0.00000 0.00025 0.00025 1.83308 R23 1.83643 0.00190 0.00021 0.01497 0.01518 1.85161 R24 1.84470 -0.00014 -0.00002 0.01220 0.01218 1.85688 A1 1.96925 0.00025 0.00033 -0.01114 -0.01127 1.95798 A2 1.86229 0.00051 0.00012 0.04628 0.04653 1.90882 A3 1.89012 -0.00061 -0.00026 -0.01692 -0.01725 1.87287 A4 1.95209 -0.00028 -0.00036 -0.02736 -0.02744 1.92465 A5 1.87368 -0.00004 0.00014 -0.00003 0.00008 1.87376 A6 1.91561 0.00016 0.00002 0.00941 0.00926 1.92487 A7 1.93427 -0.00054 -0.00003 -0.00847 -0.00846 1.92580 A8 1.92388 0.00082 0.00008 0.02234 0.02253 1.94640 A9 1.90671 0.00020 0.00011 0.00480 0.00446 1.91117 A10 1.86590 -0.00039 0.00014 -0.00722 -0.00706 1.85884 A11 1.89496 0.00045 -0.00021 -0.01792 -0.01814 1.87683 A12 1.93785 -0.00057 -0.00010 0.00555 0.00519 1.94304 A13 1.93153 -0.00066 0.00026 -0.00127 -0.00080 1.93073 A14 1.88806 0.00114 0.00086 0.05212 0.05317 1.94123 A15 1.91094 0.00037 0.00015 -0.00371 -0.00374 1.90720 A16 1.94478 -0.00074 -0.00082 -0.05826 -0.05896 1.88582 A17 1.90170 0.00051 0.00030 0.02890 0.02893 1.93063 A18 1.88610 -0.00061 -0.00076 -0.01790 -0.01877 1.86733 A19 1.95029 0.00033 0.00037 0.01760 0.01779 1.96808 A20 1.91622 0.00015 -0.00139 -0.04007 -0.04137 1.87485 A21 1.89791 -0.00052 0.00022 0.02750 0.02750 1.92541 A22 1.97382 -0.00116 0.00061 -0.00075 -0.00026 1.97356 A23 1.87139 0.00062 -0.00014 -0.00007 -0.00067 1.87072 A24 1.84950 0.00062 0.00038 -0.00248 -0.00177 1.84773 A25 1.94836 0.00074 -0.00005 0.04008 0.03996 1.98831 A26 1.92098 0.00164 0.00026 0.01215 0.01326 1.93425 A27 1.90103 -0.00072 -0.00016 -0.01351 -0.01415 1.88688 A28 1.86319 -0.00221 -0.00020 -0.05714 -0.05753 1.80566 A29 1.89703 0.00043 -0.00004 0.00850 0.00847 1.90550 A30 1.93324 0.00012 0.00021 0.01002 0.01007 1.94331 A31 1.96183 0.00011 0.00034 -0.01852 -0.01853 1.94331 A32 1.93563 0.00011 -0.00043 0.00465 0.00437 1.93999 A33 1.88424 0.00031 0.00005 0.00640 0.00639 1.89063 A34 1.85800 -0.00052 0.00026 -0.00374 -0.00345 1.85455 A35 1.88121 -0.00024 -0.00005 0.00609 0.00619 1.88741 A36 1.94301 0.00022 -0.00015 0.00499 0.00475 1.94776 A37 1.84836 -0.00080 -0.00011 -0.01373 -0.01384 1.83453 A38 1.85739 -0.00056 0.00037 0.02296 0.02333 1.88073 A39 1.85275 -0.00079 -0.00015 -0.03664 -0.03680 1.81596 A40 1.88736 -0.00048 -0.00000 0.00018 0.00018 1.88754 A41 1.85610 -0.00354 -0.00139 -0.10507 -0.10646 1.74964 A42 1.87069 0.00071 0.00009 0.00621 0.00630 1.87699 D1 0.98408 -0.00035 -0.00017 0.00142 0.00132 0.98540 D2 3.04621 -0.00064 0.00004 0.00127 0.00139 3.04760 D3 -1.10313 -0.00070 0.00004 0.02574 0.02599 -1.07714 D4 3.13465 -0.00018 -0.00033 -0.00765 -0.00802 3.12663 D5 -1.08640 -0.00048 -0.00012 -0.00780 -0.00796 -1.09436 D6 1.04744 -0.00053 -0.00012 0.01667 0.01665 1.06409 D7 -1.08743 -0.00004 -0.00037 0.01941 0.01891 -1.06852 D8 0.97470 -0.00034 -0.00017 0.01926 0.01898 0.99368 D9 3.10855 -0.00039 -0.00016 0.04373 0.04358 -3.13105 D10 -0.97157 0.00020 0.00087 -0.02030 -0.01942 -0.99100 D11 -3.10668 0.00079 0.00116 0.01859 0.01980 -3.08689 D12 1.12496 0.00066 0.00149 0.01235 0.01363 1.13860 D13 -3.07141 -0.00043 0.00074 -0.05266 -0.05184 -3.12324 D14 1.07667 0.00015 0.00103 -0.01376 -0.01262 1.06405 D15 -0.97487 0.00002 0.00136 -0.02001 -0.01878 -0.99365 D16 1.10948 -0.00043 0.00084 -0.04787 -0.04709 1.06239 D17 -1.02563 0.00015 0.00112 -0.00897 -0.00787 -1.03350 D18 -3.07716 0.00002 0.00146 -0.01522 -0.01403 -3.09120 D19 3.08414 0.00059 -0.00128 0.05412 0.05350 3.13763 D20 -1.03783 0.00108 -0.00101 0.05462 0.05326 -0.98457 D21 1.03983 0.00095 -0.00105 0.04344 0.04208 1.08191 D22 -0.94626 -0.00002 -0.00003 0.00987 0.01000 -0.93626 D23 1.11947 -0.00125 -0.00015 -0.02826 -0.02811 1.09136 D24 -3.04111 -0.00054 0.00016 -0.01690 -0.01650 -3.05761 D25 -3.04331 -0.00047 -0.00020 -0.00794 -0.00812 -3.05143 D26 -0.97758 -0.00169 -0.00032 -0.04607 -0.04623 -1.02381 D27 1.14502 -0.00099 -0.00001 -0.03471 -0.03462 1.11040 D28 1.14797 0.00018 -0.00005 -0.00072 -0.00075 1.14723 D29 -3.06948 -0.00104 -0.00017 -0.03885 -0.03886 -3.10834 D30 -0.94688 -0.00033 0.00014 -0.02750 -0.02725 -0.97413 D31 0.81127 -0.00007 0.00076 0.00119 0.00194 0.81321 D32 2.91497 -0.00048 0.00085 -0.00070 0.00020 2.91517 D33 -1.30411 -0.00049 0.00063 -0.02356 -0.02297 -1.32708 D34 0.92382 -0.00039 -0.00133 0.00983 0.00808 0.93190 D35 -1.28084 0.00077 -0.00134 0.02822 0.02669 -1.25415 D36 2.98611 0.00024 -0.00115 0.03771 0.03675 3.02286 D37 3.02543 0.00011 -0.00060 0.03600 0.03523 3.06066 D38 0.82077 0.00127 -0.00061 0.05439 0.05385 0.87461 D39 -1.19547 0.00074 -0.00042 0.06387 0.06391 -1.13156 D40 -1.17824 -0.00077 -0.00185 -0.00328 -0.00565 -1.18388 D41 2.90029 0.00039 -0.00187 0.01511 0.01296 2.91325 D42 0.88406 -0.00013 -0.00167 0.02460 0.02302 0.90708 D43 1.73224 -0.00282 -0.01495 -0.25139 -0.26672 1.46552 D44 -0.39474 -0.00229 -0.01535 -0.24779 -0.26203 -0.65677 D45 -2.48353 -0.00209 -0.01472 -0.23703 -0.25248 -2.73601 D46 -0.91502 -0.00012 0.00089 0.03837 0.03934 -0.87569 D47 1.16265 -0.00064 0.00115 0.02447 0.02571 1.18836 D48 -2.98756 -0.00010 0.00072 0.03774 0.03865 -2.94891 D49 1.25781 -0.00057 -0.00020 -0.00182 -0.00211 1.25570 D50 -2.94771 -0.00109 0.00006 -0.01573 -0.01573 -2.96344 D51 -0.81473 -0.00054 -0.00037 -0.00245 -0.00280 -0.81752 D52 -2.99310 -0.00007 0.00051 -0.00531 -0.00483 -2.99793 D53 -0.91543 -0.00059 0.00076 -0.01922 -0.01845 -0.93388 D54 1.21756 -0.00005 0.00034 -0.00594 -0.00552 1.21204 D55 1.68776 -0.00242 0.00542 -0.10276 -0.09729 1.59047 D56 -0.50351 -0.00211 0.00556 -0.09411 -0.08877 -0.59228 D57 -2.54870 -0.00262 0.00518 -0.09207 -0.08672 -2.63542 D58 0.92485 0.00014 -0.00026 -0.04111 -0.04138 0.88347 D59 -1.19769 0.00029 -0.00009 -0.03325 -0.03359 -1.23129 D60 2.99917 0.00044 -0.00003 -0.04026 -0.04054 2.95863 D61 -1.17510 -0.00088 -0.00041 -0.04292 -0.04280 -1.21790 D62 2.98553 -0.00073 -0.00025 -0.03506 -0.03501 2.95052 D63 0.89921 -0.00059 -0.00018 -0.04207 -0.04196 0.85725 D64 3.02206 -0.00001 -0.00052 -0.02740 -0.02758 2.99448 D65 0.89951 0.00013 -0.00036 -0.01954 -0.01979 0.87972 D66 -1.18681 0.00028 -0.00029 -0.02655 -0.02674 -1.21356 D67 1.01927 -0.00259 0.00526 -0.04312 -0.03780 0.98147 D68 3.13670 -0.00210 0.00522 -0.02255 -0.01745 3.11925 D69 -1.08404 -0.00283 0.00516 -0.04068 -0.03546 -1.11950 D70 1.13478 0.00009 0.00229 0.06940 0.07180 1.20658 D71 -3.00927 -0.00004 0.00261 0.04708 0.04955 -2.95972 D72 -0.96359 -0.00052 0.00262 0.05482 0.05747 -0.90612 Item Value Threshold Converged? Maximum Force 0.003539 0.002500 NO RMS Force 0.001016 0.001667 YES Maximum Displacement 0.359157 0.010000 NO RMS Displacement 0.060508 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509667 0.000000 3 C 1.525419 2.518935 0.000000 4 C 2.529994 2.969495 1.551417 0.000000 5 C 2.502831 1.539327 2.948483 2.527891 0.000000 6 C 2.969408 2.572595 2.567357 1.531578 1.529492 7 O 2.432985 1.432906 3.786820 4.253431 2.382425 8 O 2.946299 2.450101 3.516629 2.910294 1.435931 9 O 1.421026 2.391914 2.418361 3.785619 3.752346 10 O 3.611956 3.015387 3.066501 2.441475 2.366223 11 O 2.439450 3.778929 1.429931 2.413772 4.244817 12 O 3.007192 3.657524 2.409530 1.436754 3.104737 13 H 1.097940 2.114429 2.128788 2.735380 2.710847 14 H 2.141772 1.096668 2.773273 3.346225 2.142288 15 H 2.148541 2.799786 1.091109 2.188500 3.371029 16 H 3.476713 3.932432 2.186185 1.093079 3.446528 17 H 3.437948 2.150391 3.920049 3.467668 1.097454 18 H 3.904960 3.489902 3.491639 2.146296 2.142074 19 H 2.462025 1.930929 3.925401 4.701662 3.205764 20 H 3.203011 2.577460 4.111604 3.766176 1.964278 21 H 1.907621 3.204394 2.494506 3.933209 4.405000 22 H 4.330725 3.926516 3.496433 2.675857 3.213016 23 H 2.704407 4.002107 1.871697 2.280270 4.206204 24 H 2.918164 3.332464 2.819966 1.970003 2.650979 6 7 8 9 10 6 C 0.000000 7 O 3.775661 0.000000 8 O 2.328827 2.794085 0.000000 9 O 4.288388 2.866679 4.245545 0.000000 10 O 1.427339 4.283444 3.564783 4.670265 0.000000 11 O 3.789913 4.867915 4.509113 2.873607 4.361869 12 O 2.476899 4.650414 2.767128 4.273941 3.713969 13 H 3.275108 2.632445 2.571669 2.075259 4.248363 14 H 2.836568 2.097373 3.371291 2.651280 2.723122 15 H 2.888057 4.136225 4.262226 2.644668 2.846751 16 H 2.128333 5.278172 3.891611 4.590505 2.612301 17 H 2.155576 2.633421 2.100809 4.533337 2.526600 18 H 1.097296 4.512483 2.448399 5.281156 2.096279 19 H 4.464894 0.973610 3.594146 2.381747 4.903310 20 H 3.191326 2.382813 0.972119 4.306290 4.295395 21 H 4.741300 3.726321 4.736007 0.973681 5.208457 22 H 1.959780 5.229333 4.252210 5.384125 0.970022 23 H 3.733436 5.009706 4.172420 3.401030 4.577125 24 H 2.473207 4.095230 1.940700 4.249276 3.862287 11 12 13 14 15 11 O 0.000000 12 O 2.686252 0.000000 13 H 2.658013 2.648220 0.000000 14 H 4.102105 4.345039 3.030704 0.000000 15 H 2.036428 3.353540 3.035280 2.608220 0.000000 16 H 2.711058 2.029251 3.755834 4.114309 2.482720 17 H 5.275222 4.112162 3.717627 2.417374 4.154070 18 H 4.545723 2.626952 3.991987 3.843028 3.899365 19 H 4.835609 5.091825 2.720082 2.411075 4.217499 20 H 5.071158 3.579775 2.741027 3.558913 4.841547 21 H 2.419472 4.247247 2.278739 3.519004 2.824869 22 H 4.613995 3.925399 4.928555 3.634986 3.217273 23 H 0.979829 2.016260 2.543083 4.527695 2.750589 24 H 3.305705 0.982618 2.347542 4.186592 3.802445 16 17 18 19 20 16 H 0.000000 17 H 4.253456 0.000000 18 H 2.499926 2.527059 0.000000 19 H 5.707807 3.548838 5.292931 0.000000 20 H 4.793506 2.370922 3.369128 3.179360 0.000000 21 H 4.638042 5.291792 5.687647 3.240949 4.861798 22 H 2.439835 3.388572 2.298209 5.831615 5.067795 23 H 2.637164 5.285939 4.300044 5.079214 4.767707 24 H 2.799053 3.628345 2.538034 4.620493 2.694665 21 22 23 24 21 H 0.000000 22 H 5.814067 0.000000 23 H 2.963088 4.802321 0.000000 24 H 4.354155 4.243604 2.666823 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914642 0.844174 0.016537 2 6 0 -1.273121 -0.553212 -0.428322 3 6 0 0.470509 1.264329 -0.464848 4 6 0 1.546900 0.259683 0.023993 5 6 0 -0.210403 -1.557253 0.053404 6 6 0 1.218432 -1.188948 -0.349246 7 8 0 -2.520431 -0.979896 0.133265 8 8 0 -0.154734 -1.592741 1.487817 9 8 0 -1.897401 1.755638 -0.455407 10 8 0 1.299999 -1.388481 -1.760214 11 8 0 0.818451 2.560910 0.027612 12 8 0 1.706291 0.454490 1.438527 13 1 0 -0.893261 0.842114 1.114267 14 1 0 -1.294085 -0.594550 -1.524009 15 1 0 0.469659 1.326676 -1.554174 16 1 0 2.516759 0.495968 -0.421387 17 1 0 -0.459168 -2.542472 -0.361163 18 1 0 1.907081 -1.849449 0.192565 19 1 0 -3.128902 -0.232049 -0.002392 20 1 0 -1.045872 -1.803700 1.813985 21 1 0 -1.595439 2.620511 -0.125452 22 1 0 2.232070 -1.324129 -2.021072 23 1 0 1.163650 2.324032 0.913497 24 1 0 1.084044 -0.154952 1.893419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0144600 1.0016567 0.7114791 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.2941413364 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.150884994 A.U. after 14 cycles Convg = 0.6553D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013875788 RMS 0.002720909 Step number 35 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.13D-01 RLast= 5.77D-01 DXMaxT set to 2.88D-01 Eigenvalues --- -2.92070 0.00021 0.00268 0.00553 0.00653 Eigenvalues --- 0.00902 0.01106 0.01318 0.02066 0.02415 Eigenvalues --- 0.02572 0.03363 0.04354 0.04629 0.04827 Eigenvalues --- 0.04878 0.05212 0.05595 0.05845 0.06155 Eigenvalues --- 0.06251 0.06629 0.07071 0.07263 0.07463 Eigenvalues --- 0.07826 0.08401 0.09691 0.11382 0.12494 Eigenvalues --- 0.13087 0.13337 0.15926 0.16060 0.16422 Eigenvalues --- 0.17596 0.17875 0.18005 0.19342 0.20860 Eigenvalues --- 0.22976 0.24245 0.26057 0.26850 0.29777 Eigenvalues --- 0.31115 0.32293 0.33970 0.34269 0.34341 Eigenvalues --- 0.34413 0.34681 0.35446 0.38395 0.40750 Eigenvalues --- 0.41321 0.41917 0.42287 0.46648 0.49133 Eigenvalues --- 0.50931 0.51179 0.51513 0.51563 0.53916 Eigenvalues --- 0.711661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.920695 Eigenvector: 1 R1 -0.22461 R2 -0.17648 R3 -0.11113 R4 -0.03735 R5 0.16328 R6 0.15051 R7 -0.08481 R8 0.18392 R9 -0.05680 R10 0.02461 R11 -0.30583 R12 -0.03547 R13 0.00051 R14 0.03654 R15 0.19843 R16 -0.02141 R17 0.11316 R18 -0.02830 R19 0.07927 R20 0.07092 R21 0.03096 R22 0.02628 R23 -0.05299 R24 0.13008 A1 -0.02877 A2 0.13120 A3 -0.04201 A4 -0.05922 A5 0.00953 A6 -0.01337 A7 -0.06392 A8 -0.08993 A9 0.05789 A10 0.10233 A11 -0.04971 A12 0.04323 A13 0.03982 A14 -0.03953 A15 -0.04158 A16 -0.06423 A17 0.05259 A18 0.05385 A19 0.08642 A20 0.04037 A21 0.04335 A22 -0.12320 A23 -0.07852 A24 0.03083 A25 0.12114 A26 -0.09462 A27 0.01765 A28 0.02142 A29 -0.11852 A30 0.05344 A31 -0.19033 A32 0.09523 A33 -0.00523 A34 0.03324 A35 0.08460 A36 -0.02059 A37 0.06588 A38 0.16736 A39 -0.07526 A40 0.06909 A41 -0.09291 A42 -0.10604 D1 -0.02263 D2 0.00689 D3 0.04126 D4 -0.02457 D5 0.00495 D6 0.03932 D7 0.00824 D8 0.03776 D9 0.07213 D10 0.01023 D11 0.09067 D12 0.07418 D13 -0.09589 D14 -0.01545 D15 -0.03194 D16 -0.05136 D17 0.02908 D18 0.01260 D19 -0.00248 D20 0.01080 D21 -0.02245 D22 -0.08432 D23 -0.04385 D24 -0.02533 D25 -0.00175 D26 0.03871 D27 0.05723 D28 -0.08079 D29 -0.04032 D30 -0.02180 D31 0.02332 D32 -0.04173 D33 -0.01810 D34 0.06302 D35 0.13225 D36 0.05085 D37 -0.00271 D38 0.06652 D39 -0.01488 D40 0.05368 D41 0.12291 D42 0.04151 D43 0.07023 D44 0.08760 D45 0.03050 D46 0.03172 D47 0.01188 D48 0.04405 D49 0.05758 D50 0.03774 D51 0.06991 D52 -0.02252 D53 -0.04235 D54 -0.01018 D55 0.01680 D56 -0.03994 D57 0.10217 D58 0.03476 D59 0.00750 D60 -0.03087 D61 0.07095 D62 0.04368 D63 0.00532 D64 0.05275 D65 0.02548 D66 -0.01288 D67 0.19842 D68 0.30599 D69 0.20423 D70 0.00049 D71 -0.15538 D72 -0.04480 Cosine: 0.901 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.288) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.04011699 RMS(Int)= 0.00109948 Iteration 2 RMS(Cart)= 0.00121951 RMS(Int)= 0.00011390 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00011389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011389 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85286 0.00581 0.00000 0.01726 0.01733 2.87018 R2 2.88262 0.00324 0.00000 0.00896 0.00898 2.89160 R3 2.68535 0.00314 0.00000 0.01137 0.01137 2.69672 R4 2.07481 0.00204 0.00000 -0.00026 -0.00026 2.07455 R5 2.90891 -0.00284 0.00000 -0.01169 -0.01169 2.89721 R6 2.70780 -0.00434 0.00000 -0.00382 -0.00382 2.70398 R7 2.07240 0.00221 0.00000 0.00387 0.00387 2.07627 R8 2.93175 -0.00444 0.00000 0.00178 0.00179 2.93354 R9 2.70218 -0.00003 0.00000 -0.00299 -0.00299 2.69919 R10 2.06190 0.00254 0.00000 0.00259 0.00259 2.06448 R11 2.89426 0.00686 0.00000 0.01605 0.01598 2.91025 R12 2.71507 -0.00363 0.00000 0.00763 0.00763 2.72270 R13 2.06562 0.00284 0.00000 0.00244 0.00244 2.06806 R14 2.89032 0.00410 0.00000 -0.00207 -0.00208 2.88824 R15 2.71352 0.00027 0.00000 0.01926 0.01926 2.73278 R16 2.07389 0.00016 0.00000 -0.00129 -0.00129 2.07259 R17 2.69728 -0.00118 0.00000 -0.00930 -0.00930 2.68798 R18 2.07359 0.00120 0.00000 0.00278 0.00278 2.07637 R19 1.83986 -0.00105 0.00000 -0.00298 -0.00298 1.83687 R20 1.83704 0.00008 0.00000 0.00242 0.00242 1.83946 R21 1.83999 -0.00088 0.00000 -0.00228 -0.00228 1.83771 R22 1.83308 -0.00042 0.00000 -0.00166 -0.00166 1.83142 R23 1.85161 -0.00022 0.00000 -0.00098 -0.00098 1.85062 R24 1.85688 -0.00483 0.00000 -0.00008 -0.00008 1.85680 A1 1.95798 -0.00206 0.00000 0.01096 0.01078 1.96875 A2 1.90882 -0.00311 0.00000 -0.02502 -0.02515 1.88367 A3 1.87287 0.00185 0.00000 0.00465 0.00472 1.87759 A4 1.92465 0.00347 0.00000 0.02407 0.02432 1.94897 A5 1.87376 0.00096 0.00000 -0.00997 -0.00993 1.86383 A6 1.92487 -0.00110 0.00000 -0.00507 -0.00515 1.91972 A7 1.92580 0.00364 0.00000 0.00274 0.00265 1.92846 A8 1.94640 -0.00063 0.00000 -0.00943 -0.00942 1.93698 A9 1.91117 -0.00158 0.00000 -0.00378 -0.00406 1.90711 A10 1.85884 -0.00219 0.00000 -0.00668 -0.00661 1.85223 A11 1.87683 0.00081 0.00000 0.02880 0.02875 1.90558 A12 1.94304 0.00009 0.00000 -0.01012 -0.01016 1.93288 A13 1.93073 0.00123 0.00000 -0.00789 -0.00791 1.92282 A14 1.94123 -0.00670 0.00000 -0.03469 -0.03437 1.90686 A15 1.90720 0.00110 0.00000 0.00807 0.00800 1.91520 A16 1.88582 0.00635 0.00000 0.03551 0.03536 1.92118 A17 1.93063 -0.00274 0.00000 -0.00862 -0.00865 1.92198 A18 1.86733 0.00068 0.00000 0.00796 0.00783 1.87516 A19 1.96808 -0.00163 0.00000 -0.00631 -0.00630 1.96177 A20 1.87485 0.00507 0.00000 0.03767 0.03776 1.91261 A21 1.92541 -0.00301 0.00000 -0.01953 -0.01949 1.90593 A22 1.97356 -0.00382 0.00000 -0.02725 -0.02727 1.94630 A23 1.87072 0.00415 0.00000 0.01464 0.01467 1.88539 A24 1.84773 -0.00090 0.00000 -0.00011 0.00004 1.84778 A25 1.98831 -0.00551 0.00000 -0.02039 -0.02066 1.96765 A26 1.93425 -0.00184 0.00000 -0.00141 -0.00116 1.93309 A27 1.88688 0.00178 0.00000 0.01051 0.01042 1.89730 A28 1.80566 0.00732 0.00000 0.03197 0.03207 1.83773 A29 1.90550 0.00109 0.00000 -0.00740 -0.00725 1.89824 A30 1.94331 -0.00288 0.00000 -0.01394 -0.01395 1.92935 A31 1.94331 0.00294 0.00000 0.00270 0.00232 1.94563 A32 1.93999 -0.00156 0.00000 0.00580 0.00593 1.94593 A33 1.89063 -0.00043 0.00000 0.00433 0.00439 1.89503 A34 1.85455 -0.00011 0.00000 -0.01094 -0.01082 1.84373 A35 1.88741 -0.00145 0.00000 -0.00635 -0.00625 1.88116 A36 1.94776 0.00068 0.00000 0.00399 0.00384 1.95159 A37 1.83453 0.00216 0.00000 -0.00526 -0.00526 1.82926 A38 1.88073 -0.00425 0.00000 -0.00006 -0.00006 1.88067 A39 1.81596 0.00508 0.00000 0.02587 0.02587 1.84183 A40 1.88754 -0.00004 0.00000 0.00402 0.00402 1.89156 A41 1.74964 0.01388 0.00000 0.05835 0.05835 1.80798 A42 1.87699 -0.00492 0.00000 -0.01087 -0.01087 1.86612 D1 0.98540 0.00159 0.00000 -0.00215 -0.00222 0.98318 D2 3.04760 0.00081 0.00000 -0.01466 -0.01464 3.03296 D3 -1.07714 -0.00063 0.00000 -0.03674 -0.03666 -1.11379 D4 3.12663 0.00241 0.00000 0.01824 0.01806 -3.13850 D5 -1.09436 0.00163 0.00000 0.00573 0.00564 -1.08872 D6 1.06409 0.00019 0.00000 -0.01635 -0.01638 1.04772 D7 -1.06852 0.00043 0.00000 0.00090 0.00081 -1.06771 D8 0.99368 -0.00035 0.00000 -0.01161 -0.01162 0.98206 D9 -3.13105 -0.00178 0.00000 -0.03369 -0.03363 3.11850 D10 -0.99100 0.00093 0.00000 0.02131 0.02138 -0.96962 D11 -3.08689 -0.00347 0.00000 0.00474 0.00469 -3.08219 D12 1.13860 -0.00096 0.00000 0.01077 0.01073 1.14933 D13 -3.12324 0.00387 0.00000 0.02863 0.02860 -3.09465 D14 1.06405 -0.00053 0.00000 0.01206 0.01191 1.07596 D15 -0.99365 0.00198 0.00000 0.01809 0.01795 -0.97570 D16 1.06239 0.00261 0.00000 0.02696 0.02697 1.08937 D17 -1.03350 -0.00178 0.00000 0.01039 0.01029 -1.02321 D18 -3.09120 0.00072 0.00000 0.01643 0.01633 -3.07487 D19 3.13763 0.00181 0.00000 0.01455 0.01484 -3.13071 D20 -0.98457 -0.00057 0.00000 0.02748 0.02727 -0.95730 D21 1.08191 0.00208 0.00000 0.02696 0.02687 1.10879 D22 -0.93626 -0.00123 0.00000 -0.01760 -0.01757 -0.95382 D23 1.09136 0.00326 0.00000 0.00890 0.00891 1.10027 D24 -3.05761 -0.00029 0.00000 -0.00236 -0.00230 -3.05991 D25 -3.05143 -0.00121 0.00000 -0.00367 -0.00367 -3.05510 D26 -1.02381 0.00328 0.00000 0.02283 0.02281 -1.00100 D27 1.11040 -0.00027 0.00000 0.01156 0.01159 1.12200 D28 1.14723 -0.00057 0.00000 -0.00323 -0.00316 1.14407 D29 -3.10834 0.00393 0.00000 0.02327 0.02332 -3.08502 D30 -0.97413 0.00038 0.00000 0.01200 0.01211 -0.96202 D31 0.81321 -0.00191 0.00000 -0.03167 -0.03169 0.78152 D32 2.91517 0.00079 0.00000 -0.03796 -0.03791 2.87727 D33 -1.32708 0.00051 0.00000 -0.01277 -0.01280 -1.33988 D34 0.93190 -0.00043 0.00000 -0.00613 -0.00631 0.92558 D35 -1.25415 0.00185 0.00000 0.00534 0.00526 -1.24889 D36 3.02286 0.00167 0.00000 -0.00529 -0.00524 3.01762 D37 3.06066 -0.00384 0.00000 -0.03088 -0.03109 3.02958 D38 0.87461 -0.00156 0.00000 -0.01940 -0.01952 0.85510 D39 -1.13156 -0.00173 0.00000 -0.03003 -0.03001 -1.16157 D40 -1.18388 -0.00082 0.00000 -0.00527 -0.00543 -1.18932 D41 2.91325 0.00147 0.00000 0.00621 0.00614 2.91939 D42 0.90708 0.00129 0.00000 -0.00442 -0.00436 0.90272 D43 1.46552 0.00068 0.00000 0.03901 0.03877 1.50428 D44 -0.65677 -0.00085 0.00000 0.04704 0.04748 -0.60929 D45 -2.73601 -0.00137 0.00000 0.03400 0.03381 -2.70220 D46 -0.87569 -0.00175 0.00000 -0.03472 -0.03473 -0.91042 D47 1.18836 -0.00099 0.00000 -0.04291 -0.04293 1.14543 D48 -2.94891 -0.00144 0.00000 -0.03125 -0.03121 -2.98012 D49 1.25570 0.00081 0.00000 -0.01032 -0.01032 1.24538 D50 -2.96344 0.00157 0.00000 -0.01851 -0.01853 -2.98197 D51 -0.81752 0.00112 0.00000 -0.00685 -0.00680 -0.82433 D52 -2.99793 0.00020 0.00000 -0.01639 -0.01641 -3.01434 D53 -0.93388 0.00095 0.00000 -0.02459 -0.02461 -0.95849 D54 1.21204 0.00051 0.00000 -0.01293 -0.01289 1.19915 D55 1.59047 -0.00027 0.00000 0.00729 0.00700 1.59748 D56 -0.59228 0.00068 0.00000 0.00608 0.00632 -0.58596 D57 -2.63542 -0.00174 0.00000 0.00303 0.00308 -2.63234 D58 0.88347 0.00084 0.00000 0.04074 0.04070 0.92418 D59 -1.23129 0.00112 0.00000 0.03904 0.03899 -1.19230 D60 2.95863 0.00114 0.00000 0.04366 0.04353 3.00216 D61 -1.21790 0.00126 0.00000 0.03249 0.03261 -1.18529 D62 2.95052 0.00153 0.00000 0.03079 0.03089 2.98142 D63 0.85725 0.00156 0.00000 0.03541 0.03543 0.89268 D64 2.99448 0.00022 0.00000 0.03517 0.03525 3.02973 D65 0.87972 0.00049 0.00000 0.03347 0.03354 0.91326 D66 -1.21356 0.00052 0.00000 0.03809 0.03808 -1.17548 D67 0.98147 -0.00105 0.00000 0.00088 0.00092 0.98238 D68 3.11925 -0.00417 0.00000 -0.00489 -0.00490 3.11435 D69 -1.11950 -0.00013 0.00000 -0.00214 -0.00216 -1.12166 D70 1.20658 -0.00166 0.00000 -0.09512 -0.09495 1.11164 D71 -2.95972 0.00095 0.00000 -0.09539 -0.09555 -3.05527 D72 -0.90612 -0.00050 0.00000 -0.10744 -0.10746 -1.01358 Item Value Threshold Converged? Maximum Force 0.013876 0.002500 NO RMS Force 0.002721 0.001667 NO Maximum Displacement 0.204187 0.010000 NO RMS Displacement 0.040499 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518836 0.000000 3 C 1.530169 2.539607 0.000000 4 C 2.527709 2.969785 1.552363 0.000000 5 C 2.507544 1.533140 2.970012 2.535983 0.000000 6 C 2.956820 2.549101 2.569765 1.540036 1.528391 7 O 2.431172 1.430884 3.795773 4.245339 2.369918 8 O 2.958259 2.452218 3.543970 2.935178 1.446125 9 O 1.427044 2.382766 2.447520 3.803033 3.745637 10 O 3.559778 2.952331 3.046494 2.449531 2.351874 11 O 2.413115 3.775606 1.428351 2.443813 4.254692 12 O 3.039824 3.662446 2.446451 1.440793 3.083332 13 H 1.097803 2.125828 2.125331 2.736072 2.721526 14 H 2.148359 1.098714 2.810171 3.370372 2.159771 15 H 2.159573 2.833393 1.092478 2.184074 3.402743 16 H 3.468477 3.933170 2.173698 1.094371 3.462241 17 H 3.448110 2.152220 3.946069 3.473920 1.096769 18 H 3.907700 3.472578 3.500577 2.158048 2.137531 19 H 2.438174 1.924392 3.915577 4.676844 3.186842 20 H 3.219821 2.581982 4.140997 3.791714 1.974154 21 H 1.930088 3.212112 2.537538 3.983341 4.426751 22 H 4.233730 3.843975 3.404701 2.642985 3.207617 23 H 2.736597 4.055582 1.912219 2.357444 4.274226 24 H 2.954502 3.324148 2.854052 1.966063 2.602467 6 7 8 9 10 6 C 0.000000 7 O 3.754227 0.000000 8 O 2.365010 2.771509 0.000000 9 O 4.275868 2.837142 4.245333 0.000000 10 O 1.422418 4.226820 3.585193 4.606706 0.000000 11 O 3.812865 4.839072 4.517694 2.875751 4.372214 12 O 2.464767 4.639781 2.751501 4.338048 3.709081 13 H 3.279334 2.628639 2.587880 2.076737 4.217147 14 H 2.833315 2.090069 3.391096 2.626351 2.671965 15 H 2.884038 4.164568 4.297861 2.678125 2.818214 16 H 2.147642 5.272450 3.925035 4.603439 2.647751 17 H 2.148757 2.634103 2.099371 4.528011 2.518775 18 H 1.098769 4.498219 2.500248 5.283170 2.095782 19 H 4.432578 0.972031 3.555974 2.330043 4.837580 20 H 3.220403 2.359780 0.973401 4.301086 4.301294 21 H 4.761816 3.709381 4.773931 0.972473 5.169942 22 H 1.957493 5.163168 4.294410 5.267645 0.969143 23 H 3.814682 5.035970 4.239359 3.445278 4.641809 24 H 2.437898 4.074979 1.900889 4.309054 3.826230 11 12 13 14 15 11 O 0.000000 12 O 2.762474 0.000000 13 H 2.611851 2.683796 0.000000 14 H 4.118727 4.370810 3.039481 0.000000 15 H 2.041808 3.380079 3.038099 2.662869 0.000000 16 H 2.745346 2.033683 3.750969 4.140117 2.458125 17 H 5.290135 4.078256 3.731195 2.442781 4.195430 18 H 4.584667 2.614282 4.019047 3.837321 3.892755 19 H 4.777381 5.070871 2.682311 2.403260 4.234734 20 H 5.073543 3.578845 2.766758 3.569857 4.879430 21 H 2.440024 4.366926 2.309829 3.502311 2.849267 22 H 4.563566 3.905947 4.866071 3.552743 3.086982 23 H 0.979308 2.146240 2.555923 4.596090 2.780613 24 H 3.369283 0.982575 2.407091 4.191181 3.823932 16 17 18 19 20 16 H 0.000000 17 H 4.269535 0.000000 18 H 2.519461 2.500020 0.000000 19 H 5.684402 3.551212 5.269177 0.000000 20 H 4.825881 2.369617 3.415788 3.140553 0.000000 21 H 4.678693 5.309800 5.730684 3.188968 4.892916 22 H 2.427289 3.404703 2.336261 5.741886 5.096317 23 H 2.699301 5.355386 4.399814 5.068623 4.830489 24 H 2.797231 3.562060 2.505660 4.594697 2.683416 21 22 23 24 21 H 0.000000 22 H 5.716445 0.000000 23 H 3.027570 4.814804 0.000000 24 H 4.475253 4.209436 2.793772 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854494 0.892489 -0.023477 2 6 0 1.285381 -0.493240 0.424804 3 6 0 -0.552571 1.259110 0.453152 4 6 0 -1.572365 0.185688 -0.013339 5 6 0 0.278284 -1.547825 -0.048613 6 6 0 -1.151969 -1.239048 0.392991 7 8 0 2.541382 -0.852998 -0.158689 8 8 0 0.229177 -1.597620 -1.493046 9 8 0 1.828164 1.826827 0.440672 10 8 0 -1.160586 -1.401937 1.806026 11 8 0 -0.910429 2.537356 -0.074305 12 8 0 -1.769257 0.292838 -1.436588 13 1 0 0.827581 0.892477 -1.120949 14 1 0 1.344632 -0.517399 1.521654 15 1 0 -0.563662 1.339708 1.542596 16 1 0 -2.546477 0.393588 0.440017 17 1 0 0.571101 -2.522452 0.360365 18 1 0 -1.819111 -1.956254 -0.104833 19 1 0 3.097687 -0.062282 -0.058006 20 1 0 1.131758 -1.768481 -1.815014 21 1 0 1.514395 2.698439 0.144792 22 1 0 -2.070548 -1.291731 2.120769 23 1 0 -1.281450 2.326863 -0.955826 24 1 0 -1.121032 -0.311251 -1.861245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0106735 0.9995818 0.7152178 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.4418829164 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.152916803 A.U. after 14 cycles Convg = 0.6389D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008005087 RMS 0.001754629 Step number 36 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.61D-01 RLast= 2.88D-01 DXMaxT set to 4.08D-01 Eigenvalues --- -3.24157 0.00025 0.00312 0.00533 0.00682 Eigenvalues --- 0.00942 0.01099 0.01244 0.02137 0.02257 Eigenvalues --- 0.02720 0.03368 0.04416 0.04697 0.04877 Eigenvalues --- 0.04939 0.05222 0.05620 0.05752 0.06179 Eigenvalues --- 0.06343 0.06725 0.07129 0.07205 0.07465 Eigenvalues --- 0.07811 0.08403 0.09720 0.11607 0.12585 Eigenvalues --- 0.13222 0.15519 0.15996 0.16113 0.16459 Eigenvalues --- 0.16836 0.17741 0.17943 0.19482 0.21497 Eigenvalues --- 0.22998 0.24233 0.26324 0.26763 0.29765 Eigenvalues --- 0.31197 0.32098 0.33946 0.34265 0.34343 Eigenvalues --- 0.34400 0.34648 0.35420 0.39583 0.41071 Eigenvalues --- 0.41271 0.42046 0.43399 0.47158 0.49384 Eigenvalues --- 0.50990 0.51498 0.51562 0.51812 0.54566 Eigenvalues --- 0.727281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.241571 Eigenvector: 1 R1 0.21919 R2 0.17296 R3 0.10867 R4 0.03398 R5 -0.16406 R6 -0.15112 R7 0.08271 R8 -0.17864 R9 0.06144 R10 -0.02892 R11 0.30366 R12 0.03886 R13 -0.00504 R14 -0.04186 R15 -0.20705 R16 0.02207 R17 -0.11467 R18 0.02703 R19 -0.07970 R20 -0.07275 R21 -0.03009 R22 -0.02578 R23 0.05211 R24 -0.12356 A1 0.03374 A2 -0.13098 A3 0.04118 A4 0.05643 A5 -0.01253 A6 0.01511 A7 0.05987 A8 0.09322 A9 -0.05909 A10 -0.10003 A11 0.04962 A12 -0.04282 A13 -0.04210 A14 0.05214 A15 0.03896 A16 0.05566 A17 -0.04927 A18 -0.05430 A19 -0.08466 A20 -0.05247 A21 -0.03834 A22 0.13590 A23 0.07090 A24 -0.02917 A25 -0.11423 A26 0.10031 A27 -0.02092 A28 -0.03375 A29 0.11917 A30 -0.05062 A31 0.19016 A32 -0.09338 A33 0.00613 A34 -0.03395 A35 -0.08481 A36 0.01917 A37 -0.07267 A38 -0.16191 A39 0.06966 A40 -0.07011 A41 0.07573 A42 0.11836 D1 0.02048 D2 -0.00801 D3 -0.04047 D4 0.02041 D5 -0.00808 D6 -0.04054 D7 -0.00987 D8 -0.03837 D9 -0.07083 D10 -0.01277 D11 -0.08846 D12 -0.07595 D13 0.09199 D14 0.01629 D15 0.02881 D16 0.04868 D17 -0.02701 D18 -0.01450 D19 -0.00093 D20 -0.01296 D21 0.01666 D22 0.09057 D23 0.04136 D24 0.02815 D25 0.00555 D26 -0.04367 D27 -0.05688 D28 0.08625 D29 0.03704 D30 0.02382 D31 -0.02161 D32 0.04141 D33 0.01919 D34 -0.06559 D35 -0.14210 D36 -0.05647 D37 0.00799 D38 -0.06852 D39 0.01711 D40 -0.05476 D41 -0.13127 D42 -0.04565 D43 -0.06668 D44 -0.08284 D45 -0.02245 D46 -0.03077 D47 -0.01029 D48 -0.04393 D49 -0.06019 D50 -0.03970 D51 -0.07334 D52 0.02208 D53 0.04256 D54 0.00892 D55 -0.00811 D56 0.04270 D57 -0.09589 D58 -0.03606 D59 -0.00893 D60 0.02950 D61 -0.07190 D62 -0.04477 D63 -0.00634 D64 -0.05385 D65 -0.02673 D66 0.01170 D67 -0.19893 D68 -0.30150 D69 -0.20527 D70 0.00015 D71 0.15687 D72 0.04535 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.69181 0.02343 0.21876 0.06599 Cosine: 0.973 > 0.710 Length: 0.978 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02825634 RMS(Int)= 0.00094092 Iteration 2 RMS(Cart)= 0.00105263 RMS(Int)= 0.00008058 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00008057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87018 0.00180 0.00261 0.00536 0.00796 2.87815 R2 2.89160 0.00139 -0.00170 0.00402 0.00228 2.89388 R3 2.69672 -0.00220 -0.00139 -0.00129 -0.00268 2.69404 R4 2.07455 0.00179 0.00085 0.00373 0.00457 2.07912 R5 2.89721 -0.00139 -0.00055 0.00026 -0.00023 2.89698 R6 2.70398 -0.00119 -0.00429 0.00490 0.00061 2.70459 R7 2.07627 0.00019 0.00013 0.00123 0.00136 2.07763 R8 2.93354 -0.00644 -0.00611 -0.00922 -0.01538 2.91816 R9 2.69919 -0.00228 -0.00116 -0.00202 -0.00318 2.69601 R10 2.06448 0.00145 0.00283 0.00421 0.00704 2.07153 R11 2.91025 0.00258 0.00215 -0.00100 0.00116 2.91140 R12 2.72270 -0.00782 -0.01052 -0.00107 -0.01159 2.71111 R13 2.06806 0.00249 0.00397 0.00298 0.00696 2.07502 R14 2.88824 0.00428 0.00486 0.01237 0.01727 2.90551 R15 2.73278 -0.00801 -0.01018 -0.00290 -0.01308 2.71970 R16 2.07259 0.00040 0.00102 -0.00064 0.00038 2.07298 R17 2.68798 0.00135 0.00077 0.00509 0.00586 2.69384 R18 2.07637 0.00065 0.00112 0.00018 0.00129 2.07767 R19 1.83687 0.00075 0.00020 0.00016 0.00036 1.83723 R20 1.83946 -0.00147 -0.00094 -0.00299 -0.00393 1.83553 R21 1.83771 -0.00021 -0.00044 -0.00042 -0.00086 1.83685 R22 1.83142 0.00055 0.00043 -0.00095 -0.00052 1.83090 R23 1.85062 -0.00212 -0.00428 0.00225 -0.00203 1.84860 R24 1.85680 -0.00419 -0.00342 -0.00795 -0.01137 1.84542 A1 1.96875 -0.00137 -0.00052 -0.02427 -0.02493 1.94382 A2 1.88367 -0.00069 -0.00565 0.00129 -0.00446 1.87921 A3 1.87759 0.00084 0.00378 0.00588 0.00986 1.88745 A4 1.94897 0.00051 0.00077 0.00037 0.00099 1.94996 A5 1.86383 0.00134 0.00286 0.01722 0.02015 1.88398 A6 1.91972 -0.00060 -0.00108 0.00008 -0.00108 1.91864 A7 1.92846 0.00107 0.00163 -0.00065 0.00084 1.92929 A8 1.93698 -0.00084 -0.00362 0.00218 -0.00144 1.93554 A9 1.90711 -0.00008 -0.00016 0.00227 0.00213 1.90924 A10 1.85223 0.00071 0.00387 0.00653 0.01049 1.86273 A11 1.90558 -0.00082 -0.00343 -0.01225 -0.01569 1.88989 A12 1.93288 -0.00001 0.00178 0.00167 0.00347 1.93635 A13 1.92282 0.00236 0.00233 -0.00201 -0.00004 1.92278 A14 1.90686 -0.00085 -0.00563 0.00281 -0.00270 1.90416 A15 1.91520 -0.00063 -0.00158 -0.01567 -0.01711 1.89809 A16 1.92118 -0.00035 0.00692 -0.00335 0.00367 1.92485 A17 1.92198 -0.00093 -0.00595 0.01604 0.01015 1.93214 A18 1.87516 0.00033 0.00389 0.00212 0.00583 1.88099 A19 1.96177 -0.00124 -0.00359 -0.00684 -0.01057 1.95120 A20 1.91261 -0.00178 0.00189 -0.00023 0.00162 1.91423 A21 1.90593 -0.00002 -0.00210 -0.00165 -0.00352 1.90240 A22 1.94630 0.00267 0.00771 -0.00984 -0.00207 1.94422 A23 1.88539 0.00111 -0.00415 0.02201 0.01796 1.90335 A24 1.84778 -0.00069 0.00002 -0.00272 -0.00280 1.84497 A25 1.96765 -0.00249 -0.00494 -0.00575 -0.01085 1.95680 A26 1.93309 -0.00138 -0.00375 -0.00446 -0.00815 1.92494 A27 1.89730 0.00088 0.00102 0.00078 0.00184 1.89914 A28 1.83773 0.00324 0.00676 0.01579 0.02265 1.86038 A29 1.89824 0.00126 -0.00013 0.00478 0.00472 1.90296 A30 1.92935 -0.00150 0.00117 -0.01111 -0.01005 1.91930 A31 1.94563 0.00157 0.00413 -0.00435 -0.00026 1.94537 A32 1.94593 -0.00131 -0.00253 -0.00843 -0.01087 1.93505 A33 1.89503 -0.00037 -0.00324 0.00251 -0.00069 1.89433 A34 1.84373 0.00039 0.00399 0.00688 0.01082 1.85456 A35 1.88116 -0.00021 0.00023 -0.00399 -0.00373 1.87743 A36 1.95159 0.00003 -0.00234 0.00749 0.00516 1.95675 A37 1.82926 0.00317 0.00570 0.02822 0.03392 1.86319 A38 1.88067 -0.00598 -0.00710 -0.01133 -0.01842 1.86224 A39 1.84183 0.00010 0.00270 -0.00000 0.00269 1.84452 A40 1.89156 -0.00065 -0.00129 -0.00469 -0.00597 1.88558 A41 1.80798 0.00211 0.01409 0.00586 0.01995 1.82794 A42 1.86612 -0.00226 0.00145 -0.00972 -0.00827 1.85785 D1 0.98318 0.00043 0.00052 0.02885 0.02917 1.01235 D2 3.03296 0.00146 0.00407 0.03788 0.04180 3.07476 D3 -1.11379 0.00084 0.00384 0.04294 0.04665 -1.06714 D4 -3.13850 -0.00033 -0.00287 0.01396 0.01108 -3.12742 D5 -1.08872 0.00069 0.00068 0.02299 0.02371 -1.06501 D6 1.04772 0.00007 0.00045 0.02805 0.02856 1.07628 D7 -1.06771 -0.00096 -0.00516 0.01793 0.01273 -1.05498 D8 0.98206 0.00007 -0.00162 0.02696 0.02536 1.00742 D9 3.11850 -0.00056 -0.00184 0.03202 0.03021 -3.13447 D10 -0.96962 -0.00065 -0.00216 -0.03884 -0.04085 -1.01047 D11 -3.08219 -0.00116 -0.00854 -0.03523 -0.04364 -3.12584 D12 1.14933 -0.00070 -0.00907 -0.03034 -0.03931 1.11002 D13 -3.09465 0.00087 0.00501 -0.02314 -0.01811 -3.11276 D14 1.07596 0.00036 -0.00138 -0.01953 -0.02090 1.05506 D15 -0.97570 0.00082 -0.00191 -0.01465 -0.01657 -0.99227 D16 1.08937 0.00046 0.00404 -0.03441 -0.03043 1.05894 D17 -1.02321 -0.00005 -0.00235 -0.03080 -0.03321 -1.05642 D18 -3.07487 0.00041 -0.00288 -0.02591 -0.02889 -3.10376 D19 -3.13071 0.00138 -0.01819 0.09855 0.08042 -3.05029 D20 -0.95730 -0.00050 -0.02229 0.06899 0.04665 -0.91065 D21 1.10879 0.00109 -0.01894 0.09072 0.07177 1.18056 D22 -0.95382 0.00010 0.00261 -0.01354 -0.01097 -0.96479 D23 1.10027 0.00166 0.00545 -0.00031 0.00512 1.10539 D24 -3.05991 -0.00049 0.00521 -0.01641 -0.01121 -3.07112 D25 -3.05510 0.00009 0.00370 -0.01974 -0.01608 -3.07118 D26 -1.00100 0.00165 0.00654 -0.00651 0.00000 -1.00100 D27 1.12200 -0.00050 0.00630 -0.02261 -0.01632 1.10568 D28 1.14407 0.00014 0.00125 -0.01892 -0.01769 1.12638 D29 -3.08502 0.00170 0.00409 -0.00569 -0.00161 -3.08663 D30 -0.96202 -0.00045 0.00385 -0.02179 -0.01793 -0.97995 D31 0.78152 -0.00066 0.00825 0.00537 0.01366 0.79518 D32 2.87727 0.00060 0.01055 0.00978 0.02031 2.89757 D33 -1.33988 0.00003 0.00969 -0.00013 0.00956 -1.33032 D34 0.92558 0.00001 0.00132 0.03473 0.03607 0.96166 D35 -1.24889 -0.00123 -0.00753 0.05257 0.04506 -1.20384 D36 3.01762 0.00060 -0.00740 0.05689 0.04948 3.06711 D37 3.02958 0.00024 0.00030 0.03479 0.03505 3.06463 D38 0.85510 -0.00100 -0.00855 0.05263 0.04403 0.89913 D39 -1.16157 0.00084 -0.00842 0.05694 0.04846 -1.11311 D40 -1.18932 -0.00013 0.00562 0.04515 0.05088 -1.13844 D41 2.91939 -0.00137 -0.00323 0.06299 0.05986 2.97925 D42 0.90272 0.00046 -0.00310 0.06731 0.06429 0.96701 D43 1.50428 0.00044 0.08288 -0.10870 -0.02595 1.47833 D44 -0.60929 -0.00172 0.07936 -0.10591 -0.02648 -0.63577 D45 -2.70220 -0.00059 0.08006 -0.12465 -0.04453 -2.74673 D46 -0.91042 0.00035 -0.00162 -0.00889 -0.01043 -0.92084 D47 1.14543 0.00101 0.00446 -0.00858 -0.00410 1.14133 D48 -2.98012 -0.00010 -0.00230 -0.00297 -0.00526 -2.98537 D49 1.24538 -0.00090 0.00403 -0.02173 -0.01764 1.22774 D50 -2.98197 -0.00025 0.01011 -0.02142 -0.01131 -2.99327 D51 -0.82433 -0.00135 0.00336 -0.01581 -0.01247 -0.83679 D52 -3.01434 0.00040 0.00579 -0.01734 -0.01140 -3.02574 D53 -0.95849 0.00105 0.01188 -0.01702 -0.00507 -0.96356 D54 1.19915 -0.00005 0.00512 -0.01142 -0.00623 1.19292 D55 1.59748 -0.00102 0.01870 -0.02586 -0.00731 1.59016 D56 -0.58596 -0.00001 0.01631 -0.00986 0.00656 -0.57940 D57 -2.63234 -0.00233 0.01720 -0.02942 -0.01218 -2.64451 D58 0.92418 -0.00060 -0.00044 -0.00176 -0.00221 0.92197 D59 -1.19230 -0.00014 -0.00233 0.00661 0.00433 -1.18797 D60 3.00216 -0.00027 -0.00184 -0.00375 -0.00555 2.99661 D61 -1.18529 0.00039 0.00266 -0.00332 -0.00067 -1.18597 D62 2.98142 0.00085 0.00076 0.00505 0.00587 2.98728 D63 0.89268 0.00072 0.00126 -0.00531 -0.00401 0.88867 D64 3.02973 -0.00022 -0.00236 -0.00118 -0.00364 3.02609 D65 0.91326 0.00024 -0.00425 0.00719 0.00290 0.91616 D66 -1.17548 0.00011 -0.00376 -0.00317 -0.00697 -1.18245 D67 0.98238 -0.00169 0.00384 0.00822 0.01218 0.99457 D68 3.11435 -0.00347 -0.00011 0.00856 0.00844 3.12279 D69 -1.12166 -0.00091 0.00425 0.01752 0.02167 -1.09999 D70 1.11164 -0.00096 0.00592 0.10283 0.10878 1.22042 D71 -3.05527 0.00045 0.01204 0.09711 0.10906 -2.94621 D72 -1.01358 0.00044 0.01344 0.10029 0.11379 -0.89979 Item Value Threshold Converged? Maximum Force 0.008005 0.002500 NO RMS Force 0.001755 0.001667 NO Maximum Displacement 0.110130 0.010000 NO RMS Displacement 0.028193 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523051 0.000000 3 C 1.531374 2.522851 0.000000 4 C 2.521962 2.964068 1.544223 0.000000 5 C 2.511628 1.533016 2.963824 2.543813 0.000000 6 C 2.958296 2.547345 2.554395 1.540648 1.537532 7 O 2.433750 1.431209 3.787215 4.252307 2.379370 8 O 2.952148 2.439606 3.555806 2.963877 1.439203 9 O 1.425625 2.381238 2.448198 3.795866 3.744867 10 O 3.568859 2.959219 3.018903 2.443467 2.371362 11 O 2.410459 3.764554 1.426669 2.438776 4.261335 12 O 3.004531 3.636865 2.436154 1.434658 3.073249 13 H 1.100222 2.138633 2.143304 2.735611 2.729518 14 H 2.154154 1.099435 2.768639 3.340269 2.148572 15 H 2.150842 2.779886 1.096205 2.187049 3.366269 16 H 3.467589 3.938510 2.166661 1.098054 3.483525 17 H 3.453818 2.153625 3.936718 3.483039 1.096973 18 H 3.905162 3.470936 3.487761 2.158571 2.143205 19 H 2.473885 1.948259 3.937658 4.707395 3.210705 20 H 3.213205 2.556847 4.150000 3.816302 1.954004 21 H 1.930391 3.211241 2.520462 3.960840 4.429099 22 H 4.291571 3.874231 3.449216 2.680172 3.216124 23 H 2.733795 4.066898 1.924106 2.382360 4.314104 24 H 2.907855 3.285850 2.832334 1.950701 2.577111 6 7 8 9 10 6 C 0.000000 7 O 3.764592 0.000000 8 O 2.387273 2.770889 0.000000 9 O 4.275084 2.820590 4.229895 0.000000 10 O 1.425519 4.237449 3.607870 4.613396 0.000000 11 O 3.804086 4.842615 4.557839 2.861910 4.335208 12 O 2.458557 4.633555 2.771489 4.302377 3.700333 13 H 3.284660 2.652152 2.587067 2.076588 4.229689 14 H 2.806402 2.093342 3.372880 2.640032 2.650138 15 H 2.852647 4.109591 4.283277 2.672687 2.763368 16 H 2.164224 5.286635 3.961923 4.600623 2.658428 17 H 2.160401 2.638949 2.086370 4.528462 2.546376 18 H 1.099453 4.513181 2.525528 5.279386 2.102592 19 H 4.460170 0.972219 3.570101 2.341340 4.860872 20 H 3.229905 2.346031 0.971322 4.280572 4.305519 21 H 4.747554 3.718512 4.784371 0.972019 5.144802 22 H 1.956029 5.185833 4.305628 5.335834 0.968868 23 H 3.843926 5.063708 4.315428 3.417436 4.644461 24 H 2.419461 4.063249 1.914694 4.262638 3.807422 11 12 13 14 15 11 O 0.000000 12 O 2.779547 0.000000 13 H 2.643285 2.649022 0.000000 14 H 4.075322 4.328299 3.051731 0.000000 15 H 2.047389 3.382578 3.047147 2.573414 0.000000 16 H 2.717214 2.029045 3.748706 4.121900 2.482166 17 H 5.291435 4.072607 3.739874 2.437343 4.149506 18 H 4.582278 2.613575 4.017664 3.813569 3.869166 19 H 4.809170 5.087584 2.739572 2.427836 4.209457 20 H 5.119605 3.607025 2.780564 3.538874 4.849695 21 H 2.408677 4.336364 2.338133 3.492035 2.821665 22 H 4.598195 3.924855 4.914684 3.562861 3.134769 23 H 0.978236 2.196184 2.580904 4.577696 2.801480 24 H 3.385343 0.976556 2.364319 4.138718 3.799926 16 17 18 19 20 16 H 0.000000 17 H 4.296195 0.000000 18 H 2.534158 2.512153 0.000000 19 H 5.719622 3.562319 5.298754 0.000000 20 H 4.857474 2.332094 3.432510 3.140692 0.000000 21 H 4.645693 5.311010 5.717817 3.231197 4.912465 22 H 2.490849 3.398011 2.301355 5.791621 5.090567 23 H 2.693070 5.393608 4.437593 5.116317 4.914865 24 H 2.787262 3.542887 2.497092 4.604208 2.712957 21 22 23 24 21 H 0.000000 22 H 5.755833 0.000000 23 H 2.982379 4.875725 0.000000 24 H 4.447513 4.203135 2.848315 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689874 1.019402 0.045316 2 6 0 -1.333200 -0.274330 -0.436425 3 6 0 0.756358 1.139343 -0.443698 4 6 0 1.584760 -0.069783 0.042499 5 6 0 -0.527709 -1.486985 0.043980 6 6 0 0.947749 -1.407102 -0.381048 7 8 0 -2.652872 -0.418288 0.098458 8 8 0 -0.538162 -1.555376 1.481519 9 8 0 -1.494759 2.101344 -0.417251 10 8 0 0.962838 -1.550178 -1.799288 11 8 0 1.317223 2.354259 0.051066 12 8 0 1.754536 0.001679 1.465282 13 1 0 -0.675726 1.006067 1.145366 14 1 0 -1.351255 -0.285779 -1.535652 15 1 0 0.754853 1.192992 -1.538588 16 1 0 2.595643 -0.004137 -0.381209 17 1 0 -0.972650 -2.396744 -0.377583 18 1 0 1.483065 -2.224450 0.123110 19 1 0 -3.094548 0.440977 -0.010154 20 1 0 -1.470307 -1.588437 1.752590 21 1 0 -1.016170 2.909969 -0.168455 22 1 0 1.881394 -1.682254 -2.077706 23 1 0 1.637788 2.132978 0.948407 24 1 0 1.008978 -0.491986 1.857837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0134911 0.9991193 0.7150694 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 853.6716378364 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.153321547 A.U. after 14 cycles Convg = 0.6119D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003966878 RMS 0.001048447 Step number 37 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.55D-01 RLast= 3.22D-01 DXMaxT set to 4.08D-01 Eigenvalues --- -3.24075 0.00033 0.00331 0.00553 0.00698 Eigenvalues --- 0.00939 0.00993 0.01191 0.02139 0.02308 Eigenvalues --- 0.02733 0.03343 0.04368 0.04729 0.04891 Eigenvalues --- 0.04962 0.05255 0.05641 0.05815 0.06113 Eigenvalues --- 0.06542 0.06732 0.07118 0.07194 0.07385 Eigenvalues --- 0.07718 0.08361 0.09625 0.11710 0.12639 Eigenvalues --- 0.13222 0.15334 0.15720 0.16028 0.16203 Eigenvalues --- 0.16540 0.17792 0.19122 0.19392 0.21779 Eigenvalues --- 0.22975 0.24300 0.26279 0.26674 0.29844 Eigenvalues --- 0.31239 0.31967 0.33977 0.34225 0.34338 Eigenvalues --- 0.34398 0.34872 0.35383 0.39731 0.41087 Eigenvalues --- 0.41252 0.42125 0.43604 0.45678 0.49529 Eigenvalues --- 0.51169 0.51496 0.51563 0.51680 0.54921 Eigenvalues --- 0.692881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.240752 Eigenvector: 1 R1 0.21862 R2 0.17249 R3 0.10847 R4 0.03268 R5 -0.16320 R6 -0.15177 R7 0.08234 R8 -0.17687 R9 0.06218 R10 -0.03092 R11 0.30215 R12 0.04242 R13 -0.00699 R14 -0.04529 R15 -0.20573 R16 0.02210 R17 -0.11579 R18 0.02654 R19 -0.08020 R20 -0.07195 R21 -0.02967 R22 -0.02575 R23 0.05249 R24 -0.12042 A1 0.03461 A2 -0.12956 A3 0.04050 A4 0.05319 A5 -0.01326 A6 0.01575 A7 0.05993 A8 0.09367 A9 -0.05864 A10 -0.10157 A11 0.05011 A12 -0.04349 A13 -0.04313 A14 0.05495 A15 0.03886 A16 0.05432 A17 -0.04920 A18 -0.05444 A19 -0.08534 A20 -0.05222 A21 -0.03705 A22 0.13651 A23 0.06979 A24 -0.03055 A25 -0.11148 A26 0.10240 A27 -0.02116 A28 -0.03814 A29 0.11856 A30 -0.04990 A31 0.18948 A32 -0.09352 A33 0.00701 A34 -0.03319 A35 -0.08419 A36 0.01890 A37 -0.07690 A38 -0.15973 A39 0.06826 A40 -0.07012 A41 0.07067 A42 0.12199 D1 0.01967 D2 -0.00951 D3 -0.04201 D4 0.02085 D5 -0.00834 D6 -0.04083 D7 -0.00957 D8 -0.03875 D9 -0.07125 D10 -0.01329 D11 -0.08850 D12 -0.07608 D13 0.09167 D14 0.01646 D15 0.02889 D16 0.04807 D17 -0.02715 D18 -0.01472 D19 -0.00170 D20 -0.01248 D21 0.01574 D22 0.09145 D23 0.03992 D24 0.02816 D25 0.00608 D26 -0.04544 D27 -0.05720 D28 0.08656 D29 0.03503 D30 0.02327 D31 -0.02155 D32 0.04196 D33 0.01854 D34 -0.06637 D35 -0.14412 D36 -0.05819 D37 0.00921 D38 -0.06854 D39 0.01739 D40 -0.05496 D41 -0.13270 D42 -0.04677 D43 -0.06735 D44 -0.08330 D45 -0.02163 D46 -0.03110 D47 -0.01163 D48 -0.04444 D49 -0.06112 D50 -0.04166 D51 -0.07446 D52 0.02303 D53 0.04250 D54 0.00969 D55 -0.00869 D56 0.04264 D57 -0.09518 D58 -0.03661 D59 -0.01060 D60 0.02903 D61 -0.07207 D62 -0.04606 D63 -0.00643 D64 -0.05448 D65 -0.02847 D66 0.01116 D67 -0.20037 D68 -0.29991 D69 -0.20719 D70 0.00104 D71 0.15679 D72 0.04528 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.57639 0.28876 -0.06864 -0.28024 0.48373 Cosine: 0.683 > 0.670 Length: 0.542 GDIIS step was calculated using 5 of the last 7 vectors. Maximum step size ( 0.408) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.03474785 RMS(Int)= 0.00256374 Iteration 2 RMS(Cart)= 0.00252532 RMS(Int)= 0.00003858 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00003787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003787 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87815 0.00052 0.00081 0.00132 0.00213 2.88028 R2 2.89388 0.00040 -0.00232 -0.00060 -0.00291 2.89097 R3 2.69404 -0.00193 0.00115 -0.00353 -0.00238 2.69167 R4 2.07912 -0.00019 -0.00153 0.00062 -0.00091 2.07821 R5 2.89698 -0.00114 -0.00099 0.00184 0.00086 2.89784 R6 2.70459 -0.00397 -0.00250 -0.00081 -0.00331 2.70128 R7 2.07763 -0.00006 -0.00034 -0.00056 -0.00089 2.07674 R8 2.91816 -0.00253 0.00342 -0.00895 -0.00555 2.91261 R9 2.69601 -0.00135 0.00024 -0.00376 -0.00351 2.69250 R10 2.07153 -0.00113 0.00046 -0.00035 0.00010 2.07163 R11 2.91140 0.00240 0.00325 -0.00033 0.00291 2.91431 R12 2.71111 -0.00243 -0.00312 -0.00272 -0.00584 2.70527 R13 2.07502 0.00003 0.00061 0.00259 0.00320 2.07822 R14 2.90551 -0.00062 -0.00385 0.00107 -0.00278 2.90273 R15 2.71970 -0.00395 0.00118 -0.00224 -0.00106 2.71864 R16 2.07298 0.00041 0.00031 0.00020 0.00052 2.07349 R17 2.69384 -0.00085 -0.00240 -0.00082 -0.00322 2.69062 R18 2.07767 0.00011 0.00014 0.00174 0.00188 2.07955 R19 1.83723 -0.00044 -0.00032 0.00005 -0.00027 1.83696 R20 1.83553 0.00065 0.00160 -0.00088 0.00072 1.83625 R21 1.83685 0.00041 -0.00029 0.00058 0.00028 1.83713 R22 1.83090 0.00056 0.00030 0.00092 0.00121 1.83211 R23 1.84860 -0.00214 -0.00340 -0.00273 -0.00613 1.84247 R24 1.84542 0.00094 0.00212 -0.00131 0.00080 1.84623 A1 1.94382 0.00004 0.00710 0.00378 0.01085 1.95467 A2 1.87921 -0.00055 -0.00447 -0.00382 -0.00822 1.87099 A3 1.88745 0.00042 0.00092 0.00259 0.00344 1.89089 A4 1.94996 0.00019 0.00440 0.00031 0.00475 1.95471 A5 1.88398 -0.00001 -0.00724 0.00133 -0.00592 1.87806 A6 1.91864 -0.00008 -0.00078 -0.00419 -0.00499 1.91365 A7 1.92929 0.00055 0.00112 0.00283 0.00391 1.93320 A8 1.93554 0.00042 -0.00295 -0.00396 -0.00689 1.92864 A9 1.90924 -0.00050 -0.00195 -0.00440 -0.00636 1.90289 A10 1.86273 -0.00066 -0.00291 0.00392 0.00102 1.86374 A11 1.88989 0.00034 0.00713 0.00109 0.00825 1.89814 A12 1.93635 -0.00015 -0.00018 0.00089 0.00065 1.93700 A13 1.92278 0.00041 -0.00102 0.00003 -0.00105 1.92173 A14 1.90416 0.00069 -0.01103 0.00389 -0.00714 1.89702 A15 1.89809 0.00028 0.00474 0.00239 0.00716 1.90525 A16 1.92485 0.00019 0.01122 0.00134 0.01257 1.93742 A17 1.93214 -0.00088 -0.00998 0.00257 -0.00738 1.92475 A18 1.88099 -0.00069 0.00619 -0.01038 -0.00427 1.87672 A19 1.95120 -0.00064 -0.00143 0.00089 -0.00053 1.95067 A20 1.91423 -0.00133 0.01312 -0.00735 0.00581 1.92004 A21 1.90240 -0.00010 -0.00295 -0.00167 -0.00451 1.89790 A22 1.94422 0.00229 -0.00084 0.00593 0.00520 1.94942 A23 1.90335 0.00016 -0.00691 0.00131 -0.00553 1.89782 A24 1.84497 -0.00039 -0.00164 0.00080 -0.00084 1.84413 A25 1.95680 -0.00073 -0.00022 -0.00541 -0.00565 1.95115 A26 1.92494 0.00043 -0.00126 -0.00082 -0.00208 1.92286 A27 1.89914 0.00014 0.00187 0.00426 0.00613 1.90527 A28 1.86038 -0.00023 -0.00027 0.00382 0.00356 1.86394 A29 1.90296 0.00056 -0.00202 -0.00030 -0.00229 1.90067 A30 1.91930 -0.00016 0.00186 -0.00163 0.00024 1.91954 A31 1.94537 0.00091 0.00037 -0.00010 0.00021 1.94558 A32 1.93505 0.00026 0.00586 0.00173 0.00758 1.94264 A33 1.89433 -0.00010 -0.00176 0.00059 -0.00116 1.89318 A34 1.85456 -0.00075 -0.00406 -0.00146 -0.00549 1.84907 A35 1.87743 0.00015 0.00139 0.00250 0.00390 1.88133 A36 1.95675 -0.00046 -0.00192 -0.00329 -0.00523 1.95152 A37 1.86319 -0.00345 -0.00834 0.00864 0.00031 1.86349 A38 1.86224 -0.00260 -0.00034 -0.00250 -0.00284 1.85940 A39 1.84452 -0.00063 0.00361 -0.00405 -0.00044 1.84409 A40 1.88558 -0.00021 0.00168 0.00155 0.00324 1.88882 A41 1.82794 -0.00136 0.01547 -0.00205 0.01342 1.84136 A42 1.85785 0.00203 0.00246 0.00528 0.00774 1.86559 D1 1.01235 -0.00020 -0.00915 -0.00759 -0.01670 0.99565 D2 3.07476 -0.00040 -0.01391 -0.00341 -0.01732 3.05744 D3 -1.06714 -0.00065 -0.01739 -0.00791 -0.02526 -1.09240 D4 -3.12742 -0.00031 -0.00210 -0.00738 -0.00948 -3.13690 D5 -1.06501 -0.00051 -0.00687 -0.00321 -0.01009 -1.07510 D6 1.07628 -0.00076 -0.01034 -0.00770 -0.01804 1.05824 D7 -1.05498 -0.00047 -0.00500 -0.01303 -0.01802 -1.07300 D8 1.00742 -0.00068 -0.00977 -0.00886 -0.01864 0.98879 D9 -3.13447 -0.00092 -0.01324 -0.01336 -0.02658 3.12214 D10 -1.01047 0.00008 0.00876 0.00790 0.01669 -0.99378 D11 -3.12584 -0.00085 0.00265 0.00373 0.00638 -3.11945 D12 1.11002 -0.00057 -0.00117 0.01262 0.01149 1.12151 D13 -3.11276 0.00062 0.00636 0.00995 0.01634 -3.09642 D14 1.05506 -0.00030 0.00025 0.00578 0.00603 1.06110 D15 -0.99227 -0.00003 -0.00357 0.01468 0.01114 -0.98113 D16 1.05894 0.00061 0.00940 0.01408 0.02351 1.08246 D17 -1.05642 -0.00032 0.00329 0.00991 0.01320 -1.04322 D18 -3.10376 -0.00004 -0.00053 0.01881 0.01831 -3.08544 D19 -3.05029 0.00059 -0.02979 0.03216 0.00239 -3.04791 D20 -0.91065 0.00039 -0.02112 0.03449 0.01336 -0.89729 D21 1.18056 0.00045 -0.02790 0.03357 0.00567 1.18623 D22 -0.96479 0.00038 0.00448 0.00301 0.00751 -0.95728 D23 1.10539 -0.00010 0.00321 0.00378 0.00699 1.11238 D24 -3.07112 0.00006 0.00591 0.00396 0.00987 -3.06124 D25 -3.07118 -0.00004 0.00919 0.00379 0.01300 -3.05817 D26 -1.00100 -0.00052 0.00792 0.00456 0.01248 -0.98852 D27 1.10568 -0.00036 0.01062 0.00473 0.01537 1.12104 D28 1.12638 0.00032 0.00723 -0.00000 0.00723 1.13361 D29 -3.08663 -0.00016 0.00595 0.00077 0.00671 -3.07992 D30 -0.97995 -0.00001 0.00865 0.00095 0.00960 -0.97035 D31 0.79518 -0.00053 -0.00758 -0.02040 -0.02794 0.76724 D32 2.89757 -0.00003 -0.00969 -0.01680 -0.02652 2.87105 D33 -1.33032 -0.00009 -0.00295 -0.01269 -0.01564 -1.34596 D34 0.96166 -0.00054 -0.00323 0.00050 -0.00275 0.95890 D35 -1.20384 -0.00207 -0.01090 -0.00242 -0.01333 -1.21717 D36 3.06711 -0.00082 -0.01453 0.00159 -0.01298 3.05413 D37 3.06463 0.00070 -0.01041 0.00624 -0.00422 3.06040 D38 0.89913 -0.00083 -0.01809 0.00331 -0.01480 0.88433 D39 -1.11311 0.00042 -0.02171 0.00732 -0.01445 -1.12756 D40 -1.13844 -0.00059 -0.00213 -0.00417 -0.00625 -1.14468 D41 2.97925 -0.00213 -0.00981 -0.00710 -0.01682 2.96243 D42 0.96701 -0.00087 -0.01343 -0.00309 -0.01647 0.95054 D43 1.47833 -0.00032 0.16836 -0.04336 0.12497 1.60330 D44 -0.63577 -0.00138 0.16985 -0.04674 0.12299 -0.51278 D45 -2.74673 0.00001 0.17129 -0.04421 0.12722 -2.61951 D46 -0.92084 0.00003 -0.00607 -0.00982 -0.01593 -0.93677 D47 1.14133 -0.00016 -0.00708 -0.01060 -0.01774 1.12360 D48 -2.98537 -0.00063 -0.00688 -0.01319 -0.02012 -3.00549 D49 1.22774 -0.00049 0.00944 -0.01438 -0.00490 1.22284 D50 -2.99327 -0.00067 0.00843 -0.01515 -0.00671 -2.99998 D51 -0.83679 -0.00115 0.00862 -0.01775 -0.00909 -0.84588 D52 -3.02574 0.00046 0.00283 -0.00917 -0.00630 -3.03204 D53 -0.96356 0.00027 0.00183 -0.00995 -0.00811 -0.97167 D54 1.19292 -0.00020 0.00202 -0.01254 -0.01049 1.18243 D55 1.59016 -0.00084 -0.02394 0.01856 -0.00550 1.58466 D56 -0.57940 -0.00067 -0.03142 0.01855 -0.01273 -0.59213 D57 -2.64451 -0.00185 -0.02168 0.01335 -0.00835 -2.65286 D58 0.92197 -0.00029 0.00529 0.00518 0.01043 0.93240 D59 -1.18797 -0.00065 0.00052 0.00406 0.00455 -1.18342 D60 2.99661 0.00021 0.00422 0.00739 0.01158 3.00819 D61 -1.18597 -0.00024 0.00712 0.00690 0.01401 -1.17196 D62 2.98728 -0.00060 0.00235 0.00577 0.00813 2.99541 D63 0.88867 0.00026 0.00605 0.00911 0.01516 0.90383 D64 3.02609 -0.00021 0.00610 0.00686 0.01296 3.03905 D65 0.91616 -0.00057 0.00133 0.00574 0.00708 0.92324 D66 -1.18245 0.00029 0.00503 0.00907 0.01411 -1.16834 D67 0.99457 -0.00191 -0.03924 -0.01217 -0.05141 0.94316 D68 3.12279 -0.00270 -0.04042 -0.01685 -0.05727 3.06551 D69 -1.09999 -0.00225 -0.04194 -0.01590 -0.05784 -1.15783 D70 1.22042 -0.00068 -0.05861 -0.12113 -0.17970 1.04072 D71 -2.94621 0.00010 -0.05733 -0.12118 -0.17855 -3.12476 D72 -0.89979 -0.00042 -0.05911 -0.12083 -0.17994 -1.07973 Item Value Threshold Converged? Maximum Force 0.003967 0.002500 NO RMS Force 0.001048 0.001667 YES Maximum Displacement 0.245701 0.010000 NO RMS Displacement 0.034837 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524180 0.000000 3 C 1.529834 2.531812 0.000000 4 C 2.517367 2.963113 1.541285 0.000000 5 C 2.516330 1.533473 2.971377 2.544051 0.000000 6 C 2.952282 2.541646 2.552778 1.542187 1.536059 7 O 2.427494 1.429457 3.786610 4.242751 2.379263 8 O 2.959032 2.437769 3.557282 2.958585 1.438644 9 O 1.424368 2.374005 2.449807 3.792456 3.742280 10 O 3.549412 2.943005 3.014730 2.449731 2.363952 11 O 2.401574 3.764627 1.424810 2.445412 4.265407 12 O 3.012206 3.638986 2.436180 1.431567 3.074434 13 H 1.099742 2.141822 2.137177 2.737365 2.746461 14 H 2.150119 1.098962 2.786335 3.352001 2.154750 15 H 2.154812 2.802232 1.096259 2.179139 3.380219 16 H 3.462405 3.937622 2.161993 1.099745 3.482539 17 H 3.460424 2.158747 3.946187 3.483287 1.097246 18 H 3.908046 3.470487 3.487405 2.159789 2.145579 19 H 2.454803 1.946830 3.927511 4.688152 3.207739 20 H 3.181753 2.529901 4.120664 3.792287 1.951834 21 H 1.929096 3.206085 2.517625 3.960004 4.430553 22 H 4.181947 3.813459 3.318953 2.608866 3.219816 23 H 2.793699 4.116930 1.929580 2.367540 4.350420 24 H 2.917539 3.291059 2.835337 1.953609 2.586212 6 7 8 9 10 6 C 0.000000 7 O 3.759048 0.000000 8 O 2.388789 2.762063 0.000000 9 O 4.262674 2.809665 4.234318 0.000000 10 O 1.423814 4.225935 3.604324 4.581312 0.000000 11 O 3.808262 4.826944 4.555240 2.859463 4.338485 12 O 2.461679 4.623168 2.768543 4.314950 3.704572 13 H 3.294396 2.639491 2.609017 2.071581 4.225410 14 H 2.810264 2.091909 3.374885 2.617463 2.642524 15 H 2.847253 4.128916 4.290117 2.677193 2.755105 16 H 2.162725 5.279003 3.957318 4.596363 2.666008 17 H 2.157620 2.652096 2.086262 4.526531 2.539192 18 H 1.100448 4.514662 2.538600 5.275865 2.098259 19 H 4.449587 0.972077 3.551725 2.321925 4.849254 20 H 3.228545 2.311525 0.971703 4.244335 4.299397 21 H 4.738730 3.707365 4.795060 0.972169 5.114815 22 H 1.957161 5.147749 4.321380 5.195768 0.969510 23 H 3.845275 5.115526 4.360364 3.491879 4.632070 24 H 2.434675 4.053303 1.916899 4.274029 3.820426 11 12 13 14 15 11 O 0.000000 12 O 2.787798 0.000000 13 H 2.621820 2.665361 0.000000 14 H 4.083941 4.339194 3.050223 0.000000 15 H 2.042720 3.376756 3.045856 2.608266 0.000000 16 H 2.729739 2.027017 3.750472 4.133875 2.463922 17 H 5.297241 4.071434 3.758263 2.446916 4.167406 18 H 4.590481 2.621833 4.041411 3.818237 3.859558 19 H 4.777729 5.063206 2.699980 2.432652 4.226455 20 H 5.077198 3.583780 2.755073 3.519437 4.832960 21 H 2.403398 4.356306 2.334648 3.471972 2.812960 22 H 4.469200 3.882967 4.838021 3.499593 2.967792 23 H 0.974994 2.205761 2.652312 4.620411 2.782189 24 H 3.386564 0.976982 2.383033 4.152320 3.803035 16 17 18 19 20 16 H 0.000000 17 H 4.293947 0.000000 18 H 2.527209 2.507252 0.000000 19 H 5.703616 3.577007 5.294310 0.000000 20 H 4.837957 2.351348 3.454667 3.089740 0.000000 21 H 4.643178 5.312123 5.719344 3.206248 4.879744 22 H 2.405577 3.441075 2.359349 5.729918 5.103733 23 H 2.643940 5.427104 4.437559 5.157644 4.935633 24 H 2.791521 3.550408 2.523042 4.578042 2.693579 21 22 23 24 21 H 0.000000 22 H 5.601932 0.000000 23 H 3.061138 4.731053 0.000000 24 H 4.465291 4.195702 2.877539 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514517 1.113759 -0.045070 2 6 0 1.361750 -0.060107 0.431751 3 6 0 -0.935171 1.004892 0.431317 4 6 0 -1.550764 -0.325600 -0.044495 5 6 0 0.759630 -1.390588 -0.036019 6 6 0 -0.706223 -1.537393 0.398954 7 8 0 2.677612 0.014724 -0.121654 8 8 0 0.776397 -1.464868 -1.472646 9 8 0 1.141993 2.303689 0.423078 10 8 0 -0.682881 -1.660468 1.817247 11 8 0 -1.667326 2.116826 -0.076258 12 8 0 -1.735202 -0.300125 -1.463902 13 1 0 0.504499 1.109143 -1.144757 14 1 0 1.395902 -0.054487 1.530167 15 1 0 -0.959834 1.065126 1.525642 16 1 0 -2.558939 -0.421773 0.384193 17 1 0 1.341103 -2.218333 0.389042 18 1 0 -1.111289 -2.439849 -0.083207 19 1 0 2.963194 0.940477 -0.041915 20 1 0 1.694080 -1.301715 -1.747323 21 1 0 0.541022 3.029147 0.182959 22 1 0 -1.594916 -1.770858 2.127016 23 1 0 -2.042243 1.816570 -0.924725 24 1 0 -0.919755 -0.661450 -1.862632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0154024 0.9991413 0.7177846 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.3006407295 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.153478992 A.U. after 14 cycles Convg = 0.8294D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003867206 RMS 0.000927754 Step number 38 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.55D-01 RLast= 4.08D-01 DXMaxT set to 4.08D-01 Eigenvalues --- -3.30878 0.00178 0.00345 0.00558 0.00687 Eigenvalues --- 0.00809 0.01002 0.01166 0.01964 0.02259 Eigenvalues --- 0.02767 0.03274 0.04124 0.04702 0.04885 Eigenvalues --- 0.04911 0.05186 0.05545 0.05730 0.05924 Eigenvalues --- 0.06373 0.06745 0.07023 0.07136 0.07298 Eigenvalues --- 0.07538 0.08245 0.09552 0.09821 0.11746 Eigenvalues --- 0.13275 0.13940 0.15709 0.16075 0.16301 Eigenvalues --- 0.16747 0.17793 0.18814 0.19324 0.20572 Eigenvalues --- 0.23008 0.24248 0.26509 0.26883 0.29794 Eigenvalues --- 0.31077 0.31991 0.33960 0.34210 0.34339 Eigenvalues --- 0.34393 0.34807 0.35347 0.39763 0.41188 Eigenvalues --- 0.41588 0.42133 0.42813 0.45333 0.49510 Eigenvalues --- 0.51171 0.51414 0.51564 0.51731 0.56009 Eigenvalues --- 0.684531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.308780 Eigenvector: 1 R1 0.21975 R2 0.17241 R3 0.11250 R4 0.03244 R5 -0.16433 R6 -0.15066 R7 0.08312 R8 -0.17317 R9 0.06603 R10 -0.03033 R11 0.30291 R12 0.04627 R13 -0.00783 R14 -0.04510 R15 -0.20273 R16 0.02197 R17 -0.11689 R18 0.02651 R19 -0.08099 R20 -0.07262 R21 -0.03028 R22 -0.02663 R23 0.05521 R24 -0.12054 A1 0.03520 A2 -0.13123 A3 0.04093 A4 0.05503 A5 -0.01462 A6 0.01621 A7 0.06023 A8 0.09420 A9 -0.05942 A10 -0.10179 A11 0.05041 A12 -0.04314 A13 -0.04509 A14 0.05531 A15 0.03862 A16 0.05478 A17 -0.04808 A18 -0.05384 A19 -0.08448 A20 -0.05137 A21 -0.03771 A22 0.13541 A23 0.06923 A24 -0.03014 A25 -0.11129 A26 0.10294 A27 -0.02184 A28 -0.03873 A29 0.11889 A30 -0.05000 A31 0.19032 A32 -0.09414 A33 0.00677 A34 -0.03332 A35 -0.08552 A36 0.01933 A37 -0.07606 A38 -0.15662 A39 0.07030 A40 -0.07037 A41 0.07376 A42 0.12162 D1 0.01959 D2 -0.00950 D3 -0.04185 D4 0.02083 D5 -0.00826 D6 -0.04061 D7 -0.00958 D8 -0.03868 D9 -0.07102 D10 -0.01403 D11 -0.08891 D12 -0.07713 D13 0.09141 D14 0.01653 D15 0.02831 D16 0.04753 D17 -0.02735 D18 -0.01556 D19 -0.00288 D20 -0.01387 D21 0.01364 D22 0.09216 D23 0.04039 D24 0.02904 D25 0.00620 D26 -0.04557 D27 -0.05692 D28 0.08752 D29 0.03575 D30 0.02440 D31 -0.02128 D32 0.04309 D33 0.01910 D34 -0.06746 D35 -0.14415 D36 -0.05876 D37 0.00768 D38 -0.06902 D39 0.01638 D40 -0.05555 D41 -0.13225 D42 -0.04685 D43 -0.06610 D44 -0.08072 D45 -0.02027 D46 -0.03185 D47 -0.01125 D48 -0.04417 D49 -0.06106 D50 -0.04046 D51 -0.07338 D52 0.02216 D53 0.04276 D54 0.00984 D55 -0.00497 D56 0.04486 D57 -0.09184 D58 -0.03648 D59 -0.00973 D60 0.02936 D61 -0.07254 D62 -0.04579 D63 -0.00670 D64 -0.05508 D65 -0.02833 D66 0.01076 D67 -0.19894 D68 -0.29811 D69 -0.20544 D70 0.00212 D71 0.15874 D72 0.04652 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.31644 0.07877 -0.01402 0.06363 0.00539 DIIS coeff's: -0.45021 Cosine: 0.958 > 0.620 Length: 1.641 GDIIS step was calculated using 6 of the last 8 vectors. Maximum step size ( 0.408) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.02899502 RMS(Int)= 0.00382847 Iteration 2 RMS(Cart)= 0.00379030 RMS(Int)= 0.00007131 Iteration 3 RMS(Cart)= 0.00005259 RMS(Int)= 0.00004497 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88028 0.00056 -0.00251 0.00197 -0.00056 2.87972 R2 2.89097 0.00075 0.00252 -0.00109 0.00141 2.89237 R3 2.69167 -0.00041 -0.00088 -0.00089 -0.00177 2.68989 R4 2.07821 0.00017 0.00053 0.00007 0.00060 2.07881 R5 2.89784 -0.00138 0.00192 -0.00278 -0.00091 2.89693 R6 2.70128 -0.00246 0.00519 -0.00524 -0.00006 2.70123 R7 2.07674 -0.00008 -0.00013 -0.00100 -0.00113 2.07560 R8 2.91261 -0.00113 0.00014 -0.00292 -0.00274 2.90987 R9 2.69250 0.00004 -0.00025 -0.00145 -0.00170 2.69080 R10 2.07163 -0.00066 -0.00261 0.00103 -0.00158 2.07005 R11 2.91431 0.00133 -0.00428 -0.00131 -0.00557 2.90875 R12 2.70527 -0.00275 0.00962 -0.00548 0.00414 2.70941 R13 2.07822 -0.00025 -0.00289 0.00166 -0.00122 2.07699 R14 2.90273 0.00000 -0.00093 0.00151 0.00060 2.90333 R15 2.71864 -0.00387 0.00660 -0.00507 0.00154 2.72018 R16 2.07349 0.00031 -0.00098 0.00037 -0.00061 2.07289 R17 2.69062 -0.00032 0.00100 0.00096 0.00196 2.69258 R18 2.07955 -0.00016 -0.00060 -0.00008 -0.00068 2.07886 R19 1.83696 -0.00021 0.00012 -0.00110 -0.00098 1.83598 R20 1.83625 0.00084 -0.00058 0.00022 -0.00036 1.83590 R21 1.83713 0.00038 0.00074 0.00080 0.00155 1.83868 R22 1.83211 0.00032 -0.00027 0.00072 0.00045 1.83256 R23 1.84247 0.00008 0.00491 -0.00162 0.00329 1.84576 R24 1.84623 0.00085 0.00092 -0.00026 0.00065 1.84688 A1 1.95467 -0.00011 -0.00408 -0.00223 -0.00631 1.94837 A2 1.87099 0.00028 0.00702 0.00407 0.01104 1.88203 A3 1.89089 0.00004 -0.00282 -0.00017 -0.00295 1.88794 A4 1.95471 -0.00036 -0.00373 -0.00184 -0.00550 1.94921 A5 1.87806 0.00010 0.00323 0.00126 0.00446 1.88252 A6 1.91365 0.00006 0.00030 -0.00111 -0.00080 1.91284 A7 1.93320 0.00019 -0.00133 -0.00034 -0.00167 1.93154 A8 1.92864 0.00070 0.00399 -0.00141 0.00255 1.93119 A9 1.90289 0.00005 0.00021 0.00278 0.00301 1.90590 A10 1.86374 -0.00062 0.00003 -0.00519 -0.00514 1.85860 A11 1.89814 -0.00004 -0.00227 0.00123 -0.00106 1.89707 A12 1.93700 -0.00031 -0.00078 0.00284 0.00206 1.93907 A13 1.92173 0.00062 -0.00130 0.00563 0.00437 1.92611 A14 1.89702 0.00092 0.01326 0.00053 0.01381 1.91084 A15 1.90525 -0.00006 -0.00168 -0.00496 -0.00667 1.89859 A16 1.93742 -0.00079 -0.01301 0.00217 -0.01089 1.92653 A17 1.92475 -0.00059 0.01251 -0.00248 0.01001 1.93476 A18 1.87672 -0.00010 -0.00990 -0.00115 -0.01091 1.86581 A19 1.95067 -0.00086 0.00392 -0.00186 0.00202 1.95269 A20 1.92004 -0.00138 -0.01221 0.00324 -0.00902 1.91102 A21 1.89790 0.00049 0.00349 0.00105 0.00434 1.90224 A22 1.94942 0.00205 -0.00405 0.00202 -0.00213 1.94729 A23 1.89782 0.00022 0.00854 -0.00166 0.00681 1.90463 A24 1.84413 -0.00050 0.00099 -0.00292 -0.00187 1.84226 A25 1.95115 -0.00010 0.00305 -0.00056 0.00248 1.95363 A26 1.92286 0.00039 0.00345 -0.00371 -0.00030 1.92256 A27 1.90527 -0.00037 -0.00096 0.00131 0.00036 1.90563 A28 1.86394 -0.00048 -0.00458 0.00134 -0.00324 1.86071 A29 1.90067 0.00063 0.00163 -0.00044 0.00116 1.90183 A30 1.91954 -0.00006 -0.00269 0.00214 -0.00054 1.91900 A31 1.94558 0.00095 -0.00406 -0.00046 -0.00445 1.94113 A32 1.94264 -0.00012 -0.00127 0.00169 0.00035 1.94299 A33 1.89318 -0.00014 0.00391 -0.00063 0.00327 1.89644 A34 1.84907 -0.00052 -0.00083 0.00067 -0.00019 1.84888 A35 1.88133 0.00014 -0.00028 0.00271 0.00241 1.88375 A36 1.95152 -0.00028 0.00240 -0.00396 -0.00155 1.94997 A37 1.86349 -0.00356 0.00398 -0.00700 -0.00301 1.86048 A38 1.85940 -0.00303 0.00490 -0.00848 -0.00358 1.85582 A39 1.84409 -0.00009 -0.00624 0.00206 -0.00418 1.83990 A40 1.88882 -0.00072 0.00022 -0.00291 -0.00268 1.88614 A41 1.84136 -0.00205 -0.02264 -0.00116 -0.02381 1.81755 A42 1.86559 -0.00024 -0.00129 -0.00212 -0.00341 1.86218 D1 0.99565 -0.00019 0.00412 -0.00200 0.00210 0.99775 D2 3.05744 -0.00039 0.00583 -0.00954 -0.00371 3.05373 D3 -1.09240 -0.00030 0.00761 -0.00507 0.00253 -1.08987 D4 -3.13690 -0.00051 0.00171 -0.00292 -0.00126 -3.13815 D5 -1.07510 -0.00071 0.00342 -0.01046 -0.00706 -1.08217 D6 1.05824 -0.00062 0.00520 -0.00599 -0.00083 1.05742 D7 -1.07300 -0.00027 0.00438 -0.00212 0.00223 -1.07077 D8 0.98879 -0.00047 0.00609 -0.00965 -0.00358 0.98521 D9 3.12214 -0.00038 0.00787 -0.00519 0.00266 3.12480 D10 -0.99378 -0.00008 -0.00350 0.00370 0.00018 -0.99360 D11 -3.11945 -0.00009 0.00483 -0.00284 0.00196 -3.11749 D12 1.12151 -0.00046 0.01007 0.00100 0.01103 1.13254 D13 -3.09642 -0.00012 -0.00703 0.00132 -0.00573 -3.10215 D14 1.06110 -0.00013 0.00130 -0.00521 -0.00395 1.05715 D15 -0.98113 -0.00050 0.00654 -0.00138 0.00512 -0.97601 D16 1.08246 -0.00004 -0.00728 0.00298 -0.00431 1.07815 D17 -1.04322 -0.00005 0.00105 -0.00355 -0.00253 -1.04574 D18 -3.08544 -0.00041 0.00629 0.00029 0.00654 -3.07890 D19 -3.04791 0.00028 0.04620 0.02708 0.07328 -2.97463 D20 -0.89729 0.00011 0.04352 0.02591 0.06943 -0.82786 D21 1.18623 0.00004 0.04540 0.02559 0.07099 1.25721 D22 -0.95728 0.00036 -0.00407 -0.00422 -0.00830 -0.96558 D23 1.11238 -0.00005 -0.00562 -0.00534 -0.01097 1.10141 D24 -3.06124 -0.00012 -0.00740 -0.00418 -0.01159 -3.07283 D25 -3.05817 -0.00023 -0.00816 0.00089 -0.00729 -3.06546 D26 -0.98852 -0.00064 -0.00971 -0.00024 -0.00996 -0.99848 D27 1.12104 -0.00070 -0.01149 0.00092 -0.01058 1.11046 D28 1.13361 0.00051 -0.00603 -0.00022 -0.00628 1.12734 D29 -3.07992 0.00010 -0.00759 -0.00134 -0.00894 -3.08886 D30 -0.97035 0.00004 -0.00937 -0.00019 -0.00957 -0.97992 D31 0.76724 0.00002 -0.00736 0.01922 0.01185 0.77909 D32 2.87105 0.00028 -0.00669 0.01483 0.00815 2.87920 D33 -1.34596 -0.00031 -0.00983 0.01476 0.00492 -1.34104 D34 0.95890 -0.00064 0.00286 -0.00256 0.00032 0.95922 D35 -1.21717 -0.00166 0.01445 -0.00623 0.00824 -1.20893 D36 3.05413 -0.00059 0.01806 -0.00510 0.01298 3.06711 D37 3.06040 0.00041 0.01013 0.00322 0.01339 3.07380 D38 0.88433 -0.00061 0.02172 -0.00044 0.02131 0.90564 D39 -1.12756 0.00047 0.02533 0.00068 0.02606 -1.10150 D40 -1.14468 -0.00059 -0.00219 0.00158 -0.00071 -1.14539 D41 2.96243 -0.00161 0.00941 -0.00209 0.00721 2.96964 D42 0.95054 -0.00053 0.01301 -0.00097 0.01196 0.96250 D43 1.60330 -0.00162 -0.18434 -0.02489 -0.20919 1.39411 D44 -0.51278 -0.00251 -0.18329 -0.03360 -0.21675 -0.72953 D45 -2.61951 -0.00125 -0.18448 -0.03112 -0.21578 -2.83529 D46 -0.93677 0.00065 0.00252 0.00088 0.00341 -0.93336 D47 1.12360 0.00053 -0.00205 0.00253 0.00052 1.12411 D48 -3.00549 -0.00001 0.00278 -0.00178 0.00105 -3.00444 D49 1.22284 -0.00027 -0.01368 0.00524 -0.00846 1.21437 D50 -2.99998 -0.00039 -0.01825 0.00689 -0.01136 -3.01134 D51 -0.84588 -0.00092 -0.01342 0.00258 -0.01083 -0.85671 D52 -3.03204 0.00042 -0.00956 0.00183 -0.00782 -3.03986 D53 -0.97167 0.00030 -0.01413 0.00348 -0.01071 -0.98238 D54 1.18243 -0.00023 -0.00929 -0.00083 -0.01018 1.17225 D55 1.58466 -0.00126 0.00132 -0.01742 -0.01596 1.56870 D56 -0.59213 -0.00061 0.00851 -0.01884 -0.01047 -0.60260 D57 -2.65286 -0.00165 -0.00022 -0.01617 -0.01639 -2.66925 D58 0.93240 -0.00026 -0.00241 0.00489 0.00250 0.93490 D59 -1.18342 -0.00032 0.00205 0.00268 0.00473 -1.17869 D60 3.00819 0.00021 -0.00017 0.00556 0.00540 3.01359 D61 -1.17196 -0.00037 -0.00541 0.00892 0.00350 -1.16846 D62 2.99541 -0.00043 -0.00095 0.00670 0.00572 3.00113 D63 0.90383 0.00010 -0.00317 0.00958 0.00640 0.91023 D64 3.03905 -0.00037 -0.00056 0.00588 0.00532 3.04437 D65 0.92324 -0.00043 0.00390 0.00366 0.00754 0.93078 D66 -1.16834 0.00010 0.00168 0.00654 0.00822 -1.16012 D67 0.94316 -0.00199 0.01574 -0.00345 0.01228 0.95544 D68 3.06551 -0.00218 0.01859 -0.00546 0.01312 3.07863 D69 -1.15783 -0.00173 0.01642 -0.00408 0.01236 -1.14547 D70 1.04072 -0.00016 0.00144 -0.04661 -0.04520 0.99552 D71 -3.12476 0.00060 -0.00479 -0.04577 -0.05052 3.10790 D72 -1.07973 0.00031 -0.00434 -0.04421 -0.04856 -1.12829 Item Value Threshold Converged? Maximum Force 0.003867 0.002500 NO RMS Force 0.000928 0.001667 YES Maximum Displacement 0.194534 0.010000 NO RMS Displacement 0.030497 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523884 0.000000 3 C 1.530578 2.526785 0.000000 4 C 2.520627 2.960677 1.539835 0.000000 5 C 2.514242 1.532991 2.963367 2.538017 0.000000 6 C 2.957479 2.543644 2.550879 1.539242 1.536377 7 O 2.429364 1.429427 3.784786 4.240674 2.374306 8 O 2.950352 2.437772 3.542533 2.947273 1.439458 9 O 1.423429 2.382628 2.445124 3.790656 3.746324 10 O 3.554664 2.942981 3.014713 2.448392 2.364857 11 O 2.413291 3.768492 1.423910 2.434314 4.259435 12 O 3.003149 3.628243 2.429027 1.433756 3.061627 13 H 1.100059 2.139602 2.141402 2.743744 2.740586 14 H 2.151632 1.098362 2.781037 3.346227 2.153097 15 H 2.149933 2.795277 1.095424 2.184485 3.377831 16 H 3.466744 3.939201 2.163460 1.099098 3.481072 17 H 3.459032 2.158353 3.941099 3.478571 1.096924 18 H 3.913559 3.472934 3.486432 2.159376 2.147403 19 H 2.459261 1.944376 3.929796 4.690185 3.203085 20 H 3.177785 2.532307 4.111612 3.785071 1.949955 21 H 1.925957 3.207030 2.479814 3.931809 4.424601 22 H 4.160728 3.797774 3.285756 2.586580 3.219662 23 H 2.687107 4.030112 1.913364 2.403507 4.290488 24 H 2.894404 3.268843 2.818381 1.953437 2.567510 6 7 8 9 10 6 C 0.000000 7 O 3.757464 0.000000 8 O 2.386819 2.761573 0.000000 9 O 4.268161 2.827428 4.231216 0.000000 10 O 1.424853 4.221882 3.604653 4.588000 0.000000 11 O 3.799342 4.840050 4.542450 2.866100 4.329731 12 O 2.459207 4.611113 2.744792 4.300608 3.705242 13 H 3.298422 2.637794 2.594133 2.070436 4.229545 14 H 2.808482 2.092866 3.374264 2.630313 2.638406 15 H 2.854544 4.122938 4.281427 2.663038 2.765216 16 H 2.164710 5.279656 3.946076 4.594767 2.674796 17 H 2.158516 2.641330 2.086339 4.534143 2.544120 18 H 1.100088 4.512728 2.540641 5.281334 2.097810 19 H 4.449674 0.971560 3.552112 2.343560 4.844564 20 H 3.225979 2.313467 0.971515 4.248958 4.298050 21 H 4.718719 3.739610 4.796884 0.972988 5.083493 22 H 1.956449 5.133377 4.321500 5.169157 0.969749 23 H 3.852021 5.001384 4.268138 3.363556 4.660194 24 H 2.432647 4.028191 1.888418 4.247583 3.818261 11 12 13 14 15 11 O 0.000000 12 O 2.775371 0.000000 13 H 2.641648 2.657390 0.000000 14 H 4.085263 4.327914 3.049758 0.000000 15 H 2.033345 3.376463 3.044771 2.600765 0.000000 16 H 2.708386 2.027010 3.755021 4.134515 2.478795 17 H 5.292973 4.058736 3.750102 2.448900 4.170099 18 H 4.580702 2.625277 4.046340 3.816103 3.867955 19 H 4.800030 5.056553 2.704746 2.429472 4.219480 20 H 5.075255 3.563868 2.744369 3.521469 4.826779 21 H 2.382119 4.333987 2.358192 3.460632 2.747564 22 H 4.420116 3.873301 4.821062 3.477508 2.940508 23 H 0.976735 2.207656 2.517691 4.557336 2.795158 24 H 3.371352 0.977328 2.358600 4.130531 3.791880 16 17 18 19 20 16 H 0.000000 17 H 4.296086 0.000000 18 H 2.528449 2.506917 0.000000 19 H 5.707789 3.565919 5.294590 0.000000 20 H 4.830188 2.343988 3.453134 3.093584 0.000000 21 H 4.604073 5.308554 5.702993 3.252759 4.900325 22 H 2.392273 3.455950 2.374099 5.709675 5.101984 23 H 2.738835 5.373472 4.459470 5.036530 4.825324 24 H 2.792829 3.531831 2.534209 4.556922 2.666672 21 22 23 24 21 H 0.000000 22 H 5.527664 0.000000 23 H 2.918869 4.762503 0.000000 24 H 4.442211 4.190474 2.824120 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450639 1.143660 -0.045372 2 6 0 1.361710 0.020763 0.435534 3 6 0 -0.990534 0.943560 0.429655 4 6 0 -1.526374 -0.419984 -0.044387 5 6 0 0.838851 -1.340417 -0.037614 6 6 0 -0.615230 -1.579350 0.397147 7 8 0 2.673152 0.165158 -0.114494 8 8 0 0.854332 -1.405112 -1.475534 9 8 0 0.992127 2.374510 0.421478 10 8 0 -0.583985 -1.702248 1.816346 11 8 0 -1.806207 1.998051 -0.070591 12 8 0 -1.698893 -0.397710 -1.467552 13 1 0 0.447503 1.135562 -1.145397 14 1 0 1.390819 0.024406 1.533504 15 1 0 -1.014539 1.013401 1.522587 16 1 0 -2.531891 -0.573494 0.372009 17 1 0 1.470705 -2.134111 0.379582 18 1 0 -0.964921 -2.504714 -0.084113 19 1 0 2.909493 1.103363 -0.025924 20 1 0 1.762976 -1.196223 -1.748615 21 1 0 0.312203 3.044407 0.232673 22 1 0 -1.494264 -1.823879 2.127810 23 1 0 -1.992228 1.738432 -0.993633 24 1 0 -0.854425 -0.697723 -1.857468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0170824 1.0005338 0.7200166 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 855.0556810811 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.153817656 A.U. after 12 cycles Convg = 0.4533D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003772608 RMS 0.000833555 Step number 39 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.19D-01 RLast= 4.08D-01 DXMaxT set to 5.77D-01 Eigenvalues --- -3.38345 0.00209 0.00472 0.00567 0.00717 Eigenvalues --- 0.00888 0.01091 0.01161 0.01814 0.02251 Eigenvalues --- 0.02769 0.03334 0.04324 0.04709 0.04905 Eigenvalues --- 0.04993 0.05289 0.05636 0.05882 0.06228 Eigenvalues --- 0.06436 0.06764 0.07125 0.07226 0.07460 Eigenvalues --- 0.07769 0.08393 0.09758 0.11742 0.12786 Eigenvalues --- 0.13295 0.15113 0.15555 0.16072 0.16296 Eigenvalues --- 0.17270 0.17749 0.19149 0.19521 0.21788 Eigenvalues --- 0.22968 0.24273 0.26571 0.27284 0.29426 Eigenvalues --- 0.31227 0.31691 0.33994 0.34180 0.34346 Eigenvalues --- 0.34403 0.34846 0.35145 0.39442 0.40770 Eigenvalues --- 0.41579 0.41967 0.42695 0.43763 0.49537 Eigenvalues --- 0.50746 0.51197 0.51567 0.51742 0.54649 Eigenvalues --- 0.651051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.383451 Eigenvector: 1 R1 0.21941 R2 0.17371 R3 0.11716 R4 0.03105 R5 -0.16278 R6 -0.14592 R7 0.08408 R8 -0.16556 R9 0.07217 R10 -0.03189 R11 0.30341 R12 0.05726 R13 -0.01148 R14 -0.05026 R15 -0.19613 R16 0.02182 R17 -0.11924 R18 0.02596 R19 -0.08123 R20 -0.07273 R21 -0.03126 R22 -0.02799 R23 0.05936 R24 -0.11787 A1 0.03837 A2 -0.13250 A3 0.03977 A4 0.05358 A5 -0.01566 A6 0.01785 A7 0.05872 A8 0.09702 A9 -0.06014 A10 -0.10265 A11 0.05172 A12 -0.04415 A13 -0.04940 A14 0.05863 A15 0.03985 A16 0.05404 A17 -0.04664 A18 -0.05499 A19 -0.08458 A20 -0.05123 A21 -0.03694 A22 0.13554 A23 0.06827 A24 -0.03026 A25 -0.10839 A26 0.10577 A27 -0.02390 A28 -0.04424 A29 0.11936 A30 -0.04860 A31 0.19090 A32 -0.09448 A33 0.00747 A34 -0.03391 A35 -0.08691 A36 0.02017 A37 -0.07600 A38 -0.14815 A39 0.07048 A40 -0.07016 A41 0.07356 A42 0.12693 D1 0.02005 D2 -0.00969 D3 -0.04183 D4 0.02139 D5 -0.00835 D6 -0.04049 D7 -0.00839 D8 -0.03814 D9 -0.07028 D10 -0.01461 D11 -0.08848 D12 -0.07773 D13 0.09112 D14 0.01725 D15 0.02800 D16 0.04667 D17 -0.02720 D18 -0.01644 D19 -0.00659 D20 -0.01461 D21 0.01152 D22 0.09478 D23 0.04001 D24 0.03085 D25 0.00710 D26 -0.04767 D27 -0.05683 D28 0.08910 D29 0.03433 D30 0.02517 D31 -0.01997 D32 0.04304 D33 0.01997 D34 -0.06747 D35 -0.14520 D36 -0.06086 D37 0.00906 D38 -0.06867 D39 0.01568 D40 -0.05420 D41 -0.13193 D42 -0.04758 D43 -0.06361 D44 -0.07527 D45 -0.01612 D46 -0.03203 D47 -0.01199 D48 -0.04399 D49 -0.06098 D50 -0.04095 D51 -0.07295 D52 0.02264 D53 0.04267 D54 0.01067 D55 -0.00250 D56 0.04814 D57 -0.08744 D58 -0.03752 D59 -0.00999 D60 0.02929 D61 -0.07547 D62 -0.04794 D63 -0.00866 D64 -0.05647 D65 -0.02894 D66 0.01034 D67 -0.19892 D68 -0.29642 D69 -0.20550 D70 0.00521 D71 0.16212 D72 0.04839 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.07097 -0.41265 -0.04098 -0.10870 0.05060 DIIS coeff's: -0.60086 1.04162 Cosine: 0.661 > 0.560 Length: 2.800 GDIIS step was calculated using 7 of the last 9 vectors. Maximum step size ( 0.577) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.03102113 RMS(Int)= 0.01637458 Iteration 2 RMS(Cart)= 0.01569873 RMS(Int)= 0.00090506 Iteration 3 RMS(Cart)= 0.00086751 RMS(Int)= 0.00008362 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00008361 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008361 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87972 0.00075 0.00187 -0.00209 -0.00020 2.87952 R2 2.89237 0.00115 -0.00483 0.00108 -0.00372 2.88865 R3 2.68989 -0.00025 -0.00008 -0.00115 -0.00123 2.68866 R4 2.07881 0.00035 -0.00094 0.00033 -0.00060 2.07821 R5 2.89693 -0.00095 -0.00062 0.00070 0.00017 2.89710 R6 2.70123 -0.00179 -0.00375 0.00058 -0.00317 2.69805 R7 2.07560 0.00021 -0.00060 -0.00012 -0.00072 2.07488 R8 2.90987 -0.00062 0.00163 0.00129 0.00283 2.91270 R9 2.69080 0.00076 0.00053 0.00302 0.00355 2.69435 R10 2.07005 -0.00039 0.00381 -0.00031 0.00350 2.07355 R11 2.90875 0.00277 0.00388 0.00057 0.00443 2.91317 R12 2.70941 -0.00271 -0.01199 -0.00177 -0.01376 2.69565 R13 2.07699 -0.00020 0.00323 -0.00081 0.00242 2.07942 R14 2.90333 0.00054 0.00074 0.00122 0.00194 2.90527 R15 2.72018 -0.00377 -0.00660 -0.00054 -0.00714 2.71304 R16 2.07289 0.00045 0.00094 0.00039 0.00133 2.07421 R17 2.69258 -0.00051 0.00010 0.00013 0.00023 2.69281 R18 2.07886 -0.00002 -0.00017 -0.00010 -0.00027 2.07860 R19 1.83598 0.00029 0.00000 0.00082 0.00082 1.83680 R20 1.83590 0.00107 0.00108 0.00174 0.00283 1.83873 R21 1.83868 -0.00003 -0.00066 0.00029 -0.00037 1.83831 R22 1.83256 0.00021 0.00038 0.00014 0.00052 1.83308 R23 1.84576 -0.00032 -0.00646 -0.00085 -0.00732 1.83844 R24 1.84688 0.00076 -0.00080 0.00210 0.00130 1.84818 A1 1.94837 0.00003 -0.00132 -0.00111 -0.00240 1.94597 A2 1.88203 -0.00069 -0.00463 0.00195 -0.00263 1.87941 A3 1.88794 0.00026 0.00472 -0.00214 0.00249 1.89042 A4 1.94921 0.00006 0.00435 -0.00157 0.00271 1.95192 A5 1.88252 0.00025 -0.00301 0.00206 -0.00092 1.88160 A6 1.91284 0.00010 0.00009 0.00077 0.00084 1.91368 A7 1.93154 0.00057 0.00118 -0.00156 -0.00044 1.93109 A8 1.93119 0.00066 -0.00347 0.00208 -0.00139 1.92981 A9 1.90590 -0.00049 -0.00056 -0.00060 -0.00113 1.90477 A10 1.85860 -0.00050 -0.00108 0.00035 -0.00074 1.85786 A11 1.89707 0.00012 0.00103 0.00138 0.00246 1.89953 A12 1.93907 -0.00036 0.00298 -0.00166 0.00133 1.94040 A13 1.92611 0.00047 -0.00032 0.00099 0.00046 1.92656 A14 1.91084 0.00052 -0.01722 0.00209 -0.01527 1.89557 A15 1.89859 -0.00020 -0.00139 -0.00070 -0.00197 1.89662 A16 1.92653 -0.00015 0.01648 0.00104 0.01768 1.94421 A17 1.93476 -0.00051 -0.01349 -0.00286 -0.01626 1.91851 A18 1.86581 -0.00014 0.01608 -0.00059 0.01532 1.88113 A19 1.95269 -0.00129 -0.00688 -0.00053 -0.00743 1.94526 A20 1.91102 -0.00083 0.02155 -0.00049 0.02110 1.93212 A21 1.90224 0.00017 -0.00327 -0.00144 -0.00442 1.89781 A22 1.94729 0.00208 0.00028 0.00057 0.00110 1.94839 A23 1.90463 0.00046 -0.00770 -0.00023 -0.00783 1.89680 A24 1.84226 -0.00056 -0.00493 0.00222 -0.00280 1.83946 A25 1.95363 -0.00060 -0.00012 0.00328 0.00312 1.95675 A26 1.92256 0.00021 -0.00593 0.00046 -0.00549 1.91707 A27 1.90563 -0.00026 0.00142 -0.00355 -0.00212 1.90352 A28 1.86071 0.00035 0.00320 0.00022 0.00345 1.86415 A29 1.90183 0.00081 -0.00028 -0.00045 -0.00073 1.90109 A30 1.91900 -0.00050 0.00184 0.00013 0.00195 1.92096 A31 1.94113 0.00136 0.00000 -0.00023 -0.00023 1.94090 A32 1.94299 -0.00034 0.00478 0.00143 0.00620 1.94919 A33 1.89644 -0.00008 -0.00457 -0.00081 -0.00540 1.89105 A34 1.84888 -0.00070 -0.00048 -0.00075 -0.00124 1.84765 A35 1.88375 -0.00005 0.00146 0.00118 0.00268 1.88643 A36 1.94997 -0.00016 -0.00111 -0.00080 -0.00194 1.94803 A37 1.86048 -0.00212 -0.00217 -0.00090 -0.00307 1.85741 A38 1.85582 -0.00213 -0.00891 -0.00116 -0.01007 1.84575 A39 1.83990 0.00029 0.00478 -0.00200 0.00278 1.84269 A40 1.88614 -0.00033 -0.00089 0.00102 0.00013 1.88627 A41 1.81755 0.00097 0.02875 0.00903 0.03778 1.85533 A42 1.86218 0.00028 0.00103 -0.00241 -0.00138 1.86080 D1 0.99775 0.00007 -0.00132 0.00160 0.00029 0.99804 D2 3.05373 0.00022 -0.00410 0.00236 -0.00176 3.05197 D3 -1.08987 -0.00012 -0.00297 0.00124 -0.00175 -1.09162 D4 -3.13815 -0.00030 0.00006 0.00026 0.00036 -3.13779 D5 -1.08217 -0.00015 -0.00272 0.00102 -0.00169 -1.08386 D6 1.05742 -0.00049 -0.00159 -0.00010 -0.00168 1.05574 D7 -1.07077 -0.00041 0.00013 0.00108 0.00127 -1.06950 D8 0.98521 -0.00026 -0.00265 0.00183 -0.00078 0.98443 D9 3.12480 -0.00061 -0.00152 0.00071 -0.00077 3.12402 D10 -0.99360 -0.00042 -0.00836 -0.00396 -0.01225 -1.00585 D11 -3.11749 -0.00087 -0.01739 -0.00726 -0.02455 3.14115 D12 1.13254 -0.00089 -0.02608 -0.00732 -0.03329 1.09924 D13 -3.10215 0.00039 -0.00452 -0.00459 -0.00909 -3.11124 D14 1.05715 -0.00006 -0.01355 -0.00789 -0.02139 1.03576 D15 -0.97601 -0.00007 -0.02224 -0.00795 -0.03014 -1.00614 D16 1.07815 0.00007 -0.00527 -0.00593 -0.01118 1.06697 D17 -1.04574 -0.00038 -0.01430 -0.00923 -0.02348 -1.06922 D18 -3.07890 -0.00039 -0.02299 -0.00930 -0.03222 -3.11112 D19 -2.97463 0.00008 -0.02845 0.00514 -0.02339 -2.99802 D20 -0.82786 -0.00031 -0.03058 0.00408 -0.02645 -0.85431 D21 1.25721 0.00011 -0.03153 0.00616 -0.02533 1.23188 D22 -0.96558 0.00064 0.00530 0.00053 0.00583 -0.95975 D23 1.10141 0.00083 0.00534 0.00318 0.00850 1.10991 D24 -3.07283 0.00018 0.00480 0.00138 0.00617 -3.06666 D25 -3.06546 -0.00017 0.00951 -0.00132 0.00820 -3.05726 D26 -0.99848 0.00002 0.00955 0.00134 0.01088 -0.98760 D27 1.11046 -0.00063 0.00901 -0.00046 0.00855 1.11901 D28 1.12734 0.00046 0.00600 -0.00029 0.00572 1.13306 D29 -3.08886 0.00065 0.00604 0.00237 0.00840 -3.08046 D30 -0.97992 0.00000 0.00551 0.00056 0.00607 -0.97385 D31 0.77909 -0.00037 0.00426 -0.00584 -0.00155 0.77754 D32 2.87920 0.00038 0.00306 -0.00634 -0.00331 2.87589 D33 -1.34104 0.00004 0.00529 -0.00537 -0.00007 -1.34112 D34 0.95922 -0.00056 0.01176 0.00030 0.01207 0.97129 D35 -1.20893 -0.00172 0.00018 0.00029 0.00049 -1.20844 D36 3.06711 -0.00069 -0.00389 -0.00130 -0.00526 3.06185 D37 3.07380 0.00030 0.00061 0.00425 0.00487 3.07866 D38 0.90564 -0.00086 -0.01097 0.00424 -0.00672 0.89893 D39 -1.10150 0.00017 -0.01504 0.00266 -0.01246 -1.11397 D40 -1.14539 -0.00028 0.02214 0.00239 0.02474 -1.12065 D41 2.96964 -0.00144 0.01056 0.00238 0.01315 2.98280 D42 0.96250 -0.00042 0.00648 0.00080 0.00741 0.96990 D43 1.39411 0.00071 0.31249 -0.00242 0.31000 1.70410 D44 -0.72953 -0.00012 0.31418 -0.00570 0.30819 -0.42134 D45 -2.83529 0.00067 0.31010 -0.00247 0.30800 -2.52729 D46 -0.93336 0.00043 -0.00749 0.00483 -0.00262 -0.93598 D47 1.12411 0.00021 -0.00490 0.00466 -0.00030 1.12381 D48 -3.00444 -0.00028 -0.00639 0.00403 -0.00239 -3.00684 D49 1.21437 -0.00007 0.01591 0.00423 0.02026 1.23463 D50 -3.01134 -0.00029 0.01850 0.00406 0.02257 -2.98876 D51 -0.85671 -0.00077 0.01702 0.00343 0.02048 -0.83623 D52 -3.03986 0.00074 0.00543 0.00713 0.01272 -3.02713 D53 -0.98238 0.00052 0.00803 0.00696 0.01504 -0.96735 D54 1.17225 0.00003 0.00654 0.00633 0.01295 1.18519 D55 1.56870 -0.00076 -0.05825 -0.00820 -0.06667 1.50203 D56 -0.60260 0.00004 -0.06601 -0.00757 -0.07333 -0.67593 D57 -2.66925 -0.00128 -0.05389 -0.00893 -0.06286 -2.73211 D58 0.93490 -0.00045 0.00070 -0.00365 -0.00295 0.93195 D59 -1.17869 -0.00037 -0.00479 -0.00478 -0.00957 -1.18825 D60 3.01359 0.00022 -0.00399 -0.00404 -0.00801 3.00558 D61 -1.16846 -0.00059 0.00603 -0.00627 -0.00026 -1.16873 D62 3.00113 -0.00051 0.00053 -0.00740 -0.00688 2.99425 D63 0.91023 0.00008 0.00134 -0.00666 -0.00532 0.90491 D64 3.04437 -0.00062 0.00222 -0.00630 -0.00410 3.04027 D65 0.93078 -0.00054 -0.00327 -0.00744 -0.01072 0.92006 D66 -1.16012 0.00006 -0.00247 -0.00670 -0.00916 -1.16929 D67 0.95544 -0.00200 -0.06698 -0.00905 -0.07601 0.87943 D68 3.07863 -0.00239 -0.06860 -0.00468 -0.07329 3.00534 D69 -1.14547 -0.00149 -0.06610 -0.00503 -0.07114 -1.21662 D70 0.99552 -0.00011 -0.01257 -0.01607 -0.02860 0.96692 D71 3.10790 0.00091 -0.01008 -0.01601 -0.02613 3.08177 D72 -1.12829 0.00034 -0.00920 -0.01547 -0.02467 -1.15296 Item Value Threshold Converged? Maximum Force 0.003773 0.002500 NO RMS Force 0.000834 0.001667 YES Maximum Displacement 0.300340 0.010000 NO RMS Displacement 0.044574 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523777 0.000000 3 C 1.528610 2.523011 0.000000 4 C 2.520646 2.964588 1.541334 0.000000 5 C 2.513842 1.533080 2.959209 2.540596 0.000000 6 C 2.957848 2.547243 2.547629 1.541584 1.537404 7 O 2.426753 1.427749 3.779144 4.239485 2.372407 8 O 2.947081 2.430132 3.542292 2.951168 1.435681 9 O 1.422778 2.379746 2.445176 3.791923 3.743970 10 O 3.561757 2.951728 3.015859 2.455620 2.364686 11 O 2.400091 3.758859 1.425788 2.451928 4.262956 12 O 3.020670 3.644331 2.442344 1.426475 3.072783 13 H 1.099739 2.141124 2.138761 2.737102 2.741506 14 H 2.150427 1.097980 2.776834 3.354878 2.154710 15 H 2.148123 2.774262 1.097276 2.175387 3.347825 16 H 3.465160 3.938879 2.162443 1.100380 3.480319 17 H 3.458164 2.157390 3.934710 3.481403 1.097625 18 H 3.912044 3.476357 3.482318 2.157305 2.150202 19 H 2.452965 1.941110 3.921469 4.686004 3.200286 20 H 3.115585 2.482676 4.062767 3.759918 1.940742 21 H 1.927178 3.207422 2.493844 3.941265 4.426059 22 H 4.152732 3.797158 3.269621 2.582886 3.219622 23 H 2.848096 4.163132 1.938578 2.366136 4.390323 24 H 2.871369 3.266245 2.799733 1.946589 2.586570 6 7 8 9 10 6 C 0.000000 7 O 3.757815 0.000000 8 O 2.387739 2.746045 0.000000 9 O 4.268905 2.822806 4.224178 0.000000 10 O 1.424973 4.228988 3.602730 4.597409 0.000000 11 O 3.809863 4.825235 4.556281 2.839790 4.338040 12 O 2.456174 4.624401 2.766265 4.318456 3.702813 13 H 3.295680 2.637016 2.593667 2.070228 4.232825 14 H 2.817156 2.092040 3.368227 2.625153 2.654653 15 H 2.825012 4.105325 4.260200 2.675643 2.735934 16 H 2.161911 5.276258 3.952915 4.594143 2.670548 17 H 2.159394 2.642309 2.084980 4.530375 2.538531 18 H 1.099947 4.512649 2.543439 5.280226 2.096459 19 H 4.448566 0.971994 3.536362 2.335010 4.852444 20 H 3.220616 2.255604 0.973011 4.177445 4.290865 21 H 4.727556 3.730483 4.790231 0.972794 5.105263 22 H 1.956843 5.133485 4.322348 5.161622 0.970026 23 H 3.856011 5.180485 4.419968 3.527037 4.625431 24 H 2.451470 4.019129 1.919213 4.219386 3.834467 11 12 13 14 15 11 O 0.000000 12 O 2.814359 0.000000 13 H 2.635071 2.673909 0.000000 14 H 4.070243 4.343176 3.049795 0.000000 15 H 2.047534 3.378933 3.043721 2.575870 0.000000 16 H 2.731239 2.019652 3.750496 4.136457 2.466069 17 H 5.293569 4.068830 3.752774 2.447227 4.132795 18 H 4.594819 2.611265 4.040627 3.825739 3.839596 19 H 4.775237 5.067947 2.699851 2.426812 4.206910 20 H 5.029624 3.560365 2.682384 3.480341 4.762453 21 H 2.362414 4.354190 2.350194 3.464160 2.789820 22 H 4.412532 3.858863 4.810891 3.482715 2.894976 23 H 0.972863 2.251935 2.740900 4.644239 2.774015 24 H 3.362611 0.978014 2.324768 4.131871 3.768807 16 17 18 19 20 16 H 0.000000 17 H 4.293739 0.000000 18 H 2.525220 2.513420 0.000000 19 H 5.701564 3.566334 5.292658 0.000000 20 H 4.812122 2.362555 3.468124 3.026561 0.000000 21 H 4.615837 5.309039 5.708189 3.236609 4.823832 22 H 2.376064 3.456986 2.381681 5.707136 5.095831 23 H 2.598203 5.463339 4.447127 5.225762 4.962174 24 H 2.796581 3.559503 2.561998 4.536401 2.663749 21 22 23 24 21 H 0.000000 22 H 5.532669 0.000000 23 H 3.078026 4.656092 0.000000 24 H 4.407714 4.201548 2.901149 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532783 1.107159 -0.049897 2 6 0 1.360804 -0.075608 0.437277 3 6 0 -0.916871 1.009578 0.425106 4 6 0 -1.552727 -0.308550 -0.058563 5 6 0 0.742327 -1.397865 -0.031186 6 6 0 -0.729299 -1.530939 0.393336 7 8 0 2.677063 -0.027354 -0.113724 8 8 0 0.768702 -1.467186 -1.464950 9 8 0 1.162671 2.295756 0.413541 10 8 0 -0.715121 -1.660693 1.812318 11 8 0 -1.632681 2.142070 -0.062693 12 8 0 -1.735110 -0.291144 -1.473223 13 1 0 0.527858 1.095944 -1.149567 14 1 0 1.389706 -0.066989 1.534843 15 1 0 -0.930774 1.051180 1.521505 16 1 0 -2.564916 -0.389190 0.365472 17 1 0 1.313091 -2.232089 0.396690 18 1 0 -1.144809 -2.426686 -0.091300 19 1 0 2.976356 0.893628 -0.030141 20 1 0 1.682871 -1.256174 -1.722866 21 1 0 0.545321 3.017582 0.203362 22 1 0 -1.634229 -1.692327 2.120845 23 1 0 -2.092691 1.848263 -0.868007 24 1 0 -0.894075 -0.597378 -1.867420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0156658 1.0011398 0.7176812 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.7787385348 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.153231646 A.U. after 12 cycles Convg = 0.4585D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003170814 RMS 0.000772619 Step number 40 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.19D+00 RLast= 5.77D-01 DXMaxT set to 2.88D-01 Eigenvalues --- -3.47959 0.00298 0.00549 0.00706 0.00827 Eigenvalues --- 0.00891 0.01075 0.01137 0.01672 0.02194 Eigenvalues --- 0.02731 0.03244 0.04219 0.04738 0.04915 Eigenvalues --- 0.04991 0.05288 0.05638 0.05840 0.06195 Eigenvalues --- 0.06413 0.06710 0.07143 0.07225 0.07424 Eigenvalues --- 0.07698 0.08344 0.09759 0.11696 0.12394 Eigenvalues --- 0.13280 0.14631 0.15593 0.16084 0.16264 Eigenvalues --- 0.16990 0.17749 0.19017 0.19487 0.21761 Eigenvalues --- 0.22954 0.24215 0.26556 0.26876 0.28586 Eigenvalues --- 0.31104 0.31749 0.33982 0.34197 0.34345 Eigenvalues --- 0.34391 0.34876 0.35067 0.37172 0.41252 Eigenvalues --- 0.41595 0.41924 0.42480 0.43667 0.49678 Eigenvalues --- 0.50268 0.51215 0.51569 0.51672 0.53662 Eigenvalues --- 0.636731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.479587 Eigenvector: 1 R1 0.22195 R2 0.17479 R3 0.12232 R4 0.03062 R5 -0.16303 R6 -0.14034 R7 0.08579 R8 -0.16500 R9 0.07269 R10 -0.03182 R11 0.30191 R12 0.07042 R13 -0.01228 R14 -0.05425 R15 -0.18582 R16 0.02084 R17 -0.12085 R18 0.02646 R19 -0.08358 R20 -0.07724 R21 -0.03238 R22 -0.02991 R23 0.06416 R24 -0.12204 A1 0.03967 A2 -0.13383 A3 0.03981 A4 0.05481 A5 -0.01726 A6 0.01828 A7 0.05803 A8 0.09770 A9 -0.06016 A10 -0.10331 A11 0.05290 A12 -0.04440 A13 -0.05262 A14 0.05906 A15 0.04017 A16 0.05498 A17 -0.04528 A18 -0.05505 A19 -0.08325 A20 -0.04864 A21 -0.03894 A22 0.13186 A23 0.06828 A24 -0.02737 A25 -0.10869 A26 0.10919 A27 -0.02441 A28 -0.04802 A29 0.11972 A30 -0.04817 A31 0.19129 A32 -0.09610 A33 0.00816 A34 -0.03304 A35 -0.08895 A36 0.02145 A37 -0.06996 A38 -0.14277 A39 0.07142 A40 -0.07066 A41 0.07135 A42 0.12900 D1 0.01988 D2 -0.01096 D3 -0.04299 D4 0.02296 D5 -0.00788 D6 -0.03990 D7 -0.00735 D8 -0.03819 D9 -0.07021 D10 -0.01411 D11 -0.08757 D12 -0.07666 D13 0.09165 D14 0.01819 D15 0.02909 D16 0.04688 D17 -0.02658 D18 -0.01568 D19 -0.00787 D20 -0.01458 D21 0.01087 D22 0.09510 D23 0.03830 D24 0.03114 D25 0.00743 D26 -0.04937 D27 -0.05653 D28 0.08985 D29 0.03305 D30 0.02589 D31 -0.01923 D32 0.04287 D33 0.02034 D34 -0.06807 D35 -0.14241 D36 -0.05997 D37 0.00751 D38 -0.06683 D39 0.01561 D40 -0.05582 D41 -0.13016 D42 -0.04772 D43 -0.06635 D44 -0.07526 D45 -0.01716 D46 -0.03501 D47 -0.01350 D48 -0.04405 D49 -0.06256 D50 -0.04105 D51 -0.07160 D52 0.02023 D53 0.04174 D54 0.01119 D55 0.00134 D56 0.04910 D57 -0.08489 D58 -0.03699 D59 -0.00863 D60 0.02973 D61 -0.07618 D62 -0.04782 D63 -0.00947 D64 -0.05625 D65 -0.02788 D66 0.01047 D67 -0.19762 D68 -0.29535 D69 -0.20609 D70 0.00607 D71 0.16319 D72 0.04838 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.58105 0.88923 -0.56458 -0.06248 -0.05114 DIIS coeff's: 0.03423 0.03198 0.14171 Cosine: 0.954 > 0.490 Length: 0.829 GDIIS step was calculated using 8 of the last 10 vectors. Maximum step size ( 0.288) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.02266679 RMS(Int)= 0.00179349 Iteration 2 RMS(Cart)= 0.00175057 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00002357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87952 0.00083 -0.00015 -0.00155 -0.00169 2.87783 R2 2.88865 0.00121 0.00060 0.00073 0.00134 2.88999 R3 2.68866 -0.00002 -0.00068 -0.00112 -0.00180 2.68687 R4 2.07821 0.00025 0.00031 0.00041 0.00073 2.07893 R5 2.89710 -0.00039 -0.00061 0.00149 0.00089 2.89799 R6 2.69805 -0.00044 -0.00084 0.00152 0.00068 2.69873 R7 2.07488 0.00042 -0.00041 0.00017 -0.00023 2.07465 R8 2.91270 -0.00143 -0.00284 0.00217 -0.00068 2.91202 R9 2.69435 -0.00062 -0.00206 -0.00022 -0.00228 2.69207 R10 2.07355 -0.00084 -0.00132 -0.00054 -0.00187 2.07168 R11 2.91317 0.00203 -0.00353 0.00226 -0.00129 2.91188 R12 2.69565 -0.00096 0.00305 -0.00150 0.00155 2.69720 R13 2.07942 -0.00038 -0.00045 -0.00056 -0.00101 2.07840 R14 2.90527 -0.00014 -0.00009 0.00038 0.00028 2.90555 R15 2.71304 -0.00129 -0.00038 -0.00016 -0.00054 2.71251 R16 2.07421 0.00024 -0.00032 0.00041 0.00009 2.07430 R17 2.69281 -0.00072 0.00083 -0.00038 0.00045 2.69326 R18 2.07860 0.00000 -0.00004 -0.00003 -0.00007 2.07853 R19 1.83680 0.00004 -0.00066 0.00117 0.00051 1.83731 R20 1.83873 0.00062 -0.00124 0.00190 0.00066 1.83939 R21 1.83831 0.00000 0.00071 -0.00014 0.00057 1.83888 R22 1.83308 -0.00005 0.00024 0.00005 0.00029 1.83337 R23 1.83844 0.00108 0.00247 0.00027 0.00273 1.84118 R24 1.84818 0.00038 -0.00057 0.00171 0.00113 1.84931 A1 1.94597 0.00017 -0.00024 0.00069 0.00047 1.94644 A2 1.87941 -0.00036 0.00451 -0.00078 0.00371 1.88312 A3 1.89042 0.00013 -0.00156 -0.00183 -0.00339 1.88703 A4 1.95192 -0.00001 -0.00358 0.00009 -0.00351 1.94841 A5 1.88160 0.00005 0.00152 0.00110 0.00263 1.88423 A6 1.91368 0.00002 -0.00067 0.00066 0.00000 1.91369 A7 1.93109 0.00017 -0.00009 -0.00200 -0.00208 1.92901 A8 1.92981 0.00061 0.00047 0.00084 0.00129 1.93110 A9 1.90477 -0.00009 0.00188 -0.00060 0.00129 1.90607 A10 1.85786 -0.00037 -0.00160 0.00286 0.00125 1.85911 A11 1.89953 0.00016 -0.00207 0.00113 -0.00093 1.89860 A12 1.94040 -0.00048 0.00127 -0.00220 -0.00092 1.93948 A13 1.92656 0.00042 0.00298 0.00094 0.00388 1.93045 A14 1.89557 0.00070 0.00939 -0.00024 0.00911 1.90468 A15 1.89662 0.00038 -0.00168 0.00221 0.00055 1.89717 A16 1.94421 -0.00044 -0.00901 -0.00027 -0.00932 1.93490 A17 1.91851 -0.00085 0.00647 -0.00215 0.00436 1.92286 A18 1.88113 -0.00019 -0.00822 -0.00042 -0.00868 1.87245 A19 1.94526 -0.00082 0.00294 -0.00052 0.00247 1.94773 A20 1.93212 -0.00087 -0.01059 0.00067 -0.00990 1.92222 A21 1.89781 -0.00006 0.00349 -0.00244 0.00114 1.89895 A22 1.94839 0.00153 0.00240 -0.00057 0.00184 1.95023 A23 1.89680 0.00075 0.00161 0.00041 0.00207 1.89887 A24 1.83946 -0.00051 0.00009 0.00254 0.00257 1.84204 A25 1.95675 -0.00064 -0.00040 0.00148 0.00108 1.95783 A26 1.91707 0.00042 0.00085 -0.00053 0.00031 1.91738 A27 1.90352 -0.00018 0.00091 -0.00243 -0.00152 1.90200 A28 1.86415 0.00011 -0.00292 0.00295 0.00004 1.86419 A29 1.90109 0.00066 0.00046 -0.00066 -0.00020 1.90089 A30 1.92096 -0.00036 0.00105 -0.00073 0.00033 1.92128 A31 1.94090 0.00132 -0.00015 0.00077 0.00062 1.94152 A32 1.94919 -0.00050 -0.00222 0.00041 -0.00179 1.94740 A33 1.89105 -0.00011 0.00182 -0.00034 0.00148 1.89253 A34 1.84765 -0.00037 0.00138 -0.00076 0.00062 1.84827 A35 1.88643 -0.00031 0.00058 -0.00002 0.00055 1.88698 A36 1.94803 -0.00000 -0.00142 -0.00006 -0.00147 1.94657 A37 1.85741 -0.00158 -0.00165 0.00092 -0.00074 1.85668 A38 1.84575 -0.00148 0.00062 -0.00031 0.00031 1.84606 A39 1.84269 0.00003 -0.00205 -0.00063 -0.00269 1.84000 A40 1.88627 -0.00025 -0.00151 0.00180 0.00029 1.88656 A41 1.85533 -0.00304 -0.02087 -0.00016 -0.02103 1.83430 A42 1.86080 0.00013 0.00047 -0.00023 0.00023 1.86103 D1 0.99804 -0.00006 -0.00142 0.00205 0.00064 0.99868 D2 3.05197 -0.00003 -0.00317 0.00486 0.00169 3.05366 D3 -1.09162 -0.00030 -0.00001 0.00226 0.00225 -1.08937 D4 -3.13779 -0.00020 -0.00301 0.00207 -0.00092 -3.13871 D5 -1.08386 -0.00018 -0.00476 0.00488 0.00013 -1.08373 D6 1.05574 -0.00045 -0.00160 0.00228 0.00068 1.05642 D7 -1.06950 -0.00030 -0.00218 0.00144 -0.00073 -1.07023 D8 0.98443 -0.00028 -0.00393 0.00425 0.00032 0.98475 D9 3.12402 -0.00055 -0.00077 0.00165 0.00088 3.12490 D10 -1.00585 -0.00004 0.00649 -0.00144 0.00506 -1.00079 D11 3.14115 -0.00022 0.00971 -0.00153 0.00817 -3.13387 D12 1.09924 -0.00059 0.01527 -0.00211 0.01319 1.11243 D13 -3.11124 0.00030 0.00339 -0.00098 0.00241 -3.10883 D14 1.03576 0.00013 0.00661 -0.00107 0.00552 1.04128 D15 -1.00614 -0.00024 0.01218 -0.00166 0.01053 -0.99561 D16 1.06697 0.00025 0.00541 -0.00258 0.00283 1.06980 D17 -1.06922 0.00008 0.00862 -0.00268 0.00594 -1.06328 D18 -3.11112 -0.00030 0.01419 -0.00326 0.01096 -3.10017 D19 -2.99802 -0.00019 0.02209 -0.00202 0.02005 -2.97797 D20 -0.85431 -0.00023 0.02255 -0.00163 0.02093 -0.83338 D21 1.23188 -0.00015 0.02173 0.00025 0.02199 1.25387 D22 -0.95975 0.00039 -0.00327 -0.00125 -0.00452 -0.96427 D23 1.10991 0.00039 -0.00661 0.00303 -0.00358 1.10633 D24 -3.06666 0.00009 -0.00421 0.00029 -0.00393 -3.07059 D25 -3.05726 -0.00022 -0.00279 -0.00287 -0.00567 -3.06293 D26 -0.98760 -0.00021 -0.00613 0.00141 -0.00473 -0.99233 D27 1.11901 -0.00051 -0.00374 -0.00134 -0.00508 1.11393 D28 1.13306 0.00047 -0.00229 -0.00248 -0.00478 1.12828 D29 -3.08046 0.00048 -0.00563 0.00179 -0.00384 -3.08430 D30 -0.97385 0.00018 -0.00324 -0.00095 -0.00419 -0.97805 D31 0.77754 -0.00017 0.01070 -0.00982 0.00088 0.77842 D32 2.87589 0.00015 0.00988 -0.01003 -0.00015 2.87574 D33 -1.34112 -0.00014 0.00713 -0.00815 -0.00102 -1.34214 D34 0.97129 -0.00090 -0.00667 -0.00326 -0.00993 0.96137 D35 -1.20844 -0.00164 -0.00416 -0.00264 -0.00680 -1.21524 D36 3.06185 -0.00051 -0.00040 -0.00466 -0.00509 3.05676 D37 3.07866 -0.00003 0.00111 -0.00312 -0.00202 3.07664 D38 0.89893 -0.00077 0.00362 -0.00249 0.00111 0.90003 D39 -1.11397 0.00036 0.00738 -0.00451 0.00282 -1.11115 D40 -1.12065 -0.00110 -0.01074 -0.00522 -0.01589 -1.13655 D41 2.98280 -0.00184 -0.00823 -0.00460 -0.01277 2.97003 D42 0.96990 -0.00071 -0.00447 -0.00661 -0.01106 0.95885 D43 1.70410 -0.00246 -0.15416 -0.00309 -0.15725 1.54685 D44 -0.42134 -0.00317 -0.15816 -0.00392 -0.16220 -0.58354 D45 -2.52729 -0.00173 -0.15578 -0.00084 -0.15650 -2.68379 D46 -0.93598 0.00029 0.00374 0.00449 0.00822 -0.92776 D47 1.12381 0.00036 0.00395 0.00431 0.00825 1.13206 D48 -3.00684 -0.00004 0.00200 0.00428 0.00625 -3.00059 D49 1.23463 -0.00031 -0.00607 0.00456 -0.00151 1.23312 D50 -2.98876 -0.00024 -0.00586 0.00438 -0.00149 -2.99025 D51 -0.83623 -0.00065 -0.00782 0.00434 -0.00348 -0.83971 D52 -3.02713 0.00038 -0.00367 0.00757 0.00393 -3.02320 D53 -0.96735 0.00046 -0.00346 0.00739 0.00396 -0.96339 D54 1.18519 0.00005 -0.00541 0.00735 0.00196 1.18716 D55 1.50203 -0.00017 0.02240 -0.00751 0.01486 1.51689 D56 -0.67593 0.00041 0.02452 -0.00692 0.01764 -0.65829 D57 -2.73211 -0.00098 0.02129 -0.00862 0.01266 -2.71946 D58 0.93195 -0.00016 0.00117 -0.00114 0.00003 0.93198 D59 -1.18825 -0.00007 0.00305 -0.00160 0.00145 -1.18680 D60 3.00558 0.00029 0.00366 -0.00111 0.00255 3.00814 D61 -1.16873 -0.00036 0.00226 -0.00326 -0.00102 -1.16974 D62 2.99425 -0.00028 0.00414 -0.00373 0.00041 2.99466 D63 0.90491 0.00008 0.00476 -0.00324 0.00151 0.90641 D64 3.04027 -0.00035 0.00239 -0.00369 -0.00132 3.03895 D65 0.92006 -0.00026 0.00426 -0.00416 0.00011 0.92017 D66 -1.16929 0.00010 0.00488 -0.00367 0.00120 -1.16808 D67 0.87943 -0.00140 0.03205 -0.00605 0.02600 0.90543 D68 3.00534 -0.00186 0.03027 -0.00276 0.02752 3.03286 D69 -1.21662 -0.00121 0.02972 -0.00224 0.02747 -1.18914 D70 0.96692 -0.00002 -0.00816 -0.00834 -0.01650 0.95041 D71 3.08177 0.00106 -0.00873 -0.00765 -0.01638 3.06540 D72 -1.15296 0.00047 -0.00796 -0.00815 -0.01611 -1.16908 Item Value Threshold Converged? Maximum Force 0.003171 0.002500 NO RMS Force 0.000773 0.001667 YES Maximum Displacement 0.159105 0.010000 NO RMS Displacement 0.022543 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522884 0.000000 3 C 1.529317 2.523264 0.000000 4 C 2.524327 2.966630 1.540972 0.000000 5 C 2.511688 1.533552 2.957550 2.540693 0.000000 6 C 2.959265 2.548685 2.548911 1.540902 1.537552 7 O 2.427383 1.428107 3.780572 4.244588 2.374177 8 O 2.942806 2.430561 3.537283 2.952065 1.435398 9 O 1.421828 2.381478 2.442100 3.791637 3.743945 10 O 3.564769 2.953139 3.020717 2.453754 2.365550 11 O 2.407531 3.762886 1.424583 2.442851 4.258807 12 O 3.019439 3.646023 2.434339 1.427296 3.074344 13 H 1.100123 2.138103 2.141624 2.745517 2.736319 14 H 2.150506 1.097858 2.777009 3.352548 2.154345 15 H 2.148423 2.781120 1.096288 2.177510 3.357401 16 H 3.467853 3.939496 2.162576 1.099844 3.480678 17 H 3.455839 2.156721 3.934207 3.481154 1.097673 18 H 3.913407 3.477930 3.483339 2.157790 2.150719 19 H 2.453974 1.941110 3.922774 4.691101 3.201686 20 H 3.130502 2.494398 4.074508 3.771985 1.940955 21 H 1.924699 3.206097 2.478984 3.931326 4.421446 22 H 4.147598 3.793221 3.264266 2.574092 3.220117 23 H 2.767279 4.095086 1.923997 2.378571 4.334040 24 H 2.878439 3.273445 2.798938 1.947897 2.587243 6 7 8 9 10 6 C 0.000000 7 O 3.760169 0.000000 8 O 2.387672 2.750877 0.000000 9 O 4.269581 2.826973 4.221753 0.000000 10 O 1.425212 4.229311 3.603210 4.600188 0.000000 11 O 3.804176 4.832978 4.546892 2.848458 4.337832 12 O 2.457801 4.631112 2.768764 4.313037 3.703448 13 H 3.297033 2.635031 2.585143 2.069699 4.235433 14 H 2.815677 2.091614 3.368028 2.629125 2.653206 15 H 2.837630 4.110704 4.264340 2.667604 2.754714 16 H 2.162455 5.279602 3.954741 4.591682 2.668162 17 H 2.159410 2.640522 2.085003 4.531096 2.539373 18 H 1.099911 4.515553 2.544628 5.280841 2.095620 19 H 4.450826 0.972263 3.540416 2.339899 4.852756 20 H 3.222472 2.270855 0.973361 4.196165 4.291795 21 H 4.719347 3.738308 4.786925 0.973093 5.096438 22 H 1.957360 5.130220 4.323241 5.153513 0.970179 23 H 3.848804 5.090528 4.335379 3.443200 4.644847 24 H 2.448318 4.032538 1.919963 4.225408 3.832271 11 12 13 14 15 11 O 0.000000 12 O 2.792806 0.000000 13 H 2.644153 2.677707 0.000000 14 H 4.075376 4.341387 3.048245 0.000000 15 H 2.039429 3.373711 3.045242 2.583939 0.000000 16 H 2.720217 2.021886 3.759049 4.131990 2.465919 17 H 5.290717 4.070966 3.746298 2.446987 4.145389 18 H 4.586560 2.615885 4.041913 3.824299 3.851619 19 H 4.786098 5.073867 2.699551 2.426349 4.208714 20 H 5.042473 3.574898 2.694588 3.489044 4.780130 21 H 2.362309 4.342111 2.356310 3.460735 2.761891 22 H 4.399788 3.855105 4.808055 3.474603 2.899717 23 H 0.974310 2.215607 2.631260 4.599746 2.786305 24 H 3.353558 0.978614 2.335729 4.135466 3.771535 16 17 18 19 20 16 H 0.000000 17 H 4.293942 0.000000 18 H 2.528062 2.513378 0.000000 19 H 5.704502 3.564874 5.295584 0.000000 20 H 4.823018 2.352496 3.465337 3.045070 0.000000 21 H 4.601443 5.305203 5.700708 3.248190 4.846303 22 H 2.366209 3.460945 2.386838 5.701877 5.097450 23 H 2.669008 5.412944 4.445377 5.130261 4.879595 24 H 2.796956 3.558840 2.556392 4.551141 2.679071 21 22 23 24 21 H 0.000000 22 H 5.510260 0.000000 23 H 2.992603 4.694686 0.000000 24 H 4.410944 4.195696 2.835393 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539091 1.105056 -0.047387 2 6 0 1.362480 -0.081460 0.435716 3 6 0 -0.911529 1.012012 0.427853 4 6 0 -1.555597 -0.303666 -0.050439 5 6 0 0.736919 -1.398815 -0.038661 6 6 0 -0.733767 -1.530413 0.390091 7 8 0 2.680128 -0.036793 -0.113190 8 8 0 0.758379 -1.460259 -1.472583 9 8 0 1.168218 2.292018 0.418356 10 8 0 -0.716113 -1.667566 1.808579 11 8 0 -1.635622 2.137856 -0.059588 12 8 0 -1.742970 -0.273142 -1.465053 13 1 0 0.536950 1.094780 -1.147460 14 1 0 1.390756 -0.078612 1.533206 15 1 0 -0.926713 1.064177 1.522794 16 1 0 -2.565225 -0.380696 0.378951 17 1 0 1.306819 -2.236820 0.383059 18 1 0 -1.153326 -2.423125 -0.096571 19 1 0 2.982887 0.882903 -0.024927 20 1 0 1.678231 -1.275259 -1.731579 21 1 0 0.541154 3.010446 0.224548 22 1 0 -1.634413 -1.683450 2.121182 23 1 0 -1.969704 1.865760 -0.933449 24 1 0 -0.909152 -0.593294 -1.864971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0170581 1.0003488 0.7178340 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.9137476000 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.154065253 A.U. after 11 cycles Convg = 0.7449D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002132112 RMS 0.000620380 Step number 41 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 2.88D-01 DXMaxT set to 4.08D-01 Eigenvalues --- -3.67846 0.00317 0.00552 0.00701 0.00823 Eigenvalues --- 0.00861 0.01063 0.01098 0.01563 0.02123 Eigenvalues --- 0.02658 0.03244 0.04236 0.04718 0.04911 Eigenvalues --- 0.04991 0.05282 0.05638 0.05786 0.06155 Eigenvalues --- 0.06337 0.06738 0.07149 0.07236 0.07426 Eigenvalues --- 0.07742 0.08350 0.09841 0.11741 0.12688 Eigenvalues --- 0.13118 0.14619 0.15578 0.16094 0.16277 Eigenvalues --- 0.17114 0.17597 0.18509 0.19417 0.21489 Eigenvalues --- 0.22912 0.23997 0.26306 0.26697 0.27631 Eigenvalues --- 0.31106 0.31803 0.33994 0.34078 0.34326 Eigenvalues --- 0.34360 0.34719 0.35100 0.36029 0.41276 Eigenvalues --- 0.41565 0.42132 0.42394 0.43861 0.49268 Eigenvalues --- 0.49933 0.51190 0.51568 0.51683 0.52526 Eigenvalues --- 0.621861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.678463 Eigenvector: 1 R1 0.22729 R2 0.17578 R3 0.13002 R4 0.03066 R5 -0.16402 R6 -0.13428 R7 0.08840 R8 -0.16682 R9 0.07456 R10 -0.02869 R11 0.29956 R12 0.08789 R13 -0.01076 R14 -0.05797 R15 -0.17300 R16 0.01919 R17 -0.12217 R18 0.02802 R19 -0.08766 R20 -0.08735 R21 -0.03445 R22 -0.03257 R23 0.06745 R24 -0.13327 A1 0.04098 A2 -0.13682 A3 0.03998 A4 0.05739 A5 -0.01865 A6 0.01836 A7 0.05800 A8 0.09737 A9 -0.06065 A10 -0.10459 A11 0.05447 A12 -0.04385 A13 -0.05813 A14 0.05647 A15 0.04263 A16 0.05968 A17 -0.04315 A18 -0.05639 A19 -0.07954 A20 -0.04440 A21 -0.04169 A22 0.12414 A23 0.06818 A24 -0.02563 A25 -0.11044 A26 0.11217 A27 -0.02370 A28 -0.05074 A29 0.12039 A30 -0.04809 A31 0.19142 A32 -0.09869 A33 0.00901 A34 -0.03013 A35 -0.09287 A36 0.02381 A37 -0.05524 A38 -0.13484 A39 0.07417 A40 -0.07147 A41 0.08049 A42 0.13160 D1 0.02153 D2 -0.01116 D3 -0.04302 D4 0.02664 D5 -0.00604 D6 -0.03790 D7 -0.00475 D8 -0.03744 D9 -0.06929 D10 -0.01263 D11 -0.08699 D12 -0.07470 D13 0.09418 D14 0.01982 D15 0.03211 D16 0.04857 D17 -0.02579 D18 -0.01351 D19 -0.00903 D20 -0.01411 D21 0.01117 D22 0.09600 D23 0.03665 D24 0.03170 D25 0.00937 D26 -0.04998 D27 -0.05493 D28 0.09089 D29 0.03155 D30 0.02660 D31 -0.01831 D32 0.04283 D33 0.02180 D34 -0.06564 D35 -0.13639 D36 -0.05771 D37 0.00653 D38 -0.06421 D39 0.01447 D40 -0.05339 D41 -0.12413 D42 -0.04545 D43 -0.06432 D44 -0.06792 D45 -0.01499 D46 -0.03922 D47 -0.01597 D48 -0.04462 D49 -0.06427 D50 -0.04103 D51 -0.06967 D52 0.01747 D53 0.04072 D54 0.01207 D55 0.00622 D56 0.05253 D57 -0.07940 D58 -0.03637 D59 -0.00675 D60 0.02933 D61 -0.07629 D62 -0.04667 D63 -0.01059 D64 -0.05530 D65 -0.02568 D66 0.01040 D67 -0.19368 D68 -0.29346 D69 -0.20492 D70 0.00738 D71 0.16495 D72 0.04851 Cosine: 0.330 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44255 -0.36062 0.08079 -0.20990 0.00997 DIIS coeff's: 0.03844 0.01627 -0.01749 Cosine: 0.984 > 0.500 Length: 0.901 GDIIS step was calculated using 8 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01321166 RMS(Int)= 0.00055328 Iteration 2 RMS(Cart)= 0.00053637 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87783 0.00120 -0.00171 0.00037 -0.00133 2.87651 R2 2.88999 0.00103 0.00050 -0.00101 -0.00052 2.88947 R3 2.68687 0.00060 -0.00109 0.00009 -0.00100 2.68587 R4 2.07893 0.00027 0.00019 0.00045 0.00064 2.07957 R5 2.89799 -0.00064 0.00047 0.00071 0.00118 2.89917 R6 2.69873 -0.00070 0.00050 0.00078 0.00128 2.70001 R7 2.07465 0.00051 -0.00043 0.00006 -0.00037 2.07428 R8 2.91202 -0.00117 0.00068 0.00035 0.00104 2.91305 R9 2.69207 0.00006 -0.00058 -0.00049 -0.00108 2.69099 R10 2.07168 -0.00056 -0.00127 -0.00014 -0.00141 2.07028 R11 2.91188 0.00213 -0.00170 0.00111 -0.00059 2.91130 R12 2.69720 -0.00037 0.00143 -0.00100 0.00044 2.69764 R13 2.07840 -0.00036 -0.00114 -0.00047 -0.00161 2.07679 R14 2.90555 -0.00052 -0.00040 -0.00075 -0.00113 2.90442 R15 2.71251 -0.00109 0.00026 0.00034 0.00060 2.71311 R16 2.07430 0.00023 -0.00003 0.00022 0.00019 2.07449 R17 2.69326 -0.00085 0.00059 -0.00041 0.00018 2.69344 R18 2.07853 0.00008 -0.00042 -0.00004 -0.00046 2.07807 R19 1.83731 -0.00025 0.00017 0.00027 0.00044 1.83775 R20 1.83939 0.00005 0.00060 0.00023 0.00083 1.84021 R21 1.83888 -0.00009 0.00056 -0.00002 0.00053 1.83941 R22 1.83337 -0.00020 0.00021 -0.00022 -0.00001 1.83337 R23 1.84118 0.00122 0.00177 0.00139 0.00316 1.84434 R24 1.84931 -0.00021 0.00131 0.00019 0.00150 1.85082 A1 1.94644 0.00015 -0.00078 0.00091 0.00012 1.94656 A2 1.88312 -0.00052 0.00456 0.00038 0.00494 1.88806 A3 1.88703 0.00020 -0.00260 0.00032 -0.00228 1.88475 A4 1.94841 0.00017 -0.00294 0.00044 -0.00247 1.94594 A5 1.88423 -0.00003 0.00133 -0.00121 0.00010 1.88433 A6 1.91369 0.00004 0.00037 -0.00086 -0.00048 1.91320 A7 1.92901 0.00038 -0.00159 0.00037 -0.00121 1.92781 A8 1.93110 0.00063 0.00164 -0.00090 0.00072 1.93182 A9 1.90607 -0.00023 0.00126 0.00136 0.00263 1.90870 A10 1.85911 -0.00065 -0.00091 0.00003 -0.00087 1.85824 A11 1.89860 0.00024 -0.00047 -0.00033 -0.00081 1.89779 A12 1.93948 -0.00038 -0.00004 -0.00057 -0.00062 1.93886 A13 1.93045 0.00003 0.00250 0.00046 0.00295 1.93340 A14 1.90468 0.00055 0.00635 -0.00121 0.00518 1.90987 A15 1.89717 0.00029 -0.00076 0.00110 0.00034 1.89751 A16 1.93490 -0.00011 -0.00616 -0.00210 -0.00830 1.92660 A17 1.92286 -0.00054 0.00269 -0.00003 0.00265 1.92551 A18 1.87245 -0.00021 -0.00470 0.00186 -0.00283 1.86962 A19 1.94773 -0.00068 0.00154 0.00072 0.00226 1.94999 A20 1.92222 -0.00058 -0.00513 0.00027 -0.00486 1.91736 A21 1.89895 -0.00024 0.00165 -0.00182 -0.00020 1.89875 A22 1.95023 0.00116 0.00035 0.00001 0.00034 1.95057 A23 1.89887 0.00072 0.00098 0.00264 0.00364 1.90251 A24 1.84204 -0.00038 0.00072 -0.00199 -0.00128 1.84075 A25 1.95783 -0.00073 0.00248 -0.00074 0.00174 1.95957 A26 1.91738 0.00063 0.00027 -0.00107 -0.00082 1.91656 A27 1.90200 -0.00014 -0.00138 0.00121 -0.00016 1.90184 A28 1.86419 -0.00017 -0.00221 0.00084 -0.00135 1.86284 A29 1.90089 0.00079 0.00011 0.00078 0.00089 1.90178 A30 1.92128 -0.00038 0.00074 -0.00106 -0.00031 1.92097 A31 1.94152 0.00133 -0.00079 0.00027 -0.00052 1.94099 A32 1.94740 -0.00058 -0.00010 -0.00029 -0.00040 1.94700 A33 1.89253 0.00000 0.00094 -0.00015 0.00080 1.89333 A34 1.84827 -0.00034 -0.00007 -0.00005 -0.00011 1.84816 A35 1.88698 -0.00047 0.00091 -0.00020 0.00070 1.88769 A36 1.94657 0.00008 -0.00092 0.00044 -0.00048 1.94609 A37 1.85668 -0.00135 -0.00259 -0.00070 -0.00330 1.85338 A38 1.84606 -0.00104 -0.00004 0.00060 0.00056 1.84662 A39 1.84000 0.00040 -0.00233 0.00073 -0.00160 1.83840 A40 1.88656 -0.00037 -0.00022 0.00032 0.00010 1.88666 A41 1.83430 -0.00122 -0.01325 -0.00270 -0.01595 1.81835 A42 1.86103 0.00013 -0.00053 -0.00270 -0.00323 1.85780 D1 0.99868 0.00005 0.00037 -0.00058 -0.00021 0.99847 D2 3.05366 -0.00012 -0.00073 -0.00086 -0.00160 3.05206 D3 -1.08937 -0.00034 0.00113 -0.00125 -0.00013 -1.08950 D4 -3.13871 0.00001 -0.00067 0.00081 0.00013 -3.13858 D5 -1.08373 -0.00017 -0.00177 0.00053 -0.00125 -1.08498 D6 1.05642 -0.00038 0.00009 0.00014 0.00022 1.05664 D7 -1.07023 -0.00013 0.00085 0.00018 0.00102 -1.06922 D8 0.98475 -0.00030 -0.00025 -0.00011 -0.00037 0.98438 D9 3.12490 -0.00051 0.00161 -0.00050 0.00110 3.12601 D10 -1.00079 -0.00004 0.00168 0.00250 0.00419 -0.99661 D11 -3.13387 -0.00029 0.00360 0.00563 0.00921 -3.12466 D12 1.11243 -0.00050 0.00608 0.00346 0.00953 1.12196 D13 -3.10883 0.00040 -0.00158 0.00108 -0.00050 -3.10933 D14 1.04128 0.00016 0.00034 0.00420 0.00452 1.04580 D15 -0.99561 -0.00006 0.00281 0.00204 0.00484 -0.99077 D16 1.06980 0.00027 -0.00113 0.00266 0.00153 1.07133 D17 -1.06328 0.00003 0.00078 0.00579 0.00655 -1.05672 D18 -3.10017 -0.00019 0.00326 0.00362 0.00688 -3.09329 D19 -2.97797 -0.00014 0.01673 -0.00731 0.00943 -2.96854 D20 -0.83338 -0.00020 0.01699 -0.00564 0.01135 -0.82203 D21 1.25387 -0.00010 0.01704 -0.00744 0.00960 1.26346 D22 -0.96427 0.00052 -0.00267 -0.00054 -0.00321 -0.96747 D23 1.10633 0.00026 -0.00367 -0.00066 -0.00434 1.10199 D24 -3.07059 0.00009 -0.00346 -0.00187 -0.00533 -3.07592 D25 -3.06293 -0.00006 -0.00319 0.00032 -0.00287 -3.06580 D26 -0.99233 -0.00032 -0.00419 0.00019 -0.00401 -0.99634 D27 1.11393 -0.00049 -0.00398 -0.00101 -0.00499 1.10893 D28 1.12828 0.00062 -0.00237 0.00115 -0.00122 1.12706 D29 -3.08430 0.00036 -0.00337 0.00103 -0.00235 -3.08666 D30 -0.97805 0.00019 -0.00316 -0.00018 -0.00334 -0.98139 D31 0.77842 -0.00020 0.00300 -0.00658 -0.00359 0.77483 D32 2.87574 0.00022 0.00144 -0.00662 -0.00517 2.87057 D33 -1.34214 -0.00009 0.00031 -0.00731 -0.00700 -1.34914 D34 0.96137 -0.00067 -0.00443 -0.00260 -0.00703 0.95434 D35 -1.21524 -0.00126 -0.00221 -0.00333 -0.00553 -1.22077 D36 3.05676 -0.00035 -0.00116 -0.00006 -0.00122 3.05554 D37 3.07664 -0.00003 0.00116 -0.00523 -0.00408 3.07256 D38 0.90003 -0.00062 0.00338 -0.00595 -0.00258 0.89746 D39 -1.11115 0.00028 0.00443 -0.00268 0.00172 -1.10942 D40 -1.13655 -0.00070 -0.00683 -0.00425 -0.01109 -1.14764 D41 2.97003 -0.00129 -0.00460 -0.00498 -0.00959 2.96044 D42 0.95885 -0.00039 -0.00356 -0.00171 -0.00529 0.95356 D43 1.54685 -0.00121 -0.08778 0.00230 -0.08548 1.46137 D44 -0.58354 -0.00154 -0.09115 0.00389 -0.08722 -0.67076 D45 -2.68379 -0.00069 -0.08786 0.00400 -0.08390 -2.76768 D46 -0.92776 0.00004 0.00576 0.00069 0.00645 -0.92131 D47 1.13206 0.00010 0.00510 0.00062 0.00571 1.13777 D48 -3.00059 -0.00017 0.00452 0.00087 0.00540 -2.99519 D49 1.23312 -0.00036 0.00045 0.00159 0.00203 1.23515 D50 -2.99025 -0.00029 -0.00022 0.00151 0.00129 -2.98896 D51 -0.83971 -0.00057 -0.00079 0.00177 0.00098 -0.83873 D52 -3.02320 0.00028 0.00213 0.00078 0.00289 -3.02031 D53 -0.96339 0.00035 0.00146 0.00070 0.00215 -0.96123 D54 1.18716 0.00007 0.00089 0.00096 0.00184 1.18899 D55 1.51689 -0.00015 -0.00265 -0.00575 -0.00839 1.50849 D56 -0.65829 0.00032 -0.00109 -0.00689 -0.00799 -0.66628 D57 -2.71946 -0.00093 -0.00288 -0.00887 -0.01176 -2.73121 D58 0.93198 -0.00027 -0.00091 0.00046 -0.00045 0.93153 D59 -1.18680 -0.00011 -0.00029 0.00069 0.00040 -1.18640 D60 3.00814 0.00022 0.00036 0.00030 0.00066 3.00879 D61 -1.16974 -0.00051 -0.00125 0.00167 0.00041 -1.16933 D62 2.99466 -0.00034 -0.00063 0.00190 0.00126 2.99593 D63 0.90641 -0.00002 0.00002 0.00151 0.00152 0.90793 D64 3.03895 -0.00038 -0.00097 0.00204 0.00107 3.04002 D65 0.92017 -0.00022 -0.00035 0.00227 0.00192 0.92209 D66 -1.16808 0.00011 0.00029 0.00188 0.00217 -1.16591 D67 0.90543 -0.00147 0.00859 -0.00253 0.00605 0.91148 D68 3.03286 -0.00209 0.01038 -0.00353 0.00685 3.03971 D69 -1.18914 -0.00146 0.00964 -0.00269 0.00696 -1.18218 D70 0.95041 0.00007 -0.01143 0.00061 -0.01082 0.93959 D71 3.06540 0.00114 -0.01249 0.00074 -0.01176 3.05364 D72 -1.16908 0.00042 -0.01192 0.00070 -0.01123 -1.18031 Item Value Threshold Converged? Maximum Force 0.002132 0.002500 YES RMS Force 0.000620 0.001667 YES Maximum Displacement 0.101227 0.010000 NO RMS Displacement 0.013141 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522182 0.000000 3 C 1.529040 2.522553 0.000000 4 C 2.527126 2.967420 1.541520 0.000000 5 C 2.510572 1.534174 2.955720 2.539488 0.000000 6 C 2.961554 2.550193 2.551061 1.540592 1.536953 7 O 2.427948 1.428783 3.780846 4.246717 2.374443 8 O 2.938396 2.430637 3.530899 2.949302 1.435718 9 O 1.421299 2.384743 2.439393 3.791917 3.745732 10 O 3.568277 2.954483 3.026108 2.453238 2.365037 11 O 2.411267 3.764473 1.424011 2.435857 4.253973 12 O 3.021364 3.648214 2.430855 1.427528 3.074823 13 H 1.100462 2.136043 2.141708 2.749768 2.732444 14 H 2.151673 1.097662 2.778583 3.352229 2.154145 15 H 2.147879 2.785044 1.095543 2.179363 3.363249 16 H 3.468906 3.939467 2.162278 1.098990 3.480424 17 H 3.455054 2.157222 3.934426 3.480686 1.097773 18 H 3.915076 3.479285 3.484836 2.157932 2.150543 19 H 2.450830 1.939603 3.919966 4.690592 3.200349 20 H 3.129898 2.497330 4.072047 3.772435 1.941928 21 H 1.923327 3.207054 2.469788 3.925463 4.419498 22 H 4.145349 3.790558 3.262874 2.569119 3.219196 23 H 2.719026 4.052280 1.913493 2.383646 4.296996 24 H 2.872190 3.270840 2.789378 1.946447 2.586136 6 7 8 9 10 6 C 0.000000 7 O 3.761117 0.000000 8 O 2.386235 2.752303 0.000000 9 O 4.272441 2.833169 4.219350 0.000000 10 O 1.425306 4.229529 3.602445 4.605607 0.000000 11 O 3.800312 4.836806 4.534402 2.853060 4.340157 12 O 2.458014 4.635444 2.767144 4.311552 3.703407 13 H 3.297722 2.633477 2.576633 2.069156 4.237269 14 H 2.816293 2.091621 3.367748 2.635689 2.653958 15 H 2.847409 4.114574 4.264708 2.662376 2.770014 16 H 2.164246 5.280769 3.952897 4.589244 2.669562 17 H 2.159614 2.638031 2.085135 4.534528 2.540455 18 H 1.099668 4.516042 2.543977 5.282882 2.095181 19 H 4.450330 0.972497 3.538321 2.343545 4.852970 20 H 3.222202 2.274695 0.973798 4.198642 4.292008 21 H 4.716443 3.745647 4.781802 0.973376 5.095479 22 H 1.957508 5.127791 4.322342 5.151027 0.970176 23 H 3.841168 5.035701 4.279861 3.392396 4.652568 24 H 2.448707 4.031817 1.917346 4.216792 3.832111 11 12 13 14 15 11 O 0.000000 12 O 2.777045 0.000000 13 H 2.646154 2.681727 0.000000 14 H 4.081152 4.342352 3.047992 0.000000 15 H 2.036312 3.371199 3.044799 2.591251 0.000000 16 H 2.710581 2.020496 3.761971 4.130950 2.465949 17 H 5.288083 4.071352 3.741404 2.447875 4.155225 18 H 4.579802 2.616388 4.041745 3.824659 3.860783 19 H 4.788806 5.074483 2.694418 2.426761 4.208321 20 H 5.036015 3.576522 2.689281 3.491448 4.783642 21 H 2.362091 4.335299 2.358382 3.463544 2.746018 22 H 4.394291 3.851901 4.805969 3.470572 2.905513 23 H 0.975983 2.196565 2.566442 4.571902 2.789079 24 H 3.333437 0.979410 2.328966 4.132283 3.765714 16 17 18 19 20 16 H 0.000000 17 H 4.295333 0.000000 18 H 2.531625 2.513242 0.000000 19 H 5.702687 3.562905 5.294589 0.000000 20 H 4.823546 2.350564 3.464085 3.046153 0.000000 21 H 4.591324 5.305115 5.697041 3.254817 4.848026 22 H 2.363394 3.463949 2.390564 5.697883 5.097344 23 H 2.704022 5.379326 4.440362 5.068969 4.818563 24 H 2.796500 3.558223 2.559967 4.545508 2.678222 21 22 23 24 21 H 0.000000 22 H 5.499993 0.000000 23 H 2.942060 4.712633 0.000000 24 H 4.398204 4.194202 2.787340 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573999 1.088970 -0.042828 2 6 0 1.360989 -0.123005 0.435503 3 6 0 -0.878597 1.037819 0.431841 4 6 0 -1.564220 -0.258020 -0.044609 5 6 0 0.694497 -1.418708 -0.044739 6 6 0 -0.777925 -1.510846 0.386197 7 8 0 2.679603 -0.117766 -0.114633 8 8 0 0.709326 -1.470719 -1.479438 9 8 0 1.233512 2.258299 0.423866 10 8 0 -0.761250 -1.656801 1.803912 11 8 0 -1.577396 2.177764 -0.058072 12 8 0 -1.755717 -0.213653 -1.458538 13 1 0 0.571989 1.080194 -1.143253 14 1 0 1.390838 -0.127593 1.532750 15 1 0 -0.893291 1.096045 1.525737 16 1 0 -2.574042 -0.303400 0.386644 17 1 0 1.241565 -2.275888 0.368861 18 1 0 -1.224216 -2.388168 -0.104110 19 1 0 3.006913 0.793667 -0.025696 20 1 0 1.634676 -1.316849 -1.740845 21 1 0 0.620387 2.991111 0.238057 22 1 0 -1.678406 -1.637608 2.119663 23 1 0 -1.844918 1.924138 -0.961757 24 1 0 -0.928567 -0.549899 -1.861036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0177617 1.0004857 0.7180278 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 855.0853323820 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.154188274 A.U. after 11 cycles Convg = 0.6437D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002149569 RMS 0.000598588 Step number 42 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.02D-01 RLast= 1.57D-01 DXMaxT set to 4.08D-01 Eigenvalues --- -4.09306 0.00328 0.00544 0.00697 0.00875 Eigenvalues --- 0.00945 0.01066 0.01091 0.01591 0.02094 Eigenvalues --- 0.02679 0.03292 0.04248 0.04691 0.04908 Eigenvalues --- 0.04995 0.05263 0.05634 0.05814 0.06126 Eigenvalues --- 0.06325 0.06754 0.07163 0.07246 0.07439 Eigenvalues --- 0.07799 0.08360 0.09885 0.11552 0.12940 Eigenvalues --- 0.13015 0.14831 0.15574 0.16093 0.16242 Eigenvalues --- 0.17250 0.17478 0.18328 0.19443 0.21720 Eigenvalues --- 0.22915 0.23796 0.25890 0.26613 0.27801 Eigenvalues --- 0.31061 0.31715 0.33867 0.34138 0.34273 Eigenvalues --- 0.34362 0.34697 0.35184 0.36262 0.41207 Eigenvalues --- 0.41634 0.42249 0.42324 0.43936 0.49125 Eigenvalues --- 0.49865 0.51185 0.51393 0.51572 0.51821 Eigenvalues --- 0.610761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 4.093064 Eigenvector: 1 R1 0.23258 R2 0.17668 R3 0.13643 R4 0.02906 R5 -0.16845 R6 -0.13260 R7 0.09040 R8 -0.17063 R9 0.07618 R10 -0.02434 R11 0.29205 R12 0.11123 R13 -0.00667 R14 -0.06111 R15 -0.16062 R16 0.01632 R17 -0.12253 R18 0.03010 R19 -0.09474 R20 -0.10123 R21 -0.03623 R22 -0.03431 R23 0.06239 R24 -0.14747 A1 0.04280 A2 -0.14071 A3 0.04041 A4 0.06086 A5 -0.02084 A6 0.01876 A7 0.05697 A8 0.09666 A9 -0.06134 A10 -0.10565 A11 0.05644 A12 -0.04243 A13 -0.06553 A14 0.05321 A15 0.04550 A16 0.06757 A17 -0.04027 A18 -0.05946 A19 -0.07355 A20 -0.03951 A21 -0.04415 A22 0.11418 A23 0.06550 A24 -0.02190 A25 -0.11128 A26 0.11550 A27 -0.02283 A28 -0.05544 A29 0.11990 A30 -0.04626 A31 0.18945 A32 -0.10012 A33 0.00983 A34 -0.02621 A35 -0.09645 A36 0.02589 A37 -0.03767 A38 -0.12865 A39 0.07551 A40 -0.07299 A41 0.09449 A42 0.14108 D1 0.02281 D2 -0.01243 D3 -0.04329 D4 0.03075 D5 -0.00449 D6 -0.03536 D7 -0.00191 D8 -0.03715 D9 -0.06801 D10 -0.01032 D11 -0.08771 D12 -0.07182 D13 0.09768 D14 0.02030 D15 0.03618 D16 0.05102 D17 -0.02637 D18 -0.01048 D19 -0.00874 D20 -0.01172 D21 0.01304 D22 0.09625 D23 0.03287 D24 0.03267 D25 0.01170 D26 -0.05167 D27 -0.05188 D28 0.09089 D29 0.02752 D30 0.02731 D31 -0.01630 D32 0.04243 D33 0.02420 D34 -0.06215 D35 -0.12815 D36 -0.05592 D37 0.00655 D38 -0.05944 D39 0.01278 D40 -0.04991 D41 -0.11591 D42 -0.04369 D43 -0.06314 D44 -0.06037 D45 -0.01408 D46 -0.04518 D47 -0.01931 D48 -0.04576 D49 -0.06670 D50 -0.04083 D51 -0.06728 D52 0.01297 D53 0.03884 D54 0.01239 D55 0.01215 D56 0.05463 D57 -0.07120 D58 -0.03457 D59 -0.00445 D60 0.02895 D61 -0.07511 D62 -0.04499 D63 -0.01160 D64 -0.05325 D65 -0.02313 D66 0.01027 D67 -0.18727 D68 -0.28902 D69 -0.20276 D70 0.00779 D71 0.16466 D72 0.04738 DIIS coeff's: 0.99821 0.04514 -0.10205 -0.25860 0.16455 DIIS coeff's: -0.02092 0.05393 -0.05061 0.13215 -0.18978 DIIS coeff's: -0.34372 0.57170 Cosine: 0.740 > 0.500 Length: 7.500 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02752171 RMS(Int)= 0.00380471 Iteration 2 RMS(Cart)= 0.00369658 RMS(Int)= 0.00006762 Iteration 3 RMS(Cart)= 0.00005179 RMS(Int)= 0.00004124 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87651 0.00134 0.00116 -0.00041 0.00074 2.87724 R2 2.88947 0.00135 -0.00164 0.00004 -0.00156 2.88790 R3 2.68587 0.00093 0.00139 0.00006 0.00145 2.68732 R4 2.07957 0.00027 -0.00040 0.00004 -0.00036 2.07921 R5 2.89917 -0.00096 -0.00062 -0.00014 -0.00075 2.89842 R6 2.70001 -0.00081 -0.00081 0.00005 -0.00076 2.69925 R7 2.07428 0.00060 0.00035 -0.00010 0.00025 2.07453 R8 2.91305 -0.00112 0.00212 -0.00026 0.00185 2.91490 R9 2.69099 0.00078 0.00056 0.00005 0.00061 2.69160 R10 2.07028 -0.00022 0.00178 -0.00024 0.00154 2.07182 R11 2.91130 0.00211 0.00343 -0.00026 0.00318 2.91448 R12 2.69764 0.00028 -0.00479 0.00003 -0.00475 2.69288 R13 2.07679 -0.00005 0.00114 0.00009 0.00123 2.07802 R14 2.90442 -0.00020 -0.00036 0.00041 0.00002 2.90444 R15 2.71311 -0.00112 -0.00196 0.00012 -0.00184 2.71127 R16 2.07449 0.00013 0.00041 -0.00007 0.00034 2.07483 R17 2.69344 -0.00078 -0.00032 -0.00022 -0.00054 2.69290 R18 2.07807 0.00023 0.00007 0.00015 0.00022 2.07829 R19 1.83775 -0.00040 0.00024 -0.00001 0.00023 1.83798 R20 1.84021 -0.00041 0.00068 -0.00005 0.00063 1.84085 R21 1.83941 -0.00026 -0.00077 0.00001 -0.00075 1.83866 R22 1.83337 -0.00020 -0.00024 -0.00000 -0.00025 1.83312 R23 1.84434 0.00042 -0.00228 -0.00010 -0.00238 1.84196 R24 1.85082 -0.00082 -0.00042 -0.00019 -0.00061 1.85021 A1 1.94656 0.00018 0.00130 0.00016 0.00151 1.94807 A2 1.88806 -0.00100 -0.00546 -0.00051 -0.00597 1.88209 A3 1.88475 0.00028 0.00236 0.00004 0.00236 1.88711 A4 1.94594 0.00048 0.00307 0.00090 0.00393 1.94988 A5 1.88433 0.00000 -0.00161 -0.00017 -0.00177 1.88257 A6 1.91320 0.00006 0.00040 -0.00045 -0.00005 1.91315 A7 1.92781 0.00050 0.00213 -0.00009 0.00204 1.92984 A8 1.93182 0.00059 -0.00179 -0.00044 -0.00221 1.92961 A9 1.90870 -0.00041 -0.00118 0.00107 -0.00012 1.90858 A10 1.85824 -0.00068 0.00054 -0.00012 0.00038 1.85862 A11 1.89779 0.00034 0.00147 -0.00024 0.00126 1.89905 A12 1.93886 -0.00033 -0.00102 -0.00023 -0.00125 1.93761 A13 1.93340 -0.00021 -0.00051 0.00008 -0.00037 1.93302 A14 1.90987 0.00028 -0.01245 0.00174 -0.01085 1.89902 A15 1.89751 0.00023 0.00124 -0.00088 0.00033 1.89784 A16 1.92660 0.00049 0.00926 0.00024 0.00961 1.93620 A17 1.92551 -0.00044 -0.00788 -0.00033 -0.00811 1.91740 A18 1.86962 -0.00035 0.01033 -0.00087 0.00949 1.87910 A19 1.94999 -0.00066 -0.00405 -0.00017 -0.00417 1.94582 A20 1.91736 -0.00019 0.01052 -0.00035 0.01015 1.92752 A21 1.89875 -0.00041 -0.00288 -0.00085 -0.00363 1.89513 A22 1.95057 0.00080 -0.00035 -0.00058 -0.00094 1.94964 A23 1.90251 0.00066 -0.00426 0.00173 -0.00252 1.89999 A24 1.84075 -0.00019 0.00080 0.00026 0.00112 1.84188 A25 1.95957 -0.00087 -0.00055 -0.00039 -0.00090 1.95867 A26 1.91656 0.00068 -0.00102 -0.00060 -0.00160 1.91496 A27 1.90184 -0.00015 -0.00025 0.00056 0.00028 1.90212 A28 1.86284 -0.00006 0.00217 0.00057 0.00272 1.86555 A29 1.90178 0.00084 -0.00075 0.00020 -0.00053 1.90125 A30 1.92097 -0.00045 0.00043 -0.00036 0.00007 1.92104 A31 1.94099 0.00138 0.00208 0.00045 0.00255 1.94354 A32 1.94700 -0.00065 0.00111 0.00016 0.00128 1.94829 A33 1.89333 0.00003 -0.00233 -0.00018 -0.00251 1.89082 A34 1.84816 -0.00030 0.00014 -0.00006 0.00006 1.84822 A35 1.88769 -0.00057 -0.00086 -0.00004 -0.00090 1.88679 A36 1.94609 0.00013 -0.00010 -0.00033 -0.00043 1.94566 A37 1.85338 -0.00060 -0.00121 -0.00191 -0.00312 1.85026 A38 1.84662 -0.00107 -0.00201 -0.00068 -0.00269 1.84393 A39 1.83840 0.00067 0.00368 0.00063 0.00431 1.84272 A40 1.88666 -0.00040 0.00011 0.00001 0.00012 1.88678 A41 1.81835 0.00111 0.01597 -0.00022 0.01575 1.83411 A42 1.85780 0.00072 0.00055 0.00093 0.00148 1.85928 D1 0.99847 0.00015 -0.00354 0.00041 -0.00307 0.99540 D2 3.05206 -0.00001 -0.00268 -0.00006 -0.00270 3.04936 D3 -1.08950 -0.00031 -0.00592 0.00008 -0.00580 -1.09530 D4 -3.13858 0.00019 -0.00256 0.00129 -0.00124 -3.13982 D5 -1.08498 0.00003 -0.00169 0.00081 -0.00087 -1.08585 D6 1.05664 -0.00027 -0.00494 0.00096 -0.00397 1.05267 D7 -1.06922 -0.00014 -0.00380 0.00050 -0.00327 -1.07249 D8 0.98438 -0.00030 -0.00294 0.00002 -0.00291 0.98148 D9 3.12601 -0.00060 -0.00618 0.00017 -0.00601 3.12000 D10 -0.99661 -0.00005 -0.00146 -0.00010 -0.00158 -0.99819 D11 -3.12466 -0.00071 -0.00458 -0.00161 -0.00614 -3.13080 D12 1.12196 -0.00057 -0.01066 -0.00104 -0.01165 1.11031 D13 -3.10933 0.00077 0.00248 -0.00018 0.00227 -3.10706 D14 1.04580 0.00011 -0.00064 -0.00168 -0.00229 1.04351 D15 -0.99077 0.00025 -0.00672 -0.00111 -0.00780 -0.99856 D16 1.07133 0.00041 0.00117 -0.00006 0.00108 1.07241 D17 -1.05672 -0.00026 -0.00195 -0.00157 -0.00348 -1.06020 D18 -3.09329 -0.00012 -0.00803 -0.00100 -0.00898 -3.10227 D19 -2.96854 -0.00014 -0.03120 -0.00378 -0.03501 -3.00355 D20 -0.82203 -0.00028 -0.03131 -0.00336 -0.03465 -0.85668 D21 1.26346 0.00006 -0.03110 -0.00329 -0.03440 1.22907 D22 -0.96747 0.00057 0.00595 -0.00009 0.00587 -0.96160 D23 1.10199 0.00040 0.00765 -0.00002 0.00764 1.10964 D24 -3.07592 0.00018 0.00740 -0.00048 0.00693 -3.06900 D25 -3.06580 -0.00001 0.00658 0.00056 0.00716 -3.05864 D26 -0.99634 -0.00018 0.00828 0.00064 0.00893 -0.98740 D27 1.10893 -0.00040 0.00803 0.00018 0.00822 1.11715 D28 1.12706 0.00058 0.00672 0.00102 0.00776 1.13482 D29 -3.08666 0.00041 0.00842 0.00110 0.00953 -3.07713 D30 -0.98139 0.00019 0.00817 0.00064 0.00881 -0.97257 D31 0.77483 -0.00026 0.00009 -0.00880 -0.00870 0.76613 D32 2.87057 0.00026 0.00198 -0.00923 -0.00725 2.86331 D33 -1.34914 0.00008 0.00351 -0.00970 -0.00619 -1.35534 D34 0.95434 -0.00054 0.00376 -0.00048 0.00327 0.95761 D35 -1.22077 -0.00096 -0.00059 0.00065 0.00002 -1.22075 D36 3.05554 -0.00040 -0.00582 0.00100 -0.00483 3.05071 D37 3.07256 0.00000 -0.00617 0.00192 -0.00422 3.06834 D38 0.89746 -0.00042 -0.01051 0.00305 -0.00747 0.88998 D39 -1.10942 0.00014 -0.01575 0.00340 -0.01231 -1.12174 D40 -1.14764 -0.00040 0.00754 0.00079 0.00839 -1.13925 D41 2.96044 -0.00082 0.00319 0.00192 0.00513 2.96557 D42 0.95356 -0.00026 -0.00204 0.00227 0.00029 0.95385 D43 1.46137 -0.00014 0.21506 0.00058 0.21563 1.67700 D44 -0.67076 -0.00038 0.21812 -0.00081 0.21708 -0.45368 D45 -2.76768 0.00008 0.21527 -0.00002 0.21549 -2.55219 D46 -0.92131 -0.00019 -0.00366 0.00028 -0.00341 -0.92472 D47 1.13777 -0.00009 -0.00140 0.00061 -0.00082 1.13695 D48 -2.99519 -0.00033 -0.00239 0.00018 -0.00225 -2.99744 D49 1.23515 -0.00034 0.00679 -0.00073 0.00607 1.24122 D50 -2.98896 -0.00024 0.00905 -0.00041 0.00866 -2.98030 D51 -0.83873 -0.00048 0.00806 -0.00084 0.00724 -0.83150 D52 -3.02031 0.00030 0.00503 0.00031 0.00536 -3.01495 D53 -0.96123 0.00040 0.00729 0.00063 0.00795 -0.95329 D54 1.18899 0.00015 0.00630 0.00020 0.00652 1.19552 D55 1.50849 0.00012 -0.00473 -0.00041 -0.00514 1.50336 D56 -0.66628 0.00055 -0.00703 0.00048 -0.00655 -0.67282 D57 -2.73121 -0.00056 -0.00227 -0.00144 -0.00371 -2.73492 D58 0.93153 -0.00024 -0.00078 -0.00001 -0.00080 0.93073 D59 -1.18640 -0.00005 -0.00343 -0.00043 -0.00386 -1.19026 D60 3.00879 0.00025 -0.00294 0.00001 -0.00293 3.00586 D61 -1.16933 -0.00053 -0.00065 0.00058 -0.00006 -1.16939 D62 2.99593 -0.00034 -0.00330 0.00017 -0.00312 2.99280 D63 0.90793 -0.00004 -0.00281 0.00061 -0.00220 0.90574 D64 3.04002 -0.00041 -0.00197 0.00058 -0.00138 3.03863 D65 0.92209 -0.00022 -0.00462 0.00016 -0.00444 0.91764 D66 -1.16591 0.00008 -0.00413 0.00060 -0.00352 -1.16942 D67 0.91148 -0.00146 -0.02986 -0.00111 -0.03099 0.88050 D68 3.03971 -0.00215 -0.02978 -0.00158 -0.03134 3.00837 D69 -1.18218 -0.00142 -0.02918 -0.00120 -0.03037 -1.21255 D70 0.93959 0.00008 0.03403 0.00208 0.03610 0.97569 D71 3.05364 0.00120 0.03729 0.00269 0.03999 3.09363 D72 -1.18031 0.00042 0.03629 0.00243 0.03872 -1.14158 Item Value Threshold Converged? Maximum Force 0.002150 0.002500 YES RMS Force 0.000599 0.001667 YES Maximum Displacement 0.203001 0.010000 NO RMS Displacement 0.029690 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522572 0.000000 3 C 1.528213 2.523490 0.000000 4 C 2.526931 2.969615 1.542500 0.000000 5 C 2.512337 1.533775 2.957714 2.543103 0.000000 6 C 2.959432 2.549104 2.549648 1.542275 1.536966 7 O 2.426097 1.428382 3.779494 4.246166 2.374141 8 O 2.942762 2.428155 3.536967 2.955397 1.434744 9 O 1.422066 2.380516 2.442578 3.794774 3.744029 10 O 3.566706 2.955609 3.024328 2.455492 2.364882 11 O 2.401569 3.759250 1.424334 2.445027 4.256689 12 O 3.030077 3.654305 2.438263 1.425012 3.080093 13 H 1.100272 2.138003 2.139528 2.748160 2.738296 14 H 2.152026 1.097795 2.782685 3.360011 2.154826 15 H 2.148005 2.781264 1.096360 2.174926 3.355107 16 H 3.467263 3.939518 2.160921 1.099639 3.482278 17 H 3.456485 2.157215 3.934775 3.483652 1.097953 18 H 3.913104 3.477882 3.483396 2.157622 2.149968 19 H 2.442227 1.937188 3.912634 4.684237 3.197910 20 H 3.111321 2.479125 4.058332 3.766049 1.939446 21 H 1.926707 3.208036 2.491735 3.943422 4.424894 22 H 4.165291 3.805178 3.287941 2.586539 3.220137 23 H 2.824703 4.135368 1.923933 2.343765 4.353702 24 H 2.881059 3.278215 2.795507 1.945033 2.594137 6 7 8 9 10 6 C 0.000000 7 O 3.759973 0.000000 8 O 2.387882 2.744922 0.000000 9 O 4.269863 2.825527 4.220995 0.000000 10 O 1.425021 4.232415 3.602676 4.602450 0.000000 11 O 3.805594 4.825571 4.542904 2.844107 4.343837 12 O 2.456610 4.638584 2.778689 4.324681 3.701563 13 H 3.297929 2.632027 2.586794 2.069640 4.237618 14 H 2.819832 2.090500 3.366100 2.628297 2.660205 15 H 2.834533 4.111666 4.262017 2.670180 2.754752 16 H 2.164336 5.279244 3.960162 4.590703 2.666896 17 H 2.159365 2.642144 2.084478 4.530744 2.537992 18 H 1.099786 4.514385 2.544751 5.280729 2.094727 19 H 4.445613 0.972618 3.528580 2.329479 4.854147 20 H 3.220903 2.251615 0.974134 4.174624 4.290174 21 H 4.728468 3.731570 4.784060 0.972977 5.112311 22 H 1.957242 5.140113 4.322429 5.174875 0.970046 23 H 3.829393 5.149392 4.372204 3.513702 4.614468 24 H 2.449792 4.035948 1.931451 4.228193 3.833469 11 12 13 14 15 11 O 0.000000 12 O 2.795416 0.000000 13 H 2.634303 2.691182 0.000000 14 H 4.078645 4.351475 3.049383 0.000000 15 H 2.044124 3.373139 3.044125 2.590060 0.000000 16 H 2.724198 2.019671 3.760603 4.135619 2.457230 17 H 5.289383 4.075759 3.748473 2.445804 4.143284 18 H 4.587410 2.610330 4.042210 3.827788 3.848124 19 H 4.767078 5.071790 2.683056 2.425741 4.204337 20 H 5.019005 3.577111 2.675059 3.475588 4.764218 21 H 2.368240 4.356250 2.348479 3.469611 2.783308 22 H 4.429060 3.857275 4.823092 3.493370 2.923425 23 H 0.974725 2.207023 2.710529 4.628939 2.766695 24 H 3.344370 0.979086 2.339574 4.142006 3.766848 16 17 18 19 20 16 H 0.000000 17 H 4.295490 0.000000 18 H 2.531938 2.513602 0.000000 19 H 5.695503 3.566308 5.289384 0.000000 20 H 4.819891 2.359580 3.469480 3.017636 0.000000 21 H 4.612926 5.308743 5.707992 3.228563 4.818172 22 H 2.376478 3.454461 2.376002 5.712790 5.096003 23 H 2.594756 5.428870 4.417178 5.187856 4.916414 24 H 2.796839 3.566672 2.556602 4.543384 2.682051 21 22 23 24 21 H 0.000000 22 H 5.549419 0.000000 23 H 3.072283 4.661289 0.000000 24 H 4.411070 4.199171 2.848354 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616079 1.065909 -0.044575 2 6 0 1.355244 -0.175887 0.434803 3 6 0 -0.837074 1.073794 0.428415 4 6 0 -1.574485 -0.193765 -0.049942 5 6 0 0.638741 -1.446321 -0.039630 6 6 0 -0.837168 -1.475538 0.388275 7 8 0 2.671025 -0.221562 -0.119194 8 8 0 0.658418 -1.506588 -1.472972 9 8 0 1.328055 2.204448 0.423499 10 8 0 -0.829712 -1.618516 1.806085 11 8 0 -1.473688 2.249146 -0.063515 12 8 0 -1.768702 -0.153789 -1.461092 13 1 0 0.612854 1.058903 -1.144820 14 1 0 1.389753 -0.177830 1.532054 15 1 0 -0.850720 1.121638 1.523646 16 1 0 -2.583915 -0.197563 0.386226 17 1 0 1.149123 -2.322566 0.381330 18 1 0 -1.317803 -2.335464 -0.100648 19 1 0 3.027573 0.679733 -0.038407 20 1 0 1.587172 -1.362880 -1.729295 21 1 0 0.765404 2.969588 0.212149 22 1 0 -1.748627 -1.596667 2.116096 23 1 0 -1.926365 1.969577 -0.880224 24 1 0 -0.955635 -0.520735 -1.864679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167078 1.0001612 0.7168063 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.7517061471 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.153601038 A.U. after 12 cycles Convg = 0.4356D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002783148 RMS 0.000646271 Step number 43 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.03D+00 RLast= 3.92D-01 DXMaxT set to 2.04D-01 Eigenvalues --- -10.75333 0.00324 0.00539 0.00647 0.00876 Eigenvalues --- 0.00976 0.01033 0.01076 0.01551 0.02104 Eigenvalues --- 0.02643 0.03079 0.04228 0.04699 0.04910 Eigenvalues --- 0.05021 0.05126 0.05638 0.05791 0.06059 Eigenvalues --- 0.06345 0.06730 0.07074 0.07235 0.07461 Eigenvalues --- 0.07764 0.08226 0.08766 0.10760 0.12637 Eigenvalues --- 0.13028 0.14735 0.15576 0.16087 0.16200 Eigenvalues --- 0.17222 0.17989 0.19035 0.19930 0.21566 Eigenvalues --- 0.22853 0.23488 0.24919 0.26678 0.28281 Eigenvalues --- 0.30677 0.31454 0.33779 0.34186 0.34329 Eigenvalues --- 0.34393 0.34637 0.35187 0.37822 0.39649 Eigenvalues --- 0.41260 0.41823 0.43334 0.44100 0.47693 Eigenvalues --- 0.49340 0.50789 0.51218 0.51567 0.51796 Eigenvalues --- 0.563541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 10.753329 Eigenvector: 1 R1 0.24433 R2 0.15349 R3 0.14963 R4 0.01511 R5 -0.18326 R6 -0.15311 R7 0.09011 R8 -0.14315 R9 0.10999 R10 -0.00969 R11 0.27871 R12 0.17075 R13 -0.00334 R14 -0.05802 R15 -0.14909 R16 0.01177 R17 -0.13081 R18 0.03280 R19 -0.11693 R20 -0.13900 R21 -0.04108 R22 -0.03571 R23 0.03046 R24 -0.16264 A1 0.05874 A2 -0.15689 A3 0.04591 A4 0.06726 A5 -0.04153 A6 0.02825 A7 0.05382 A8 0.09698 A9 -0.07090 A10 -0.11036 A11 0.06053 A12 -0.02920 A13 -0.09730 A14 0.05203 A15 0.04710 A16 0.08651 A17 -0.02218 A18 -0.06487 A19 -0.05631 A20 -0.03331 A21 -0.03230 A22 0.10872 A23 0.03693 A24 -0.02421 A25 -0.10461 A26 0.11074 A27 -0.01544 A28 -0.07045 A29 0.11569 A30 -0.03656 A31 0.17667 A32 -0.10289 A33 0.01529 A34 -0.01511 A35 -0.10407 A36 0.03194 A37 0.00806 A38 -0.06959 A39 0.07581 A40 -0.06953 A41 0.15725 A42 0.18923 D1 0.03001 D2 -0.01273 D3 -0.03315 D4 0.04492 D5 0.00218 D6 -0.01825 D7 0.01756 D8 -0.02518 D9 -0.04561 D10 -0.01441 D11 -0.09435 D12 -0.07195 D13 0.09881 D14 0.01886 D15 0.04127 D16 0.05000 D17 -0.02995 D18 -0.00754 D19 -0.01154 D20 -0.00201 D21 0.00742 D22 0.10794 D23 0.02694 D24 0.04027 D25 0.02768 D26 -0.05332 D27 -0.03999 D28 0.09180 D29 0.01080 D30 0.02413 D31 -0.00805 D32 0.04435 D33 0.03546 D34 -0.04736 D35 -0.12287 D36 -0.05716 D37 0.01095 D38 -0.06457 D39 0.00115 D40 -0.02958 D41 -0.10510 D42 -0.03939 D43 -0.07817 D44 -0.04683 D45 -0.03010 D46 -0.05819 D47 -0.02830 D48 -0.04486 D49 -0.06289 D50 -0.03299 D51 -0.04956 D52 -0.00726 D53 0.02264 D54 0.00607 D55 0.00555 D56 0.02424 D57 -0.06294 D58 -0.03982 D59 -0.00637 D60 0.01775 D61 -0.06850 D62 -0.03506 D63 -0.01094 D64 -0.04779 D65 -0.01435 D66 0.00978 D67 -0.15264 D68 -0.25804 D69 -0.18031 D70 0.00346 D71 0.15015 D72 0.03355 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79574 0.96135 -0.30957 -0.39211 -0.24895 DIIS coeff's: 0.34815 -0.08384 -0.03062 0.00460 0.53781 DIIS coeff's: -1.24063 0.65807 Cosine: 0.920 > 0.000 Length: 0.869 GDIIS step was calculated using 12 of the last 13 vectors. Maximum step size ( 0.204) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.01661515 RMS(Int)= 0.00092895 Iteration 2 RMS(Cart)= 0.00090093 RMS(Int)= 0.00002461 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00002457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87724 0.00100 -0.00102 -0.00086 -0.00190 2.87535 R2 2.88790 0.00131 0.00088 -0.00052 0.00037 2.88828 R3 2.68732 0.00050 -0.00082 -0.00023 -0.00105 2.68627 R4 2.07921 0.00008 0.00064 -0.00002 0.00062 2.07983 R5 2.89842 -0.00077 0.00083 -0.00002 0.00078 2.89919 R6 2.69925 -0.00028 0.00072 0.00069 0.00141 2.70066 R7 2.07453 0.00054 0.00002 -0.00033 -0.00031 2.07423 R8 2.91490 -0.00157 -0.00008 0.00055 0.00050 2.91540 R9 2.69160 0.00122 -0.00118 0.00007 -0.00111 2.69049 R10 2.07182 -0.00023 -0.00133 0.00004 -0.00130 2.07053 R11 2.91448 0.00134 -0.00052 -0.00108 -0.00159 2.91288 R12 2.69288 0.00045 0.00110 0.00023 0.00133 2.69421 R13 2.07802 -0.00014 -0.00107 0.00002 -0.00105 2.07697 R14 2.90444 -0.00034 -0.00026 0.00008 -0.00018 2.90426 R15 2.71127 -0.00069 0.00065 -0.00019 0.00046 2.71173 R16 2.07483 0.00007 0.00016 -0.00015 0.00001 2.07484 R17 2.69290 -0.00070 -0.00004 0.00033 0.00029 2.69319 R18 2.07829 0.00017 -0.00007 0.00011 0.00004 2.07833 R19 1.83798 -0.00036 0.00042 0.00018 0.00060 1.83858 R20 1.84085 -0.00041 0.00070 -0.00020 0.00050 1.84134 R21 1.83866 -0.00015 0.00042 -0.00003 0.00038 1.83904 R22 1.83312 -0.00013 0.00000 0.00011 0.00011 1.83323 R23 1.84196 0.00030 0.00273 0.00037 0.00310 1.84506 R24 1.85021 -0.00060 0.00110 -0.00015 0.00095 1.85115 A1 1.94807 0.00020 -0.00031 0.00048 0.00019 1.94826 A2 1.88209 -0.00061 0.00355 -0.00068 0.00283 1.88492 A3 1.88711 0.00021 -0.00223 -0.00001 -0.00222 1.88490 A4 1.94988 0.00026 -0.00246 0.00032 -0.00213 1.94775 A5 1.88257 -0.00009 0.00180 0.00050 0.00229 1.88486 A6 1.91315 0.00002 -0.00041 -0.00065 -0.00105 1.91210 A7 1.92984 0.00012 -0.00126 0.00004 -0.00121 1.92863 A8 1.92961 0.00058 0.00126 -0.00090 0.00037 1.92998 A9 1.90858 -0.00017 0.00117 0.00075 0.00193 1.91051 A10 1.85862 -0.00047 0.00041 0.00041 0.00082 1.85944 A11 1.89905 0.00028 -0.00071 -0.00043 -0.00114 1.89791 A12 1.93761 -0.00035 -0.00097 0.00011 -0.00086 1.93675 A13 1.93302 -0.00006 0.00266 0.00126 0.00398 1.93700 A14 1.89902 0.00029 0.00601 0.00027 0.00623 1.90525 A15 1.89784 0.00049 0.00075 -0.00155 -0.00082 1.89702 A16 1.93620 0.00025 -0.00764 0.00033 -0.00730 1.92890 A17 1.91740 -0.00082 0.00283 -0.00056 0.00234 1.91974 A18 1.87910 -0.00015 -0.00480 0.00019 -0.00455 1.87455 A19 1.94582 -0.00038 0.00212 0.00046 0.00259 1.94841 A20 1.92752 -0.00065 -0.00691 0.00018 -0.00677 1.92075 A21 1.89513 -0.00019 -0.00041 0.00008 -0.00037 1.89476 A22 1.94964 0.00115 0.00097 -0.00059 0.00031 1.94995 A23 1.89999 0.00045 0.00312 0.00040 0.00354 1.90353 A24 1.84188 -0.00039 0.00124 -0.00057 0.00070 1.84258 A25 1.95867 -0.00054 0.00097 0.00052 0.00150 1.96017 A26 1.91496 0.00079 0.00058 -0.00087 -0.00030 1.91466 A27 1.90212 -0.00022 -0.00134 0.00069 -0.00063 1.90149 A28 1.86555 -0.00042 -0.00024 0.00056 0.00030 1.86585 A29 1.90125 0.00062 0.00009 -0.00025 -0.00016 1.90108 A30 1.92104 -0.00023 -0.00004 -0.00068 -0.00072 1.92032 A31 1.94354 0.00105 0.00038 -0.00075 -0.00034 1.94320 A32 1.94829 -0.00046 -0.00098 0.00005 -0.00092 1.94737 A33 1.89082 -0.00001 0.00066 0.00043 0.00110 1.89192 A34 1.84822 -0.00027 0.00045 -0.00044 -0.00000 1.84822 A35 1.88679 -0.00043 0.00013 0.00080 0.00092 1.88770 A36 1.94566 0.00013 -0.00065 -0.00011 -0.00075 1.94492 A37 1.85026 -0.00023 -0.00124 -0.00027 -0.00150 1.84876 A38 1.84393 -0.00111 0.00093 -0.00088 0.00005 1.84398 A39 1.84272 0.00013 -0.00122 0.00015 -0.00107 1.84165 A40 1.88678 -0.00036 0.00041 0.00004 0.00045 1.88723 A41 1.83411 0.00049 -0.01445 0.00045 -0.01401 1.82010 A42 1.85928 0.00064 -0.00205 0.00110 -0.00095 1.85833 D1 0.99540 -0.00005 0.00114 -0.00182 -0.00066 0.99473 D2 3.04936 -0.00020 0.00166 -0.00185 -0.00018 3.04919 D3 -1.09530 -0.00038 0.00205 -0.00179 0.00028 -1.09502 D4 -3.13982 -0.00001 0.00029 -0.00157 -0.00128 -3.14110 D5 -1.08585 -0.00016 0.00081 -0.00160 -0.00079 -1.08665 D6 1.05267 -0.00033 0.00121 -0.00154 -0.00034 1.05233 D7 -1.07249 -0.00020 0.00053 -0.00271 -0.00219 -1.07467 D8 0.98148 -0.00035 0.00105 -0.00274 -0.00170 0.97978 D9 3.12000 -0.00052 0.00145 -0.00268 -0.00125 3.11875 D10 -0.99819 0.00010 0.00328 0.00278 0.00603 -0.99216 D11 -3.13080 -0.00037 0.00705 0.00139 0.00844 -3.12236 D12 1.11031 -0.00063 0.00899 0.00187 0.01088 1.12119 D13 -3.10706 0.00055 0.00070 0.00309 0.00376 -3.10330 D14 1.04351 0.00008 0.00448 0.00170 0.00617 1.04968 D15 -0.99856 -0.00018 0.00641 0.00219 0.00860 -0.98996 D16 1.07241 0.00043 0.00153 0.00337 0.00486 1.07728 D17 -1.06020 -0.00005 0.00530 0.00197 0.00727 -1.05293 D18 -3.10227 -0.00031 0.00724 0.00246 0.00971 -3.09256 D19 -3.00355 -0.00022 0.01169 -0.00526 0.00642 -2.99712 D20 -0.85668 -0.00021 0.01213 -0.00492 0.00722 -0.84946 D21 1.22907 -0.00014 0.01256 -0.00451 0.00804 1.23711 D22 -0.96160 0.00037 -0.00349 -0.00063 -0.00413 -0.96573 D23 1.10964 0.00003 -0.00282 -0.00018 -0.00300 1.10663 D24 -3.06900 0.00010 -0.00335 -0.00112 -0.00446 -3.07346 D25 -3.05864 -0.00010 -0.00457 0.00019 -0.00439 -3.06303 D26 -0.98740 -0.00045 -0.00390 0.00064 -0.00326 -0.99067 D27 1.11715 -0.00038 -0.00442 -0.00030 -0.00472 1.11243 D28 1.13482 0.00043 -0.00326 0.00005 -0.00322 1.13160 D29 -3.07713 0.00008 -0.00260 0.00051 -0.00209 -3.07922 D30 -0.97257 0.00015 -0.00312 -0.00043 -0.00355 -0.97612 D31 0.76613 -0.00007 -0.00193 -0.00452 -0.00645 0.75968 D32 2.86331 0.00012 -0.00248 -0.00473 -0.00721 2.85611 D33 -1.35534 -0.00001 -0.00362 -0.00494 -0.00856 -1.36389 D34 0.95761 -0.00062 -0.00726 -0.00185 -0.00911 0.94850 D35 -1.22075 -0.00136 -0.00483 -0.00155 -0.00641 -1.22716 D36 3.05071 -0.00042 -0.00232 -0.00102 -0.00336 3.04736 D37 3.06834 -0.00012 -0.00306 -0.00044 -0.00349 3.06486 D38 0.88998 -0.00086 -0.00063 -0.00014 -0.00078 0.88920 D39 -1.12174 0.00008 0.00187 0.00039 0.00227 -1.11947 D40 -1.13925 -0.00067 -0.01181 -0.00036 -0.01217 -1.15142 D41 2.96557 -0.00140 -0.00939 -0.00006 -0.00946 2.95611 D42 0.95385 -0.00047 -0.00688 0.00047 -0.00641 0.94744 D43 1.67700 -0.00250 -0.11360 0.00181 -0.11177 1.56524 D44 -0.45368 -0.00278 -0.11590 -0.00015 -0.11616 -0.56984 D45 -2.55219 -0.00184 -0.11224 0.00023 -0.11192 -2.66411 D46 -0.92472 -0.00008 0.00692 0.00059 0.00749 -0.91723 D47 1.13695 -0.00002 0.00707 -0.00042 0.00666 1.14361 D48 -2.99744 -0.00017 0.00611 -0.00023 0.00588 -2.99156 D49 1.24122 -0.00035 0.00009 0.00073 0.00080 1.24202 D50 -2.98030 -0.00030 0.00024 -0.00028 -0.00003 -2.98033 D51 -0.83150 -0.00044 -0.00072 -0.00009 -0.00082 -0.83231 D52 -3.01495 0.00010 0.00411 -0.00006 0.00401 -3.01094 D53 -0.95329 0.00016 0.00426 -0.00107 0.00319 -0.95010 D54 1.19552 0.00001 0.00330 -0.00088 0.00240 1.19792 D55 1.50336 -0.00005 0.00936 -0.00190 0.00754 1.51090 D56 -0.67282 0.00008 0.01125 -0.00220 0.00895 -0.66387 D57 -2.73492 -0.00082 0.00613 -0.00203 0.00411 -2.73081 D58 0.93073 -0.00008 -0.00094 0.00109 0.00014 0.93087 D59 -1.19026 0.00004 -0.00028 0.00174 0.00146 -1.18880 D60 3.00586 0.00026 0.00017 0.00169 0.00186 3.00772 D61 -1.16939 -0.00046 -0.00206 0.00149 -0.00058 -1.16997 D62 2.99280 -0.00034 -0.00140 0.00213 0.00074 2.99354 D63 0.90574 -0.00013 -0.00095 0.00209 0.00114 0.90688 D64 3.03863 -0.00028 -0.00192 0.00212 0.00020 3.03883 D65 0.91764 -0.00016 -0.00126 0.00277 0.00151 0.91916 D66 -1.16942 0.00005 -0.00080 0.00272 0.00192 -1.16751 D67 0.88050 -0.00135 0.01633 -0.00201 0.01431 0.89481 D68 3.00837 -0.00181 0.01768 -0.00154 0.01614 3.02451 D69 -1.21255 -0.00144 0.01761 -0.00189 0.01573 -1.19682 D70 0.97569 0.00010 -0.01250 0.00551 -0.00702 0.96867 D71 3.09363 0.00095 -0.01234 0.00435 -0.00797 3.08566 D72 -1.14158 0.00034 -0.01226 0.00499 -0.00726 -1.14884 Item Value Threshold Converged? Maximum Force 0.002783 0.002500 NO RMS Force 0.000646 0.001667 YES Maximum Displacement 0.117336 0.010000 NO RMS Displacement 0.016528 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521568 0.000000 3 C 1.528410 2.522982 0.000000 4 C 2.530777 2.970740 1.542764 0.000000 5 C 2.510795 1.534186 2.955568 2.542031 0.000000 6 C 2.961881 2.550651 2.551418 1.541432 1.536869 7 O 2.426172 1.429129 3.779976 4.249824 2.375788 8 O 2.939283 2.428437 3.531693 2.955250 1.434986 9 O 1.421511 2.381697 2.440528 3.795792 3.744191 10 O 3.569835 2.956507 3.029499 2.454142 2.364923 11 O 2.406594 3.761521 1.423747 2.438632 4.252146 12 O 3.031982 3.656178 2.433314 1.425716 3.080138 13 H 1.100600 2.135716 2.141653 2.757267 2.735615 14 H 2.152439 1.097633 2.783588 3.358314 2.154221 15 H 2.147064 2.785148 1.095675 2.176354 3.361109 16 H 3.469273 3.939561 2.160471 1.099083 3.482373 17 H 3.454941 2.157109 3.934237 3.482535 1.097956 18 H 3.915517 3.479667 3.484811 2.157717 2.150584 19 H 2.439052 1.937028 3.910493 4.685429 3.198094 20 H 3.118017 2.485435 4.062281 3.772364 1.939881 21 H 1.925624 3.207848 2.485248 3.940667 4.422616 22 H 4.165367 3.803827 3.289392 2.582552 3.220208 23 H 2.767213 4.085944 1.914757 2.354674 4.311625 24 H 2.886636 3.282537 2.793498 1.945352 2.592923 6 7 8 9 10 6 C 0.000000 7 O 3.762306 0.000000 8 O 2.388258 2.748185 0.000000 9 O 4.271617 2.828617 4.219221 0.000000 10 O 1.425175 4.232700 3.603204 4.605082 0.000000 11 O 3.801799 4.830268 4.532814 2.851497 4.345748 12 O 2.456733 4.644316 2.779211 4.324159 3.701427 13 H 3.301842 2.629327 2.581097 2.068661 4.241628 14 H 2.819122 2.090420 3.365787 2.631523 2.658920 15 H 2.844376 4.114854 4.263657 2.663083 2.770202 16 H 2.165809 5.281600 3.961513 4.588631 2.666905 17 H 2.159162 2.640979 2.084178 4.531607 2.538514 18 H 1.099806 4.517169 2.546482 5.282513 2.094358 19 H 4.446739 0.972934 3.527906 2.330592 4.855112 20 H 3.222292 2.260246 0.974398 4.184368 4.290661 21 H 4.726662 3.735611 4.780379 0.973180 5.111266 22 H 1.957723 5.139085 4.323482 5.172835 0.970106 23 H 3.824847 5.083659 4.307659 3.455682 4.630608 24 H 2.446501 4.044894 1.930194 4.233537 3.830892 11 12 13 14 15 11 O 0.000000 12 O 2.779456 0.000000 13 H 2.639391 2.699134 0.000000 14 H 4.083850 4.350967 3.048583 0.000000 15 H 2.039791 3.369622 3.044592 2.596342 0.000000 16 H 2.715086 2.020389 3.768616 4.132453 2.456349 17 H 5.286550 4.075624 3.744333 2.445826 4.152656 18 H 4.581197 2.611656 4.046277 3.827144 3.857592 19 H 4.770736 5.073390 2.675509 2.428014 4.203823 20 H 5.021669 3.585118 2.679461 3.480027 4.773026 21 H 2.372925 4.352035 2.349784 3.470523 2.767998 22 H 4.426092 3.855493 4.825854 3.489080 2.932892 23 H 0.976363 2.182257 2.631320 4.598295 2.777604 24 H 3.334876 0.979587 2.350436 4.143754 3.767235 16 17 18 19 20 16 H 0.000000 17 H 4.296166 0.000000 18 H 2.535713 2.513404 0.000000 19 H 5.695039 3.566004 5.290715 0.000000 20 H 4.826194 2.353355 3.468855 3.024487 0.000000 21 H 4.606132 5.307419 5.706278 3.231267 4.827986 22 H 2.373781 3.456481 2.378547 5.711264 5.097208 23 H 2.646620 5.391353 4.415871 5.114123 4.850079 24 H 2.796650 3.563909 2.551627 4.549163 2.690079 21 22 23 24 21 H 0.000000 22 H 5.542873 0.000000 23 H 3.015133 4.695046 0.000000 24 H 4.414099 4.195298 2.798888 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652608 1.045724 -0.041384 2 6 0 1.350051 -0.220501 0.433394 3 6 0 -0.799990 1.099635 0.430942 4 6 0 -1.581321 -0.143558 -0.042460 5 6 0 0.590669 -1.464302 -0.046217 6 6 0 -0.884205 -1.449990 0.385650 7 8 0 2.664614 -0.307751 -0.120428 8 8 0 0.605100 -1.516898 -1.480166 9 8 0 1.397802 2.160715 0.429969 10 8 0 -0.877419 -1.600311 1.802859 11 8 0 -1.407966 2.288823 -0.062262 12 8 0 -1.778921 -0.088706 -1.453350 13 1 0 0.652329 1.041511 -1.141976 14 1 0 1.384625 -0.229619 1.530445 15 1 0 -0.811595 1.155149 1.525148 16 1 0 -2.587877 -0.112799 0.397860 17 1 0 1.074250 -2.358899 0.367733 18 1 0 -1.393312 -2.292147 -0.105426 19 1 0 3.047402 0.583194 -0.041104 20 1 0 1.539422 -1.415694 -1.737560 21 1 0 0.855130 2.942070 0.224858 22 1 0 -1.793634 -1.544380 2.116751 23 1 0 -1.777112 2.029402 -0.928124 24 1 0 -0.982170 -0.486811 -1.861138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0174649 0.9996923 0.7168796 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.8260053491 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.154149897 A.U. after 11 cycles Convg = 0.9405D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001972459 RMS 0.000622765 Step number 44 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 2.04D-01 DXMaxT set to 2.88D-01 Eigenvalues --- -14.94526 0.00307 0.00530 0.00640 0.00819 Eigenvalues --- 0.00896 0.01061 0.01081 0.01512 0.02113 Eigenvalues --- 0.02682 0.02873 0.04291 0.04639 0.04917 Eigenvalues --- 0.05009 0.05063 0.05682 0.05779 0.06013 Eigenvalues --- 0.06309 0.06753 0.07016 0.07215 0.07453 Eigenvalues --- 0.07731 0.08115 0.08524 0.10778 0.12598 Eigenvalues --- 0.13173 0.14980 0.15685 0.16080 0.16323 Eigenvalues --- 0.17297 0.17777 0.18721 0.20477 0.21393 Eigenvalues --- 0.22788 0.23644 0.24816 0.26613 0.28329 Eigenvalues --- 0.30830 0.31602 0.33734 0.34244 0.34341 Eigenvalues --- 0.34386 0.34641 0.35273 0.37933 0.39031 Eigenvalues --- 0.41217 0.41549 0.43435 0.43868 0.47037 Eigenvalues --- 0.49136 0.51000 0.51296 0.51570 0.51831 Eigenvalues --- 0.577291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 14.945258 Eigenvector: 1 R1 0.24548 R2 0.14758 R3 0.14097 R4 0.01394 R5 -0.18898 R6 -0.16782 R7 0.08716 R8 -0.14663 R9 0.10553 R10 -0.00686 R11 0.27807 R12 0.16082 R13 0.00086 R14 -0.05135 R15 -0.16885 R16 0.01237 R17 -0.12871 R18 0.03291 R19 -0.11983 R20 -0.14340 R21 -0.03981 R22 -0.03288 R23 0.01428 R24 -0.16413 A1 0.05955 A2 -0.15694 A3 0.04681 A4 0.06589 A5 -0.04302 A6 0.02931 A7 0.05377 A8 0.09585 A9 -0.07242 A10 -0.11001 A11 0.05981 A12 -0.02622 A13 -0.09804 A14 0.05244 A15 0.04569 A16 0.08599 A17 -0.01881 A18 -0.06603 A19 -0.05507 A20 -0.03834 A21 -0.02692 A22 0.11537 A23 0.02981 A24 -0.02587 A25 -0.10406 A26 0.10673 A27 -0.01319 A28 -0.07018 A29 0.11529 A30 -0.03512 A31 0.17382 A32 -0.10202 A33 0.01515 A34 -0.01361 A35 -0.10277 A36 0.03117 A37 0.01114 A38 -0.07184 A39 0.07185 A40 -0.06997 A41 0.16060 A42 0.19615 D1 0.03141 D2 -0.01168 D3 -0.03002 D4 0.04512 D5 0.00203 D6 -0.01631 D7 0.01982 D8 -0.02327 D9 -0.04161 D10 -0.01632 D11 -0.09545 D12 -0.07127 D13 0.09729 D14 0.01816 D15 0.04234 D16 0.04886 D17 -0.03028 D18 -0.00609 D19 -0.00748 D20 0.00242 D21 0.00967 D22 0.10975 D23 0.02682 D24 0.04069 D25 0.03057 D26 -0.05236 D27 -0.03849 D28 0.09117 D29 0.00824 D30 0.02211 D31 -0.00699 D32 0.04497 D33 0.03719 D34 -0.04285 D35 -0.12436 D36 -0.05762 D37 0.01579 D38 -0.06572 D39 0.00102 D40 -0.02432 D41 -0.10583 D42 -0.03909 D43 -0.07538 D44 -0.04341 D45 -0.02980 D46 -0.05786 D47 -0.02756 D48 -0.04466 D49 -0.06327 D50 -0.03297 D51 -0.05007 D52 -0.00936 D53 0.02094 D54 0.00384 D55 -0.00185 D56 0.01477 D57 -0.06685 D58 -0.04164 D59 -0.00844 D60 0.01515 D61 -0.06565 D62 -0.03246 D63 -0.00887 D64 -0.04659 D65 -0.01339 D66 0.01020 D67 -0.14904 D68 -0.25592 D69 -0.17770 D70 -0.00088 D71 0.14378 D72 0.02925 Cosine: -0.776 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.64174 -0.62939 0.38478 -0.65403 0.29364 DIIS coeff's: -0.17823 0.30631 -0.08596 -0.03122 0.02084 DIIS coeff's: 0.43935 -1.00025 0.49243 Cosine: 0.804 > 0.500 Length: 0.881 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00991023 RMS(Int)= 0.00029102 Iteration 2 RMS(Cart)= 0.00028005 RMS(Int)= 0.00002896 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002896 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87535 0.00138 -0.00135 -0.00031 -0.00167 2.87367 R2 2.88828 0.00139 0.00028 0.00030 0.00058 2.88885 R3 2.68627 0.00083 -0.00027 -0.00001 -0.00028 2.68599 R4 2.07983 0.00009 0.00045 -0.00005 0.00040 2.08024 R5 2.89919 -0.00094 0.00076 0.00042 0.00113 2.90032 R6 2.70066 -0.00065 0.00122 0.00038 0.00160 2.70226 R7 2.07423 0.00064 -0.00000 -0.00011 -0.00011 2.07411 R8 2.91540 -0.00157 0.00055 -0.00045 0.00014 2.91554 R9 2.69049 0.00135 -0.00028 -0.00029 -0.00057 2.68992 R10 2.07053 -0.00004 -0.00093 0.00022 -0.00070 2.06982 R11 2.91288 0.00152 -0.00080 -0.00094 -0.00172 2.91117 R12 2.69421 0.00095 0.00101 0.00062 0.00163 2.69584 R13 2.07697 -0.00003 -0.00092 0.00012 -0.00081 2.07616 R14 2.90426 -0.00049 -0.00051 0.00012 -0.00039 2.90387 R15 2.71173 -0.00078 0.00111 0.00010 0.00121 2.71294 R16 2.07484 0.00007 0.00006 -0.00010 -0.00004 2.07480 R17 2.69319 -0.00076 -0.00013 0.00051 0.00038 2.69357 R18 2.07833 0.00018 0.00009 -0.00018 -0.00009 2.07824 R19 1.83858 -0.00063 0.00049 -0.00000 0.00048 1.83906 R20 1.84134 -0.00080 0.00045 -0.00013 0.00031 1.84166 R21 1.83904 -0.00026 0.00022 -0.00013 0.00009 1.83914 R22 1.83323 -0.00020 -0.00011 0.00013 0.00003 1.83326 R23 1.84506 -0.00011 0.00254 -0.00027 0.00227 1.84733 R24 1.85115 -0.00106 0.00077 -0.00031 0.00046 1.85161 A1 1.94826 0.00021 -0.00010 -0.00042 -0.00051 1.94775 A2 1.88492 -0.00076 0.00206 0.00008 0.00208 1.88700 A3 1.88490 0.00024 -0.00124 -0.00041 -0.00162 1.88328 A4 1.94775 0.00033 -0.00136 -0.00078 -0.00212 1.94562 A5 1.88486 -0.00009 0.00159 0.00160 0.00318 1.88804 A6 1.91210 0.00008 -0.00101 -0.00007 -0.00107 1.91103 A7 1.92863 0.00023 -0.00029 -0.00018 -0.00045 1.92818 A8 1.92998 0.00067 0.00057 -0.00039 0.00018 1.93016 A9 1.91051 -0.00034 0.00112 0.00001 0.00114 1.91165 A10 1.85944 -0.00069 0.00053 -0.00061 -0.00007 1.85937 A11 1.89791 0.00041 -0.00095 0.00079 -0.00017 1.89773 A12 1.93675 -0.00029 -0.00105 0.00038 -0.00067 1.93608 A13 1.93700 -0.00036 0.00239 0.00127 0.00374 1.94074 A14 1.90525 0.00032 0.00380 0.00004 0.00380 1.90905 A15 1.89702 0.00043 -0.00003 -0.00051 -0.00058 1.89644 A16 1.92890 0.00041 -0.00544 -0.00068 -0.00613 1.92278 A17 1.91974 -0.00052 0.00111 -0.00036 0.00082 1.92056 A18 1.87455 -0.00027 -0.00204 0.00021 -0.00175 1.87281 A19 1.94841 -0.00032 0.00191 0.00032 0.00226 1.95067 A20 1.92075 -0.00044 -0.00508 0.00125 -0.00387 1.91688 A21 1.89476 -0.00028 -0.00123 0.00021 -0.00109 1.89367 A22 1.94995 0.00095 0.00036 -0.00054 -0.00026 1.94969 A23 1.90353 0.00033 0.00329 -0.00044 0.00286 1.90639 A24 1.84258 -0.00026 0.00086 -0.00088 0.00002 1.84260 A25 1.96017 -0.00067 0.00120 0.00014 0.00135 1.96153 A26 1.91466 0.00095 0.00056 -0.00047 0.00007 1.91473 A27 1.90149 -0.00020 -0.00089 0.00009 -0.00079 1.90070 A28 1.86585 -0.00057 -0.00038 0.00108 0.00068 1.86653 A29 1.90108 0.00072 -0.00001 -0.00046 -0.00047 1.90062 A30 1.92032 -0.00024 -0.00050 -0.00037 -0.00087 1.91945 A31 1.94320 0.00115 0.00013 -0.00085 -0.00068 1.94253 A32 1.94737 -0.00056 -0.00046 0.00001 -0.00044 1.94693 A33 1.89192 0.00007 0.00023 0.00100 0.00124 1.89315 A34 1.84822 -0.00026 0.00015 -0.00105 -0.00092 1.84730 A35 1.88770 -0.00060 0.00025 0.00035 0.00057 1.88828 A36 1.94492 0.00020 -0.00032 0.00049 0.00019 1.94511 A37 1.84876 0.00005 -0.00150 0.00026 -0.00123 1.84752 A38 1.84398 -0.00096 0.00095 -0.00138 -0.00043 1.84356 A39 1.84165 0.00016 -0.00030 -0.00116 -0.00146 1.84019 A40 1.88723 -0.00047 0.00058 -0.00014 0.00044 1.88767 A41 1.82010 0.00148 -0.00872 -0.00022 -0.00894 1.81116 A42 1.85833 0.00086 -0.00161 -0.00014 -0.00174 1.85659 D1 0.99473 0.00007 -0.00047 -0.00094 -0.00140 0.99334 D2 3.04919 -0.00021 0.00037 -0.00204 -0.00165 3.04753 D3 -1.09502 -0.00036 0.00018 -0.00181 -0.00162 -1.09664 D4 -3.14110 0.00011 -0.00081 -0.00213 -0.00297 3.13912 D5 -1.08665 -0.00018 0.00002 -0.00323 -0.00323 -1.08987 D6 1.05233 -0.00033 -0.00017 -0.00300 -0.00319 1.04914 D7 -1.07467 -0.00008 -0.00157 -0.00240 -0.00398 -1.07865 D8 0.97978 -0.00037 -0.00073 -0.00350 -0.00424 0.97554 D9 3.11875 -0.00052 -0.00092 -0.00327 -0.00420 3.11455 D10 -0.99216 0.00001 0.00375 0.00176 0.00547 -0.98669 D11 -3.12236 -0.00048 0.00641 0.00176 0.00815 -3.11421 D12 1.12119 -0.00058 0.00667 0.00178 0.00845 1.12964 D13 -3.10330 0.00060 0.00219 0.00250 0.00464 -3.09867 D14 1.04968 0.00011 0.00484 0.00250 0.00732 1.05700 D15 -0.98996 0.00001 0.00511 0.00252 0.00763 -0.98233 D16 1.07728 0.00036 0.00321 0.00202 0.00519 1.08246 D17 -1.05293 -0.00013 0.00587 0.00202 0.00787 -1.04506 D18 -3.09256 -0.00022 0.00613 0.00203 0.00817 -3.08439 D19 -2.99712 -0.00014 -0.00104 -0.00410 -0.00514 -3.00227 D20 -0.84946 -0.00017 -0.00066 -0.00508 -0.00573 -0.85519 D21 1.23711 -0.00003 -0.00018 -0.00362 -0.00380 1.23330 D22 -0.96573 0.00051 -0.00177 -0.00152 -0.00331 -0.96904 D23 1.10663 0.00001 -0.00115 -0.00040 -0.00155 1.10509 D24 -3.07346 0.00017 -0.00196 -0.00109 -0.00305 -3.07651 D25 -3.06303 -0.00002 -0.00262 -0.00059 -0.00322 -3.06625 D26 -0.99067 -0.00052 -0.00200 0.00053 -0.00146 -0.99213 D27 1.11243 -0.00036 -0.00281 -0.00016 -0.00296 1.10947 D28 1.13160 0.00048 -0.00116 -0.00112 -0.00230 1.12931 D29 -3.07922 -0.00002 -0.00054 -0.00000 -0.00054 -3.07975 D30 -0.97612 0.00015 -0.00135 -0.00069 -0.00204 -0.97816 D31 0.75968 -0.00006 -0.00774 0.00092 -0.00682 0.75286 D32 2.85611 0.00018 -0.00744 0.00012 -0.00732 2.84879 D33 -1.36389 0.00011 -0.00885 0.00091 -0.00793 -1.37182 D34 0.94850 -0.00044 -0.00607 -0.00093 -0.00701 0.94149 D35 -1.22716 -0.00112 -0.00403 -0.00139 -0.00544 -1.23260 D36 3.04736 -0.00041 -0.00162 -0.00113 -0.00277 3.04459 D37 3.06486 0.00000 -0.00339 -0.00048 -0.00385 3.06101 D38 0.88920 -0.00068 -0.00134 -0.00094 -0.00228 0.88692 D39 -1.11947 0.00003 0.00107 -0.00069 0.00039 -1.11907 D40 -1.15142 -0.00040 -0.00836 -0.00087 -0.00924 -1.16066 D41 2.95611 -0.00108 -0.00631 -0.00133 -0.00768 2.94843 D42 0.94744 -0.00037 -0.00390 -0.00108 -0.00500 0.94244 D43 1.56524 -0.00147 -0.06284 0.00171 -0.06110 1.50414 D44 -0.56984 -0.00150 -0.06475 0.00054 -0.06430 -0.63415 D45 -2.66411 -0.00094 -0.06203 0.00124 -0.06073 -2.72483 D46 -0.91723 -0.00030 0.00585 0.00002 0.00585 -0.91138 D47 1.14361 -0.00023 0.00579 -0.00185 0.00396 1.14757 D48 -2.99156 -0.00030 0.00530 -0.00054 0.00477 -2.98679 D49 1.24202 -0.00041 0.00080 0.00150 0.00227 1.24429 D50 -2.98033 -0.00034 0.00074 -0.00037 0.00038 -2.97995 D51 -0.83231 -0.00040 0.00025 0.00094 0.00119 -0.83112 D52 -3.01094 0.00003 0.00411 -0.00016 0.00390 -3.00704 D53 -0.95010 0.00010 0.00405 -0.00203 0.00201 -0.94809 D54 1.19792 0.00003 0.00356 -0.00071 0.00282 1.20074 D55 1.51090 0.00002 0.00952 -0.00124 0.00839 1.51928 D56 -0.66387 0.00007 0.01082 -0.00220 0.00850 -0.65538 D57 -2.73081 -0.00067 0.00603 -0.00086 0.00519 -2.72562 D58 0.93087 -0.00016 -0.00149 0.00152 0.00004 0.93091 D59 -1.18880 0.00002 -0.00112 0.00266 0.00154 -1.18726 D60 3.00772 0.00023 -0.00096 0.00247 0.00151 3.00923 D61 -1.16997 -0.00057 -0.00262 0.00132 -0.00130 -1.17127 D62 2.99354 -0.00039 -0.00226 0.00245 0.00020 2.99374 D63 0.90688 -0.00018 -0.00209 0.00227 0.00017 0.90705 D64 3.03883 -0.00036 -0.00181 0.00141 -0.00040 3.03843 D65 0.91916 -0.00018 -0.00144 0.00254 0.00110 0.92026 D66 -1.16751 0.00003 -0.00128 0.00235 0.00107 -1.16643 D67 0.89481 -0.00137 0.00734 -0.00225 0.00508 0.89988 D68 3.02451 -0.00197 0.00888 -0.00170 0.00718 3.03169 D69 -1.19682 -0.00157 0.00835 -0.00183 0.00654 -1.19028 D70 0.96867 0.00011 -0.00091 0.00561 0.00467 0.97334 D71 3.08566 0.00103 -0.00094 0.00392 0.00301 3.08867 D72 -1.14884 0.00027 -0.00073 0.00398 0.00325 -1.14559 Item Value Threshold Converged? Maximum Force 0.001972 0.002500 YES RMS Force 0.000623 0.001667 YES Maximum Displacement 0.070143 0.010000 NO RMS Displacement 0.009866 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520682 0.000000 3 C 1.528716 2.522066 0.000000 4 C 2.534338 2.971203 1.542837 0.000000 5 C 2.510168 1.534786 2.953343 2.540523 0.000000 6 C 2.964749 2.552136 2.552681 1.540523 1.536664 7 O 2.426266 1.429975 3.780167 4.252130 2.376880 8 O 2.938316 2.429512 3.528282 2.955669 1.435626 9 O 1.421363 2.382647 2.438907 3.796903 3.744962 10 O 3.572106 2.956277 3.033109 2.453174 2.364093 11 O 2.409850 3.762416 1.423444 2.433271 4.247539 12 O 3.035939 3.658560 2.430778 1.426578 3.080094 13 H 1.100814 2.133895 2.144454 2.766957 2.735332 14 H 2.152447 1.097572 2.784174 3.357267 2.154573 15 H 2.146627 2.787674 1.095303 2.176740 3.364829 16 H 3.470870 3.938958 2.159407 1.098655 3.481891 17 H 3.453967 2.157038 3.933028 3.480882 1.097937 18 H 3.918342 3.481205 3.485864 2.157808 2.150798 19 H 2.435911 1.937096 3.908628 4.685685 3.197951 20 H 3.120270 2.488313 4.062179 3.775249 1.940260 21 H 1.924520 3.207949 2.484064 3.941251 4.421486 22 H 4.170776 3.805153 3.296991 2.583993 3.219792 23 H 2.734819 4.056331 1.909015 2.360316 4.285034 24 H 2.895006 3.287482 2.793834 1.945078 2.591286 6 7 8 9 10 6 C 0.000000 7 O 3.764068 0.000000 8 O 2.389195 2.750259 0.000000 9 O 4.273423 2.832448 4.220372 0.000000 10 O 1.425376 4.231928 3.603695 4.605648 0.000000 11 O 3.798451 4.833138 4.524615 2.857351 4.347304 12 O 2.456448 4.649360 2.780459 4.326915 3.701349 13 H 3.307674 2.625958 2.579878 2.067934 4.246166 14 H 2.819662 2.090643 3.366709 2.632337 2.657717 15 H 2.851111 4.117576 4.265293 2.657099 2.780751 16 H 2.166805 5.282809 3.963284 4.586342 2.667315 17 H 2.158622 2.639809 2.084102 4.532350 2.537465 18 H 1.099759 4.518899 2.547986 5.284528 2.094632 19 H 4.447645 0.973190 3.526362 2.332902 4.855405 20 H 3.223284 2.263871 0.974563 4.190044 4.290372 21 H 4.727902 3.737368 4.777456 0.973230 5.113685 22 H 1.958206 5.139770 4.324568 5.176002 0.970121 23 H 3.820402 5.045561 4.269109 3.424090 4.638116 24 H 2.442061 4.053223 1.929514 4.242988 3.827393 11 12 13 14 15 11 O 0.000000 12 O 2.767359 0.000000 13 H 2.642708 2.710315 0.000000 14 H 4.087725 4.351932 3.047744 0.000000 15 H 2.037980 3.367524 3.045904 2.601003 0.000000 16 H 2.707444 2.020822 3.777050 4.129950 2.454015 17 H 5.283213 4.075232 3.742494 2.446231 4.158535 18 H 4.575900 2.611697 4.052496 3.827622 3.864066 19 H 4.772590 5.074881 2.666219 2.430512 4.204330 20 H 5.018970 3.589956 2.680118 3.482197 4.776952 21 H 2.379873 4.351563 2.346373 3.472827 2.762705 22 H 4.431425 3.856925 4.834341 3.489114 2.946549 23 H 0.977563 2.168733 2.588692 4.579625 2.781893 24 H 3.328760 0.979830 2.366263 4.146730 3.768566 16 17 18 19 20 16 H 0.000000 17 H 4.296012 0.000000 18 H 2.539167 2.512853 0.000000 19 H 5.693940 3.565646 5.291287 0.000000 20 H 4.829557 2.350460 3.469141 3.025156 0.000000 21 H 4.603920 5.306877 5.707127 3.230953 4.829537 22 H 2.376912 3.454889 2.378020 5.713220 5.097828 23 H 2.674323 5.367098 4.413233 5.070546 4.808898 24 H 2.795536 3.560570 2.544318 4.554976 2.695318 21 22 23 24 21 H 0.000000 22 H 5.548782 0.000000 23 H 2.985017 4.718206 0.000000 24 H 4.420004 4.192499 2.772985 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686331 1.026630 -0.039375 2 6 0 1.343845 -0.261046 0.431834 3 6 0 -0.764546 1.122971 0.432480 4 6 0 -1.585654 -0.096287 -0.036070 5 6 0 0.545224 -1.479542 -0.050907 6 6 0 -0.927401 -1.424060 0.384564 7 8 0 2.655544 -0.388268 -0.123225 8 8 0 0.555729 -1.527745 -1.485685 9 8 0 1.461847 2.118673 0.436326 10 8 0 -0.920296 -1.579136 1.801461 11 8 0 -1.343839 2.324780 -0.063773 12 8 0 -1.787072 -0.030839 -1.446841 13 1 0 0.690064 1.025362 -1.140181 14 1 0 1.379257 -0.274858 1.528748 15 1 0 -0.774050 1.184073 1.526035 16 1 0 -2.588427 -0.032846 0.408301 17 1 0 1.003005 -2.389717 0.358340 18 1 0 -1.462280 -2.249377 -0.107600 19 1 0 3.062903 0.492304 -0.047382 20 1 0 1.492996 -1.459384 -1.743813 21 1 0 0.943188 2.915204 0.227259 22 1 0 -1.833712 -1.500697 2.118719 23 1 0 -1.667748 2.077385 -0.952316 24 1 0 -1.007287 -0.459171 -1.857371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0178380 0.9991406 0.7168342 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.8039676661 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.154275043 A.U. after 11 cycles Convg = 0.6855D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002533517 RMS 0.000687022 Step number 45 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.47D-01 RLast= 1.16D-01 DXMaxT set to 3.47D-01 Eigenvalues --- -33.02316 0.00310 0.00523 0.00642 0.00809 Eigenvalues --- 0.00980 0.01037 0.01073 0.01567 0.02155 Eigenvalues --- 0.02589 0.02802 0.04313 0.04597 0.04911 Eigenvalues --- 0.05013 0.05049 0.05661 0.05789 0.06059 Eigenvalues --- 0.06288 0.06752 0.06933 0.07217 0.07425 Eigenvalues --- 0.07598 0.08087 0.08468 0.10708 0.12666 Eigenvalues --- 0.13189 0.15174 0.15759 0.16097 0.16460 Eigenvalues --- 0.17358 0.17847 0.18629 0.20472 0.21792 Eigenvalues --- 0.22121 0.23428 0.24469 0.26675 0.28548 Eigenvalues --- 0.30090 0.31550 0.33690 0.34235 0.34348 Eigenvalues --- 0.34380 0.34607 0.35192 0.36788 0.38881 Eigenvalues --- 0.40917 0.41369 0.43254 0.43641 0.46672 Eigenvalues --- 0.49114 0.51159 0.51437 0.51655 0.51891 Eigenvalues --- 0.591131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 33.023160 Eigenvector: 1 R1 0.24404 R2 0.13633 R3 0.13623 R4 0.00938 R5 -0.19383 R6 -0.17802 R7 0.08272 R8 -0.13400 R9 0.10285 R10 -0.01065 R11 0.27605 R12 0.16412 R13 -0.00369 R14 -0.05377 R15 -0.18756 R16 0.01342 R17 -0.13050 R18 0.03091 R19 -0.12388 R20 -0.14859 R21 -0.03805 R22 -0.03175 R23 0.00994 R24 -0.15557 A1 0.06777 A2 -0.15603 A3 0.04525 A4 0.05963 A5 -0.04972 A6 0.03455 A7 0.04914 A8 0.09948 A9 -0.07313 A10 -0.10989 A11 0.05904 A12 -0.02403 A13 -0.10577 A14 0.06761 A15 0.04288 A16 0.07499 A17 -0.00869 A18 -0.06951 A19 -0.05387 A20 -0.05118 A21 -0.01568 A22 0.13007 A23 0.01673 A24 -0.02752 A25 -0.09552 A26 0.10650 A27 -0.01434 A28 -0.08373 A29 0.11601 A30 -0.02933 A31 0.17134 A32 -0.10256 A33 0.01652 A34 -0.01149 A35 -0.10267 A36 0.03055 A37 0.00552 A38 -0.05822 A39 0.06529 A40 -0.07112 A41 0.13233 A42 0.21456 D1 0.03175 D2 -0.01187 D3 -0.02548 D4 0.04370 D5 0.00008 D6 -0.01353 D7 0.02452 D8 -0.01910 D9 -0.03271 D10 -0.02119 D11 -0.09180 D12 -0.07044 D13 0.08989 D14 0.01929 D15 0.04064 D16 0.04295 D17 -0.02766 D18 -0.00630 D19 -0.00932 D20 0.00778 D21 0.00608 D22 0.11839 D23 0.02371 D24 0.04366 D25 0.03734 D26 -0.05734 D27 -0.03739 D28 0.09564 D29 0.00095 D30 0.02091 D31 -0.00214 D32 0.04632 D33 0.03900 D34 -0.03937 D35 -0.13141 D36 -0.06250 D37 0.02636 D38 -0.06567 D39 0.00324 D40 -0.01855 D41 -0.11058 D42 -0.04167 D43 -0.07526 D44 -0.03664 D45 -0.02701 D46 -0.05491 D47 -0.02405 D48 -0.04150 D49 -0.06523 D50 -0.03436 D51 -0.05181 D52 -0.01225 D53 0.01861 D54 0.00116 D55 -0.00818 D56 0.00615 D57 -0.06684 D58 -0.04699 D59 -0.01277 D60 0.01027 D61 -0.06659 D62 -0.03238 D63 -0.00933 D64 -0.04726 D65 -0.01305 D66 0.01000 D67 -0.14366 D68 -0.24865 D69 -0.17421 D70 -0.00122 D71 0.14152 D72 0.02804 DIIS coeff's: 1.38623 0.05259 -0.55187 0.05353 -0.32735 DIIS coeff's: 0.64185 -0.15575 0.08847 -0.04219 0.01152 DIIS coeff's: -0.02942 0.25888 -0.45720 0.07072 Cosine: 0.572 > 0.000 Length: 3.052 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01126289 RMS(Int)= 0.00044105 Iteration 2 RMS(Cart)= 0.00042642 RMS(Int)= 0.00003393 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003392 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87367 0.00181 -0.00087 0.00031 -0.00055 2.87312 R2 2.88885 0.00123 0.00101 -0.00016 0.00084 2.88969 R3 2.68599 0.00104 -0.00052 -0.00013 -0.00066 2.68533 R4 2.08024 0.00009 0.00047 -0.00008 0.00039 2.08063 R5 2.90032 -0.00125 0.00038 0.00096 0.00129 2.90162 R6 2.70226 -0.00103 0.00095 0.00045 0.00140 2.70366 R7 2.07411 0.00065 -0.00014 -0.00015 -0.00030 2.07382 R8 2.91554 -0.00145 -0.00095 -0.00052 -0.00143 2.91411 R9 2.68992 0.00162 0.00028 -0.00042 -0.00013 2.68979 R10 2.06982 0.00008 -0.00052 0.00008 -0.00044 2.06939 R11 2.91117 0.00186 -0.00156 0.00001 -0.00155 2.90962 R12 2.69584 0.00109 0.00139 -0.00029 0.00110 2.69694 R13 2.07616 0.00011 -0.00048 0.00042 -0.00006 2.07609 R14 2.90387 -0.00066 0.00044 -0.00079 -0.00034 2.90354 R15 2.71294 -0.00119 0.00126 -0.00008 0.00118 2.71412 R16 2.07480 0.00008 -0.00010 -0.00000 -0.00010 2.07470 R17 2.69357 -0.00086 0.00020 0.00022 0.00042 2.69399 R18 2.07824 0.00020 0.00019 -0.00026 -0.00007 2.07817 R19 1.83906 -0.00085 0.00022 0.00009 0.00031 1.83938 R20 1.84166 -0.00101 0.00021 0.00023 0.00044 1.84209 R21 1.83914 -0.00029 0.00031 -0.00008 0.00024 1.83937 R22 1.83326 -0.00021 0.00009 0.00005 0.00013 1.83339 R23 1.84733 -0.00070 0.00143 -0.00121 0.00021 1.84754 R24 1.85161 -0.00127 0.00045 0.00004 0.00049 1.85210 A1 1.94775 0.00037 -0.00116 0.00006 -0.00111 1.94663 A2 1.88700 -0.00104 0.00201 0.00056 0.00253 1.88953 A3 1.88328 0.00032 -0.00111 -0.00022 -0.00128 1.88200 A4 1.94562 0.00045 -0.00148 -0.00058 -0.00202 1.94360 A5 1.88804 -0.00027 0.00293 -0.00000 0.00292 1.89096 A6 1.91103 0.00018 -0.00127 0.00019 -0.00107 1.90996 A7 1.92818 0.00033 -0.00036 -0.00029 -0.00062 1.92756 A8 1.93016 0.00074 0.00037 0.00013 0.00049 1.93065 A9 1.91165 -0.00046 0.00043 0.00044 0.00086 1.91250 A10 1.85937 -0.00082 -0.00024 -0.00018 -0.00041 1.85896 A11 1.89773 0.00046 0.00034 0.00007 0.00038 1.89812 A12 1.93608 -0.00025 -0.00054 -0.00021 -0.00076 1.93532 A13 1.94074 -0.00071 0.00227 0.00043 0.00278 1.94353 A14 1.90905 0.00015 0.00419 -0.00115 0.00308 1.91214 A15 1.89644 0.00045 -0.00156 0.00030 -0.00131 1.89513 A16 1.92278 0.00090 -0.00341 0.00085 -0.00265 1.92013 A17 1.92056 -0.00034 0.00156 -0.00049 0.00106 1.92162 A18 1.87281 -0.00043 -0.00323 0.00002 -0.00315 1.86966 A19 1.95067 -0.00025 0.00163 -0.00022 0.00143 1.95209 A20 1.91688 -0.00032 -0.00386 0.00064 -0.00324 1.91364 A21 1.89367 -0.00032 -0.00087 0.00003 -0.00097 1.89270 A22 1.94969 0.00078 -0.00042 -0.00028 -0.00080 1.94889 A23 1.90639 0.00021 0.00358 -0.00044 0.00312 1.90951 A24 1.84260 -0.00012 0.00011 0.00030 0.00044 1.84304 A25 1.96153 -0.00073 0.00071 -0.00015 0.00057 1.96209 A26 1.91473 0.00101 0.00027 -0.00038 -0.00010 1.91464 A27 1.90070 -0.00019 -0.00045 -0.00010 -0.00055 1.90015 A28 1.86653 -0.00071 0.00105 0.00044 0.00148 1.86802 A29 1.90062 0.00084 -0.00033 -0.00022 -0.00054 1.90008 A30 1.91945 -0.00021 -0.00131 0.00043 -0.00088 1.91857 A31 1.94253 0.00119 -0.00121 -0.00035 -0.00156 1.94096 A32 1.94693 -0.00064 0.00017 0.00041 0.00059 1.94752 A33 1.89315 0.00011 0.00105 -0.00019 0.00087 1.89402 A34 1.84730 -0.00012 -0.00082 -0.00000 -0.00082 1.84648 A35 1.88828 -0.00072 0.00098 0.00016 0.00113 1.88941 A36 1.94511 0.00021 -0.00023 -0.00004 -0.00026 1.94485 A37 1.84752 0.00025 0.00018 0.00052 0.00070 1.84822 A38 1.84356 -0.00088 -0.00077 -0.00093 -0.00171 1.84185 A39 1.84019 0.00036 -0.00122 -0.00071 -0.00193 1.83826 A40 1.88767 -0.00058 0.00033 -0.00000 0.00033 1.88799 A41 1.81116 0.00253 -0.00281 -0.00029 -0.00310 1.80806 A42 1.85659 0.00123 -0.00208 0.00028 -0.00180 1.85479 D1 0.99334 0.00013 -0.00036 -0.00086 -0.00123 0.99211 D2 3.04753 -0.00022 -0.00064 -0.00118 -0.00182 3.04571 D3 -1.09664 -0.00035 -0.00082 -0.00105 -0.00187 -1.09851 D4 3.13912 0.00022 -0.00157 -0.00116 -0.00276 3.13636 D5 -1.08987 -0.00013 -0.00186 -0.00148 -0.00334 -1.09322 D6 1.04914 -0.00026 -0.00203 -0.00136 -0.00339 1.04575 D7 -1.07865 0.00005 -0.00256 -0.00076 -0.00335 -1.08200 D8 0.97554 -0.00030 -0.00284 -0.00107 -0.00394 0.97160 D9 3.11455 -0.00043 -0.00302 -0.00095 -0.00398 3.11057 D10 -0.98669 0.00000 0.00302 0.00064 0.00363 -0.98306 D11 -3.11421 -0.00076 0.00303 0.00006 0.00304 -3.11117 D12 1.12964 -0.00058 0.00539 0.00050 0.00584 1.13548 D13 -3.09867 0.00077 0.00230 0.00028 0.00257 -3.09609 D14 1.05700 0.00000 0.00231 -0.00030 0.00198 1.05898 D15 -0.98233 0.00019 0.00467 0.00014 0.00478 -0.97755 D16 1.08246 0.00044 0.00285 0.00040 0.00325 1.08571 D17 -1.04506 -0.00032 0.00287 -0.00018 0.00265 -1.04240 D18 -3.08439 -0.00013 0.00522 0.00026 0.00545 -3.07894 D19 -3.00227 -0.00006 0.01095 -0.00215 0.00884 -2.99343 D20 -0.85519 -0.00002 0.00995 -0.00206 0.00786 -0.84733 D21 1.23330 0.00004 0.01184 -0.00231 0.00952 1.24282 D22 -0.96904 0.00070 -0.00312 -0.00045 -0.00356 -0.97260 D23 1.10509 0.00001 -0.00117 -0.00024 -0.00140 1.10368 D24 -3.07651 0.00024 -0.00288 -0.00001 -0.00288 -3.07938 D25 -3.06625 0.00011 -0.00322 -0.00034 -0.00356 -3.06981 D26 -0.99213 -0.00057 -0.00128 -0.00013 -0.00141 -0.99353 D27 1.10947 -0.00034 -0.00298 0.00010 -0.00288 1.10659 D28 1.12931 0.00062 -0.00261 -0.00003 -0.00264 1.12666 D29 -3.07975 -0.00007 -0.00066 0.00018 -0.00048 -3.08024 D30 -0.97816 0.00016 -0.00237 0.00041 -0.00196 -0.98012 D31 0.75286 -0.00004 -0.00657 -0.00194 -0.00852 0.74434 D32 2.84879 0.00028 -0.00694 -0.00232 -0.00924 2.83955 D33 -1.37182 0.00021 -0.00698 -0.00245 -0.00943 -1.38126 D34 0.94149 -0.00031 -0.00333 0.00020 -0.00315 0.93834 D35 -1.23260 -0.00091 -0.00100 0.00025 -0.00077 -1.23337 D36 3.04459 -0.00041 0.00142 -0.00047 0.00098 3.04557 D37 3.06101 0.00001 0.00119 -0.00038 0.00080 3.06181 D38 0.88692 -0.00058 0.00352 -0.00033 0.00319 0.89010 D39 -1.11907 -0.00009 0.00595 -0.00105 0.00493 -1.11415 D40 -1.16066 -0.00018 -0.00380 -0.00014 -0.00403 -1.16469 D41 2.94843 -0.00078 -0.00147 -0.00009 -0.00164 2.94679 D42 0.94244 -0.00028 0.00095 -0.00080 0.00010 0.94254 D43 1.50414 -0.00080 -0.07700 0.00079 -0.07619 1.42794 D44 -0.63415 -0.00059 -0.08054 0.00045 -0.07998 -0.71412 D45 -2.72483 -0.00043 -0.07829 0.00055 -0.07787 -2.80270 D46 -0.91138 -0.00052 0.00296 -0.00115 0.00179 -0.90959 D47 1.14757 -0.00031 0.00121 -0.00111 0.00013 1.14769 D48 -2.98679 -0.00040 0.00180 -0.00102 0.00079 -2.98600 D49 1.24429 -0.00054 -0.00124 -0.00068 -0.00198 1.24231 D50 -2.97995 -0.00034 -0.00300 -0.00064 -0.00365 -2.98359 D51 -0.83112 -0.00043 -0.00241 -0.00055 -0.00298 -0.83410 D52 -3.00704 -0.00010 0.00084 -0.00075 0.00002 -3.00702 D53 -0.94809 0.00010 -0.00091 -0.00071 -0.00165 -0.94974 D54 1.20074 0.00001 -0.00033 -0.00062 -0.00098 1.19976 D55 1.51928 -0.00001 0.00526 -0.00187 0.00347 1.52276 D56 -0.65538 -0.00001 0.00653 -0.00186 0.00457 -0.65081 D57 -2.72562 -0.00061 0.00232 -0.00136 0.00098 -2.72464 D58 0.93091 -0.00022 0.00067 0.00138 0.00206 0.93297 D59 -1.18726 -0.00003 0.00166 0.00108 0.00274 -1.18452 D60 3.00923 0.00016 0.00187 0.00105 0.00291 3.01214 D61 -1.17127 -0.00056 -0.00081 0.00165 0.00086 -1.17041 D62 2.99374 -0.00038 0.00019 0.00135 0.00154 2.99528 D63 0.90705 -0.00018 0.00039 0.00132 0.00171 0.90876 D64 3.03843 -0.00036 0.00034 0.00101 0.00136 3.03979 D65 0.92026 -0.00017 0.00134 0.00071 0.00205 0.92230 D66 -1.16643 0.00002 0.00154 0.00068 0.00221 -1.16422 D67 0.89988 -0.00135 0.00464 -0.00043 0.00422 0.90410 D68 3.03169 -0.00208 0.00632 -0.00056 0.00576 3.03745 D69 -1.19028 -0.00161 0.00583 -0.00033 0.00550 -1.18478 D70 0.97334 0.00006 -0.01737 0.00611 -0.01127 0.96207 D71 3.08867 0.00106 -0.01929 0.00592 -0.01336 3.07531 D72 -1.14559 0.00023 -0.01872 0.00609 -0.01263 -1.15822 Item Value Threshold Converged? Maximum Force 0.002534 0.002500 NO RMS Force 0.000687 0.001667 YES Maximum Displacement 0.086378 0.010000 NO RMS Displacement 0.011235 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520389 0.000000 3 C 1.529158 2.521236 0.000000 4 C 2.536490 2.970922 1.542082 0.000000 5 C 2.509955 1.535471 2.950974 2.538340 0.000000 6 C 2.967059 2.553041 2.552609 1.539703 1.536485 7 O 2.427036 1.430716 3.780619 4.253171 2.377655 8 O 2.937477 2.430502 3.524930 2.954740 1.436250 9 O 1.421015 2.384309 2.437320 3.796669 3.746181 10 O 3.572885 2.954698 3.034287 2.453160 2.363389 11 O 2.412785 3.763465 1.423374 2.430338 4.244872 12 O 3.035967 3.656869 2.427850 1.427160 3.076058 13 H 1.101022 2.132840 2.147165 2.774027 2.735444 14 H 2.152699 1.097416 2.784567 3.356334 2.155342 15 H 2.145874 2.788278 1.095072 2.176672 3.366066 16 H 3.471979 3.939091 2.157998 1.098621 3.481633 17 H 3.453568 2.157194 3.931574 3.478799 1.097885 18 H 3.921277 3.482733 3.485796 2.157709 2.151454 19 H 2.434446 1.938345 3.908573 4.685657 3.198070 20 H 3.121496 2.489637 4.061252 3.776094 1.939784 21 H 1.922967 3.207743 2.477016 3.936223 4.419759 22 H 4.165132 3.799469 3.290121 2.579830 3.219081 23 H 2.697577 4.027646 1.906833 2.382889 4.267834 24 H 2.895937 3.285001 2.791479 1.944532 2.584378 6 7 8 9 10 6 C 0.000000 7 O 3.765202 0.000000 8 O 2.390851 2.751755 0.000000 9 O 4.274514 2.837505 4.221445 0.000000 10 O 1.425599 4.229869 3.604833 4.604445 0.000000 11 O 3.796457 4.836547 4.520124 2.859773 4.347149 12 O 2.455569 4.648964 2.776195 4.325786 3.701681 13 H 3.312954 2.623838 2.578846 2.067027 4.249442 14 H 2.819750 2.090637 3.367756 2.633665 2.655091 15 H 2.854087 4.118826 4.265166 2.651852 2.785608 16 H 2.168356 5.284063 3.963647 4.583853 2.670835 17 H 2.158030 2.638519 2.083979 4.533944 2.536913 18 H 1.099719 4.520792 2.551595 5.286373 2.094617 19 H 4.448822 0.973355 3.523676 2.338087 4.855692 20 H 3.224229 2.265431 0.974794 4.194412 4.289604 21 H 4.724404 3.743369 4.776945 0.973355 5.107406 22 H 1.958672 5.135034 4.326762 5.165907 0.970190 23 H 3.830838 5.005365 4.241042 3.378244 4.656657 24 H 2.438077 4.052373 1.922491 4.244473 3.823999 11 12 13 14 15 11 O 0.000000 12 O 2.761857 0.000000 13 H 2.647715 2.715490 0.000000 14 H 4.089959 4.350121 3.047282 0.000000 15 H 2.035448 3.365656 3.046947 2.603204 0.000000 16 H 2.700914 2.021621 3.782965 4.129667 2.453291 17 H 5.281318 4.071044 3.741272 2.447332 4.161521 18 H 4.573208 2.612365 4.059141 3.827798 3.866742 19 H 4.775366 5.071341 2.658108 2.434731 4.206001 20 H 5.018738 3.588688 2.680440 3.482927 4.778094 21 H 2.377699 4.347492 2.347687 3.471170 2.749400 22 H 4.422218 3.856204 4.833578 3.481063 2.940497 23 H 0.977676 2.178574 2.541057 4.560990 2.788750 24 H 3.326672 0.980090 2.372843 4.143651 3.766917 16 17 18 19 20 16 H 0.000000 17 H 4.296551 0.000000 18 H 2.541309 2.512269 0.000000 19 H 5.694139 3.565731 5.292597 0.000000 20 H 4.831110 2.346971 3.471285 3.022584 0.000000 21 H 4.594915 5.305710 5.704597 3.237644 4.834279 22 H 2.376262 3.456815 2.382844 5.709034 5.098013 23 H 2.718865 5.352188 4.429515 5.020871 4.773599 24 H 2.795378 3.552588 2.541536 4.551114 2.692835 21 22 23 24 21 H 0.000000 22 H 5.532077 0.000000 23 H 2.934609 4.743595 0.000000 24 H 4.420569 4.189289 2.764042 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690925 1.024886 -0.038674 2 6 0 1.342682 -0.265611 0.431871 3 6 0 -0.760735 1.124449 0.431535 4 6 0 -1.586401 -0.092051 -0.033673 5 6 0 0.538520 -1.480396 -0.053199 6 6 0 -0.933012 -1.421913 0.384936 7 8 0 2.654760 -0.398764 -0.122808 8 8 0 0.548501 -1.525785 -1.488697 9 8 0 1.465986 2.115494 0.440010 10 8 0 -0.922498 -1.577907 1.801936 11 8 0 -1.341025 2.325668 -0.064783 12 8 0 -1.786453 -0.024668 -1.445135 13 1 0 0.699312 1.024877 -1.139663 14 1 0 1.378146 -0.281053 1.528605 15 1 0 -0.769801 1.189654 1.524627 16 1 0 -2.588818 -0.022121 0.410439 17 1 0 0.993936 -2.392974 0.353187 18 1 0 -1.471604 -2.245490 -0.106005 19 1 0 3.063951 0.481707 -0.053853 20 1 0 1.486941 -1.464636 -1.745242 21 1 0 0.943676 2.911213 0.236438 22 1 0 -1.833258 -1.485636 2.123294 23 1 0 -1.599703 2.095251 -0.979028 24 1 0 -1.008823 -0.459277 -1.853770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0178774 0.9992275 0.7172974 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.8795170185 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.154215240 A.U. after 10 cycles Convg = 0.6896D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002757129 RMS 0.000752982 Step number 46 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.21D+00 RLast= 1.41D-01 DXMaxT set to 1.73D-01 Eigenvalues --- -37.10186 0.00310 0.00528 0.00650 0.00793 Eigenvalues --- 0.01025 0.01063 0.01092 0.01588 0.02154 Eigenvalues --- 0.02477 0.02792 0.04305 0.04585 0.04908 Eigenvalues --- 0.05021 0.05087 0.05653 0.05803 0.06102 Eigenvalues --- 0.06292 0.06719 0.06973 0.07242 0.07408 Eigenvalues --- 0.07591 0.08096 0.08425 0.10777 0.12696 Eigenvalues --- 0.13192 0.15140 0.15796 0.16103 0.16608 Eigenvalues --- 0.17361 0.17798 0.18504 0.20280 0.21828 Eigenvalues --- 0.22249 0.23425 0.24409 0.26753 0.28635 Eigenvalues --- 0.29791 0.31454 0.33638 0.34232 0.34306 Eigenvalues --- 0.34361 0.34601 0.35121 0.36081 0.39046 Eigenvalues --- 0.41024 0.41430 0.43353 0.43553 0.46541 Eigenvalues --- 0.49148 0.51169 0.51457 0.51716 0.51881 Eigenvalues --- 0.577841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 37.101864 Eigenvector: 1 R1 0.24372 R2 0.13455 R3 0.13599 R4 0.00874 R5 -0.19460 R6 -0.18165 R7 0.08214 R8 -0.12949 R9 0.10190 R10 -0.01203 R11 0.27842 R12 0.16300 R13 -0.00525 R14 -0.05361 R15 -0.18975 R16 0.01393 R17 -0.13184 R18 0.03061 R19 -0.12401 R20 -0.14676 R21 -0.03763 R22 -0.03158 R23 0.01185 R24 -0.15144 A1 0.06897 A2 -0.15633 A3 0.04501 A4 0.05897 A5 -0.05065 A6 0.03521 A7 0.04944 A8 0.10022 A9 -0.07392 A10 -0.11071 A11 0.05927 A12 -0.02370 A13 -0.10660 A14 0.06887 A15 0.04261 A16 0.07417 A17 -0.00773 A18 -0.06974 A19 -0.05482 A20 -0.05186 A21 -0.01399 A22 0.13205 A23 0.01564 A24 -0.02869 A25 -0.09463 A26 0.10569 A27 -0.01431 A28 -0.08404 A29 0.11603 A30 -0.02906 A31 0.17157 A32 -0.10224 A33 0.01648 A34 -0.01216 A35 -0.10237 A36 0.03035 A37 0.00084 A38 -0.05519 A39 0.06606 A40 -0.07056 A41 0.12794 A42 0.21656 D1 0.03233 D2 -0.01172 D3 -0.02493 D4 0.04426 D5 0.00021 D6 -0.01300 D7 0.02575 D8 -0.01830 D9 -0.03151 D10 -0.02178 D11 -0.09172 D12 -0.07055 D13 0.08934 D14 0.01939 D15 0.04056 D16 0.04241 D17 -0.02754 D18 -0.00637 D19 -0.00968 D20 0.00861 D21 0.00567 D22 0.11965 D23 0.02457 D24 0.04424 D25 0.03803 D26 -0.05705 D27 -0.03738 D28 0.09629 D29 0.00120 D30 0.02087 D31 -0.00216 D32 0.04651 D33 0.03928 D34 -0.03915 D35 -0.13267 D36 -0.06331 D37 0.02738 D38 -0.06614 D39 0.00323 D40 -0.01776 D41 -0.11127 D42 -0.04191 D43 -0.07399 D44 -0.03494 D45 -0.02584 D46 -0.05395 D47 -0.02350 D48 -0.04116 D49 -0.06440 D50 -0.03395 D51 -0.05161 D52 -0.01175 D53 0.01870 D54 0.00104 D55 -0.01017 D56 0.00484 D57 -0.06749 D58 -0.04788 D59 -0.01354 D60 0.00992 D61 -0.06648 D62 -0.03214 D63 -0.00868 D64 -0.04746 D65 -0.01311 D66 0.01034 D67 -0.14313 D68 -0.24768 D69 -0.17322 D70 -0.00176 D71 0.14112 D72 0.02752 DIIS coeff's: 1.42392 -0.63138 0.20583 0.18330 -0.40083 DIIS coeff's: -0.01310 0.36253 -0.07735 -0.03739 0.01402 DIIS coeff's: 0.01931 -0.00799 0.10577 -0.20246 0.05582 Cosine: 0.893 > 0.000 Length: 1.369 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00967012 RMS(Int)= 0.00031566 Iteration 2 RMS(Cart)= 0.00031483 RMS(Int)= 0.00001636 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001636 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87312 0.00199 0.00067 -0.00049 0.00017 2.87328 R2 2.88969 0.00115 0.00002 -0.00024 -0.00020 2.88949 R3 2.68533 0.00136 0.00060 -0.00004 0.00055 2.68588 R4 2.08063 0.00011 -0.00025 0.00006 -0.00019 2.08044 R5 2.90162 -0.00163 -0.00038 0.00033 -0.00008 2.90154 R6 2.70366 -0.00138 -0.00036 0.00069 0.00033 2.70399 R7 2.07382 0.00067 0.00003 -0.00015 -0.00012 2.07370 R8 2.91411 -0.00103 -0.00014 -0.00027 -0.00039 2.91372 R9 2.68979 0.00153 0.00135 -0.00015 0.00121 2.69099 R10 2.06939 0.00010 0.00091 -0.00003 0.00088 2.07027 R11 2.90962 0.00223 0.00051 -0.00004 0.00049 2.91010 R12 2.69694 0.00127 -0.00121 -0.00051 -0.00172 2.69522 R13 2.07609 0.00004 0.00076 -0.00016 0.00060 2.07669 R14 2.90354 -0.00062 0.00030 -0.00017 0.00012 2.90366 R15 2.71412 -0.00156 -0.00005 0.00002 -0.00002 2.71409 R16 2.07470 0.00011 -0.00002 0.00006 0.00005 2.07475 R17 2.69399 -0.00093 -0.00002 0.00033 0.00031 2.69430 R18 2.07817 0.00022 0.00006 -0.00020 -0.00014 2.07803 R19 1.83938 -0.00104 -0.00012 0.00011 -0.00001 1.83937 R20 1.84209 -0.00121 0.00015 0.00018 0.00033 1.84242 R21 1.83937 -0.00032 -0.00020 0.00004 -0.00016 1.83921 R22 1.83339 -0.00027 -0.00005 -0.00000 -0.00005 1.83335 R23 1.84754 -0.00071 -0.00205 -0.00074 -0.00279 1.84475 R24 1.85210 -0.00148 -0.00026 -0.00002 -0.00028 1.85182 A1 1.94663 0.00052 -0.00088 0.00016 -0.00067 1.94596 A2 1.88953 -0.00134 -0.00146 0.00030 -0.00119 1.88835 A3 1.88200 0.00039 0.00103 0.00017 0.00120 1.88320 A4 1.94360 0.00056 0.00117 -0.00023 0.00093 1.94454 A5 1.89096 -0.00042 0.00015 -0.00053 -0.00040 1.89056 A6 1.90996 0.00029 0.00001 0.00015 0.00016 1.91013 A7 1.92756 0.00048 0.00061 0.00008 0.00070 1.92826 A8 1.93065 0.00081 -0.00017 -0.00029 -0.00047 1.93018 A9 1.91250 -0.00062 -0.00058 0.00039 -0.00020 1.91231 A10 1.85896 -0.00097 -0.00063 -0.00001 -0.00064 1.85832 A11 1.89812 0.00050 0.00099 -0.00019 0.00079 1.89891 A12 1.93532 -0.00019 -0.00018 0.00001 -0.00017 1.93516 A13 1.94353 -0.00098 -0.00081 0.00030 -0.00045 1.94308 A14 1.91214 0.00026 -0.00396 -0.00046 -0.00449 1.90765 A15 1.89513 0.00035 -0.00113 0.00039 -0.00074 1.89439 A16 1.92013 0.00103 0.00560 0.00048 0.00609 1.92622 A17 1.92162 -0.00004 -0.00286 -0.00029 -0.00311 1.91851 A18 1.86966 -0.00060 0.00310 -0.00046 0.00269 1.87235 A19 1.95209 -0.00040 -0.00176 -0.00080 -0.00252 1.94958 A20 1.91364 -0.00007 0.00444 0.00159 0.00601 1.91965 A21 1.89270 -0.00028 -0.00101 0.00010 -0.00093 1.89177 A22 1.94889 0.00070 -0.00113 -0.00008 -0.00124 1.94766 A23 1.90951 0.00014 -0.00075 -0.00036 -0.00114 1.90837 A24 1.84304 -0.00008 0.00029 -0.00044 -0.00010 1.84294 A25 1.96209 -0.00080 -0.00017 0.00021 0.00005 1.96215 A26 1.91464 0.00105 -0.00015 -0.00021 -0.00036 1.91428 A27 1.90015 -0.00020 -0.00024 0.00001 -0.00024 1.89991 A28 1.86802 -0.00082 0.00107 -0.00009 0.00098 1.86899 A29 1.90008 0.00100 -0.00042 0.00022 -0.00020 1.89988 A30 1.91857 -0.00024 -0.00009 -0.00014 -0.00023 1.91835 A31 1.94096 0.00134 -0.00029 -0.00030 -0.00056 1.94040 A32 1.94752 -0.00076 0.00129 0.00047 0.00176 1.94928 A33 1.89402 0.00013 -0.00088 -0.00038 -0.00128 1.89275 A34 1.84648 -0.00009 -0.00030 0.00011 -0.00021 1.84627 A35 1.88941 -0.00084 0.00012 0.00013 0.00024 1.88965 A36 1.94485 0.00023 0.00005 -0.00002 0.00004 1.94490 A37 1.84822 0.00019 0.00018 0.00052 0.00070 1.84892 A38 1.84185 -0.00059 -0.00171 0.00012 -0.00159 1.84026 A39 1.83826 0.00067 0.00104 -0.00007 0.00097 1.83923 A40 1.88799 -0.00068 -0.00011 -0.00013 -0.00024 1.88775 A41 1.80806 0.00276 0.01205 -0.00046 0.01159 1.81964 A42 1.85479 0.00162 -0.00016 -0.00063 -0.00079 1.85400 D1 0.99211 0.00023 -0.00036 -0.00132 -0.00167 0.99044 D2 3.04571 -0.00016 -0.00086 -0.00146 -0.00231 3.04340 D3 -1.09851 -0.00029 -0.00159 -0.00138 -0.00296 -1.10147 D4 3.13636 0.00036 -0.00044 -0.00131 -0.00174 3.13462 D5 -1.09322 -0.00004 -0.00094 -0.00145 -0.00239 -1.09560 D6 1.04575 -0.00016 -0.00167 -0.00136 -0.00304 1.04271 D7 -1.08200 0.00019 -0.00066 -0.00087 -0.00154 -1.08354 D8 0.97160 -0.00021 -0.00116 -0.00101 -0.00218 0.96942 D9 3.11057 -0.00033 -0.00189 -0.00093 -0.00283 3.10774 D10 -0.98306 -0.00013 -0.00270 -0.00008 -0.00279 -0.98585 D11 -3.11117 -0.00095 -0.00655 -0.00057 -0.00711 -3.11828 D12 1.13548 -0.00057 -0.00745 0.00002 -0.00743 1.12805 D13 -3.09609 0.00084 -0.00103 -0.00041 -0.00146 -3.09755 D14 1.05898 0.00002 -0.00488 -0.00090 -0.00578 1.05321 D15 -0.97755 0.00040 -0.00578 -0.00031 -0.00609 -0.98365 D16 1.08571 0.00040 -0.00185 -0.00010 -0.00197 1.08374 D17 -1.04240 -0.00042 -0.00571 -0.00059 -0.00629 -1.04869 D18 -3.07894 -0.00004 -0.00660 -0.00001 -0.00661 -3.08555 D19 -2.99343 -0.00004 -0.00467 -0.00174 -0.00641 -2.99984 D20 -0.84733 0.00006 -0.00599 -0.00148 -0.00746 -0.85480 D21 1.24282 0.00009 -0.00506 -0.00220 -0.00727 1.23556 D22 -0.97260 0.00095 0.00153 0.00076 0.00229 -0.97031 D23 1.10368 0.00011 0.00266 0.00064 0.00330 1.10699 D24 -3.07938 0.00034 0.00232 0.00035 0.00267 -3.07672 D25 -3.06981 0.00029 0.00177 0.00107 0.00284 -3.06697 D26 -0.99353 -0.00054 0.00291 0.00095 0.00386 -0.98967 D27 1.10659 -0.00032 0.00256 0.00066 0.00322 1.10981 D28 1.12666 0.00079 0.00181 0.00117 0.00298 1.12964 D29 -3.08024 -0.00004 0.00295 0.00105 0.00399 -3.07624 D30 -0.98012 0.00018 0.00260 0.00075 0.00335 -0.97677 D31 0.74434 -0.00003 -0.00242 0.00107 -0.00135 0.74298 D32 2.83955 0.00041 -0.00216 0.00100 -0.00115 2.83840 D33 -1.38126 0.00033 -0.00145 0.00077 -0.00067 -1.38193 D34 0.93834 -0.00019 0.00460 0.00121 0.00581 0.94415 D35 -1.23337 -0.00075 0.00410 0.00072 0.00480 -1.22857 D36 3.04557 -0.00046 0.00187 0.00034 0.00222 3.04778 D37 3.06181 0.00018 0.00281 0.00116 0.00400 3.06581 D38 0.89010 -0.00038 0.00231 0.00066 0.00298 0.89309 D39 -1.11415 -0.00010 0.00008 0.00028 0.00040 -1.11374 D40 -1.16469 0.00004 0.00840 0.00072 0.00911 -1.15558 D41 2.94679 -0.00052 0.00790 0.00022 0.00809 2.95488 D42 0.94254 -0.00023 0.00567 -0.00016 0.00551 0.94805 D43 1.42794 0.00016 0.06607 0.00006 0.06616 1.49410 D44 -0.71412 0.00055 0.06608 -0.00033 0.06570 -0.64842 D45 -2.80270 0.00037 0.06435 0.00002 0.06439 -2.73832 D46 -0.90959 -0.00065 -0.00328 -0.00138 -0.00467 -0.91427 D47 1.14769 -0.00038 -0.00303 -0.00114 -0.00417 1.14353 D48 -2.98600 -0.00049 -0.00271 -0.00112 -0.00384 -2.98984 D49 1.24231 -0.00053 0.00036 0.00005 0.00040 1.24271 D50 -2.98359 -0.00025 0.00061 0.00029 0.00091 -2.98269 D51 -0.83410 -0.00037 0.00093 0.00031 0.00124 -0.83287 D52 -3.00702 -0.00013 -0.00039 -0.00076 -0.00116 -3.00817 D53 -0.94974 0.00015 -0.00013 -0.00052 -0.00065 -0.95038 D54 1.19976 0.00003 0.00018 -0.00050 -0.00032 1.19944 D55 1.52276 -0.00002 -0.00480 -0.00006 -0.00482 1.51793 D56 -0.65081 0.00006 -0.00490 -0.00013 -0.00508 -0.65589 D57 -2.72464 -0.00043 -0.00361 0.00060 -0.00300 -2.72764 D58 0.93297 -0.00031 0.00034 0.00068 0.00103 0.93399 D59 -1.18452 -0.00009 -0.00087 0.00021 -0.00065 -1.18518 D60 3.01214 0.00012 -0.00083 0.00011 -0.00071 3.01142 D61 -1.17041 -0.00059 -0.00008 0.00088 0.00080 -1.16962 D62 2.99528 -0.00037 -0.00130 0.00041 -0.00089 2.99440 D63 0.90876 -0.00017 -0.00125 0.00031 -0.00094 0.90781 D64 3.03979 -0.00039 -0.00035 0.00097 0.00063 3.04042 D65 0.92230 -0.00017 -0.00156 0.00051 -0.00105 0.92125 D66 -1.16422 0.00004 -0.00152 0.00041 -0.00111 -1.16533 D67 0.90410 -0.00133 -0.01254 -0.00187 -0.01442 0.88968 D68 3.03745 -0.00219 -0.01218 -0.00179 -0.01397 3.02348 D69 -1.18478 -0.00160 -0.01211 -0.00166 -0.01377 -1.19855 D70 0.96207 0.00004 0.00563 0.00097 0.00658 0.96865 D71 3.07531 0.00118 0.00581 0.00094 0.00677 3.08208 D72 -1.15822 0.00024 0.00580 0.00115 0.00695 -1.15126 Item Value Threshold Converged? Maximum Force 0.002757 0.002500 NO RMS Force 0.000753 0.001667 YES Maximum Displacement 0.073290 0.010000 NO RMS Displacement 0.009733 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520476 0.000000 3 C 1.529050 2.520641 0.000000 4 C 2.535841 2.971060 1.541877 0.000000 5 C 2.510607 1.535431 2.950051 2.538121 0.000000 6 C 2.966694 2.553107 2.550476 1.539960 1.536550 7 O 2.426859 1.430890 3.779990 4.251768 2.377191 8 O 2.939807 2.430151 3.526679 2.954891 1.436237 9 O 1.421307 2.383593 2.438240 3.796943 3.746182 10 O 3.571979 2.955041 3.031190 2.454972 2.363381 11 O 2.409386 3.761239 1.424012 2.435838 4.246782 12 O 3.037936 3.656496 2.432068 1.426250 3.074234 13 H 1.100920 2.133737 2.146698 2.771987 2.738004 14 H 2.152586 1.097354 2.785060 3.359690 2.155846 15 H 2.145577 2.783560 1.095540 2.174575 3.358424 16 H 3.471383 3.939588 2.157362 1.098938 3.481341 17 H 3.453895 2.157004 3.929837 3.478692 1.097911 18 H 3.921131 3.482791 3.483822 2.156931 2.151639 19 H 2.434232 1.938978 3.908699 4.684535 3.197875 20 H 3.113010 2.481766 4.053986 3.770550 1.938790 21 H 1.923835 3.208029 2.482064 3.939473 4.421205 22 H 4.167706 3.802063 3.291476 2.584593 3.219169 23 H 2.734341 4.059326 1.914553 2.376739 4.293326 24 H 2.895439 3.281997 2.793008 1.943081 2.581519 6 7 8 9 10 6 C 0.000000 7 O 3.764915 0.000000 8 O 2.391754 2.748509 0.000000 9 O 4.273832 2.837439 4.223550 0.000000 10 O 1.425764 4.230989 3.605378 4.602511 0.000000 11 O 3.799280 4.833240 4.526816 2.853213 4.346574 12 O 2.454018 4.645923 2.774949 4.329531 3.701396 13 H 3.313662 2.623608 2.583714 2.067318 4.249607 14 H 2.821871 2.090625 3.367716 2.631071 2.657656 15 H 2.844742 4.115820 4.261463 2.655047 2.773476 16 H 2.167982 5.283365 3.963781 4.584257 2.672401 17 H 2.157958 2.639277 2.083826 4.533119 2.536176 18 H 1.099646 4.520287 2.552515 5.286016 2.094734 19 H 4.448830 0.973351 3.520719 2.338511 4.857393 20 H 3.223713 2.254661 0.974969 4.185037 4.288986 21 H 4.726481 3.741815 4.779636 0.973270 5.109041 22 H 1.958637 5.137641 4.327297 5.168329 0.970166 23 H 3.835147 5.046230 4.278802 3.415368 4.651489 24 H 2.436905 4.046332 1.920658 4.245103 3.823212 11 12 13 14 15 11 O 0.000000 12 O 2.776714 0.000000 13 H 2.645797 2.716366 0.000000 14 H 4.087075 4.352214 3.047712 0.000000 15 H 2.038311 3.367995 3.046735 2.598840 0.000000 16 H 2.706475 2.021003 3.780807 4.133708 2.451840 17 H 5.282136 4.068952 3.744156 2.446543 4.151715 18 H 4.577913 2.609017 4.060324 3.829707 3.857651 19 H 4.770504 5.068899 2.656322 2.435482 4.206109 20 H 5.013786 3.582209 2.673798 3.476142 4.766694 21 H 2.373383 4.354015 2.345846 3.471359 2.760452 22 H 4.426855 3.857955 4.836167 3.486599 2.934658 23 H 0.976199 2.191990 2.590124 4.584087 2.787396 24 H 3.337305 0.979940 2.372682 4.142570 3.765487 16 17 18 19 20 16 H 0.000000 17 H 4.296219 0.000000 18 H 2.539543 2.512781 0.000000 19 H 5.693916 3.566537 5.292217 0.000000 20 H 4.826491 2.350937 3.474270 3.010040 0.000000 21 H 4.598946 5.306357 5.706752 3.235260 4.823978 22 H 2.381141 3.454856 2.380266 5.713091 5.097364 23 H 2.688640 5.375672 4.430982 5.064158 4.809181 24 H 2.794860 3.550002 2.540497 4.545168 2.685893 21 22 23 24 21 H 0.000000 22 H 5.538960 0.000000 23 H 2.970506 4.730225 0.000000 24 H 4.423063 4.190216 2.793326 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699273 1.019169 -0.040761 2 6 0 1.339721 -0.275988 0.432779 3 6 0 -0.751758 1.130896 0.428305 4 6 0 -1.586935 -0.077982 -0.039108 5 6 0 0.525218 -1.485386 -0.048355 6 6 0 -0.946367 -1.411817 0.387547 7 8 0 2.650048 -0.422121 -0.123220 8 8 0 0.538081 -1.537135 -1.483602 9 8 0 1.484203 2.103217 0.437611 10 8 0 -0.938913 -1.563003 1.805253 11 8 0 -1.314092 2.342382 -0.065551 12 8 0 -1.783896 -0.018034 -1.450419 13 1 0 0.707992 1.018207 -1.141646 14 1 0 1.376673 -0.288200 1.529442 15 1 0 -0.760655 1.190226 1.522201 16 1 0 -2.589940 0.001894 0.402780 17 1 0 0.971763 -2.400224 0.362835 18 1 0 -1.492064 -2.231932 -0.101175 19 1 0 3.067147 0.454950 -0.058512 20 1 0 1.477241 -1.472316 -1.737256 21 1 0 0.973069 2.904410 0.227647 22 1 0 -1.850098 -1.467359 2.124338 23 1 0 -1.632358 2.112874 -0.959418 24 1 0 -1.007140 -0.458321 -1.854251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0168899 0.9995501 0.7171762 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.7831763750 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) 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) = -687.154307240 A.U. after 10 cycles Convg = 0.7375D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002305161 RMS 0.000714016 Step number 47 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 1.22D-01 DXMaxT set to 2.45D-01 Eigenvalues --- -54.64539 0.00313 0.00530 0.00671 0.00767 Eigenvalues --- 0.01020 0.01071 0.01087 0.01624 0.02148 Eigenvalues --- 0.02195 0.02789 0.04272 0.04606 0.04869 Eigenvalues --- 0.05006 0.05081 0.05660 0.05812 0.06091 Eigenvalues --- 0.06317 0.06336 0.06976 0.07229 0.07360 Eigenvalues --- 0.07570 0.08059 0.08394 0.10480 0.12457 Eigenvalues --- 0.13526 0.15458 0.15740 0.16033 0.16472 Eigenvalues --- 0.17166 0.17493 0.18036 0.19895 0.21588 Eigenvalues --- 0.22075 0.23232 0.24217 0.26700 0.28570 Eigenvalues --- 0.28990 0.31416 0.33353 0.34018 0.34232 Eigenvalues --- 0.34357 0.34586 0.34788 0.35411 0.38960 Eigenvalues --- 0.41149 0.41387 0.43241 0.43795 0.44310 Eigenvalues --- 0.48887 0.50686 0.51227 0.51495 0.51870 Eigenvalues --- 0.520941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 54.645388 Eigenvector: 1 R1 0.24576 R2 0.12953 R3 0.13610 R4 0.00756 R5 -0.19784 R6 -0.18810 R7 0.08198 R8 -0.12025 R9 0.09182 R10 -0.01436 R11 0.28267 R12 0.16750 R13 -0.00798 R14 -0.04928 R15 -0.19039 R16 0.01436 R17 -0.13614 R18 0.03148 R19 -0.12582 R20 -0.14904 R21 -0.03766 R22 -0.03237 R23 0.02805 R24 -0.14724 A1 0.07157 A2 -0.15826 A3 0.04556 A4 0.05906 A5 -0.05336 A6 0.03672 A7 0.04992 A8 0.10072 A9 -0.07587 A10 -0.11149 A11 0.05944 A12 -0.02204 A13 -0.10910 A14 0.07511 A15 0.04021 A16 0.06792 A17 -0.00291 A18 -0.06966 A19 -0.05638 A20 -0.05490 A21 -0.00989 A22 0.13721 A23 0.01330 A24 -0.03091 A25 -0.09373 A26 0.10131 A27 -0.01212 A28 -0.08272 A29 0.11583 A30 -0.02888 A31 0.17245 A32 -0.10480 A33 0.01754 A34 -0.01124 A35 -0.10354 A36 0.03121 A37 -0.00203 A38 -0.04251 A39 0.06839 A40 -0.06848 A41 0.10482 A42 0.22342 D1 0.03446 D2 -0.00995 D3 -0.02205 D4 0.04692 D5 0.00252 D6 -0.00958 D7 0.02928 D8 -0.01512 D9 -0.02722 D10 -0.02476 D11 -0.08959 D12 -0.07035 D13 0.08699 D14 0.02217 D15 0.04140 D16 0.03992 D17 -0.02491 D18 -0.00568 D19 -0.01000 D20 0.01021 D21 0.00500 D22 0.12308 D23 0.02732 D24 0.04582 D25 0.04112 D26 -0.05465 D27 -0.03614 D28 0.09784 D29 0.00207 D30 0.02058 D31 -0.00178 D32 0.04724 D33 0.04068 D34 -0.03916 D35 -0.13590 D36 -0.06413 D37 0.02903 D38 -0.06772 D39 0.00405 D40 -0.01694 D41 -0.11369 D42 -0.04192 D43 -0.07525 D44 -0.03325 D45 -0.02631 D46 -0.05206 D47 -0.02122 D48 -0.03870 D49 -0.06382 D50 -0.03299 D51 -0.05047 D52 -0.01272 D53 0.01811 D54 0.00064 D55 -0.01228 D56 0.00266 D57 -0.06804 D58 -0.05114 D59 -0.01485 D60 0.00770 D61 -0.06560 D62 -0.02931 D63 -0.00677 D64 -0.04750 D65 -0.01121 D66 0.01133 D67 -0.13707 D68 -0.24224 D69 -0.16718 D70 -0.00293 D71 0.14021 D72 0.02620 Cosine: 0.404 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01159 0.38679 -0.18567 -0.65315 0.44044 Cosine: 0.520 > 0.500 Length: 1.349 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00177895 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87328 0.00201 0.00026 -0.00049 -0.00023 2.87305 R2 2.88949 0.00119 0.00029 0.00004 0.00034 2.88982 R3 2.68588 0.00104 0.00015 -0.00027 -0.00012 2.68576 R4 2.08044 0.00006 -0.00003 0.00005 0.00002 2.08045 R5 2.90154 -0.00154 0.00041 0.00030 0.00072 2.90226 R6 2.70399 -0.00140 0.00028 0.00057 0.00085 2.70484 R7 2.07370 0.00068 -0.00001 -0.00020 -0.00021 2.07349 R8 2.91372 -0.00133 -0.00076 -0.00024 -0.00100 2.91272 R9 2.69099 0.00082 0.00033 0.00007 0.00040 2.69139 R10 2.07027 -0.00010 0.00026 -0.00004 0.00021 2.07048 R11 2.91010 0.00231 -0.00028 0.00021 -0.00006 2.91004 R12 2.69522 0.00131 0.00018 -0.00072 -0.00054 2.69468 R13 2.07669 -0.00001 0.00027 0.00006 0.00033 2.07702 R14 2.90366 -0.00063 -0.00014 -0.00048 -0.00062 2.90304 R15 2.71409 -0.00158 0.00052 -0.00024 0.00028 2.71438 R16 2.07475 0.00011 -0.00005 0.00000 -0.00005 2.07470 R17 2.69430 -0.00111 0.00012 0.00012 0.00025 2.69455 R18 2.07803 0.00025 -0.00007 -0.00005 -0.00012 2.07791 R19 1.83937 -0.00104 -0.00004 0.00013 0.00010 1.83946 R20 1.84242 -0.00119 0.00003 0.00034 0.00037 1.84279 R21 1.83921 -0.00029 -0.00006 0.00015 0.00009 1.83930 R22 1.83335 -0.00024 0.00001 0.00010 0.00010 1.83345 R23 1.84475 0.00020 -0.00083 0.00005 -0.00078 1.84397 R24 1.85182 -0.00125 -0.00013 0.00023 0.00010 1.85192 A1 1.94596 0.00055 -0.00064 0.00002 -0.00060 1.94536 A2 1.88835 -0.00121 0.00019 0.00068 0.00086 1.88921 A3 1.88320 0.00035 0.00014 -0.00023 -0.00010 1.88310 A4 1.94454 0.00044 -0.00031 -0.00022 -0.00054 1.94400 A5 1.89056 -0.00040 0.00082 -0.00011 0.00071 1.89127 A6 1.91013 0.00028 -0.00019 -0.00015 -0.00034 1.90979 A7 1.92826 0.00036 0.00020 -0.00019 0.00001 1.92828 A8 1.93018 0.00086 0.00007 0.00021 0.00028 1.93047 A9 1.91231 -0.00057 -0.00027 0.00076 0.00049 1.91279 A10 1.85832 -0.00093 -0.00055 -0.00016 -0.00071 1.85761 A11 1.89891 0.00050 0.00063 -0.00040 0.00023 1.89914 A12 1.93516 -0.00022 -0.00007 -0.00027 -0.00034 1.93482 A13 1.94308 -0.00088 0.00015 0.00047 0.00063 1.94371 A14 1.90765 0.00062 -0.00076 -0.00048 -0.00127 1.90638 A15 1.89439 0.00037 -0.00029 -0.00010 -0.00039 1.89400 A16 1.92622 0.00050 0.00093 -0.00006 0.00089 1.92710 A17 1.91851 -0.00007 -0.00047 -0.00027 -0.00073 1.91778 A18 1.87235 -0.00053 0.00041 0.00043 0.00085 1.87320 A19 1.94958 -0.00040 -0.00012 -0.00029 -0.00040 1.94917 A20 1.91965 -0.00059 0.00094 -0.00048 0.00045 1.92010 A21 1.89177 -0.00012 -0.00047 -0.00008 -0.00053 1.89124 A22 1.94766 0.00118 -0.00053 0.00007 -0.00046 1.94720 A23 1.90837 0.00010 0.00028 0.00003 0.00030 1.90867 A24 1.84294 -0.00018 -0.00013 0.00082 0.00070 1.84364 A25 1.96215 -0.00076 -0.00015 0.00026 0.00011 1.96226 A26 1.91428 0.00100 0.00010 0.00033 0.00044 1.91472 A27 1.89991 -0.00016 -0.00011 -0.00045 -0.00056 1.89936 A28 1.86899 -0.00083 0.00062 -0.00020 0.00041 1.86940 A29 1.89988 0.00097 -0.00024 0.00014 -0.00010 1.89977 A30 1.91835 -0.00022 -0.00022 -0.00008 -0.00030 1.91804 A31 1.94040 0.00140 -0.00062 -0.00012 -0.00073 1.93967 A32 1.94928 -0.00088 0.00057 0.00023 0.00080 1.95007 A33 1.89275 0.00016 0.00011 -0.00044 -0.00033 1.89242 A34 1.84627 -0.00005 -0.00053 0.00050 -0.00003 1.84624 A35 1.88965 -0.00087 0.00017 0.00041 0.00058 1.89023 A36 1.94490 0.00025 0.00027 -0.00056 -0.00029 1.94461 A37 1.84892 -0.00001 0.00069 -0.00044 0.00025 1.84917 A38 1.84026 -0.00056 -0.00081 -0.00069 -0.00150 1.83876 A39 1.83923 0.00040 -0.00060 -0.00016 -0.00075 1.83848 A40 1.88775 -0.00063 0.00002 -0.00025 -0.00023 1.88752 A41 1.81964 0.00085 0.00317 -0.00080 0.00237 1.82201 A42 1.85400 0.00187 -0.00068 0.00056 -0.00012 1.85388 D1 0.99044 0.00024 -0.00052 -0.00048 -0.00098 0.98946 D2 3.04340 -0.00015 -0.00103 -0.00065 -0.00167 3.04173 D3 -1.10147 -0.00024 -0.00124 -0.00034 -0.00159 -1.10305 D4 3.13462 0.00032 -0.00119 -0.00028 -0.00146 3.13316 D5 -1.09560 -0.00007 -0.00170 -0.00045 -0.00215 -1.09775 D6 1.04271 -0.00015 -0.00191 -0.00015 -0.00206 1.04065 D7 -1.08354 0.00019 -0.00124 -0.00021 -0.00144 -1.08498 D8 0.96942 -0.00020 -0.00175 -0.00039 -0.00213 0.96729 D9 3.10774 -0.00029 -0.00197 -0.00008 -0.00204 3.10569 D10 -0.98585 -0.00019 -0.00008 0.00020 0.00012 -0.98573 D11 -3.11828 -0.00067 -0.00085 0.00029 -0.00055 -3.11883 D12 1.12805 -0.00058 -0.00075 0.00010 -0.00065 1.12740 D13 -3.09755 0.00067 0.00034 -0.00053 -0.00020 -3.09774 D14 1.05321 0.00019 -0.00044 -0.00044 -0.00086 1.05234 D15 -0.98365 0.00028 -0.00033 -0.00063 -0.00096 -0.98461 D16 1.08374 0.00030 0.00023 -0.00014 0.00009 1.08383 D17 -1.04869 -0.00017 -0.00054 -0.00005 -0.00058 -1.04927 D18 -3.08555 -0.00009 -0.00044 -0.00024 -0.00068 -3.08623 D19 -2.99984 -0.00007 -0.00048 0.00052 0.00003 -2.99981 D20 -0.85480 0.00008 -0.00135 0.00087 -0.00048 -0.85528 D21 1.23556 0.00005 -0.00064 0.00049 -0.00015 1.23541 D22 -0.97031 0.00096 -0.00028 -0.00017 -0.00045 -0.97076 D23 1.10699 0.00010 0.00047 -0.00004 0.00044 1.10743 D24 -3.07672 0.00034 0.00020 -0.00021 -0.00001 -3.07673 D25 -3.06697 0.00028 -0.00014 -0.00023 -0.00036 -3.06734 D26 -0.98967 -0.00058 0.00061 -0.00009 0.00052 -0.98915 D27 1.10981 -0.00034 0.00034 -0.00027 0.00007 1.10988 D28 1.12964 0.00080 -0.00009 0.00040 0.00031 1.12995 D29 -3.07624 -0.00006 0.00066 0.00053 0.00119 -3.07505 D30 -0.97677 0.00018 0.00039 0.00036 0.00075 -0.97602 D31 0.74298 0.00003 -0.00202 -0.00109 -0.00312 0.73986 D32 2.83840 0.00038 -0.00208 -0.00130 -0.00337 2.83502 D33 -1.38193 0.00030 -0.00168 -0.00202 -0.00370 -1.38563 D34 0.94415 -0.00032 0.00133 -0.00020 0.00114 0.94528 D35 -1.22857 -0.00113 0.00141 0.00028 0.00169 -1.22688 D36 3.04778 -0.00053 0.00130 -0.00040 0.00091 3.04869 D37 3.06581 0.00022 0.00108 -0.00053 0.00056 3.06637 D38 0.89309 -0.00059 0.00116 -0.00005 0.00111 0.89420 D39 -1.11374 0.00001 0.00105 -0.00073 0.00034 -1.11341 D40 -1.15558 -0.00017 0.00189 -0.00020 0.00170 -1.15388 D41 2.95488 -0.00098 0.00197 0.00028 0.00225 2.95713 D42 0.94805 -0.00038 0.00186 -0.00040 0.00147 0.94953 D43 1.49410 -0.00071 0.00664 0.00114 0.00778 1.50188 D44 -0.64842 -0.00035 0.00639 0.00090 0.00726 -0.64116 D45 -2.73832 -0.00024 0.00610 0.00100 0.00712 -2.73120 D46 -0.91427 -0.00047 -0.00139 0.00003 -0.00136 -0.91563 D47 1.14353 -0.00019 -0.00209 0.00073 -0.00136 1.14217 D48 -2.98984 -0.00034 -0.00130 -0.00013 -0.00143 -2.99127 D49 1.24271 -0.00066 -0.00065 -0.00077 -0.00141 1.24130 D50 -2.98269 -0.00038 -0.00135 -0.00007 -0.00141 -2.98410 D51 -0.83287 -0.00053 -0.00056 -0.00093 -0.00148 -0.83435 D52 -3.00817 -0.00012 -0.00094 0.00030 -0.00064 -3.00881 D53 -0.95038 0.00016 -0.00164 0.00100 -0.00064 -0.95102 D54 1.19944 0.00001 -0.00085 0.00014 -0.00071 1.19873 D55 1.51793 -0.00008 -0.00021 -0.00134 -0.00155 1.51638 D56 -0.65589 0.00002 -0.00037 -0.00065 -0.00103 -0.65692 D57 -2.72764 -0.00062 -0.00035 -0.00122 -0.00157 -2.72921 D58 0.93399 -0.00040 0.00078 0.00037 0.00115 0.93514 D59 -1.18518 -0.00010 0.00077 -0.00015 0.00062 -1.18456 D60 3.01142 0.00009 0.00065 0.00002 0.00068 3.01210 D61 -1.16962 -0.00063 0.00033 -0.00007 0.00026 -1.16935 D62 2.99440 -0.00033 0.00032 -0.00059 -0.00027 2.99413 D63 0.90781 -0.00014 0.00020 -0.00041 -0.00021 0.90761 D64 3.04042 -0.00042 0.00038 0.00007 0.00045 3.04087 D65 0.92125 -0.00012 0.00037 -0.00045 -0.00008 0.92117 D66 -1.16533 0.00006 0.00025 -0.00028 -0.00002 -1.16536 D67 0.88968 -0.00126 -0.00371 -0.00241 -0.00612 0.88356 D68 3.02348 -0.00210 -0.00345 -0.00202 -0.00547 3.01802 D69 -1.19855 -0.00154 -0.00350 -0.00202 -0.00552 -1.20407 D70 0.96865 0.00000 -0.00033 -0.00102 -0.00135 0.96730 D71 3.08208 0.00118 -0.00109 -0.00072 -0.00181 3.08027 D72 -1.15126 0.00023 -0.00106 -0.00023 -0.00128 -1.15255 Item Value Threshold Converged? Maximum Force 0.002305 0.002500 YES RMS Force 0.000714 0.001667 YES Maximum Displacement 0.008254 0.010000 YES RMS Displacement 0.001780 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.002 ! ! R2 R(1,3) 1.5291 -DE/DX = 0.0012 ! ! R3 R(1,9) 1.4213 -DE/DX = 0.001 ! ! R4 R(1,13) 1.1009 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.5354 -DE/DX = -0.0015 ! ! R6 R(2,7) 1.4309 -DE/DX = -0.0014 ! ! R7 R(2,14) 1.0974 -DE/DX = 0.0007 ! ! R8 R(3,4) 1.5419 -DE/DX = -0.0013 ! ! R9 R(3,11) 1.424 -DE/DX = 0.0008 ! ! R10 R(3,15) 1.0955 -DE/DX = -0.0001 ! ! R11 R(4,6) 1.54 -DE/DX = 0.0023 ! ! R12 R(4,12) 1.4262 -DE/DX = 0.0013 ! ! R13 R(4,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5366 -DE/DX = -0.0006 ! ! R15 R(5,8) 1.4362 -DE/DX = -0.0016 ! ! R16 R(5,17) 1.0979 -DE/DX = 0.0001 ! ! R17 R(6,10) 1.4258 -DE/DX = -0.0011 ! ! R18 R(6,18) 1.0996 -DE/DX = 0.0002 ! ! R19 R(7,19) 0.9734 -DE/DX = -0.001 ! ! R20 R(8,20) 0.975 -DE/DX = -0.0012 ! ! R21 R(9,21) 0.9733 -DE/DX = -0.0003 ! ! R22 R(10,22) 0.9702 -DE/DX = -0.0002 ! ! R23 R(11,23) 0.9762 -DE/DX = 0.0002 ! ! R24 R(12,24) 0.9799 -DE/DX = -0.0013 ! ! A1 A(2,1,3) 111.4952 -DE/DX = 0.0005 ! ! A2 A(2,1,9) 108.1944 -DE/DX = -0.0012 ! ! A3 A(2,1,13) 107.8997 -DE/DX = 0.0003 ! ! A4 A(3,1,9) 111.4137 -DE/DX = 0.0004 ! ! A5 A(3,1,13) 108.321 -DE/DX = -0.0004 ! ! A6 A(9,1,13) 109.4421 -DE/DX = 0.0003 ! ! A7 A(1,2,5) 110.4813 -DE/DX = 0.0004 ! ! A8 A(1,2,7) 110.5914 -DE/DX = 0.0009 ! ! A9 A(1,2,14) 109.567 -DE/DX = -0.0006 ! ! A10 A(5,2,7) 106.4737 -DE/DX = -0.0009 ! ! A11 A(5,2,14) 108.7993 -DE/DX = 0.0005 ! ! A12 A(7,2,14) 110.8763 -DE/DX = -0.0002 ! ! A13 A(1,3,4) 111.33 -DE/DX = -0.0009 ! ! A14 A(1,3,11) 109.3003 -DE/DX = 0.0006 ! ! A15 A(1,3,15) 108.5404 -DE/DX = 0.0004 ! ! A16 A(4,3,11) 110.3642 -DE/DX = 0.0005 ! ! A17 A(4,3,15) 109.9226 -DE/DX = -0.0001 ! ! A18 A(11,3,15) 107.2778 -DE/DX = -0.0005 ! ! A19 A(3,4,6) 111.7025 -DE/DX = -0.0004 ! ! A20 A(3,4,12) 109.9877 -DE/DX = -0.0006 ! ! A21 A(3,4,16) 108.3907 -DE/DX = -0.0001 ! ! A22 A(6,4,12) 111.5925 -DE/DX = 0.0012 ! ! A23 A(6,4,16) 109.3418 -DE/DX = 0.0001 ! ! A24 A(12,4,16) 105.5926 -DE/DX = -0.0002 ! ! A25 A(2,5,6) 112.4227 -DE/DX = -0.0008 ! ! A26 A(2,5,8) 109.6801 -DE/DX = 0.001 ! ! A27 A(2,5,17) 108.8571 -DE/DX = -0.0002 ! ! A28 A(6,5,8) 107.0853 -DE/DX = -0.0008 ! ! A29 A(6,5,17) 108.855 -DE/DX = 0.001 ! ! A30 A(8,5,17) 109.9132 -DE/DX = -0.0002 ! ! A31 A(4,6,5) 111.177 -DE/DX = 0.0014 ! ! A32 A(4,6,10) 111.6854 -DE/DX = -0.0009 ! ! A33 A(4,6,18) 108.4464 -DE/DX = 0.0002 ! ! A34 A(5,6,10) 105.7834 -DE/DX = -0.0001 ! ! A35 A(5,6,18) 108.2689 -DE/DX = -0.0009 ! ! A36 A(10,6,18) 111.4343 -DE/DX = 0.0002 ! ! A37 A(2,7,19) 105.9355 -DE/DX = 0.0 ! ! A38 A(5,8,20) 105.4394 -DE/DX = -0.0006 ! ! A39 A(1,9,21) 105.3802 -DE/DX = 0.0004 ! ! A40 A(6,10,22) 108.1601 -DE/DX = -0.0006 ! ! A41 A(3,11,23) 104.2579 -DE/DX = 0.0009 ! ! A42 A(4,12,24) 106.2264 -DE/DX = 0.0019 ! ! D1 D(3,1,2,5) 56.7479 -DE/DX = 0.0002 ! ! D2 D(3,1,2,7) 174.3741 -DE/DX = -0.0002 ! ! D3 D(3,1,2,14) -63.1095 -DE/DX = -0.0002 ! ! D4 D(9,1,2,5) 179.6005 -DE/DX = 0.0003 ! ! D5 D(9,1,2,7) -62.7734 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 59.743 -DE/DX = -0.0002 ! ! D7 D(13,1,2,5) -62.0824 -DE/DX = 0.0002 ! ! D8 D(13,1,2,7) 55.5438 -DE/DX = -0.0002 ! ! D9 D(13,1,2,14) 178.0602 -DE/DX = -0.0003 ! ! D10 D(2,1,3,4) -56.485 -DE/DX = -0.0002 ! ! D11 D(2,1,3,11) -178.6643 -DE/DX = -0.0007 ! ! D12 D(2,1,3,15) 64.6325 -DE/DX = -0.0006 ! ! D13 D(9,1,3,4) -177.4764 -DE/DX = 0.0007 ! ! D14 D(9,1,3,11) 60.3443 -DE/DX = 0.0002 ! ! D15 D(9,1,3,15) -56.3589 -DE/DX = 0.0003 ! ! D16 D(13,1,3,4) 62.0937 -DE/DX = 0.0003 ! ! D17 D(13,1,3,11) -60.0856 -DE/DX = -0.0002 ! ! D18 D(13,1,3,15) -176.7888 -DE/DX = -0.0001 ! ! D19 D(2,1,9,21) -171.8783 -DE/DX = -0.0001 ! ! D20 D(3,1,9,21) -48.9762 -DE/DX = 0.0001 ! ! D21 D(13,1,9,21) 70.7922 -DE/DX = 0.0 ! ! D22 D(1,2,5,6) -55.5948 -DE/DX = 0.001 ! ! D23 D(1,2,5,8) 63.4258 -DE/DX = 0.0001 ! ! D24 D(1,2,5,17) -176.283 -DE/DX = 0.0003 ! ! D25 D(7,2,5,6) -175.7245 -DE/DX = 0.0003 ! ! D26 D(7,2,5,8) -56.7039 -DE/DX = -0.0006 ! ! D27 D(7,2,5,17) 63.5873 -DE/DX = -0.0003 ! ! D28 D(14,2,5,6) 64.7236 -DE/DX = 0.0008 ! ! D29 D(14,2,5,8) -176.2558 -DE/DX = -0.0001 ! ! D30 D(14,2,5,17) -55.9646 -DE/DX = 0.0002 ! ! D31 D(1,2,7,19) 42.5697 -DE/DX = 0.0 ! ! D32 D(5,2,7,19) 162.6283 -DE/DX = 0.0004 ! ! D33 D(14,2,7,19) -79.1788 -DE/DX = 0.0003 ! ! D34 D(1,3,4,6) 54.0956 -DE/DX = -0.0003 ! ! D35 D(1,3,4,12) -70.392 -DE/DX = -0.0011 ! ! D36 D(1,3,4,16) 174.6251 -DE/DX = -0.0005 ! ! D37 D(11,3,4,6) 175.6578 -DE/DX = 0.0002 ! ! D38 D(11,3,4,12) 51.1702 -DE/DX = -0.0006 ! ! D39 D(11,3,4,16) -63.8128 -DE/DX = 0.0 ! ! D40 D(15,3,4,6) -66.2101 -DE/DX = -0.0002 ! ! D41 D(15,3,4,12) 169.3022 -DE/DX = -0.001 ! ! D42 D(15,3,4,16) 54.3193 -DE/DX = -0.0004 ! ! D43 D(1,3,11,23) 85.6056 -DE/DX = -0.0007 ! ! D44 D(4,3,11,23) -37.1518 -DE/DX = -0.0004 ! ! D45 D(15,3,11,23) -156.8939 -DE/DX = -0.0002 ! ! D46 D(3,4,6,5) -52.3836 -DE/DX = -0.0005 ! ! D47 D(3,4,6,10) 65.5192 -DE/DX = -0.0002 ! ! D48 D(3,4,6,18) -171.3052 -DE/DX = -0.0003 ! ! D49 D(12,4,6,5) 71.2019 -DE/DX = -0.0007 ! ! D50 D(12,4,6,10) -170.8953 -DE/DX = -0.0004 ! ! D51 D(12,4,6,18) -47.7197 -DE/DX = -0.0005 ! ! D52 D(16,4,6,5) -172.3557 -DE/DX = -0.0001 ! ! D53 D(16,4,6,10) -54.4529 -DE/DX = 0.0002 ! ! D54 D(16,4,6,18) 68.7227 -DE/DX = 0.0 ! ! D55 D(3,4,12,24) 86.9712 -DE/DX = -0.0001 ! ! D56 D(6,4,12,24) -37.5799 -DE/DX = 0.0 ! ! D57 D(16,4,12,24) -156.2821 -DE/DX = -0.0006 ! ! D58 D(2,5,6,4) 53.5139 -DE/DX = -0.0004 ! ! D59 D(2,5,6,10) -67.9057 -DE/DX = -0.0001 ! ! D60 D(2,5,6,18) 172.5419 -DE/DX = 0.0001 ! ! D61 D(8,5,6,4) -67.014 -DE/DX = -0.0006 ! ! D62 D(8,5,6,10) 171.5663 -DE/DX = -0.0003 ! ! D63 D(8,5,6,18) 52.0139 -DE/DX = -0.0001 ! ! D64 D(17,5,6,4) 174.2033 -DE/DX = -0.0004 ! ! D65 D(17,5,6,10) 52.7837 -DE/DX = -0.0001 ! ! D66 D(17,5,6,18) -66.7688 -DE/DX = 0.0001 ! ! D67 D(2,5,8,20) 50.9749 -DE/DX = -0.0013 ! ! D68 D(6,5,8,20) 173.2329 -DE/DX = -0.0021 ! ! D69 D(17,5,8,20) -68.6719 -DE/DX = -0.0015 ! ! D70 D(4,6,10,22) 55.4995 -DE/DX = 0.0 ! ! D71 D(5,6,10,22) 176.5903 -DE/DX = 0.0012 ! ! D72 D(18,6,10,22) -65.9624 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520476 0.000000 3 C 1.529050 2.520641 0.000000 4 C 2.535841 2.971060 1.541877 0.000000 5 C 2.510607 1.535431 2.950051 2.538121 0.000000 6 C 2.966694 2.553107 2.550476 1.539960 1.536550 7 O 2.426859 1.430890 3.779990 4.251768 2.377191 8 O 2.939807 2.430151 3.526679 2.954891 1.436237 9 O 1.421307 2.383593 2.438240 3.796943 3.746182 10 O 3.571979 2.955041 3.031190 2.454972 2.363381 11 O 2.409386 3.761239 1.424012 2.435838 4.246782 12 O 3.037936 3.656496 2.432068 1.426250 3.074234 13 H 1.100920 2.133737 2.146698 2.771987 2.738004 14 H 2.152586 1.097354 2.785060 3.359690 2.155846 15 H 2.145577 2.783560 1.095540 2.174575 3.358424 16 H 3.471383 3.939588 2.157362 1.098938 3.481341 17 H 3.453895 2.157004 3.929837 3.478692 1.097911 18 H 3.921131 3.482791 3.483822 2.156931 2.151639 19 H 2.434232 1.938978 3.908699 4.684535 3.197875 20 H 3.113010 2.481766 4.053986 3.770550 1.938790 21 H 1.923835 3.208029 2.482064 3.939473 4.421205 22 H 4.167706 3.802063 3.291476 2.584593 3.219169 23 H 2.734341 4.059326 1.914553 2.376739 4.293326 24 H 2.895439 3.281997 2.793008 1.943081 2.581519 6 7 8 9 10 6 C 0.000000 7 O 3.764915 0.000000 8 O 2.391754 2.748509 0.000000 9 O 4.273832 2.837439 4.223550 0.000000 10 O 1.425764 4.230989 3.605378 4.602511 0.000000 11 O 3.799280 4.833240 4.526816 2.853213 4.346574 12 O 2.454018 4.645923 2.774949 4.329531 3.701396 13 H 3.313662 2.623608 2.583714 2.067318 4.249607 14 H 2.821871 2.090625 3.367716 2.631071 2.657656 15 H 2.844742 4.115820 4.261463 2.655047 2.773476 16 H 2.167982 5.283365 3.963781 4.584257 2.672401 17 H 2.157958 2.639277 2.083826 4.533119 2.536176 18 H 1.099646 4.520287 2.552515 5.286016 2.094734 19 H 4.448830 0.973351 3.520719 2.338511 4.857393 20 H 3.223713 2.254661 0.974969 4.185037 4.288986 21 H 4.726481 3.741815 4.779636 0.973270 5.109041 22 H 1.958637 5.137641 4.327297 5.168329 0.970166 23 H 3.835147 5.046230 4.278802 3.415368 4.651489 24 H 2.436905 4.046332 1.920658 4.245103 3.823212 11 12 13 14 15 11 O 0.000000 12 O 2.776714 0.000000 13 H 2.645797 2.716366 0.000000 14 H 4.087075 4.352214 3.047712 0.000000 15 H 2.038311 3.367995 3.046735 2.598840 0.000000 16 H 2.706475 2.021003 3.780807 4.133708 2.451840 17 H 5.282136 4.068952 3.744156 2.446543 4.151715 18 H 4.577913 2.609017 4.060324 3.829707 3.857651 19 H 4.770504 5.068899 2.656322 2.435482 4.206109 20 H 5.013786 3.582209 2.673798 3.476142 4.766694 21 H 2.373383 4.354015 2.345846 3.471359 2.760452 22 H 4.426855 3.857955 4.836167 3.486599 2.934658 23 H 0.976199 2.191990 2.590124 4.584087 2.787396 24 H 3.337305 0.979940 2.372682 4.142570 3.765487 16 17 18 19 20 16 H 0.000000 17 H 4.296219 0.000000 18 H 2.539543 2.512781 0.000000 19 H 5.693916 3.566537 5.292217 0.000000 20 H 4.826491 2.350937 3.474270 3.010040 0.000000 21 H 4.598946 5.306357 5.706752 3.235260 4.823978 22 H 2.381141 3.454856 2.380266 5.713091 5.097364 23 H 2.688640 5.375672 4.430982 5.064158 4.809181 24 H 2.794860 3.550002 2.540497 4.545168 2.685893 21 22 23 24 21 H 0.000000 22 H 5.538960 0.000000 23 H 2.970506 4.730225 0.000000 24 H 4.423063 4.190216 2.793326 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699273 1.019169 -0.040761 2 6 0 1.339721 -0.275988 0.432779 3 6 0 -0.751758 1.130896 0.428305 4 6 0 -1.586935 -0.077982 -0.039108 5 6 0 0.525218 -1.485386 -0.048355 6 6 0 -0.946367 -1.411817 0.387547 7 8 0 2.650048 -0.422121 -0.123220 8 8 0 0.538081 -1.537135 -1.483602 9 8 0 1.484203 2.103217 0.437611 10 8 0 -0.938913 -1.563003 1.805253 11 8 0 -1.314092 2.342382 -0.065551 12 8 0 -1.783896 -0.018034 -1.450419 13 1 0 0.707992 1.018207 -1.141646 14 1 0 1.376673 -0.288200 1.529442 15 1 0 -0.760655 1.190226 1.522201 16 1 0 -2.589940 0.001894 0.402780 17 1 0 0.971763 -2.400224 0.362835 18 1 0 -1.492064 -2.231932 -0.101175 19 1 0 3.067147 0.454950 -0.058512 20 1 0 1.477241 -1.472316 -1.737256 21 1 0 0.973069 2.904410 0.227647 22 1 0 -1.850098 -1.467359 2.124338 23 1 0 -1.632358 2.112874 -0.959418 24 1 0 -1.007140 -0.458321 -1.854251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0168899 0.9995501 0.7171762 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17064 -19.16770 -19.15647 -19.15308 -19.15171 Alpha occ. eigenvalues -- -19.15052 -10.25348 -10.25065 -10.24638 -10.24049 Alpha occ. eigenvalues -- -10.23653 -10.23495 -1.05884 -1.03978 -1.03879 Alpha occ. eigenvalues -- -1.03030 -1.01296 -1.00652 -0.80852 -0.73575 Alpha occ. eigenvalues -- -0.73011 -0.63823 -0.62668 -0.57927 -0.55028 Alpha occ. eigenvalues -- -0.54319 -0.53435 -0.49628 -0.48925 -0.48218 Alpha occ. eigenvalues -- -0.46049 -0.45951 -0.45258 -0.42072 -0.41238 Alpha occ. eigenvalues -- -0.39083 -0.38361 -0.37663 -0.36526 -0.35682 Alpha occ. eigenvalues -- -0.34427 -0.32126 -0.30606 -0.30255 -0.28416 Alpha occ. eigenvalues -- -0.27800 -0.27450 -0.25469 Alpha virt. eigenvalues -- 0.03848 0.06961 0.07983 0.09572 0.10539 Alpha virt. eigenvalues -- 0.12924 0.13860 0.14139 0.14629 0.16314 Alpha virt. eigenvalues -- 0.16982 0.17443 0.18065 0.19974 0.20985 Alpha virt. eigenvalues -- 0.21122 0.22050 0.25082 0.25517 0.26888 Alpha virt. eigenvalues -- 0.28602 0.30531 0.32392 0.33934 0.53975 Alpha virt. eigenvalues -- 0.54750 0.55894 0.56017 0.57631 0.58846 Alpha virt. eigenvalues -- 0.59443 0.63230 0.64342 0.64961 0.65532 Alpha virt. eigenvalues -- 0.68042 0.71792 0.71932 0.73656 0.76144 Alpha virt. eigenvalues -- 0.77483 0.77959 0.79754 0.81353 0.81987 Alpha virt. eigenvalues -- 0.83103 0.84670 0.85400 0.87353 0.87838 Alpha virt. eigenvalues -- 0.89094 0.89951 0.91598 0.93707 0.95542 Alpha virt. eigenvalues -- 0.98530 0.99123 0.99845 1.01005 1.01392 Alpha virt. eigenvalues -- 1.05045 1.05907 1.07414 1.09042 1.09535 Alpha virt. eigenvalues -- 1.13170 1.14841 1.19019 1.21029 1.24175 Alpha virt. eigenvalues -- 1.25035 1.26267 1.26913 1.28283 1.32418 Alpha virt. eigenvalues -- 1.36075 1.40380 1.41889 1.45665 1.48255 Alpha virt. eigenvalues -- 1.50832 1.53776 1.54351 1.58348 1.59348 Alpha virt. eigenvalues -- 1.61628 1.62828 1.67391 1.72001 1.73814 Alpha virt. eigenvalues -- 1.76122 1.77509 1.79452 1.79828 1.81037 Alpha virt. eigenvalues -- 1.81913 1.83906 1.87359 1.87829 1.89158 Alpha virt. eigenvalues -- 1.90174 1.94876 1.95069 1.96798 1.99429 Alpha virt. eigenvalues -- 2.00221 2.04495 2.07728 2.09851 2.10348 Alpha virt. eigenvalues -- 2.13190 2.14494 2.16872 2.17601 2.20227 Alpha virt. eigenvalues -- 2.21532 2.23931 2.30296 2.32342 2.35900 Alpha virt. eigenvalues -- 2.41327 2.42720 2.43360 2.44978 2.45727 Alpha virt. eigenvalues -- 2.48538 2.49515 2.51135 2.54084 2.55649 Alpha virt. eigenvalues -- 2.57117 2.63021 2.65156 2.67733 2.72114 Alpha virt. eigenvalues -- 2.75280 2.78470 2.85856 2.88584 2.91909 Alpha virt. eigenvalues -- 2.94264 2.96122 3.06009 3.08356 3.72192 Alpha virt. eigenvalues -- 3.79572 3.85124 3.89811 3.93636 3.99345 Alpha virt. eigenvalues -- 4.35373 4.38563 4.44045 4.62548 4.73165 Alpha virt. eigenvalues -- 4.77005 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.107779 2 C 0.122480 3 C 0.112035 4 C 0.068824 5 C 0.100156 6 C 0.094388 7 O -0.666050 8 O -0.661788 9 O -0.663034 10 O -0.630523 11 O -0.651850 12 O -0.668507 13 H 0.109591 14 H 0.152666 15 H 0.144792 16 H 0.132860 17 H 0.155225 18 H 0.148473 19 H 0.417780 20 H 0.421980 21 H 0.409624 22 H 0.402106 23 H 0.406745 24 H 0.434246 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.217370 2 C 0.275146 3 C 0.256827 4 C 0.201684 5 C 0.255381 6 C 0.242861 7 O -0.248269 8 O -0.239808 9 O -0.253409 10 O -0.228416 11 O -0.245106 12 O -0.234261 13 H 0.000000 14 H 0.000000 15 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1826.3120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4155 Y= -0.4575 Z= -0.1165 Tot= 0.6289 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H12O6\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\muco_inositol_8908\\0,1\C,-0.11245089 53,-1.227035638,-0.1053023857\C,1.2362007546,-0.5974585279,-0.41613826 15\C,-1.2663739881,-0.3325879387,-0.5596370196\C,-1.1737476192,1.06884 09636,0.0766024524\C,1.3440902448,0.7896225703,0.2334100079\C,0.196260 6851,1.7225376576,-0.1826943073\O,2.2976373116,-1.3855476367,0.1313236 563\O,1.2857268289,0.6602935208,1.6626212331\O,-0.163654917,-2.5001235 142,-0.7351751594\O,0.3979230198,1.9913868355,-1.5682830992\O,-2.50322 83328,-0.9506566039,-0.2190596747\O,-1.4627548014,0.9912234233,1.47110 53958\H,-0.182702384,-1.3549827097,0.9858980254\H,1.349650162,-0.48913 42305,-1.5022233242\H,-1.233827622,-0.2497340541,-1.651554605\H,-1.964 772765,1.6982581913,-0.3544172915\H,2.2976288241,1.2466337932,-0.06207 8684\H,0.2630769996,2.6407383631,0.4186918403\H,2.0658587244,-2.312357 6118,-0.0549935507\H,1.9489972944,-0.017417982,1.8892115125\H,-1.08050 18312,-2.8068681367,-0.6231320276\H,-0.3411513035,2.5364080617,-1.8812 410182\H,-2.6652049538,-0.6725952769,0.7025750057\H,-0.6141191092,0.78 49288727,1.915562385\\Version=IA64L-G03RevC.02\State=1-A\HF=-687.15430 72\RMSD=7.375e-09\RMSF=9.464e-04\Dipole=-0.014609,0.2363021,0.0718581\ PG=C01 [X(C6H12O6)]\\@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 1 hours 8 minutes 5.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 17:37:30 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3355.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7622. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------ muco_inositol_8908 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.1124508953,-1.227035638,-0.1053023857 C,0,1.2362007546,-0.5974585279,-0.4161382615 C,0,-1.2663739881,-0.3325879387,-0.5596370196 C,0,-1.1737476192,1.0688409636,0.0766024524 C,0,1.3440902448,0.7896225703,0.2334100079 C,0,0.1962606851,1.7225376576,-0.1826943073 O,0,2.2976373116,-1.3855476367,0.1313236563 O,0,1.2857268289,0.6602935208,1.6626212331 O,0,-0.163654917,-2.5001235142,-0.7351751594 O,0,0.3979230198,1.9913868355,-1.5682830992 O,0,-2.5032283328,-0.9506566039,-0.2190596747 O,0,-1.4627548014,0.9912234233,1.4711053958 H,0,-0.182702384,-1.3549827097,0.9858980254 H,0,1.349650162,-0.4891342305,-1.5022233242 H,0,-1.233827622,-0.2497340541,-1.651554605 H,0,-1.964772765,1.6982581913,-0.3544172915 H,0,2.2976288241,1.2466337932,-0.062078684 H,0,0.2630769996,2.6407383631,0.4186918403 H,0,2.0658587244,-2.3123576118,-0.0549935507 H,0,1.9489972944,-0.017417982,1.8892115125 H,0,-1.0805018312,-2.8068681367,-0.6231320276 H,0,-0.3411513035,2.5364080617,-1.8812410182 H,0,-2.6652049538,-0.6725952769,0.7025750057 H,0,-0.6141191092,0.7849288727,1.915562385 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520476 0.000000 3 C 1.529050 2.520641 0.000000 4 C 2.535841 2.971060 1.541877 0.000000 5 C 2.510607 1.535431 2.950051 2.538121 0.000000 6 C 2.966694 2.553107 2.550476 1.539960 1.536550 7 O 2.426859 1.430890 3.779990 4.251768 2.377191 8 O 2.939807 2.430151 3.526679 2.954891 1.436237 9 O 1.421307 2.383593 2.438240 3.796943 3.746182 10 O 3.571979 2.955041 3.031190 2.454972 2.363381 11 O 2.409386 3.761239 1.424012 2.435838 4.246782 12 O 3.037936 3.656496 2.432068 1.426250 3.074234 13 H 1.100920 2.133737 2.146698 2.771987 2.738004 14 H 2.152586 1.097354 2.785060 3.359690 2.155846 15 H 2.145577 2.783560 1.095540 2.174575 3.358424 16 H 3.471383 3.939588 2.157362 1.098938 3.481341 17 H 3.453895 2.157004 3.929837 3.478692 1.097911 18 H 3.921131 3.482791 3.483822 2.156931 2.151639 19 H 2.434232 1.938978 3.908699 4.684535 3.197875 20 H 3.113010 2.481766 4.053986 3.770550 1.938790 21 H 1.923835 3.208029 2.482064 3.939473 4.421205 22 H 4.167706 3.802063 3.291476 2.584593 3.219169 23 H 2.734341 4.059326 1.914553 2.376739 4.293326 24 H 2.895439 3.281997 2.793008 1.943081 2.581519 6 7 8 9 10 6 C 0.000000 7 O 3.764915 0.000000 8 O 2.391754 2.748509 0.000000 9 O 4.273832 2.837439 4.223550 0.000000 10 O 1.425764 4.230989 3.605378 4.602511 0.000000 11 O 3.799280 4.833240 4.526816 2.853213 4.346574 12 O 2.454018 4.645923 2.774949 4.329531 3.701396 13 H 3.313662 2.623608 2.583714 2.067318 4.249607 14 H 2.821871 2.090625 3.367716 2.631071 2.657656 15 H 2.844742 4.115820 4.261463 2.655047 2.773476 16 H 2.167982 5.283365 3.963781 4.584257 2.672401 17 H 2.157958 2.639277 2.083826 4.533119 2.536176 18 H 1.099646 4.520287 2.552515 5.286016 2.094734 19 H 4.448830 0.973351 3.520719 2.338511 4.857393 20 H 3.223713 2.254661 0.974969 4.185037 4.288986 21 H 4.726481 3.741815 4.779636 0.973270 5.109041 22 H 1.958637 5.137641 4.327297 5.168329 0.970166 23 H 3.835147 5.046230 4.278802 3.415368 4.651489 24 H 2.436905 4.046332 1.920658 4.245103 3.823212 11 12 13 14 15 11 O 0.000000 12 O 2.776714 0.000000 13 H 2.645797 2.716366 0.000000 14 H 4.087075 4.352214 3.047712 0.000000 15 H 2.038311 3.367995 3.046735 2.598840 0.000000 16 H 2.706475 2.021003 3.780807 4.133708 2.451840 17 H 5.282136 4.068952 3.744156 2.446543 4.151715 18 H 4.577913 2.609017 4.060324 3.829707 3.857651 19 H 4.770504 5.068899 2.656322 2.435482 4.206109 20 H 5.013786 3.582209 2.673798 3.476142 4.766694 21 H 2.373383 4.354015 2.345846 3.471359 2.760452 22 H 4.426855 3.857955 4.836167 3.486599 2.934658 23 H 0.976199 2.191990 2.590124 4.584087 2.787396 24 H 3.337305 0.979940 2.372682 4.142570 3.765487 16 17 18 19 20 16 H 0.000000 17 H 4.296219 0.000000 18 H 2.539543 2.512781 0.000000 19 H 5.693916 3.566537 5.292217 0.000000 20 H 4.826491 2.350937 3.474270 3.010040 0.000000 21 H 4.598946 5.306357 5.706752 3.235260 4.823978 22 H 2.381141 3.454856 2.380266 5.713091 5.097364 23 H 2.688640 5.375672 4.430982 5.064158 4.809181 24 H 2.794860 3.550002 2.540497 4.545168 2.685893 21 22 23 24 21 H 0.000000 22 H 5.538960 0.000000 23 H 2.970506 4.730225 0.000000 24 H 4.423063 4.190216 2.793326 0.000000 Framework group C1[X(C6H12O6)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699273 1.019169 -0.040761 2 6 0 1.339721 -0.275988 0.432779 3 6 0 -0.751758 1.130896 0.428305 4 6 0 -1.586935 -0.077982 -0.039108 5 6 0 0.525218 -1.485386 -0.048355 6 6 0 -0.946367 -1.411817 0.387547 7 8 0 2.650048 -0.422121 -0.123220 8 8 0 0.538081 -1.537135 -1.483602 9 8 0 1.484203 2.103217 0.437611 10 8 0 -0.938913 -1.563003 1.805253 11 8 0 -1.314092 2.342382 -0.065551 12 8 0 -1.783896 -0.018034 -1.450419 13 1 0 0.707992 1.018207 -1.141646 14 1 0 1.376673 -0.288200 1.529442 15 1 0 -0.760655 1.190226 1.522201 16 1 0 -2.589940 0.001894 0.402780 17 1 0 0.971763 -2.400224 0.362835 18 1 0 -1.492064 -2.231932 -0.101175 19 1 0 3.067147 0.454950 -0.058512 20 1 0 1.477241 -1.472316 -1.737256 21 1 0 0.973069 2.904410 0.227647 22 1 0 -1.850098 -1.467359 2.124338 23 1 0 -1.632358 2.112874 -0.959418 24 1 0 -1.007140 -0.458321 -1.854251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0168899 0.9995501 0.7171762 168 basis functions, 252 primitive gaussians, 168 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 854.7831763750 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) SCF Done: E(RPBE+HF-PBE) = -682.755108907 A.U. after 11 cycles Convg = 0.5886D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 168 NOA= 48 NOB= 48 NVA= 120 NVB= 120 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 140.9385 Anisotropy = 18.3620 XX= 145.6626 YX= 3.3270 ZX= 4.6861 XY= 4.5961 YY= 148.1947 ZY= 9.3306 XZ= 1.3370 YZ= 3.8274 ZZ= 128.9582 Eigenvalues: 126.7613 142.8744 153.1798 2 C Isotropic = 141.1655 Anisotropy = 30.6551 XX= 158.5608 YX= -5.0518 ZX= -5.9589 XY= -4.7793 YY= 135.2335 ZY= 1.2285 XZ= -9.1188 YZ= 5.6072 ZZ= 129.7021 Eigenvalues: 127.2012 134.6930 161.6022 3 C Isotropic = 141.8097 Anisotropy = 27.2507 XX= 150.3055 YX= -7.0599 ZX= -0.4100 XY= -10.0979 YY= 149.2966 ZY= -8.4149 XZ= 4.3167 YZ= -8.4805 ZZ= 125.8270 Eigenvalues: 123.0782 142.3741 159.9768 4 C Isotropic = 137.5301 Anisotropy = 32.4520 XX= 121.7592 YX= 0.0151 ZX= 4.6243 XY= -0.7125 YY= 134.8178 ZY= -17.0109 XZ= 2.5972 YZ= 0.5576 ZZ= 156.0133 Eigenvalues: 121.3605 132.0651 159.1648 5 C Isotropic = 139.4778 Anisotropy = 36.8052 XX= 131.7669 YX= 0.7042 ZX= -12.1064 XY= -0.5970 YY= 123.5932 ZY= -0.3693 XZ= 1.1960 YZ= 2.1091 ZZ= 163.0735 Eigenvalues: 123.5700 130.8489 164.0147 6 C Isotropic = 141.6314 Anisotropy = 42.4792 XX= 123.8122 YX= -1.2880 ZX= 4.7812 XY= 0.4728 YY= 131.2618 ZY= 1.5737 XZ= -3.8734 YZ= -5.9867 ZZ= 169.8201 Eigenvalues: 123.7875 131.1557 169.9508 7 O Isotropic = 322.7949 Anisotropy = 36.3285 XX= 322.3464 YX= -2.1604 ZX= -4.3759 XY= 4.0543 YY= 346.2935 ZY= -9.9286 XZ= -6.7864 YZ= -0.8621 ZZ= 299.7448 Eigenvalues: 297.9149 323.4558 347.0138 8 O Isotropic = 326.7437 Anisotropy = 48.9351 XX= 352.8161 YX= 3.7297 ZX= -19.1939 XY= 0.6442 YY= 310.2544 ZY= -24.7432 XZ= -11.3444 YZ= -0.8479 ZZ= 317.1607 Eigenvalues: 299.2432 321.6209 359.3671 9 O Isotropic = 330.7462 Anisotropy = 42.4980 XX= 319.1446 YX= -31.3220 ZX= -1.0380 XY= -17.4050 YY= 343.9587 ZY= -2.6126 XZ= 31.9405 YZ= 26.4136 ZZ= 329.1354 Eigenvalues: 293.6064 339.5541 359.0782 10 O Isotropic = 309.8207 Anisotropy = 88.8039 XX= 353.4552 YX= -18.7082 ZX= -54.3891 XY= -19.1984 YY= 287.5848 ZY= -11.7887 XZ= -11.1147 YZ= -15.6987 ZZ= 288.4222 Eigenvalues: 259.7196 300.7192 369.0233 11 O Isotropic = 328.1077 Anisotropy = 36.1166 XX= 329.6372 YX= -27.6236 ZX= 7.6902 XY= -1.5570 YY= 308.9588 ZY= 17.5132 XZ= 15.5228 YZ= 5.5942 ZZ= 345.7272 Eigenvalues: 296.4218 335.7159 352.1854 12 O Isotropic = 323.9238 Anisotropy = 53.6800 XX= 342.9671 YX= -25.6911 ZX= -32.8625 XY= -22.4996 YY= 314.3677 ZY= -4.7985 XZ= 3.6608 YZ= 0.0367 ZZ= 314.4365 Eigenvalues: 295.4989 316.5620 359.7104 13 H Isotropic = 28.6949 Anisotropy = 5.5389 XX= 27.4240 YX= 2.4349 ZX= 1.9875 XY= 1.6143 YY= 29.1888 ZY= 2.9272 XZ= 0.2681 YZ= 1.1767 ZZ= 29.4720 Eigenvalues: 26.0827 27.6145 32.3875 14 H Isotropic = 28.2065 Anisotropy = 4.8096 XX= 29.0557 YX= 0.7980 ZX= -0.7149 XY= 0.1996 YY= 24.2772 ZY= -1.2970 XZ= 0.9461 YZ= -0.5939 ZZ= 31.2866 Eigenvalues: 24.0995 29.1071 31.4129 15 H Isotropic = 28.6598 Anisotropy = 4.8584 XX= 25.4864 YX= -1.4493 ZX= -1.3084 XY= -0.9043 YY= 28.7618 ZY= -1.3980 XZ= -0.7558 YZ= 0.8913 ZZ= 31.7312 Eigenvalues: 24.9419 29.1388 31.8988 16 H Isotropic = 28.6737 Anisotropy = 8.5111 XX= 32.5473 YX= -0.0494 ZX= -2.5174 XY= 0.8529 YY= 24.8005 ZY= -0.1796 XZ= -3.7842 YZ= -0.8796 ZZ= 28.6734 Eigenvalues: 24.7293 26.9441 34.3478 17 H Isotropic = 27.7494 Anisotropy = 8.4801 XX= 25.4184 YX= -2.6044 ZX= 0.6867 XY= -2.7606 YY= 30.6249 ZY= -2.3988 XZ= 0.4862 YZ= -4.0043 ZZ= 27.2049 Eigenvalues: 24.0180 25.8274 33.4028 18 H Isotropic = 27.9945 Anisotropy = 7.4280 XX= 26.8057 YX= 4.0957 ZX= 0.4557 XY= 3.9781 YY= 29.7553 ZY= 0.8696 XZ= 0.9202 YZ= 1.6477 ZZ= 27.4224 Eigenvalues: 23.9750 27.0620 32.9465 19 H Isotropic = 30.6260 Anisotropy = 18.6813 XX= 34.9491 YX= 6.2987 ZX= -1.4404 XY= 7.0466 YY= 37.5740 ZY= 2.4340 XZ= -0.8362 YZ= 1.1288 ZZ= 19.3550 Eigenvalues: 18.9526 29.8453 43.0802 20 H Isotropic = 30.0025 Anisotropy = 20.0278 XX= 40.0105 YX= 0.6799 ZX= -6.6284 XY= 1.1877 YY= 20.8934 ZY= 5.3603 XZ= -7.0235 YZ= 3.7546 ZZ= 29.1034 Eigenvalues: 18.1784 28.4747 43.3543 21 H Isotropic = 30.8005 Anisotropy = 19.4396 XX= 30.2774 YX= -3.9099 ZX= 4.1212 XY= -4.2301 YY= 41.9559 ZY= -2.3840 XZ= 2.1635 YZ= -2.9745 ZZ= 20.1682 Eigenvalues: 19.1696 29.4716 43.7602 22 H Isotropic = 32.6725 Anisotropy = 19.6550 XX= 39.9717 YX= -0.1190 ZX= -8.4721 XY= -0.7016 YY= 24.5512 ZY= -2.0421 XZ= -8.3335 YZ= -2.2856 ZZ= 33.4947 Eigenvalues: 23.5442 28.6976 45.7758 23 H Isotropic = 30.6431 Anisotropy = 16.4088 XX= 24.1419 YX= -0.5081 ZX= 7.5338 XY= -1.2969 YY= 29.7942 ZY= 1.4476 XZ= 8.2480 YZ= 0.3126 ZZ= 37.9931 Eigenvalues: 20.4185 29.9284 41.5822 24 H Isotropic = 29.4614 Anisotropy = 21.0520 XX= 35.5007 YX= -10.4677 ZX= -4.5282 XY= -9.5601 YY= 23.5604 ZY= 4.7770 XZ= -3.9293 YZ= 3.4190 ZZ= 29.3230 Eigenvalues: 17.6605 27.2275 43.4960 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13396 -19.12530 -19.11550 -19.11183 -19.11026 Alpha occ. eigenvalues -- -19.10961 -10.24162 -10.23948 -10.23383 -10.22836 Alpha occ. eigenvalues -- -10.22415 -10.22288 -1.08766 -1.06644 -1.06568 Alpha occ. eigenvalues -- -1.05563 -1.03775 -1.03089 -0.83531 -0.75936 Alpha occ. eigenvalues -- -0.75303 -0.65691 -0.64520 -0.59248 -0.56160 Alpha occ. eigenvalues -- -0.55818 -0.54789 -0.50968 -0.49833 -0.49354 Alpha occ. eigenvalues -- -0.47126 -0.46974 -0.46104 -0.42633 -0.41979 Alpha occ. eigenvalues -- -0.39183 -0.38577 -0.37055 -0.35991 -0.35342 Alpha occ. eigenvalues -- -0.34089 -0.31806 -0.30204 -0.30061 -0.28132 Alpha occ. eigenvalues -- -0.27397 -0.27046 -0.25023 Alpha virt. eigenvalues -- 0.06937 0.10672 0.11375 0.13438 0.13569 Alpha virt. eigenvalues -- 0.16826 0.17246 0.17830 0.18793 0.19949 Alpha virt. eigenvalues -- 0.20187 0.20772 0.21370 0.23121 0.24160 Alpha virt. eigenvalues -- 0.24502 0.25643 0.28270 0.29209 0.30913 Alpha virt. eigenvalues -- 0.31606 0.32948 0.36060 0.37549 0.69552 Alpha virt. eigenvalues -- 0.71647 0.73805 0.74668 0.75165 0.75951 Alpha virt. eigenvalues -- 0.78622 0.79646 0.80933 0.82145 0.83312 Alpha virt. eigenvalues -- 0.84713 0.90792 0.91611 0.93159 0.95956 Alpha virt. eigenvalues -- 0.97188 1.02301 1.02710 1.03252 1.05033 Alpha virt. eigenvalues -- 1.05307 1.07048 1.08928 1.10642 1.13153 Alpha virt. eigenvalues -- 1.14833 1.18597 1.33908 1.36412 1.42221 Alpha virt. eigenvalues -- 1.52529 1.55927 1.56774 1.57281 1.58187 Alpha virt. eigenvalues -- 1.59511 1.61269 1.63187 1.64459 1.66194 Alpha virt. eigenvalues -- 1.67332 1.68564 1.70137 1.73434 1.75935 Alpha virt. eigenvalues -- 1.77225 1.78200 1.81240 1.89393 1.92654 Alpha virt. eigenvalues -- 2.04485 2.05788 2.07696 2.09157 2.10150 Alpha virt. eigenvalues -- 2.11734 2.13036 2.14022 2.15202 2.17443 Alpha virt. eigenvalues -- 2.18410 2.20521 2.22561 2.25472 2.28926 Alpha virt. eigenvalues -- 2.31401 2.34816 2.36999 2.41278 2.43629 Alpha virt. eigenvalues -- 2.46663 2.49450 2.51468 2.52471 2.57312 Alpha virt. eigenvalues -- 2.62750 2.63742 2.65348 2.65944 2.68102 Alpha virt. eigenvalues -- 2.69495 2.74824 2.77825 2.81998 2.82235 Alpha virt. eigenvalues -- 2.82551 2.83593 2.83990 2.87733 3.20778 Alpha virt. eigenvalues -- 3.30553 3.35956 3.38567 3.40479 3.44415 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.065966 2 C 0.056190 3 C 0.053115 4 C 0.017199 5 C 0.058226 6 C 0.029511 7 O -0.496983 8 O -0.489955 9 O -0.500014 10 O -0.474143 11 O -0.487755 12 O -0.495890 13 H 0.134671 14 H 0.178663 15 H 0.177466 16 H 0.174009 17 H 0.194405 18 H 0.181886 19 H 0.277476 20 H 0.282278 21 H 0.269302 22 H 0.264260 23 H 0.260665 24 H 0.269455 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.200637 2 C 0.234852 3 C 0.230580 4 C 0.191208 5 C 0.252631 6 C 0.211396 7 O -0.219507 8 O -0.207677 9 O -0.230712 10 O -0.209884 11 O -0.227090 12 O -0.226435 13 H 0.000000 14 H 0.000000 15 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1825.3480 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3400 Y= -0.4523 Z= -0.1305 Tot= 0.5806 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H12O6\MILO\17-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\muco_inositol_8908\\0, 1\C,0,-0.1124508953,-1.227035638,-0.1053023857\C,0,1.2362007546,-0.597 4585279,-0.4161382615\C,0,-1.2663739881,-0.3325879387,-0.5596370196\C, 0,-1.1737476192,1.0688409636,0.0766024524\C,0,1.3440902448,0.789622570 3,0.2334100079\C,0,0.1962606851,1.7225376576,-0.1826943073\O,0,2.29763 73116,-1.3855476367,0.1313236563\O,0,1.2857268289,0.6602935208,1.66262 12331\O,0,-0.163654917,-2.5001235142,-0.7351751594\O,0,0.3979230198,1. 9913868355,-1.5682830992\O,0,-2.5032283328,-0.9506566039,-0.2190596747 \O,0,-1.4627548014,0.9912234233,1.4711053958\H,0,-0.182702384,-1.35498 27097,0.9858980254\H,0,1.349650162,-0.4891342305,-1.5022233242\H,0,-1. 233827622,-0.2497340541,-1.651554605\H,0,-1.964772765,1.6982581913,-0. 3544172915\H,0,2.2976288241,1.2466337932,-0.062078684\H,0,0.2630769996 ,2.6407383631,0.4186918403\H,0,2.0658587244,-2.3123576118,-0.054993550 7\H,0,1.9489972944,-0.017417982,1.8892115125\H,0,-1.0805018312,-2.8068 681367,-0.6231320276\H,0,-0.3411513035,2.5364080617,-1.8812410182\H,0, -2.6652049538,-0.6725952769,0.7025750057\H,0,-0.6141191092,0.784928872 7,1.915562385\\Version=IA64L-G03RevC.02\State=1-A\HF=-682.7551089\RMSD =5.886e-09\Dipole=0.0065405,0.2151378,0.0765165\PG=C01 [X(C6H12O6)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 1 minutes 27.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 17:39:03 2007.