Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7711.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7712. 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) --------------------------------- ----------------- myo_inositol_3437 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2381 -1.4576 -0.002 C 1.1624 -0.8305 0.2436 C -1.4208 -0.4777 0.2553 C -1.2203 0.9142 -0.4097 C 1.3368 0.5689 -0.4107 C 0.1635 1.5284 -0.0719 O 2.1853 -1.7008 -0.2444 O 2.5569 1.1678 0.0265 O -0.3698 -2.6168 0.8236 O 0.3319 2.7794 -0.7395 O -1.6549 -0.3288 1.6553 O -2.249 1.8196 -0.0059 H -0.2941 -1.7988 -1.04 H 1.3193 -0.7274 1.3212 H -2.3326 -0.923 -0.1519 H -1.3065 0.8063 -1.4955 H 1.3995 0.4528 -1.4968 H 0.1948 1.7504 0.9985 H 2.0758 -2.5447 0.2419 H 3.2706 0.5442 -0.223 H -1.2765 -2.9558 0.6733 H 0.2896 2.5783 -1.6978 H -0.8288 0.0487 2.0214 H -3.095 1.4027 -0.2716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.554 estimate D2E/DX2 ! ! R2 R(1,3) 1.5573 estimate D2E/DX2 ! ! R3 R(1,9) 1.4292 estimate D2E/DX2 ! ! R4 R(1,13) 1.0941 estimate D2E/DX2 ! ! R5 R(2,5) 1.5546 estimate D2E/DX2 ! ! R6 R(2,7) 1.4289 estimate D2E/DX2 ! ! R7 R(2,14) 1.0938 estimate D2E/DX2 ! ! R8 R(3,4) 1.5556 estimate D2E/DX2 ! ! R9 R(3,11) 1.4272 estimate D2E/DX2 ! ! R10 R(3,15) 1.0934 estimate D2E/DX2 ! ! R11 R(4,6) 1.5512 estimate D2E/DX2 ! ! R12 R(4,12) 1.4286 estimate D2E/DX2 ! ! R13 R(4,16) 1.0945 estimate D2E/DX2 ! ! R14 R(5,6) 1.5531 estimate D2E/DX2 ! ! R15 R(5,8) 1.4277 estimate D2E/DX2 ! ! R16 R(5,17) 1.0941 estimate D2E/DX2 ! ! R17 R(6,10) 1.428 estimate D2E/DX2 ! ! R18 R(6,18) 1.0936 estimate D2E/DX2 ! ! R19 R(7,19) 0.9801 estimate D2E/DX2 ! ! R20 R(8,20) 0.98 estimate D2E/DX2 ! ! R21 R(9,21) 0.9796 estimate D2E/DX2 ! ! R22 R(10,22) 0.9801 estimate D2E/DX2 ! ! R23 R(11,23) 0.9793 estimate D2E/DX2 ! ! R24 R(12,24) 0.9799 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8537 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.6051 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.7789 estimate D2E/DX2 ! ! A4 A(3,1,9) 110.1771 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.3073 estimate D2E/DX2 ! ! A6 A(9,1,13) 106.8813 estimate D2E/DX2 ! ! A7 A(1,2,5) 113.4424 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.205 estimate D2E/DX2 ! ! A9 A(1,2,14) 108.8446 estimate D2E/DX2 ! ! A10 A(5,2,7) 108.9172 estimate D2E/DX2 ! ! A11 A(5,2,14) 108.2819 estimate D2E/DX2 ! ! A12 A(7,2,14) 106.9279 estimate D2E/DX2 ! ! A13 A(1,3,4) 113.2351 estimate D2E/DX2 ! ! A14 A(1,3,11) 110.6272 estimate D2E/DX2 ! ! A15 A(1,3,15) 108.3929 estimate D2E/DX2 ! ! A16 A(4,3,11) 110.3119 estimate D2E/DX2 ! ! A17 A(4,3,15) 108.2216 estimate D2E/DX2 ! ! A18 A(11,3,15) 105.7252 estimate D2E/DX2 ! ! A19 A(3,4,6) 112.097 estimate D2E/DX2 ! ! A20 A(3,4,12) 110.6971 estimate D2E/DX2 ! ! A21 A(3,4,16) 109.0092 estimate D2E/DX2 ! ! A22 A(6,4,12) 109.2603 estimate D2E/DX2 ! ! A23 A(6,4,16) 108.9845 estimate D2E/DX2 ! ! A24 A(12,4,16) 106.6278 estimate D2E/DX2 ! ! A25 A(2,5,6) 112.3063 estimate D2E/DX2 ! ! A26 A(2,5,8) 110.156 estimate D2E/DX2 ! ! A27 A(2,5,17) 109.1905 estimate D2E/DX2 ! ! A28 A(6,5,8) 108.6412 estimate D2E/DX2 ! ! A29 A(6,5,17) 108.9903 estimate D2E/DX2 ! ! A30 A(8,5,17) 107.4288 estimate D2E/DX2 ! ! A31 A(4,6,5) 112.4459 estimate D2E/DX2 ! ! A32 A(4,6,10) 110.5042 estimate D2E/DX2 ! ! A33 A(4,6,18) 108.6053 estimate D2E/DX2 ! ! A34 A(5,6,10) 110.4974 estimate D2E/DX2 ! ! A35 A(5,6,18) 108.4999 estimate D2E/DX2 ! ! A36 A(10,6,18) 106.0442 estimate D2E/DX2 ! ! A37 A(2,7,19) 105.9609 estimate D2E/DX2 ! ! A38 A(5,8,20) 106.1083 estimate D2E/DX2 ! ! A39 A(1,9,21) 106.1014 estimate D2E/DX2 ! ! A40 A(6,10,22) 105.8 estimate D2E/DX2 ! ! A41 A(3,11,23) 105.5789 estimate D2E/DX2 ! ! A42 A(4,12,24) 105.9861 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -46.9727 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -169.3928 estimate D2E/DX2 ! ! D3 D(3,1,2,14) 73.6427 estimate D2E/DX2 ! ! D4 D(9,1,2,5) -170.1194 estimate D2E/DX2 ! ! D5 D(9,1,2,7) 67.4605 estimate D2E/DX2 ! ! D6 D(9,1,2,14) -49.5041 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 73.8984 estimate D2E/DX2 ! ! D8 D(13,1,2,7) -48.5217 estimate D2E/DX2 ! ! D9 D(13,1,2,14) -165.4863 estimate D2E/DX2 ! ! D10 D(2,1,3,4) 47.3665 estimate D2E/DX2 ! ! D11 D(2,1,3,11) -77.0533 estimate D2E/DX2 ! ! D12 D(2,1,3,15) 167.4573 estimate D2E/DX2 ! ! D13 D(9,1,3,4) 169.6518 estimate D2E/DX2 ! ! D14 D(9,1,3,11) 45.2321 estimate D2E/DX2 ! ! D15 D(9,1,3,15) -70.2573 estimate D2E/DX2 ! ! D16 D(13,1,3,4) -73.7678 estimate D2E/DX2 ! ! D17 D(13,1,3,11) 161.8124 estimate D2E/DX2 ! ! D18 D(13,1,3,15) 46.3231 estimate D2E/DX2 ! ! D19 D(2,1,9,21) 177.3083 estimate D2E/DX2 ! ! D20 D(3,1,9,21) 51.9769 estimate D2E/DX2 ! ! D21 D(13,1,9,21) -65.4901 estimate D2E/DX2 ! ! D22 D(1,2,5,6) 49.7837 estimate D2E/DX2 ! ! D23 D(1,2,5,8) 171.0236 estimate D2E/DX2 ! ! D24 D(1,2,5,17) -71.2281 estimate D2E/DX2 ! ! D25 D(7,2,5,6) 172.9145 estimate D2E/DX2 ! ! D26 D(7,2,5,8) -65.8456 estimate D2E/DX2 ! ! D27 D(7,2,5,17) 51.9027 estimate D2E/DX2 ! ! D28 D(14,2,5,6) -71.149 estimate D2E/DX2 ! ! D29 D(14,2,5,8) 50.0909 estimate D2E/DX2 ! ! D30 D(14,2,5,17) 167.8392 estimate D2E/DX2 ! ! D31 D(1,2,7,19) -59.0015 estimate D2E/DX2 ! ! D32 D(5,2,7,19) 175.9517 estimate D2E/DX2 ! ! D33 D(14,2,7,19) 59.1485 estimate D2E/DX2 ! ! D34 D(1,3,4,6) -50.5683 estimate D2E/DX2 ! ! D35 D(1,3,4,12) -172.8418 estimate D2E/DX2 ! ! D36 D(1,3,4,16) 70.1769 estimate D2E/DX2 ! ! D37 D(11,3,4,6) 74.0227 estimate D2E/DX2 ! ! D38 D(11,3,4,12) -48.2508 estimate D2E/DX2 ! ! D39 D(11,3,4,16) -165.2321 estimate D2E/DX2 ! ! D40 D(15,3,4,6) -170.7567 estimate D2E/DX2 ! ! D41 D(15,3,4,12) 66.9697 estimate D2E/DX2 ! ! D42 D(15,3,4,16) -50.0115 estimate D2E/DX2 ! ! D43 D(1,3,11,23) 61.4433 estimate D2E/DX2 ! ! D44 D(4,3,11,23) -64.6291 estimate D2E/DX2 ! ! D45 D(15,3,11,23) 178.588 estimate D2E/DX2 ! ! D46 D(3,4,6,5) 53.7974 estimate D2E/DX2 ! ! D47 D(3,4,6,10) 177.7828 estimate D2E/DX2 ! ! D48 D(3,4,6,18) -66.2894 estimate D2E/DX2 ! ! D49 D(12,4,6,5) 176.8852 estimate D2E/DX2 ! ! D50 D(12,4,6,10) -59.1294 estimate D2E/DX2 ! ! D51 D(12,4,6,18) 56.7984 estimate D2E/DX2 ! ! D52 D(16,4,6,5) -66.9621 estimate D2E/DX2 ! ! D53 D(16,4,6,10) 57.0233 estimate D2E/DX2 ! ! D54 D(16,4,6,18) 172.951 estimate D2E/DX2 ! ! D55 D(3,4,12,24) -58.2361 estimate D2E/DX2 ! ! D56 D(6,4,12,24) 177.8474 estimate D2E/DX2 ! ! D57 D(16,4,12,24) 60.2026 estimate D2E/DX2 ! ! D58 D(2,5,6,4) -53.4051 estimate D2E/DX2 ! ! D59 D(2,5,6,10) -177.3943 estimate D2E/DX2 ! ! D60 D(2,5,6,18) 66.7428 estimate D2E/DX2 ! ! D61 D(8,5,6,4) -175.5096 estimate D2E/DX2 ! ! D62 D(8,5,6,10) 60.5012 estimate D2E/DX2 ! ! D63 D(8,5,6,18) -55.3617 estimate D2E/DX2 ! ! D64 D(17,5,6,4) 67.7218 estimate D2E/DX2 ! ! D65 D(17,5,6,10) -56.2674 estimate D2E/DX2 ! ! D66 D(17,5,6,18) -172.1304 estimate D2E/DX2 ! ! D67 D(2,5,8,20) 57.8806 estimate D2E/DX2 ! ! D68 D(6,5,8,20) -178.7163 estimate D2E/DX2 ! ! D69 D(17,5,8,20) -60.9509 estimate D2E/DX2 ! ! D70 D(4,6,10,22) -61.6446 estimate D2E/DX2 ! ! D71 D(5,6,10,22) 63.4543 estimate D2E/DX2 ! ! D72 D(18,6,10,22) -179.1595 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 1.554019 0.000000 3 C 1.557301 2.607207 0.000000 4 C 2.599302 3.024572 1.555574 0.000000 5 C 2.598855 1.554620 3.023787 2.580309 0.000000 6 C 3.013696 2.581037 2.577111 1.551210 1.553080 7 O 2.447605 1.428947 3.840525 4.296936 2.428816 8 O 3.834783 2.446419 4.310698 3.810751 1.427750 9 O 1.429232 2.423820 2.450166 3.835667 3.818987 10 O 4.338315 3.832440 3.830181 2.448890 2.450356 11 O 2.455230 3.190890 1.427226 2.449112 3.744929 12 O 3.844967 4.327000 2.455958 1.428645 3.819172 13 H 1.094074 2.169476 2.166232 2.935216 2.943103 14 H 2.170149 1.093832 2.950702 3.484312 2.163372 15 H 2.166840 3.518523 1.093382 2.163094 3.969539 16 H 2.915007 3.434975 2.174171 1.094548 2.867086 17 H 2.926737 2.175332 3.448156 2.873679 1.094086 18 H 3.388166 2.857826 2.850779 2.164432 2.164706 19 H 2.568152 1.942366 4.061881 4.822121 3.265963 20 H 4.045617 2.559692 4.825172 4.509982 1.943045 21 H 1.943941 3.263399 2.517246 4.019073 4.519724 22 H 4.409387 4.018797 4.009888 2.590025 2.605944 23 H 2.590755 2.810417 1.935632 2.610098 3.297809 24 H 4.051651 4.835087 2.572251 1.942216 4.511698 6 7 8 9 10 6 C 0.000000 7 O 3.813812 0.000000 8 O 2.422412 2.905226 0.000000 9 O 4.274227 2.916885 4.850169 0.000000 10 O 1.427953 4.873644 2.852128 5.661682 0.000000 11 O 3.120736 4.498709 4.757316 2.752844 4.398107 12 O 2.430907 5.666843 4.850007 4.888876 2.849637 13 H 3.495265 2.605764 4.250452 2.036629 4.630561 14 H 2.892272 2.036803 2.607621 2.582731 4.185581 15 H 3.499468 4.585297 5.320759 2.770044 4.599196 16 H 2.170015 4.476993 4.168096 4.239486 2.673764 17 H 2.171394 2.612275 2.042362 4.235224 2.669521 18 H 1.093627 4.173448 2.619871 4.407017 2.024421 19 H 4.510599 0.980125 3.749735 2.514862 5.687739 20 H 3.262752 2.493664 0.980048 4.933539 3.728116 21 H 4.768330 3.794899 5.667220 0.979600 6.121721 22 H 1.939521 4.900688 3.178580 5.812171 0.980086 23 H 2.748832 4.156850 4.085949 2.958090 4.052964 24 H 3.267033 6.124869 5.664628 4.978208 3.722617 11 12 13 14 15 11 O 0.000000 12 O 2.779957 0.000000 13 H 3.358172 4.240733 0.000000 14 H 3.019333 4.580521 3.053887 0.000000 15 H 2.019486 2.747755 2.389818 3.942671 0.000000 16 H 3.367102 2.033222 2.831780 4.144980 2.418392 17 H 4.458250 4.171628 2.854234 3.056211 4.198827 18 H 2.859344 2.643060 4.122054 2.740096 3.854639 19 H 4.563555 6.149180 2.795722 2.244941 4.713701 20 H 5.343285 5.669194 4.343296 2.794475 5.792545 21 H 2.829954 4.920520 2.288920 3.481913 2.434867 22 H 4.845162 3.143667 4.464573 4.593723 4.639487 23 H 0.979274 3.043518 3.615429 2.388921 2.815821 24 H 2.963937 0.979856 4.322624 5.153677 2.450400 16 17 18 19 20 16 H 0.000000 17 H 2.728992 0.000000 18 H 3.060272 3.059672 0.000000 19 H 5.068305 3.530647 4.749578 0.000000 20 H 4.757919 2.265378 3.522432 3.344396 0.000000 21 H 4.342579 4.846531 4.941538 3.404853 5.807708 22 H 2.393417 2.406248 2.822134 5.761777 3.898584 23 H 3.629152 4.184059 2.233800 4.281243 4.699780 24 H 2.247745 4.754362 3.543562 6.525551 6.423414 21 22 23 24 21 H 0.000000 22 H 6.221017 0.000000 23 H 3.323376 4.634883 0.000000 24 H 4.816254 3.856371 3.496688 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 1.240172 -0.845942 -0.495098 2 6 0 1.332860 0.574683 0.127965 3 6 0 -0.116179 -1.563225 -0.228632 4 6 0 -1.352579 -0.662097 -0.509870 5 6 0 0.079739 1.453071 -0.145838 6 6 0 -1.243467 0.715097 0.195596 7 8 0 2.490708 1.253866 -0.361920 8 8 0 0.143644 2.654551 0.622818 9 8 0 2.321726 -1.634851 0.005468 10 8 0 -2.369250 1.532490 -0.126167 11 8 0 -0.164335 -2.068193 1.105408 12 8 0 -2.555399 -1.310873 -0.093526 13 1 0 1.379715 -0.765697 -1.577265 14 1 0 1.454432 0.478348 1.210743 15 1 0 -0.176705 -2.439625 -0.879588 16 1 0 -1.439857 -0.503300 -1.589315 17 1 0 0.065262 1.739840 -1.201573 18 1 0 -1.283724 0.557328 1.277034 19 1 0 3.256749 0.696885 -0.109732 20 1 0 0.978198 3.098639 0.364360 21 1 0 2.203404 -2.530122 -0.374145 22 1 0 -2.337410 1.660224 -1.097372 23 1 0 -0.086839 -1.283778 1.686496 24 1 0 -2.593256 -2.154190 -0.591022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0535361 0.9212679 0.5454634 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 827.7530413521 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) = -687.117666122 A.U. after 13 cycles Convg = 0.9977D-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 -- -19.16306 -19.16043 -19.15630 -19.15111 -19.14759 Alpha occ. eigenvalues -- -19.14757 -10.25317 -10.25234 -10.25215 -10.25083 Alpha occ. eigenvalues -- -10.25062 -10.24949 -1.05100 -1.03559 -1.03281 Alpha occ. eigenvalues -- -1.01652 -1.01257 -1.00347 -0.80735 -0.73136 Alpha occ. eigenvalues -- -0.72795 -0.64013 -0.62657 -0.58764 -0.54539 Alpha occ. eigenvalues -- -0.53309 -0.51366 -0.51142 -0.49065 -0.48080 Alpha occ. eigenvalues -- -0.47471 -0.45842 -0.44014 -0.42301 -0.40941 Alpha occ. eigenvalues -- -0.40036 -0.37136 -0.36988 -0.36413 -0.35209 Alpha occ. eigenvalues -- -0.34167 -0.31846 -0.29342 -0.29069 -0.27790 Alpha occ. eigenvalues -- -0.27249 -0.26639 -0.26250 Alpha virt. eigenvalues -- 0.04536 0.05142 0.05280 0.07124 0.07724 Alpha virt. eigenvalues -- 0.09596 0.10105 0.12383 0.14800 0.15872 Alpha virt. eigenvalues -- 0.16006 0.16957 0.18140 0.19229 0.20533 Alpha virt. eigenvalues -- 0.22250 0.22426 0.23118 0.24824 0.25800 Alpha virt. eigenvalues -- 0.27666 0.28651 0.33334 0.33961 0.53024 Alpha virt. eigenvalues -- 0.54049 0.56215 0.57629 0.58433 0.59074 Alpha virt. eigenvalues -- 0.59921 0.61471 0.62575 0.65636 0.66274 Alpha virt. eigenvalues -- 0.67433 0.68276 0.70130 0.72783 0.75613 Alpha virt. eigenvalues -- 0.76657 0.78140 0.79197 0.80557 0.81812 Alpha virt. eigenvalues -- 0.82266 0.82722 0.85617 0.85985 0.87318 Alpha virt. eigenvalues -- 0.88766 0.89948 0.90781 0.94086 0.94557 Alpha virt. eigenvalues -- 0.96748 0.97565 0.99169 1.01012 1.02373 Alpha virt. eigenvalues -- 1.04152 1.05021 1.05931 1.08247 1.10291 Alpha virt. eigenvalues -- 1.10990 1.14390 1.15378 1.18063 1.18334 Alpha virt. eigenvalues -- 1.24652 1.26141 1.28046 1.32059 1.33524 Alpha virt. eigenvalues -- 1.35946 1.38529 1.39863 1.41987 1.46545 Alpha virt. eigenvalues -- 1.51300 1.53490 1.57547 1.59018 1.59934 Alpha virt. eigenvalues -- 1.61584 1.65637 1.66469 1.67255 1.70549 Alpha virt. eigenvalues -- 1.71446 1.76694 1.77331 1.79207 1.82328 Alpha virt. eigenvalues -- 1.83761 1.85592 1.86588 1.87120 1.87826 Alpha virt. eigenvalues -- 1.89931 1.91365 1.92151 1.93930 1.95081 Alpha virt. eigenvalues -- 2.00349 2.05953 2.07244 2.09444 2.11329 Alpha virt. eigenvalues -- 2.11748 2.12662 2.14814 2.15658 2.19104 Alpha virt. eigenvalues -- 2.21529 2.26232 2.26586 2.28292 2.32049 Alpha virt. eigenvalues -- 2.32900 2.38296 2.40922 2.42142 2.45022 Alpha virt. eigenvalues -- 2.45623 2.46881 2.49984 2.51992 2.53792 Alpha virt. eigenvalues -- 2.54607 2.56513 2.66207 2.68017 2.69716 Alpha virt. eigenvalues -- 2.74908 2.75553 2.85924 2.87487 2.89491 Alpha virt. eigenvalues -- 2.95609 2.97252 3.04449 3.06687 3.71101 Alpha virt. eigenvalues -- 3.74060 3.82385 3.82584 3.92299 3.96788 Alpha virt. eigenvalues -- 4.31247 4.32607 4.35155 4.61334 4.62584 Alpha virt. eigenvalues -- 4.67828 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.107249 2 C 0.096056 3 C 0.043671 4 C 0.116640 5 C 0.118771 6 C 0.107511 7 O -0.652487 8 O -0.625716 9 O -0.634106 10 O -0.601143 11 O -0.602587 12 O -0.605351 13 H 0.123380 14 H 0.132019 15 H 0.120154 16 H 0.099754 17 H 0.113010 18 H 0.150802 19 H 0.411950 20 H 0.405615 21 H 0.400440 22 H 0.382997 23 H 0.400158 24 H 0.391215 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.230629 2 C 0.228074 3 C 0.163825 4 C 0.216394 5 C 0.231781 6 C 0.258313 7 O -0.240537 8 O -0.220101 9 O -0.233666 10 O -0.218146 11 O -0.202429 12 O -0.214136 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): = 2058.9361 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3352 Y= -2.0034 Z= -3.5077 Tot= 4.6659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.016435068 RMS 0.004376465 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 --- 0.00386 0.00393 0.00499 0.01305 0.01309 Eigenvalues --- 0.01313 0.01322 0.01325 0.01332 0.01983 Eigenvalues --- 0.02075 0.04020 0.04105 0.04221 0.04299 Eigenvalues --- 0.04597 0.04631 0.04682 0.05385 0.05457 Eigenvalues --- 0.05810 0.06026 0.07092 0.07129 0.07375 Eigenvalues --- 0.07440 0.07519 0.10755 0.11401 0.11861 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16901 0.16979 0.17154 0.18173 Eigenvalues --- 0.18345 0.19968 0.25818 0.25947 0.26384 Eigenvalues --- 0.27224 0.27229 0.27433 0.34292 0.34345 Eigenvalues --- 0.34346 0.34374 0.34397 0.34425 0.41100 Eigenvalues --- 0.41141 0.41185 0.41285 0.41314 0.41390 Eigenvalues --- 0.51361 0.51368 0.51375 0.51413 0.51463 Eigenvalues --- 0.515261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=8.808D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.103D-02. Angle between NR and scaled steps= 43.10 degrees. Angle between quadratic step and forces= 36.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04789961 RMS(Int)= 0.00122406 Iteration 2 RMS(Cart)= 0.00136825 RMS(Int)= 0.00030934 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00030933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93667 -0.01644 0.00000 -0.05407 -0.05417 2.88250 R2 2.94287 -0.00510 0.00000 -0.01762 -0.01769 2.92518 R3 2.70086 -0.00038 0.00000 -0.00086 -0.00086 2.69999 R4 2.06750 0.00549 0.00000 0.01467 0.01467 2.08217 R5 2.93781 -0.01546 0.00000 -0.05062 -0.05057 2.88724 R6 2.70032 -0.00195 0.00000 -0.00440 -0.00440 2.69592 R7 2.06704 0.00518 0.00000 0.01381 0.01381 2.08086 R8 2.93961 -0.00203 0.00000 -0.00698 -0.00703 2.93258 R9 2.69707 -0.00126 0.00000 -0.00284 -0.00284 2.69423 R10 2.06619 0.00364 0.00000 0.00969 0.00969 2.07588 R11 2.93136 -0.00865 0.00000 -0.02820 -0.02809 2.90327 R12 2.69975 -0.00549 0.00000 -0.01239 -0.01239 2.68736 R13 2.06840 0.00718 0.00000 0.01921 0.01921 2.08761 R14 2.93490 -0.01016 0.00000 -0.03262 -0.03255 2.90234 R15 2.69806 -0.00701 0.00000 -0.01577 -0.01577 2.68228 R16 2.06752 0.00632 0.00000 0.01687 0.01687 2.08439 R17 2.69844 -0.00678 0.00000 -0.01526 -0.01526 2.68318 R18 2.06666 0.00135 0.00000 0.00361 0.00361 2.07027 R19 1.85217 -0.00833 0.00000 -0.01529 -0.01529 1.83688 R20 1.85202 -0.00804 0.00000 -0.01475 -0.01475 1.83727 R21 1.85118 -0.00938 0.00000 -0.01718 -0.01718 1.83399 R22 1.85209 -0.00806 0.00000 -0.01480 -0.01480 1.83730 R23 1.85056 -0.00882 0.00000 -0.01614 -0.01614 1.83441 R24 1.85166 -0.00921 0.00000 -0.01690 -0.01690 1.83476 A1 1.98712 0.00050 0.00000 -0.01231 -0.01231 1.97481 A2 1.89552 -0.00933 0.00000 -0.05888 -0.05823 1.83729 A3 1.89855 -0.00137 0.00000 -0.01846 -0.01806 1.88049 A4 1.92295 0.00689 0.00000 0.03723 0.03598 1.95894 A5 1.89032 -0.00035 0.00000 0.01058 0.00968 1.90000 A6 1.86543 0.00389 0.00000 0.04566 0.04426 1.90970 A7 1.97994 0.00074 0.00000 0.00045 0.00000 1.97995 A8 1.92344 0.00276 0.00000 0.00705 0.00682 1.93026 A9 1.89970 -0.00106 0.00000 -0.00092 -0.00110 1.89860 A10 1.90096 -0.00672 0.00000 -0.04072 -0.04071 1.86025 A11 1.88988 0.00114 0.00000 -0.00072 -0.00026 1.88961 A12 1.86624 0.00333 0.00000 0.03741 0.03729 1.90353 A13 1.97633 -0.00642 0.00000 -0.02582 -0.02630 1.95002 A14 1.93081 0.00402 0.00000 0.02820 0.02826 1.95907 A15 1.89181 0.00058 0.00000 -0.00691 -0.00702 1.88479 A16 1.92531 0.00386 0.00000 0.03430 0.03423 1.95953 A17 1.88882 0.00194 0.00000 -0.00238 -0.00241 1.88641 A18 1.84525 -0.00394 0.00000 -0.02938 -0.02917 1.81608 A19 1.95646 0.00341 0.00000 0.01163 0.01146 1.96792 A20 1.93203 0.00221 0.00000 0.01194 0.01183 1.94385 A21 1.90257 -0.00211 0.00000 -0.01222 -0.01239 1.89018 A22 1.90695 -0.00737 0.00000 -0.04075 -0.04056 1.86639 A23 1.90214 -0.00106 0.00000 -0.01961 -0.01931 1.88283 A24 1.86101 0.00499 0.00000 0.05066 0.05036 1.91137 A25 1.96011 0.00551 0.00000 0.01309 0.01329 1.97341 A26 1.92258 -0.00133 0.00000 -0.01148 -0.01148 1.91111 A27 1.90573 -0.00400 0.00000 -0.02009 -0.02014 1.88559 A28 1.89615 -0.00384 0.00000 -0.01678 -0.01675 1.87940 A29 1.90224 -0.00089 0.00000 -0.00305 -0.00311 1.89913 A30 1.87499 0.00456 0.00000 0.03985 0.03993 1.91491 A31 1.96255 -0.00605 0.00000 -0.02271 -0.02277 1.93978 A32 1.92866 0.00467 0.00000 0.02159 0.02173 1.95039 A33 1.89552 0.00090 0.00000 0.00685 0.00687 1.90239 A34 1.92854 0.00179 0.00000 0.01353 0.01355 1.94210 A35 1.89368 0.00236 0.00000 0.00697 0.00709 1.90077 A36 1.85082 -0.00358 0.00000 -0.02684 -0.02686 1.82396 A37 1.84937 0.00038 0.00000 0.00200 0.00200 1.85137 A38 1.85194 -0.00225 0.00000 -0.01179 -0.01179 1.84015 A39 1.85182 0.00619 0.00000 0.03240 0.03240 1.88421 A40 1.84656 0.00483 0.00000 0.02530 0.02530 1.87186 A41 1.84270 0.01041 0.00000 0.05451 0.05451 1.89721 A42 1.84981 0.00404 0.00000 0.02115 0.02115 1.87096 D1 -0.81983 -0.00274 0.00000 -0.04277 -0.04278 -0.86260 D2 -2.95646 0.00342 0.00000 0.00464 0.00488 -2.95158 D3 1.28531 -0.00155 0.00000 -0.04405 -0.04388 1.24142 D4 -2.96914 -0.00502 0.00000 -0.03839 -0.03871 -3.00786 D5 1.17741 0.00113 0.00000 0.00902 0.00895 1.18635 D6 -0.86401 -0.00384 0.00000 -0.03967 -0.03982 -0.90383 D7 1.28977 -0.00384 0.00000 -0.05065 -0.05108 1.23869 D8 -0.84686 0.00232 0.00000 -0.00324 -0.00342 -0.85029 D9 -2.88828 -0.00265 0.00000 -0.05193 -0.05219 -2.94047 D10 0.82670 0.00259 0.00000 0.03756 0.03733 0.86403 D11 -1.34483 -0.00082 0.00000 -0.01035 -0.01023 -1.35507 D12 2.92268 0.00138 0.00000 0.01347 0.01363 2.93631 D13 2.96098 -0.00402 0.00000 -0.02000 -0.02067 2.94031 D14 0.78945 -0.00744 0.00000 -0.06791 -0.06823 0.72122 D15 -1.22622 -0.00524 0.00000 -0.04409 -0.04437 -1.27059 D16 -1.28749 0.00426 0.00000 0.06154 0.06137 -1.22612 D17 2.82416 0.00085 0.00000 0.01363 0.01381 2.83797 D18 0.80849 0.00305 0.00000 0.03744 0.03767 0.84616 D19 3.09461 0.00060 0.00000 -0.01154 -0.01142 3.08319 D20 0.90717 0.00175 0.00000 0.01947 0.02063 0.92780 D21 -1.14302 -0.00372 0.00000 -0.03908 -0.04036 -1.18338 D22 0.86889 0.00159 0.00000 0.02614 0.02587 0.89476 D23 2.98492 -0.00050 0.00000 0.00555 0.00539 2.99031 D24 -1.24317 0.00187 0.00000 0.03526 0.03511 -1.20805 D25 3.01793 0.00069 0.00000 0.00535 0.00529 3.02321 D26 -1.14922 -0.00141 0.00000 -0.01524 -0.01520 -1.16442 D27 0.90587 0.00096 0.00000 0.01448 0.01453 0.92040 D28 -1.24178 0.00165 0.00000 0.02752 0.02745 -1.21434 D29 0.87425 -0.00044 0.00000 0.00693 0.00696 0.88121 D30 2.92935 0.00193 0.00000 0.03665 0.03669 2.96603 D31 -1.02977 -0.00109 0.00000 -0.01026 -0.01053 -1.04031 D32 3.07094 0.00074 0.00000 0.01250 0.01236 3.08329 D33 1.03234 0.00107 0.00000 0.01417 0.01457 1.04691 D34 -0.88258 -0.00376 0.00000 -0.02784 -0.02772 -0.91031 D35 -3.01666 0.00175 0.00000 0.00790 0.00805 -3.00860 D36 1.22482 -0.00433 0.00000 -0.05328 -0.05301 1.17181 D37 1.29194 -0.00025 0.00000 0.01675 0.01660 1.30854 D38 -0.84214 0.00527 0.00000 0.05248 0.05238 -0.78976 D39 -2.88384 -0.00082 0.00000 -0.00869 -0.00869 -2.89253 D40 -2.98027 -0.00178 0.00000 -0.00123 -0.00136 -2.98162 D41 1.16884 0.00373 0.00000 0.03451 0.03442 1.20326 D42 -0.87287 -0.00235 0.00000 -0.02667 -0.02665 -0.89951 D43 1.07239 -0.00108 0.00000 0.00606 0.00664 1.07903 D44 -1.12799 0.00145 0.00000 -0.00636 -0.00697 -1.13496 D45 3.11695 -0.00058 0.00000 -0.00443 -0.00440 3.11255 D46 0.93894 -0.00021 0.00000 -0.00168 -0.00151 0.93743 D47 3.10290 0.00122 0.00000 0.01560 0.01561 3.11851 D48 -1.15697 0.00003 0.00000 -0.00073 -0.00065 -1.15761 D49 3.08723 -0.00032 0.00000 -0.00754 -0.00755 3.07968 D50 -1.03200 0.00111 0.00000 0.00975 0.00957 -1.02243 D51 0.99132 -0.00008 0.00000 -0.00659 -0.00668 0.98464 D52 -1.16871 0.00096 0.00000 0.01948 0.01977 -1.14894 D53 0.99524 0.00239 0.00000 0.03677 0.03689 1.03214 D54 3.01856 0.00120 0.00000 0.02043 0.02064 3.03920 D55 -1.01641 0.00053 0.00000 0.00978 0.00927 -1.00714 D56 3.10402 -0.00019 0.00000 0.01514 0.01484 3.11887 D57 1.05073 0.00215 0.00000 0.03158 0.03238 1.08312 D58 -0.93209 0.00245 0.00000 0.00841 0.00847 -0.92363 D59 -3.09611 -0.00058 0.00000 -0.01335 -0.01324 -3.10936 D60 1.16488 0.00137 0.00000 0.00742 0.00750 1.17238 D61 -3.06322 0.00318 0.00000 0.02601 0.02599 -3.03723 D62 1.05595 0.00016 0.00000 0.00425 0.00428 1.06023 D63 -0.96624 0.00211 0.00000 0.02502 0.02502 -0.94122 D64 1.18197 0.00037 0.00000 -0.01051 -0.01051 1.17146 D65 -0.98205 -0.00265 0.00000 -0.03227 -0.03222 -1.01427 D66 -3.00424 -0.00071 0.00000 -0.01150 -0.01148 -3.01572 D67 1.01021 -0.00290 0.00000 -0.01953 -0.01981 0.99040 D68 -3.11919 0.00056 0.00000 -0.02174 -0.02146 -3.14065 D69 -1.06379 -0.00004 0.00000 -0.01250 -0.01249 -1.07629 D70 -1.07590 0.00151 0.00000 0.00218 0.00196 -1.07394 D71 1.10749 -0.00163 0.00000 -0.00179 -0.00164 1.10585 D72 -3.12692 0.00006 0.00000 -0.00182 -0.00174 -3.12867 Item Value Threshold Converged? Maximum Force 0.016435 0.002500 NO RMS Force 0.004376 0.001667 NO Maximum Displacement 0.200558 0.010000 NO RMS Displacement 0.048016 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525352 0.000000 3 C 1.547941 2.564997 0.000000 4 C 2.565724 2.971369 1.551852 0.000000 5 C 2.552519 1.527860 2.985312 2.534026 0.000000 6 C 2.994793 2.555792 2.571544 1.536345 1.535854 7 O 2.427531 1.426621 3.806477 4.230779 2.369366 8 O 3.775567 2.407645 4.253409 3.754007 1.419402 9 O 1.428775 2.348612 2.472167 3.828285 3.740550 10 O 4.313684 3.803322 3.827624 2.448067 2.440767 11 O 2.469792 3.184012 1.425724 2.473481 3.748364 12 O 3.818749 4.260852 2.457487 1.422090 3.750409 13 H 1.101835 2.136625 2.170930 2.879802 2.864057 14 H 2.149597 1.101142 2.888749 3.420958 2.145118 15 H 2.157133 3.480292 1.098508 2.161773 3.932130 16 H 2.847026 3.354346 2.169141 1.104714 2.797522 17 H 2.854544 2.143496 3.400110 2.821566 1.103012 18 H 3.392859 2.849073 2.854229 2.157881 2.156253 19 H 2.558327 1.935995 4.039855 4.768913 3.208149 20 H 3.964222 2.502007 4.749199 4.441241 1.922089 21 H 1.959163 3.204019 2.583181 4.069217 4.475000 22 H 4.410852 4.015443 4.036851 2.611925 2.617434 23 H 2.655281 2.873225 1.965340 2.683145 3.383734 24 H 4.049864 4.788502 2.586681 1.944610 4.460866 6 7 8 9 10 6 C 0.000000 7 O 3.760147 0.000000 8 O 2.387004 2.831229 0.000000 9 O 4.251952 2.842387 4.739418 0.000000 10 O 1.419876 4.805561 2.826958 5.632338 0.000000 11 O 3.161591 4.499278 4.739749 2.788885 4.434185 12 O 2.378155 5.590957 4.759824 4.906885 2.802443 13 H 3.441047 2.572776 4.164938 2.074168 4.565304 14 H 2.860671 2.067358 2.571134 2.509792 4.148691 15 H 3.493458 4.555929 5.268267 2.813970 4.598792 16 H 2.150071 4.367595 4.098229 4.200586 2.681377 17 H 2.160561 2.532914 2.070678 4.134132 2.678340 18 H 1.095538 4.142340 2.577572 4.409101 1.998866 19 H 4.469929 0.972034 3.672686 2.445092 5.629666 20 H 3.218952 2.395273 0.972243 4.780937 3.701867 21 H 4.790014 3.726636 5.583821 0.970508 6.146391 22 H 1.944234 4.853635 3.169347 5.808960 0.972256 23 H 2.861708 4.218483 4.139600 2.989676 4.150758 24 H 3.224496 6.079858 5.588539 5.029758 3.682826 11 12 13 14 15 11 O 0.000000 12 O 2.801638 0.000000 13 H 3.380409 4.200749 0.000000 14 H 2.986159 4.493951 3.039949 0.000000 15 H 2.000013 2.768384 2.401569 3.888509 0.000000 16 H 3.387048 2.071776 2.721673 4.068317 2.417488 17 H 4.450429 4.105912 2.727000 3.042558 4.143389 18 H 2.917403 2.586154 4.098160 2.717306 3.859527 19 H 4.577710 6.095150 2.780178 2.282071 4.694974 20 H 5.298731 5.572033 4.243486 2.740619 5.722218 21 H 2.869075 5.006823 2.365035 3.404056 2.536398 22 H 4.898770 3.116657 4.422370 4.582332 4.668108 23 H 0.970730 3.071917 3.685268 2.405616 2.820424 24 H 2.958431 0.970914 4.324491 5.077244 2.491597 16 17 18 19 20 16 H 0.000000 17 H 2.634239 0.000000 18 H 3.054102 3.059127 0.000000 19 H 4.967084 3.443559 4.737691 0.000000 20 H 4.673335 2.288294 3.470661 3.231731 0.000000 21 H 4.373409 4.783213 4.976653 3.322685 5.678693 22 H 2.423520 2.435367 2.808406 5.721670 3.894275 23 H 3.701564 4.265752 2.353080 4.343982 4.723992 24 H 2.314781 4.708702 3.486195 6.500999 6.343939 21 22 23 24 21 H 0.000000 22 H 6.278175 0.000000 23 H 3.339111 4.752191 0.000000 24 H 4.941817 3.847490 3.488921 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 1.245870 -0.803559 -0.511075 2 6 0 1.292341 0.578085 0.133596 3 6 0 -0.072726 -1.563241 -0.227690 4 6 0 -1.317025 -0.683526 -0.521063 5 6 0 0.045857 1.418406 -0.139332 6 6 0 -1.260909 0.679628 0.185348 7 8 0 2.403083 1.325037 -0.359925 8 8 0 0.084545 2.594827 0.653916 9 8 0 2.388200 -1.494735 -0.002394 10 8 0 -2.394112 1.478237 -0.121444 11 8 0 -0.102799 -2.121670 1.083774 12 8 0 -2.514736 -1.321492 -0.095824 13 1 0 1.353186 -0.670035 -1.599512 14 1 0 1.395575 0.457588 1.223245 15 1 0 -0.109568 -2.438072 -0.891041 16 1 0 -1.363143 -0.499844 -1.609423 17 1 0 0.044589 1.690275 -1.208313 18 1 0 -1.320575 0.523009 1.267990 19 1 0 3.195666 0.809391 -0.134604 20 1 0 0.919974 3.035248 0.422955 21 1 0 2.367732 -2.401411 -0.347943 22 1 0 -2.386780 1.632470 -1.081361 23 1 0 -0.046064 -1.400144 1.730689 24 1 0 -2.564495 -2.174866 -0.556206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0768982 0.9301829 0.5553547 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 833.6066031313 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) = -687.124795634 A.U. after 12 cycles Convg = 0.4746D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004753414 RMS 0.000953407 Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.38D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00396 0.00401 0.00504 0.01304 0.01308 Eigenvalues --- 0.01310 0.01322 0.01323 0.01332 0.02011 Eigenvalues --- 0.02104 0.04091 0.04150 0.04286 0.04547 Eigenvalues --- 0.04620 0.04675 0.04939 0.05431 0.05573 Eigenvalues --- 0.05939 0.05960 0.07021 0.07084 0.07324 Eigenvalues --- 0.07346 0.07593 0.10612 0.11098 0.11661 Eigenvalues --- 0.15321 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16162 0.16827 0.17046 0.17076 0.18033 Eigenvalues --- 0.18348 0.19927 0.25809 0.25959 0.26324 Eigenvalues --- 0.26934 0.27238 0.28331 0.33897 0.34314 Eigenvalues --- 0.34355 0.34382 0.34399 0.34419 0.40634 Eigenvalues --- 0.41108 0.41151 0.41231 0.41314 0.41870 Eigenvalues --- 0.51050 0.51364 0.51396 0.51397 0.51446 Eigenvalues --- 0.515141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.18241 -0.18241 Cosine: 0.959 > 0.500 Length: 1.043 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.04536797 RMS(Int)= 0.00093160 Iteration 2 RMS(Cart)= 0.00124761 RMS(Int)= 0.00020749 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00020749 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88250 0.00045 -0.00570 0.00123 -0.00479 2.87771 R2 2.92518 -0.00172 -0.00186 -0.00485 -0.00684 2.91834 R3 2.69999 -0.00130 -0.00009 -0.00210 -0.00219 2.69780 R4 2.08217 0.00056 0.00154 0.00007 0.00161 2.08378 R5 2.88724 -0.00063 -0.00532 0.00021 -0.00518 2.88205 R6 2.69592 0.00029 -0.00046 0.00079 0.00033 2.69625 R7 2.08086 0.00051 0.00145 0.00002 0.00148 2.08233 R8 2.93258 -0.00063 -0.00074 0.00094 0.00028 2.93286 R9 2.69423 -0.00475 -0.00030 -0.00763 -0.00793 2.68629 R10 2.07588 0.00072 0.00102 0.00074 0.00176 2.07764 R11 2.90327 0.00123 -0.00296 0.00892 0.00629 2.90956 R12 2.68736 -0.00321 -0.00130 -0.00445 -0.00575 2.68161 R13 2.08761 0.00142 0.00202 0.00147 0.00349 2.09109 R14 2.90234 -0.00080 -0.00342 0.00212 -0.00119 2.90116 R15 2.68228 -0.00013 -0.00166 0.00087 -0.00079 2.68150 R16 2.08439 0.00168 0.00177 0.00213 0.00391 2.08830 R17 2.68318 -0.00257 -0.00161 -0.00319 -0.00479 2.67838 R18 2.07027 0.00042 0.00038 0.00057 0.00095 2.07121 R19 1.83688 -0.00052 -0.00161 0.00035 -0.00126 1.83562 R20 1.83727 -0.00026 -0.00155 0.00066 -0.00089 1.83638 R21 1.83399 -0.00062 -0.00181 0.00034 -0.00146 1.83253 R22 1.83730 -0.00090 -0.00156 -0.00020 -0.00175 1.83554 R23 1.83441 -0.00106 -0.00170 -0.00030 -0.00200 1.83241 R24 1.83476 -0.00070 -0.00178 0.00022 -0.00156 1.83320 A1 1.97481 0.00016 -0.00130 -0.01772 -0.02000 1.95481 A2 1.83729 -0.00095 -0.00613 0.00673 0.00126 1.83855 A3 1.88049 -0.00014 -0.00190 0.00141 -0.00048 1.88001 A4 1.95894 0.00068 0.00379 0.00892 0.01278 1.97172 A5 1.90000 -0.00033 0.00102 -0.00506 -0.00403 1.89596 A6 1.90970 0.00057 0.00466 0.00642 0.01074 1.92043 A7 1.97995 0.00053 0.00000 -0.01281 -0.01391 1.96603 A8 1.93026 0.00056 0.00072 0.00991 0.01104 1.94130 A9 1.89860 -0.00043 -0.00012 -0.00388 -0.00396 1.89464 A10 1.86025 -0.00131 -0.00428 0.00764 0.00373 1.86398 A11 1.88961 0.00029 -0.00003 -0.00341 -0.00317 1.88644 A12 1.90353 0.00036 0.00392 0.00295 0.00668 1.91021 A13 1.95002 -0.00127 -0.00277 -0.01231 -0.01558 1.93444 A14 1.95907 0.00092 0.00297 0.00641 0.00961 1.96868 A15 1.88479 0.00030 -0.00074 0.00335 0.00267 1.88746 A16 1.95953 0.00097 0.00360 0.00685 0.01049 1.97002 A17 1.88641 0.00006 -0.00025 -0.00084 -0.00085 1.88556 A18 1.81608 -0.00099 -0.00307 -0.00305 -0.00619 1.80989 A19 1.96792 0.00116 0.00121 0.00458 0.00540 1.97332 A20 1.94385 -0.00038 0.00124 0.00264 0.00395 1.94781 A21 1.89018 -0.00108 -0.00130 -0.01456 -0.01580 1.87438 A22 1.86639 -0.00056 -0.00427 0.00628 0.00212 1.86851 A23 1.88283 -0.00029 -0.00203 -0.00492 -0.00686 1.87597 A24 1.91137 0.00120 0.00530 0.00619 0.01143 1.92280 A25 1.97341 -0.00040 0.00140 -0.01527 -0.01432 1.95908 A26 1.91111 0.00040 -0.00121 0.00827 0.00729 1.91840 A27 1.88559 -0.00085 -0.00212 -0.00583 -0.00802 1.87757 A28 1.87940 0.00074 -0.00176 0.01370 0.01222 1.89161 A29 1.89913 -0.00009 -0.00033 -0.00385 -0.00437 1.89476 A30 1.91491 0.00022 0.00420 0.00331 0.00747 1.92238 A31 1.93978 -0.00042 -0.00240 0.00011 -0.00251 1.93727 A32 1.95039 0.00057 0.00229 0.00264 0.00504 1.95543 A33 1.90239 -0.00027 0.00072 -0.00364 -0.00291 1.89948 A34 1.94210 0.00036 0.00143 0.00586 0.00734 1.94944 A35 1.90077 0.00021 0.00075 -0.00437 -0.00356 1.89721 A36 1.82396 -0.00046 -0.00283 -0.00112 -0.00397 1.81999 A37 1.85137 0.00112 0.00021 0.00462 0.00483 1.85620 A38 1.84015 0.00120 -0.00124 0.00607 0.00483 1.84498 A39 1.88421 0.00245 0.00341 0.00777 0.01118 1.89540 A40 1.87186 0.00177 0.00266 0.00547 0.00814 1.87999 A41 1.89721 0.00089 0.00574 -0.00068 0.00505 1.90227 A42 1.87096 0.00251 0.00223 0.00898 0.01120 1.88216 D1 -0.86260 -0.00123 -0.00450 -0.07868 -0.08310 -0.94570 D2 -2.95158 -0.00031 0.00051 -0.08686 -0.08620 -3.03778 D3 1.24142 -0.00082 -0.00462 -0.09406 -0.09868 1.14274 D4 -3.00786 -0.00151 -0.00407 -0.08371 -0.08782 -3.09567 D5 1.18635 -0.00059 0.00094 -0.09189 -0.09092 1.09543 D6 -0.90383 -0.00111 -0.00419 -0.09910 -0.10340 -1.00723 D7 1.23869 -0.00163 -0.00537 -0.09507 -0.10058 1.13811 D8 -0.85029 -0.00071 -0.00036 -0.10325 -0.10368 -0.95397 D9 -2.94047 -0.00123 -0.00549 -0.11046 -0.11616 -3.05663 D10 0.86403 0.00067 0.00393 0.04989 0.05345 0.91748 D11 -1.35507 -0.00034 -0.00108 0.04549 0.04430 -1.31077 D12 2.93631 0.00019 0.00143 0.04373 0.04499 2.98130 D13 2.94031 0.00003 -0.00217 0.05250 0.04999 2.99031 D14 0.72122 -0.00098 -0.00718 0.04810 0.04085 0.76206 D15 -1.27059 -0.00045 -0.00467 0.04634 0.04153 -1.22906 D16 -1.22612 0.00097 0.00646 0.06289 0.06918 -1.15694 D17 2.83797 -0.00004 0.00145 0.05849 0.06004 2.89801 D18 0.84616 0.00049 0.00396 0.05674 0.06072 0.90689 D19 3.08319 -0.00024 -0.00120 -0.02213 -0.02365 3.05954 D20 0.92780 -0.00020 0.00217 -0.01010 -0.00740 0.92039 D21 -1.18338 -0.00063 -0.00425 -0.01397 -0.01842 -1.20180 D22 0.89476 -0.00009 0.00272 0.05341 0.05585 0.95061 D23 2.99031 0.00086 0.00057 0.06656 0.06696 3.05727 D24 -1.20805 0.00086 0.00369 0.07185 0.07539 -1.13267 D25 3.02321 0.00003 0.00056 0.06321 0.06360 3.08682 D26 -1.16442 0.00098 -0.00160 0.07636 0.07471 -1.08971 D27 0.92040 0.00098 0.00153 0.08165 0.08314 1.00354 D28 -1.21434 -0.00008 0.00289 0.06895 0.07177 -1.14257 D29 0.88121 0.00086 0.00073 0.08209 0.08287 0.96409 D30 2.96603 0.00086 0.00386 0.08739 0.09130 3.05733 D31 -1.04031 0.00026 -0.00111 0.00761 0.00609 -1.03422 D32 3.08329 0.00012 0.00130 0.01235 0.01403 3.09732 D33 1.04691 0.00030 0.00153 0.01075 0.01232 1.05923 D34 -0.91031 -0.00053 -0.00292 -0.00592 -0.00875 -0.91905 D35 -3.00860 -0.00035 0.00085 -0.01910 -0.01816 -3.02677 D36 1.17181 -0.00090 -0.00558 -0.01894 -0.02443 1.14737 D37 1.30854 0.00045 0.00175 -0.00176 -0.00008 1.30846 D38 -0.78976 0.00064 0.00551 -0.01494 -0.00950 -0.79926 D39 -2.89253 0.00009 -0.00091 -0.01478 -0.01577 -2.90830 D40 -2.98162 -0.00019 -0.00014 -0.00224 -0.00240 -2.98402 D41 1.20326 -0.00000 0.00362 -0.01542 -0.01182 1.19145 D42 -0.89951 -0.00055 -0.00280 -0.01526 -0.01809 -0.91760 D43 1.07903 0.00000 0.00070 0.00376 0.00438 1.08341 D44 -1.13496 0.00019 -0.00073 0.00960 0.00898 -1.12598 D45 3.11255 0.00022 -0.00046 0.00905 0.00855 3.12111 D46 0.93743 -0.00006 -0.00016 -0.01427 -0.01444 0.92299 D47 3.11851 0.00052 0.00164 -0.00451 -0.00288 3.11562 D48 -1.15761 0.00012 -0.00007 -0.00657 -0.00662 -1.16423 D49 3.07968 -0.00019 -0.00079 -0.00369 -0.00451 3.07517 D50 -1.02243 0.00038 0.00101 0.00606 0.00704 -1.01538 D51 0.98464 -0.00002 -0.00070 0.00400 0.00331 0.98794 D52 -1.14894 0.00077 0.00208 0.00432 0.00643 -1.14251 D53 1.03214 0.00135 0.00388 0.01407 0.01799 1.05012 D54 3.03920 0.00095 0.00217 0.01201 0.01425 3.05345 D55 -1.00714 0.00137 0.00098 0.04508 0.04586 -0.96128 D56 3.11887 0.00054 0.00156 0.03351 0.03518 -3.12914 D57 1.08312 0.00057 0.00341 0.03266 0.03615 1.11927 D58 -0.92363 0.00129 0.00089 -0.00387 -0.00284 -0.92647 D59 -3.10936 0.00059 -0.00139 -0.01178 -0.01308 -3.12244 D60 1.17238 0.00083 0.00079 -0.01112 -0.01026 1.16212 D61 -3.03723 0.00054 0.00273 -0.01409 -0.01129 -3.04852 D62 1.06023 -0.00016 0.00045 -0.02201 -0.02154 1.03869 D63 -0.94122 0.00008 0.00263 -0.02135 -0.01871 -0.95993 D64 1.17146 -0.00010 -0.00111 -0.02365 -0.02473 1.14673 D65 -1.01427 -0.00080 -0.00339 -0.03156 -0.03498 -1.04925 D66 -3.01572 -0.00056 -0.00121 -0.03090 -0.03215 -3.04787 D67 0.99040 -0.00102 -0.00208 -0.03011 -0.03213 0.95826 D68 -3.14065 -0.00080 -0.00226 -0.03508 -0.03741 3.10513 D69 -1.07629 -0.00035 -0.00131 -0.02994 -0.03125 -1.10753 D70 -1.07394 -0.00023 0.00021 -0.00717 -0.00695 -1.08090 D71 1.10585 -0.00008 -0.00017 -0.00060 -0.00079 1.10505 D72 -3.12867 0.00008 -0.00018 -0.00351 -0.00368 -3.13234 Item Value Threshold Converged? Maximum Force 0.004753 0.002500 NO RMS Force 0.000953 0.001667 YES Maximum Displacement 0.215809 0.010000 NO RMS Displacement 0.045672 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522817 0.000000 3 C 1.544320 2.542839 0.000000 4 C 2.549238 2.952959 1.552000 0.000000 5 C 2.536412 1.525117 2.983496 2.534067 0.000000 6 C 2.987232 2.540830 2.579048 1.539672 1.535226 7 O 2.434777 1.426795 3.802782 4.242010 2.370547 8 O 3.771577 2.411203 4.263445 3.762602 1.418986 9 O 1.427616 2.346784 2.478681 3.826518 3.733222 10 O 4.299960 3.794169 3.833463 2.452975 2.444275 11 O 2.471206 3.140859 1.421525 2.478825 3.743987 12 O 3.806748 4.236229 2.458449 1.419047 3.749034 13 H 1.102689 2.134688 2.165385 2.823557 2.797414 14 H 2.145028 1.101923 2.812858 3.346171 2.140934 15 H 2.156644 3.469192 1.099439 2.161945 3.934105 16 H 2.803717 3.334201 2.158696 1.106559 2.789097 17 H 2.794203 2.136609 3.370111 2.805659 1.105079 18 H 3.397920 2.824412 2.863719 2.159018 2.153438 19 H 2.569239 1.938996 4.023660 4.768029 3.209921 20 H 3.942860 2.497181 4.742231 4.445130 1.924728 21 H 1.965077 3.204752 2.599525 4.072197 4.470014 22 H 4.399335 4.021370 4.050645 2.626254 2.627890 23 H 2.664449 2.828872 1.964220 2.689688 3.383712 24 H 4.033727 4.762220 2.577296 1.948906 4.464238 6 7 8 9 10 6 C 0.000000 7 O 3.755612 0.000000 8 O 2.396739 2.796345 0.000000 9 O 4.269002 2.798357 4.754020 0.000000 10 O 1.417340 4.813768 2.833964 5.639830 0.000000 11 O 3.176720 4.447995 4.756558 2.826197 4.450228 12 O 2.380357 5.590349 4.772241 4.919803 2.806376 13 H 3.377437 2.626136 4.103344 2.081472 4.486224 14 H 2.806231 2.072892 2.609334 2.553009 4.104163 15 H 3.500374 4.574114 5.278707 2.805550 4.604108 16 H 2.149155 4.392644 4.092549 4.155673 2.690615 17 H 2.158290 2.566603 2.077205 4.066653 2.696230 18 H 1.096039 4.108130 2.595294 4.454655 1.994090 19 H 4.461230 0.971367 3.654214 2.396472 5.632312 20 H 3.227094 2.345320 0.971772 4.760054 3.722281 21 H 4.810279 3.701512 5.598931 0.969734 6.155840 22 H 1.946838 4.891502 3.169930 5.806742 0.971329 23 H 2.880941 4.152046 4.164546 3.045601 4.170260 24 H 3.230695 6.086537 5.602054 5.024553 3.699458 11 12 13 14 15 11 O 0.000000 12 O 2.819120 0.000000 13 H 3.384774 4.150888 0.000000 14 H 2.877011 4.403101 3.043198 0.000000 15 H 1.992424 2.764660 2.418859 3.823453 0.000000 16 H 3.384159 2.078692 2.626853 4.004020 2.410122 17 H 4.422851 4.093237 2.601311 3.041416 4.115047 18 H 2.938745 2.588866 4.055302 2.644190 3.867306 19 H 4.508652 6.081144 2.862021 2.296364 4.699306 20 H 5.286771 5.578672 4.180572 2.783699 5.718644 21 H 2.922582 5.026166 2.388047 3.429625 2.534773 22 H 4.919371 3.125500 4.341719 4.556187 4.682796 23 H 0.969672 3.087743 3.686752 2.289252 2.816002 24 H 2.947078 0.970089 4.290557 4.975191 2.479218 16 17 18 19 20 16 H 0.000000 17 H 2.605527 0.000000 18 H 3.053871 3.058015 0.000000 19 H 4.977926 3.464221 4.701884 0.000000 20 H 4.669081 2.310563 3.476050 3.199575 0.000000 21 H 4.330267 4.715116 5.026417 3.293593 5.659360 22 H 2.443499 2.461170 2.807673 5.752237 3.917201 23 H 3.701303 4.248682 2.379478 4.261838 4.717088 24 H 2.344184 4.704067 3.482065 6.488606 6.351366 21 22 23 24 21 H 0.000000 22 H 6.276913 0.000000 23 H 3.404807 4.775227 0.000000 24 H 4.942462 3.878403 3.475510 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 1.235060 -0.786292 -0.531133 2 6 0 1.265807 0.573871 0.152960 3 6 0 -0.056644 -1.568050 -0.206666 4 6 0 -1.312783 -0.706433 -0.504051 5 6 0 0.030373 1.413716 -0.154197 6 6 0 -1.272950 0.673433 0.177839 7 8 0 2.397103 1.336592 -0.264377 8 8 0 0.065142 2.617256 0.596673 9 8 0 2.416895 -1.456419 -0.092631 10 8 0 -2.413488 1.454469 -0.135225 11 8 0 -0.056937 -2.110228 1.107403 12 8 0 -2.501713 -1.349819 -0.072549 13 1 0 1.279461 -0.615534 -1.619616 14 1 0 1.310697 0.417310 1.242780 15 1 0 -0.091525 -2.455629 -0.854549 16 1 0 -1.346100 -0.536368 -1.596956 17 1 0 0.040877 1.639569 -1.235899 18 1 0 -1.330862 0.533447 1.263357 19 1 0 3.181276 0.813982 -0.028783 20 1 0 0.916048 3.035627 0.383916 21 1 0 2.407812 -2.360591 -0.443023 22 1 0 -2.415988 1.602391 -1.095221 23 1 0 -0.008249 -1.384211 1.748333 24 1 0 -2.532627 -2.226279 -0.487201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0802626 0.9307016 0.5552027 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 834.2533631275 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) = -687.126179257 A.U. after 12 cycles Convg = 0.3284D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002896878 RMS 0.000613995 Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00408 0.00437 0.00499 0.01190 0.01306 Eigenvalues --- 0.01318 0.01322 0.01326 0.01346 0.02017 Eigenvalues --- 0.02119 0.04109 0.04189 0.04382 0.04663 Eigenvalues --- 0.04680 0.04754 0.04959 0.05478 0.05589 Eigenvalues --- 0.05829 0.06090 0.06932 0.07027 0.07230 Eigenvalues --- 0.07252 0.07472 0.10504 0.10927 0.11566 Eigenvalues --- 0.15484 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16363 0.16775 0.16971 0.17058 0.18058 Eigenvalues --- 0.18375 0.19962 0.25889 0.26025 0.26258 Eigenvalues --- 0.26959 0.27260 0.28356 0.33737 0.34314 Eigenvalues --- 0.34356 0.34391 0.34399 0.34419 0.40010 Eigenvalues --- 0.41121 0.41216 0.41256 0.41363 0.42754 Eigenvalues --- 0.51171 0.51366 0.51395 0.51397 0.51446 Eigenvalues --- 0.515171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.684 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.59456 -0.59456 Cosine: 0.684 > 0.500 Length: 1.459 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03354942 RMS(Int)= 0.00128812 Iteration 2 RMS(Cart)= 0.00121250 RMS(Int)= 0.00026380 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00026380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026380 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87771 0.00118 -0.00285 0.00523 0.00197 2.87968 R2 2.91834 -0.00068 -0.00407 -0.00286 -0.00710 2.91124 R3 2.69780 -0.00208 -0.00130 -0.00704 -0.00834 2.68946 R4 2.08378 0.00026 0.00096 0.00094 0.00190 2.08568 R5 2.88205 0.00083 -0.00308 0.00567 0.00250 2.88456 R6 2.69625 -0.00200 0.00020 -0.00807 -0.00787 2.68838 R7 2.08233 0.00063 0.00088 0.00269 0.00357 2.08590 R8 2.93286 -0.00030 0.00017 -0.00205 -0.00180 2.93106 R9 2.68629 -0.00250 -0.00472 -0.00592 -0.01064 2.67566 R10 2.07764 0.00041 0.00105 0.00139 0.00244 2.08008 R11 2.90956 0.00059 0.00374 0.00163 0.00579 2.91534 R12 2.68161 -0.00290 -0.00342 -0.00891 -0.01233 2.66928 R13 2.09109 0.00069 0.00207 0.00220 0.00427 2.09537 R14 2.90116 -0.00023 -0.00071 -0.00027 -0.00081 2.90035 R15 2.68150 -0.00233 -0.00047 -0.00921 -0.00967 2.67182 R16 2.08830 0.00095 0.00232 0.00314 0.00547 2.09376 R17 2.67838 -0.00193 -0.00285 -0.00570 -0.00855 2.66984 R18 2.07121 0.00032 0.00056 0.00114 0.00170 2.07292 R19 1.83562 -0.00005 -0.00075 -0.00012 -0.00087 1.83475 R20 1.83638 0.00015 -0.00053 0.00035 -0.00018 1.83620 R21 1.83253 -0.00009 -0.00087 -0.00024 -0.00111 1.83142 R22 1.83554 -0.00004 -0.00104 0.00015 -0.00089 1.83465 R23 1.83241 -0.00013 -0.00119 -0.00005 -0.00124 1.83117 R24 1.83320 -0.00008 -0.00093 -0.00012 -0.00105 1.83215 A1 1.95481 -0.00026 -0.01189 -0.00696 -0.02014 1.93468 A2 1.83855 -0.00015 0.00075 0.00095 0.00248 1.84103 A3 1.88001 0.00031 -0.00028 0.00715 0.00677 1.88679 A4 1.97172 0.00016 0.00760 0.00112 0.00901 1.98073 A5 1.89596 -0.00018 -0.00240 -0.00377 -0.00596 1.89000 A6 1.92043 0.00012 0.00638 0.00209 0.00822 1.92865 A7 1.96603 -0.00004 -0.00827 -0.00385 -0.01351 1.95253 A8 1.94130 -0.00008 0.00656 -0.00577 0.00130 1.94260 A9 1.89464 0.00007 -0.00235 0.00560 0.00341 1.89806 A10 1.86398 -0.00043 0.00222 -0.00474 -0.00210 1.86188 A11 1.88644 0.00041 -0.00189 0.00881 0.00727 1.89371 A12 1.91021 0.00007 0.00397 0.00029 0.00401 1.91423 A13 1.93444 -0.00032 -0.00926 -0.00675 -0.01671 1.91773 A14 1.96868 0.00051 0.00571 0.00908 0.01511 1.98379 A15 1.88746 0.00005 0.00159 -0.00088 0.00070 1.88816 A16 1.97002 0.00022 0.00624 0.00530 0.01163 1.98166 A17 1.88556 -0.00019 -0.00051 -0.00617 -0.00637 1.87919 A18 1.80989 -0.00030 -0.00368 -0.00116 -0.00495 1.80494 A19 1.97332 0.00060 0.00321 -0.00179 0.00089 1.97422 A20 1.94781 -0.00011 0.00235 0.00196 0.00447 1.95228 A21 1.87438 -0.00042 -0.00939 -0.00424 -0.01355 1.86083 A22 1.86851 -0.00056 0.00126 -0.00400 -0.00259 1.86592 A23 1.87597 -0.00003 -0.00408 0.00069 -0.00331 1.87266 A24 1.92280 0.00056 0.00680 0.00778 0.01453 1.93733 A25 1.95908 -0.00032 -0.00852 -0.00582 -0.01491 1.94418 A26 1.91840 0.00024 0.00434 0.00008 0.00469 1.92309 A27 1.87757 -0.00014 -0.00477 0.00313 -0.00171 1.87586 A28 1.89161 0.00012 0.00726 -0.00124 0.00637 1.89798 A29 1.89476 0.00006 -0.00260 0.00197 -0.00083 1.89393 A30 1.92238 0.00004 0.00444 0.00204 0.00640 1.92878 A31 1.93727 -0.00025 -0.00149 -0.00433 -0.00610 1.93117 A32 1.95543 -0.00017 0.00300 -0.00332 -0.00017 1.95526 A33 1.89948 -0.00003 -0.00173 -0.00047 -0.00221 1.89727 A34 1.94944 0.00042 0.00436 0.00566 0.01011 1.95955 A35 1.89721 0.00014 -0.00212 0.00085 -0.00123 1.89597 A36 1.81999 -0.00009 -0.00236 0.00201 -0.00039 1.81960 A37 1.85620 0.00008 0.00287 -0.00150 0.00137 1.85757 A38 1.84498 -0.00047 0.00287 -0.00733 -0.00446 1.84052 A39 1.89540 0.00074 0.00665 0.00284 0.00949 1.90489 A40 1.87999 0.00067 0.00484 0.00344 0.00827 1.88827 A41 1.90227 0.00058 0.00301 0.00469 0.00770 1.90996 A42 1.88216 0.00060 0.00666 0.00115 0.00781 1.88997 D1 -0.94570 -0.00067 -0.04941 -0.01744 -0.06667 -1.01237 D2 -3.03778 -0.00005 -0.05125 -0.00464 -0.05571 -3.09350 D3 1.14274 -0.00013 -0.05867 -0.00507 -0.06374 1.07900 D4 -3.09567 -0.00063 -0.05221 -0.01533 -0.06750 3.12001 D5 1.09543 -0.00000 -0.05406 -0.00253 -0.05654 1.03888 D6 -1.00723 -0.00009 -0.06148 -0.00295 -0.06457 -1.07180 D7 1.13811 -0.00084 -0.05980 -0.02161 -0.08153 1.05658 D8 -0.95397 -0.00021 -0.06165 -0.00882 -0.07058 -1.02455 D9 -3.05663 -0.00030 -0.06906 -0.00924 -0.07860 -3.13524 D10 0.91748 0.00042 0.03178 0.01933 0.05062 0.96809 D11 -1.31077 -0.00002 0.02634 0.01042 0.03661 -1.27415 D12 2.98130 0.00004 0.02675 0.00740 0.03388 3.01518 D13 2.99031 0.00017 0.02972 0.01642 0.04577 3.03608 D14 0.76206 -0.00027 0.02429 0.00752 0.03177 0.79384 D15 -1.22906 -0.00022 0.02469 0.00450 0.02904 -1.20002 D16 -1.15694 0.00030 0.04113 0.01714 0.05803 -1.09891 D17 2.89801 -0.00014 0.03570 0.00824 0.04402 2.94203 D18 0.90689 -0.00008 0.03610 0.00522 0.04129 0.94818 D19 3.05954 -0.00051 -0.01406 -0.03152 -0.04601 3.01353 D20 0.92039 -0.00019 -0.00440 -0.02421 -0.02808 0.89231 D21 -1.20180 -0.00017 -0.01095 -0.02164 -0.03269 -1.23450 D22 0.95061 0.00029 0.03321 0.01098 0.04380 0.99441 D23 3.05727 0.00039 0.03981 0.00560 0.04517 3.10244 D24 -1.13267 0.00050 0.04482 0.00998 0.05459 -1.07807 D25 3.08682 -0.00012 0.03782 -0.00188 0.03573 3.12255 D26 -1.08971 -0.00002 0.04442 -0.00726 0.03710 -1.05260 D27 1.00354 0.00008 0.04943 -0.00288 0.04652 1.05006 D28 -1.14257 -0.00005 0.04267 0.00047 0.04306 -1.09951 D29 0.96409 0.00005 0.04927 -0.00491 0.04444 1.00853 D30 3.05733 0.00015 0.05428 -0.00053 0.05386 3.11119 D31 -1.03422 0.00038 0.00362 0.05360 0.05670 -0.97752 D32 3.09732 0.00075 0.00834 0.06506 0.07394 -3.11192 D33 1.05923 0.00046 0.00733 0.05712 0.06443 1.12366 D34 -0.91905 -0.00045 -0.00520 -0.01898 -0.02407 -0.94312 D35 -3.02677 -0.00007 -0.01080 -0.01394 -0.02461 -3.05138 D36 1.14737 -0.00042 -0.01453 -0.02195 -0.03637 1.11101 D37 1.30846 0.00014 -0.00005 -0.00802 -0.00816 1.30030 D38 -0.79926 0.00053 -0.00565 -0.00297 -0.00870 -0.80796 D39 -2.90830 0.00018 -0.00938 -0.01099 -0.02046 -2.92876 D40 -2.98402 -0.00022 -0.00143 -0.01028 -0.01176 -2.99579 D41 1.19145 0.00017 -0.00703 -0.00524 -0.01231 1.17914 D42 -0.91760 -0.00018 -0.01075 -0.01325 -0.02406 -0.94166 D43 1.08341 0.00031 0.00260 0.03287 0.03533 1.11874 D44 -1.12598 0.00015 0.00534 0.03008 0.03563 -1.09035 D45 3.12111 0.00044 0.00509 0.03553 0.04056 -3.12152 D46 0.92299 0.00015 -0.00858 0.01340 0.00476 0.92775 D47 3.11562 0.00038 -0.00171 0.01499 0.01326 3.12888 D48 -1.16423 0.00016 -0.00394 0.01528 0.01135 -1.15288 D49 3.07517 0.00000 -0.00268 0.01188 0.00915 3.08432 D50 -1.01538 0.00023 0.00419 0.01347 0.01764 -0.99774 D51 0.98794 0.00001 0.00197 0.01376 0.01574 1.00368 D52 -1.14251 0.00035 0.00382 0.01924 0.02307 -1.11944 D53 1.05012 0.00058 0.01069 0.02084 0.03156 1.08169 D54 3.05345 0.00035 0.00847 0.02113 0.02966 3.08311 D55 -0.96128 0.00091 0.02727 0.06561 0.09266 -0.86862 D56 -3.12914 0.00062 0.02092 0.06934 0.09046 -3.03868 D57 1.11927 0.00068 0.02149 0.06668 0.08819 1.20745 D58 -0.92647 0.00027 -0.00169 -0.00718 -0.00869 -0.93516 D59 -3.12244 0.00037 -0.00778 -0.00379 -0.01145 -3.13389 D60 1.16212 0.00016 -0.00610 -0.00985 -0.01586 1.14626 D61 -3.04852 0.00009 -0.00671 -0.00270 -0.00933 -3.05785 D62 1.03869 0.00019 -0.01281 0.00070 -0.01208 1.02661 D63 -0.95993 -0.00002 -0.01113 -0.00537 -0.01650 -0.97643 D64 1.14673 -0.00006 -0.01470 -0.00556 -0.02025 1.12648 D65 -1.04925 0.00004 -0.02080 -0.00217 -0.02300 -1.07225 D66 -3.04787 -0.00017 -0.01912 -0.00823 -0.02742 -3.07529 D67 0.95826 -0.00075 -0.01911 -0.07346 -0.09243 0.86583 D68 3.10513 -0.00092 -0.02224 -0.08141 -0.10379 3.00134 D69 -1.10753 -0.00075 -0.01858 -0.07859 -0.09717 -1.20470 D70 -1.08090 -0.00011 -0.00413 -0.00876 -0.01285 -1.09374 D71 1.10505 -0.00025 -0.00047 -0.01268 -0.01321 1.09184 D72 -3.13234 0.00007 -0.00219 -0.00773 -0.00990 3.14094 Item Value Threshold Converged? Maximum Force 0.002897 0.002500 NO RMS Force 0.000614 0.001667 YES Maximum Displacement 0.138172 0.010000 NO RMS Displacement 0.033559 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523860 0.000000 3 C 1.540562 2.523195 0.000000 4 C 2.530616 2.934998 1.551048 0.000000 5 C 2.526904 1.526442 2.981943 2.530913 0.000000 6 C 2.980402 2.528786 2.581566 1.542734 1.534798 7 O 2.433352 1.422631 3.787389 4.233004 2.366507 8 O 3.765363 2.412138 4.262570 3.761093 1.413868 9 O 1.423204 2.346397 2.479216 3.816043 3.726347 10 O 4.287381 3.787761 3.831072 2.451744 2.448557 11 O 2.475686 3.107878 1.415896 2.482894 3.740546 12 O 3.790076 4.212107 2.456072 1.412524 3.740145 13 H 1.103697 2.141405 2.158387 2.768567 2.752622 14 H 2.149870 1.103813 2.763010 3.302126 2.148903 15 H 2.154828 3.458870 1.100730 2.157262 3.935284 16 H 2.753767 3.305026 2.149171 1.108820 2.771739 17 H 2.755491 2.138592 3.353380 2.791412 1.107972 18 H 3.395578 2.801243 2.859810 2.160728 2.152813 19 H 2.543808 1.935957 3.982251 4.737446 3.207373 20 H 3.898757 2.455295 4.704701 4.431186 1.917111 21 H 1.967060 3.205472 2.599384 4.059447 4.464848 22 H 4.392372 4.027203 4.062105 2.636167 2.634304 23 H 2.693170 2.812225 1.963849 2.686082 3.387965 24 H 3.997651 4.720680 2.543862 1.947989 4.456883 6 7 8 9 10 6 C 0.000000 7 O 3.743862 0.000000 8 O 2.397792 2.774095 0.000000 9 O 4.275972 2.766468 4.758309 0.000000 10 O 1.412817 4.814671 2.839614 5.637820 0.000000 11 O 3.181849 4.404659 4.759751 2.858888 4.449101 12 O 2.375481 5.571748 4.769384 4.921127 2.791053 13 H 3.327907 2.663564 4.059049 2.084233 4.425436 14 H 2.777834 2.073596 2.639482 2.588999 4.081235 15 H 3.501696 4.574453 5.278858 2.795878 4.599756 16 H 2.150964 4.378235 4.075143 4.100348 2.702615 17 H 2.159435 2.585071 2.079518 4.017138 2.714078 18 H 1.096940 4.075721 2.605425 4.477897 1.990622 19 H 4.447124 0.970907 3.660394 2.337910 5.628731 20 H 3.221289 2.283373 0.971677 4.702394 3.752966 21 H 4.814200 3.687328 5.602207 0.969148 6.150108 22 H 1.948069 4.911049 3.165053 5.801198 0.970856 23 H 2.879825 4.120983 4.177164 3.118634 4.158097 24 H 3.227781 6.058935 5.596122 4.987799 3.709572 11 12 13 14 15 11 O 0.000000 12 O 2.834493 0.000000 13 H 3.387047 4.095402 0.000000 14 H 2.806416 4.349127 3.053155 0.000000 15 H 1.984830 2.753546 2.426590 3.781109 0.000000 16 H 3.381238 2.085026 2.529295 3.957347 2.401537 17 H 4.406330 4.073665 2.517823 3.050559 4.099476 18 H 2.939535 2.590766 4.017041 2.598743 3.861794 19 H 4.451267 6.045321 2.877366 2.321847 4.663648 20 H 5.231113 5.561912 4.129870 2.756622 5.689183 21 H 2.949624 5.022207 2.410161 3.446025 2.523535 22 H 4.929439 3.116964 4.284034 4.546535 4.694515 23 H 0.969014 3.083451 3.702683 2.234152 2.812933 24 H 2.896999 0.969533 4.243538 4.884932 2.441727 16 17 18 19 20 16 H 0.000000 17 H 2.571694 0.000000 18 H 3.056712 3.060737 0.000000 19 H 4.929748 3.459630 4.679101 0.000000 20 H 4.655022 2.346465 3.453313 3.161252 0.000000 21 H 4.277445 4.670629 5.042274 3.248606 5.607597 22 H 2.467706 2.481958 2.808277 5.759163 3.957715 23 H 3.694205 4.244121 2.369724 4.234579 4.667776 24 H 2.389813 4.700490 3.460208 6.428341 6.328899 21 22 23 24 21 H 0.000000 22 H 6.271578 0.000000 23 H 3.464735 4.774650 0.000000 24 H 4.899432 3.914653 3.408568 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 1.233240 -0.765383 -0.543059 2 6 0 1.243537 0.579906 0.172651 3 6 0 -0.031316 -1.568283 -0.183083 4 6 0 -1.296704 -0.728404 -0.497958 5 6 0 0.010181 1.413320 -0.165404 6 6 0 -1.283956 0.660760 0.172928 7 8 0 2.375712 1.355788 -0.201604 8 8 0 0.030450 2.629329 0.555660 9 8 0 2.442692 -1.409535 -0.158607 10 8 0 -2.438265 1.411991 -0.142152 11 8 0 -0.014937 -2.095307 1.130972 12 8 0 -2.477628 -1.377981 -0.075239 13 1 0 1.225093 -0.575429 -1.630256 14 1 0 1.258387 0.402183 1.261961 15 1 0 -0.060105 -2.466796 -0.818261 16 1 0 -1.303928 -0.564810 -1.594620 17 1 0 0.028960 1.608277 -1.255927 18 1 0 -1.337367 0.526774 1.260343 19 1 0 3.156817 0.811708 -0.010526 20 1 0 0.916180 3.001618 0.410609 21 1 0 2.437898 -2.319572 -0.491860 22 1 0 -2.447771 1.565289 -1.100782 23 1 0 -0.007495 -1.367159 1.770295 24 1 0 -2.460742 -2.287854 -0.409667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0858278 0.9325947 0.5575216 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.7907636706 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) = -687.126845367 A.U. after 12 cycles Convg = 0.5020D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000983529 RMS 0.000314625 Step number 4 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= 4.05D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00390 0.00446 0.00499 0.00963 0.01306 Eigenvalues --- 0.01319 0.01322 0.01334 0.01352 0.02009 Eigenvalues --- 0.02156 0.04180 0.04313 0.04460 0.04708 Eigenvalues --- 0.04719 0.04825 0.05255 0.05564 0.05669 Eigenvalues --- 0.05728 0.06194 0.06833 0.06954 0.07123 Eigenvalues --- 0.07158 0.07418 0.10309 0.10955 0.11483 Eigenvalues --- 0.15781 0.16000 0.16000 0.16001 0.16061 Eigenvalues --- 0.16323 0.16686 0.16851 0.17051 0.18063 Eigenvalues --- 0.18344 0.20168 0.25907 0.25999 0.26200 Eigenvalues --- 0.27244 0.27336 0.28319 0.34014 0.34326 Eigenvalues --- 0.34353 0.34393 0.34400 0.34457 0.40354 Eigenvalues --- 0.41122 0.41215 0.41252 0.41416 0.42766 Eigenvalues --- 0.51185 0.51366 0.51397 0.51424 0.51447 Eigenvalues --- 0.515171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.16791 -0.21173 0.00148 0.04235 Cosine: 0.912 > 0.500 Length: 1.172 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02009954 RMS(Int)= 0.00042922 Iteration 2 RMS(Cart)= 0.00043862 RMS(Int)= 0.00002933 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002933 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87968 0.00080 0.00284 0.00090 0.00376 2.88344 R2 2.91124 0.00098 -0.00014 0.00470 0.00457 2.91581 R3 2.68946 -0.00029 -0.00127 -0.00133 -0.00260 2.68687 R4 2.08568 -0.00041 -0.00037 -0.00041 -0.00078 2.08490 R5 2.88456 0.00092 0.00279 -0.00039 0.00241 2.88697 R6 2.68838 0.00009 -0.00115 -0.00010 -0.00125 2.68713 R7 2.08590 -0.00040 -0.00005 -0.00039 -0.00044 2.08546 R8 2.93106 0.00031 -0.00002 0.00210 0.00208 2.93313 R9 2.67566 0.00033 -0.00132 -0.00038 -0.00169 2.67396 R10 2.08008 0.00017 -0.00008 0.00134 0.00127 2.08134 R11 2.91534 0.00089 0.00189 0.00236 0.00422 2.91956 R12 2.66928 0.00029 -0.00129 -0.00076 -0.00205 2.66723 R13 2.09537 -0.00031 -0.00025 0.00043 0.00018 2.09555 R14 2.90035 0.00088 0.00129 -0.00044 0.00085 2.90119 R15 2.67182 0.00014 -0.00092 -0.00070 -0.00163 2.67020 R16 2.09376 -0.00050 0.00003 -0.00026 -0.00023 2.09353 R17 2.66984 0.00012 -0.00058 -0.00117 -0.00175 2.66809 R18 2.07292 -0.00014 0.00009 -0.00015 -0.00006 2.07286 R19 1.83475 0.00064 0.00056 0.00053 0.00109 1.83584 R20 1.83620 0.00080 0.00063 0.00098 0.00161 1.83782 R21 1.83142 0.00030 0.00061 -0.00036 0.00024 1.83167 R22 1.83465 0.00032 0.00055 -0.00021 0.00034 1.83499 R23 1.83117 0.00042 0.00056 -0.00009 0.00047 1.83165 R24 1.83215 0.00043 0.00061 -0.00006 0.00055 1.83270 A1 1.93468 0.00021 -0.00198 0.00609 0.00411 1.93878 A2 1.84103 0.00007 0.00283 -0.00337 -0.00064 1.84039 A3 1.88679 -0.00011 0.00192 -0.00415 -0.00224 1.88454 A4 1.98073 0.00004 -0.00057 0.00284 0.00239 1.98312 A5 1.89000 -0.00011 -0.00123 -0.00162 -0.00276 1.88724 A6 1.92865 -0.00010 -0.00097 -0.00007 -0.00097 1.92768 A7 1.95253 0.00001 -0.00166 0.00116 -0.00045 1.95208 A8 1.94260 0.00015 -0.00055 0.00491 0.00437 1.94697 A9 1.89806 -0.00008 0.00079 -0.00343 -0.00262 1.89543 A10 1.86188 0.00033 0.00121 0.00186 0.00304 1.86492 A11 1.89371 -0.00021 0.00137 -0.00361 -0.00228 1.89143 A12 1.91423 -0.00021 -0.00120 -0.00102 -0.00220 1.91203 A13 1.91773 0.00043 -0.00101 0.00596 0.00495 1.92268 A14 1.98379 -0.00023 0.00092 0.00039 0.00129 1.98508 A15 1.88816 -0.00004 0.00030 -0.00281 -0.00248 1.88568 A16 1.98166 -0.00037 0.00004 -0.00091 -0.00085 1.98080 A17 1.87919 -0.00002 -0.00093 -0.00206 -0.00298 1.87621 A18 1.80494 0.00024 0.00068 -0.00147 -0.00082 1.80412 A19 1.97422 -0.00038 -0.00057 0.00216 0.00157 1.97579 A20 1.95228 0.00000 0.00008 0.00064 0.00073 1.95301 A21 1.86083 0.00030 -0.00106 0.00037 -0.00068 1.86015 A22 1.86592 0.00045 0.00119 -0.00082 0.00038 1.86630 A23 1.87266 -0.00004 0.00056 -0.00144 -0.00089 1.87177 A24 1.93733 -0.00036 -0.00019 -0.00104 -0.00123 1.93610 A25 1.94418 -0.00021 -0.00244 -0.00365 -0.00612 1.93805 A26 1.92309 -0.00005 0.00095 0.00116 0.00212 1.92521 A27 1.87586 0.00020 0.00092 -0.00086 0.00007 1.87593 A28 1.89798 0.00032 0.00124 0.00369 0.00496 1.90294 A29 1.89393 0.00000 0.00018 -0.00021 -0.00000 1.89392 A30 1.92878 -0.00027 -0.00094 -0.00023 -0.00119 1.92758 A31 1.93117 0.00044 0.00005 -0.00066 -0.00065 1.93053 A32 1.95526 -0.00028 -0.00117 0.00059 -0.00058 1.95468 A33 1.89727 0.00001 -0.00053 0.00106 0.00054 1.89781 A34 1.95955 -0.00017 0.00080 0.00076 0.00158 1.96113 A35 1.89597 -0.00017 -0.00035 -0.00071 -0.00106 1.89491 A36 1.81960 0.00016 0.00125 -0.00107 0.00016 1.81976 A37 1.85757 0.00014 -0.00007 0.00176 0.00169 1.85926 A38 1.84052 0.00046 -0.00046 0.00311 0.00265 1.84316 A39 1.90489 -0.00035 -0.00027 0.00082 0.00055 1.90543 A40 1.88827 -0.00039 -0.00004 -0.00030 -0.00034 1.88793 A41 1.90996 -0.00014 -0.00124 0.00286 0.00162 1.91159 A42 1.88997 -0.00021 -0.00008 0.00113 0.00105 1.89102 D1 -1.01237 0.00054 -0.00574 0.01048 0.00475 -1.00762 D2 -3.09350 0.00001 -0.00578 0.00402 -0.00179 -3.09529 D3 1.07900 0.00023 -0.00452 0.00446 -0.00007 1.07893 D4 3.12001 0.00033 -0.00585 0.00563 -0.00015 3.11986 D5 1.03888 -0.00020 -0.00589 -0.00083 -0.00670 1.03219 D6 -1.07180 0.00002 -0.00462 -0.00039 -0.00498 -1.07678 D7 1.05658 0.00047 -0.00712 0.00950 0.00240 1.05897 D8 -1.02455 -0.00006 -0.00716 0.00303 -0.00415 -1.02869 D9 -3.13524 0.00016 -0.00590 0.00347 -0.00242 -3.13766 D10 0.96809 -0.00036 0.00458 -0.02378 -0.01917 0.94892 D11 -1.27415 -0.00003 0.00464 -0.02791 -0.02328 -1.29743 D12 3.01518 -0.00017 0.00314 -0.02456 -0.02144 2.99374 D13 3.03608 -0.00010 0.00637 -0.02192 -0.01548 3.02060 D14 0.79384 0.00023 0.00643 -0.02605 -0.01959 0.77425 D15 -1.20002 0.00009 0.00493 -0.02270 -0.01774 -1.21776 D16 -1.09891 -0.00029 0.00411 -0.02128 -0.01713 -1.11604 D17 2.94203 0.00004 0.00418 -0.02541 -0.02124 2.92079 D18 0.94818 -0.00010 0.00268 -0.02205 -0.01940 0.92878 D19 3.01353 -0.00003 -0.00621 -0.01729 -0.02349 2.99003 D20 0.89231 -0.00037 -0.00526 -0.02423 -0.02959 0.86273 D21 -1.23450 -0.00018 -0.00297 -0.02409 -0.02697 -1.26147 D22 0.99441 -0.00031 0.00381 0.00847 0.01229 1.00670 D23 3.10244 -0.00008 0.00442 0.01149 0.01592 3.11836 D24 -1.07807 -0.00031 0.00438 0.01136 0.01575 -1.06232 D25 3.12255 0.00010 0.00299 0.01646 0.01944 -3.14120 D26 -1.05260 0.00032 0.00360 0.01948 0.02307 -1.02954 D27 1.05006 0.00009 0.00355 0.01935 0.02290 1.07296 D28 -1.09951 -0.00008 0.00292 0.01438 0.01731 -1.08220 D29 1.00853 0.00015 0.00353 0.01741 0.02093 1.02946 D30 3.11119 -0.00009 0.00349 0.01727 0.02076 3.13196 D31 -0.97752 0.00051 0.00970 0.03840 0.04815 -0.92937 D32 -3.11192 0.00020 0.01128 0.03281 0.04406 -3.06785 D33 1.12366 0.00037 0.00966 0.03659 0.04622 1.16988 D34 -0.94312 0.00041 -0.00248 0.01908 0.01659 -0.92652 D35 -3.05138 0.00009 -0.00368 0.01811 0.01442 -3.03695 D36 1.11101 0.00034 -0.00279 0.01877 0.01595 1.12696 D37 1.30030 0.00016 -0.00207 0.02391 0.02186 1.32216 D38 -0.80796 -0.00016 -0.00326 0.02294 0.01969 -0.78827 D39 -2.92876 0.00008 -0.00238 0.02360 0.02122 -2.90754 D40 -2.99579 0.00024 -0.00181 0.02036 0.01857 -2.97721 D41 1.17914 -0.00008 -0.00301 0.01939 0.01640 1.19554 D42 -0.94166 0.00017 -0.00212 0.02005 0.01793 -0.92373 D43 1.11874 0.00042 0.00546 0.04016 0.04555 1.16429 D44 -1.09035 0.00035 0.00588 0.03230 0.03826 -1.05210 D45 -3.12152 0.00041 0.00662 0.03609 0.04271 -3.07881 D46 0.92775 0.00005 0.00150 0.00092 0.00237 0.93012 D47 3.12888 -0.00005 0.00169 0.00185 0.00352 3.13240 D48 -1.15288 -0.00001 0.00222 0.00152 0.00372 -1.14916 D49 3.08432 0.00013 0.00205 0.00255 0.00459 3.08891 D50 -0.99774 0.00003 0.00225 0.00349 0.00574 -0.99200 D51 1.00368 0.00007 0.00278 0.00315 0.00594 1.00963 D52 -1.11944 -0.00008 0.00275 0.00015 0.00288 -1.11656 D53 1.08169 -0.00018 0.00295 0.00109 0.00403 1.08572 D54 3.08311 -0.00014 0.00348 0.00075 0.00423 3.08734 D55 -0.86862 0.00046 0.01316 0.06037 0.07355 -0.79507 D56 -3.03868 0.00062 0.01302 0.05781 0.07085 -2.96783 D57 1.20745 0.00060 0.01185 0.06056 0.07235 1.27980 D58 -0.93516 -0.00021 -0.00169 -0.01414 -0.01586 -0.95102 D59 -3.13389 -0.00005 -0.00079 -0.01499 -0.01580 3.13350 D60 1.14626 -0.00005 -0.00253 -0.01368 -0.01623 1.13002 D61 -3.05785 -0.00023 -0.00217 -0.01573 -0.01789 -3.07574 D62 1.02661 -0.00006 -0.00127 -0.01657 -0.01783 1.00878 D63 -0.97643 -0.00006 -0.00301 -0.01526 -0.01827 -0.99470 D64 1.12648 -0.00009 -0.00187 -0.01748 -0.01936 1.10712 D65 -1.07225 0.00007 -0.00096 -0.01833 -0.01930 -1.09155 D66 -3.07529 0.00008 -0.00271 -0.01702 -0.01974 -3.09502 D67 0.86583 -0.00025 -0.01327 -0.03480 -0.04806 0.81777 D68 3.00134 -0.00033 -0.01488 -0.03619 -0.05108 2.95026 D69 -1.20470 -0.00029 -0.01442 -0.03432 -0.04874 -1.25344 D70 -1.09374 -0.00018 -0.00194 -0.00832 -0.01021 -1.10396 D71 1.09184 0.00005 -0.00211 -0.00813 -0.01029 1.08156 D72 3.14094 -0.00014 -0.00143 -0.00924 -0.01067 3.13027 Item Value Threshold Converged? Maximum Force 0.000984 0.002500 YES RMS Force 0.000315 0.001667 YES Maximum Displacement 0.115067 0.010000 NO RMS Displacement 0.020135 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525851 0.000000 3 C 1.542981 2.530400 0.000000 4 C 2.537884 2.938262 1.552147 0.000000 5 C 2.529230 1.527719 2.987142 2.532553 0.000000 6 C 2.982326 2.524913 2.585684 1.544965 1.535245 7 O 2.438107 1.421969 3.795125 4.241201 2.369699 8 O 3.768475 2.414295 4.275317 3.765789 1.413007 9 O 1.421829 2.346374 2.482082 3.820832 3.727006 10 O 4.292869 3.785610 3.833396 2.452405 2.449480 11 O 2.478053 3.129293 1.415000 2.482406 3.764340 12 O 3.794745 4.212169 2.456727 1.411438 3.741064 13 H 1.103283 2.141158 2.158133 2.782603 2.753696 14 H 2.149494 1.103580 2.768302 3.295561 2.148149 15 H 2.155576 3.463021 1.101400 2.156460 3.932345 16 H 2.768981 3.313147 2.149675 1.108918 2.771122 17 H 2.749916 2.139667 3.342680 2.783005 1.107849 18 H 3.387717 2.787325 2.862814 2.163066 2.152393 19 H 2.530266 1.936940 3.978163 4.735297 3.210307 20 H 3.888269 2.440466 4.703634 4.432878 1.918787 21 H 1.966300 3.204844 2.591468 4.060184 4.465358 22 H 4.403918 4.028121 4.067512 2.640653 2.630694 23 H 2.716447 2.858455 1.964309 2.670235 3.426088 24 H 3.986456 4.704820 2.516887 1.947946 4.454505 6 7 8 9 10 6 C 0.000000 7 O 3.743154 0.000000 8 O 2.401720 2.767007 0.000000 9 O 4.273178 2.767278 4.760534 0.000000 10 O 1.411894 4.818639 2.836794 5.638003 0.000000 11 O 3.196672 4.422109 4.801492 2.856057 4.457519 12 O 2.376799 5.575653 4.775666 4.922611 2.788792 13 H 3.336517 2.669137 4.055138 2.082036 4.441833 14 H 2.762328 2.071274 2.649569 2.589364 4.064036 15 H 3.503298 4.579082 5.283035 2.805676 4.599061 16 H 2.152300 4.395774 4.071355 4.115588 2.704530 17 H 2.159732 2.600141 2.077836 4.012965 2.724044 18 H 1.096909 4.060441 2.617769 4.462271 1.989940 19 H 4.444835 0.971483 3.668744 2.322724 5.630396 20 H 3.222517 2.261168 0.972530 4.684656 3.762467 21 H 4.808202 3.694308 5.603669 0.969276 6.148799 22 H 1.947162 4.920441 3.148355 5.809539 0.971036 23 H 2.884516 4.167282 4.237240 3.142045 4.149995 24 H 3.225881 6.051667 5.596477 4.965030 3.722167 11 12 13 14 15 11 O 0.000000 12 O 2.825954 0.000000 13 H 3.385100 4.108799 0.000000 14 H 2.831709 4.337364 3.051495 0.000000 15 H 1.983931 2.759889 2.417113 3.789201 0.000000 16 H 3.378535 2.083295 2.554072 3.956200 2.392862 17 H 4.412011 4.066292 2.510725 3.050180 4.074933 18 H 2.957421 2.595743 4.016285 2.570437 3.867863 19 H 4.463706 6.041120 2.853068 2.338389 4.653216 20 H 5.249832 5.563172 4.120533 2.741284 5.681574 21 H 2.917779 5.017111 2.418426 3.438654 2.528023 22 H 4.938916 3.119433 4.307357 4.533688 4.694585 23 H 0.969265 3.040393 3.721477 2.285859 2.812684 24 H 2.826700 0.969824 4.256396 4.846189 2.430579 16 17 18 19 20 16 H 0.000000 17 H 2.560193 0.000000 18 H 3.058273 3.060770 0.000000 19 H 4.931334 3.460315 4.668795 0.000000 20 H 4.659071 2.366042 3.447449 3.153171 0.000000 21 H 4.294592 4.668733 5.020167 3.236610 5.592327 22 H 2.473859 2.488084 2.807679 5.762260 3.964416 23 H 3.685091 4.267517 2.369306 4.286531 4.708236 24 H 2.416039 4.700892 3.443544 6.404357 6.322211 21 22 23 24 21 H 0.000000 22 H 6.282542 0.000000 23 H 3.456509 4.771470 0.000000 24 H 4.869781 3.946334 3.307913 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 1.231975 -0.772514 -0.540625 2 6 0 1.246918 0.574439 0.176113 3 6 0 -0.044135 -1.569401 -0.198127 4 6 0 -1.304944 -0.715812 -0.499633 5 6 0 0.020769 1.416916 -0.171332 6 6 0 -1.276079 0.672761 0.177087 7 8 0 2.389295 1.342824 -0.179632 8 8 0 0.052213 2.641996 0.532074 9 8 0 2.433166 -1.423921 -0.147679 10 8 0 -2.428200 1.431531 -0.123462 11 8 0 -0.036848 -2.124552 1.103403 12 8 0 -2.488421 -1.356165 -0.073623 13 1 0 1.235432 -0.580191 -1.627011 14 1 0 1.247711 0.393866 1.264820 15 1 0 -0.079335 -2.454706 -0.852403 16 1 0 -1.318234 -0.547191 -1.595576 17 1 0 0.039917 1.597614 -1.264177 18 1 0 -1.318810 0.535701 1.264560 19 1 0 3.163127 0.777451 -0.020524 20 1 0 0.955218 2.985143 0.419612 21 1 0 2.415793 -2.340561 -0.462268 22 1 0 -2.441368 1.595967 -1.080383 23 1 0 -0.063630 -1.411840 1.759756 24 1 0 -2.452490 -2.283290 -0.355951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0818853 0.9346092 0.5552350 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.3628407616 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) = -687.127123102 A.U. after 11 cycles Convg = 0.4174D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000925924 RMS 0.000241353 Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 2.24D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00219 0.00461 0.00485 0.00707 0.01306 Eigenvalues --- 0.01319 0.01322 0.01333 0.01492 0.02002 Eigenvalues --- 0.02183 0.04191 0.04275 0.04528 0.04710 Eigenvalues --- 0.04740 0.04874 0.05257 0.05553 0.05611 Eigenvalues --- 0.05733 0.06189 0.06823 0.06952 0.07120 Eigenvalues --- 0.07223 0.07469 0.10380 0.11014 0.11474 Eigenvalues --- 0.15771 0.15999 0.16000 0.16005 0.16118 Eigenvalues --- 0.16463 0.16680 0.16991 0.17394 0.18057 Eigenvalues --- 0.18368 0.20031 0.25936 0.26055 0.26205 Eigenvalues --- 0.27245 0.27350 0.29241 0.34014 0.34329 Eigenvalues --- 0.34363 0.34392 0.34401 0.34596 0.41073 Eigenvalues --- 0.41213 0.41220 0.41337 0.42512 0.42900 Eigenvalues --- 0.51107 0.51368 0.51397 0.51434 0.51483 Eigenvalues --- 0.516711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.83259 -0.66882 -0.26874 0.07197 0.03300 Cosine: 0.858 > 0.500 Length: 1.122 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03409335 RMS(Int)= 0.00154802 Iteration 2 RMS(Cart)= 0.00149721 RMS(Int)= 0.00003835 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00003832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003832 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88344 -0.00044 0.00575 -0.00586 -0.00004 2.88340 R2 2.91581 -0.00019 0.00394 -0.00227 0.00170 2.91751 R3 2.68687 0.00032 -0.00327 0.00096 -0.00231 2.68455 R4 2.08490 -0.00001 -0.00099 0.00078 -0.00021 2.08469 R5 2.88697 0.00013 0.00463 -0.00324 0.00142 2.88839 R6 2.68713 -0.00003 -0.00222 -0.00020 -0.00242 2.68471 R7 2.08546 -0.00004 -0.00039 0.00056 0.00016 2.08563 R8 2.93313 -0.00026 0.00164 -0.00065 0.00096 2.93409 R9 2.67396 0.00093 -0.00223 0.00228 0.00006 2.67402 R10 2.08134 -0.00020 0.00095 -0.00042 0.00053 2.08188 R11 2.91956 -0.00011 0.00473 -0.00037 0.00428 2.92384 R12 2.66723 0.00090 -0.00272 0.00232 -0.00039 2.66684 R13 2.09555 -0.00038 -0.00015 -0.00062 -0.00077 2.09479 R14 2.90119 0.00019 0.00177 -0.00125 0.00049 2.90168 R15 2.67020 0.00019 -0.00233 0.00014 -0.00219 2.66800 R16 2.09353 -0.00025 -0.00026 0.00005 -0.00021 2.09332 R17 2.66809 0.00058 -0.00185 0.00106 -0.00079 2.66730 R18 2.07286 -0.00003 0.00001 0.00017 0.00018 2.07304 R19 1.83584 0.00019 0.00140 -0.00011 0.00129 1.83712 R20 1.83782 0.00004 0.00189 -0.00056 0.00134 1.83915 R21 1.83167 0.00019 0.00074 -0.00016 0.00058 1.83224 R22 1.83499 0.00019 0.00081 -0.00018 0.00063 1.83562 R23 1.83165 0.00034 0.00093 0.00024 0.00117 1.83282 R24 1.83270 0.00016 0.00101 -0.00030 0.00071 1.83341 A1 1.93878 0.00006 0.00263 0.00047 0.00314 1.94193 A2 1.84039 0.00027 0.00166 -0.00052 0.00104 1.84143 A3 1.88454 0.00002 -0.00011 0.00130 0.00121 1.88575 A4 1.98312 -0.00030 0.00094 -0.00227 -0.00125 1.98188 A5 1.88724 0.00002 -0.00317 0.00040 -0.00269 1.88455 A6 1.92768 -0.00006 -0.00205 0.00078 -0.00121 1.92646 A7 1.95208 0.00006 -0.00112 -0.00239 -0.00343 1.94865 A8 1.94697 -0.00033 0.00247 -0.00161 0.00086 1.94783 A9 1.89543 0.00003 -0.00117 -0.00108 -0.00224 1.89320 A10 1.86492 0.00037 0.00314 0.00226 0.00537 1.87029 A11 1.89143 -0.00014 -0.00037 0.00001 -0.00040 1.89103 A12 1.91203 0.00001 -0.00311 0.00300 -0.00009 1.91194 A13 1.92268 0.00038 0.00389 0.00377 0.00761 1.93029 A14 1.98508 -0.00034 0.00161 -0.00509 -0.00349 1.98160 A15 1.88568 -0.00013 -0.00200 -0.00187 -0.00382 1.88185 A16 1.98080 -0.00031 -0.00103 -0.00392 -0.00492 1.97588 A17 1.87621 0.00010 -0.00336 0.00404 0.00071 1.87692 A18 1.80412 0.00032 0.00012 0.00365 0.00373 1.80785 A19 1.97579 -0.00024 0.00051 0.00334 0.00374 1.97953 A20 1.95301 -0.00028 0.00054 -0.00533 -0.00474 1.94827 A21 1.86015 0.00027 -0.00072 0.00219 0.00149 1.86164 A22 1.86630 0.00048 0.00101 0.00046 0.00153 1.86783 A23 1.87177 -0.00004 0.00007 -0.00015 -0.00008 1.87169 A24 1.93610 -0.00019 -0.00151 -0.00036 -0.00188 1.93422 A25 1.93805 -0.00027 -0.00647 -0.00347 -0.01001 1.92804 A26 1.92521 0.00004 0.00215 0.00011 0.00229 1.92750 A27 1.87593 0.00031 0.00129 0.00390 0.00523 1.88116 A28 1.90294 0.00003 0.00444 -0.00075 0.00371 1.90665 A29 1.89392 0.00007 0.00042 0.00070 0.00120 1.89513 A30 1.92758 -0.00018 -0.00205 -0.00044 -0.00253 1.92506 A31 1.93053 0.00014 -0.00052 0.00086 0.00022 1.93075 A32 1.95468 -0.00026 -0.00176 -0.00176 -0.00347 1.95121 A33 1.89781 0.00007 0.00017 0.00094 0.00114 1.89895 A34 1.96113 0.00006 0.00176 0.00006 0.00188 1.96301 A35 1.89491 -0.00013 -0.00095 -0.00001 -0.00094 1.89397 A36 1.81976 0.00011 0.00137 -0.00006 0.00129 1.82105 A37 1.85926 -0.00025 0.00106 -0.00182 -0.00076 1.85850 A38 1.84316 -0.00017 0.00135 -0.00157 -0.00022 1.84294 A39 1.90543 -0.00018 -0.00023 0.00144 0.00121 1.90664 A40 1.88793 -0.00025 -0.00061 -0.00011 -0.00073 1.88721 A41 1.91159 -0.00051 0.00028 -0.00254 -0.00225 1.90934 A42 1.89102 -0.00032 0.00028 -0.00053 -0.00025 1.89077 D1 -1.00762 0.00017 0.00317 -0.00789 -0.00469 -1.01231 D2 -3.09529 -0.00012 -0.00173 -0.00804 -0.00978 -3.10507 D3 1.07893 0.00005 0.00131 -0.01004 -0.00873 1.07020 D4 3.11986 0.00033 -0.00069 -0.00505 -0.00569 3.11417 D5 1.03219 0.00003 -0.00559 -0.00521 -0.01078 1.02141 D6 -1.07678 0.00021 -0.00255 -0.00721 -0.00973 -1.08651 D7 1.05897 0.00024 0.00089 -0.00633 -0.00541 1.05357 D8 -1.02869 -0.00005 -0.00401 -0.00648 -0.01050 -1.03919 D9 -3.13766 0.00012 -0.00098 -0.00848 -0.00945 3.13608 D10 0.94892 -0.00026 -0.01451 -0.00774 -0.02222 0.92670 D11 -1.29743 0.00011 -0.01770 -0.00142 -0.01913 -1.31656 D12 2.99374 -0.00001 -0.01747 -0.00189 -0.01938 2.97436 D13 3.02060 -0.00008 -0.00996 -0.00962 -0.01950 3.00111 D14 0.77425 0.00030 -0.01314 -0.00329 -0.01641 0.75784 D15 -1.21776 0.00018 -0.01291 -0.00376 -0.01666 -1.23442 D16 -1.11604 -0.00034 -0.01405 -0.00985 -0.02385 -1.13990 D17 2.92079 0.00004 -0.01724 -0.00353 -0.02076 2.90003 D18 0.92878 -0.00008 -0.01700 -0.00400 -0.02101 0.90776 D19 2.99003 -0.00020 -0.02424 -0.02771 -0.05193 2.93810 D20 0.86273 -0.00028 -0.02914 -0.02658 -0.05581 0.80692 D21 -1.26147 -0.00005 -0.02454 -0.02608 -0.05054 -1.31200 D22 1.00670 0.00009 0.01069 0.01386 0.02456 1.03126 D23 3.11836 -0.00002 0.01345 0.01068 0.02413 -3.14069 D24 -1.06232 -0.00003 0.01298 0.01261 0.02563 -1.03669 D25 -3.14120 -0.00003 0.01519 0.01191 0.02709 -3.11410 D26 -1.02954 -0.00014 0.01794 0.00874 0.02666 -1.00287 D27 1.07296 -0.00015 0.01748 0.01066 0.02816 1.10112 D28 -1.08220 0.00011 0.01302 0.01665 0.02967 -1.05253 D29 1.02946 -0.00000 0.01578 0.01347 0.02924 1.05870 D30 3.13196 -0.00001 0.01531 0.01540 0.03074 -3.12049 D31 -0.92937 0.00016 0.04909 0.00911 0.05826 -0.87110 D32 -3.06785 0.00004 0.04692 0.01155 0.05842 -3.00943 D33 1.16988 -0.00001 0.04726 0.00871 0.05595 1.22583 D34 -0.92652 0.00031 0.01171 0.01752 0.02924 -0.89728 D35 -3.03695 0.00007 0.00962 0.01843 0.02806 -3.00890 D36 1.12696 0.00029 0.01164 0.02061 0.03221 1.15917 D37 1.32216 -0.00008 0.01633 0.01055 0.02691 1.34907 D38 -0.78827 -0.00032 0.01424 0.01147 0.02573 -0.76254 D39 -2.90754 -0.00010 0.01626 0.01364 0.02989 -2.87766 D40 -2.97721 0.00021 0.01383 0.01537 0.02924 -2.94797 D41 1.19554 -0.00004 0.01174 0.01628 0.02805 1.22360 D42 -0.92373 0.00019 0.01376 0.01845 0.03221 -0.89152 D43 1.16429 0.00038 0.04303 0.04473 0.08769 1.25198 D44 -1.05210 0.00042 0.03697 0.04736 0.08441 -0.96769 D45 -3.07881 0.00025 0.04145 0.04223 0.08369 -2.99512 D46 0.93012 0.00000 0.00432 -0.01121 -0.00696 0.92317 D47 3.13240 -0.00001 0.00489 -0.01180 -0.00695 3.12545 D48 -1.14916 0.00003 0.00568 -0.01230 -0.00665 -1.15580 D49 3.08891 -0.00017 0.00604 -0.01545 -0.00943 3.07947 D50 -0.99200 -0.00018 0.00662 -0.01605 -0.00943 -1.00143 D51 1.00963 -0.00014 0.00740 -0.01654 -0.00912 1.00050 D52 -1.11656 -0.00016 0.00485 -0.01570 -0.01088 -1.12744 D53 1.08572 -0.00017 0.00542 -0.01630 -0.01087 1.07485 D54 3.08734 -0.00013 0.00621 -0.01679 -0.01057 3.07677 D55 -0.79507 0.00043 0.07130 0.07292 0.14420 -0.65087 D56 -2.96783 0.00058 0.06962 0.07184 0.14151 -2.82632 D57 1.27980 0.00046 0.06982 0.07194 0.14172 1.42152 D58 -0.95102 -0.00026 -0.01461 -0.00412 -0.01871 -0.96973 D59 3.13350 -0.00007 -0.01322 -0.00250 -0.01572 3.11777 D60 1.13002 -0.00016 -0.01528 -0.00246 -0.01777 1.11225 D61 -3.07574 -0.00015 -0.01610 -0.00152 -0.01759 -3.09332 D62 1.00878 0.00004 -0.01471 0.00010 -0.01459 0.99418 D63 -0.99470 -0.00006 -0.01677 0.00014 -0.01664 -1.01134 D64 1.10712 0.00001 -0.01649 -0.00095 -0.01744 1.08969 D65 -1.09155 0.00020 -0.01510 0.00066 -0.01445 -1.10599 D66 -3.09502 0.00010 -0.01717 0.00070 -0.01649 -3.11152 D67 0.81777 0.00017 -0.05113 -0.00819 -0.05929 0.75848 D68 2.95026 -0.00012 -0.05489 -0.01294 -0.06785 2.88241 D69 -1.25344 -0.00013 -0.05280 -0.01281 -0.06561 -1.31905 D70 -1.10396 -0.00010 -0.00994 -0.01241 -0.02228 -1.12624 D71 1.08156 -0.00006 -0.01059 -0.01260 -0.02325 1.05830 D72 3.13027 -0.00012 -0.01006 -0.01261 -0.02267 3.10760 Item Value Threshold Converged? Maximum Force 0.000926 0.002500 YES RMS Force 0.000241 0.001667 YES Maximum Displacement 0.259508 0.010000 NO RMS Displacement 0.034191 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525830 0.000000 3 C 1.543881 2.533850 0.000000 4 C 2.545759 2.939437 1.552654 0.000000 5 C 2.526895 1.528470 2.990432 2.534829 0.000000 6 C 2.982074 2.517032 2.591186 1.547232 1.535505 7 O 2.437753 1.420686 3.797237 4.250023 2.374007 8 O 3.767370 2.415903 4.287154 3.769719 1.411847 9 O 1.420605 2.346328 2.480833 3.823625 3.725399 10 O 4.294674 3.780960 3.835245 2.451114 2.450894 11 O 2.476029 3.140867 1.415030 2.478861 3.785495 12 O 3.796201 4.204192 2.453056 1.411229 3.743382 13 H 1.103173 2.141962 2.156819 2.801271 2.748962 14 H 2.147878 1.103667 2.766137 3.278148 2.148568 15 H 2.153698 3.462590 1.101683 2.157643 3.925253 16 H 2.795355 3.332700 2.150963 1.108513 2.778641 17 H 2.739395 2.144175 3.328163 2.777422 1.107736 18 H 3.380968 2.768122 2.873161 2.165972 2.151995 19 H 2.505621 1.935778 3.961212 4.726904 3.211338 20 H 3.868021 2.419202 4.695141 4.430813 1.918122 21 H 1.966238 3.201597 2.569911 4.051643 4.461213 22 H 4.408841 4.023546 4.071520 2.647891 2.621807 23 H 2.751077 2.910302 1.963308 2.628743 3.462674 24 H 3.953501 4.657483 2.460565 1.947868 4.442515 6 7 8 9 10 6 C 0.000000 7 O 3.740231 0.000000 8 O 2.404175 2.760005 0.000000 9 O 4.268442 2.762007 4.762017 0.000000 10 O 1.411477 4.823248 2.834700 5.635386 0.000000 11 O 3.212790 4.425354 4.842194 2.844140 4.468423 12 O 2.379840 5.574839 4.781438 4.914537 2.793524 13 H 3.343683 2.674938 4.044528 2.080031 4.453687 14 H 2.737817 2.070167 2.664783 2.592639 4.040778 15 H 3.506335 4.576767 5.283674 2.809015 4.597303 16 H 2.153921 4.431189 4.072611 4.139614 2.697634 17 H 2.160774 2.623869 2.074959 4.005989 2.733352 18 H 1.097006 4.038567 2.627889 4.447924 1.990628 19 H 4.436818 0.972163 3.678606 2.295548 5.629098 20 H 3.218372 2.234945 0.973238 4.659164 3.772047 21 H 4.793391 3.699919 5.601488 0.969581 6.138017 22 H 1.946550 4.927526 3.124325 5.811760 0.971369 23 H 2.873591 4.219962 4.299397 3.186593 4.122619 24 H 3.214561 6.018936 5.582101 4.903447 3.744983 11 12 13 14 15 11 O 0.000000 12 O 2.804337 0.000000 13 H 3.380433 4.127470 0.000000 14 H 2.841232 4.303252 3.050933 0.000000 15 H 1.987008 2.769427 2.404483 3.789723 0.000000 16 H 3.373680 2.081477 2.595746 3.956779 2.383436 17 H 4.413691 4.066396 2.496582 3.053218 4.043295 18 H 2.983117 2.596172 4.016811 2.530639 3.881946 19 H 4.455290 6.023898 2.821450 2.358487 4.626954 20 H 5.256947 5.559033 4.102436 2.723866 5.664837 21 H 2.859624 4.991832 2.436283 3.423654 2.519559 22 H 4.950388 3.141175 4.322787 4.512663 4.692962 23 H 0.969886 2.946473 3.747645 2.341517 2.811674 24 H 2.688513 0.970198 4.273104 4.748426 2.414719 16 17 18 19 20 16 H 0.000000 17 H 2.560582 0.000000 18 H 3.059976 3.061314 0.000000 19 H 4.942940 3.462878 4.651133 0.000000 20 H 4.671194 2.388971 3.431209 3.144083 0.000000 21 H 4.316454 4.665689 4.989401 3.218570 5.568809 22 H 2.475628 2.487648 2.807987 5.758545 3.966455 23 H 3.656299 4.287014 2.358457 4.346554 4.746131 24 H 2.468166 4.711561 3.394990 6.341799 6.292957 21 22 23 24 21 H 0.000000 22 H 6.284484 0.000000 23 H 3.449340 4.749612 0.000000 24 H 4.791310 4.013599 3.100461 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 1.232551 -0.769418 -0.542011 2 6 0 1.243963 0.572380 0.184352 3 6 0 -0.049977 -1.567670 -0.223448 4 6 0 -1.312115 -0.707052 -0.501073 5 6 0 0.026526 1.421474 -0.180489 6 6 0 -1.270658 0.682370 0.178421 7 8 0 2.398575 1.333505 -0.141082 8 8 0 0.063377 2.655818 0.503871 9 8 0 2.425579 -1.428370 -0.141280 10 8 0 -2.423349 1.442985 -0.113185 11 8 0 -0.046161 -2.152499 1.065068 12 8 0 -2.487594 -1.349230 -0.056748 13 1 0 1.249287 -0.570804 -1.627028 14 1 0 1.221556 0.381864 1.271220 15 1 0 -0.084145 -2.435436 -0.901326 16 1 0 -1.346045 -0.536489 -1.595860 17 1 0 0.046333 1.588403 -1.275396 18 1 0 -1.303811 0.545058 1.266294 19 1 0 3.161267 0.742765 -0.020961 20 1 0 0.984098 2.964196 0.437779 21 1 0 2.388069 -2.355737 -0.421763 22 1 0 -2.432345 1.624399 -1.067421 23 1 0 -0.150454 -1.458220 1.734230 24 1 0 -2.398976 -2.300176 -0.227432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0789995 0.9390987 0.5537099 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.5109428871 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) = -687.127394560 A.U. after 12 cycles Convg = 0.4107D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001734970 RMS 0.000325674 Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 3.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00465 0.00478 0.00648 0.01306 Eigenvalues --- 0.01318 0.01322 0.01332 0.01776 0.02002 Eigenvalues --- 0.02189 0.04192 0.04273 0.04477 0.04715 Eigenvalues --- 0.04737 0.04871 0.05255 0.05579 0.05600 Eigenvalues --- 0.05734 0.06191 0.06823 0.06950 0.07093 Eigenvalues --- 0.07250 0.07479 0.10357 0.10990 0.11484 Eigenvalues --- 0.15670 0.15999 0.16002 0.16004 0.16121 Eigenvalues --- 0.16469 0.16647 0.17023 0.17332 0.18103 Eigenvalues --- 0.18366 0.19930 0.25923 0.26065 0.26237 Eigenvalues --- 0.27287 0.27334 0.29609 0.33957 0.34330 Eigenvalues --- 0.34365 0.34397 0.34401 0.34680 0.41052 Eigenvalues --- 0.41213 0.41224 0.41338 0.42800 0.44541 Eigenvalues --- 0.51324 0.51367 0.51402 0.51451 0.51505 Eigenvalues --- 0.526571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.68822 -0.84798 -0.00698 0.23106 -0.07043 DIIS coeff's: 0.00611 Cosine: 0.890 > 0.500 Length: 1.273 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03157516 RMS(Int)= 0.00144943 Iteration 2 RMS(Cart)= 0.00138088 RMS(Int)= 0.00005343 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00005342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005342 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88340 -0.00071 -0.00094 -0.00044 -0.00139 2.88201 R2 2.91751 -0.00030 0.00129 -0.00031 0.00094 2.91845 R3 2.68455 0.00100 0.00008 0.00081 0.00089 2.68544 R4 2.08469 0.00020 -0.00032 0.00067 0.00034 2.08504 R5 2.88839 -0.00056 0.00015 -0.00076 -0.00056 2.88783 R6 2.68471 0.00053 -0.00011 0.00010 -0.00001 2.68470 R7 2.08563 -0.00001 -0.00040 0.00023 -0.00017 2.08546 R8 2.93409 -0.00062 0.00069 -0.00267 -0.00204 2.93205 R9 2.67402 0.00173 0.00159 0.00326 0.00485 2.67887 R10 2.08188 -0.00043 -0.00019 -0.00070 -0.00088 2.08099 R11 2.92384 -0.00075 0.00189 -0.00119 0.00071 2.92455 R12 2.66684 0.00172 0.00182 0.00255 0.00436 2.67120 R13 2.09479 -0.00040 -0.00116 -0.00061 -0.00177 2.09301 R14 2.90168 -0.00019 0.00046 -0.00012 0.00038 2.90206 R15 2.66800 0.00097 0.00041 0.00102 0.00143 2.66943 R16 2.09332 -0.00010 -0.00087 0.00040 -0.00047 2.09285 R17 2.66730 0.00086 0.00095 0.00050 0.00145 2.66875 R18 2.07304 -0.00006 -0.00011 -0.00006 -0.00017 2.07287 R19 1.83712 -0.00028 0.00087 -0.00057 0.00030 1.83742 R20 1.83915 -0.00048 0.00073 -0.00062 0.00011 1.83926 R21 1.83224 -0.00014 0.00055 -0.00061 -0.00006 1.83218 R22 1.83562 -0.00011 0.00051 -0.00037 0.00014 1.83576 R23 1.83282 -0.00006 0.00091 -0.00041 0.00050 1.83332 R24 1.83341 -0.00026 0.00058 -0.00074 -0.00016 1.83324 A1 1.94193 -0.00002 0.00365 0.00029 0.00373 1.94566 A2 1.84143 0.00026 0.00084 0.00186 0.00282 1.84425 A3 1.88575 0.00001 0.00014 0.00004 0.00019 1.88594 A4 1.98188 -0.00023 -0.00214 0.00030 -0.00179 1.98009 A5 1.88455 0.00008 -0.00074 -0.00069 -0.00139 1.88317 A6 1.92646 -0.00009 -0.00163 -0.00180 -0.00347 1.92299 A7 1.94865 -0.00002 -0.00093 -0.00123 -0.00231 1.94634 A8 1.94783 -0.00017 0.00034 -0.00051 -0.00010 1.94773 A9 1.89320 0.00007 -0.00194 0.00193 -0.00001 1.89319 A10 1.87029 0.00016 0.00405 -0.00118 0.00293 1.87322 A11 1.89103 -0.00007 -0.00133 0.00156 0.00025 1.89128 A12 1.91194 0.00002 -0.00018 -0.00054 -0.00074 1.91120 A13 1.93029 0.00019 0.00639 0.00180 0.00796 1.93825 A14 1.98160 0.00002 -0.00468 0.00351 -0.00105 1.98055 A15 1.88185 -0.00005 -0.00214 0.00062 -0.00148 1.88037 A16 1.97588 -0.00030 -0.00472 -0.00203 -0.00668 1.96920 A17 1.87692 0.00008 0.00199 -0.00111 0.00098 1.87789 A18 1.80785 0.00006 0.00330 -0.00329 -0.00005 1.80780 A19 1.97953 -0.00008 0.00245 0.00134 0.00356 1.98309 A20 1.94827 -0.00030 -0.00394 -0.00150 -0.00536 1.94291 A21 1.86164 0.00019 0.00245 0.00070 0.00317 1.86481 A22 1.86783 0.00042 0.00181 0.00123 0.00313 1.87095 A23 1.87169 -0.00013 0.00032 -0.00119 -0.00083 1.87086 A24 1.93422 -0.00011 -0.00310 -0.00065 -0.00378 1.93044 A25 1.92804 -0.00007 -0.00443 0.00033 -0.00417 1.92387 A26 1.92750 0.00008 0.00099 0.00068 0.00170 1.92920 A27 1.88116 0.00011 0.00348 -0.00004 0.00344 1.88460 A28 1.90665 -0.00014 0.00159 -0.00082 0.00081 1.90746 A29 1.89513 0.00003 0.00070 -0.00048 0.00022 1.89535 A30 1.92506 -0.00001 -0.00238 0.00034 -0.00205 1.92301 A31 1.93075 0.00007 0.00125 0.00270 0.00384 1.93459 A32 1.95121 -0.00024 -0.00208 -0.00261 -0.00466 1.94655 A33 1.89895 0.00008 0.00084 -0.00017 0.00069 1.89964 A34 1.96301 0.00020 -0.00026 0.00203 0.00184 1.96484 A35 1.89397 -0.00012 -0.00054 -0.00061 -0.00115 1.89282 A36 1.82105 0.00001 0.00083 -0.00163 -0.00082 1.82023 A37 1.85850 -0.00007 -0.00072 0.00103 0.00031 1.85881 A38 1.84294 0.00004 0.00055 0.00123 0.00179 1.84473 A39 1.90664 0.00000 -0.00032 0.00134 0.00102 1.90766 A40 1.88721 -0.00010 -0.00146 0.00034 -0.00111 1.88609 A41 1.90934 -0.00035 -0.00310 0.00048 -0.00262 1.90672 A42 1.89077 -0.00016 -0.00105 0.00037 -0.00068 1.89010 D1 -1.01231 0.00005 0.00205 -0.00171 0.00037 -1.01194 D2 -3.10507 -0.00003 -0.00273 0.00099 -0.00171 -3.10678 D3 1.07020 -0.00000 -0.00145 0.00071 -0.00072 1.06948 D4 3.11417 0.00017 0.00195 -0.00346 -0.00150 3.11266 D5 1.02141 0.00009 -0.00282 -0.00076 -0.00358 1.01782 D6 -1.08651 0.00012 -0.00154 -0.00104 -0.00260 -1.08911 D7 1.05357 0.00013 0.00333 -0.00235 0.00097 1.05454 D8 -1.03919 0.00006 -0.00144 0.00034 -0.00111 -1.04030 D9 3.13608 0.00009 -0.00016 0.00007 -0.00013 3.13595 D10 0.92670 -0.00013 -0.01746 -0.00102 -0.01857 0.90813 D11 -1.31656 0.00010 -0.01264 -0.00270 -0.01537 -1.33193 D12 2.97436 0.00004 -0.01275 -0.00099 -0.01382 2.96054 D13 3.00111 0.00003 -0.01524 0.00179 -0.01350 2.98761 D14 0.75784 0.00026 -0.01042 0.00011 -0.01030 0.74754 D15 -1.23442 0.00021 -0.01053 0.00182 -0.00875 -1.24317 D16 -1.13990 -0.00018 -0.01928 -0.00081 -0.02011 -1.16000 D17 2.90003 0.00006 -0.01446 -0.00249 -0.01691 2.88312 D18 0.90776 -0.00000 -0.01457 -0.00078 -0.01536 0.89240 D19 2.93810 -0.00018 -0.02577 -0.02515 -0.05099 2.88711 D20 0.80692 -0.00020 -0.02960 -0.02698 -0.05651 0.75041 D21 -1.31200 -0.00007 -0.02596 -0.02497 -0.05093 -1.36293 D22 1.03126 0.00009 0.01107 0.00025 0.01127 1.04254 D23 -3.14069 -0.00007 0.01081 -0.00012 0.01066 -3.13003 D24 -1.03669 0.00003 0.01066 0.00068 0.01132 -1.02537 D25 -3.11410 -0.00003 0.01364 -0.00193 0.01167 -3.10243 D26 -1.00287 -0.00019 0.01338 -0.00230 0.01106 -0.99181 D27 1.10112 -0.00009 0.01323 -0.00151 0.01172 1.11284 D28 -1.05253 0.00005 0.01492 -0.00239 0.01252 -1.04001 D29 1.05870 -0.00011 0.01466 -0.00275 0.01191 1.07061 D30 -3.12049 -0.00001 0.01451 -0.00196 0.01256 -3.10792 D31 -0.87110 -0.00031 0.02341 -0.00866 0.01470 -0.85640 D32 -3.00943 -0.00029 0.02166 -0.00603 0.01568 -2.99375 D33 1.22583 -0.00031 0.02109 -0.00694 0.01414 1.23997 D34 -0.89728 0.00019 0.02109 0.00642 0.02754 -0.86975 D35 -3.00890 -0.00007 0.01989 0.00495 0.02487 -2.98403 D36 1.15917 0.00011 0.02444 0.00618 0.03062 1.18979 D37 1.34907 0.00013 0.01628 0.01108 0.02734 1.37641 D38 -0.76254 -0.00013 0.01508 0.00961 0.02467 -0.73787 D39 -2.87766 0.00005 0.01963 0.01083 0.03042 -2.84724 D40 -2.94797 0.00009 0.01897 0.00533 0.02431 -2.92366 D41 1.22360 -0.00017 0.01777 0.00386 0.02165 1.24524 D42 -0.89152 0.00001 0.02232 0.00509 0.02739 -0.86413 D43 1.25198 0.00023 0.04742 0.03403 0.08136 1.33334 D44 -0.96769 0.00021 0.04666 0.03023 0.07699 -0.89070 D45 -2.99512 0.00022 0.04459 0.03448 0.07905 -2.91607 D46 0.92317 -0.00009 -0.00688 -0.00738 -0.01433 0.90884 D47 3.12545 0.00004 -0.00784 -0.00461 -0.01249 3.11297 D48 -1.15580 -0.00003 -0.00748 -0.00815 -0.01566 -1.17147 D49 3.07947 -0.00023 -0.00900 -0.00752 -0.01654 3.06293 D50 -1.00143 -0.00010 -0.00995 -0.00474 -0.01470 -1.01613 D51 1.00050 -0.00017 -0.00960 -0.00828 -0.01788 0.98262 D52 -1.12744 -0.00020 -0.01150 -0.00824 -0.01976 -1.14720 D53 1.07485 -0.00007 -0.01246 -0.00547 -0.01792 1.05693 D54 3.07677 -0.00014 -0.01211 -0.00901 -0.02109 3.05568 D55 -0.65087 0.00040 0.07494 0.06696 0.14181 -0.50906 D56 -2.82632 0.00041 0.07316 0.06539 0.13864 -2.68768 D57 1.42152 0.00038 0.07340 0.06644 0.13984 1.56136 D58 -0.96973 -0.00011 -0.00913 0.00345 -0.00564 -0.97537 D59 3.11777 0.00000 -0.00715 0.00325 -0.00389 3.11389 D60 1.11225 -0.00005 -0.00770 0.00448 -0.00322 1.10904 D61 -3.09332 -0.00008 -0.00857 0.00293 -0.00562 -3.09894 D62 0.99418 0.00003 -0.00659 0.00273 -0.00386 0.99032 D63 -1.01134 -0.00002 -0.00714 0.00396 -0.00319 -1.01453 D64 1.08969 0.00000 -0.00706 0.00330 -0.00374 1.08594 D65 -1.10599 0.00011 -0.00508 0.00310 -0.00199 -1.10798 D66 -3.11152 0.00006 -0.00562 0.00432 -0.00132 -3.11283 D67 0.75848 0.00044 -0.01966 0.00480 -0.01485 0.74363 D68 2.88241 0.00032 -0.02351 0.00510 -0.01842 2.86399 D69 -1.31905 0.00026 -0.02310 0.00421 -0.01889 -1.33794 D70 -1.12624 -0.00012 -0.01202 -0.01520 -0.02719 -1.15343 D71 1.05830 -0.00007 -0.01220 -0.01207 -0.02430 1.03400 D72 3.10760 -0.00011 -0.01247 -0.01276 -0.02524 3.08237 Item Value Threshold Converged? Maximum Force 0.001735 0.002500 YES RMS Force 0.000326 0.001667 YES Maximum Displacement 0.257700 0.010000 NO RMS Displacement 0.031616 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525093 0.000000 3 C 1.544380 2.536888 0.000000 4 C 2.552277 2.942582 1.551573 0.000000 5 C 2.524056 1.528176 2.991326 2.538667 0.000000 6 C 2.980834 2.513304 2.593622 1.547606 1.535704 7 O 2.437051 1.420680 3.799334 4.257945 2.376315 8 O 3.766774 2.417691 4.293848 3.773688 1.412604 9 O 1.421075 2.348601 2.480193 3.826439 3.725579 10 O 4.294181 3.779907 3.834496 2.448190 2.453189 11 O 2.477713 3.153930 1.417598 2.474584 3.801825 12 O 3.798164 4.200985 2.449550 1.413539 3.749310 13 H 1.103355 2.141596 2.156346 2.818258 2.746343 14 H 2.147163 1.103577 2.769437 3.271312 2.148431 15 H 2.152679 3.462342 1.101214 2.157095 3.918870 16 H 2.820770 3.354239 2.151771 1.107575 2.791822 17 H 2.733857 2.146321 3.320012 2.780260 1.107486 18 H 3.380512 2.761090 2.884359 2.166747 2.151251 19 H 2.499439 1.936096 3.958472 4.729784 3.212286 20 H 3.864474 2.417600 4.698129 4.435106 1.920055 21 H 1.967305 3.198683 2.549433 4.040831 4.456978 22 H 4.407731 4.017418 4.072434 2.655645 2.613138 23 H 2.787487 2.964828 1.964047 2.590183 3.496284 24 H 3.921892 4.609244 2.412647 1.949387 4.425981 6 7 8 9 10 6 C 0.000000 7 O 3.739405 0.000000 8 O 2.405636 2.759128 0.000000 9 O 4.266598 2.762608 4.765954 0.000000 10 O 1.412242 4.827140 2.836518 5.634717 0.000000 11 O 3.226370 4.434455 4.870322 2.838624 4.478846 12 O 2.384701 5.576760 4.787330 4.907603 2.801786 13 H 3.348323 2.674921 4.040204 2.078125 4.459521 14 H 2.727336 2.069565 2.672306 2.596476 4.032787 15 H 3.505966 4.574822 5.282686 2.810638 4.591861 16 H 2.152934 4.463249 4.081253 4.162784 2.684491 17 H 2.160929 2.635206 2.073972 4.004501 2.736804 18 H 1.096915 4.030133 2.629734 4.445758 1.990591 19 H 4.434089 0.972319 3.682197 2.291232 5.630629 20 H 3.218346 2.231338 0.973295 4.658950 3.776705 21 H 4.778356 3.708302 5.599581 0.969550 6.125553 22 H 1.946530 4.925296 3.107231 5.810781 0.971442 23 H 2.867929 4.279750 4.349598 3.234562 4.103379 24 H 3.196120 5.982079 5.557775 4.844500 3.758936 11 12 13 14 15 11 O 0.000000 12 O 2.781326 0.000000 13 H 3.380308 4.146098 0.000000 14 H 2.857332 4.283776 3.050576 0.000000 15 H 1.988796 2.775603 2.396680 3.793649 0.000000 16 H 3.369015 2.080098 2.636192 3.966017 2.375816 17 H 4.419284 4.076711 2.490665 3.054540 4.023924 18 H 3.008944 2.593650 4.021129 2.515551 3.894058 19 H 4.458985 6.019128 2.812050 2.363626 4.620275 20 H 5.277600 5.562585 4.096888 2.726021 5.660901 21 H 2.809118 4.964499 2.454027 3.408735 2.510755 22 H 4.961539 3.170870 4.328130 4.500870 4.688829 23 H 0.970151 2.855692 3.775909 2.406757 2.807097 24 H 2.555238 0.970111 4.290371 4.658612 2.412406 16 17 18 19 20 16 H 0.000000 17 H 2.575293 0.000000 18 H 3.058685 3.060691 0.000000 19 H 4.969431 3.467713 4.643782 0.000000 20 H 4.688061 2.396702 3.425976 3.145428 0.000000 21 H 4.334714 4.668108 4.967169 3.223895 5.567157 22 H 2.473739 2.480438 2.807155 5.753922 3.956273 23 H 3.628227 4.309006 2.359712 4.411065 4.800393 24 H 2.519567 4.726143 3.335966 6.290138 6.262613 21 22 23 24 21 H 0.000000 22 H 6.280287 0.000000 23 H 3.444875 4.734285 0.000000 24 H 4.714504 4.075184 2.892092 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 1.229313 -0.772119 -0.542960 2 6 0 1.246863 0.564763 0.190762 3 6 0 -0.062943 -1.563651 -0.245201 4 6 0 -1.321419 -0.693251 -0.502145 5 6 0 0.040600 1.425239 -0.183180 6 6 0 -1.262921 0.696858 0.175543 7 8 0 2.413430 1.314905 -0.117034 8 8 0 0.085460 2.663180 0.495743 9 8 0 2.412220 -1.447622 -0.138139 10 8 0 -2.411380 1.464847 -0.117138 11 8 0 -0.068778 -2.174866 1.033847 12 8 0 -2.493095 -1.334677 -0.039718 13 1 0 1.259661 -0.567806 -1.626808 14 1 0 1.210779 0.368433 1.276135 15 1 0 -0.101086 -2.417275 -0.939856 16 1 0 -1.375953 -0.522590 -1.595133 17 1 0 0.063799 1.589005 -1.278245 18 1 0 -1.297264 0.562243 1.263624 19 1 0 3.167481 0.711430 -0.004646 20 1 0 1.011901 2.957345 0.445972 21 1 0 2.347177 -2.383166 -0.384219 22 1 0 -2.406590 1.663577 -1.068023 23 1 0 -0.242069 -1.500732 1.709648 24 1 0 -2.357647 -2.293644 -0.095847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0753777 0.9420898 0.5523527 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.3507358807 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) = -687.127640574 A.U. after 11 cycles Convg = 0.5150D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001423903 RMS 0.000286247 Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.12D+00 RLast= 3.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00461 0.00473 0.00567 0.01296 Eigenvalues --- 0.01306 0.01322 0.01339 0.01608 0.01998 Eigenvalues --- 0.02150 0.04156 0.04277 0.04396 0.04718 Eigenvalues --- 0.04736 0.04903 0.05266 0.05573 0.05598 Eigenvalues --- 0.05762 0.06273 0.06836 0.06981 0.07115 Eigenvalues --- 0.07309 0.07538 0.10359 0.10940 0.11680 Eigenvalues --- 0.15600 0.15996 0.16002 0.16055 0.16137 Eigenvalues --- 0.16478 0.16750 0.17015 0.17432 0.18137 Eigenvalues --- 0.18417 0.19990 0.25945 0.26066 0.26243 Eigenvalues --- 0.27252 0.27911 0.29410 0.33825 0.34340 Eigenvalues --- 0.34364 0.34394 0.34422 0.34572 0.40413 Eigenvalues --- 0.41187 0.41268 0.41334 0.41543 0.42970 Eigenvalues --- 0.51232 0.51377 0.51410 0.51445 0.51495 Eigenvalues --- 0.516471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.82504 0.29172 -2.06195 0.64399 0.41204 DIIS coeff's: -0.13212 0.02127 Cosine: 0.806 > 0.500 Length: 1.335 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05674701 RMS(Int)= 0.02475291 Iteration 2 RMS(Cart)= 0.02334528 RMS(Int)= 0.00198409 Iteration 3 RMS(Cart)= 0.00195375 RMS(Int)= 0.00016150 Iteration 4 RMS(Cart)= 0.00000892 RMS(Int)= 0.00016142 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88201 -0.00065 -0.00472 0.00046 -0.00424 2.87777 R2 2.91845 -0.00082 0.00011 -0.00221 -0.00219 2.91626 R3 2.68544 0.00067 0.00289 0.00070 0.00359 2.68903 R4 2.08504 0.00014 0.00008 0.00076 0.00085 2.08588 R5 2.88783 -0.00065 -0.00141 -0.00119 -0.00236 2.88547 R6 2.68470 0.00055 0.00097 0.00098 0.00195 2.68664 R7 2.08546 -0.00002 -0.00075 -0.00013 -0.00088 2.08458 R8 2.93205 -0.00060 -0.00185 -0.00622 -0.00831 2.92374 R9 2.67887 0.00142 0.00805 0.00740 0.01545 2.69433 R10 2.08099 -0.00031 -0.00208 -0.00082 -0.00290 2.07809 R11 2.92455 -0.00060 0.00093 -0.00155 -0.00064 2.92392 R12 2.67120 0.00106 0.00844 0.00418 0.01262 2.68382 R13 2.09301 -0.00032 -0.00380 -0.00154 -0.00534 2.08767 R14 2.90206 -0.00059 0.00087 -0.00179 -0.00082 2.90124 R15 2.66943 0.00042 0.00343 0.00071 0.00414 2.67358 R16 2.09285 0.00007 -0.00198 0.00105 -0.00094 2.09191 R17 2.66875 0.00062 0.00433 0.00066 0.00499 2.67374 R18 2.07287 0.00004 -0.00037 0.00012 -0.00024 2.07263 R19 1.83742 -0.00042 0.00110 -0.00137 -0.00028 1.83714 R20 1.83926 -0.00054 0.00033 -0.00110 -0.00077 1.83849 R21 1.83218 -0.00019 0.00090 -0.00145 -0.00055 1.83163 R22 1.83576 -0.00014 0.00088 -0.00080 0.00008 1.83584 R23 1.83332 -0.00006 0.00177 -0.00066 0.00111 1.83443 R24 1.83324 -0.00023 0.00064 -0.00138 -0.00074 1.83250 A1 1.94566 -0.00005 0.00682 0.00163 0.00795 1.95361 A2 1.84425 0.00010 0.00472 0.00218 0.00725 1.85150 A3 1.88594 0.00006 0.00192 -0.00122 0.00070 1.88664 A4 1.98009 -0.00009 -0.00719 0.00214 -0.00500 1.97509 A5 1.88317 -0.00003 -0.00040 -0.00355 -0.00385 1.87931 A6 1.92299 0.00003 -0.00552 -0.00124 -0.00688 1.91611 A7 1.94634 0.00001 -0.00279 -0.00138 -0.00448 1.94186 A8 1.94773 -0.00006 -0.00257 0.00061 -0.00177 1.94596 A9 1.89319 0.00000 -0.00147 0.00264 0.00120 1.89439 A10 1.87322 -0.00009 0.00745 -0.00501 0.00252 1.87573 A11 1.89128 0.00000 -0.00063 0.00247 0.00194 1.89321 A12 1.91120 0.00014 0.00011 0.00071 0.00075 1.91194 A13 1.93825 0.00012 0.01425 0.00363 0.01713 1.95538 A14 1.98055 0.00002 -0.01007 0.00527 -0.00438 1.97617 A15 1.88037 -0.00004 -0.00291 0.00305 0.00011 1.88048 A16 1.96920 -0.00027 -0.01327 -0.00715 -0.02016 1.94904 A17 1.87789 0.00008 0.00629 -0.00089 0.00561 1.88350 A18 1.80780 0.00010 0.00633 -0.00431 0.00189 1.80969 A19 1.98309 0.00002 0.00572 0.00217 0.00709 1.99019 A20 1.94291 -0.00033 -0.01157 -0.00382 -0.01514 1.92777 A21 1.86481 0.00005 0.00751 0.00088 0.00840 1.87321 A22 1.87095 0.00037 0.00580 0.00543 0.01157 1.88253 A23 1.87086 -0.00002 0.00072 -0.00054 0.00031 1.87117 A24 1.93044 -0.00009 -0.00824 -0.00433 -0.01270 1.91774 A25 1.92387 0.00002 -0.00622 0.00190 -0.00437 1.91950 A26 1.92920 0.00007 0.00159 0.00094 0.00255 1.93175 A27 1.88460 -0.00004 0.00867 -0.00302 0.00565 1.89025 A28 1.90746 -0.00024 -0.00008 -0.00210 -0.00212 1.90535 A29 1.89535 0.00010 0.00136 0.00042 0.00178 1.89713 A30 1.92301 0.00010 -0.00533 0.00187 -0.00348 1.91953 A31 1.93459 -0.00009 0.00607 0.00374 0.00946 1.94406 A32 1.94655 -0.00003 -0.00703 -0.00378 -0.01068 1.93587 A33 1.89964 0.00005 0.00153 -0.00035 0.00122 1.90086 A34 1.96484 0.00014 -0.00040 0.00356 0.00337 1.96821 A35 1.89282 -0.00008 -0.00116 -0.00188 -0.00302 1.88980 A36 1.82023 0.00002 0.00086 -0.00174 -0.00094 1.81928 A37 1.85881 -0.00006 -0.00211 0.00297 0.00086 1.85966 A38 1.84473 -0.00038 0.00086 -0.00009 0.00076 1.84549 A39 1.90766 -0.00003 -0.00064 0.00176 0.00112 1.90878 A40 1.88609 0.00006 -0.00354 0.00131 -0.00223 1.88386 A41 1.90672 -0.00022 -0.00913 0.00209 -0.00704 1.89968 A42 1.89010 -0.00041 -0.00339 -0.00268 -0.00608 1.88402 D1 -1.01194 -0.00002 0.00236 0.00209 0.00447 -1.00747 D2 -3.10678 0.00013 -0.00352 0.00900 0.00552 -3.10126 D3 1.06948 -0.00001 -0.00109 0.00599 0.00491 1.07439 D4 3.11266 0.00006 0.00397 -0.00297 0.00096 3.11362 D5 1.01782 0.00021 -0.00190 0.00394 0.00202 1.01984 D6 -1.08911 0.00007 0.00053 0.00094 0.00141 -1.08770 D7 1.05454 -0.00005 0.00699 -0.00207 0.00485 1.05939 D8 -1.04030 0.00010 0.00112 0.00484 0.00591 -1.03440 D9 3.13595 -0.00004 0.00355 0.00184 0.00529 3.14125 D10 0.90813 -0.00007 -0.03213 -0.00395 -0.03639 0.87174 D11 -1.33193 0.00017 -0.01793 -0.00165 -0.01968 -1.35161 D12 2.96054 0.00007 -0.01829 -0.00115 -0.01967 2.94087 D13 2.98761 -0.00005 -0.02609 0.00152 -0.02478 2.96283 D14 0.74754 0.00020 -0.01190 0.00382 -0.00807 0.73948 D15 -1.24317 0.00009 -0.01225 0.00432 -0.00806 -1.25123 D16 -1.16000 -0.00009 -0.03815 -0.00119 -0.03946 -1.19946 D17 2.88312 0.00015 -0.02395 0.00111 -0.02274 2.86037 D18 0.89240 0.00005 -0.02431 0.00160 -0.02274 0.86967 D19 2.88711 -0.00023 -0.06638 -0.06591 -0.13245 2.75466 D20 0.75041 -0.00017 -0.07379 -0.07076 -0.14436 0.60605 D21 -1.36293 -0.00009 -0.06430 -0.06676 -0.13109 -1.49402 D22 1.04254 0.00013 0.01756 -0.00299 0.01446 1.05700 D23 -3.13003 -0.00012 0.01440 -0.00375 0.01060 -3.11942 D24 -1.02537 0.00002 0.01425 -0.00279 0.01144 -1.01393 D25 -3.10243 -0.00000 0.01769 -0.00642 0.01116 -3.09127 D26 -0.99181 -0.00025 0.01453 -0.00718 0.00731 -0.98451 D27 1.11284 -0.00011 0.01437 -0.00622 0.00814 1.12099 D28 -1.04001 0.00012 0.02151 -0.00699 0.01445 -1.02556 D29 1.07061 -0.00013 0.01835 -0.00776 0.01060 1.08120 D30 -3.10792 0.00001 0.01819 -0.00679 0.01143 -3.09649 D31 -0.85640 -0.00047 0.01550 -0.02705 -0.01166 -0.86806 D32 -2.99375 -0.00038 0.01555 -0.02238 -0.00668 -3.00043 D33 1.23997 -0.00042 0.01212 -0.02288 -0.01080 1.22918 D34 -0.86975 0.00008 0.04656 0.00971 0.05633 -0.81341 D35 -2.98403 -0.00017 0.04344 0.00389 0.04748 -2.93655 D36 1.18979 0.00010 0.05554 0.01087 0.06648 1.25627 D37 1.37641 -0.00001 0.03404 0.01405 0.04797 1.42439 D38 -0.73787 -0.00026 0.03093 0.00824 0.03912 -0.69875 D39 -2.84724 0.00001 0.04302 0.01521 0.05813 -2.78911 D40 -2.92366 0.00002 0.03846 0.00452 0.04291 -2.88075 D41 1.24524 -0.00023 0.03535 -0.00129 0.03406 1.27930 D42 -0.86413 0.00004 0.04744 0.00568 0.05306 -0.81107 D43 1.33334 -0.00003 0.11170 0.05985 0.17138 1.50472 D44 -0.89070 0.00002 0.11204 0.05647 0.16875 -0.72195 D45 -2.91607 -0.00001 0.10714 0.06345 0.17052 -2.74555 D46 0.90884 -0.00012 -0.02483 -0.01067 -0.03569 0.87315 D47 3.11297 -0.00003 -0.02604 -0.00599 -0.03218 3.08079 D48 -1.17147 0.00001 -0.02800 -0.01040 -0.03849 -1.20996 D49 3.06293 -0.00026 -0.03162 -0.01016 -0.04184 3.02109 D50 -1.01613 -0.00017 -0.03283 -0.00547 -0.03833 -1.05446 D51 0.98262 -0.00013 -0.03479 -0.00988 -0.04465 0.93798 D52 -1.14720 -0.00018 -0.03783 -0.01267 -0.05050 -1.19770 D53 1.05693 -0.00009 -0.03904 -0.00799 -0.04699 1.00994 D54 3.05568 -0.00005 -0.04100 -0.01239 -0.05331 3.00237 D55 -0.50906 0.00055 0.18549 0.18393 0.36900 -0.14006 D56 -2.68768 0.00048 0.18179 0.17993 0.36204 -2.32564 D57 1.56136 0.00034 0.18201 0.17977 0.36189 1.92326 D58 -0.97537 -0.00002 -0.00844 0.00595 -0.00234 -0.97771 D59 3.11389 -0.00001 -0.00355 0.00531 0.00181 3.11570 D60 1.10904 -0.00006 -0.00367 0.00658 0.00293 1.11197 D61 -3.09894 0.00004 -0.00636 0.00493 -0.00136 -3.10030 D62 0.99032 0.00004 -0.00147 0.00428 0.00278 0.99310 D63 -1.01453 -0.00000 -0.00159 0.00556 0.00391 -1.01063 D64 1.08594 -0.00000 -0.00068 0.00365 0.00304 1.08898 D65 -1.10798 0.00001 0.00421 0.00300 0.00719 -1.10079 D66 -3.11283 -0.00004 0.00409 0.00428 0.00831 -3.10452 D67 0.74363 0.00046 -0.00834 0.01424 0.00590 0.74953 D68 2.86399 0.00037 -0.01513 0.01584 0.00071 2.86469 D69 -1.33794 0.00040 -0.01673 0.01620 -0.00051 -1.33845 D70 -1.15343 -0.00006 -0.03461 -0.03652 -0.07100 -1.22443 D71 1.03400 -0.00011 -0.03237 -0.03175 -0.06422 0.96978 D72 3.08237 -0.00012 -0.03344 -0.03325 -0.06671 3.01566 Item Value Threshold Converged? Maximum Force 0.001424 0.002500 YES RMS Force 0.000286 0.001667 YES Maximum Displacement 0.602266 0.010000 NO RMS Displacement 0.073574 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522848 0.000000 3 C 1.543220 2.540920 0.000000 4 C 2.562584 2.948664 1.547177 0.000000 5 C 2.517318 1.526926 2.989456 2.546283 0.000000 6 C 2.976973 2.508091 2.595652 1.547270 1.535270 7 O 2.434543 1.421711 3.801187 4.270698 2.378294 8 O 3.764614 2.420544 4.300659 3.779308 1.414796 9 O 1.422973 2.354688 2.476695 3.829080 3.726752 10 O 4.290415 3.779993 3.829786 2.441128 2.457726 11 O 2.479878 3.171645 1.425775 2.460861 3.821352 12 O 3.797566 4.195398 2.438530 1.420219 3.764717 13 H 1.103802 2.140491 2.152760 2.848543 2.741862 14 H 2.145750 1.103114 2.778441 3.263264 2.148438 15 H 2.150628 3.461340 1.099680 2.156356 3.906664 16 H 2.872801 3.401313 2.152286 1.104746 2.825204 17 H 2.726036 2.149095 3.306985 2.792669 1.106991 18 H 3.383032 2.754038 2.907401 2.167259 2.148529 19 H 2.502369 1.937483 3.963001 4.742840 3.214086 20 H 3.864438 2.424557 4.706635 4.443925 1.922208 21 H 1.969515 3.185605 2.499140 4.006535 4.441896 22 H 4.400345 4.000138 4.074508 2.678261 2.589721 23 H 2.862828 3.076189 1.967038 2.503548 3.557626 24 H 3.842951 4.468441 2.325955 1.950920 4.348539 6 7 8 9 10 6 C 0.000000 7 O 3.737858 0.000000 8 O 2.405221 2.761179 0.000000 9 O 4.263611 2.769392 4.774750 0.000000 10 O 1.414884 4.833003 2.841315 5.633261 0.000000 11 O 3.242936 4.448832 4.904914 2.828237 4.491295 12 O 2.399797 5.579505 4.799962 4.886392 2.828445 13 H 3.354672 2.669887 4.035345 2.075224 4.464763 14 H 2.715818 2.070635 2.681434 2.603413 4.028122 15 H 3.503876 4.569692 5.278441 2.809263 4.578727 16 H 2.150821 4.526648 4.105501 4.208881 2.652850 17 H 2.161510 2.645900 2.073024 4.005283 2.739539 18 H 1.096787 4.021350 2.623895 4.448020 1.992021 19 H 4.431503 0.972174 3.683565 2.302375 5.635088 20 H 3.218200 2.236184 0.972889 4.672851 3.781179 21 H 4.736437 3.726743 5.586713 0.969259 6.088910 22 H 1.947390 4.906398 3.067253 5.805183 0.971486 23 H 2.853818 4.406818 4.436896 3.336778 4.061283 24 H 3.113435 5.862790 5.446037 4.707459 3.749858 11 12 13 14 15 11 O 0.000000 12 O 2.726022 0.000000 13 H 3.380412 4.178061 0.000000 14 H 2.882178 4.251877 3.049926 0.000000 15 H 1.996036 2.781731 2.383608 3.802149 0.000000 16 H 3.356156 2.074721 2.718181 3.991775 2.364542 17 H 4.426554 4.107495 2.484233 3.056619 3.995550 18 H 3.050267 2.590879 4.031102 2.501308 3.917429 19 H 4.468400 6.014957 2.813908 2.361237 4.622222 20 H 5.314553 5.574281 4.089866 2.742875 5.657538 21 H 2.692789 4.886259 2.501033 3.362035 2.490055 22 H 4.980719 3.251649 4.329935 4.480771 4.685424 23 H 0.970737 2.654962 3.832021 2.547031 2.791947 24 H 2.259935 0.969720 4.323644 4.423584 2.464691 16 17 18 19 20 16 H 0.000000 17 H 2.620940 0.000000 18 H 3.054519 3.059076 0.000000 19 H 5.037648 3.479674 4.633462 0.000000 20 H 4.724470 2.396180 3.420701 3.150246 0.000000 21 H 4.366507 4.677274 4.910983 3.254033 5.569456 22 H 2.477202 2.456016 2.805280 5.739190 3.915221 23 H 3.557129 4.349949 2.368465 4.546813 4.916565 24 H 2.641920 4.735976 3.147139 6.154511 6.145300 21 22 23 24 21 H 0.000000 22 H 6.263381 0.000000 23 H 3.419360 4.702060 0.000000 24 H 4.536836 4.184795 2.385630 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 1.219859 -0.781014 -0.546028 2 6 0 1.255485 0.544633 0.202607 3 6 0 -0.092134 -1.552294 -0.290435 4 6 0 -1.339682 -0.662879 -0.505659 5 6 0 0.073487 1.430666 -0.183824 6 6 0 -1.245658 0.727638 0.166404 7 8 0 2.444193 1.271202 -0.080824 8 8 0 0.134408 2.669695 0.496430 9 8 0 2.379085 -1.496886 -0.135447 10 8 0 -2.382406 1.513401 -0.137368 11 8 0 -0.123008 -2.204841 0.976871 12 8 0 -2.502049 -1.309546 -0.007919 13 1 0 1.277003 -0.565871 -1.627152 14 1 0 1.198374 0.338021 1.284693 15 1 0 -0.139342 -2.381428 -1.011272 16 1 0 -1.440021 -0.494353 -1.592856 17 1 0 0.107125 1.597608 -1.277637 18 1 0 -1.288994 0.600032 1.254880 19 1 0 3.183565 0.652759 0.045583 20 1 0 1.065475 2.948643 0.453821 21 1 0 2.242382 -2.444328 -0.287522 22 1 0 -2.335463 1.756926 -1.076664 23 1 0 -0.441772 -1.577018 1.645122 24 1 0 -2.258264 -2.215688 0.236686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0690904 0.9482256 0.5509065 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.3730495642 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) = -687.128179963 A.U. after 12 cycles Convg = 0.4970D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001916067 RMS 0.000487894 Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 7.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00081 0.00443 0.00458 0.00516 0.01131 Eigenvalues --- 0.01309 0.01321 0.01329 0.01822 0.02122 Eigenvalues --- 0.02141 0.04103 0.04271 0.04352 0.04688 Eigenvalues --- 0.04758 0.04951 0.05306 0.05565 0.05607 Eigenvalues --- 0.05896 0.06253 0.06883 0.07002 0.07155 Eigenvalues --- 0.07420 0.07605 0.10376 0.11036 0.12105 Eigenvalues --- 0.15550 0.15997 0.16031 0.16090 0.16206 Eigenvalues --- 0.16477 0.16696 0.17139 0.17619 0.18247 Eigenvalues --- 0.18485 0.19959 0.25998 0.26124 0.26343 Eigenvalues --- 0.27246 0.28114 0.29112 0.33738 0.34333 Eigenvalues --- 0.34374 0.34391 0.34433 0.34530 0.39643 Eigenvalues --- 0.41138 0.41242 0.41356 0.41740 0.43243 Eigenvalues --- 0.51157 0.51377 0.51426 0.51472 0.51550 Eigenvalues --- 0.516791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.79970 0.20030 Cosine: 0.975 > 0.500 Length: 1.012 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02346121 RMS(Int)= 0.00164141 Iteration 2 RMS(Cart)= 0.00177806 RMS(Int)= 0.00002630 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00002522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87777 0.00007 0.00085 -0.00155 -0.00072 2.87705 R2 2.91626 -0.00143 0.00044 -0.00425 -0.00379 2.91248 R3 2.68903 -0.00015 -0.00072 0.00464 0.00392 2.69295 R4 2.08588 -0.00016 -0.00017 0.00034 0.00017 2.08605 R5 2.88547 -0.00033 0.00047 -0.00097 -0.00056 2.88491 R6 2.68664 0.00010 -0.00039 0.00272 0.00233 2.68898 R7 2.08458 -0.00006 0.00018 -0.00106 -0.00088 2.08370 R8 2.92374 0.00050 0.00166 -0.00672 -0.00500 2.91874 R9 2.69433 0.00110 -0.00310 0.01531 0.01222 2.70654 R10 2.07809 -0.00009 0.00058 -0.00305 -0.00247 2.07562 R11 2.92392 0.00086 0.00013 -0.00250 -0.00235 2.92156 R12 2.68382 -0.00127 -0.00253 0.00980 0.00727 2.69110 R13 2.08767 -0.00048 0.00107 -0.00539 -0.00432 2.08335 R14 2.90124 -0.00086 0.00016 -0.00021 -0.00007 2.90117 R15 2.67358 -0.00069 -0.00083 0.00449 0.00366 2.67724 R16 2.09191 0.00042 0.00019 -0.00084 -0.00065 2.09126 R17 2.67374 -0.00049 -0.00100 0.00440 0.00340 2.67714 R18 2.07263 0.00021 0.00005 -0.00027 -0.00022 2.07240 R19 1.83714 -0.00036 0.00006 -0.00071 -0.00066 1.83649 R20 1.83849 -0.00014 0.00015 -0.00099 -0.00084 1.83766 R21 1.83163 -0.00010 0.00011 -0.00053 -0.00042 1.83121 R22 1.83584 -0.00019 -0.00002 -0.00024 -0.00026 1.83558 R23 1.83443 0.00015 -0.00022 0.00082 0.00060 1.83503 R24 1.83250 0.00109 0.00015 0.00098 0.00113 1.83363 A1 1.95361 -0.00011 -0.00159 0.00379 0.00223 1.95585 A2 1.85150 -0.00016 -0.00145 0.00478 0.00330 1.85480 A3 1.88664 0.00009 -0.00014 0.00052 0.00038 1.88702 A4 1.97509 0.00030 0.00100 -0.00339 -0.00239 1.97270 A5 1.87931 -0.00027 0.00077 -0.00114 -0.00038 1.87894 A6 1.91611 0.00016 0.00138 -0.00454 -0.00315 1.91295 A7 1.94186 0.00027 0.00090 0.00350 0.00437 1.94623 A8 1.94596 0.00009 0.00035 -0.00347 -0.00311 1.94286 A9 1.89439 -0.00015 -0.00024 0.00109 0.00086 1.89525 A10 1.87573 -0.00053 -0.00050 -0.00197 -0.00246 1.87328 A11 1.89321 0.00004 -0.00039 0.00037 -0.00002 1.89319 A12 1.91194 0.00029 -0.00015 0.00053 0.00038 1.91232 A13 1.95538 0.00027 -0.00343 0.00657 0.00317 1.95855 A14 1.97617 -0.00067 0.00088 -0.00943 -0.00864 1.96753 A15 1.88048 0.00006 -0.00002 0.00727 0.00723 1.88771 A16 1.94904 0.00026 0.00404 -0.01392 -0.00994 1.93910 A17 1.88350 -0.00030 -0.00112 0.00590 0.00473 1.88824 A18 1.80969 0.00038 -0.00038 0.00526 0.00494 1.81464 A19 1.99019 -0.00037 -0.00142 -0.00204 -0.00336 1.98682 A20 1.92777 -0.00048 0.00303 -0.00831 -0.00535 1.92242 A21 1.87321 0.00012 -0.00168 0.00839 0.00667 1.87988 A22 1.88253 0.00134 -0.00232 0.02113 0.01879 1.90132 A23 1.87117 0.00025 -0.00006 -0.00019 -0.00022 1.87095 A24 1.91774 -0.00090 0.00254 -0.02019 -0.01762 1.90011 A25 1.91950 0.00007 0.00088 0.00536 0.00620 1.92570 A26 1.93175 -0.00013 -0.00051 -0.00042 -0.00091 1.93084 A27 1.89025 -0.00023 -0.00113 0.00041 -0.00072 1.88953 A28 1.90535 -0.00005 0.00042 -0.00377 -0.00334 1.90201 A29 1.89713 0.00011 -0.00036 0.00005 -0.00030 1.89683 A30 1.91953 0.00024 0.00070 -0.00157 -0.00088 1.91865 A31 1.94406 -0.00008 -0.00190 0.00367 0.00179 1.94585 A32 1.93587 0.00032 0.00214 -0.00524 -0.00309 1.93277 A33 1.90086 -0.00006 -0.00024 0.00160 0.00135 1.90221 A34 1.96821 -0.00017 -0.00067 0.00031 -0.00039 1.96783 A35 1.88980 -0.00008 0.00061 -0.00023 0.00038 1.89018 A36 1.81928 0.00006 0.00019 -0.00019 0.00000 1.81929 A37 1.85966 -0.00009 -0.00017 -0.00010 -0.00027 1.85940 A38 1.84549 -0.00072 -0.00015 0.00005 -0.00010 1.84539 A39 1.90878 -0.00002 -0.00022 -0.00060 -0.00082 1.90796 A40 1.88386 0.00030 0.00045 -0.00210 -0.00166 1.88220 A41 1.89968 0.00049 0.00141 -0.00324 -0.00183 1.89786 A42 1.88402 -0.00192 0.00122 -0.01309 -0.01187 1.87215 D1 -1.00747 0.00001 -0.00090 0.01676 0.01587 -0.99160 D2 -3.10126 0.00044 -0.00111 0.01924 0.01813 -3.08312 D3 1.07439 0.00012 -0.00098 0.02002 0.01903 1.09342 D4 3.11362 -0.00019 -0.00019 0.01539 0.01520 3.12883 D5 1.01984 0.00024 -0.00040 0.01787 0.01747 1.03731 D6 -1.08770 -0.00008 -0.00028 0.01865 0.01837 -1.06933 D7 1.05939 -0.00034 -0.00097 0.01793 0.01697 1.07635 D8 -1.03440 0.00009 -0.00118 0.02041 0.01923 -1.01517 D9 3.14125 -0.00022 -0.00106 0.02119 0.02013 -3.12180 D10 0.87174 0.00007 0.00729 -0.00708 0.00023 0.87198 D11 -1.35161 0.00004 0.00394 0.01436 0.01830 -1.33330 D12 2.94087 -0.00010 0.00394 0.00862 0.01260 2.95347 D13 2.96283 -0.00000 0.00496 -0.00054 0.00444 2.96726 D14 0.73948 -0.00003 0.00162 0.02090 0.02251 0.76198 D15 -1.25123 -0.00017 0.00161 0.01516 0.01680 -1.23443 D16 -1.19946 0.00020 0.00790 -0.00921 -0.00130 -1.20077 D17 2.86037 0.00017 0.00456 0.01222 0.01676 2.87714 D18 0.86967 0.00003 0.00455 0.00649 0.01106 0.88073 D19 2.75466 -0.00033 0.02653 -0.09085 -0.06431 2.69035 D20 0.60605 -0.00027 0.02892 -0.09683 -0.06793 0.53812 D21 -1.49402 -0.00024 0.02626 -0.08991 -0.06365 -1.55767 D22 1.05700 0.00004 -0.00290 -0.01648 -0.01937 1.03762 D23 -3.11942 -0.00007 -0.00212 -0.01795 -0.02007 -3.13949 D24 -1.01393 -0.00000 -0.00229 -0.01987 -0.02216 -1.03609 D25 -3.09127 -0.00004 -0.00224 -0.01991 -0.02215 -3.11342 D26 -0.98451 -0.00015 -0.00146 -0.02138 -0.02285 -1.00735 D27 1.12099 -0.00008 -0.00163 -0.02330 -0.02493 1.09605 D28 -1.02556 0.00004 -0.00289 -0.02016 -0.02306 -1.04862 D29 1.08120 -0.00007 -0.00212 -0.02164 -0.02375 1.05745 D30 -3.09649 -0.00000 -0.00229 -0.02356 -0.02584 -3.12233 D31 -0.86806 -0.00047 0.00234 -0.04480 -0.04247 -0.91053 D32 -3.00043 -0.00050 0.00134 -0.04568 -0.04434 -3.04477 D33 1.22918 -0.00041 0.00216 -0.04530 -0.04313 1.18604 D34 -0.81341 -0.00006 -0.01128 0.00291 -0.00839 -0.82180 D35 -2.93655 -0.00118 -0.00951 -0.01698 -0.02650 -2.96305 D36 1.25627 0.00011 -0.01332 0.00714 -0.00617 1.25010 D37 1.42439 -0.00053 -0.00961 -0.01601 -0.02561 1.39878 D38 -0.69875 -0.00165 -0.00784 -0.03589 -0.04372 -0.74247 D39 -2.78911 -0.00036 -0.01164 -0.01178 -0.02339 -2.81250 D40 -2.88075 -0.00010 -0.00859 -0.01363 -0.02223 -2.90299 D41 1.27930 -0.00123 -0.00682 -0.03351 -0.04034 1.23896 D42 -0.81107 0.00007 -0.01063 -0.00939 -0.02001 -0.83108 D43 1.50472 -0.00121 -0.03433 0.03205 -0.00220 1.50252 D44 -0.72195 -0.00125 -0.03380 0.04270 0.00881 -0.71314 D45 -2.74555 -0.00124 -0.03416 0.03929 0.00514 -2.74040 D46 0.87315 -0.00017 0.00715 -0.00472 0.00245 0.87560 D47 3.08079 -0.00020 0.00644 -0.00553 0.00093 3.08172 D48 -1.20996 0.00001 0.00771 -0.00771 0.00001 -1.20995 D49 3.02109 -0.00004 0.00838 -0.00111 0.00728 3.02837 D50 -1.05446 -0.00007 0.00768 -0.00193 0.00576 -1.04870 D51 0.93798 0.00014 0.00894 -0.00411 0.00484 0.94282 D52 -1.19770 -0.00026 0.01012 -0.01383 -0.00371 -1.20140 D53 1.00994 -0.00029 0.00941 -0.01465 -0.00523 1.00472 D54 3.00237 -0.00008 0.01068 -0.01683 -0.00615 2.99623 D55 -0.14006 0.00077 -0.07391 0.23353 0.15963 0.01957 D56 -2.32564 0.00064 -0.07251 0.22711 0.15450 -2.17115 D57 1.92326 0.00007 -0.07249 0.22631 0.15391 2.07716 D58 -0.97771 0.00007 0.00047 0.00857 0.00904 -0.96867 D59 3.11570 -0.00017 -0.00036 0.01240 0.01205 3.12774 D60 1.11197 -0.00011 -0.00059 0.01261 0.01203 1.12400 D61 -3.10030 0.00022 0.00027 0.00812 0.00839 -3.09191 D62 0.99310 -0.00001 -0.00056 0.01195 0.01140 1.00451 D63 -1.01063 0.00005 -0.00078 0.01216 0.01138 -0.99924 D64 1.08898 -0.00010 -0.00061 0.01221 0.01160 1.10058 D65 -1.10079 -0.00034 -0.00144 0.01605 0.01461 -1.08619 D66 -3.10452 -0.00028 -0.00166 0.01625 0.01459 -3.08993 D67 0.74953 0.00028 -0.00118 0.04073 0.03956 0.78909 D68 2.86469 0.00025 -0.00014 0.04467 0.04451 2.90920 D69 -1.33845 0.00049 0.00010 0.04149 0.04159 -1.29686 D70 -1.22443 -0.00007 0.01422 -0.04596 -0.03175 -1.25617 D71 0.96978 -0.00005 0.01286 -0.04497 -0.03210 0.93768 D72 3.01566 -0.00018 0.01336 -0.04521 -0.03184 2.98381 Item Value Threshold Converged? Maximum Force 0.001916 0.002500 YES RMS Force 0.000488 0.001667 YES Maximum Displacement 0.120780 0.010000 NO RMS Displacement 0.023250 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522469 0.000000 3 C 1.541216 2.540854 0.000000 4 C 2.561453 2.951902 1.544529 0.000000 5 C 2.520514 1.526631 2.986350 2.546776 0.000000 6 C 2.976861 2.513249 2.589551 1.546024 1.535231 7 O 2.432656 1.422945 3.799360 4.267921 2.376887 8 O 3.767954 2.421103 4.294598 3.778814 1.416734 9 O 1.425049 2.358922 2.474747 3.828164 3.732580 10 O 4.290730 3.785066 3.824540 2.438935 2.458848 11 O 2.476403 3.157387 1.432240 2.455555 3.796710 12 O 3.798710 4.213527 2.434881 1.424068 3.779766 13 H 1.103890 2.140512 2.150793 2.848643 2.754444 14 H 2.145710 1.102646 2.788786 3.281889 2.147819 15 H 2.153335 3.464419 1.098373 2.156630 3.913282 16 H 2.873772 3.401209 2.153353 1.102461 2.826596 17 H 2.739815 2.148045 3.315503 2.798918 1.106647 18 H 3.385616 2.766527 2.902197 2.167075 2.148690 19 H 2.516896 1.938136 3.975208 4.751629 3.214875 20 H 3.880415 2.440065 4.714110 4.448324 1.923519 21 H 1.970649 3.177443 2.477100 3.987150 4.436478 22 H 4.398826 3.990669 4.078240 2.689545 2.576233 23 H 2.856982 3.057304 1.971768 2.491771 3.517362 24 H 3.815730 4.425746 2.304381 1.946725 4.309831 6 7 8 9 10 6 C 0.000000 7 O 3.741251 0.000000 8 O 2.403884 2.771285 0.000000 9 O 4.264802 2.780863 4.779977 0.000000 10 O 1.416682 4.834031 2.845044 5.635582 0.000000 11 O 3.216738 4.441925 4.867055 2.826979 4.468633 12 O 2.418095 5.592615 4.816846 4.885543 2.844143 13 H 3.360218 2.658887 4.052234 2.074839 4.470129 14 H 2.733108 2.071618 2.670402 2.599395 4.046480 15 H 3.502481 4.570296 5.282037 2.804270 4.578738 16 H 2.147907 4.515649 4.108793 4.210800 2.646142 17 H 2.160997 2.630976 2.073813 4.022146 2.733330 18 H 1.096669 4.038254 2.616620 4.451479 1.993457 19 H 4.437047 0.971826 3.681158 2.329037 5.639079 20 H 3.221717 2.259840 0.972445 4.698198 3.778060 21 H 4.714297 3.739171 5.575803 0.969037 6.070752 22 H 1.947759 4.882921 3.051783 5.805241 0.971348 23 H 2.813826 4.397088 4.380277 3.340770 4.024312 24 H 3.070653 5.822819 5.389790 4.669774 3.725852 11 12 13 14 15 11 O 0.000000 12 O 2.728770 0.000000 13 H 3.381744 4.174016 0.000000 14 H 2.871549 4.293171 3.049891 0.000000 15 H 2.004329 2.760697 2.391414 3.809137 0.000000 16 H 3.359009 2.063696 2.721335 4.004506 2.378008 17 H 4.419300 4.120558 2.509762 3.055598 4.020016 18 H 3.015994 2.615672 4.038151 2.528577 3.910765 19 H 4.470998 6.035240 2.826100 2.345400 4.640095 20 H 5.300534 5.597484 4.109152 2.752307 5.672116 21 H 2.654466 4.852383 2.523917 3.331449 2.475546 22 H 4.971193 3.281387 4.334271 4.483666 4.702880 23 H 0.971054 2.668320 3.827001 2.538787 2.797144 24 H 2.199920 0.970316 4.320129 4.376542 2.471768 16 17 18 19 20 16 H 0.000000 17 H 2.629668 0.000000 18 H 3.051783 3.058452 0.000000 19 H 5.044961 3.481709 4.644739 0.000000 20 H 4.723744 2.380245 3.431465 3.161060 0.000000 21 H 4.366193 4.698893 4.877861 3.286304 5.583772 22 H 2.487888 2.434828 2.804017 5.726238 3.882000 23 H 3.547796 4.323580 2.320671 4.544102 4.888274 24 H 2.676493 4.728296 3.071714 6.122420 6.101191 21 22 23 24 21 H 0.000000 22 H 6.257267 0.000000 23 H 3.384565 4.674240 0.000000 24 H 4.474957 4.202443 2.306533 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 1.213234 -0.795251 -0.545725 2 6 0 1.266216 0.533743 0.195141 3 6 0 -0.106579 -1.548717 -0.289349 4 6 0 -1.343906 -0.651015 -0.510077 5 6 0 0.086986 1.429217 -0.176535 6 6 0 -1.238782 0.735183 0.166381 7 8 0 2.456284 1.250507 -0.112691 8 8 0 0.156166 2.660620 0.520601 9 8 0 2.363129 -1.528723 -0.132778 10 8 0 -2.369513 1.530980 -0.142071 11 8 0 -0.145963 -2.173449 0.998855 12 8 0 -2.516498 -1.307487 -0.038863 13 1 0 1.275390 -0.587598 -1.628125 14 1 0 1.225261 0.333977 1.278767 15 1 0 -0.163051 -2.389615 -0.993710 16 1 0 -1.443523 -0.477912 -1.594297 17 1 0 0.120020 1.611055 -1.267641 18 1 0 -1.288517 0.606039 1.254282 19 1 0 3.195529 0.639323 0.043571 20 1 0 1.080500 2.953643 0.447149 21 1 0 2.189006 -2.477359 -0.226603 22 1 0 -2.299725 1.799108 -1.073067 23 1 0 -0.462225 -1.526144 1.649948 24 1 0 -2.240527 -2.163065 0.326292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0700342 0.9462592 0.5518744 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.3032006486 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) = -687.128767594 A.U. after 12 cycles Convg = 0.4079D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003224303 RMS 0.000597790 Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+00 RLast= 3.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00233 0.00455 0.00528 0.00850 Eigenvalues --- 0.01309 0.01320 0.01327 0.01714 0.01993 Eigenvalues --- 0.02235 0.04121 0.04190 0.04462 0.04684 Eigenvalues --- 0.04732 0.05081 0.05304 0.05540 0.05758 Eigenvalues --- 0.05925 0.06309 0.06911 0.07025 0.07206 Eigenvalues --- 0.07463 0.07681 0.10414 0.11107 0.11752 Eigenvalues --- 0.15794 0.15996 0.16029 0.16078 0.16229 Eigenvalues --- 0.16477 0.16748 0.17293 0.18039 0.18240 Eigenvalues --- 0.18643 0.20764 0.26003 0.26064 0.26288 Eigenvalues --- 0.27255 0.27572 0.29165 0.34094 0.34336 Eigenvalues --- 0.34366 0.34390 0.34480 0.34580 0.41057 Eigenvalues --- 0.41138 0.41250 0.41335 0.42745 0.47958 Eigenvalues --- 0.51311 0.51357 0.51381 0.51434 0.51490 Eigenvalues --- 0.526271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.601 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.89102 -1.89102 Cosine: 0.979 > 0.970 Length: 1.174 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.06344484 RMS(Int)= 0.03389876 Iteration 2 RMS(Cart)= 0.02871316 RMS(Int)= 0.00512407 Iteration 3 RMS(Cart)= 0.00495772 RMS(Int)= 0.00021441 Iteration 4 RMS(Cart)= 0.00009169 RMS(Int)= 0.00019032 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87705 0.00055 -0.00067 0.00067 -0.00007 2.87698 R2 2.91248 -0.00138 -0.00357 -0.01051 -0.01398 2.89850 R3 2.69295 -0.00109 0.00370 0.00544 0.00913 2.70209 R4 2.08605 -0.00032 0.00016 -0.00026 -0.00011 2.08594 R5 2.88491 -0.00024 -0.00053 -0.00134 -0.00202 2.88290 R6 2.68898 -0.00033 0.00220 0.00335 0.00555 2.69453 R7 2.08370 0.00000 -0.00083 -0.00128 -0.00211 2.08159 R8 2.91874 0.00068 -0.00472 -0.00819 -0.01275 2.90599 R9 2.70654 -0.00073 0.01151 0.01933 0.03084 2.73738 R10 2.07562 0.00016 -0.00233 -0.00445 -0.00678 2.06885 R11 2.92156 0.00135 -0.00222 -0.00271 -0.00487 2.91669 R12 2.69110 -0.00322 0.00686 0.00640 0.01326 2.70436 R13 2.08335 0.00015 -0.00407 -0.00649 -0.01056 2.07279 R14 2.90117 -0.00096 -0.00007 -0.00132 -0.00150 2.89967 R15 2.67724 -0.00169 0.00345 0.00382 0.00727 2.68451 R16 2.09126 0.00053 -0.00061 -0.00030 -0.00091 2.09035 R17 2.67714 -0.00144 0.00320 0.00322 0.00642 2.68356 R18 2.07240 0.00050 -0.00021 0.00098 0.00077 2.07318 R19 1.83649 -0.00011 -0.00062 -0.00120 -0.00181 1.83467 R20 1.83766 0.00023 -0.00079 -0.00124 -0.00203 1.83562 R21 1.83121 -0.00002 -0.00039 -0.00076 -0.00115 1.83006 R22 1.83558 -0.00010 -0.00025 -0.00063 -0.00087 1.83471 R23 1.83503 -0.00006 0.00056 0.00047 0.00104 1.83607 R24 1.83363 0.00115 0.00106 0.00352 0.00459 1.83822 A1 1.95585 -0.00020 0.00210 -0.00357 -0.00182 1.95402 A2 1.85480 -0.00040 0.00311 0.00433 0.00761 1.86241 A3 1.88702 0.00010 0.00036 0.00270 0.00313 1.89016 A4 1.97270 0.00057 -0.00225 -0.00062 -0.00274 1.96996 A5 1.87894 -0.00022 -0.00035 0.00150 0.00119 1.88012 A6 1.91295 0.00015 -0.00297 -0.00433 -0.00738 1.90557 A7 1.94623 0.00023 0.00412 0.00955 0.01302 1.95924 A8 1.94286 0.00026 -0.00293 -0.00468 -0.00732 1.93554 A9 1.89525 -0.00018 0.00081 0.00086 0.00174 1.89699 A10 1.87328 -0.00070 -0.00232 -0.00662 -0.00865 1.86462 A11 1.89319 0.00016 -0.00002 -0.00008 -0.00003 1.89317 A12 1.91232 0.00024 0.00036 0.00097 0.00121 1.91353 A13 1.95855 0.00001 0.00298 -0.00002 0.00222 1.96076 A14 1.96753 -0.00051 -0.00814 -0.01518 -0.02344 1.94409 A15 1.88771 0.00021 0.00681 0.01780 0.02460 1.91230 A16 1.93910 0.00080 -0.00937 -0.00734 -0.01696 1.92214 A17 1.88824 -0.00042 0.00446 0.00500 0.00934 1.89758 A18 1.81464 -0.00013 0.00466 0.00172 0.00666 1.82129 A19 1.98682 -0.00015 -0.00317 -0.01142 -0.01496 1.97186 A20 1.92242 -0.00005 -0.00504 -0.00475 -0.00991 1.91250 A21 1.87988 -0.00021 0.00629 0.00920 0.01523 1.89512 A22 1.90132 0.00049 0.01771 0.03808 0.05606 1.95738 A23 1.87095 0.00046 -0.00021 0.00103 0.00134 1.87229 A24 1.90011 -0.00056 -0.01661 -0.03433 -0.05097 1.84915 A25 1.92570 0.00028 0.00584 0.01353 0.01874 1.94444 A26 1.93084 -0.00026 -0.00086 -0.00346 -0.00403 1.92682 A27 1.88953 -0.00039 -0.00068 -0.00481 -0.00542 1.88411 A28 1.90201 -0.00004 -0.00314 -0.00527 -0.00815 1.89386 A29 1.89683 0.00009 -0.00028 -0.00099 -0.00118 1.89565 A30 1.91865 0.00032 -0.00083 0.00111 0.00013 1.91878 A31 1.94585 -0.00038 0.00169 -0.00444 -0.00321 1.94264 A32 1.93277 0.00075 -0.00292 0.00039 -0.00232 1.93045 A33 1.90221 0.00003 0.00127 0.00611 0.00745 1.90966 A34 1.96783 -0.00034 -0.00036 -0.00251 -0.00271 1.96511 A35 1.89018 0.00005 0.00036 0.00150 0.00194 1.89212 A36 1.81929 -0.00010 0.00000 -0.00031 -0.00038 1.81890 A37 1.85940 -0.00004 -0.00025 -0.00136 -0.00161 1.85778 A38 1.84539 -0.00088 -0.00009 -0.00351 -0.00360 1.84179 A39 1.90796 -0.00010 -0.00077 -0.00280 -0.00358 1.90439 A40 1.88220 0.00044 -0.00156 -0.00151 -0.00307 1.87913 A41 1.89786 0.00057 -0.00172 -0.00140 -0.00313 1.89473 A42 1.87215 -0.00118 -0.01119 -0.02319 -0.03438 1.83776 D1 -0.99160 -0.00015 0.01495 0.02484 0.03993 -0.95167 D2 -3.08312 0.00041 0.01709 0.02996 0.04716 -3.03596 D3 1.09342 0.00007 0.01794 0.03112 0.04908 1.14250 D4 3.12883 -0.00046 0.01433 0.02488 0.03927 -3.11508 D5 1.03731 0.00010 0.01646 0.03000 0.04650 1.08381 D6 -1.06933 -0.00024 0.01731 0.03115 0.04842 -1.02091 D7 1.07635 -0.00047 0.01599 0.02630 0.04231 1.11867 D8 -1.01517 0.00008 0.01813 0.03143 0.04954 -0.96563 D9 -3.12180 -0.00026 0.01897 0.03258 0.05146 -3.07034 D10 0.87198 0.00036 0.00022 0.02231 0.02238 0.89436 D11 -1.33330 -0.00032 0.01725 0.04466 0.06176 -1.27154 D12 2.95347 -0.00001 0.01187 0.04009 0.05201 3.00548 D13 2.96726 0.00010 0.00418 0.02491 0.02900 2.99626 D14 0.76198 -0.00058 0.02121 0.04726 0.06838 0.83036 D15 -1.23443 -0.00027 0.01584 0.04269 0.05863 -1.17580 D16 -1.20077 0.00050 -0.00123 0.02012 0.01885 -1.18192 D17 2.87714 -0.00019 0.01580 0.04247 0.05823 2.93537 D18 0.88073 0.00012 0.01043 0.03790 0.04847 0.92920 D19 2.69035 -0.00045 -0.06061 -0.12550 -0.18623 2.50412 D20 0.53812 -0.00028 -0.06402 -0.12367 -0.18754 0.35058 D21 -1.55767 -0.00048 -0.05999 -0.12215 -0.18216 -1.73984 D22 1.03762 0.00009 -0.01826 -0.03854 -0.05699 0.98063 D23 -3.13949 0.00006 -0.01892 -0.03852 -0.05754 3.08615 D24 -1.03609 0.00005 -0.02088 -0.04228 -0.06317 -1.09926 D25 -3.11342 0.00008 -0.02087 -0.04283 -0.06384 3.10592 D26 -1.00735 0.00005 -0.02153 -0.04281 -0.06439 -1.07174 D27 1.09605 0.00005 -0.02350 -0.04657 -0.07003 1.02603 D28 -1.04862 0.00007 -0.02173 -0.04536 -0.06714 -1.11576 D29 1.05745 0.00004 -0.02239 -0.04533 -0.06769 0.98976 D30 -3.12233 0.00003 -0.02435 -0.04910 -0.07333 3.08753 D31 -0.91053 -0.00035 -0.04003 -0.09380 -0.13403 -1.04456 D32 -3.04477 -0.00033 -0.04179 -0.09838 -0.13997 3.09845 D33 1.18604 -0.00025 -0.04065 -0.09507 -0.13572 1.05032 D34 -0.82180 -0.00045 -0.00791 -0.04816 -0.05610 -0.87790 D35 -2.96305 -0.00095 -0.02497 -0.08617 -0.11111 -3.07416 D36 1.25010 -0.00012 -0.00581 -0.04756 -0.05331 1.19679 D37 1.39878 -0.00048 -0.02414 -0.07446 -0.09864 1.30014 D38 -0.74247 -0.00098 -0.04120 -0.11247 -0.15365 -0.89612 D39 -2.81250 -0.00015 -0.02204 -0.07386 -0.09585 -2.90835 D40 -2.90299 -0.00045 -0.02096 -0.07344 -0.09447 -2.99746 D41 1.23896 -0.00095 -0.03802 -0.11145 -0.14949 1.08947 D42 -0.83108 -0.00012 -0.01886 -0.07284 -0.09169 -0.92276 D43 1.50252 -0.00157 -0.00207 -0.13074 -0.13263 1.36989 D44 -0.71314 -0.00184 0.00830 -0.11262 -0.10453 -0.81767 D45 -2.74040 -0.00165 0.00485 -0.11599 -0.11112 -2.85153 D46 0.87560 -0.00007 0.00231 0.02421 0.02633 0.90193 D47 3.08172 -0.00023 0.00088 0.01782 0.01858 3.10030 D48 -1.20995 0.00008 0.00001 0.02115 0.02108 -1.18887 D49 3.02837 0.00013 0.00686 0.03876 0.04551 3.07388 D50 -1.04870 -0.00003 0.00543 0.03238 0.03776 -1.01094 D51 0.94282 0.00028 0.00456 0.03570 0.04027 0.98308 D52 -1.20140 -0.00002 -0.00349 0.01889 0.01545 -1.18596 D53 1.00472 -0.00018 -0.00493 0.01251 0.00770 1.01241 D54 2.99623 0.00013 -0.00579 0.01583 0.01020 3.00643 D55 0.01957 0.00097 0.15045 0.27882 0.42891 0.44848 D56 -2.17115 0.00086 0.14561 0.27003 0.41512 -1.75603 D57 2.07716 0.00035 0.14505 0.26676 0.41269 2.48985 D58 -0.96867 0.00020 0.00852 0.01496 0.02366 -0.94501 D59 3.12774 -0.00024 0.01135 0.01992 0.03137 -3.12407 D60 1.12400 0.00004 0.01134 0.02077 0.03216 1.15615 D61 -3.09191 0.00036 0.00791 0.01411 0.02215 -3.06976 D62 1.00451 -0.00007 0.01075 0.01906 0.02986 1.03436 D63 -0.99924 0.00020 0.01073 0.01992 0.03064 -0.96860 D64 1.10058 -0.00005 0.01093 0.01644 0.02742 1.12800 D65 -1.08619 -0.00049 0.01377 0.02140 0.03512 -1.05106 D66 -3.08993 -0.00022 0.01375 0.02226 0.03591 -3.05402 D67 0.78909 -0.00009 0.03728 0.07998 0.11749 0.90658 D68 2.90920 0.00007 0.04195 0.09116 0.13288 3.04209 D69 -1.29686 0.00035 0.03920 0.08742 0.12663 -1.17023 D70 -1.25617 0.00012 -0.02992 -0.04434 -0.07413 -1.33030 D71 0.93768 -0.00006 -0.03026 -0.05186 -0.08226 0.85542 D72 2.98381 -0.00022 -0.03001 -0.05152 -0.08153 2.90229 Item Value Threshold Converged? Maximum Force 0.003224 0.002500 NO RMS Force 0.000598 0.001667 YES Maximum Displacement 0.310116 0.010000 NO RMS Displacement 0.069320 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522433 0.000000 3 C 1.533820 2.533120 0.000000 4 C 2.551611 2.953961 1.537781 0.000000 5 C 2.530712 1.525564 2.972371 2.541199 0.000000 6 C 2.978839 2.527987 2.569084 1.543446 1.534438 7 O 2.428917 1.425884 3.788239 4.248436 2.370756 8 O 3.775015 2.419945 4.267491 3.772238 1.420584 9 O 1.429883 2.369406 2.470206 3.823353 3.747232 10 O 4.293358 3.796442 3.810544 2.437557 2.458740 11 O 2.464037 3.100663 1.448559 2.448747 3.708354 12 O 3.796031 4.262525 2.426450 1.431083 3.814958 13 H 1.103833 2.142773 2.145195 2.831752 2.790296 14 H 2.146140 1.101528 2.806548 3.332315 2.146042 15 H 2.162387 3.470395 1.094787 2.155031 3.932282 16 H 2.849343 3.374862 2.154744 1.096873 2.811621 17 H 2.777494 2.142707 3.337344 2.805170 1.106164 18 H 3.393430 2.802189 2.876705 2.170608 2.149742 19 H 2.567879 1.938927 4.012020 4.771713 3.210361 20 H 3.925199 2.482956 4.725049 4.449570 1.923640 21 H 1.972117 3.143375 2.428090 3.939789 4.409932 22 H 4.400325 3.965178 4.093235 2.721131 2.540273 23 H 2.780726 2.911626 1.984517 2.518855 3.349319 24 H 3.805916 4.356989 2.320089 1.930985 4.198502 6 7 8 9 10 6 C 0.000000 7 O 3.747440 0.000000 8 O 2.399293 2.796215 0.000000 9 O 4.270569 2.811881 4.787948 0.000000 10 O 1.420081 4.828673 2.852068 5.643187 0.000000 11 O 3.130357 4.407712 4.732241 2.830258 4.395352 12 O 2.468963 5.618946 4.863789 4.887852 2.885006 13 H 3.373315 2.633897 4.098214 2.073686 4.482770 14 H 2.783497 2.074170 2.636799 2.588209 4.095975 15 H 3.495597 4.574993 5.285962 2.790485 4.582543 16 H 2.142614 4.449580 4.103740 4.191892 2.645864 17 H 2.159070 2.584069 2.076866 4.064713 2.715231 18 H 1.097078 4.083756 2.597580 4.462725 1.996341 19 H 4.449905 0.970867 3.657810 2.414634 5.641812 20 H 3.225281 2.325665 0.971369 4.766317 3.756212 21 H 4.651868 3.761611 5.522523 0.968427 6.020357 22 H 1.948349 4.814060 3.010024 5.809640 0.970886 23 H 2.708754 4.265202 4.149965 3.275810 3.950604 24 H 2.927323 5.759986 5.221300 4.669291 3.589880 11 12 13 14 15 11 O 0.000000 12 O 2.776040 0.000000 13 H 3.384085 4.136134 0.000000 14 H 2.820100 4.420536 3.050540 0.000000 15 H 2.020668 2.685079 2.423498 3.817305 0.000000 16 H 3.372617 2.028237 2.687732 4.022532 2.422102 17 H 4.383375 4.138059 2.579982 3.050078 4.096387 18 H 2.896900 2.701443 4.054748 2.607712 3.876715 19 H 4.470700 6.093670 2.877455 2.295894 4.702099 20 H 5.234671 5.653758 4.165761 2.779296 5.709924 21 H 2.565919 4.778825 2.587634 3.233797 2.448405 22 H 4.934890 3.346072 4.350156 4.490827 4.763582 23 H 0.971604 2.854864 3.767373 2.400516 2.821902 24 H 2.176375 0.972743 4.340860 4.319490 2.539496 16 17 18 19 20 16 H 0.000000 17 H 2.627046 0.000000 18 H 3.050470 3.057318 0.000000 19 H 5.037009 3.479085 4.673512 0.000000 20 H 4.696189 2.330853 3.458437 3.178704 0.000000 21 H 4.354735 4.746778 4.780540 3.371007 5.605246 22 H 2.531454 2.380688 2.799134 5.685569 3.779584 23 H 3.568297 4.205555 2.186651 4.424316 4.719923 24 H 2.742736 4.682009 2.858733 6.104521 5.979943 21 22 23 24 21 H 0.000000 22 H 6.243582 0.000000 23 H 3.234867 4.615507 0.000000 24 H 4.423191 4.163863 2.329030 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 1.205198 -0.821065 -0.545539 2 6 0 1.284059 0.521917 0.167189 3 6 0 -0.117969 -1.543522 -0.262894 4 6 0 -1.340325 -0.646700 -0.520437 5 6 0 0.094081 1.419421 -0.158056 6 6 0 -1.235473 0.728426 0.172569 7 8 0 2.456842 1.234826 -0.219447 8 8 0 0.169708 2.629562 0.582143 9 8 0 2.348590 -1.573614 -0.132152 10 8 0 -2.361942 1.533852 -0.142053 11 8 0 -0.157451 -2.064144 1.088297 12 8 0 -2.533910 -1.346000 -0.153923 13 1 0 1.263752 -0.640304 -1.632896 14 1 0 1.300348 0.344230 1.254169 15 1 0 -0.193710 -2.431819 -0.898308 16 1 0 -1.417898 -0.462816 -1.599000 17 1 0 0.118276 1.638176 -1.242105 18 1 0 -1.295330 0.594399 1.259783 19 1 0 3.211715 0.675915 0.026248 20 1 0 1.058917 2.982338 0.413582 21 1 0 2.100777 -2.505928 -0.047119 22 1 0 -2.243455 1.865648 -1.046759 23 1 0 -0.359229 -1.333086 1.695630 24 1 0 -2.256277 -1.993457 0.516858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0760127 0.9387871 0.5565901 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.4935218435 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) = -687.130588090 A.U. after 13 cycles Convg = 0.4041D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008273833 RMS 0.001267436 Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.39D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00052 0.00252 0.00454 0.00545 0.00765 Eigenvalues --- 0.01318 0.01325 0.01337 0.01669 0.02010 Eigenvalues --- 0.02186 0.04134 0.04156 0.04329 0.04675 Eigenvalues --- 0.04720 0.05123 0.05299 0.05563 0.05801 Eigenvalues --- 0.06001 0.06476 0.06990 0.07080 0.07257 Eigenvalues --- 0.07485 0.07800 0.10544 0.11202 0.11715 Eigenvalues --- 0.15796 0.15991 0.16028 0.16110 0.16268 Eigenvalues --- 0.16590 0.16870 0.17193 0.18078 0.18347 Eigenvalues --- 0.18752 0.21377 0.25958 0.26070 0.26288 Eigenvalues --- 0.27261 0.27541 0.29294 0.34125 0.34345 Eigenvalues --- 0.34377 0.34390 0.34489 0.34632 0.41023 Eigenvalues --- 0.41145 0.41277 0.41335 0.42862 0.49767 Eigenvalues --- 0.51312 0.51357 0.51387 0.51436 0.51492 Eigenvalues --- 0.553131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.942 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.30312 -0.30312 Cosine: 0.942 > 0.500 Length: 1.103 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.05141953 RMS(Int)= 0.02809884 Iteration 2 RMS(Cart)= 0.02769709 RMS(Int)= 0.00263939 Iteration 3 RMS(Cart)= 0.00250736 RMS(Int)= 0.00012558 Iteration 4 RMS(Cart)= 0.00001104 RMS(Int)= 0.00012542 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012542 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87698 0.00218 -0.00002 0.00359 0.00352 2.88050 R2 2.89850 0.00011 -0.00424 -0.00608 -0.01026 2.88824 R3 2.70209 -0.00308 0.00277 0.00151 0.00428 2.70636 R4 2.08594 -0.00081 -0.00003 -0.00134 -0.00137 2.08457 R5 2.88290 0.00100 -0.00061 0.00100 0.00030 2.88320 R6 2.69453 -0.00113 0.00168 0.00137 0.00305 2.69758 R7 2.08159 0.00020 -0.00064 -0.00032 -0.00096 2.08063 R8 2.90599 0.00130 -0.00387 -0.00119 -0.00497 2.90101 R9 2.73738 -0.00579 0.00935 0.00980 0.01914 2.75652 R10 2.06885 0.00080 -0.00205 -0.00268 -0.00474 2.06411 R11 2.91669 0.00229 -0.00148 0.00306 0.00163 2.91832 R12 2.70436 -0.00827 0.00402 -0.00534 -0.00132 2.70303 R13 2.07279 0.00194 -0.00320 -0.00304 -0.00624 2.06655 R14 2.89967 -0.00025 -0.00045 -0.00152 -0.00203 2.89764 R15 2.68451 -0.00315 0.00220 0.00063 0.00283 2.68735 R16 2.09035 0.00052 -0.00028 0.00059 0.00032 2.09066 R17 2.68356 -0.00316 0.00195 -0.00001 0.00194 2.68550 R18 2.07318 0.00091 0.00023 0.00143 0.00166 2.07484 R19 1.83467 0.00060 -0.00055 -0.00071 -0.00126 1.83341 R20 1.83562 0.00107 -0.00062 -0.00049 -0.00110 1.83452 R21 1.83006 0.00040 -0.00035 0.00001 -0.00034 1.82973 R22 1.83471 0.00012 -0.00026 -0.00059 -0.00086 1.83385 R23 1.83607 -0.00080 0.00031 -0.00038 -0.00007 1.83600 R24 1.83822 0.00084 0.00139 0.00380 0.00519 1.84341 A1 1.95402 -0.00033 -0.00055 -0.00202 -0.00284 1.95119 A2 1.86241 -0.00054 0.00231 0.00456 0.00698 1.86939 A3 1.89016 -0.00012 0.00095 0.00029 0.00130 1.89146 A4 1.96996 0.00088 -0.00083 0.00102 0.00027 1.97023 A5 1.88012 0.00007 0.00036 -0.00041 0.00000 1.88013 A6 1.90557 0.00002 -0.00224 -0.00356 -0.00586 1.89972 A7 1.95924 0.00016 0.00395 0.00687 0.01045 1.96969 A8 1.93554 0.00060 -0.00222 -0.00122 -0.00324 1.93229 A9 1.89699 -0.00018 0.00053 -0.00029 0.00025 1.89724 A10 1.86462 -0.00077 -0.00262 -0.00426 -0.00674 1.85788 A11 1.89317 0.00025 -0.00001 -0.00058 -0.00054 1.89263 A12 1.91353 -0.00007 0.00037 -0.00064 -0.00035 1.91318 A13 1.96076 -0.00090 0.00067 0.00598 0.00631 1.96707 A14 1.94409 0.00089 -0.00710 -0.00421 -0.01132 1.93278 A15 1.91230 0.00045 0.00746 0.00997 0.01740 1.92970 A16 1.92214 0.00134 -0.00514 -0.00364 -0.00886 1.91328 A17 1.89758 -0.00027 0.00283 -0.00193 0.00072 1.89830 A18 1.82129 -0.00159 0.00202 -0.00692 -0.00478 1.81651 A19 1.97186 0.00104 -0.00454 -0.00083 -0.00551 1.96635 A20 1.91250 0.00042 -0.00300 -0.01269 -0.01587 1.89663 A21 1.89512 -0.00079 0.00462 0.00778 0.01214 1.90726 A22 1.95738 -0.00202 0.01699 0.02376 0.04095 1.99834 A23 1.87229 0.00032 0.00041 0.00084 0.00158 1.87387 A24 1.84915 0.00105 -0.01545 -0.02013 -0.03560 1.81355 A25 1.94444 0.00074 0.00568 0.00648 0.01183 1.95626 A26 1.92682 -0.00036 -0.00122 -0.00106 -0.00215 1.92466 A27 1.88411 -0.00067 -0.00164 -0.00494 -0.00653 1.87759 A28 1.89386 0.00001 -0.00247 -0.00121 -0.00352 1.89033 A29 1.89565 -0.00007 -0.00036 -0.00148 -0.00179 1.89386 A30 1.91878 0.00036 0.00004 0.00224 0.00220 1.92098 A31 1.94264 -0.00122 -0.00097 -0.00539 -0.00664 1.93600 A32 1.93045 0.00178 -0.00070 0.00601 0.00541 1.93586 A33 1.90966 0.00022 0.00226 0.00416 0.00646 1.91611 A34 1.96511 -0.00052 -0.00082 -0.00012 -0.00083 1.96428 A35 1.89212 0.00031 0.00059 -0.00302 -0.00235 1.88977 A36 1.81890 -0.00053 -0.00012 -0.00135 -0.00154 1.81737 A37 1.85778 0.00040 -0.00049 0.00086 0.00038 1.85816 A38 1.84179 -0.00029 -0.00109 -0.00102 -0.00211 1.83968 A39 1.90439 -0.00063 -0.00108 -0.00478 -0.00586 1.89853 A40 1.87913 0.00083 -0.00093 0.00239 0.00146 1.88059 A41 1.89473 0.00023 -0.00095 -0.00266 -0.00361 1.89112 A42 1.83776 0.00163 -0.01042 -0.01510 -0.02552 1.81224 D1 -0.95167 -0.00029 0.01210 0.01882 0.03097 -0.92070 D2 -3.03596 0.00016 0.01429 0.02047 0.03480 -3.00116 D3 1.14250 0.00000 0.01488 0.02220 0.03707 1.17958 D4 -3.11508 -0.00081 0.01190 0.01568 0.02762 -3.08746 D5 1.08381 -0.00035 0.01410 0.01734 0.03145 1.11526 D6 -1.02091 -0.00051 0.01468 0.01907 0.03373 -0.98718 D7 1.11867 -0.00048 0.01283 0.01729 0.03011 1.14878 D8 -0.96563 -0.00003 0.01502 0.01895 0.03395 -0.93168 D9 -3.07034 -0.00019 0.01560 0.02068 0.03622 -3.03412 D10 0.89436 0.00055 0.00678 -0.00646 0.00021 0.89457 D11 -1.27154 -0.00122 0.01872 -0.00295 0.01571 -1.25584 D12 3.00548 -0.00008 0.01576 0.00195 0.01778 3.02326 D13 2.99626 0.00023 0.00879 -0.00128 0.00742 3.00368 D14 0.83036 -0.00154 0.02073 0.00224 0.02292 0.85327 D15 -1.17580 -0.00040 0.01777 0.00713 0.02499 -1.15082 D16 -1.18192 0.00085 0.00571 -0.00537 0.00028 -1.18164 D17 2.93537 -0.00092 0.01765 -0.00186 0.01577 2.95114 D18 0.92920 0.00023 0.01469 0.00303 0.01785 0.94705 D19 2.50412 -0.00087 -0.05645 -0.15920 -0.21573 2.28839 D20 0.35058 -0.00063 -0.05685 -0.16051 -0.21726 0.13332 D21 -1.73984 -0.00130 -0.05522 -0.15821 -0.21344 -1.95328 D22 0.98063 0.00008 -0.01727 -0.01271 -0.03013 0.95050 D23 3.08615 0.00034 -0.01744 -0.01065 -0.02817 3.05799 D24 -1.09926 0.00015 -0.01915 -0.01160 -0.03077 -1.13003 D25 3.10592 0.00041 -0.01935 -0.01288 -0.03235 3.07357 D26 -1.07174 0.00067 -0.01952 -0.01082 -0.03038 -1.10213 D27 1.02603 0.00048 -0.02123 -0.01177 -0.03298 0.99305 D28 -1.11576 0.00004 -0.02035 -0.01624 -0.03665 -1.15242 D29 0.98976 0.00030 -0.02052 -0.01418 -0.03469 0.95507 D30 3.08753 0.00011 -0.02223 -0.01513 -0.03729 3.05024 D31 -1.04456 0.00030 -0.04063 -0.05706 -0.09779 -1.14235 D32 3.09845 0.00024 -0.04243 -0.06201 -0.10431 2.99413 D33 1.05032 0.00040 -0.04114 -0.05861 -0.09975 0.95057 D34 -0.87790 -0.00123 -0.01700 -0.00853 -0.02555 -0.90345 D35 -3.07416 0.00033 -0.03368 -0.02930 -0.06294 -3.13710 D36 1.19679 -0.00072 -0.01616 -0.00278 -0.01886 1.17794 D37 1.30014 0.00029 -0.02990 -0.01240 -0.04236 1.25778 D38 -0.89612 0.00185 -0.04657 -0.03318 -0.07976 -0.97587 D39 -2.90835 0.00081 -0.02905 -0.00666 -0.03567 -2.94402 D40 -2.99746 -0.00103 -0.02864 -0.02364 -0.05231 -3.04977 D41 1.08947 0.00052 -0.04531 -0.04442 -0.08971 0.99976 D42 -0.92276 -0.00052 -0.02779 -0.01789 -0.04562 -0.96839 D43 1.36989 -0.00197 -0.04020 -0.14703 -0.18717 1.18272 D44 -0.81767 -0.00245 -0.03169 -0.14902 -0.18079 -0.99846 D45 -2.85153 -0.00191 -0.03368 -0.14135 -0.17500 -3.02653 D46 0.90193 0.00026 0.00798 0.00415 0.01199 0.91392 D47 3.10030 0.00002 0.00563 0.00450 0.01000 3.11030 D48 -1.18887 0.00050 0.00639 0.00860 0.01492 -1.17395 D49 3.07388 0.00004 0.01380 0.00535 0.01912 3.09300 D50 -1.01094 -0.00020 0.01145 0.00570 0.01713 -0.99381 D51 0.98308 0.00027 0.01221 0.00979 0.02205 1.00513 D52 -1.18596 0.00041 0.00468 -0.00556 -0.00081 -1.18677 D53 1.01241 0.00017 0.00233 -0.00521 -0.00280 1.00961 D54 3.00643 0.00064 0.00309 -0.00112 0.00212 3.00855 D55 0.44848 0.00107 0.13001 0.25963 0.38925 0.83773 D56 -1.75603 0.00088 0.12583 0.25285 0.37833 -1.37770 D57 2.48985 0.00092 0.12509 0.25144 0.37727 2.86712 D58 -0.94501 0.00069 0.00717 0.00466 0.01191 -0.93310 D59 -3.12407 -0.00033 0.00951 0.00097 0.01053 -3.11354 D60 1.15615 0.00042 0.00975 0.00453 0.01430 1.17046 D61 -3.06976 0.00067 0.00671 0.00267 0.00942 -3.06034 D62 1.03436 -0.00036 0.00905 -0.00102 0.00805 1.04241 D63 -0.96860 0.00039 0.00929 0.00254 0.01182 -0.95678 D64 1.12800 0.00027 0.00831 0.00152 0.00983 1.13783 D65 -1.05106 -0.00076 0.01065 -0.00216 0.00846 -1.04260 D66 -3.05402 -0.00000 0.01089 0.00140 0.01223 -3.04179 D67 0.90658 -0.00108 0.03561 0.04118 0.07691 0.98350 D68 3.04209 -0.00038 0.04028 0.04776 0.08792 3.13000 D69 -1.17023 -0.00026 0.03838 0.04654 0.08492 -1.08531 D70 -1.33030 0.00058 -0.02247 -0.03653 -0.05891 -1.38921 D71 0.85542 -0.00004 -0.02493 -0.03908 -0.06411 0.79131 D72 2.90229 -0.00025 -0.02471 -0.04355 -0.06825 2.83404 Item Value Threshold Converged? Maximum Force 0.008274 0.002500 NO RMS Force 0.001267 0.001667 YES Maximum Displacement 0.317886 0.010000 NO RMS Displacement 0.063437 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524295 0.000000 3 C 1.528390 2.527731 0.000000 4 C 2.550285 2.952829 1.535151 0.000000 5 C 2.541234 1.525723 2.963295 2.535251 0.000000 6 C 2.988449 2.537379 2.562920 1.544307 1.533363 7 O 2.429066 1.427497 3.780446 4.233770 2.366217 8 O 3.781770 2.419478 4.252958 3.767573 1.422083 9 O 1.432146 2.378845 2.467696 3.823495 3.759763 10 O 4.305248 3.803107 3.809786 2.443652 2.457987 11 O 2.458203 3.079721 1.458689 2.447139 3.668591 12 O 3.783811 4.279297 2.410079 1.430383 3.831314 13 H 1.103106 2.144829 2.139935 2.831272 2.817983 14 H 2.147577 1.101021 2.819585 3.359237 2.145406 15 H 2.168367 3.473350 1.092280 2.151409 3.937945 16 H 2.849557 3.365322 2.158956 1.093569 2.805140 17 H 2.798738 2.138067 3.340488 2.801109 1.106331 18 H 3.401496 2.818835 2.868847 2.176761 2.147698 19 H 2.611692 1.940127 4.044209 4.788632 3.202545 20 H 3.957132 2.513581 4.733293 4.446265 1.923084 21 H 1.970097 3.086269 2.394070 3.906038 4.361981 22 H 4.420106 3.952204 4.117401 2.756575 2.516363 23 H 2.685670 2.784137 1.991034 2.587664 3.260070 24 H 3.858451 4.322170 2.411008 1.914379 4.087048 6 7 8 9 10 6 C 0.000000 7 O 3.749270 0.000000 8 O 2.396556 2.805980 0.000000 9 O 4.279492 2.837796 4.794436 0.000000 10 O 1.421108 4.822403 2.852033 5.654546 0.000000 11 O 3.094751 4.399138 4.672105 2.829273 4.365718 12 O 2.502536 5.619983 4.893638 4.874057 2.926759 13 H 3.393829 2.619292 4.127465 2.070872 4.508307 14 H 2.812277 2.074931 2.619658 2.582988 4.121181 15 H 3.491967 4.578461 5.283833 2.789688 4.587039 16 H 2.142161 4.416968 4.101480 4.195172 2.651771 17 H 2.156923 2.556445 2.079854 4.090411 2.708815 18 H 1.097958 4.102736 2.586605 4.468343 1.996683 19 H 4.456136 0.970200 3.626064 2.489166 5.638704 20 H 3.223747 2.364746 0.970785 4.815067 3.732188 21 H 4.584695 3.756090 5.440955 0.968250 5.967195 22 H 1.949911 4.771495 2.968451 5.828250 0.970433 23 H 2.710216 4.134056 4.031896 3.149330 3.984341 24 H 2.769361 5.730376 5.053797 4.752346 3.399231 11 12 13 14 15 11 O 0.000000 12 O 2.793186 0.000000 13 H 3.383487 4.108499 0.000000 14 H 2.810068 4.482715 3.050467 0.000000 15 H 2.023855 2.624325 2.438759 3.826302 0.000000 16 H 3.380534 1.998473 2.690637 4.036984 2.444756 17 H 4.363450 4.140172 2.623381 3.045159 4.124942 18 H 2.847267 2.759601 4.071736 2.647869 3.860218 19 H 4.487632 6.121945 2.920230 2.261256 4.756076 20 H 5.217722 5.681359 4.201969 2.805379 5.729816 21 H 2.451282 4.713913 2.656170 3.109491 2.472528 22 H 4.929431 3.411720 4.389593 4.490407 4.811580 23 H 0.971569 3.036485 3.695478 2.265695 2.834794 24 H 2.244218 0.975492 4.411694 4.290899 2.696877 16 17 18 19 20 16 H 0.000000 17 H 2.622677 0.000000 18 H 3.053268 3.054869 0.000000 19 H 5.049039 3.474551 4.680619 0.000000 20 H 4.677980 2.299957 3.470983 3.176765 0.000000 21 H 4.373790 4.759228 4.667468 3.412821 5.579724 22 H 2.578097 2.354269 2.793515 5.658513 3.694650 23 H 3.620360 4.138695 2.190072 4.281696 4.622392 24 H 2.769658 4.608174 2.651579 6.124837 5.853555 21 22 23 24 21 H 0.000000 22 H 6.233636 0.000000 23 H 2.987500 4.644175 0.000000 24 H 4.470703 4.051400 2.454806 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 1.212791 -0.825333 -0.545654 2 6 0 1.285423 0.529798 0.148479 3 6 0 -0.105406 -1.542034 -0.254669 4 6 0 -1.332012 -0.659467 -0.525227 5 6 0 0.078050 1.413705 -0.149492 6 6 0 -1.245211 0.712128 0.179100 7 8 0 2.435294 1.257215 -0.283273 8 8 0 0.147323 2.614632 0.608991 9 8 0 2.358748 -1.575227 -0.126744 10 8 0 -2.377835 1.513247 -0.128991 11 8 0 -0.140246 -2.020202 1.122980 12 8 0 -2.511570 -1.409021 -0.220584 13 1 0 1.272735 -0.661699 -1.634907 14 1 0 1.337902 0.367005 1.236133 15 1 0 -0.187962 -2.451605 -0.853786 16 1 0 -1.410855 -0.470348 -1.599429 17 1 0 0.093114 1.646429 -1.230964 18 1 0 -1.301567 0.575469 1.267061 19 1 0 3.208081 0.759489 0.027140 20 1 0 1.000328 3.016568 0.378223 21 1 0 2.069407 -2.455229 0.155009 22 1 0 -2.236921 1.899169 -1.008165 23 1 0 -0.176155 -1.249515 1.713488 24 1 0 -2.323610 -1.793673 0.655941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0751185 0.9369859 0.5588169 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.4445112023 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) = -687.131397061 A.U. after 13 cycles Convg = 0.3882D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008450684 RMS 0.001673032 Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.55D-01 RLast= 8.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00115 0.00235 0.00463 0.00551 0.00633 Eigenvalues --- 0.01315 0.01325 0.01442 0.01593 0.02009 Eigenvalues --- 0.02117 0.04081 0.04148 0.04221 0.04674 Eigenvalues --- 0.04713 0.05045 0.05224 0.05600 0.05746 Eigenvalues --- 0.05969 0.06423 0.06999 0.07137 0.07282 Eigenvalues --- 0.07606 0.07729 0.10648 0.11273 0.11633 Eigenvalues --- 0.15781 0.15977 0.16025 0.16173 0.16370 Eigenvalues --- 0.16706 0.16924 0.17514 0.18246 0.18388 Eigenvalues --- 0.19188 0.20901 0.25858 0.26085 0.26364 Eigenvalues --- 0.27268 0.27638 0.29178 0.34072 0.34342 Eigenvalues --- 0.34390 0.34402 0.34492 0.34608 0.40904 Eigenvalues --- 0.41165 0.41277 0.41318 0.42880 0.44203 Eigenvalues --- 0.51210 0.51371 0.51413 0.51474 0.51568 Eigenvalues --- 0.519441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.77868 0.08917 0.13215 Cosine: 0.966 > 0.840 Length: 1.088 GDIIS step was calculated using 3 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.06483906 RMS(Int)= 0.04031750 Iteration 2 RMS(Cart)= 0.02924936 RMS(Int)= 0.01066912 Iteration 3 RMS(Cart)= 0.01031092 RMS(Int)= 0.00044896 Iteration 4 RMS(Cart)= 0.00038562 RMS(Int)= 0.00021996 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00021996 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88050 0.00261 -0.00044 0.01068 0.01025 2.89075 R2 2.88824 0.00125 0.00235 -0.00777 -0.00539 2.88285 R3 2.70636 -0.00415 -0.00123 -0.00151 -0.00274 2.70362 R4 2.08457 -0.00116 0.00018 -0.00368 -0.00350 2.08106 R5 2.88320 0.00141 0.00011 0.00280 0.00323 2.88642 R6 2.69758 -0.00160 -0.00080 0.00132 0.00052 2.69810 R7 2.08063 0.00056 0.00028 0.00089 0.00117 2.08180 R8 2.90101 0.00261 0.00159 0.00985 0.01111 2.91212 R9 2.75652 -0.00845 -0.00474 -0.00512 -0.00987 2.74666 R10 2.06411 0.00114 0.00111 -0.00106 0.00005 2.06416 R11 2.91832 0.00112 0.00016 0.00124 0.00140 2.91972 R12 2.70303 -0.00762 -0.00083 -0.02388 -0.02471 2.67832 R13 2.06655 0.00332 0.00158 0.00356 0.00515 2.07169 R14 2.89764 0.00078 0.00037 -0.00273 -0.00239 2.89524 R15 2.68735 -0.00359 -0.00091 -0.00360 -0.00450 2.68284 R16 2.09066 0.00031 0.00003 0.00212 0.00215 2.09282 R17 2.68550 -0.00360 -0.00073 -0.00567 -0.00639 2.67911 R18 2.07484 0.00082 -0.00027 0.00279 0.00252 2.07736 R19 1.83341 0.00098 0.00030 -0.00151 -0.00122 1.83219 R20 1.83452 0.00141 0.00029 -0.00073 -0.00044 1.83408 R21 1.82973 0.00113 0.00013 0.00109 0.00122 1.83095 R22 1.83385 0.00029 0.00017 -0.00128 -0.00110 1.83275 R23 1.83600 -0.00082 -0.00007 -0.00262 -0.00269 1.83331 R24 1.84341 -0.00123 -0.00100 0.00504 0.00404 1.84745 A1 1.95119 -0.00047 0.00050 -0.01326 -0.01321 1.93798 A2 1.86939 0.00016 -0.00145 0.00007 -0.00095 1.86844 A3 1.89146 -0.00027 -0.00040 -0.00038 -0.00088 1.89057 A4 1.97023 0.00022 0.00017 0.00540 0.00554 1.97577 A5 1.88013 0.00054 -0.00009 0.00646 0.00653 1.88666 A6 1.89972 -0.00022 0.00130 0.00175 0.00293 1.90265 A7 1.96969 0.00001 -0.00230 0.01757 0.01482 1.98451 A8 1.93229 0.00059 0.00096 0.00024 0.00147 1.93377 A9 1.89724 -0.00008 -0.00016 -0.00131 -0.00143 1.89581 A10 1.85788 -0.00033 0.00150 -0.01135 -0.00984 1.84804 A11 1.89263 0.00011 0.00007 -0.00372 -0.00346 1.88917 A12 1.91318 -0.00033 -0.00005 -0.00195 -0.00211 1.91106 A13 1.96707 -0.00112 -0.00096 -0.01393 -0.01565 1.95142 A14 1.93278 0.00051 0.00320 -0.00034 0.00331 1.93608 A15 1.92970 0.00047 -0.00405 0.01603 0.01202 1.94172 A16 1.91328 0.00206 0.00240 0.02266 0.02519 1.93846 A17 1.89830 -0.00024 -0.00080 -0.00952 -0.00971 1.88859 A18 1.81651 -0.00170 0.00010 -0.01478 -0.01481 1.80170 A19 1.96635 0.00111 0.00182 -0.01294 -0.01211 1.95424 A20 1.89663 0.00245 0.00275 0.00230 0.00573 1.90237 A21 1.90726 -0.00111 -0.00268 0.00150 -0.00104 1.90622 A22 1.99834 -0.00460 -0.00940 0.01611 0.00691 2.00524 A23 1.87387 0.00023 -0.00030 0.00149 0.00141 1.87529 A24 1.81355 0.00199 0.00834 -0.00848 -0.00035 1.81320 A25 1.95626 0.00092 -0.00291 0.01887 0.01563 1.97189 A26 1.92466 -0.00040 0.00058 -0.00564 -0.00503 1.91964 A27 1.87759 -0.00059 0.00123 -0.01632 -0.01495 1.86264 A28 1.89033 0.00004 0.00106 -0.00177 -0.00049 1.88984 A29 1.89386 -0.00019 0.00031 -0.00389 -0.00352 1.89035 A30 1.92098 0.00022 -0.00029 0.00893 0.00854 1.92952 A31 1.93600 -0.00113 0.00108 -0.02342 -0.02283 1.91317 A32 1.93586 0.00166 -0.00051 0.02594 0.02551 1.96137 A33 1.91611 -0.00002 -0.00138 0.00386 0.00246 1.91858 A34 1.96428 -0.00069 0.00031 -0.00496 -0.00409 1.96019 A35 1.88977 0.00067 0.00015 -0.00026 -0.00020 1.88956 A36 1.81737 -0.00045 0.00022 0.00014 0.00016 1.81752 A37 1.85816 0.00063 0.00007 0.00093 0.00101 1.85917 A38 1.83968 0.00026 0.00054 -0.00353 -0.00299 1.83669 A39 1.89853 -0.00224 0.00101 -0.01543 -0.01442 1.88411 A40 1.88059 0.00082 0.00005 0.00768 0.00773 1.88832 A41 1.89112 0.00003 0.00069 0.00288 0.00357 1.89469 A42 1.81224 0.00693 0.00581 -0.00385 0.00196 1.81420 D1 -0.92070 -0.00032 -0.00692 0.03439 0.02743 -0.89328 D2 -3.00116 -0.00032 -0.00795 0.03694 0.02899 -2.97217 D3 1.17958 -0.00023 -0.00838 0.04004 0.03161 1.21119 D4 -3.08746 -0.00042 -0.00645 0.03610 0.02956 -3.05791 D5 1.11526 -0.00041 -0.00748 0.03865 0.03112 1.14639 D6 -0.98718 -0.00033 -0.00791 0.04175 0.03374 -0.95344 D7 1.14878 -0.00011 -0.00699 0.03420 0.02708 1.17586 D8 -0.93168 -0.00011 -0.00802 0.03675 0.02864 -0.90304 D9 -3.03412 -0.00002 -0.00845 0.03985 0.03126 -3.00286 D10 0.89457 0.00061 -0.00171 0.03426 0.03207 0.92664 D11 -1.25584 -0.00164 -0.00664 0.01505 0.00819 -1.24765 D12 3.02326 -0.00015 -0.00616 0.02382 0.01721 3.04047 D13 3.00368 0.00064 -0.00312 0.02854 0.02517 3.02885 D14 0.85327 -0.00161 -0.00805 0.00934 0.00128 0.85456 D15 -1.15082 -0.00012 -0.00757 0.01810 0.01031 -1.14050 D16 -1.18164 0.00087 -0.00146 0.03840 0.03679 -1.14485 D17 2.95114 -0.00138 -0.00638 0.01920 0.01290 2.96404 D18 0.94705 0.00011 -0.00591 0.02797 0.02193 0.96898 D19 2.28839 -0.00168 0.04127 -0.10685 -0.06570 2.22269 D20 0.13332 -0.00135 0.04156 -0.09364 -0.05192 0.08140 D21 -1.95328 -0.00202 0.04067 -0.10635 -0.06573 -2.01901 D22 0.95050 -0.00003 0.00810 -0.04768 -0.03980 0.91070 D23 3.05799 0.00037 0.00789 -0.04117 -0.03340 3.02459 D24 -1.13003 0.00005 0.00865 -0.04356 -0.03494 -1.16496 D25 3.07357 0.00049 0.00890 -0.04441 -0.03571 3.03787 D26 -1.10213 0.00089 0.00869 -0.03789 -0.02930 -1.13143 D27 0.99305 0.00057 0.00944 -0.04028 -0.03084 0.96220 D28 -1.15242 -0.00001 0.00969 -0.05465 -0.04507 -1.19749 D29 0.95507 0.00038 0.00948 -0.04813 -0.03867 0.91640 D30 3.05024 0.00006 0.01023 -0.05052 -0.04021 3.01003 D31 -1.14235 0.00092 0.02245 -0.10847 -0.08621 -1.22856 D32 2.99413 0.00076 0.02372 -0.12284 -0.09890 2.89524 D33 0.95057 0.00098 0.02282 -0.11120 -0.08842 0.86215 D34 -0.90345 -0.00149 0.00745 -0.09217 -0.08470 -0.98814 D35 -3.13710 0.00181 0.01632 -0.10551 -0.08917 3.05691 D36 1.17794 -0.00124 0.00640 -0.09750 -0.09122 1.08672 D37 1.25778 -0.00009 0.01278 -0.08566 -0.07295 1.18482 D38 -0.97587 0.00320 0.02165 -0.09900 -0.07743 -1.05331 D39 -2.94402 0.00015 0.01173 -0.09099 -0.07948 -3.02350 D40 -3.04977 -0.00116 0.01372 -0.09638 -0.08272 -3.13249 D41 0.99976 0.00214 0.02259 -0.10972 -0.08720 0.91257 D42 -0.96839 -0.00091 0.01267 -0.10171 -0.08924 -1.05763 D43 1.18272 -0.00157 0.03362 -0.50242 -0.46905 0.71367 D44 -0.99846 -0.00196 0.03070 -0.50051 -0.46948 -1.46794 D45 -3.02653 -0.00173 0.03047 -0.49213 -0.46173 2.79493 D46 0.91392 0.00038 -0.00350 0.05672 0.05286 0.96678 D47 3.11030 -0.00012 -0.00266 0.05213 0.04918 -3.12371 D48 -1.17395 0.00028 -0.00347 0.06934 0.06575 -1.10820 D49 3.09300 0.00088 -0.00584 0.06224 0.05615 -3.13404 D50 -0.99381 0.00039 -0.00501 0.05766 0.05246 -0.94135 D51 1.00513 0.00078 -0.00582 0.07487 0.06903 1.07416 D52 -1.18677 0.00093 -0.00106 0.06171 0.06050 -1.12627 D53 1.00961 0.00043 -0.00023 0.05712 0.05681 1.06642 D54 3.00855 0.00083 -0.00104 0.07433 0.07338 3.08193 D55 0.83773 -0.00101 -0.08147 -0.14764 -0.22931 0.60842 D56 -1.37770 -0.00099 -0.07905 -0.14453 -0.22311 -1.60080 D57 2.86712 -0.00020 -0.07873 -0.14913 -0.22813 2.63899 D58 -0.93310 0.00059 -0.00329 0.01127 0.00809 -0.92501 D59 -3.11354 -0.00021 -0.00369 -0.00114 -0.00485 -3.11839 D60 1.17046 0.00031 -0.00423 0.00159 -0.00266 1.16780 D61 -3.06034 0.00047 -0.00286 0.00744 0.00464 -3.05570 D62 1.04241 -0.00033 -0.00327 -0.00496 -0.00830 1.03411 D63 -0.95678 0.00019 -0.00380 -0.00223 -0.00611 -0.96289 D64 1.13783 0.00029 -0.00331 -0.00004 -0.00331 1.13452 D65 -1.04260 -0.00051 -0.00372 -0.01244 -0.01625 -1.05885 D66 -3.04179 0.00001 -0.00425 -0.00971 -0.01406 -3.05585 D67 0.98350 -0.00160 -0.01856 0.09426 0.07582 1.05931 D68 3.13000 -0.00069 -0.02111 0.11294 0.09169 -3.06149 D69 -1.08531 -0.00077 -0.02027 0.11231 0.09206 -0.99325 D70 -1.38921 0.00064 0.01302 0.04279 0.05601 -1.33320 D71 0.79131 -0.00009 0.01429 0.02818 0.04235 0.83366 D72 2.83404 0.00010 0.01476 0.02550 0.04019 2.87422 Item Value Threshold Converged? Maximum Force 0.008451 0.002500 NO RMS Force 0.001673 0.001667 NO Maximum Displacement 0.671544 0.010000 NO RMS Displacement 0.089216 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529720 0.000000 3 C 1.525537 2.518494 0.000000 4 C 2.539437 2.939326 1.541029 0.000000 5 C 2.559636 1.527430 2.954740 2.514740 0.000000 6 C 3.006533 2.551021 2.558017 1.545050 1.532098 7 O 2.435058 1.427772 3.772805 4.198670 2.359110 8 O 3.789259 2.414746 4.229894 3.751708 1.419699 9 O 1.430697 2.381308 2.468606 3.820967 3.769628 10 O 4.328062 3.807423 3.819697 2.462725 2.450800 11 O 2.454377 3.062476 1.453468 2.469314 3.631200 12 O 3.766296 4.277928 2.409462 1.417308 3.807952 13 H 1.101252 2.147541 2.140975 2.803449 2.850208 14 H 2.151717 1.101640 2.823431 3.386094 2.144781 15 H 2.174491 3.474325 1.092304 2.149381 3.944578 16 H 2.794123 3.296154 2.165375 1.096293 2.753431 17 H 2.823215 2.129067 3.348206 2.772030 1.107471 18 H 3.401511 2.833954 2.832549 2.180214 2.147420 19 H 2.657864 1.940601 4.075715 4.788634 3.189359 20 H 3.990260 2.539198 4.733290 4.424575 1.918767 21 H 1.959624 3.060626 2.381176 3.895816 4.340316 22 H 4.455862 3.968643 4.136357 2.756952 2.530255 23 H 2.493566 2.619865 1.987786 2.829611 3.269753 24 H 3.808260 4.372601 2.323084 1.905888 4.152342 6 7 8 9 10 6 C 0.000000 7 O 3.749761 0.000000 8 O 2.393191 2.807837 0.000000 9 O 4.291965 2.860410 4.787711 0.000000 10 O 1.417724 4.806619 2.838620 5.669339 0.000000 11 O 3.067068 4.394631 4.607148 2.834069 4.343422 12 O 2.497870 5.591335 4.884783 4.876835 2.928611 13 H 3.414578 2.612329 4.156587 2.070330 4.541837 14 H 2.847961 2.074130 2.594870 2.569527 4.141133 15 H 3.486611 4.586294 5.274246 2.797271 4.603509 16 H 2.145852 4.305647 4.063171 4.149626 2.704097 17 H 2.154033 2.519701 2.084712 4.109951 2.705983 18 H 1.099291 4.119584 2.586655 4.460014 1.994906 19 H 4.462387 0.969555 3.582861 2.560505 5.624912 20 H 3.217843 2.395646 0.970553 4.850473 3.691076 21 H 4.562938 3.762775 5.390899 0.968896 5.952881 22 H 1.951699 4.763933 2.985970 5.858674 0.969850 23 H 2.926819 3.926747 4.020309 2.808130 4.251107 24 H 2.872150 5.760107 5.169533 4.702847 3.524232 11 12 13 14 15 11 O 0.000000 12 O 2.865652 0.000000 13 H 3.381295 4.050128 0.000000 14 H 2.805372 4.545700 3.050760 0.000000 15 H 2.008081 2.581534 2.459516 3.829024 0.000000 16 H 3.402533 1.989109 2.609969 4.011881 2.474992 17 H 4.344379 4.087591 2.667385 3.036445 4.158223 18 H 2.780477 2.790404 4.075688 2.689278 3.812686 19 H 4.512761 6.135255 2.963999 2.230637 4.812574 20 H 5.194673 5.663670 4.241531 2.822030 5.744324 21 H 2.423283 4.714096 2.669371 3.056586 2.479122 22 H 4.917039 3.365008 4.438260 4.518738 4.843016 23 H 0.970147 3.441823 3.547798 2.070069 2.804460 24 H 2.279600 0.977629 4.305182 4.428382 2.468022 16 17 18 19 20 16 H 0.000000 17 H 2.552412 0.000000 18 H 3.061865 3.054627 0.000000 19 H 4.981628 3.453732 4.687942 0.000000 20 H 4.606047 2.269385 3.488916 3.163187 0.000000 21 H 4.348077 4.764466 4.606759 3.467658 5.578808 22 H 2.604902 2.370252 2.799285 5.658546 3.666853 23 H 3.793182 4.150215 2.440264 4.007915 4.581555 24 H 2.733860 4.623654 2.822723 6.178766 5.962125 21 22 23 24 21 H 0.000000 22 H 6.241495 0.000000 23 H 2.599784 4.872799 0.000000 24 H 4.379523 4.111836 2.934562 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 1.243394 -0.793766 -0.543379 2 6 0 1.261000 0.584417 0.120206 3 6 0 -0.039972 -1.547002 -0.207419 4 6 0 -1.294731 -0.713058 -0.531281 5 6 0 0.000040 1.406663 -0.138512 6 6 0 -1.288004 0.648664 0.198684 7 8 0 2.347356 1.369827 -0.371216 8 8 0 0.030695 2.597924 0.633177 9 8 0 2.426133 -1.478442 -0.120011 10 8 0 -2.449926 1.413515 -0.074961 11 8 0 -0.041862 -1.975925 1.181319 12 8 0 -2.447156 -1.506133 -0.303881 13 1 0 1.281641 -0.652936 -1.634919 14 1 0 1.367518 0.449571 1.208361 15 1 0 -0.103253 -2.487347 -0.759575 16 1 0 -1.324198 -0.508676 -1.607951 17 1 0 -0.009101 1.644216 -1.220166 18 1 0 -1.320316 0.490981 1.286127 19 1 0 3.157409 0.973190 -0.015507 20 1 0 0.820207 3.075990 0.333017 21 1 0 2.161021 -2.338477 0.238897 22 1 0 -2.360714 1.792514 -0.963224 23 1 0 0.321401 -1.260051 1.726066 24 1 0 -2.203895 -2.060611 0.463671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0753153 0.9345162 0.5621437 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.7541075722 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) = -687.129963150 A.U. after 13 cycles Convg = 0.3859D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008589467 RMS 0.001849380 Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.97D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00219 0.00449 0.00531 0.00587 0.00778 Eigenvalues --- 0.01250 0.01331 0.01339 0.01604 0.02026 Eigenvalues --- 0.02156 0.04069 0.04198 0.04264 0.04685 Eigenvalues --- 0.04725 0.04990 0.05235 0.05642 0.05807 Eigenvalues --- 0.05936 0.06523 0.06919 0.07142 0.07320 Eigenvalues --- 0.07511 0.07649 0.10782 0.11114 0.12037 Eigenvalues --- 0.15775 0.15985 0.16031 0.16157 0.16300 Eigenvalues --- 0.16686 0.17050 0.17406 0.17646 0.18368 Eigenvalues --- 0.18643 0.20467 0.26012 0.26115 0.26418 Eigenvalues --- 0.27290 0.27624 0.29075 0.33931 0.34336 Eigenvalues --- 0.34377 0.34396 0.34469 0.34535 0.40869 Eigenvalues --- 0.41246 0.41267 0.41493 0.41800 0.42943 Eigenvalues --- 0.51184 0.51372 0.51419 0.51464 0.51541 Eigenvalues --- 0.516701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.875 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04748467 RMS(Int)= 0.00178338 Iteration 2 RMS(Cart)= 0.00188324 RMS(Int)= 0.00011319 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00011315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89075 0.00282 0.00000 0.00296 0.00294 2.89369 R2 2.88285 0.00142 0.00000 0.00541 0.00540 2.88824 R3 2.70362 -0.00170 0.00000 -0.00580 -0.00580 2.69783 R4 2.08106 -0.00099 0.00000 -0.00166 -0.00166 2.07940 R5 2.88642 0.00191 0.00000 0.00413 0.00423 2.89066 R6 2.69810 -0.00109 0.00000 -0.00399 -0.00399 2.69411 R7 2.08180 0.00077 0.00000 0.00234 0.00234 2.08414 R8 2.91212 -0.00166 0.00000 0.00116 0.00106 2.91318 R9 2.74666 -0.00683 0.00000 -0.01280 -0.01280 2.73386 R10 2.06416 0.00208 0.00000 0.00497 0.00497 2.06913 R11 2.91972 -0.00124 0.00000 0.00206 0.00209 2.92181 R12 2.67832 0.00214 0.00000 0.00198 0.00198 2.68030 R13 2.07169 0.00295 0.00000 0.00606 0.00606 2.07775 R14 2.89524 0.00318 0.00000 0.00437 0.00437 2.89962 R15 2.68284 -0.00181 0.00000 -0.00562 -0.00562 2.67722 R16 2.09282 -0.00025 0.00000 0.00071 0.00071 2.09353 R17 2.67911 -0.00268 0.00000 -0.00538 -0.00538 2.67373 R18 2.07736 -0.00127 0.00000 -0.00228 -0.00228 2.07508 R19 1.83219 0.00130 0.00000 0.00170 0.00170 1.83390 R20 1.83408 0.00136 0.00000 0.00198 0.00198 1.83606 R21 1.83095 0.00136 0.00000 0.00201 0.00201 1.83296 R22 1.83275 0.00100 0.00000 0.00111 0.00111 1.83387 R23 1.83331 -0.00024 0.00000 0.00046 0.00046 1.83377 R24 1.84745 -0.00321 0.00000 -0.00503 -0.00503 1.84242 A1 1.93798 -0.00005 0.00000 0.01104 0.01070 1.94868 A2 1.86844 0.00129 0.00000 0.00815 0.00837 1.87681 A3 1.89057 -0.00045 0.00000 -0.00601 -0.00597 1.88460 A4 1.97577 -0.00126 0.00000 -0.00645 -0.00646 1.96931 A5 1.88666 0.00075 0.00000 -0.00412 -0.00401 1.88265 A6 1.90265 -0.00029 0.00000 -0.00287 -0.00295 1.89970 A7 1.98451 -0.00050 0.00000 -0.00588 -0.00617 1.97834 A8 1.93377 -0.00052 0.00000 0.00108 0.00123 1.93500 A9 1.89581 0.00072 0.00000 0.00144 0.00145 1.89726 A10 1.84804 0.00154 0.00000 0.00928 0.00936 1.85740 A11 1.88917 -0.00055 0.00000 -0.00192 -0.00182 1.88735 A12 1.91106 -0.00072 0.00000 -0.00410 -0.00414 1.90692 A13 1.95142 0.00032 0.00000 0.01083 0.01045 1.96187 A14 1.93608 0.00273 0.00000 0.01409 0.01428 1.95037 A15 1.94172 -0.00072 0.00000 -0.01790 -0.01777 1.92395 A16 1.93846 -0.00256 0.00000 -0.01101 -0.01107 1.92739 A17 1.88859 0.00057 0.00000 -0.00079 -0.00058 1.88801 A18 1.80170 -0.00049 0.00000 0.00330 0.00327 1.80497 A19 1.95424 0.00143 0.00000 0.00878 0.00835 1.96259 A20 1.90237 0.00348 0.00000 0.00930 0.00946 1.91182 A21 1.90622 -0.00264 0.00000 -0.01722 -0.01730 1.88892 A22 2.00524 -0.00612 0.00000 -0.03439 -0.03420 1.97104 A23 1.87529 0.00001 0.00000 -0.00273 -0.00243 1.87285 A24 1.81320 0.00391 0.00000 0.03783 0.03783 1.85103 A25 1.97189 -0.00078 0.00000 -0.01539 -0.01558 1.95632 A26 1.91964 -0.00021 0.00000 0.00060 0.00068 1.92031 A27 1.86264 0.00023 0.00000 0.00692 0.00700 1.86964 A28 1.88984 0.00126 0.00000 0.00789 0.00799 1.89783 A29 1.89035 0.00013 0.00000 0.00492 0.00494 1.89529 A30 1.92952 -0.00068 0.00000 -0.00514 -0.00520 1.92432 A31 1.91317 0.00009 0.00000 0.00789 0.00764 1.92081 A32 1.96137 -0.00053 0.00000 -0.01024 -0.01018 1.95119 A33 1.91858 -0.00085 0.00000 -0.00954 -0.00947 1.90910 A34 1.96019 -0.00029 0.00000 0.00376 0.00394 1.96413 A35 1.88956 0.00113 0.00000 0.00136 0.00137 1.89094 A36 1.81752 0.00051 0.00000 0.00650 0.00638 1.82391 A37 1.85917 0.00186 0.00000 0.00725 0.00725 1.86642 A38 1.83669 0.00183 0.00000 0.00612 0.00612 1.84281 A39 1.88411 -0.00022 0.00000 -0.00140 -0.00140 1.88270 A40 1.88832 -0.00004 0.00000 0.00196 0.00196 1.89028 A41 1.89469 0.00100 0.00000 0.00386 0.00386 1.89855 A42 1.81420 0.00859 0.00000 0.04002 0.04002 1.85423 D1 -0.89328 0.00009 0.00000 -0.00610 -0.00605 -0.89933 D2 -2.97217 -0.00118 0.00000 -0.01481 -0.01476 -2.98693 D3 1.21119 -0.00043 0.00000 -0.01134 -0.01133 1.19986 D4 -3.05791 0.00081 0.00000 -0.01051 -0.01055 -3.06845 D5 1.14639 -0.00045 0.00000 -0.01922 -0.01925 1.12713 D6 -0.95344 0.00029 0.00000 -0.01575 -0.01582 -0.96927 D7 1.17586 0.00070 0.00000 -0.00837 -0.00842 1.16744 D8 -0.90304 -0.00057 0.00000 -0.01708 -0.01712 -0.92016 D9 -3.00286 0.00018 0.00000 -0.01361 -0.01370 -3.01656 D10 0.92664 -0.00078 0.00000 -0.03683 -0.03695 0.88969 D11 -1.24765 0.00028 0.00000 -0.04102 -0.04118 -1.28883 D12 3.04047 -0.00033 0.00000 -0.04286 -0.04298 2.99749 D13 3.02885 -0.00003 0.00000 -0.02282 -0.02288 3.00597 D14 0.85456 0.00103 0.00000 -0.02701 -0.02711 0.82745 D15 -1.14050 0.00042 0.00000 -0.02885 -0.02892 -1.16942 D16 -1.14485 -0.00067 0.00000 -0.03340 -0.03339 -1.17824 D17 2.96404 0.00039 0.00000 -0.03759 -0.03762 2.92643 D18 0.96898 -0.00022 0.00000 -0.03943 -0.03942 0.92956 D19 2.22269 -0.00089 0.00000 -0.06240 -0.06252 2.16017 D20 0.08140 -0.00093 0.00000 -0.07796 -0.07781 0.00359 D21 -2.01901 -0.00086 0.00000 -0.06655 -0.06657 -2.08558 D22 0.91070 -0.00000 0.00000 0.03161 0.03147 0.94217 D23 3.02459 0.00093 0.00000 0.03168 0.03162 3.05620 D24 -1.16496 0.00014 0.00000 0.02994 0.02991 -1.13506 D25 3.03787 0.00011 0.00000 0.03582 0.03572 3.07359 D26 -1.13143 0.00105 0.00000 0.03589 0.03587 -1.09557 D27 0.96220 0.00025 0.00000 0.03416 0.03416 0.99636 D28 -1.19749 -0.00020 0.00000 0.03493 0.03486 -1.16263 D29 0.91640 0.00073 0.00000 0.03500 0.03500 0.95140 D30 3.01003 -0.00006 0.00000 0.03327 0.03330 3.04332 D31 -1.22856 0.00129 0.00000 0.08017 0.08008 -1.14849 D32 2.89524 0.00122 0.00000 0.08072 0.08083 2.97606 D33 0.86215 0.00140 0.00000 0.08000 0.07999 0.94215 D34 -0.98814 0.00033 0.00000 0.05272 0.05274 -0.93540 D35 3.05691 0.00458 0.00000 0.08408 0.08408 3.14099 D36 1.08672 -0.00048 0.00000 0.04353 0.04357 1.13028 D37 1.18482 0.00222 0.00000 0.07094 0.07087 1.25569 D38 -1.05331 0.00647 0.00000 0.10229 0.10221 -0.95110 D39 -3.02350 0.00141 0.00000 0.06175 0.06169 -2.96181 D40 -3.13249 0.00064 0.00000 0.06874 0.06875 -3.06374 D41 0.91257 0.00488 0.00000 0.10009 0.10008 1.01265 D42 -1.05763 -0.00018 0.00000 0.05955 0.05957 -0.99806 D43 0.71367 0.00148 0.00000 0.11743 0.11721 0.83089 D44 -1.46794 0.00094 0.00000 0.10105 0.10126 -1.36669 D45 2.79493 0.00168 0.00000 0.10510 0.10510 2.90003 D46 0.96678 0.00002 0.00000 -0.01456 -0.01477 0.95202 D47 -3.12371 -0.00068 0.00000 -0.01116 -0.01131 -3.13502 D48 -1.10820 -0.00090 0.00000 -0.01525 -0.01532 -1.12351 D49 -3.13404 0.00101 0.00000 -0.02247 -0.02259 3.12656 D50 -0.94135 0.00031 0.00000 -0.01906 -0.01913 -0.96048 D51 1.07416 0.00009 0.00000 -0.02315 -0.02313 1.05103 D52 -1.12627 0.00241 0.00000 0.00319 0.00317 -1.12311 D53 1.06642 0.00171 0.00000 0.00659 0.00662 1.07304 D54 3.08193 0.00149 0.00000 0.00250 0.00262 3.08455 D55 0.60842 0.00252 0.00000 0.10538 0.10508 0.71350 D56 -1.60080 0.00241 0.00000 0.11239 0.11232 -1.48848 D57 2.63899 0.00302 0.00000 0.10892 0.10929 2.74828 D58 -0.92501 0.00011 0.00000 -0.02441 -0.02437 -0.94938 D59 -3.11839 0.00095 0.00000 -0.01979 -0.01978 -3.13817 D60 1.16780 -0.00019 0.00000 -0.03054 -0.03056 1.13724 D61 -3.05570 -0.00001 0.00000 -0.02066 -0.02062 -3.07632 D62 1.03411 0.00083 0.00000 -0.01604 -0.01603 1.01808 D63 -0.96289 -0.00031 0.00000 -0.02679 -0.02681 -0.98970 D64 1.13452 0.00002 0.00000 -0.02183 -0.02184 1.11268 D65 -1.05885 0.00085 0.00000 -0.01721 -0.01726 -1.07611 D66 -3.05585 -0.00028 0.00000 -0.02796 -0.02803 -3.08388 D67 1.05931 -0.00133 0.00000 -0.07883 -0.07875 0.98057 D68 -3.06149 -0.00159 0.00000 -0.09236 -0.09242 3.12928 D69 -0.99325 -0.00107 0.00000 -0.08458 -0.08460 -1.07784 D70 -1.33320 0.00019 0.00000 -0.00617 -0.00609 -1.33929 D71 0.83366 -0.00033 0.00000 -0.00070 -0.00080 0.83286 D72 2.87422 0.00118 0.00000 0.00658 0.00660 2.88082 Item Value Threshold Converged? Maximum Force 0.008589 0.002500 NO RMS Force 0.001849 0.001667 NO Maximum Displacement 0.202833 0.010000 NO RMS Displacement 0.047561 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531277 0.000000 3 C 1.528392 2.531362 0.000000 4 C 2.551217 2.947903 1.541591 0.000000 5 C 2.557636 1.529669 2.967481 2.524298 0.000000 6 C 3.001798 2.541563 2.566593 1.546156 1.534412 7 O 2.435682 1.425659 3.782576 4.221165 2.367573 8 O 3.788232 2.414794 4.253771 3.761294 1.416726 9 O 1.427630 2.387489 2.463236 3.821954 3.772490 10 O 4.323678 3.801841 3.817812 2.452942 2.453658 11 O 2.463218 3.111378 1.446694 2.454890 3.691040 12 O 3.783279 4.268984 2.418847 1.418355 3.799941 13 H 1.100372 2.143796 2.139822 2.829548 2.837348 14 H 2.155074 1.102880 2.833793 3.371591 2.146292 15 H 2.166202 3.476522 1.094934 2.151370 3.938995 16 H 2.814289 3.316541 2.155398 1.099500 2.761643 17 H 2.811781 2.136601 3.338596 2.776498 1.107848 18 H 3.383491 2.807507 2.841227 2.173330 2.149579 19 H 2.626788 1.944334 4.059636 4.789973 3.207011 20 H 3.962123 2.508232 4.733210 4.436169 1.921139 21 H 1.956741 3.043669 2.368661 3.882521 4.324589 22 H 4.458587 3.974979 4.131818 2.750301 2.535008 23 H 2.551092 2.708375 1.984548 2.769507 3.330286 24 H 3.871322 4.370777 2.408223 1.932800 4.132780 6 7 8 9 10 6 C 0.000000 7 O 3.750971 0.000000 8 O 2.399618 2.796805 0.000000 9 O 4.283323 2.857936 4.797204 0.000000 10 O 1.414877 4.820166 2.841970 5.660507 0.000000 11 O 3.103694 4.430925 4.700652 2.828402 4.363652 12 O 2.472106 5.600926 4.867385 4.878182 2.889847 13 H 3.414721 2.615255 4.135457 2.064896 4.545323 14 H 2.817704 2.070280 2.609835 2.587349 4.111545 15 H 3.493817 4.578914 5.282433 2.790579 4.596669 16 H 2.147310 4.350239 4.064604 4.161207 2.695187 17 H 2.160022 2.553445 2.078747 4.103608 2.722471 18 H 1.098084 4.094978 2.608394 4.435803 1.996443 19 H 4.463146 0.970455 3.613072 2.523217 5.638905 20 H 3.227813 2.353438 0.971599 4.820208 3.726715 21 H 4.531735 3.744128 5.378523 0.969960 5.920276 22 H 1.950930 4.797800 2.982170 5.859277 0.970440 23 H 2.904791 4.017473 4.114070 2.884494 4.206095 24 H 2.818621 5.771296 5.123559 4.757798 3.436138 11 12 13 14 15 11 O 0.000000 12 O 2.806250 0.000000 13 H 3.379631 4.101544 0.000000 14 H 2.863989 4.495598 3.050457 0.000000 15 H 2.006722 2.637012 2.429762 3.844592 0.000000 16 H 3.380682 2.020714 2.647545 4.012100 2.440288 17 H 4.373966 4.092409 2.642873 3.043732 4.115703 18 H 2.829495 2.739125 4.063596 2.636178 3.835207 19 H 4.533194 6.122861 2.921909 2.258957 4.773966 20 H 5.248848 5.653647 4.205405 2.794305 5.726489 21 H 2.368687 4.700126 2.685656 3.032004 2.501877 22 H 4.933210 3.344420 4.447602 4.504472 4.820871 23 H 0.970389 3.295310 3.594304 2.170314 2.816264 24 H 2.261105 0.974966 4.406731 4.373025 2.654524 16 17 18 19 20 16 H 0.000000 17 H 2.555154 0.000000 18 H 3.058311 3.059627 0.000000 19 H 4.997065 3.475978 4.671733 0.000000 20 H 4.626860 2.298801 3.489383 3.158488 0.000000 21 H 4.354544 4.747774 4.551438 3.417075 5.527044 22 H 2.596209 2.391302 2.801850 5.687781 3.715701 23 H 3.754842 4.194130 2.398105 4.110869 4.649501 24 H 2.792879 4.625255 2.719418 6.177972 5.918159 21 22 23 24 21 H 0.000000 22 H 6.223019 0.000000 23 H 2.607610 4.845125 0.000000 24 H 4.424656 4.055045 2.773608 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 1.238392 -0.804249 -0.541109 2 6 0 1.271442 0.567302 0.139011 3 6 0 -0.065037 -1.547139 -0.249267 4 6 0 -1.310034 -0.684985 -0.537665 5 6 0 0.032631 1.417051 -0.149363 6 6 0 -1.267180 0.676973 0.192974 7 8 0 2.393415 1.327034 -0.304259 8 8 0 0.083204 2.618379 0.599881 9 8 0 2.394330 -1.524504 -0.113129 10 8 0 -2.419618 1.453037 -0.074402 11 8 0 -0.102782 -2.051219 1.106241 12 8 0 -2.481090 -1.430937 -0.247988 13 1 0 1.300607 -0.645879 -1.628247 14 1 0 1.340161 0.419629 1.229797 15 1 0 -0.128817 -2.454044 -0.859461 16 1 0 -1.341485 -0.476428 -1.616746 17 1 0 0.036212 1.641232 -1.234286 18 1 0 -1.294045 0.509537 1.277885 19 1 0 3.188156 0.867408 0.010250 20 1 0 0.923690 3.041627 0.358122 21 1 0 2.096021 -2.359104 0.280921 22 1 0 -2.331942 1.832713 -0.963172 23 1 0 0.167269 -1.341934 1.710926 24 1 0 -2.296788 -1.918792 0.575776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0734705 0.9380556 0.5580017 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 835.4703970092 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) = -687.133618150 A.U. after 12 cycles Convg = 0.4509D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004580437 RMS 0.000749179 Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 4.61D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00218 0.00450 0.00459 0.00554 0.00743 Eigenvalues --- 0.01164 0.01319 0.01339 0.01639 0.02036 Eigenvalues --- 0.02146 0.04094 0.04215 0.04267 0.04693 Eigenvalues --- 0.04720 0.05003 0.05322 0.05643 0.05796 Eigenvalues --- 0.05906 0.06497 0.06953 0.07092 0.07272 Eigenvalues --- 0.07516 0.07655 0.10685 0.11094 0.11853 Eigenvalues --- 0.15859 0.15966 0.16044 0.16124 0.16403 Eigenvalues --- 0.16688 0.17311 0.17650 0.18196 0.18366 Eigenvalues --- 0.19189 0.20708 0.26042 0.26114 0.26547 Eigenvalues --- 0.27264 0.27636 0.29018 0.33843 0.34305 Eigenvalues --- 0.34361 0.34399 0.34467 0.34560 0.40319 Eigenvalues --- 0.41193 0.41258 0.41462 0.42760 0.43557 Eigenvalues --- 0.51119 0.51316 0.51375 0.51424 0.51515 Eigenvalues --- 0.516721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.56918 -0.56918 Cosine: 0.950 > 0.500 Length: 1.053 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.05969115 RMS(Int)= 0.00418984 Iteration 2 RMS(Cart)= 0.00416451 RMS(Int)= 0.00025573 Iteration 3 RMS(Cart)= 0.00003782 RMS(Int)= 0.00025250 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89369 0.00071 0.00142 -0.00084 0.00046 2.89415 R2 2.88824 0.00053 0.00260 0.00029 0.00298 2.89122 R3 2.69783 -0.00057 -0.00279 -0.00266 -0.00545 2.69238 R4 2.07940 -0.00032 -0.00080 -0.00056 -0.00136 2.07804 R5 2.89066 0.00002 0.00204 -0.00313 -0.00110 2.88956 R6 2.69411 -0.00115 -0.00192 -0.00462 -0.00654 2.68756 R7 2.08414 0.00051 0.00113 0.00182 0.00295 2.08709 R8 2.91318 -0.00080 0.00051 0.00180 0.00233 2.91551 R9 2.73386 -0.00326 -0.00616 -0.00374 -0.00991 2.72395 R10 2.06913 0.00014 0.00239 -0.00120 0.00119 2.07032 R11 2.92181 0.00068 0.00101 0.00831 0.00943 2.93124 R12 2.68030 -0.00458 0.00095 -0.01721 -0.01626 2.66405 R13 2.07775 0.00014 0.00292 -0.00270 0.00021 2.07797 R14 2.89962 0.00057 0.00211 -0.00189 0.00011 2.89973 R15 2.67722 -0.00056 -0.00271 -0.00263 -0.00534 2.67188 R16 2.09353 -0.00026 0.00034 0.00001 0.00036 2.09389 R17 2.67373 -0.00131 -0.00259 -0.00297 -0.00556 2.66817 R18 2.07508 -0.00004 -0.00110 0.00126 0.00016 2.07524 R19 1.83390 0.00058 0.00082 0.00079 0.00161 1.83550 R20 1.83606 0.00055 0.00095 0.00088 0.00183 1.83788 R21 1.83296 0.00072 0.00097 0.00134 0.00230 1.83526 R22 1.83387 0.00028 0.00054 0.00010 0.00064 1.83451 R23 1.83377 0.00049 0.00022 0.00211 0.00233 1.83610 R24 1.84242 -0.00153 -0.00242 -0.00204 -0.00446 1.83796 A1 1.94868 -0.00001 0.00515 -0.00469 -0.00033 1.94835 A2 1.87681 0.00094 0.00403 0.00801 0.01254 1.88935 A3 1.88460 -0.00020 -0.00288 0.00439 0.00157 1.88617 A4 1.96931 -0.00103 -0.00311 -0.00594 -0.00889 1.96042 A5 1.88265 0.00060 -0.00193 0.00268 0.00094 1.88359 A6 1.89970 -0.00030 -0.00142 -0.00414 -0.00575 1.89395 A7 1.97834 0.00015 -0.00297 -0.01061 -0.01466 1.96368 A8 1.93500 -0.00024 0.00059 0.00415 0.00524 1.94023 A9 1.89726 0.00018 0.00070 -0.00036 0.00039 1.89765 A10 1.85740 0.00033 0.00451 0.00457 0.00944 1.86685 A11 1.88735 -0.00038 -0.00088 -0.00333 -0.00396 1.88339 A12 1.90692 -0.00005 -0.00199 0.00600 0.00382 1.91074 A13 1.96187 0.00005 0.00503 0.00427 0.00864 1.97051 A14 1.95037 -0.00027 0.00688 -0.01200 -0.00482 1.94554 A15 1.92395 -0.00005 -0.00856 -0.00244 -0.01086 1.91309 A16 1.92739 0.00040 -0.00533 0.00429 -0.00103 1.92636 A17 1.88801 0.00006 -0.00028 0.00334 0.00346 1.89147 A18 1.80497 -0.00020 0.00157 0.00280 0.00423 1.80920 A19 1.96259 -0.00006 0.00402 0.00399 0.00715 1.96974 A20 1.91182 0.00075 0.00455 -0.00590 -0.00094 1.91088 A21 1.88892 -0.00026 -0.00833 0.00886 0.00054 1.88946 A22 1.97104 -0.00102 -0.01646 0.00616 -0.01002 1.96102 A23 1.87285 0.00042 -0.00117 0.00692 0.00605 1.87891 A24 1.85103 0.00021 0.01821 -0.02097 -0.00286 1.84818 A25 1.95632 -0.00075 -0.00750 -0.01848 -0.02681 1.92950 A26 1.92031 0.00012 0.00033 0.00620 0.00688 1.92719 A27 1.86964 0.00036 0.00337 0.00444 0.00789 1.87753 A28 1.89783 0.00047 0.00385 0.00488 0.00914 1.90697 A29 1.89529 0.00003 0.00238 -0.00128 0.00118 1.89647 A30 1.92432 -0.00024 -0.00250 0.00428 0.00155 1.92587 A31 1.92081 0.00050 0.00368 0.00182 0.00475 1.92556 A32 1.95119 -0.00013 -0.00490 0.00197 -0.00265 1.94853 A33 1.90910 -0.00025 -0.00456 -0.00175 -0.00619 1.90291 A34 1.96413 -0.00029 0.00190 0.00348 0.00576 1.96988 A35 1.89094 0.00008 0.00066 -0.00364 -0.00288 1.88806 A36 1.82391 0.00006 0.00307 -0.00246 0.00043 1.82434 A37 1.86642 -0.00027 0.00349 -0.00576 -0.00227 1.86415 A38 1.84281 0.00021 0.00295 -0.00339 -0.00044 1.84237 A39 1.88270 -0.00093 -0.00067 -0.00888 -0.00955 1.87315 A40 1.89028 -0.00046 0.00095 -0.00227 -0.00133 1.88895 A41 1.89855 -0.00017 0.00186 -0.00360 -0.00174 1.89681 A42 1.85423 -0.00232 0.01927 -0.03451 -0.01524 1.83899 D1 -0.89933 -0.00036 -0.00291 -0.04144 -0.04420 -0.94353 D2 -2.98693 -0.00072 -0.00710 -0.04302 -0.04999 -3.03692 D3 1.19986 -0.00062 -0.00545 -0.05274 -0.05820 1.14166 D4 -3.06845 0.00028 -0.00508 -0.03648 -0.04152 -3.10998 D5 1.12713 -0.00008 -0.00927 -0.03806 -0.04731 1.07982 D6 -0.96927 0.00002 -0.00762 -0.04777 -0.05553 -1.02479 D7 1.16744 0.00025 -0.00405 -0.03814 -0.04226 1.12518 D8 -0.92016 -0.00011 -0.00824 -0.03973 -0.04805 -0.96821 D9 -3.01656 -0.00002 -0.00659 -0.04944 -0.05626 -3.07282 D10 0.88969 -0.00006 -0.01779 -0.00523 -0.02340 0.86630 D11 -1.28883 -0.00042 -0.01982 -0.00488 -0.02493 -1.31376 D12 2.99749 0.00001 -0.02069 0.00020 -0.02081 2.97668 D13 3.00597 0.00042 -0.01102 -0.00251 -0.01374 2.99223 D14 0.82745 0.00006 -0.01305 -0.00216 -0.01527 0.81218 D15 -1.16942 0.00050 -0.01392 0.00292 -0.01115 -1.18057 D16 -1.17824 -0.00018 -0.01607 -0.00956 -0.02571 -1.20395 D17 2.92643 -0.00054 -0.01811 -0.00920 -0.02724 2.89919 D18 0.92956 -0.00011 -0.01898 -0.00413 -0.02313 0.90643 D19 2.16017 -0.00130 -0.03010 -0.18317 -0.21353 1.94664 D20 0.00359 -0.00129 -0.03746 -0.17904 -0.21616 -0.21257 D21 -2.08558 -0.00119 -0.03205 -0.17582 -0.20794 -2.29352 D22 0.94217 0.00016 0.01515 0.05623 0.07101 1.01318 D23 3.05620 0.00034 0.01522 0.05434 0.06937 3.12557 D24 -1.13506 0.00033 0.01440 0.06565 0.08001 -1.05505 D25 3.07359 0.00019 0.01720 0.05804 0.07496 -3.13464 D26 -1.09557 0.00037 0.01727 0.05615 0.07332 -1.02224 D27 0.99636 0.00036 0.01644 0.06746 0.08396 1.08032 D28 -1.16263 0.00011 0.01678 0.06574 0.08235 -1.08028 D29 0.95140 0.00029 0.01685 0.06385 0.08071 1.03211 D30 3.04332 0.00027 0.01603 0.07517 0.09135 3.13467 D31 -1.14849 0.00102 0.03855 0.07811 0.11630 -1.03218 D32 2.97606 0.00076 0.03891 0.08566 0.12497 3.10103 D33 0.94215 0.00106 0.03851 0.08408 0.12255 1.06469 D34 -0.93540 0.00034 0.02539 0.03477 0.06018 -0.87522 D35 3.14099 0.00115 0.04048 0.02827 0.06877 -3.07343 D36 1.13028 0.00066 0.02097 0.05144 0.07236 1.20264 D37 1.25569 0.00034 0.03412 0.02549 0.05953 1.31522 D38 -0.95110 0.00115 0.04920 0.01899 0.06812 -0.88298 D39 -2.96181 0.00065 0.02970 0.04216 0.07172 -2.89009 D40 -3.06374 0.00033 0.03310 0.03278 0.06589 -2.99786 D41 1.01265 0.00115 0.04818 0.02629 0.07447 1.08712 D42 -0.99806 0.00065 0.02868 0.04946 0.07807 -0.91999 D43 0.83089 0.00090 0.05643 0.07601 0.13214 0.96303 D44 -1.36669 0.00074 0.04875 0.07612 0.12522 -1.24147 D45 2.90003 0.00060 0.05060 0.06889 0.11944 3.01946 D46 0.95202 0.00011 -0.00711 -0.01441 -0.02184 0.93018 D47 -3.13502 0.00002 -0.00545 -0.00703 -0.01266 3.13550 D48 -1.12351 -0.00014 -0.00737 -0.00997 -0.01738 -1.14090 D49 3.12656 0.00025 -0.01087 -0.01427 -0.02538 3.10118 D50 -0.96048 0.00016 -0.00921 -0.00689 -0.01620 -0.97668 D51 1.05103 0.00001 -0.01114 -0.00984 -0.02093 1.03010 D52 -1.12311 0.00020 0.00152 -0.03208 -0.03069 -1.15380 D53 1.07304 0.00011 0.00319 -0.02471 -0.02151 1.05153 D54 3.08455 -0.00005 0.00126 -0.02765 -0.02624 3.05831 D55 0.71350 0.00059 0.05059 0.10370 0.15394 0.86743 D56 -1.48848 0.00085 0.05407 0.09845 0.15273 -1.33575 D57 2.74828 0.00076 0.05261 0.09980 0.15255 2.90084 D58 -0.94938 -0.00009 -0.01173 -0.02792 -0.03937 -0.98876 D59 -3.13817 -0.00009 -0.00952 -0.03449 -0.04389 3.10113 D60 1.13724 -0.00005 -0.01471 -0.03120 -0.04587 1.09137 D61 -3.07632 -0.00007 -0.00993 -0.02706 -0.03680 -3.11312 D62 1.01808 -0.00007 -0.00772 -0.03363 -0.04131 0.97677 D63 -0.98970 -0.00004 -0.01291 -0.03034 -0.04329 -1.03299 D64 1.11268 -0.00007 -0.01051 -0.03433 -0.04477 1.06791 D65 -1.07611 -0.00007 -0.00831 -0.04090 -0.04929 -1.12540 D66 -3.08388 -0.00004 -0.01349 -0.03761 -0.05127 -3.13515 D67 0.98057 -0.00066 -0.03791 -0.08137 -0.11899 0.86158 D68 3.12928 -0.00120 -0.04449 -0.09716 -0.14194 2.98733 D69 -1.07784 -0.00102 -0.04073 -0.09321 -0.13394 -1.21178 D70 -1.33929 0.00003 -0.00293 -0.01001 -0.01272 -1.35201 D71 0.83286 0.00038 -0.00038 -0.00339 -0.00401 0.82886 D72 2.88082 0.00037 0.00318 -0.00746 -0.00427 2.87655 Item Value Threshold Converged? Maximum Force 0.004580 0.002500 NO RMS Force 0.000749 0.001667 YES Maximum Displacement 0.257406 0.010000 NO RMS Displacement 0.060107 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531518 0.000000 3 C 1.529969 2.532582 0.000000 4 C 2.560911 2.947640 1.542822 0.000000 5 C 2.544960 1.529088 2.974445 2.532641 0.000000 6 C 2.993184 2.517961 2.577897 1.551146 1.534470 7 O 2.437455 1.422198 3.786906 4.246301 2.372688 8 O 3.783123 2.417818 4.279410 3.772107 1.413901 9 O 1.424744 2.396296 2.454923 3.820789 3.770502 10 O 4.317585 3.785341 3.822340 2.452573 2.455994 11 O 2.456236 3.119467 1.441452 2.450807 3.737212 12 O 3.780750 4.238695 2.412202 1.409752 3.792887 13 H 1.099653 2.144648 2.141371 2.853515 2.803058 14 H 2.156731 1.104439 2.807486 3.314436 2.143968 15 H 2.160157 3.471778 1.095565 2.155489 3.926989 16 H 2.860303 3.366136 2.156959 1.099613 2.791434 17 H 2.765133 2.142202 3.299288 2.764081 1.108037 18 H 3.362760 2.754481 2.856783 2.173203 2.147548 19 H 2.575234 1.940353 4.013640 4.772927 3.215610 20 H 3.909959 2.461531 4.715012 4.439537 1.919050 21 H 1.948622 2.962571 2.358970 3.859858 4.258317 22 H 4.459520 3.976359 4.133854 2.754168 2.536168 23 H 2.593472 2.751495 1.979632 2.705699 3.376285 24 H 3.873483 4.285971 2.447882 1.913120 4.055064 6 7 8 9 10 6 C 0.000000 7 O 3.740006 0.000000 8 O 2.405227 2.768916 0.000000 9 O 4.276132 2.846757 4.813686 0.000000 10 O 1.411933 4.827143 2.833792 5.653534 0.000000 11 O 3.146405 4.417802 4.791891 2.803143 4.395749 12 O 2.461120 5.596305 4.862526 4.858285 2.882545 13 H 3.404461 2.640798 4.091766 2.057714 4.541542 14 H 2.746255 2.071210 2.647772 2.625798 4.041518 15 H 3.502727 4.577758 5.287881 2.777648 4.598346 16 H 2.156319 4.448848 4.079714 4.193146 2.690953 17 H 2.161092 2.608537 2.077544 4.065059 2.749517 18 H 1.098168 4.034278 2.633494 4.416717 1.994336 19 H 4.442542 0.971305 3.640471 2.455511 5.637567 20 H 3.227235 2.276344 0.972567 4.768957 3.756358 21 H 4.460781 3.656599 5.310928 0.971179 5.853675 22 H 1.947693 4.837757 2.954485 5.859771 0.970780 23 H 2.883367 4.047905 4.210939 2.952307 4.160957 24 H 2.721626 5.699259 5.032178 4.758445 3.326017 11 12 13 14 15 11 O 0.000000 12 O 2.763438 0.000000 13 H 3.370430 4.131316 0.000000 14 H 2.847457 4.387221 3.054361 0.000000 15 H 2.005970 2.669114 2.414187 3.826216 0.000000 16 H 3.370128 2.011353 2.714954 4.006184 2.416757 17 H 4.371271 4.081180 2.567760 3.048760 4.042644 18 H 2.889144 2.713758 4.043469 2.522561 3.861531 19 H 4.479132 6.073825 2.879356 2.302266 4.711765 20 H 5.266285 5.639744 4.137955 2.772542 5.690942 21 H 2.262098 4.659395 2.735372 2.915217 2.571132 22 H 4.959357 3.350386 4.449195 4.459886 4.810108 23 H 0.971622 3.148328 3.627328 2.189860 2.823342 24 H 2.250515 0.972606 4.449812 4.194359 2.801450 16 17 18 19 20 16 H 0.000000 17 H 2.567077 0.000000 18 H 3.061593 3.059603 0.000000 19 H 5.041399 3.498151 4.616304 0.000000 20 H 4.668770 2.348793 3.468171 3.136426 0.000000 21 H 4.390877 4.678256 4.439057 3.273831 5.387787 22 H 2.598896 2.424199 2.799390 5.711801 3.759669 23 H 3.715759 4.205870 2.367384 4.138284 4.682451 24 H 2.792820 4.558067 2.583230 6.078737 5.804298 21 22 23 24 21 H 0.000000 22 H 6.181347 0.000000 23 H 2.539177 4.812891 0.000000 24 H 4.402100 3.975226 2.579524 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 1.244726 -0.777949 -0.551991 2 6 0 1.250480 0.576764 0.162341 3 6 0 -0.050457 -1.548754 -0.289000 4 6 0 -1.314870 -0.698548 -0.531304 5 6 0 0.022692 1.422677 -0.176892 6 6 0 -1.265458 0.673854 0.189894 7 8 0 2.393924 1.342138 -0.197358 8 8 0 0.062420 2.651828 0.520763 9 8 0 2.399589 -1.504054 -0.140944 10 8 0 -2.430269 1.433221 -0.055321 11 8 0 -0.070063 -2.110171 1.038483 12 8 0 -2.458168 -1.446345 -0.183352 13 1 0 1.314971 -0.593421 -1.633772 14 1 0 1.252125 0.402563 1.252954 15 1 0 -0.094637 -2.427247 -0.942117 16 1 0 -1.398453 -0.505281 -1.610568 17 1 0 0.030438 1.600087 -1.270607 18 1 0 -1.268124 0.508155 1.275487 19 1 0 3.172629 0.818488 0.053328 20 1 0 0.952333 3.011782 0.364646 21 1 0 2.094079 -2.253547 0.395817 22 1 0 -2.362225 1.814825 -0.945355 23 1 0 0.078650 -1.396222 1.680520 24 1 0 -2.273934 -1.801372 0.703202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0717660 0.9473289 0.5557793 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.5440385103 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) = -687.135539541 A.U. after 12 cycles Convg = 0.6406D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003033477 RMS 0.000675839 Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00344 0.00473 0.00561 0.00758 Eigenvalues --- 0.01130 0.01317 0.01343 0.01714 0.02070 Eigenvalues --- 0.02290 0.04165 0.04180 0.04291 0.04709 Eigenvalues --- 0.04745 0.05055 0.05422 0.05665 0.05793 Eigenvalues --- 0.05932 0.06466 0.06929 0.07011 0.07205 Eigenvalues --- 0.07554 0.07664 0.10588 0.11289 0.12040 Eigenvalues --- 0.15858 0.15952 0.16065 0.16118 0.16474 Eigenvalues --- 0.16675 0.17433 0.17726 0.18308 0.18681 Eigenvalues --- 0.19383 0.20666 0.26057 0.26167 0.26655 Eigenvalues --- 0.27276 0.27656 0.28993 0.33948 0.34295 Eigenvalues --- 0.34382 0.34398 0.34490 0.34614 0.40572 Eigenvalues --- 0.41203 0.41259 0.41539 0.42920 0.44732 Eigenvalues --- 0.51088 0.51329 0.51378 0.51459 0.51534 Eigenvalues --- 0.516731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.945 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.22152 -0.22152 Cosine: 0.945 > 0.500 Length: 1.058 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03623934 RMS(Int)= 0.01478564 Iteration 2 RMS(Cart)= 0.01421526 RMS(Int)= 0.00074231 Iteration 3 RMS(Cart)= 0.00071012 RMS(Int)= 0.00007650 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00007650 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007650 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89415 -0.00022 0.00010 0.00107 0.00111 2.89526 R2 2.89122 0.00099 0.00066 0.00127 0.00196 2.89319 R3 2.69238 0.00003 -0.00121 -0.00247 -0.00368 2.68869 R4 2.07804 -0.00046 -0.00030 -0.00265 -0.00296 2.07509 R5 2.88956 -0.00037 -0.00024 0.00059 0.00029 2.88985 R6 2.68756 -0.00110 -0.00145 -0.00549 -0.00694 2.68062 R7 2.08709 0.00047 0.00065 0.00311 0.00376 2.09085 R8 2.91551 0.00105 0.00052 0.00216 0.00273 2.91824 R9 2.72395 0.00053 -0.00219 -0.00163 -0.00382 2.72013 R10 2.07032 -0.00082 0.00026 -0.00151 -0.00125 2.06907 R11 2.93124 0.00043 0.00209 0.00452 0.00667 2.93791 R12 2.66405 0.00224 -0.00360 0.00144 -0.00216 2.66189 R13 2.07797 -0.00042 0.00005 -0.00039 -0.00034 2.07763 R14 2.89973 0.00021 0.00002 0.00258 0.00257 2.90229 R15 2.67188 0.00024 -0.00118 -0.00289 -0.00407 2.66781 R16 2.09389 -0.00009 0.00008 0.00065 0.00073 2.09462 R17 2.66817 0.00033 -0.00123 -0.00234 -0.00358 2.66459 R18 2.07524 0.00069 0.00004 0.00219 0.00223 2.07747 R19 1.83550 0.00044 0.00036 0.00132 0.00168 1.83718 R20 1.83788 0.00012 0.00041 0.00083 0.00123 1.83912 R21 1.83526 0.00102 0.00051 0.00320 0.00371 1.83897 R22 1.83451 -0.00008 0.00014 -0.00008 0.00006 1.83457 R23 1.83610 0.00021 0.00052 0.00087 0.00138 1.83748 R24 1.83796 0.00031 -0.00099 -0.00063 -0.00161 1.83634 A1 1.94835 -0.00038 -0.00007 -0.00672 -0.00702 1.94133 A2 1.88935 0.00133 0.00278 0.01646 0.01939 1.90874 A3 1.88617 -0.00012 0.00035 0.00289 0.00331 1.88947 A4 1.96042 -0.00079 -0.00197 -0.00647 -0.00835 1.95206 A5 1.88359 0.00079 0.00021 0.00938 0.00961 1.89320 A6 1.89395 -0.00085 -0.00127 -0.01579 -0.01714 1.87681 A7 1.96368 0.00023 -0.00325 -0.00228 -0.00591 1.95777 A8 1.94023 -0.00058 0.00116 -0.00114 0.00019 1.94042 A9 1.89765 0.00022 0.00009 0.00121 0.00131 1.89897 A10 1.86685 0.00053 0.00209 0.00747 0.00970 1.87655 A11 1.88339 -0.00026 -0.00088 -0.00279 -0.00359 1.87980 A12 1.91074 -0.00015 0.00085 -0.00257 -0.00179 1.90896 A13 1.97051 0.00040 0.00191 -0.00175 0.00005 1.97055 A14 1.94554 -0.00193 -0.00107 -0.01400 -0.01501 1.93053 A15 1.91309 0.00022 -0.00241 0.00204 -0.00034 1.91275 A16 1.92636 0.00163 -0.00023 0.00645 0.00618 1.93254 A17 1.89147 -0.00051 0.00077 0.00471 0.00554 1.89701 A18 1.80920 0.00019 0.00094 0.00351 0.00437 1.81357 A19 1.96974 -0.00081 0.00158 -0.00728 -0.00592 1.96382 A20 1.91088 0.00072 -0.00021 0.01103 0.01091 1.92179 A21 1.88946 0.00014 0.00012 -0.00607 -0.00599 1.88347 A22 1.96102 0.00048 -0.00222 0.00814 0.00597 1.96699 A23 1.87891 0.00006 0.00134 -0.00670 -0.00537 1.87353 A24 1.84818 -0.00061 -0.00063 0.00037 -0.00026 1.84792 A25 1.92950 0.00010 -0.00594 -0.00600 -0.01223 1.91727 A26 1.92719 0.00013 0.00152 0.00400 0.00566 1.93285 A27 1.87753 0.00011 0.00175 0.00111 0.00284 1.88037 A28 1.90697 -0.00018 0.00202 0.00366 0.00585 1.91282 A29 1.89647 -0.00012 0.00026 -0.00303 -0.00275 1.89371 A30 1.92587 -0.00004 0.00034 0.00005 0.00032 1.92619 A31 1.92556 0.00047 0.00105 -0.00183 -0.00098 1.92459 A32 1.94853 -0.00014 -0.00059 0.00095 0.00044 1.94898 A33 1.90291 0.00009 -0.00137 0.00013 -0.00121 1.90170 A34 1.96988 -0.00013 0.00128 0.00243 0.00379 1.97367 A35 1.88806 -0.00024 -0.00064 -0.00023 -0.00083 1.88722 A36 1.82434 -0.00007 0.00010 -0.00150 -0.00144 1.82289 A37 1.86415 -0.00091 -0.00050 -0.00488 -0.00538 1.85877 A38 1.84237 -0.00012 -0.00010 -0.00126 -0.00136 1.84101 A39 1.87315 -0.00242 -0.00212 -0.02071 -0.02283 1.85033 A40 1.88895 -0.00000 -0.00029 0.00181 0.00152 1.89047 A41 1.89681 -0.00013 -0.00039 0.00095 0.00057 1.89738 A42 1.83899 0.00303 -0.00338 0.02448 0.02110 1.86009 D1 -0.94353 -0.00013 -0.00979 -0.01468 -0.02441 -0.96794 D2 -3.03692 -0.00056 -0.01107 -0.02189 -0.03292 -3.06984 D3 1.14166 -0.00016 -0.01289 -0.01877 -0.03168 1.10998 D4 -3.10998 0.00018 -0.00920 -0.01357 -0.02271 -3.13269 D5 1.07982 -0.00025 -0.01048 -0.02078 -0.03122 1.04860 D6 -1.02479 0.00015 -0.01230 -0.01766 -0.02998 -1.05477 D7 1.12518 0.00054 -0.00936 -0.00531 -0.01470 1.11048 D8 -0.96821 0.00010 -0.01064 -0.01252 -0.02321 -0.99142 D9 -3.07282 0.00051 -0.01246 -0.00941 -0.02197 -3.09479 D10 0.86630 0.00021 -0.00518 0.01561 0.01033 0.87662 D11 -1.31376 -0.00075 -0.00552 0.01942 0.01383 -1.29992 D12 2.97668 -0.00002 -0.00461 0.02189 0.01719 2.99386 D13 2.99223 0.00109 -0.00304 0.02743 0.02436 3.01659 D14 0.81218 0.00013 -0.00338 0.03125 0.02787 0.84005 D15 -1.18057 0.00086 -0.00247 0.03371 0.03122 -1.14935 D16 -1.20395 0.00008 -0.00570 0.01011 0.00438 -1.19957 D17 2.89919 -0.00088 -0.00603 0.01392 0.00789 2.90707 D18 0.90643 -0.00015 -0.00512 0.01638 0.01124 0.91767 D19 1.94664 -0.00150 -0.04730 -0.24835 -0.29569 1.65095 D20 -0.21257 -0.00144 -0.04788 -0.24721 -0.29491 -0.50748 D21 -2.29352 -0.00137 -0.04606 -0.24450 -0.29071 -2.58423 D22 1.01318 0.00017 0.01573 0.01207 0.02769 1.04087 D23 3.12557 0.00010 0.01537 0.01535 0.03065 -3.12696 D24 -1.05505 0.00020 0.01772 0.01845 0.03617 -1.01889 D25 -3.13464 -0.00004 0.01661 0.01433 0.03085 -3.10379 D26 -1.02224 -0.00011 0.01624 0.01761 0.03381 -0.98843 D27 1.08032 -0.00001 0.01860 0.02071 0.03933 1.11965 D28 -1.08028 -0.00006 0.01824 0.01381 0.03200 -1.04828 D29 1.03211 -0.00014 0.01788 0.01709 0.03496 1.06708 D30 3.13467 -0.00004 0.02024 0.02019 0.04048 -3.10803 D31 -1.03218 0.00080 0.02576 0.09351 0.11915 -0.91303 D32 3.10103 0.00052 0.02768 0.09209 0.11990 -3.06225 D33 1.06469 0.00061 0.02715 0.09261 0.11974 1.18443 D34 -0.87522 0.00021 0.01333 -0.01354 -0.00021 -0.87543 D35 -3.07343 -0.00038 0.01523 -0.02742 -0.01217 -3.08560 D36 1.20264 -0.00011 0.01603 -0.03039 -0.01434 1.18831 D37 1.31522 -0.00076 0.01319 -0.02835 -0.01520 1.30002 D38 -0.88298 -0.00135 0.01509 -0.04222 -0.02716 -0.91015 D39 -2.89009 -0.00109 0.01589 -0.04519 -0.02934 -2.91943 D40 -2.99786 0.00003 0.01460 -0.01829 -0.00370 -3.00156 D41 1.08712 -0.00056 0.01650 -0.03217 -0.01567 1.07146 D42 -0.91999 -0.00030 0.01729 -0.03513 -0.01784 -0.93783 D43 0.96303 0.00033 0.02927 0.01958 0.04880 1.01184 D44 -1.24147 0.00001 0.02774 0.02747 0.05529 -1.18618 D45 3.01946 -0.00023 0.02646 0.01725 0.04368 3.06314 D46 0.93018 -0.00038 -0.00484 0.01052 0.00564 0.93582 D47 3.13550 -0.00030 -0.00280 0.01302 0.01020 -3.13748 D48 -1.14090 -0.00041 -0.00385 0.01181 0.00797 -1.13293 D49 3.10118 0.00033 -0.00562 0.02602 0.02036 3.12153 D50 -0.97668 0.00041 -0.00359 0.02852 0.02492 -0.95176 D51 1.03010 0.00030 -0.00464 0.02731 0.02269 1.05279 D52 -1.15380 -0.00011 -0.00680 0.02689 0.02004 -1.13375 D53 1.05153 -0.00003 -0.00477 0.02939 0.02461 1.07613 D54 3.05831 -0.00014 -0.00581 0.02818 0.02238 3.08069 D55 0.86743 -0.00109 0.03410 0.08296 0.11704 0.98448 D56 -1.33575 -0.00094 0.03383 0.07799 0.11184 -1.22391 D57 2.90084 -0.00089 0.03379 0.08151 0.11530 3.01614 D58 -0.98876 -0.00011 -0.00872 -0.00998 -0.01862 -1.00738 D59 3.10113 -0.00019 -0.00972 -0.01164 -0.02132 3.07980 D60 1.09137 0.00012 -0.01016 -0.01102 -0.02117 1.07020 D61 -3.11312 -0.00021 -0.00815 -0.01351 -0.02161 -3.13472 D62 0.97677 -0.00029 -0.00915 -0.01517 -0.02431 0.95246 D63 -1.03299 0.00002 -0.00959 -0.01456 -0.02415 -1.05714 D64 1.06791 0.00001 -0.00992 -0.01393 -0.02382 1.04409 D65 -1.12540 -0.00007 -0.01092 -0.01559 -0.02652 -1.15192 D66 -3.13515 0.00024 -0.01136 -0.01498 -0.02637 3.12167 D67 0.86158 -0.00035 -0.02636 -0.07896 -0.10523 0.75635 D68 2.98733 -0.00027 -0.03144 -0.08147 -0.11300 2.87434 D69 -1.21178 -0.00055 -0.02967 -0.08288 -0.11254 -1.32432 D70 -1.35201 0.00003 -0.00282 0.00341 0.00065 -1.35136 D71 0.82886 0.00044 -0.00089 0.00360 0.00266 0.83151 D72 2.87655 0.00004 -0.00095 0.00365 0.00271 2.87926 Item Value Threshold Converged? Maximum Force 0.003033 0.002500 NO RMS Force 0.000676 0.001667 YES Maximum Displacement 0.321643 0.010000 NO RMS Displacement 0.045857 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532104 0.000000 3 C 1.531008 2.527868 0.000000 4 C 2.563020 2.946649 1.544267 0.000000 5 C 2.540540 1.529243 2.974091 2.535796 0.000000 6 C 2.989879 2.508484 2.576958 1.554676 1.535827 7 O 2.435130 1.418524 3.782388 4.253600 2.378391 8 O 3.781645 2.420939 4.284704 3.777154 1.411745 9 O 1.422796 2.411879 2.447327 3.818217 3.777616 10 O 4.316305 3.778545 3.821281 2.454393 2.458672 11 O 2.442852 3.089697 1.439431 2.455626 3.726362 12 O 3.788311 4.240926 2.421731 1.408610 3.798264 13 H 1.098089 2.146474 2.148286 2.860686 2.792740 14 H 2.159693 1.106431 2.788029 3.292182 2.142871 15 H 2.160331 3.469109 1.094906 2.160385 3.928166 16 H 2.850277 3.356839 2.153610 1.099433 2.779771 17 H 2.745094 2.144762 3.281581 2.752634 1.108425 18 H 3.352444 2.732151 2.850363 2.176272 2.148979 19 H 2.517088 1.934091 3.962796 4.742109 3.217088 20 H 3.876675 2.423194 4.688707 4.434950 1.916690 21 H 1.932713 2.831515 2.383890 3.857618 4.156752 22 H 4.465397 3.981177 4.137523 2.756345 2.541784 23 H 2.597602 2.727176 1.978751 2.686335 3.354776 24 H 3.939914 4.309408 2.527822 1.925997 4.051863 6 7 8 9 10 6 C 0.000000 7 O 3.736504 0.000000 8 O 2.409603 2.764345 0.000000 9 O 4.278983 2.848153 4.832640 0.000000 10 O 1.410040 4.832761 2.831235 5.655852 0.000000 11 O 3.139805 4.375293 4.792204 2.788262 4.388324 12 O 2.468086 5.602848 4.873863 4.862766 2.878950 13 H 3.403052 2.651812 4.075947 2.042424 4.545796 14 H 2.716070 2.068276 2.665969 2.661408 4.009607 15 H 3.505839 4.578367 5.292151 2.754390 4.604384 16 H 2.155214 4.455092 4.064638 4.174514 2.699552 17 H 2.160509 2.638412 2.076202 4.050923 2.762943 18 H 1.099348 4.008313 2.650276 4.416122 1.992508 19 H 4.430134 0.972192 3.672951 2.402858 5.635107 20 H 3.220589 2.238507 0.973218 4.741296 3.772571 21 H 4.378309 3.508885 5.180146 0.973143 5.778371 22 H 1.947063 4.863110 2.944786 5.867523 0.970812 23 H 2.847899 4.012050 4.202880 2.984063 4.116641 24 H 2.690927 5.722465 5.019417 4.841408 3.246548 11 12 13 14 15 11 O 0.000000 12 O 2.796091 0.000000 13 H 3.364653 4.139856 0.000000 14 H 2.796988 4.368507 3.058055 0.000000 15 H 2.007117 2.678303 2.426515 3.808027 0.000000 16 H 3.372752 2.010058 2.710294 3.980818 2.423678 17 H 4.347650 4.067871 2.540183 3.050385 4.026108 18 H 2.874804 2.731469 4.035707 2.473452 3.857732 19 H 4.412381 6.047503 2.810572 2.340022 4.648469 20 H 5.208335 5.637359 4.113492 2.728768 5.669945 21 H 2.211970 4.685469 2.778941 2.731734 2.680497 22 H 4.956231 3.338605 4.460709 4.442438 4.821556 23 H 0.972353 3.147917 3.630017 2.145060 2.826268 24 H 2.361158 0.971752 4.516000 4.190062 2.898958 16 17 18 19 20 16 H 0.000000 17 H 2.538727 0.000000 18 H 3.062092 3.060023 0.000000 19 H 4.993832 3.490478 4.600569 0.000000 20 H 4.665646 2.390835 3.441236 3.136151 0.000000 21 H 4.415353 4.604869 4.311069 3.082397 5.191191 22 H 2.606646 2.444512 2.799185 5.718587 3.797021 23 H 3.695452 4.175958 2.319354 4.110383 4.613017 24 H 2.808332 4.544414 2.550839 6.093582 5.773514 21 22 23 24 21 H 0.000000 22 H 6.132085 0.000000 23 H 2.448209 4.776561 0.000000 24 H 4.487064 3.904714 2.622805 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 1.253347 -0.759956 -0.557884 2 6 0 1.236309 0.590027 0.166407 3 6 0 -0.028936 -1.551103 -0.286179 4 6 0 -1.309213 -0.722017 -0.527568 5 6 0 0.003539 1.421293 -0.191168 6 6 0 -1.271189 0.655350 0.192453 7 8 0 2.380979 1.361450 -0.160467 8 8 0 0.027928 2.664720 0.476903 9 8 0 2.414977 -1.486467 -0.174291 10 8 0 -2.450050 1.394659 -0.035408 11 8 0 -0.016935 -2.093216 1.047211 12 8 0 -2.447756 -1.480080 -0.191053 13 1 0 1.323119 -0.570434 -1.637241 14 1 0 1.215083 0.408975 1.257718 15 1 0 -0.057567 -2.436291 -0.929950 16 1 0 -1.386634 -0.525800 -1.606576 17 1 0 0.005587 1.573267 -1.289123 18 1 0 -1.256948 0.490008 1.279203 19 1 0 3.152756 0.793410 0.003391 20 1 0 0.943724 2.984363 0.397531 21 1 0 2.140251 -2.064476 0.558811 22 1 0 -2.403417 1.776117 -0.926919 23 1 0 0.080659 -1.361805 1.680446 24 1 0 -2.332898 -1.757426 0.733170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0758697 0.9457416 0.5562091 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 837.0000455783 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) = -687.136462173 A.U. after 12 cycles Convg = 0.6518D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002392699 RMS 0.000563229 Step number 15 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= 6.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00241 0.00311 0.00499 0.00678 0.00762 Eigenvalues --- 0.01052 0.01338 0.01369 0.01616 0.02067 Eigenvalues --- 0.02189 0.04138 0.04164 0.04289 0.04688 Eigenvalues --- 0.04765 0.05083 0.05441 0.05696 0.05794 Eigenvalues --- 0.05933 0.06462 0.06890 0.06967 0.07166 Eigenvalues --- 0.07515 0.07654 0.10498 0.11169 0.11977 Eigenvalues --- 0.15569 0.15886 0.16021 0.16124 0.16458 Eigenvalues --- 0.16678 0.16933 0.17629 0.18325 0.18445 Eigenvalues --- 0.19406 0.20620 0.26047 0.26144 0.26564 Eigenvalues --- 0.27297 0.27624 0.28989 0.33910 0.34282 Eigenvalues --- 0.34373 0.34402 0.34476 0.34552 0.40862 Eigenvalues --- 0.41163 0.41257 0.41538 0.42909 0.44433 Eigenvalues --- 0.51072 0.51335 0.51378 0.51426 0.51553 Eigenvalues --- 0.516721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.87172 -0.30732 0.06797 0.09873 -0.21567 DIIS coeff's: 0.48458 Cosine: 0.630 > 0.500 Length: 1.792 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.05204167 RMS(Int)= 0.01032459 Iteration 2 RMS(Cart)= 0.00942298 RMS(Int)= 0.00029383 Iteration 3 RMS(Cart)= 0.00028594 RMS(Int)= 0.00005304 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89526 -0.00028 -0.00588 0.00084 -0.00503 2.89022 R2 2.89319 0.00143 0.00289 0.00161 0.00441 2.89760 R3 2.68869 0.00034 0.00364 -0.00146 0.00219 2.69088 R4 2.07509 -0.00049 0.00319 -0.00184 0.00135 2.07643 R5 2.88985 -0.00069 -0.00213 0.00095 -0.00115 2.88870 R6 2.68062 0.00010 0.00359 -0.00066 0.00293 2.68355 R7 2.09085 0.00024 -0.00248 0.00099 -0.00149 2.08936 R8 2.91824 0.00037 -0.00233 -0.00173 -0.00409 2.91415 R9 2.72013 0.00239 0.00289 -0.00005 0.00284 2.72297 R10 2.06907 -0.00087 0.00010 -0.00042 -0.00032 2.06875 R11 2.93791 -0.00042 -0.00690 0.00230 -0.00461 2.93331 R12 2.66189 0.00136 0.01392 -0.00427 0.00965 2.67154 R13 2.07763 -0.00039 -0.00064 0.00098 0.00035 2.07797 R14 2.90229 -0.00003 -0.00036 0.00210 0.00183 2.90412 R15 2.66781 0.00131 0.00475 -0.00018 0.00457 2.67238 R16 2.09462 -0.00022 -0.00124 0.00005 -0.00120 2.09342 R17 2.66459 0.00131 0.00564 -0.00044 0.00520 2.66979 R18 2.07747 0.00029 -0.00100 0.00051 -0.00049 2.07697 R19 1.83718 0.00035 -0.00060 0.00088 0.00027 1.83745 R20 1.83912 -0.00019 -0.00103 0.00035 -0.00068 1.83844 R21 1.83897 0.00108 -0.00238 0.00182 -0.00057 1.83841 R22 1.83457 -0.00012 0.00001 0.00003 0.00004 1.83461 R23 1.83748 -0.00050 -0.00061 -0.00123 -0.00184 1.83564 R24 1.83634 -0.00004 0.00040 -0.00019 0.00021 1.83655 A1 1.94133 -0.00037 0.00204 -0.00552 -0.00353 1.93780 A2 1.90874 0.00111 -0.01415 0.00843 -0.00581 1.90294 A3 1.88947 -0.00029 0.00070 -0.00443 -0.00374 1.88573 A4 1.95206 -0.00040 0.00570 0.00282 0.00859 1.96065 A5 1.89320 0.00101 -0.00193 0.00953 0.00767 1.90087 A6 1.87681 -0.00108 0.00784 -0.01133 -0.00351 1.87330 A7 1.95777 -0.00008 0.00036 -0.00264 -0.00208 1.95569 A8 1.94042 -0.00019 -0.00158 0.00171 0.00005 1.94048 A9 1.89897 0.00029 -0.00061 0.00250 0.00188 1.90085 A10 1.87655 0.00036 -0.00289 0.00131 -0.00162 1.87493 A11 1.87980 -0.00015 0.00404 -0.00016 0.00383 1.88364 A12 1.90896 -0.00024 0.00083 -0.00287 -0.00202 1.90694 A13 1.97055 -0.00013 -0.00646 -0.00634 -0.01285 1.95770 A14 1.93053 -0.00079 0.00337 0.00463 0.00799 1.93852 A15 1.91275 0.00013 -0.00035 0.00060 0.00030 1.91305 A16 1.93254 0.00101 0.00125 0.00357 0.00486 1.93740 A17 1.89701 -0.00030 0.00026 0.00078 0.00094 1.89795 A18 1.81357 0.00011 0.00269 -0.00301 -0.00031 1.81325 A19 1.96382 -0.00019 0.00050 -0.00076 -0.00014 1.96367 A20 1.92179 0.00028 0.00168 0.00179 0.00336 1.92515 A21 1.88347 0.00024 0.00129 -0.00050 0.00074 1.88421 A22 1.96699 0.00026 -0.00553 -0.00345 -0.00894 1.95805 A23 1.87353 0.00018 -0.00220 0.00420 0.00195 1.87548 A24 1.84792 -0.00081 0.00471 -0.00113 0.00362 1.85154 A25 1.91727 0.00061 0.00904 0.00544 0.01468 1.93195 A26 1.93285 0.00001 -0.00158 -0.00043 -0.00213 1.93072 A27 1.88037 -0.00005 0.00081 -0.00170 -0.00087 1.87950 A28 1.91282 -0.00041 -0.00583 0.00076 -0.00518 1.90764 A29 1.89371 -0.00018 -0.00017 -0.00238 -0.00253 1.89118 A30 1.92619 0.00003 -0.00217 -0.00173 -0.00385 1.92234 A31 1.92459 -0.00004 0.00460 -0.00018 0.00455 1.92914 A32 1.94898 0.00029 -0.00464 0.00347 -0.00121 1.94776 A33 1.90170 0.00027 0.00254 0.00305 0.00565 1.90735 A34 1.97367 -0.00020 -0.00294 -0.00209 -0.00514 1.96853 A35 1.88722 -0.00015 0.00205 -0.00195 0.00012 1.88735 A36 1.82289 -0.00017 -0.00165 -0.00238 -0.00400 1.81889 A37 1.85877 -0.00089 -0.00144 -0.00209 -0.00353 1.85524 A38 1.84101 0.00058 -0.00006 0.00337 0.00331 1.84433 A39 1.85033 -0.00113 0.01432 -0.00325 0.01107 1.86140 A40 1.89047 0.00005 -0.00312 0.00161 -0.00152 1.88896 A41 1.89738 -0.00025 0.00006 0.00064 0.00070 1.89807 A42 1.86009 0.00058 0.00106 0.00029 0.00135 1.86144 D1 -0.96794 -0.00003 0.00223 -0.01307 -0.01085 -0.97879 D2 -3.06984 -0.00031 0.00676 -0.01412 -0.00738 -3.07722 D3 1.10998 -0.00008 0.00712 -0.01325 -0.00613 1.10385 D4 -3.13269 -0.00005 0.00355 -0.01883 -0.01527 3.13522 D5 1.04860 -0.00032 0.00808 -0.01988 -0.01181 1.03680 D6 -1.05477 -0.00009 0.00843 -0.01901 -0.01056 -1.06532 D7 1.11048 0.00080 0.00152 -0.00744 -0.00588 1.10459 D8 -0.99142 0.00052 0.00605 -0.00849 -0.00242 -0.99384 D9 -3.09479 0.00075 0.00640 -0.00762 -0.00117 -3.09596 D10 0.87662 0.00040 0.01372 0.02569 0.03948 0.91610 D11 -1.29992 -0.00022 0.01441 0.02214 0.03659 -1.26333 D12 2.99386 0.00002 0.00942 0.02284 0.03232 3.02619 D13 3.01659 0.00128 0.00091 0.03462 0.03555 3.05214 D14 0.84005 0.00066 0.00159 0.03108 0.03266 0.87271 D15 -1.14935 0.00090 -0.00340 0.03178 0.02839 -1.12096 D16 -1.19957 0.00035 0.01288 0.02842 0.04138 -1.15819 D17 2.90707 -0.00028 0.01357 0.02488 0.03849 2.94556 D18 0.91767 -0.00003 0.00858 0.02558 0.03422 0.95189 D19 1.65095 0.00009 0.27614 -0.01598 0.26005 1.91100 D20 -0.50748 0.00005 0.27984 -0.01691 0.26283 -0.24465 D21 -2.58423 -0.00026 0.27345 -0.02306 0.25060 -2.33363 D22 1.04087 0.00008 -0.02075 -0.00510 -0.02583 1.01504 D23 -3.12696 -0.00002 -0.02314 -0.00084 -0.02396 3.13226 D24 -1.01889 -0.00001 -0.02618 -0.00429 -0.03048 -1.04937 D25 -3.10379 0.00004 -0.02447 -0.00374 -0.02818 -3.13197 D26 -0.98843 -0.00006 -0.02686 0.00052 -0.02632 -1.01474 D27 1.11965 -0.00005 -0.02990 -0.00293 -0.03284 1.08681 D28 -1.04828 -0.00013 -0.02291 -0.00651 -0.02940 -1.07768 D29 1.06708 -0.00023 -0.02530 -0.00225 -0.02753 1.03954 D30 -3.10803 -0.00022 -0.02834 -0.00569 -0.03405 3.14110 D31 -0.91303 0.00032 -0.02482 0.03187 0.00711 -0.90592 D32 -3.06225 0.00030 -0.02239 0.03320 0.01075 -3.05150 D33 1.18443 0.00041 -0.02604 0.03419 0.00817 1.19260 D34 -0.87543 -0.00038 -0.01042 -0.01883 -0.02918 -0.90461 D35 -3.08560 -0.00079 -0.00482 -0.01509 -0.01987 -3.10547 D36 1.18831 -0.00011 -0.01203 -0.01442 -0.02639 1.16192 D37 1.30002 -0.00074 -0.00989 -0.01471 -0.02458 1.27544 D38 -0.91015 -0.00115 -0.00429 -0.01098 -0.01527 -0.92542 D39 -2.91943 -0.00047 -0.01150 -0.01031 -0.02179 -2.94122 D40 -3.00156 -0.00024 -0.00591 -0.01596 -0.02182 -3.02338 D41 1.07146 -0.00065 -0.00031 -0.01222 -0.01251 1.05895 D42 -0.93783 0.00003 -0.00751 -0.01155 -0.01902 -0.95685 D43 1.01184 0.00053 0.10991 0.00583 0.11577 1.12761 D44 -1.18618 0.00054 0.11499 0.00801 0.12297 -1.06321 D45 3.06314 0.00036 0.11270 0.00708 0.11977 -3.10027 D46 0.93582 -0.00009 -0.00581 -0.00194 -0.00772 0.92810 D47 -3.13748 -0.00017 -0.00971 -0.00221 -0.01189 3.13382 D48 -1.13293 -0.00005 -0.01273 -0.00132 -0.01406 -1.14698 D49 3.12153 0.00034 -0.00762 -0.00290 -0.01045 3.11108 D50 -0.95176 0.00027 -0.01151 -0.00317 -0.01462 -0.96639 D51 1.05279 0.00038 -0.01454 -0.00228 -0.01680 1.03599 D52 -1.13375 -0.00039 -0.00624 -0.00359 -0.00980 -1.14355 D53 1.07613 -0.00047 -0.01014 -0.00385 -0.01397 1.06216 D54 3.08069 -0.00035 -0.01316 -0.00296 -0.01614 3.06455 D55 0.98448 -0.00118 -0.24766 0.02065 -0.22705 0.75743 D56 -1.22391 -0.00134 -0.24551 0.02288 -0.22268 -1.44658 D57 3.01614 -0.00120 -0.24289 0.02034 -0.22247 2.79366 D58 -1.00738 0.00002 0.02055 0.01328 0.03380 -0.97358 D59 3.07980 -0.00018 0.02533 0.01041 0.03573 3.11554 D60 1.07020 0.00023 0.02771 0.01570 0.04340 1.11361 D61 -3.13472 -0.00012 0.02057 0.00982 0.03035 -3.10438 D62 0.95246 -0.00032 0.02534 0.00695 0.03228 0.98474 D63 -1.05714 0.00009 0.02773 0.01225 0.03995 -1.01719 D64 1.04409 0.00020 0.02671 0.01293 0.03962 1.08371 D65 -1.15192 -0.00000 0.03149 0.01005 0.04155 -1.11036 D66 3.12167 0.00041 0.03387 0.01535 0.04923 -3.11229 D67 0.75635 0.00016 0.03662 -0.00273 0.03385 0.79020 D68 2.87434 0.00066 0.04304 0.00429 0.04740 2.92173 D69 -1.32432 0.00020 0.03797 0.00077 0.03873 -1.28559 D70 -1.35136 0.00032 0.02118 0.01539 0.03655 -1.31481 D71 0.83151 0.00034 0.02138 0.01628 0.03766 0.86918 D72 2.87926 -0.00004 0.02135 0.01143 0.03279 2.91205 Item Value Threshold Converged? Maximum Force 0.002393 0.002500 YES RMS Force 0.000563 0.001667 YES Maximum Displacement 0.284502 0.010000 NO RMS Displacement 0.058729 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529441 0.000000 3 C 1.533342 2.524544 0.000000 4 C 2.552178 2.948150 1.542101 0.000000 5 C 2.536049 1.528633 2.972230 2.538595 0.000000 6 C 2.987772 2.521638 2.573008 1.552238 1.536795 7 O 2.434194 1.420072 3.782390 4.251239 2.377701 8 O 3.778677 2.420604 4.273597 3.777227 1.414163 9 O 1.423953 2.405635 2.457315 3.818059 3.771830 10 O 4.306398 3.788364 3.819359 2.453551 2.457571 11 O 2.452747 3.073244 1.440932 2.459136 3.701485 12 O 3.788900 4.249083 2.426843 1.413715 3.800277 13 H 1.098802 2.141883 2.156537 2.834961 2.782086 14 H 2.158176 1.105644 2.781789 3.306864 2.144642 15 H 2.162475 3.467930 1.094737 2.159058 3.936497 16 H 2.824811 3.351173 2.152406 1.099617 2.789664 17 H 2.753875 2.143111 3.309011 2.773644 1.107791 18 H 3.378691 2.769330 2.857998 2.178124 2.149723 19 H 2.510971 1.933133 3.957290 4.734824 3.214800 20 H 3.890482 2.438433 4.694176 4.441918 1.920832 21 H 1.941112 2.950377 2.353391 3.857603 4.249866 22 H 4.436122 3.984185 4.119047 2.737455 2.552507 23 H 2.659881 2.754536 1.979842 2.636047 3.313987 24 H 3.892094 4.335018 2.441848 1.931465 4.117445 6 7 8 9 10 6 C 0.000000 7 O 3.746044 0.000000 8 O 2.407942 2.776073 0.000000 9 O 4.289651 2.834639 4.826128 0.000000 10 O 1.412791 4.833829 2.839832 5.659875 0.000000 11 O 3.127387 4.365887 4.743546 2.826177 4.387567 12 O 2.462817 5.608092 4.867355 4.880272 2.876961 13 H 3.381548 2.648359 4.074966 2.041386 4.505803 14 H 2.749389 2.067568 2.655240 2.659847 4.049472 15 H 3.503473 4.581577 5.292425 2.753184 4.602890 16 H 2.154692 4.441159 4.081469 4.150472 2.693368 17 H 2.158994 2.620143 2.075083 4.049620 2.739340 18 H 1.099087 4.045198 2.629011 4.465568 1.991626 19 H 4.440356 0.972338 3.683315 2.381601 5.638066 20 H 3.225940 2.265314 0.972859 4.751177 3.772769 21 H 4.469039 3.623839 5.308569 0.972843 5.860398 22 H 1.948490 4.857785 2.991639 5.845356 0.970834 23 H 2.781397 4.061656 4.132458 3.116540 4.048198 24 H 2.791478 5.745618 5.107710 4.788980 3.398430 11 12 13 14 15 11 O 0.000000 12 O 2.814238 0.000000 13 H 3.380281 4.124838 0.000000 14 H 2.772022 4.391801 3.055063 0.000000 15 H 2.008031 2.678006 2.448206 3.796882 0.000000 16 H 3.377911 2.017223 2.664430 3.987661 2.430100 17 H 4.352810 4.087804 2.541662 3.050462 4.071981 18 H 2.870591 2.720940 4.041747 2.537806 3.860109 19 H 4.407137 6.050893 2.802547 2.339846 4.640335 20 H 5.182661 5.640561 4.126474 2.734533 5.685805 21 H 2.285982 4.688051 2.727832 2.914769 2.534395 22 H 4.941747 3.318429 4.397619 4.474494 4.802938 23 H 0.971381 3.082847 3.677352 2.180584 2.827221 24 H 2.293443 0.971860 4.448551 4.244957 2.742093 16 17 18 19 20 16 H 0.000000 17 H 2.568932 0.000000 18 H 3.063812 3.058591 0.000000 19 H 4.969072 3.472666 4.646215 0.000000 20 H 4.679451 2.376556 3.444767 3.164618 0.000000 21 H 4.357268 4.661906 4.478433 3.192643 5.347268 22 H 2.578300 2.423840 2.800803 5.708505 3.821032 23 H 3.655891 4.160019 2.253621 4.190680 4.589767 24 H 2.796517 4.607434 2.676021 6.093921 5.859447 21 22 23 24 21 H 0.000000 22 H 6.167757 0.000000 23 H 2.713828 4.707215 0.000000 24 H 4.427516 4.012213 2.541558 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 1.243607 -0.766297 -0.556511 2 6 0 1.245825 0.580425 0.168420 3 6 0 -0.038458 -1.551429 -0.254825 4 6 0 -1.307943 -0.718870 -0.525617 5 6 0 0.014977 1.419255 -0.175231 6 6 0 -1.274436 0.662789 0.181021 7 8 0 2.391549 1.346007 -0.174808 8 8 0 0.041600 2.650649 0.519620 9 8 0 2.417396 -1.488418 -0.198178 10 8 0 -2.441036 1.412905 -0.087958 11 8 0 -0.030656 -2.057400 1.094329 12 8 0 -2.462799 -1.462152 -0.190310 13 1 0 1.296078 -0.571494 -1.636634 14 1 0 1.241031 0.400184 1.259264 15 1 0 -0.070897 -2.453816 -0.873772 16 1 0 -1.367940 -0.534446 -1.607997 17 1 0 0.023941 1.597879 -1.268489 18 1 0 -1.294191 0.514170 1.269834 19 1 0 3.159727 0.768160 -0.028401 20 1 0 0.949225 2.987320 0.423055 21 1 0 2.128919 -2.227864 0.364337 22 1 0 -2.379066 1.756427 -0.993867 23 1 0 -0.040121 -1.305887 1.709731 24 1 0 -2.276571 -1.898602 0.657831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0780891 0.9399933 0.5573128 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.4894382101 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -687.135937924 A.U. after 12 cycles Convg = 0.6276D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002593065 RMS 0.000531295 Step number 16 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= 6.65D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00298 0.00373 0.00484 0.00648 0.00883 Eigenvalues --- 0.01022 0.01272 0.01361 0.01515 0.02058 Eigenvalues --- 0.02128 0.04124 0.04182 0.04311 0.04744 Eigenvalues --- 0.04778 0.05090 0.05285 0.05674 0.05881 Eigenvalues --- 0.05930 0.06354 0.06949 0.07004 0.07184 Eigenvalues --- 0.07484 0.07635 0.10512 0.10912 0.11796 Eigenvalues --- 0.15832 0.15948 0.16026 0.16122 0.16514 Eigenvalues --- 0.16679 0.17082 0.17556 0.18293 0.18394 Eigenvalues --- 0.20217 0.20724 0.26042 0.26094 0.26515 Eigenvalues --- 0.27302 0.27801 0.29016 0.33669 0.34301 Eigenvalues --- 0.34347 0.34401 0.34482 0.34522 0.39720 Eigenvalues --- 0.41217 0.41333 0.41374 0.43004 0.44442 Eigenvalues --- 0.51103 0.51343 0.51354 0.51429 0.51522 Eigenvalues --- 0.516821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.465 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.57178 1.02461 -0.83064 0.05851 0.13734 DIIS coeff's: 0.03840 Cosine: 0.790 > 0.620 Length: 1.057 GDIIS step was calculated using 6 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03033286 RMS(Int)= 0.01038552 Iteration 2 RMS(Cart)= 0.01003042 RMS(Int)= 0.00038819 Iteration 3 RMS(Cart)= 0.00035680 RMS(Int)= 0.00010308 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00010308 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89022 0.00023 0.00180 0.00119 0.00301 2.89324 R2 2.89760 -0.00083 -0.00216 0.00287 0.00061 2.89820 R3 2.69088 0.00124 -0.00073 0.00123 0.00050 2.69138 R4 2.07643 0.00010 -0.00160 -0.00131 -0.00291 2.07353 R5 2.88870 -0.00020 0.00006 -0.00111 -0.00098 2.88772 R6 2.68355 -0.00003 -0.00318 0.00095 -0.00223 2.68131 R7 2.08936 -0.00014 0.00173 0.00036 0.00210 2.09146 R8 2.91415 -0.00048 0.00222 -0.00366 -0.00151 2.91264 R9 2.72297 -0.00053 0.00146 0.00003 0.00149 2.72445 R10 2.06875 -0.00020 -0.00176 -0.00034 -0.00210 2.06665 R11 2.93331 0.00062 0.00332 -0.00136 0.00194 2.93524 R12 2.67154 -0.00139 -0.00101 -0.00180 -0.00281 2.66872 R13 2.07797 -0.00037 -0.00166 0.00086 -0.00080 2.07717 R14 2.90412 -0.00030 0.00004 0.00077 0.00093 2.90505 R15 2.67238 0.00011 -0.00197 0.00195 -0.00003 2.67235 R16 2.09342 0.00010 0.00066 -0.00042 0.00024 2.09366 R17 2.66979 -0.00042 -0.00187 0.00083 -0.00104 2.66875 R18 2.07697 0.00011 0.00181 -0.00059 0.00122 2.07819 R19 1.83745 0.00018 0.00025 0.00109 0.00135 1.83880 R20 1.83844 -0.00008 0.00027 -0.00003 0.00024 1.83868 R21 1.83841 -0.00042 0.00152 0.00142 0.00294 1.84135 R22 1.83461 0.00005 -0.00029 0.00033 0.00005 1.83466 R23 1.83564 -0.00001 0.00109 -0.00145 -0.00037 1.83528 R24 1.83655 0.00072 0.00072 -0.00115 -0.00043 1.83612 A1 1.93780 0.00051 -0.00397 0.00319 -0.00056 1.93724 A2 1.90294 -0.00053 0.00968 0.00357 0.01309 1.91603 A3 1.88573 0.00015 0.00429 -0.00349 0.00085 1.88658 A4 1.96065 0.00005 -0.00565 0.00032 -0.00534 1.95530 A5 1.90087 -0.00081 0.00268 0.00434 0.00695 1.90782 A6 1.87330 0.00063 -0.00697 -0.00851 -0.01535 1.85795 A7 1.95569 -0.00015 0.00132 -0.00079 0.00099 1.95668 A8 1.94048 0.00014 -0.00141 0.00143 -0.00021 1.94026 A9 1.90085 -0.00000 -0.00031 0.00296 0.00263 1.90348 A10 1.87493 0.00003 0.00300 0.00210 0.00495 1.87988 A11 1.88364 0.00010 -0.00240 -0.00105 -0.00357 1.88007 A12 1.90694 -0.00013 -0.00029 -0.00491 -0.00511 1.90183 A13 1.95770 -0.00009 0.00227 -0.00056 0.00182 1.95952 A14 1.93852 -0.00053 -0.01388 0.00674 -0.00718 1.93134 A15 1.91305 0.00042 0.00487 -0.00281 0.00208 1.91513 A16 1.93740 0.00093 0.00283 0.00507 0.00786 1.94526 A17 1.89795 -0.00009 0.00256 -0.00193 0.00055 1.89850 A18 1.81325 -0.00068 0.00174 -0.00729 -0.00557 1.80768 A19 1.96367 0.00007 -0.00615 0.00418 -0.00174 1.96193 A20 1.92515 -0.00072 0.00340 0.00127 0.00457 1.92972 A21 1.88421 0.00025 -0.00093 -0.00092 -0.00190 1.88231 A22 1.95805 0.00082 0.01548 -0.00822 0.00715 1.96520 A23 1.87548 -0.00017 -0.00508 0.00431 -0.00092 1.87456 A24 1.85154 -0.00027 -0.00767 -0.00056 -0.00817 1.84337 A25 1.93195 -0.00012 -0.00516 0.00357 -0.00121 1.93074 A26 1.93072 -0.00000 0.00275 -0.00091 0.00163 1.93235 A27 1.87950 0.00011 -0.00044 0.00120 0.00076 1.88026 A28 1.90764 -0.00002 0.00218 -0.00083 0.00114 1.90878 A29 1.89118 -0.00005 -0.00157 -0.00056 -0.00214 1.88905 A30 1.92234 0.00008 0.00206 -0.00246 -0.00029 1.92205 A31 1.92914 -0.00007 -0.00411 -0.00022 -0.00394 1.92520 A32 1.94776 0.00006 0.00222 0.00067 0.00271 1.95047 A33 1.90735 0.00017 -0.00012 0.00361 0.00344 1.91079 A34 1.96853 -0.00006 0.00257 -0.00349 -0.00107 1.96746 A35 1.88735 -0.00003 -0.00011 0.00042 0.00025 1.88759 A36 1.81889 -0.00006 -0.00038 -0.00074 -0.00104 1.81786 A37 1.85524 -0.00016 -0.00248 -0.00189 -0.00437 1.85087 A38 1.84433 -0.00017 -0.00309 0.00535 0.00226 1.84659 A39 1.86140 0.00055 -0.01532 0.00277 -0.01254 1.84886 A40 1.88896 -0.00013 0.00122 0.00003 0.00126 1.89021 A41 1.89807 -0.00009 -0.00037 -0.00009 -0.00046 1.89762 A42 1.86144 -0.00144 0.00847 -0.00284 0.00563 1.86707 D1 -0.97879 0.00017 0.00045 0.00500 0.00542 -0.97337 D2 -3.07722 0.00013 -0.00328 0.00188 -0.00144 -3.07866 D3 1.10385 0.00020 -0.00186 0.00515 0.00333 1.10717 D4 3.13522 0.00012 0.00344 -0.00007 0.00338 3.13860 D5 1.03680 0.00008 -0.00029 -0.00319 -0.00349 1.03331 D6 -1.06532 0.00015 0.00113 0.00008 0.00128 -1.06404 D7 1.10459 -0.00043 0.00409 0.01002 0.01413 1.11873 D8 -0.99384 -0.00046 0.00036 0.00689 0.00727 -0.98657 D9 -3.09596 -0.00040 0.00179 0.01016 0.01204 -3.08392 D10 0.91610 -0.00029 -0.00000 -0.00477 -0.00460 0.91151 D11 -1.26333 -0.00104 0.00534 -0.01618 -0.01080 -1.27413 D12 3.02619 -0.00017 0.00818 -0.00952 -0.00125 3.02493 D13 3.05214 -0.00057 0.00558 0.00241 0.00814 3.06028 D14 0.87271 -0.00132 0.01093 -0.00900 0.00193 0.87464 D15 -1.12096 -0.00045 0.01376 -0.00233 0.01148 -1.10948 D16 -1.15819 -0.00027 -0.00463 -0.00513 -0.00969 -1.16788 D17 2.94556 -0.00103 0.00072 -0.01655 -0.01589 2.92967 D18 0.95189 -0.00015 0.00355 -0.00988 -0.00634 0.94555 D19 1.91100 -0.00229 -0.22417 -0.03840 -0.26245 1.64856 D20 -0.24465 -0.00259 -0.22213 -0.04528 -0.26750 -0.51215 D21 -2.33363 -0.00204 -0.21775 -0.04528 -0.26307 -2.59670 D22 1.01504 -0.00009 0.00694 -0.00453 0.00257 1.01761 D23 3.13226 -0.00020 0.00802 -0.00380 0.00429 3.13655 D24 -1.04937 -0.00004 0.01197 -0.00660 0.00538 -1.04399 D25 -3.13197 0.00001 0.00800 -0.00183 0.00631 -3.12566 D26 -1.01474 -0.00010 0.00908 -0.00110 0.00803 -1.00672 D27 1.08681 0.00007 0.01303 -0.00389 0.00912 1.09593 D28 -1.07768 -0.00007 0.00799 -0.00703 0.00105 -1.07663 D29 1.03954 -0.00017 0.00907 -0.00630 0.00277 1.04231 D30 3.14110 -0.00001 0.01302 -0.00910 0.00386 -3.13823 D31 -0.90592 -0.00008 0.03001 0.02707 0.05722 -0.84869 D32 -3.05150 -0.00001 0.02723 0.02577 0.05282 -2.99868 D33 1.19260 -0.00007 0.02855 0.02845 0.05703 1.24963 D34 -0.90461 0.00029 -0.00774 0.00439 -0.00339 -0.90800 D35 -3.10547 -0.00029 -0.02621 0.01108 -0.01515 -3.12062 D36 1.16192 0.00028 -0.01836 0.01159 -0.00676 1.15515 D37 1.27544 0.00023 -0.02214 0.01672 -0.00544 1.27000 D38 -0.92542 -0.00034 -0.04061 0.02341 -0.01720 -0.94262 D39 -2.94122 0.00023 -0.03275 0.02392 -0.00882 -2.95004 D40 -3.02338 -0.00013 -0.01720 0.00961 -0.00757 -3.03095 D41 1.05895 -0.00071 -0.03567 0.01631 -0.01933 1.03962 D42 -0.95685 -0.00014 -0.02782 0.01681 -0.01095 -0.96780 D43 1.12761 -0.00068 -0.05402 0.04021 -0.01382 1.11379 D44 -1.06321 -0.00087 -0.04878 0.03211 -0.01668 -1.07989 D45 -3.10027 -0.00083 -0.05396 0.03603 -0.01791 -3.11818 D46 0.92810 0.00014 0.01235 -0.00396 0.00848 0.93659 D47 3.13382 0.00005 0.01424 -0.00821 0.00609 3.13991 D48 -1.14698 0.00011 0.01501 -0.00658 0.00844 -1.13854 D49 3.11108 -0.00012 0.02437 -0.00547 0.01897 3.13005 D50 -0.96639 -0.00021 0.02627 -0.00972 0.01657 -0.94981 D51 1.03599 -0.00014 0.02704 -0.00809 0.01893 1.05492 D52 -1.14355 -0.00010 0.02046 -0.00805 0.01242 -1.13113 D53 1.06216 -0.00019 0.02235 -0.01230 0.01003 1.07219 D54 3.06455 -0.00012 0.02313 -0.01067 0.01238 3.07693 D55 0.75743 -0.00013 0.12131 -0.04640 0.07511 0.83254 D56 -1.44658 -0.00029 0.11511 -0.04667 0.06832 -1.37826 D57 2.79366 -0.00036 0.11785 -0.04715 0.07061 2.86428 D58 -0.97358 -0.00020 -0.01238 0.00407 -0.00846 -0.98204 D59 3.11554 -0.00017 -0.01408 0.00602 -0.00814 3.10740 D60 1.11361 -0.00005 -0.01500 0.00860 -0.00643 1.10718 D61 -3.10438 -0.00011 -0.01382 0.00344 -0.01047 -3.11485 D62 0.98474 -0.00008 -0.01551 0.00539 -0.01015 0.97459 D63 -1.01719 0.00004 -0.01643 0.00797 -0.00844 -1.02563 D64 1.08371 -0.00016 -0.01672 0.00724 -0.00951 1.07419 D65 -1.11036 -0.00013 -0.01841 0.00919 -0.00919 -1.11955 D66 -3.11229 -0.00001 -0.01933 0.01177 -0.00749 -3.11978 D67 0.79020 0.00027 -0.03845 0.02491 -0.01367 0.77653 D68 2.92173 0.00011 -0.04172 0.02822 -0.01336 2.90837 D69 -1.28559 0.00009 -0.04099 0.02555 -0.01545 -1.30105 D70 -1.31481 0.00024 -0.01337 0.03003 0.01654 -1.29827 D71 0.86918 0.00015 -0.01509 0.02754 0.01258 0.88176 D72 2.91205 0.00005 -0.01413 0.02586 0.01172 2.92377 Item Value Threshold Converged? Maximum Force 0.002593 0.002500 NO RMS Force 0.000531 0.001667 YES Maximum Displacement 0.287048 0.010000 NO RMS Displacement 0.038338 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531034 0.000000 3 C 1.533664 2.525633 0.000000 4 C 2.553341 2.947787 1.541302 0.000000 5 C 2.537781 1.528113 2.970956 2.536366 0.000000 6 C 2.989645 2.520563 2.571703 1.553263 1.537287 7 O 2.434395 1.418890 3.782289 4.251403 2.380646 8 O 3.781250 2.421520 4.275208 3.777007 1.414149 9 O 1.424219 2.418330 2.453402 3.816336 3.780702 10 O 4.310042 3.786322 3.819311 2.456220 2.456665 11 O 2.447604 3.073775 1.441718 2.465712 3.704152 12 O 3.791058 4.254556 2.428822 1.412226 3.801524 13 H 1.097264 2.142778 2.160803 2.846424 2.790998 14 H 2.162343 1.106755 2.787130 3.308618 2.142327 15 H 2.163451 3.469171 1.093625 2.157946 3.935364 16 H 2.821137 3.343125 2.149973 1.099191 2.779615 17 H 2.753675 2.143324 3.301947 2.763978 1.107919 18 H 3.376497 2.765515 2.855803 2.182046 2.150810 19 H 2.483727 1.929603 3.937359 4.717272 3.212856 20 H 3.891261 2.436622 4.693996 4.441474 1.922470 21 H 1.933831 2.836636 2.390793 3.868255 4.162402 22 H 4.443212 3.988189 4.117356 2.733461 2.557155 23 H 2.646785 2.747149 1.980091 2.651315 3.318289 24 H 3.923123 4.349707 2.479232 1.933825 4.109554 6 7 8 9 10 6 C 0.000000 7 O 3.747256 0.000000 8 O 2.409309 2.777804 0.000000 9 O 4.292986 2.847578 4.839615 0.000000 10 O 1.412242 4.835442 2.834923 5.664111 0.000000 11 O 3.130587 4.361928 4.751825 2.813719 4.391120 12 O 2.468358 5.611840 4.874130 4.879402 2.879441 13 H 3.395536 2.645858 4.080996 2.029185 4.525095 14 H 2.744746 2.063722 2.654989 2.677232 4.041311 15 H 3.502447 4.582425 5.293198 2.744466 4.604451 16 H 2.154584 4.434062 4.071446 4.143619 2.700189 17 H 2.157918 2.629277 2.074964 4.055923 2.740691 18 H 1.099732 4.041621 2.634929 4.464958 1.990847 19 H 4.435495 0.973050 3.697127 2.371313 5.633916 20 H 3.226926 2.265555 0.972986 4.763734 3.771110 21 H 4.402233 3.505089 5.184117 0.974398 5.803144 22 H 1.948865 4.868895 2.992404 5.853725 0.970859 23 H 2.792951 4.047268 4.143487 3.095048 4.061338 24 H 2.768883 5.759846 5.094894 4.826336 3.354016 11 12 13 14 15 11 O 0.000000 12 O 2.835705 0.000000 13 H 3.377605 4.131078 0.000000 14 H 2.777112 4.404713 3.057448 0.000000 15 H 2.003647 2.672551 2.453060 3.801916 0.000000 16 H 3.382059 2.009576 2.672725 3.982865 2.431445 17 H 4.350140 4.075232 2.550500 3.049697 4.065251 18 H 2.872680 2.739686 4.049852 2.528797 3.857294 19 H 4.394197 6.039639 2.755398 2.354705 4.614352 20 H 5.185035 5.646065 4.130248 2.728488 5.685687 21 H 2.244104 4.720437 2.771565 2.746161 2.661278 22 H 4.943789 3.303950 4.421080 4.472931 4.801909 23 H 0.971187 3.121196 3.669784 2.173551 2.823459 24 H 2.349116 0.971633 4.483948 4.262523 2.786766 16 17 18 19 20 16 H 0.000000 17 H 2.549659 0.000000 18 H 3.066338 3.058700 0.000000 19 H 4.936614 3.463055 4.645779 0.000000 20 H 4.670644 2.384213 3.445271 3.181008 0.000000 21 H 4.400327 4.615732 4.369336 3.058307 5.209249 22 H 2.576974 2.430801 2.801865 5.707827 3.828984 23 H 3.665796 4.160147 2.265656 4.173804 4.589998 24 H 2.800704 4.593122 2.656379 6.106460 5.851128 21 22 23 24 21 H 0.000000 22 H 6.133717 0.000000 23 H 2.579355 4.719084 0.000000 24 H 4.482064 3.964691 2.593626 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 1.249470 -0.759282 -0.556724 2 6 0 1.241121 0.591078 0.164749 3 6 0 -0.028647 -1.551428 -0.254984 4 6 0 -1.303471 -0.728011 -0.524096 5 6 0 0.002715 1.418351 -0.177451 6 6 0 -1.278596 0.651868 0.188604 7 8 0 2.382682 1.361486 -0.176661 8 8 0 0.021754 2.654706 0.508756 9 8 0 2.423392 -1.485645 -0.206434 10 8 0 -2.451442 1.395195 -0.068930 11 8 0 -0.004828 -2.060928 1.093494 12 8 0 -2.456007 -1.480835 -0.208978 13 1 0 1.312162 -0.568871 -1.635520 14 1 0 1.238433 0.416911 1.257711 15 1 0 -0.056840 -2.455082 -0.870313 16 1 0 -1.360221 -0.538620 -1.605360 17 1 0 0.003365 1.589824 -1.272020 18 1 0 -1.288844 0.502181 1.278053 19 1 0 3.147515 0.768578 -0.075095 20 1 0 0.928972 2.994351 0.417663 21 1 0 2.168767 -2.063842 0.535392 22 1 0 -2.405449 1.731883 -0.978376 23 1 0 -0.000481 -1.310704 1.710218 24 1 0 -2.307333 -1.873895 0.667076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0771466 0.9391988 0.5568838 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.3152706945 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -687.137178131 A.U. after 12 cycles Convg = 0.5925D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001587925 RMS 0.000297935 Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 4.92D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00312 0.00358 0.00485 0.00604 0.00820 Eigenvalues --- 0.00905 0.01238 0.01356 0.01454 0.02053 Eigenvalues --- 0.02119 0.04110 0.04206 0.04286 0.04742 Eigenvalues --- 0.04774 0.05093 0.05328 0.05691 0.05861 Eigenvalues --- 0.05911 0.06747 0.06958 0.06998 0.07183 Eigenvalues --- 0.07498 0.07716 0.10526 0.10902 0.11837 Eigenvalues --- 0.15807 0.15963 0.16075 0.16133 0.16524 Eigenvalues --- 0.16746 0.17050 0.17575 0.18331 0.18548 Eigenvalues --- 0.20157 0.20736 0.26053 0.26281 0.26600 Eigenvalues --- 0.27323 0.27891 0.29102 0.33737 0.34307 Eigenvalues --- 0.34354 0.34400 0.34507 0.34536 0.39790 Eigenvalues --- 0.41270 0.41332 0.41474 0.43005 0.44289 Eigenvalues --- 0.51102 0.51326 0.51364 0.51431 0.51585 Eigenvalues --- 0.517281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: -0.054 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.06251 -0.09003 0.25021 -0.28014 -0.07638 DIIS coeff's: 0.13778 -0.00395 Cosine: 0.678 > 0.500 Length: 1.104 GDIIS step was calculated using 7 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01426649 RMS(Int)= 0.00060708 Iteration 2 RMS(Cart)= 0.00060369 RMS(Int)= 0.00005129 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89324 -0.00005 0.00019 0.00088 0.00109 2.89433 R2 2.89820 -0.00119 -0.00056 -0.00110 -0.00171 2.89649 R3 2.69138 -0.00013 0.00023 -0.00107 -0.00084 2.69054 R4 2.07353 0.00010 -0.00059 -0.00059 -0.00118 2.07235 R5 2.88772 -0.00001 -0.00046 -0.00020 -0.00065 2.88706 R6 2.68131 0.00040 -0.00085 0.00121 0.00036 2.68167 R7 2.09146 -0.00009 0.00053 -0.00009 0.00044 2.09190 R8 2.91264 -0.00057 0.00039 -0.00249 -0.00211 2.91053 R9 2.72445 0.00009 0.00141 -0.00141 -0.00000 2.72445 R10 2.06665 0.00007 -0.00113 0.00087 -0.00026 2.06639 R11 2.93524 -0.00001 0.00092 -0.00046 0.00045 2.93569 R12 2.66872 -0.00064 -0.00035 -0.00024 -0.00059 2.66813 R13 2.07717 -0.00009 -0.00094 0.00114 0.00020 2.07738 R14 2.90505 -0.00019 -0.00002 0.00057 0.00060 2.90565 R15 2.67235 -0.00004 0.00001 0.00023 0.00024 2.67260 R16 2.09366 0.00004 0.00010 -0.00029 -0.00019 2.09347 R17 2.66875 -0.00020 0.00001 -0.00050 -0.00049 2.66826 R18 2.07819 -0.00022 0.00089 -0.00127 -0.00037 2.07782 R19 1.83880 -0.00007 0.00012 0.00064 0.00077 1.83956 R20 1.83868 -0.00025 -0.00006 -0.00004 -0.00011 1.83857 R21 1.84135 -0.00005 0.00063 0.00089 0.00152 1.84287 R22 1.83466 0.00002 -0.00017 0.00043 0.00026 1.83491 R23 1.83528 0.00049 0.00013 0.00043 0.00056 1.83583 R24 1.83612 0.00058 0.00055 0.00033 0.00088 1.83700 A1 1.93724 0.00016 -0.00297 0.00223 -0.00063 1.93661 A2 1.91603 0.00001 0.00345 0.00100 0.00436 1.92039 A3 1.88658 0.00010 0.00160 0.00021 0.00184 1.88842 A4 1.95530 -0.00033 -0.00103 -0.00409 -0.00507 1.95023 A5 1.90782 -0.00028 0.00287 0.00065 0.00348 1.91130 A6 1.85795 0.00036 -0.00394 0.00005 -0.00386 1.85409 A7 1.95668 -0.00002 0.00053 -0.00217 -0.00143 1.95525 A8 1.94026 -0.00013 -0.00043 -0.00045 -0.00100 1.93926 A9 1.90348 -0.00004 0.00018 0.00073 0.00091 1.90439 A10 1.87988 0.00007 0.00068 0.00205 0.00268 1.88256 A11 1.88007 -0.00007 -0.00067 -0.00115 -0.00188 1.87819 A12 1.90183 0.00019 -0.00034 0.00104 0.00075 1.90257 A13 1.95952 0.00021 -0.00148 0.00277 0.00135 1.96087 A14 1.93134 -0.00043 -0.00563 -0.00034 -0.00599 1.92535 A15 1.91513 0.00005 0.00310 -0.00111 0.00199 1.91712 A16 1.94526 -0.00016 0.00337 -0.00397 -0.00060 1.94466 A17 1.89850 0.00009 0.00108 0.00130 0.00230 1.90081 A18 1.80768 0.00024 -0.00011 0.00124 0.00112 1.80881 A19 1.96193 0.00015 -0.00300 0.00435 0.00146 1.96339 A20 1.92972 -0.00055 0.00143 -0.00156 -0.00021 1.92951 A21 1.88231 0.00009 0.00081 -0.00271 -0.00191 1.88040 A22 1.96520 0.00041 0.00720 -0.00800 -0.00084 1.96435 A23 1.87456 -0.00014 -0.00132 0.00122 -0.00019 1.87438 A24 1.84337 0.00004 -0.00557 0.00717 0.00164 1.84501 A25 1.93074 -0.00026 0.00048 -0.00107 -0.00042 1.93033 A26 1.93235 0.00006 0.00091 -0.00157 -0.00074 1.93161 A27 1.88026 0.00008 -0.00075 0.00145 0.00069 1.88095 A28 1.90878 -0.00011 -0.00008 -0.00141 -0.00159 1.90719 A29 1.88905 0.00016 -0.00142 0.00228 0.00084 1.88989 A30 1.92205 0.00008 0.00080 0.00046 0.00131 1.92336 A31 1.92520 -0.00010 -0.00197 0.00188 0.00008 1.92528 A32 1.95047 -0.00001 0.00192 -0.00026 0.00159 1.95206 A33 1.91079 0.00003 0.00142 -0.00066 0.00073 1.91152 A34 1.96746 0.00020 0.00004 -0.00045 -0.00050 1.96696 A35 1.88759 -0.00010 -0.00019 -0.00029 -0.00051 1.88708 A36 1.81786 -0.00003 -0.00115 -0.00039 -0.00150 1.81635 A37 1.85087 0.00006 -0.00221 0.00089 -0.00132 1.84955 A38 1.84659 -0.00040 -0.00106 0.00077 -0.00029 1.84630 A39 1.84886 -0.00054 -0.00549 -0.00325 -0.00875 1.84011 A40 1.89021 -0.00023 0.00030 -0.00153 -0.00123 1.88898 A41 1.89762 -0.00005 -0.00032 0.00072 0.00040 1.89801 A42 1.86707 -0.00159 0.00054 -0.00303 -0.00249 1.86458 D1 -0.97337 0.00002 -0.00134 -0.00175 -0.00310 -0.97646 D2 -3.07866 0.00003 -0.00226 -0.00256 -0.00484 -3.08350 D3 1.10717 -0.00010 -0.00169 -0.00405 -0.00573 1.10144 D4 3.13860 0.00032 -0.00051 0.00122 0.00074 3.13934 D5 1.03331 0.00033 -0.00143 0.00040 -0.00100 1.03230 D6 -1.06404 0.00020 -0.00086 -0.00109 -0.00190 -1.06594 D7 1.11873 -0.00016 0.00143 0.00051 0.00196 1.12069 D8 -0.98657 -0.00016 0.00052 -0.00031 0.00022 -0.98635 D9 -3.08392 -0.00029 0.00108 -0.00180 -0.00067 -3.08459 D10 0.91151 -0.00030 0.00734 -0.00772 -0.00028 0.91123 D11 -1.27413 0.00007 0.00837 -0.00431 0.00408 -1.27005 D12 3.02493 -0.00001 0.00988 -0.00499 0.00494 3.02987 D13 3.06028 -0.00041 0.00891 -0.00774 0.00125 3.06153 D14 0.87464 -0.00004 0.00994 -0.00434 0.00561 0.88025 D15 -1.10948 -0.00012 0.01144 -0.00501 0.00647 -1.10301 D16 -1.16788 -0.00034 0.00532 -0.00975 -0.00438 -1.17226 D17 2.92967 0.00003 0.00635 -0.00635 -0.00002 2.92965 D18 0.94555 -0.00005 0.00786 -0.00702 0.00084 0.94639 D19 1.64856 -0.00084 -0.06903 -0.02378 -0.09276 1.55580 D20 -0.51215 -0.00082 -0.06700 -0.02449 -0.09153 -0.60368 D21 -2.59670 -0.00052 -0.06748 -0.02300 -0.09049 -2.68719 D22 1.01761 0.00011 -0.00141 0.00465 0.00332 1.02093 D23 3.13655 -0.00016 -0.00060 0.00109 0.00053 3.13709 D24 -1.04399 0.00002 0.00049 0.00163 0.00213 -1.04186 D25 -3.12566 -0.00001 -0.00119 0.00410 0.00299 -3.12267 D26 -1.00672 -0.00028 -0.00037 0.00055 0.00020 -1.00651 D27 1.09593 -0.00010 0.00072 0.00109 0.00180 1.09772 D28 -1.07663 0.00021 -0.00157 0.00580 0.00428 -1.07234 D29 1.04231 -0.00006 -0.00076 0.00225 0.00149 1.04381 D30 -3.13823 0.00012 0.00033 0.00279 0.00309 -3.13514 D31 -0.84869 -0.00011 0.01218 0.01258 0.02481 -0.82388 D32 -2.99868 -0.00005 0.01132 0.01419 0.02543 -2.97325 D33 1.24963 -0.00011 0.01191 0.01388 0.02580 1.27544 D34 -0.90800 0.00029 -0.01030 0.01397 0.00368 -0.90432 D35 -3.12062 0.00007 -0.01867 0.02249 0.00384 -3.11678 D36 1.15515 0.00027 -0.01324 0.01629 0.00308 1.15823 D37 1.27000 -0.00023 -0.01624 0.01257 -0.00368 1.26632 D38 -0.94262 -0.00045 -0.02460 0.02109 -0.00352 -0.94614 D39 -2.95004 -0.00026 -0.01917 0.01489 -0.00428 -2.95432 D40 -3.03095 0.00002 -0.01401 0.01267 -0.00132 -3.03227 D41 1.03962 -0.00020 -0.02237 0.02118 -0.00116 1.03846 D42 -0.96780 -0.00000 -0.01694 0.01499 -0.00192 -0.96972 D43 1.11379 -0.00017 -0.01831 0.02479 0.00648 1.12026 D44 -1.07989 -0.00001 -0.01471 0.02439 0.00966 -1.07023 D45 -3.11818 -0.00017 -0.01744 0.02402 0.00660 -3.11158 D46 0.93659 -0.00009 0.00544 -0.00974 -0.00424 0.93235 D47 3.13991 0.00009 0.00542 -0.00909 -0.00364 3.13628 D48 -1.13854 0.00007 0.00600 -0.01012 -0.00411 -1.14265 D49 3.13005 -0.00039 0.01071 -0.01478 -0.00402 3.12602 D50 -0.94981 -0.00020 0.01069 -0.01413 -0.00342 -0.95324 D51 1.05492 -0.00023 0.01127 -0.01516 -0.00390 1.05102 D52 -1.13113 -0.00020 0.00709 -0.00972 -0.00262 -1.13374 D53 1.07219 -0.00002 0.00707 -0.00907 -0.00201 1.07018 D54 3.07693 -0.00004 0.00765 -0.01010 -0.00249 3.07444 D55 0.83254 -0.00039 0.01320 -0.05657 -0.04324 0.78930 D56 -1.37826 -0.00046 0.01062 -0.05491 -0.04436 -1.42262 D57 2.86428 -0.00053 0.01192 -0.05655 -0.04469 2.81959 D58 -0.98204 -0.00008 -0.00005 0.00054 0.00044 -0.98160 D59 3.10740 -0.00014 -0.00109 -0.00023 -0.00135 3.10605 D60 1.10718 -0.00016 0.00040 0.00066 0.00106 1.10824 D61 -3.11485 0.00009 -0.00141 0.00414 0.00269 -3.11215 D62 0.97459 0.00003 -0.00245 0.00337 0.00091 0.97550 D63 -1.02563 0.00002 -0.00096 0.00427 0.00332 -1.02231 D64 1.07419 -0.00003 -0.00151 0.00305 0.00153 1.07573 D65 -1.11955 -0.00010 -0.00255 0.00228 -0.00025 -1.11980 D66 -3.11978 -0.00011 -0.00105 0.00318 0.00216 -3.11762 D67 0.77653 0.00045 -0.00755 0.02297 0.01538 0.79190 D68 2.90837 0.00009 -0.00642 0.01967 0.01331 2.92168 D69 -1.30105 0.00027 -0.00771 0.02187 0.01416 -1.28689 D70 -1.29827 0.00017 0.00194 0.02759 0.02947 -1.26880 D71 0.88176 0.00019 0.00085 0.02954 0.03044 0.91220 D72 2.92377 0.00016 -0.00005 0.02874 0.02869 2.95246 Item Value Threshold Converged? Maximum Force 0.001588 0.002500 YES RMS Force 0.000298 0.001667 YES Maximum Displacement 0.100850 0.010000 NO RMS Displacement 0.014236 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531612 0.000000 3 C 1.532757 2.524814 0.000000 4 C 2.552816 2.947370 1.540186 0.000000 5 C 2.536751 1.527768 2.970194 2.536890 0.000000 6 C 2.989660 2.520179 2.572229 1.553499 1.537606 7 O 2.434201 1.419079 3.781267 4.253117 2.382832 8 O 3.780463 2.420717 4.274184 3.776682 1.414277 9 O 1.423772 2.422144 2.448081 3.812355 3.782034 10 O 4.309470 3.785457 3.819887 2.457526 2.456318 11 O 2.441772 3.064366 1.441718 2.464274 3.698140 12 O 3.789751 4.252226 2.427459 1.411915 3.801280 13 H 1.096642 2.144196 2.162099 2.851022 2.792045 14 H 2.163697 1.106988 2.784525 3.303657 2.140782 15 H 2.164000 3.469705 1.093488 2.158568 3.936151 16 H 2.820850 3.344679 2.147642 1.099300 2.781276 17 H 2.751773 2.143466 3.300737 2.765939 1.107818 18 H 3.378617 2.765126 2.859273 2.182646 2.150565 19 H 2.472202 1.929149 3.927156 4.710213 3.212484 20 H 3.894073 2.441385 4.696566 4.442476 1.922341 21 H 1.927953 2.790756 2.402899 3.868119 4.125792 22 H 4.439300 3.994184 4.106711 2.720335 2.567753 23 H 2.643303 2.737464 1.980570 2.646129 3.309613 24 H 3.907547 4.346202 2.458989 1.932199 4.119580 6 7 8 9 10 6 C 0.000000 7 O 3.748788 0.000000 8 O 2.408318 2.779696 0.000000 9 O 4.292821 2.851050 4.842540 0.000000 10 O 1.411982 4.837110 2.833312 5.663419 0.000000 11 O 3.128532 4.350513 4.744280 2.802862 4.390946 12 O 2.467611 5.611613 4.872382 4.872803 2.881831 13 H 3.398785 2.646757 4.081942 2.025494 4.528022 14 H 2.740547 2.064598 2.653095 2.683763 4.036762 15 H 3.503810 4.583203 5.293492 2.737040 4.606298 16 H 2.154726 4.439184 4.072991 4.140014 2.700826 17 H 2.158755 2.633280 2.075925 4.055918 2.741124 18 H 1.099534 4.041377 2.631585 4.467321 1.989346 19 H 4.434229 0.973455 3.703811 2.365642 5.632690 20 H 3.227411 2.271287 0.972929 4.773355 3.767635 21 H 4.377138 3.453439 5.133660 0.975204 5.780272 22 H 1.947913 4.882956 3.012893 5.850386 0.970995 23 H 2.786561 4.036114 4.132851 3.091912 4.055942 24 H 2.787512 5.756396 5.110773 4.799365 3.385006 11 12 13 14 15 11 O 0.000000 12 O 2.835429 0.000000 13 H 3.374435 4.135816 0.000000 14 H 2.764194 4.396183 3.058989 0.000000 15 H 2.004408 2.672603 2.457022 3.799725 0.000000 16 H 3.380372 2.010609 2.678314 3.980356 2.431435 17 H 4.344872 4.077651 2.551017 3.048925 4.066508 18 H 2.873374 2.737734 4.054031 2.524213 3.860468 19 H 4.379379 6.031340 2.737593 2.365020 4.602331 20 H 5.183008 5.646028 4.130788 2.737853 5.688912 21 H 2.234322 4.725990 2.780344 2.684477 2.701907 22 H 4.934375 3.287049 4.419810 4.476337 4.789028 23 H 0.971482 3.115574 3.667274 2.160085 2.824365 24 H 2.332062 0.972101 4.472190 4.255853 2.755192 16 17 18 19 20 16 H 0.000000 17 H 2.553124 0.000000 18 H 3.066642 3.058831 0.000000 19 H 4.928936 3.458062 4.648049 0.000000 20 H 4.671072 2.379467 3.447213 3.195189 0.000000 21 H 4.410002 4.591497 4.336274 3.002405 5.161554 22 H 2.560234 2.440382 2.802274 5.713673 3.844521 23 H 3.660845 4.152258 2.261981 4.165522 4.587114 24 H 2.796082 4.601295 2.680500 6.092153 5.866484 21 22 23 24 21 H 0.000000 22 H 6.112216 0.000000 23 H 2.548342 4.709132 0.000000 24 H 4.462178 3.973395 2.586331 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 1.250156 -0.755041 -0.559379 2 6 0 1.238083 0.594528 0.164744 3 6 0 -0.024547 -1.550784 -0.257266 4 6 0 -1.302292 -0.732675 -0.522291 5 6 0 -0.001729 1.418298 -0.179268 6 6 0 -1.281404 0.648906 0.187748 7 8 0 2.380515 1.365804 -0.172548 8 8 0 0.013354 2.654115 0.508268 9 8 0 2.422212 -1.484675 -0.211463 10 8 0 -2.455445 1.389821 -0.069870 11 8 0 0.007824 -2.053939 1.093414 12 8 0 -2.450578 -1.488999 -0.201483 13 1 0 1.316247 -0.564737 -1.637359 14 1 0 1.231159 0.419361 1.257763 15 1 0 -0.050448 -2.456597 -0.869268 16 1 0 -1.361788 -0.545420 -1.603890 17 1 0 -0.000960 1.589438 -1.273787 18 1 0 -1.291618 0.502206 1.277403 19 1 0 3.142491 0.765447 -0.091442 20 1 0 0.916099 3.002455 0.406763 21 1 0 2.182107 -1.998363 0.581946 22 1 0 -2.421993 1.702288 -0.988606 23 1 0 0.004644 -1.300980 1.707270 24 1 0 -2.278596 -1.911502 0.656942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0780910 0.9399153 0.5574213 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.6141232356 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) = -687.137358487 A.U. after 12 cycles Convg = 0.3602D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001331936 RMS 0.000226386 Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.42D-01 RLast= 1.93D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00283 0.00407 0.00458 0.00561 0.00786 Eigenvalues --- 0.00999 0.01213 0.01352 0.01470 0.02111 Eigenvalues --- 0.02163 0.04109 0.04230 0.04263 0.04749 Eigenvalues --- 0.04776 0.05091 0.05367 0.05694 0.05862 Eigenvalues --- 0.05921 0.06810 0.06985 0.07015 0.07179 Eigenvalues --- 0.07511 0.07744 0.10578 0.10920 0.11868 Eigenvalues --- 0.15851 0.16053 0.16078 0.16355 0.16547 Eigenvalues --- 0.16747 0.17288 0.17733 0.18343 0.18940 Eigenvalues --- 0.20301 0.20733 0.26082 0.26288 0.26635 Eigenvalues --- 0.27333 0.27914 0.29068 0.33774 0.34324 Eigenvalues --- 0.34363 0.34406 0.34503 0.34556 0.39863 Eigenvalues --- 0.41277 0.41340 0.41610 0.43039 0.44290 Eigenvalues --- 0.51178 0.51321 0.51376 0.51486 0.51613 Eigenvalues --- 0.517331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.59661 -0.68702 0.08463 -0.21826 0.23214 DIIS coeff's: -0.03047 0.01491 0.00747 Cosine: 0.889 > 0.500 Length: 1.337 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01590926 RMS(Int)= 0.00065376 Iteration 2 RMS(Cart)= 0.00063854 RMS(Int)= 0.00001272 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89433 -0.00017 0.00002 -0.00086 -0.00082 2.89351 R2 2.89649 -0.00036 -0.00160 0.00095 -0.00064 2.89586 R3 2.69054 0.00033 0.00037 0.00118 0.00155 2.69209 R4 2.07235 0.00023 0.00027 0.00064 0.00091 2.07326 R5 2.88706 0.00019 -0.00049 0.00090 0.00041 2.88748 R6 2.68167 0.00004 0.00199 -0.00136 0.00063 2.68230 R7 2.09190 -0.00008 -0.00080 -0.00001 -0.00081 2.09109 R8 2.91053 -0.00025 -0.00180 0.00079 -0.00101 2.90952 R9 2.72445 0.00072 0.00099 0.00051 0.00150 2.72595 R10 2.06639 0.00004 0.00021 0.00005 0.00026 2.06665 R11 2.93569 -0.00019 -0.00136 0.00055 -0.00082 2.93486 R12 2.66813 -0.00011 0.00034 0.00087 0.00121 2.66934 R13 2.07738 0.00006 0.00010 0.00063 0.00073 2.07811 R14 2.90565 -0.00008 -0.00039 0.00020 -0.00020 2.90545 R15 2.67260 -0.00005 0.00115 -0.00075 0.00039 2.67299 R16 2.09347 0.00004 -0.00032 0.00015 -0.00017 2.09330 R17 2.66826 -0.00010 0.00070 -0.00082 -0.00012 2.66814 R18 2.07782 -0.00019 -0.00080 -0.00006 -0.00086 2.07696 R19 1.83956 -0.00031 -0.00006 -0.00046 -0.00052 1.83904 R20 1.83857 -0.00023 -0.00038 -0.00011 -0.00050 1.83807 R21 1.84287 -0.00044 -0.00022 -0.00098 -0.00120 1.84167 R22 1.83491 -0.00002 0.00012 0.00005 0.00017 1.83509 R23 1.83583 0.00022 0.00009 0.00033 0.00043 1.83626 R24 1.83700 0.00032 0.00097 0.00061 0.00158 1.83859 A1 1.93661 -0.00005 0.00112 0.00060 0.00174 1.93835 A2 1.92039 -0.00006 -0.00297 0.00149 -0.00152 1.91887 A3 1.88842 0.00004 0.00045 -0.00244 -0.00203 1.88639 A4 1.95023 0.00014 -0.00069 0.00292 0.00222 1.95245 A5 1.91130 -0.00020 -0.00070 -0.00336 -0.00404 1.90726 A6 1.85409 0.00013 0.00295 0.00057 0.00350 1.85760 A7 1.95525 0.00013 0.00030 -0.00009 0.00021 1.95546 A8 1.93926 -0.00010 -0.00062 -0.00184 -0.00246 1.93680 A9 1.90439 -0.00007 -0.00002 0.00069 0.00068 1.90507 A10 1.88256 -0.00008 -0.00107 -0.00067 -0.00176 1.88080 A11 1.87819 -0.00002 0.00002 0.00153 0.00154 1.87973 A12 1.90257 0.00015 0.00146 0.00050 0.00196 1.90453 A13 1.96087 0.00019 0.00066 0.00270 0.00337 1.96423 A14 1.92535 0.00036 0.00001 0.00309 0.00309 1.92844 A15 1.91712 -0.00017 0.00129 -0.00202 -0.00074 1.91638 A16 1.94466 -0.00075 -0.00243 -0.00411 -0.00652 1.93813 A17 1.90081 0.00018 0.00019 0.00053 0.00072 1.90153 A18 1.80881 0.00019 0.00027 -0.00053 -0.00024 1.80857 A19 1.96339 0.00007 0.00232 0.00024 0.00255 1.96594 A20 1.92951 -0.00052 -0.00326 -0.00212 -0.00538 1.92413 A21 1.88040 0.00019 0.00077 0.00056 0.00135 1.88175 A22 1.96435 0.00038 -0.00180 -0.00077 -0.00257 1.96178 A23 1.87438 -0.00022 0.00126 -0.00187 -0.00060 1.87378 A24 1.84501 0.00011 0.00088 0.00432 0.00519 1.85020 A25 1.93033 -0.00020 0.00253 -0.00151 0.00101 1.93134 A26 1.93161 0.00009 -0.00177 0.00035 -0.00141 1.93020 A27 1.88095 0.00001 -0.00027 -0.00019 -0.00047 1.88047 A28 1.90719 -0.00006 -0.00244 -0.00060 -0.00304 1.90415 A29 1.88989 0.00014 0.00125 0.00131 0.00256 1.89245 A30 1.92336 0.00003 0.00082 0.00068 0.00150 1.92487 A31 1.92528 -0.00001 0.00063 0.00265 0.00326 1.92853 A32 1.95206 -0.00019 0.00063 -0.00232 -0.00168 1.95038 A33 1.91152 -0.00003 0.00051 -0.00207 -0.00156 1.90996 A34 1.96696 0.00023 -0.00103 0.00091 -0.00011 1.96685 A35 1.88708 -0.00005 -0.00019 -0.00010 -0.00028 1.88680 A36 1.81635 0.00005 -0.00060 0.00072 0.00012 1.81647 A37 1.84955 0.00012 0.00065 0.00018 0.00082 1.85038 A38 1.84630 -0.00019 -0.00021 -0.00116 -0.00137 1.84493 A39 1.84011 0.00066 0.00103 0.00590 0.00693 1.84704 A40 1.88898 0.00002 -0.00129 0.00091 -0.00039 1.88860 A41 1.89801 -0.00015 0.00002 -0.00099 -0.00097 1.89704 A42 1.86458 -0.00133 -0.00776 -0.00174 -0.00950 1.85508 D1 -0.97646 0.00011 0.00277 -0.00060 0.00215 -0.97431 D2 -3.08350 0.00020 0.00437 0.00161 0.00597 -3.07752 D3 1.10144 0.00012 0.00296 0.00169 0.00464 1.10609 D4 3.13934 0.00001 0.00499 -0.00581 -0.00083 3.13851 D5 1.03230 0.00010 0.00660 -0.00360 0.00299 1.03530 D6 -1.06594 0.00002 0.00518 -0.00352 0.00166 -1.06428 D7 1.12069 -0.00013 0.00286 -0.00592 -0.00305 1.11764 D8 -0.98635 -0.00004 0.00447 -0.00371 0.00077 -0.98558 D9 -3.08459 -0.00012 0.00306 -0.00363 -0.00056 -3.08515 D10 0.91123 -0.00027 -0.00190 -0.00438 -0.00629 0.90494 D11 -1.27005 0.00030 0.00076 -0.00335 -0.00259 -1.27264 D12 3.02987 -0.00003 -0.00031 -0.00330 -0.00361 3.02626 D13 3.06153 -0.00028 -0.00544 0.00007 -0.00538 3.05615 D14 0.88025 0.00028 -0.00279 0.00111 -0.00168 0.87857 D15 -1.10301 -0.00005 -0.00386 0.00116 -0.00270 -1.10571 D16 -1.17226 -0.00016 -0.00270 0.00042 -0.00228 -1.17453 D17 2.92965 0.00041 -0.00004 0.00145 0.00142 2.93107 D18 0.94639 0.00007 -0.00111 0.00150 0.00040 0.94679 D19 1.55580 -0.00006 0.03330 -0.00656 0.02671 1.58251 D20 -0.60368 -0.00005 0.03451 -0.01046 0.02400 -0.57968 D21 -2.68719 0.00003 0.03378 -0.00837 0.02549 -2.66171 D22 1.02093 0.00006 -0.00414 0.00245 -0.00169 1.01925 D23 3.13709 -0.00009 -0.00669 0.00091 -0.00578 3.13131 D24 -1.04186 0.00000 -0.00690 0.00183 -0.00508 -1.04694 D25 -3.12267 -0.00004 -0.00546 -0.00038 -0.00584 -3.12851 D26 -1.00651 -0.00019 -0.00802 -0.00192 -0.00993 -1.01645 D27 1.09772 -0.00010 -0.00823 -0.00100 -0.00923 1.08849 D28 -1.07234 0.00009 -0.00432 0.00066 -0.00365 -1.07600 D29 1.04381 -0.00007 -0.00687 -0.00088 -0.00775 1.03606 D30 -3.13514 0.00003 -0.00708 0.00004 -0.00704 3.14100 D31 -0.82388 -0.00010 -0.01732 0.00390 -0.01341 -0.83730 D32 -2.97325 -0.00013 -0.01659 0.00564 -0.01094 -2.98419 D33 1.27544 -0.00015 -0.01678 0.00394 -0.01284 1.26260 D34 -0.90432 0.00015 0.00266 0.00831 0.01097 -0.89335 D35 -3.11678 -0.00001 0.00584 0.01085 0.01670 -3.10008 D36 1.15823 0.00004 0.00610 0.00650 0.01260 1.17083 D37 1.26632 0.00019 0.00129 0.01129 0.01259 1.27891 D38 -0.94614 0.00004 0.00447 0.01382 0.01831 -0.92782 D39 -2.95432 0.00008 0.00474 0.00948 0.01422 -2.94010 D40 -3.03227 0.00011 0.00047 0.00871 0.00917 -3.02310 D41 1.03846 -0.00004 0.00365 0.01125 0.01489 1.05335 D42 -0.96972 0.00000 0.00392 0.00690 0.01080 -0.95892 D43 1.12026 0.00007 -0.00454 0.01237 0.00785 1.12812 D44 -1.07023 0.00011 -0.00358 0.00956 0.00597 -1.06426 D45 -3.11158 0.00014 -0.00286 0.01118 0.00832 -3.10326 D46 0.93235 0.00001 -0.00475 -0.00529 -0.01005 0.92230 D47 3.13628 0.00016 -0.00515 -0.00380 -0.00896 3.12732 D48 -1.14265 0.00011 -0.00521 -0.00551 -0.01072 -1.15337 D49 3.12602 -0.00032 -0.00873 -0.00859 -0.01733 3.10870 D50 -0.95324 -0.00017 -0.00913 -0.00710 -0.01624 -0.96947 D51 1.05102 -0.00023 -0.00919 -0.00881 -0.01800 1.03302 D52 -1.13374 -0.00012 -0.00789 -0.00492 -0.01280 -1.14655 D53 1.07018 0.00003 -0.00829 -0.00343 -0.01171 1.05847 D54 3.07444 -0.00003 -0.00835 -0.00513 -0.01347 3.06096 D55 0.78930 -0.00026 -0.05689 -0.03495 -0.09184 0.69747 D56 -1.42262 -0.00025 -0.05602 -0.03297 -0.08897 -1.51160 D57 2.81959 -0.00024 -0.05710 -0.03294 -0.09006 2.72953 D58 -0.98160 -0.00004 0.00517 -0.00017 0.00502 -0.97658 D59 3.10605 0.00005 0.00463 0.00014 0.00477 3.11082 D60 1.10824 -0.00011 0.00604 -0.00118 0.00486 1.11310 D61 -3.11215 0.00002 0.00735 0.00078 0.00813 -3.10402 D62 0.97550 0.00011 0.00681 0.00108 0.00789 0.98338 D63 -1.02231 -0.00005 0.00822 -0.00024 0.00798 -1.01434 D64 1.07573 -0.00006 0.00703 -0.00047 0.00657 1.08230 D65 -1.11980 0.00003 0.00649 -0.00017 0.00632 -1.11348 D66 -3.11762 -0.00013 0.00791 -0.00149 0.00641 -3.11121 D67 0.79190 0.00030 0.03402 -0.00208 0.03195 0.82385 D68 2.92168 0.00007 0.03443 -0.00413 0.03029 2.95197 D69 -1.28689 0.00022 0.03496 -0.00249 0.03247 -1.25442 D70 -1.26880 0.00013 0.01535 0.01742 0.03277 -1.23603 D71 0.91220 0.00014 0.01588 0.01984 0.03571 0.94791 D72 2.95246 0.00022 0.01478 0.02060 0.03539 2.98785 Item Value Threshold Converged? Maximum Force 0.001332 0.002500 YES RMS Force 0.000226 0.001667 YES Maximum Displacement 0.128361 0.010000 NO RMS Displacement 0.015748 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531180 0.000000 3 C 1.532421 2.525694 0.000000 4 C 2.554970 2.949208 1.539654 0.000000 5 C 2.536756 1.527988 2.970801 2.539319 0.000000 6 C 2.989982 2.521153 2.573610 1.553063 1.537500 7 O 2.432053 1.419410 3.780474 4.253900 2.381750 8 O 3.779727 2.419891 4.273079 3.776459 1.414485 9 O 1.424594 2.421160 2.450299 3.815268 3.781960 10 O 4.308310 3.786152 3.819532 2.455716 2.456082 11 O 2.444755 3.070661 1.442510 2.458986 3.702549 12 O 3.788250 4.248340 2.423005 1.412556 3.801939 13 H 1.097123 2.142660 2.159193 2.851745 2.789030 14 H 2.163501 1.106558 2.788421 3.306190 2.141814 15 H 2.163271 3.469768 1.093626 2.158734 3.935626 16 H 2.831013 3.354827 2.148473 1.099686 2.790239 17 H 2.753852 2.143235 3.303899 2.774526 1.107729 18 H 3.381816 2.768167 2.864695 2.180773 2.149928 19 H 2.475473 1.929812 3.930599 4.714693 3.212657 20 H 3.900948 2.451535 4.703248 4.444962 1.921394 21 H 1.933024 2.806847 2.404841 3.872375 4.140140 22 H 4.434154 4.002308 4.092418 2.702830 2.581759 23 H 2.649842 2.748546 1.980784 2.636348 3.315286 24 H 3.868741 4.333407 2.410654 1.926874 4.134269 6 7 8 9 10 6 C 0.000000 7 O 3.748730 0.000000 8 O 2.405804 2.782152 0.000000 9 O 4.294314 2.848628 4.840772 0.000000 10 O 1.411917 4.836100 2.833839 5.663773 0.000000 11 O 3.131832 4.358093 4.745815 2.808546 4.393354 12 O 2.465651 5.608576 4.867881 4.869849 2.885036 13 H 3.395098 2.642008 4.080565 2.029142 4.521297 14 H 2.744722 2.065964 2.649638 2.681944 4.041847 15 H 3.504593 4.580320 5.291979 2.740120 4.604408 16 H 2.154175 4.448222 4.080670 4.150712 2.693105 17 H 2.160515 2.626944 2.077101 4.057148 2.740232 18 H 1.099078 4.044855 2.624375 4.472323 1.989052 19 H 4.435672 0.973180 3.703002 2.367149 5.633146 20 H 3.227354 2.282657 0.972665 4.782978 3.762571 21 H 4.390236 3.469599 5.149068 0.974569 5.792208 22 H 1.947664 4.893722 3.042587 5.846891 0.971086 23 H 2.786691 4.051093 4.135017 3.102306 4.055235 24 H 2.821580 5.742120 5.135389 4.747456 3.445476 11 12 13 14 15 11 O 0.000000 12 O 2.813169 0.000000 13 H 3.375403 4.138494 0.000000 14 H 2.774676 4.388795 3.058003 0.000000 15 H 2.004999 2.674237 2.452887 3.803445 0.000000 16 H 3.376767 2.015293 2.687749 3.989485 2.429086 17 H 4.350764 4.089754 2.549615 3.049197 4.068082 18 H 2.881907 2.725841 4.053405 2.531527 3.866128 19 H 4.388511 6.030374 2.742539 2.361998 4.605360 20 H 5.199723 5.645112 4.130951 2.752717 5.693293 21 H 2.243665 4.718412 2.782079 2.705354 2.696074 22 H 4.924819 3.272646 4.407685 4.488729 4.767269 23 H 0.971707 3.083857 3.671516 2.176826 2.824590 24 H 2.269472 0.972938 4.434076 4.247524 2.691627 16 17 18 19 20 16 H 0.000000 17 H 2.569937 0.000000 18 H 3.064778 3.059415 0.000000 19 H 4.943702 3.456878 4.651469 0.000000 20 H 4.676981 2.366902 3.451388 3.204629 0.000000 21 H 4.417576 4.603351 4.356328 3.019219 5.192759 22 H 2.533167 2.451708 2.803937 5.724007 3.861587 23 H 3.655632 4.158933 2.265939 4.180867 4.608930 24 H 2.784513 4.616980 2.720445 6.067953 5.889704 21 22 23 24 21 H 0.000000 22 H 6.116898 0.000000 23 H 2.570455 4.703091 0.000000 24 H 4.405742 4.004501 2.542303 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 1.247512 -0.758134 -0.558330 2 6 0 1.241173 0.590032 0.167562 3 6 0 -0.031952 -1.548301 -0.263504 4 6 0 -1.306985 -0.724920 -0.522094 5 6 0 0.006079 1.421000 -0.177085 6 6 0 -1.279009 0.658066 0.184004 7 8 0 2.386927 1.355624 -0.172789 8 8 0 0.024584 2.652101 0.519202 9 8 0 2.417108 -1.492615 -0.208969 10 8 0 -2.448048 1.404297 -0.080564 11 8 0 -0.010161 -2.059722 1.085128 12 8 0 -2.452658 -1.478880 -0.184025 13 1 0 1.313214 -0.564227 -1.636181 14 1 0 1.234189 0.414107 1.260023 15 1 0 -0.060627 -2.450636 -0.880746 16 1 0 -1.374230 -0.539655 -1.603974 17 1 0 0.012695 1.598064 -1.270550 18 1 0 -1.295376 0.512862 1.273326 19 1 0 3.147601 0.755426 -0.082135 20 1 0 0.921034 3.009608 0.398188 21 1 0 2.172980 -2.027093 0.568539 22 1 0 -2.423361 1.687951 -1.008971 23 1 0 -0.019268 -1.309655 1.702811 24 1 0 -2.231782 -1.959644 0.632484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0772051 0.9409788 0.5572788 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.6188153241 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) = -687.137435900 A.U. after 11 cycles Convg = 0.4654D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000604803 RMS 0.000128102 Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 1.96D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00286 0.00411 0.00445 0.00591 0.00773 Eigenvalues --- 0.00995 0.01173 0.01347 0.01505 0.02116 Eigenvalues --- 0.02139 0.04123 0.04210 0.04219 0.04749 Eigenvalues --- 0.04780 0.05104 0.05336 0.05727 0.05876 Eigenvalues --- 0.05932 0.06399 0.06971 0.07027 0.07187 Eigenvalues --- 0.07530 0.07673 0.10612 0.10999 0.11929 Eigenvalues --- 0.15785 0.15959 0.16089 0.16396 0.16501 Eigenvalues --- 0.16563 0.17257 0.17470 0.18217 0.18423 Eigenvalues --- 0.19487 0.20722 0.26063 0.26164 0.26580 Eigenvalues --- 0.27360 0.27788 0.28970 0.33752 0.34297 Eigenvalues --- 0.34357 0.34401 0.34487 0.34536 0.39853 Eigenvalues --- 0.41148 0.41419 0.41739 0.43070 0.44453 Eigenvalues --- 0.51069 0.51320 0.51397 0.51419 0.51525 Eigenvalues --- 0.516801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.02633 0.35793 -0.45022 -0.00040 0.04472 DIIS coeff's: -0.00297 0.01233 -0.03557 0.04785 Cosine: 0.812 > 0.500 Length: 0.889 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00596312 RMS(Int)= 0.00005067 Iteration 2 RMS(Cart)= 0.00005078 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89351 0.00002 -0.00003 -0.00034 -0.00037 2.89314 R2 2.89586 -0.00060 -0.00093 -0.00095 -0.00188 2.89398 R3 2.69209 -0.00056 -0.00005 -0.00122 -0.00127 2.69083 R4 2.07326 -0.00001 -0.00004 -0.00007 -0.00011 2.07316 R5 2.88748 0.00013 -0.00028 0.00074 0.00047 2.88795 R6 2.68230 -0.00003 0.00044 -0.00055 -0.00011 2.68219 R7 2.09109 0.00001 -0.00013 0.00007 -0.00006 2.09103 R8 2.90952 0.00007 -0.00113 0.00139 0.00025 2.90978 R9 2.72595 0.00053 0.00071 0.00182 0.00253 2.72848 R10 2.06665 0.00005 0.00000 -0.00010 -0.00010 2.06656 R11 2.93486 -0.00011 -0.00014 0.00010 -0.00004 2.93482 R12 2.66934 0.00015 0.00096 -0.00024 0.00071 2.67005 R13 2.07811 0.00010 -0.00019 0.00057 0.00038 2.07848 R14 2.90545 -0.00003 0.00005 0.00010 0.00014 2.90559 R15 2.67299 -0.00005 0.00031 -0.00025 0.00005 2.67304 R16 2.09330 -0.00001 -0.00015 -0.00002 -0.00017 2.09313 R17 2.66814 -0.00005 0.00012 -0.00014 -0.00002 2.66812 R18 2.07696 -0.00006 -0.00036 0.00013 -0.00023 2.07673 R19 1.83904 -0.00013 0.00014 -0.00038 -0.00024 1.83880 R20 1.83807 -0.00002 -0.00010 0.00001 -0.00009 1.83798 R21 1.84167 -0.00014 0.00018 -0.00042 -0.00024 1.84143 R22 1.83509 -0.00004 0.00012 -0.00013 -0.00001 1.83508 R23 1.83626 0.00012 0.00041 -0.00004 0.00037 1.83663 R24 1.83859 0.00001 0.00041 -0.00003 0.00038 1.83897 A1 1.93835 0.00005 0.00074 -0.00030 0.00041 1.93876 A2 1.91887 0.00014 0.00037 0.00237 0.00277 1.92164 A3 1.88639 0.00006 0.00085 -0.00051 0.00033 1.88671 A4 1.95245 -0.00019 -0.00189 0.00093 -0.00099 1.95146 A5 1.90726 -0.00006 -0.00023 -0.00009 -0.00031 1.90694 A6 1.85760 -0.00000 0.00026 -0.00255 -0.00230 1.85530 A7 1.95546 0.00006 -0.00062 -0.00023 -0.00087 1.95459 A8 1.93680 -0.00000 -0.00066 0.00026 -0.00037 1.93643 A9 1.90507 -0.00003 0.00008 0.00029 0.00037 1.90544 A10 1.88080 -0.00005 0.00068 -0.00104 -0.00037 1.88043 A11 1.87973 -0.00003 -0.00034 0.00050 0.00017 1.87990 A12 1.90453 0.00005 0.00091 0.00023 0.00113 1.90566 A13 1.96423 0.00005 0.00175 -0.00017 0.00154 1.96577 A14 1.92844 0.00005 -0.00217 0.00157 -0.00057 1.92787 A15 1.91638 -0.00005 0.00050 -0.00045 0.00005 1.91643 A16 1.93813 -0.00021 -0.00242 -0.00157 -0.00398 1.93415 A17 1.90153 0.00012 0.00107 0.00129 0.00238 1.90391 A18 1.80857 0.00004 0.00128 -0.00071 0.00058 1.80915 A19 1.96594 0.00008 0.00118 -0.00027 0.00086 1.96680 A20 1.92413 -0.00014 -0.00135 -0.00135 -0.00267 1.92146 A21 1.88175 -0.00000 -0.00024 0.00175 0.00152 1.88327 A22 1.96178 0.00000 -0.00006 -0.00105 -0.00111 1.96067 A23 1.87378 -0.00009 -0.00023 -0.00015 -0.00035 1.87343 A24 1.85020 0.00015 0.00069 0.00136 0.00204 1.85224 A25 1.93134 -0.00016 -0.00066 0.00043 -0.00025 1.93108 A26 1.93020 0.00008 -0.00035 0.00051 0.00016 1.93036 A27 1.88047 -0.00002 0.00063 -0.00128 -0.00064 1.87984 A28 1.90415 0.00003 -0.00085 0.00021 -0.00063 1.90352 A29 1.89245 0.00009 0.00084 0.00028 0.00113 1.89358 A30 1.92487 -0.00003 0.00043 -0.00017 0.00026 1.92512 A31 1.92853 -0.00001 0.00098 0.00093 0.00188 1.93041 A32 1.95038 -0.00013 -0.00057 -0.00071 -0.00128 1.94910 A33 1.90996 -0.00000 -0.00019 -0.00046 -0.00063 1.90933 A34 1.96685 0.00015 0.00014 0.00064 0.00080 1.96765 A35 1.88680 -0.00003 -0.00014 -0.00053 -0.00067 1.88613 A36 1.81647 0.00002 -0.00031 0.00002 -0.00030 1.81618 A37 1.85038 0.00004 0.00007 -0.00017 -0.00010 1.85028 A38 1.84493 0.00010 -0.00041 0.00099 0.00059 1.84552 A39 1.84704 -0.00053 -0.00165 -0.00157 -0.00322 1.84382 A40 1.88860 0.00000 -0.00086 0.00079 -0.00007 1.88853 A41 1.89704 -0.00006 -0.00008 -0.00096 -0.00104 1.89600 A42 1.85508 -0.00015 -0.00233 -0.00055 -0.00288 1.85220 D1 -0.97431 -0.00003 -0.00039 -0.00172 -0.00211 -0.97642 D2 -3.07752 -0.00001 -0.00038 -0.00041 -0.00079 -3.07832 D3 1.10609 -0.00005 -0.00115 -0.00105 -0.00220 1.10389 D4 3.13851 0.00007 0.00128 -0.00438 -0.00312 3.13539 D5 1.03530 0.00010 0.00129 -0.00308 -0.00180 1.03350 D6 -1.06428 0.00005 0.00053 -0.00372 -0.00320 -1.06748 D7 1.11764 -0.00004 0.00030 -0.00233 -0.00205 1.11559 D8 -0.98558 -0.00001 0.00031 -0.00103 -0.00073 -0.98630 D9 -3.08515 -0.00005 -0.00046 -0.00167 -0.00213 -3.08728 D10 0.90494 -0.00014 -0.00332 0.00233 -0.00101 0.90393 D11 -1.27264 0.00006 0.00021 0.00331 0.00352 -1.26912 D12 3.02626 0.00001 -0.00042 0.00354 0.00311 3.02937 D13 3.05615 -0.00005 -0.00367 0.00586 0.00216 3.05832 D14 0.87857 0.00015 -0.00014 0.00684 0.00669 0.88526 D15 -1.10571 0.00010 -0.00077 0.00707 0.00629 -1.09943 D16 -1.17453 -0.00021 -0.00466 0.00321 -0.00147 -1.17600 D17 2.93107 -0.00001 -0.00113 0.00419 0.00306 2.93413 D18 0.94679 -0.00006 -0.00176 0.00442 0.00266 0.94944 D19 1.58251 -0.00028 -0.01932 -0.00549 -0.02483 1.55768 D20 -0.57968 -0.00031 -0.01920 -0.00748 -0.02667 -0.60635 D21 -2.66171 -0.00014 -0.01801 -0.00630 -0.02431 -2.68601 D22 1.01925 0.00001 0.00195 -0.00080 0.00113 1.02037 D23 3.13131 0.00000 0.00020 0.00009 0.00028 3.13158 D24 -1.04694 0.00000 0.00091 -0.00061 0.00029 -1.04665 D25 -3.12851 0.00001 0.00121 -0.00133 -0.00014 -3.12865 D26 -1.01645 0.00000 -0.00054 -0.00044 -0.00099 -1.01743 D27 1.08849 -0.00000 0.00016 -0.00114 -0.00098 1.08752 D28 -1.07600 0.00003 0.00244 -0.00135 0.00108 -1.07492 D29 1.03606 0.00002 0.00069 -0.00046 0.00023 1.03629 D30 3.14100 0.00002 0.00140 -0.00116 0.00024 3.14124 D31 -0.83730 -0.00008 0.00264 -0.00666 -0.00403 -0.84133 D32 -2.98419 -0.00012 0.00336 -0.00585 -0.00248 -2.98667 D33 1.26260 -0.00009 0.00292 -0.00599 -0.00308 1.25952 D34 -0.89335 0.00011 0.00579 -0.00025 0.00554 -0.88780 D35 -3.10008 0.00015 0.00604 0.00242 0.00846 -3.09162 D36 1.17083 0.00005 0.00607 0.00054 0.00660 1.17743 D37 1.27891 0.00005 0.00239 0.00049 0.00288 1.28179 D38 -0.92782 0.00010 0.00264 0.00317 0.00581 -0.92202 D39 -2.94010 -0.00000 0.00267 0.00128 0.00394 -2.93615 D40 -3.02310 0.00005 0.00326 -0.00047 0.00277 -3.02032 D41 1.05335 0.00009 0.00350 0.00220 0.00569 1.05905 D42 -0.95892 -0.00001 0.00354 0.00032 0.00383 -0.95509 D43 1.12812 0.00001 0.01262 -0.00041 0.01221 1.14033 D44 -1.06426 0.00006 0.01375 -0.00020 0.01356 -1.05070 D45 -3.10326 0.00001 0.01291 -0.00059 0.01231 -3.09095 D46 0.92230 -0.00004 -0.00387 -0.00202 -0.00592 0.91639 D47 3.12732 0.00006 -0.00337 -0.00100 -0.00438 3.12294 D48 -1.15337 0.00001 -0.00419 -0.00166 -0.00585 -1.15922 D49 3.10870 -0.00016 -0.00478 -0.00491 -0.00971 3.09898 D50 -0.96947 -0.00006 -0.00428 -0.00388 -0.00818 -0.97765 D51 1.03302 -0.00011 -0.00510 -0.00454 -0.00965 1.02337 D52 -1.14655 -0.00003 -0.00412 -0.00393 -0.00806 -1.15461 D53 1.05847 0.00007 -0.00362 -0.00290 -0.00653 1.05194 D54 3.06096 0.00002 -0.00444 -0.00356 -0.00800 3.05297 D55 0.69747 0.00011 -0.00556 -0.00232 -0.00788 0.68959 D56 -1.51160 0.00011 -0.00600 -0.00009 -0.00608 -1.51767 D57 2.72953 0.00012 -0.00611 -0.00018 -0.00630 2.72323 D58 -0.97658 0.00001 -0.00010 0.00227 0.00217 -0.97441 D59 3.11082 0.00007 -0.00021 0.00199 0.00178 3.11260 D60 1.11310 -0.00001 0.00017 0.00194 0.00210 1.11520 D61 -3.10402 -0.00001 0.00133 0.00122 0.00255 -3.10147 D62 0.98338 0.00005 0.00122 0.00094 0.00215 0.98553 D63 -1.01434 -0.00004 0.00160 0.00089 0.00248 -1.01186 D64 1.08230 -0.00004 0.00080 0.00113 0.00193 1.08423 D65 -1.11348 0.00002 0.00069 0.00085 0.00154 -1.11195 D66 -3.11121 -0.00007 0.00107 0.00080 0.00186 -3.10934 D67 0.82385 0.00006 0.00795 -0.00078 0.00718 0.83102 D68 2.95197 -0.00007 0.00633 0.00022 0.00655 2.95852 D69 -1.25442 0.00004 0.00711 0.00060 0.00770 -1.24672 D70 -1.23603 0.00009 0.00636 0.00980 0.01618 -1.21985 D71 0.94791 0.00010 0.00733 0.01099 0.01831 0.96621 D72 2.98785 0.00015 0.00705 0.01068 0.01773 3.00558 Item Value Threshold Converged? Maximum Force 0.000605 0.002500 YES RMS Force 0.000128 0.001667 YES Maximum Displacement 0.026558 0.010000 NO RMS Displacement 0.005963 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530984 0.000000 3 C 1.531427 2.525065 0.000000 4 C 2.555564 2.950028 1.539787 0.000000 5 C 2.536058 1.528236 2.970908 2.541014 0.000000 6 C 2.989522 2.521196 2.574439 1.553040 1.537572 7 O 2.431534 1.419353 3.779428 4.255193 2.381591 8 O 3.779345 2.420255 4.273113 3.777196 1.414512 9 O 1.423924 2.422798 2.448102 3.814505 3.782509 10 O 4.307143 3.786704 3.819390 2.454628 2.456791 11 O 2.444523 3.068209 1.443848 2.456817 3.701210 12 O 3.786910 4.245722 2.421167 1.412932 3.802726 13 H 1.097067 2.142691 2.158050 2.852957 2.787397 14 H 2.163579 1.106525 2.787301 3.304740 2.142133 15 H 2.162391 3.469263 1.093574 2.160569 3.936367 16 H 2.836600 3.361456 2.149875 1.099885 2.796010 17 H 2.752278 2.142903 3.303906 2.778507 1.107637 18 H 3.383198 2.768513 2.867820 2.180200 2.149404 19 H 2.476393 1.929603 3.930043 4.716313 3.212620 20 H 3.903150 2.455265 4.705468 4.447073 1.921789 21 H 1.930122 2.794438 2.407776 3.872735 4.130884 22 H 4.431293 4.007477 4.085440 2.693980 2.590167 23 H 2.654539 2.750195 1.981412 2.626724 3.312165 24 H 3.859348 4.323815 2.402633 1.925373 4.131338 6 7 8 9 10 6 C 0.000000 7 O 3.748558 0.000000 8 O 2.405351 2.782667 0.000000 9 O 4.294974 2.849691 4.842716 0.000000 10 O 1.411908 4.836649 2.835178 5.663579 0.000000 11 O 3.131351 4.355521 4.743688 2.809490 4.392773 12 O 2.465023 5.607217 4.866671 4.865627 2.886643 13 H 3.393493 2.641998 4.079412 2.026828 4.518357 14 H 2.744322 2.066700 2.650284 2.686009 4.042470 15 H 3.506154 4.579265 5.292535 2.735055 4.604928 16 H 2.154033 4.456333 4.085272 4.153714 2.688642 17 H 2.161355 2.625683 2.077236 4.055129 2.741343 18 H 1.098959 4.044665 2.622033 4.476237 1.988731 19 H 4.435571 0.973053 3.702834 2.369558 5.633626 20 H 3.227784 2.286110 0.972619 4.788520 3.762780 21 H 4.385333 3.454848 5.137023 0.974441 5.787517 22 H 1.947605 4.901941 3.058073 5.844377 0.971081 23 H 2.779139 4.054402 4.131141 3.114333 4.046390 24 H 2.821958 5.732766 5.131641 4.734447 3.451958 11 12 13 14 15 11 O 0.000000 12 O 2.803770 0.000000 13 H 3.375622 4.140740 0.000000 14 H 2.770609 4.381116 3.058187 0.000000 15 H 2.006541 2.676412 2.452619 3.801971 0.000000 16 H 3.376328 2.017272 2.694627 3.993142 2.431359 17 H 4.349998 4.095937 2.546827 3.049019 4.069142 18 H 2.883375 2.720193 4.053487 2.531537 3.869554 19 H 4.385827 6.028464 2.745320 2.361470 4.604809 20 H 5.201081 5.645239 4.131199 2.758660 5.695585 21 H 2.246094 4.716140 2.782482 2.690678 2.703943 22 H 4.918638 3.265464 4.402536 4.493996 4.758517 23 H 0.971904 3.062756 3.674605 2.178606 2.825364 24 H 2.252688 0.973139 4.428273 4.233280 2.686994 16 17 18 19 20 16 H 0.000000 17 H 2.579043 0.000000 18 H 3.064075 3.059501 0.000000 19 H 4.952809 3.456446 4.651208 0.000000 20 H 4.682909 2.364483 3.451757 3.207765 0.000000 21 H 4.423250 4.595321 4.352289 3.004138 5.183152 22 H 2.519186 2.460120 2.804522 5.730849 3.874783 23 H 3.649390 4.156225 2.259275 4.186002 4.611399 24 H 2.783949 4.618299 2.717601 6.056621 5.886537 21 22 23 24 21 H 0.000000 22 H 6.110406 0.000000 23 H 2.577741 4.692219 0.000000 24 H 4.394378 4.001743 2.515080 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 1.246717 -0.758358 -0.558717 2 6 0 1.241597 0.588273 0.169618 3 6 0 -0.032758 -1.547555 -0.266516 4 6 0 -1.308354 -0.723895 -0.522214 5 6 0 0.008468 1.421723 -0.177169 6 6 0 -1.278540 0.660499 0.180991 7 8 0 2.389031 1.352335 -0.168266 8 8 0 0.026929 2.652013 0.520606 9 8 0 2.414251 -1.496881 -0.213743 10 8 0 -2.446630 1.406901 -0.087208 11 8 0 -0.013580 -2.057927 1.083984 12 8 0 -2.451182 -1.478422 -0.174348 13 1 0 1.313196 -0.562860 -1.636175 14 1 0 1.231611 0.410710 1.261758 15 1 0 -0.060310 -2.450183 -0.883289 16 1 0 -1.381149 -0.540441 -1.604246 17 1 0 0.018715 1.599737 -1.270359 18 1 0 -1.297680 0.516990 1.270371 19 1 0 3.148743 0.751645 -0.074246 20 1 0 0.921995 3.011996 0.397091 21 1 0 2.173906 -2.014508 0.576087 22 1 0 -2.427481 1.675498 -1.020207 23 1 0 -0.035182 -1.306653 1.700196 24 1 0 -2.219689 -1.960196 0.638859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0773311 0.9414337 0.5574780 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.7180956668 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) = -687.137459264 A.U. after 10 cycles Convg = 0.4974D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000252565 RMS 0.000058494 Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.59D-01 RLast= 6.88D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00290 0.00426 0.00446 0.00552 0.00788 Eigenvalues --- 0.00989 0.01151 0.01305 0.01538 0.02102 Eigenvalues --- 0.02118 0.04136 0.04203 0.04265 0.04750 Eigenvalues --- 0.04794 0.05109 0.05338 0.05739 0.05878 Eigenvalues --- 0.05949 0.06348 0.06973 0.07028 0.07199 Eigenvalues --- 0.07535 0.07673 0.10549 0.10989 0.11875 Eigenvalues --- 0.15854 0.15920 0.16161 0.16391 0.16490 Eigenvalues --- 0.17042 0.17345 0.17589 0.18401 0.18591 Eigenvalues --- 0.19704 0.20714 0.26060 0.26118 0.26559 Eigenvalues --- 0.27207 0.27813 0.28950 0.33767 0.34292 Eigenvalues --- 0.34357 0.34400 0.34486 0.34542 0.39407 Eigenvalues --- 0.41076 0.41439 0.41918 0.42942 0.44395 Eigenvalues --- 0.51054 0.51344 0.51373 0.51430 0.51644 Eigenvalues --- 0.517101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.91977 0.04630 0.10544 -0.07967 -0.03264 DIIS coeff's: 0.03954 -0.02555 0.02922 -0.01618 0.01377 Cosine: 0.918 > 0.500 Length: 0.853 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00225684 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89314 -0.00000 0.00017 -0.00006 0.00011 2.89325 R2 2.89398 -0.00020 -0.00013 -0.00049 -0.00062 2.89336 R3 2.69083 0.00000 0.00007 -0.00019 -0.00012 2.69070 R4 2.07316 0.00002 -0.00005 0.00006 0.00001 2.07316 R5 2.88795 0.00004 -0.00005 0.00025 0.00021 2.88815 R6 2.68219 -0.00000 0.00008 -0.00006 0.00002 2.68221 R7 2.09103 0.00002 0.00001 0.00008 0.00010 2.09112 R8 2.90978 0.00016 -0.00017 0.00066 0.00048 2.91025 R9 2.72848 0.00015 -0.00001 0.00068 0.00067 2.72915 R10 2.06656 0.00000 -0.00001 -0.00003 -0.00004 2.06651 R11 2.93482 0.00003 -0.00004 -0.00007 -0.00012 2.93470 R12 2.67005 0.00009 0.00027 -0.00025 0.00002 2.67007 R13 2.07848 -0.00002 -0.00011 0.00008 -0.00003 2.07845 R14 2.90559 -0.00004 -0.00001 -0.00028 -0.00028 2.90531 R15 2.67304 -0.00014 0.00001 -0.00029 -0.00028 2.67276 R16 2.09313 0.00001 0.00001 0.00000 0.00002 2.09315 R17 2.66812 -0.00005 -0.00000 -0.00009 -0.00009 2.66802 R18 2.07673 0.00001 -0.00002 0.00004 0.00003 2.07676 R19 1.83880 -0.00002 0.00005 -0.00012 -0.00008 1.83873 R20 1.83798 -0.00002 0.00000 -0.00006 -0.00006 1.83792 R21 1.84143 0.00008 0.00009 0.00010 0.00018 1.84161 R22 1.83508 -0.00001 0.00001 -0.00005 -0.00004 1.83504 R23 1.83663 -0.00005 0.00005 -0.00011 -0.00007 1.83656 R24 1.83897 -0.00010 0.00003 -0.00025 -0.00022 1.83875 A1 1.93876 0.00006 0.00024 0.00024 0.00048 1.93924 A2 1.92164 -0.00001 -0.00006 0.00019 0.00013 1.92177 A3 1.88671 -0.00001 0.00027 -0.00025 0.00002 1.88673 A4 1.95146 -0.00008 -0.00051 -0.00061 -0.00113 1.95033 A5 1.90694 -0.00003 -0.00010 0.00024 0.00014 1.90709 A6 1.85530 0.00009 0.00019 0.00020 0.00038 1.85568 A7 1.95459 -0.00002 0.00022 0.00019 0.00042 1.95501 A8 1.93643 0.00004 -0.00012 0.00017 0.00005 1.93649 A9 1.90544 -0.00001 -0.00007 -0.00005 -0.00013 1.90531 A10 1.88043 -0.00003 0.00020 -0.00062 -0.00043 1.88000 A11 1.87990 0.00001 -0.00017 0.00015 -0.00002 1.87988 A12 1.90566 -0.00000 -0.00006 0.00015 0.00009 1.90575 A13 1.96577 0.00002 0.00038 0.00017 0.00054 1.96631 A14 1.92787 -0.00013 -0.00062 -0.00035 -0.00096 1.92690 A15 1.91643 0.00003 0.00022 -0.00026 -0.00004 1.91639 A16 1.93415 0.00012 -0.00012 0.00013 0.00001 1.93416 A17 1.90391 -0.00002 -0.00006 0.00040 0.00034 1.90425 A18 1.80915 -0.00002 0.00019 -0.00011 0.00009 1.80924 A19 1.96680 -0.00004 -0.00003 0.00002 -0.00002 1.96678 A20 1.92146 0.00016 0.00016 0.00085 0.00102 1.92247 A21 1.88327 -0.00006 -0.00035 -0.00008 -0.00044 1.88283 A22 1.96067 -0.00006 0.00051 -0.00028 0.00022 1.96090 A23 1.87343 0.00003 -0.00022 -0.00002 -0.00023 1.87319 A24 1.85224 -0.00003 -0.00013 -0.00054 -0.00067 1.85157 A25 1.93108 -0.00000 -0.00015 0.00015 0.00001 1.93109 A26 1.93036 -0.00001 -0.00007 0.00006 -0.00001 1.93036 A27 1.87984 -0.00002 0.00015 -0.00051 -0.00035 1.87949 A28 1.90352 0.00002 0.00001 0.00012 0.00013 1.90365 A29 1.89358 0.00001 0.00004 0.00006 0.00010 1.89368 A30 1.92512 0.00000 0.00001 0.00010 0.00012 1.92524 A31 1.93041 0.00003 -0.00020 0.00006 -0.00014 1.93027 A32 1.94910 -0.00002 -0.00000 -0.00002 -0.00003 1.94908 A33 1.90933 -0.00001 0.00001 -0.00005 -0.00004 1.90929 A34 1.96765 -0.00002 0.00003 0.00011 0.00014 1.96779 A35 1.88613 0.00001 0.00010 -0.00004 0.00006 1.88620 A36 1.81618 0.00000 0.00009 -0.00007 0.00002 1.81619 A37 1.85028 0.00008 0.00014 0.00033 0.00047 1.85074 A38 1.84552 -0.00000 -0.00011 0.00018 0.00008 1.84559 A39 1.84382 0.00009 -0.00047 0.00055 0.00008 1.84390 A40 1.88853 -0.00001 -0.00009 0.00011 0.00002 1.88855 A41 1.89600 0.00001 0.00013 -0.00025 -0.00013 1.89587 A42 1.85220 0.00025 0.00073 0.00013 0.00085 1.85305 D1 -0.97642 -0.00001 0.00110 0.00063 0.00173 -0.97469 D2 -3.07832 0.00001 0.00077 0.00117 0.00195 -3.07637 D3 1.10389 -0.00001 0.00097 0.00091 0.00188 1.10577 D4 3.13539 0.00007 0.00164 0.00111 0.00274 3.13814 D5 1.03350 0.00008 0.00131 0.00165 0.00296 1.03646 D6 -1.06748 0.00007 0.00151 0.00139 0.00290 -1.06458 D7 1.11559 -0.00002 0.00129 0.00091 0.00220 1.11779 D8 -0.98630 -0.00001 0.00097 0.00146 0.00242 -0.98388 D9 -3.08728 -0.00002 0.00116 0.00119 0.00236 -3.08493 D10 0.90393 -0.00001 -0.00122 -0.00063 -0.00185 0.90208 D11 -1.26912 -0.00007 -0.00087 -0.00066 -0.00152 -1.27065 D12 3.02937 0.00001 -0.00089 -0.00018 -0.00107 3.02830 D13 3.05832 -0.00004 -0.00148 -0.00065 -0.00214 3.05618 D14 0.88526 -0.00010 -0.00114 -0.00068 -0.00182 0.88345 D15 -1.09943 -0.00002 -0.00115 -0.00021 -0.00136 -1.10079 D16 -1.17600 -0.00000 -0.00163 -0.00062 -0.00226 -1.17826 D17 2.93413 -0.00007 -0.00128 -0.00065 -0.00193 2.93220 D18 0.94944 0.00001 -0.00130 -0.00018 -0.00148 0.94796 D19 1.55768 -0.00010 -0.00717 0.00007 -0.00709 1.55059 D20 -0.60635 -0.00011 -0.00707 0.00006 -0.00701 -0.61336 D21 -2.68601 -0.00007 -0.00678 -0.00001 -0.00679 -2.69281 D22 1.02037 -0.00002 -0.00008 -0.00040 -0.00048 1.01989 D23 3.13158 -0.00001 -0.00021 -0.00011 -0.00031 3.13127 D24 -1.04665 -0.00002 -0.00014 -0.00026 -0.00039 -1.04705 D25 -3.12865 0.00000 0.00005 -0.00049 -0.00044 -3.12908 D26 -1.01743 0.00002 -0.00008 -0.00019 -0.00027 -1.01770 D27 1.08752 0.00001 -0.00001 -0.00034 -0.00035 1.08717 D28 -1.07492 -0.00001 -0.00001 -0.00056 -0.00057 -1.07548 D29 1.03629 0.00001 -0.00014 -0.00026 -0.00040 1.03590 D30 3.14124 -0.00000 -0.00007 -0.00041 -0.00048 3.14077 D31 -0.84133 -0.00003 -0.00009 -0.00189 -0.00198 -0.84331 D32 -2.98667 -0.00002 -0.00042 -0.00182 -0.00225 -2.98892 D33 1.25952 -0.00002 -0.00029 -0.00174 -0.00204 1.25748 D34 -0.88780 0.00006 0.00034 0.00041 0.00075 -0.88705 D35 -3.09162 0.00005 -0.00043 0.00010 -0.00033 -3.09195 D36 1.17743 0.00003 -0.00017 0.00034 0.00017 1.17761 D37 1.28179 -0.00002 -0.00028 0.00017 -0.00010 1.28169 D38 -0.92202 -0.00003 -0.00105 -0.00013 -0.00119 -0.92320 D39 -2.93615 -0.00004 -0.00079 0.00010 -0.00068 -2.93684 D40 -3.02032 0.00002 -0.00013 0.00034 0.00020 -3.02012 D41 1.05905 0.00001 -0.00091 0.00003 -0.00088 1.05817 D42 -0.95509 -0.00001 -0.00064 0.00027 -0.00038 -0.95547 D43 1.14033 -0.00003 -0.00226 0.00052 -0.00173 1.13860 D44 -1.05070 -0.00004 -0.00220 0.00047 -0.00173 -1.05243 D45 -3.09095 -0.00007 -0.00218 0.00000 -0.00218 -3.09313 D46 0.91639 -0.00005 0.00057 -0.00019 0.00038 0.91676 D47 3.12294 -0.00006 0.00045 -0.00002 0.00043 3.12337 D48 -1.15922 -0.00007 0.00056 -0.00014 0.00041 -1.15881 D49 3.09898 0.00008 0.00118 0.00073 0.00191 3.10089 D50 -0.97765 0.00007 0.00106 0.00091 0.00196 -0.97569 D51 1.02337 0.00006 0.00116 0.00078 0.00194 1.02532 D52 -1.15461 0.00003 0.00116 -0.00009 0.00108 -1.15353 D53 1.05194 0.00001 0.00104 0.00009 0.00113 1.05307 D54 3.05297 0.00001 0.00115 -0.00004 0.00111 3.05408 D55 0.68959 0.00007 0.00844 -0.00000 0.00844 0.69803 D56 -1.51767 0.00005 0.00797 -0.00047 0.00750 -1.51018 D57 2.72323 0.00007 0.00804 0.00003 0.00806 2.73130 D58 -0.97441 -0.00000 -0.00071 0.00012 -0.00060 -0.97501 D59 3.11260 0.00001 -0.00057 0.00002 -0.00056 3.11204 D60 1.11520 0.00001 -0.00076 0.00007 -0.00069 1.11451 D61 -3.10147 -0.00000 -0.00054 -0.00014 -0.00068 -3.10215 D62 0.98553 0.00001 -0.00040 -0.00024 -0.00064 0.98489 D63 -1.01186 0.00001 -0.00058 -0.00019 -0.00078 -1.01264 D64 1.08423 -0.00002 -0.00058 -0.00037 -0.00096 1.08327 D65 -1.11195 -0.00001 -0.00044 -0.00048 -0.00092 -1.11287 D66 -3.10934 -0.00001 -0.00063 -0.00043 -0.00105 -3.11040 D67 0.83102 -0.00004 0.00026 -0.00149 -0.00123 0.82979 D68 2.95852 -0.00004 0.00003 -0.00118 -0.00114 2.95739 D69 -1.24672 -0.00002 0.00010 -0.00096 -0.00087 -1.24758 D70 -1.21985 0.00008 -0.00237 0.00852 0.00614 -1.21371 D71 0.96621 0.00009 -0.00262 0.00866 0.00604 0.97225 D72 3.00558 0.00010 -0.00243 0.00862 0.00619 3.01177 Item Value Threshold Converged? Maximum Force 0.000253 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.012765 0.010000 NO RMS Displacement 0.002258 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531044 0.000000 3 C 1.531101 2.525265 0.000000 4 C 2.555964 2.950111 1.540041 0.000000 5 C 2.536559 1.528346 2.970920 2.540715 0.000000 6 C 2.989779 2.521172 2.574583 1.552978 1.537423 7 O 2.431639 1.419365 3.779424 4.254870 2.381318 8 O 3.779568 2.420218 4.273209 3.776907 1.414363 9 O 1.423860 2.422908 2.446840 3.814059 3.782908 10 O 4.307706 3.786725 3.819517 2.454514 2.456738 11 O 2.443723 3.068637 1.444202 2.457324 3.701582 12 O 3.787669 4.246500 2.422245 1.412942 3.802624 13 H 1.097071 2.142759 2.157872 2.854592 2.789027 14 H 2.163576 1.106576 2.788474 3.305587 2.142251 15 H 2.162057 3.469297 1.093551 2.161028 3.936268 16 H 2.836857 3.360788 2.149756 1.099869 2.794972 17 H 2.752742 2.142742 3.303322 2.777805 1.107646 18 H 3.382628 2.768186 2.867693 2.180126 2.149330 19 H 2.477682 1.929905 3.931318 4.717221 3.212766 20 H 3.903050 2.454747 4.705211 4.446675 1.921688 21 H 1.930190 2.791225 2.408502 3.872490 4.128089 22 H 4.432194 4.009323 4.083812 2.691030 2.592698 23 H 2.652746 2.749727 1.981615 2.627859 3.312498 24 H 3.863088 4.325453 2.407745 1.925882 4.130181 6 7 8 9 10 6 C 0.000000 7 O 3.748263 0.000000 8 O 2.405222 2.782360 0.000000 9 O 4.294220 2.851500 4.842791 0.000000 10 O 1.411858 4.836330 2.834912 5.663220 0.000000 11 O 3.131663 4.356144 4.744305 2.806072 4.392899 12 O 2.465164 5.607527 4.866738 4.865373 2.885813 13 H 3.395322 2.641077 4.080561 2.027059 4.520944 14 H 2.744613 2.066815 2.650106 2.684753 4.042507 15 H 3.506403 4.578942 5.292480 2.734142 4.605258 16 H 2.153791 4.454901 4.084135 4.153941 2.688820 17 H 2.161304 2.624872 2.077196 4.056245 2.741818 18 H 1.098973 4.044426 2.622367 4.473952 1.988712 19 H 4.435821 0.973011 3.702143 2.372888 5.633816 20 H 3.227545 2.285443 0.972586 4.788602 3.762746 21 H 4.382220 3.453069 5.132742 0.974539 5.784650 22 H 1.947564 4.904245 3.061950 5.844974 0.971062 23 H 2.780090 4.054068 4.131836 3.109310 4.047351 24 H 2.819063 5.734461 5.129326 4.737658 3.446364 11 12 13 14 15 11 O 0.000000 12 O 2.805928 0.000000 13 H 3.375032 4.142181 0.000000 14 H 2.772018 4.383192 3.058177 0.000000 15 H 2.006891 2.677589 2.451877 3.803035 0.000000 16 H 3.376657 2.016772 2.696314 3.993250 2.431623 17 H 4.349899 4.094956 2.548646 3.048955 4.068344 18 H 2.883298 2.721170 4.054347 2.531476 3.869582 19 H 4.387102 6.030099 2.745349 2.361107 4.606061 20 H 5.201136 5.645197 4.131877 2.757529 5.695171 21 H 2.242818 4.716976 2.783824 2.684941 2.707768 22 H 4.917273 3.259792 4.405511 4.495785 4.756234 23 H 0.971868 3.066166 3.673504 2.178873 2.825597 24 H 2.258253 0.973022 4.432841 4.235532 2.694246 16 17 18 19 20 16 H 0.000000 17 H 2.577444 0.000000 18 H 3.063913 3.059509 0.000000 19 H 4.952986 3.456544 4.650970 0.000000 20 H 4.681764 2.364828 3.451576 3.206304 0.000000 21 H 4.424425 4.594118 4.346758 3.003887 5.178497 22 H 2.515960 2.463140 2.804789 5.733482 3.879297 23 H 3.650089 4.156179 2.260048 4.185547 4.611113 24 H 2.785039 4.617183 2.714006 6.060370 5.884785 21 22 23 24 21 H 0.000000 22 H 6.108598 0.000000 23 H 2.570060 4.692379 0.000000 24 H 4.398536 3.993416 2.519267 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 1.247253 -0.758380 -0.558643 2 6 0 1.241808 0.588746 0.168899 3 6 0 -0.032104 -1.547527 -0.267504 4 6 0 -1.308218 -0.723871 -0.522158 5 6 0 0.008040 1.421748 -0.177167 6 6 0 -1.278321 0.660092 0.181756 7 8 0 2.388370 1.353495 -0.170439 8 8 0 0.026550 2.652017 0.520340 9 8 0 2.413582 -1.497599 -0.211358 10 8 0 -2.446919 1.406126 -0.084995 11 8 0 -0.012052 -2.058637 1.083083 12 8 0 -2.451623 -1.478253 -0.175839 13 1 0 1.315146 -0.563581 -1.636144 14 1 0 1.232861 0.411699 1.261183 15 1 0 -0.059344 -2.449815 -0.884747 16 1 0 -1.380870 -0.539586 -1.604041 17 1 0 0.017823 1.599472 -1.270418 18 1 0 -1.296448 0.515929 1.271081 19 1 0 3.149055 0.754313 -0.075096 20 1 0 0.921701 3.011807 0.397132 21 1 0 2.173597 -2.009676 0.582311 22 1 0 -2.431449 1.670474 -1.019256 23 1 0 -0.031864 -1.307550 1.699527 24 1 0 -2.224214 -1.955529 0.641024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0773055 0.9414607 0.5574504 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.7115085222 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) SCF Done: E(RB+HF-LYP) = -687.137465031 A.U. after 8 cycles Convg = 0.6011D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000119462 RMS 0.000023711 Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.43D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00294 0.00402 0.00426 0.00494 0.00706 Eigenvalues --- 0.00854 0.01150 0.01288 0.01630 0.02104 Eigenvalues --- 0.02112 0.04154 0.04205 0.04255 0.04749 Eigenvalues --- 0.04826 0.05107 0.05366 0.05755 0.05908 Eigenvalues --- 0.05994 0.06518 0.06956 0.07029 0.07198 Eigenvalues --- 0.07602 0.07892 0.10523 0.11037 0.11869 Eigenvalues --- 0.15851 0.15917 0.16160 0.16340 0.16548 Eigenvalues --- 0.17161 0.17356 0.17510 0.18335 0.18671 Eigenvalues --- 0.19554 0.20708 0.26082 0.26366 0.26623 Eigenvalues --- 0.27690 0.28413 0.29166 0.33772 0.34298 Eigenvalues --- 0.34357 0.34408 0.34499 0.34544 0.39223 Eigenvalues --- 0.40967 0.41434 0.41967 0.42803 0.44469 Eigenvalues --- 0.51044 0.51315 0.51357 0.51444 0.51626 Eigenvalues --- 0.517411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.53400 -0.42008 -0.12216 -0.02035 0.03384 DIIS coeff's: -0.00300 0.00702 -0.01391 0.00545 0.00248 DIIS coeff's: -0.00328 Cosine: 0.952 > 0.500 Length: 1.039 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00256472 RMS(Int)= 0.00001460 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89325 -0.00001 0.00004 -0.00003 0.00001 2.89327 R2 2.89336 0.00006 -0.00048 0.00034 -0.00015 2.89322 R3 2.69070 -0.00000 -0.00021 0.00001 -0.00020 2.69050 R4 2.07316 -0.00000 -0.00003 -0.00001 -0.00003 2.07313 R5 2.88815 0.00001 0.00019 0.00011 0.00030 2.88846 R6 2.68221 -0.00000 -0.00006 0.00008 0.00002 2.68223 R7 2.09112 0.00000 0.00007 0.00001 0.00008 2.09120 R8 2.91025 -0.00003 0.00039 -0.00047 -0.00008 2.91017 R9 2.72915 0.00004 0.00061 0.00015 0.00076 2.72991 R10 2.06651 -0.00001 -0.00005 -0.00002 -0.00007 2.06644 R11 2.93470 0.00004 -0.00005 0.00006 0.00001 2.93472 R12 2.67007 -0.00003 0.00008 -0.00022 -0.00014 2.66993 R13 2.07845 -0.00000 0.00003 0.00001 0.00003 2.07848 R14 2.90531 0.00001 -0.00012 0.00005 -0.00007 2.90524 R15 2.67276 -0.00007 -0.00018 -0.00019 -0.00037 2.67239 R16 2.09315 0.00000 0.00001 0.00000 0.00001 2.09316 R17 2.66802 -0.00003 -0.00006 -0.00010 -0.00017 2.66786 R18 2.07676 0.00002 0.00004 -0.00002 0.00002 2.07678 R19 1.83873 0.00000 -0.00007 -0.00000 -0.00008 1.83865 R20 1.83792 0.00001 -0.00003 0.00001 -0.00003 1.83790 R21 1.84161 -0.00001 0.00008 -0.00003 0.00005 1.84166 R22 1.83504 0.00002 -0.00003 0.00006 0.00002 1.83507 R23 1.83656 -0.00001 -0.00003 -0.00000 -0.00003 1.83654 R24 1.83875 -0.00003 -0.00010 -0.00007 -0.00017 1.83858 A1 1.93924 -0.00000 0.00020 -0.00001 0.00020 1.93944 A2 1.92177 -0.00001 0.00045 0.00001 0.00046 1.92223 A3 1.88673 -0.00000 0.00002 -0.00020 -0.00017 1.88656 A4 1.95033 0.00001 -0.00062 0.00006 -0.00056 1.94977 A5 1.90709 0.00000 0.00013 0.00014 0.00027 1.90736 A6 1.85568 -0.00000 -0.00019 -0.00001 -0.00020 1.85548 A7 1.95501 -0.00000 0.00022 0.00011 0.00035 1.95536 A8 1.93649 0.00002 0.00002 0.00015 0.00016 1.93665 A9 1.90531 -0.00001 -0.00003 -0.00016 -0.00019 1.90512 A10 1.88000 -0.00001 -0.00029 -0.00001 -0.00030 1.87970 A11 1.87988 0.00001 0.00001 0.00002 0.00003 1.87991 A12 1.90575 -0.00001 0.00006 -0.00012 -0.00005 1.90570 A13 1.96631 0.00001 0.00029 0.00002 0.00032 1.96663 A14 1.92690 -0.00002 -0.00055 -0.00000 -0.00055 1.92635 A15 1.91639 0.00001 0.00002 0.00021 0.00022 1.91661 A16 1.93416 0.00003 -0.00019 -0.00022 -0.00041 1.93375 A17 1.90425 -0.00002 0.00039 -0.00006 0.00033 1.90458 A18 1.80924 -0.00001 0.00003 0.00006 0.00009 1.80933 A19 1.96678 -0.00003 -0.00011 -0.00021 -0.00031 1.96648 A20 1.92247 0.00003 0.00045 0.00017 0.00062 1.92309 A21 1.88283 -0.00001 -0.00010 -0.00034 -0.00044 1.88240 A22 1.96090 0.00001 0.00015 0.00028 0.00044 1.96133 A23 1.87319 0.00002 -0.00023 0.00029 0.00006 1.87325 A24 1.85157 -0.00002 -0.00021 -0.00023 -0.00044 1.85113 A25 1.93109 -0.00000 0.00006 -0.00017 -0.00011 1.93099 A26 1.93036 -0.00002 0.00005 -0.00031 -0.00026 1.93010 A27 1.87949 0.00000 -0.00033 0.00016 -0.00016 1.87932 A28 1.90365 0.00002 0.00008 0.00009 0.00017 1.90382 A29 1.89368 -0.00000 0.00008 0.00008 0.00016 1.89384 A30 1.92524 0.00000 0.00005 0.00016 0.00021 1.92545 A31 1.93027 0.00002 -0.00000 -0.00011 -0.00010 1.93017 A32 1.94908 0.00002 -0.00009 0.00020 0.00011 1.94919 A33 1.90929 -0.00000 -0.00005 0.00018 0.00013 1.90942 A34 1.96779 -0.00003 0.00016 -0.00009 0.00006 1.96786 A35 1.88620 0.00001 -0.00002 0.00005 0.00003 1.88622 A36 1.81619 -0.00001 -0.00001 -0.00022 -0.00022 1.81597 A37 1.85074 0.00002 0.00021 0.00024 0.00044 1.85119 A38 1.84559 -0.00001 0.00013 -0.00015 -0.00002 1.84558 A39 1.84390 -0.00002 -0.00039 -0.00022 -0.00061 1.84329 A40 1.88855 -0.00001 0.00009 -0.00017 -0.00008 1.88848 A41 1.89587 -0.00001 -0.00016 -0.00012 -0.00029 1.89559 A42 1.85305 0.00012 0.00061 0.00016 0.00078 1.85383 D1 -0.97469 0.00001 0.00082 0.00043 0.00125 -0.97345 D2 -3.07637 0.00001 0.00103 0.00026 0.00129 -3.07508 D3 1.10577 0.00001 0.00096 0.00042 0.00137 1.10714 D4 3.13814 -0.00000 0.00115 0.00036 0.00150 3.13964 D5 1.03646 -0.00001 0.00135 0.00019 0.00154 1.03800 D6 -1.06458 0.00000 0.00128 0.00034 0.00163 -1.06296 D7 1.11779 0.00001 0.00111 0.00048 0.00159 1.11938 D8 -0.98388 0.00000 0.00132 0.00031 0.00163 -0.98225 D9 -3.08493 0.00001 0.00125 0.00046 0.00172 -3.08321 D10 0.90208 0.00001 -0.00070 -0.00008 -0.00077 0.90131 D11 -1.27065 -0.00002 -0.00025 0.00020 -0.00004 -1.27069 D12 3.02830 0.00000 0.00002 0.00001 0.00003 3.02833 D13 3.05618 0.00001 -0.00041 -0.00003 -0.00044 3.05573 D14 0.88345 -0.00002 0.00004 0.00025 0.00029 0.88373 D15 -1.10079 -0.00000 0.00030 0.00006 0.00036 -1.10043 D16 -1.17826 0.00002 -0.00093 0.00008 -0.00085 -1.17911 D17 2.93220 -0.00001 -0.00048 0.00036 -0.00012 2.93207 D18 0.94796 0.00000 -0.00022 0.00017 -0.00005 0.94791 D19 1.55059 -0.00001 -0.00699 0.00010 -0.00689 1.54370 D20 -0.61336 -0.00001 -0.00714 0.00006 -0.00708 -0.62043 D21 -2.69281 -0.00002 -0.00683 -0.00014 -0.00697 -2.69977 D22 1.01989 -0.00000 -0.00043 -0.00012 -0.00055 1.01934 D23 3.13127 0.00000 -0.00026 -0.00033 -0.00059 3.13068 D24 -1.04705 -0.00000 -0.00036 -0.00022 -0.00058 -1.04763 D25 -3.12908 0.00001 -0.00047 0.00013 -0.00033 -3.12942 D26 -1.01770 0.00002 -0.00029 -0.00008 -0.00037 -1.01807 D27 1.08717 0.00001 -0.00040 0.00003 -0.00037 1.08680 D28 -1.07548 -0.00000 -0.00054 -0.00000 -0.00054 -1.07602 D29 1.03590 0.00001 -0.00036 -0.00021 -0.00057 1.03532 D30 3.14077 0.00000 -0.00047 -0.00010 -0.00057 3.14020 D31 -0.84331 -0.00001 -0.00145 -0.00150 -0.00295 -0.84625 D32 -2.98892 -0.00002 -0.00155 -0.00173 -0.00328 -2.99220 D33 1.25748 -0.00001 -0.00144 -0.00168 -0.00312 1.25436 D34 -0.88705 0.00000 0.00024 -0.00049 -0.00025 -0.88730 D35 -3.09195 -0.00002 -0.00024 -0.00084 -0.00108 -3.09303 D36 1.17761 0.00000 -0.00018 -0.00047 -0.00064 1.17696 D37 1.28169 0.00000 -0.00041 -0.00065 -0.00106 1.28064 D38 -0.92320 -0.00002 -0.00089 -0.00100 -0.00189 -0.92509 D39 -2.93684 0.00000 -0.00082 -0.00063 -0.00145 -2.93828 D40 -3.02012 -0.00001 -0.00026 -0.00073 -0.00099 -3.02111 D41 1.05817 -0.00002 -0.00074 -0.00108 -0.00182 1.05635 D42 -0.95547 -0.00000 -0.00067 -0.00071 -0.00138 -0.95685 D43 1.13860 -0.00001 -0.00120 -0.00038 -0.00158 1.13702 D44 -1.05243 -0.00003 -0.00105 -0.00024 -0.00129 -1.05373 D45 -3.09313 -0.00001 -0.00143 -0.00010 -0.00153 -3.09466 D46 0.91676 0.00000 0.00007 0.00082 0.00089 0.91765 D47 3.12337 -0.00001 0.00022 0.00076 0.00098 3.12435 D48 -1.15881 -0.00001 0.00013 0.00071 0.00084 -1.15797 D49 3.10089 0.00003 0.00072 0.00111 0.00183 3.10272 D50 -0.97569 0.00002 0.00087 0.00105 0.00192 -0.97377 D51 1.02532 0.00002 0.00078 0.00100 0.00178 1.02710 D52 -1.15353 0.00002 0.00041 0.00116 0.00157 -1.15196 D53 1.05307 0.00001 0.00056 0.00110 0.00166 1.05473 D54 3.05408 0.00001 0.00047 0.00106 0.00152 3.05560 D55 0.69803 0.00003 0.00519 0.00127 0.00646 0.70449 D56 -1.51018 0.00003 0.00486 0.00120 0.00605 -1.50413 D57 2.73130 0.00002 0.00518 0.00083 0.00601 2.73731 D58 -0.97501 -0.00000 -0.00008 -0.00044 -0.00052 -0.97552 D59 3.11204 -0.00001 -0.00008 -0.00054 -0.00063 3.11141 D60 1.11451 0.00001 -0.00015 -0.00025 -0.00041 1.11410 D61 -3.10215 0.00001 -0.00023 0.00000 -0.00023 -3.10239 D62 0.98489 0.00000 -0.00024 -0.00010 -0.00035 0.98455 D63 -1.01264 0.00002 -0.00031 0.00019 -0.00012 -1.01276 D64 1.08327 -0.00000 -0.00039 -0.00029 -0.00068 1.08259 D65 -1.11287 -0.00001 -0.00040 -0.00040 -0.00079 -1.11366 D66 -3.11040 0.00001 -0.00047 -0.00011 -0.00057 -3.11097 D67 0.82979 -0.00002 -0.00078 -0.00065 -0.00143 0.82836 D68 2.95739 -0.00003 -0.00062 -0.00101 -0.00162 2.95576 D69 -1.24758 -0.00002 -0.00044 -0.00076 -0.00120 -1.24878 D70 -1.21371 0.00008 0.00442 0.00977 0.01419 -1.19952 D71 0.97225 0.00009 0.00448 0.00971 0.01419 0.98644 D72 3.01177 0.00008 0.00453 0.00958 0.01412 3.02589 Item Value Threshold Converged? Maximum Force 0.000119 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.021749 0.010000 NO RMS Displacement 0.002567 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531052 0.000000 3 C 1.531024 2.525378 0.000000 4 C 2.556138 2.950221 1.539997 0.000000 5 C 2.536993 1.528505 2.970892 2.540601 0.000000 6 C 2.989852 2.521180 2.574290 1.552984 1.537388 7 O 2.431789 1.419375 3.779526 4.254678 2.381197 8 O 3.779554 2.419979 4.272934 3.776749 1.414169 9 O 1.423753 2.423217 2.446223 3.813724 3.783415 10 O 4.308071 3.786724 3.819294 2.454538 2.456689 11 O 2.443516 3.068490 1.444605 2.457265 3.701004 12 O 3.788050 4.247231 2.422669 1.412867 3.802724 13 H 1.097054 2.142624 2.157991 2.855452 2.790100 14 H 2.163470 1.106618 2.789148 3.306385 2.142443 15 H 2.162124 3.469443 1.093514 2.161204 3.936496 16 H 2.836421 3.359910 2.149402 1.099887 2.794128 17 H 2.753389 2.142762 3.303222 2.777476 1.107651 18 H 3.382064 2.767972 2.867067 2.180231 2.149326 19 H 2.479430 1.930191 3.932921 4.718384 3.213090 20 H 3.902557 2.453789 4.704508 4.446313 1.921498 21 H 1.929695 2.787829 2.409419 3.872385 4.125316 22 H 4.432607 4.013249 4.079523 2.684450 2.598540 23 H 2.651537 2.748529 1.981771 2.628085 3.311184 24 H 3.866058 4.327119 2.411373 1.926287 4.129621 6 7 8 9 10 6 C 0.000000 7 O 3.748114 0.000000 8 O 2.405179 2.782007 0.000000 9 O 4.293797 2.852943 4.842858 0.000000 10 O 1.411770 4.836153 2.834809 5.663058 0.000000 11 O 3.130521 4.356371 4.743238 2.805025 4.391502 12 O 2.465466 5.607864 4.867024 4.865220 2.885377 13 H 3.396398 2.640387 4.081191 2.026809 4.522717 14 H 2.744919 2.066819 2.649650 2.684278 4.042500 15 H 3.506370 4.579090 5.292413 2.733454 4.605476 16 H 2.153854 4.453407 4.083382 4.153319 2.689682 17 H 2.161395 2.624389 2.077183 4.057243 2.742291 18 H 1.098982 4.044290 2.622481 4.472574 1.988475 19 H 4.436171 0.972970 3.701152 2.376060 5.634126 20 H 3.227338 2.284482 0.972573 4.788277 3.762924 21 H 4.379474 3.450484 5.128317 0.974567 5.782094 22 H 1.947444 4.910150 3.071854 5.845289 0.971075 23 H 2.778872 4.053133 4.130044 3.107217 4.045912 24 H 2.816990 5.736152 5.127798 4.740669 3.441989 11 12 13 14 15 11 O 0.000000 12 O 2.807240 0.000000 13 H 3.375111 4.142727 0.000000 14 H 2.772206 4.385162 3.057978 0.000000 15 H 2.007275 2.677602 2.452202 3.803531 0.000000 16 H 3.376664 2.016396 2.696603 3.993140 2.431971 17 H 4.349506 4.094311 2.550119 3.049041 4.068661 18 H 2.881393 2.722451 4.054711 2.531532 3.869010 19 H 4.388226 6.031770 2.746573 2.360181 4.608046 20 H 5.199488 5.645241 4.132086 2.755811 5.694737 21 H 2.242055 4.718057 2.784413 2.679601 2.710943 22 H 4.912499 3.248822 4.407248 4.499585 4.750642 23 H 0.971854 3.068688 3.672662 2.178074 2.825792 24 H 2.262280 0.972934 4.436130 4.237905 2.698663 16 17 18 19 20 16 H 0.000000 17 H 2.576240 0.000000 18 H 3.064085 3.059599 0.000000 19 H 4.953321 3.457307 4.650621 0.000000 20 H 4.680883 2.365279 3.451104 3.204250 0.000000 21 H 4.424844 4.592758 4.342222 3.002573 5.173186 22 H 2.509038 2.469312 2.805192 5.739197 3.890080 23 H 3.649969 4.155011 2.258275 4.184830 4.608426 24 H 2.785904 4.616608 2.711727 6.063842 5.883508 21 22 23 24 21 H 0.000000 22 H 6.106212 0.000000 23 H 2.565959 4.689307 0.000000 24 H 4.402643 3.981234 2.522966 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 1.246722 -0.760115 -0.558446 2 6 0 1.242853 0.587535 0.168152 3 6 0 -0.033734 -1.547418 -0.267550 4 6 0 -1.308880 -0.722358 -0.522241 5 6 0 0.009603 1.421791 -0.177449 6 6 0 -1.277209 0.661308 0.182193 7 8 0 2.389750 1.351284 -0.172344 8 8 0 0.029926 2.651822 0.520035 9 8 0 2.411383 -1.501324 -0.210242 10 8 0 -2.445243 1.408534 -0.083223 11 8 0 -0.014335 -2.057581 1.083835 12 8 0 -2.453658 -1.475287 -0.177605 13 1 0 1.315761 -0.565995 -1.635980 14 1 0 1.234572 0.411046 1.260574 15 1 0 -0.061975 -2.450095 -0.884113 16 1 0 -1.380504 -0.537628 -1.604136 17 1 0 0.019218 1.599341 -1.270735 18 1 0 -1.294724 0.516873 1.271502 19 1 0 3.150581 0.752748 -0.074566 20 1 0 0.925823 3.009929 0.397453 21 1 0 2.171469 -2.007459 0.587284 22 1 0 -2.436580 1.662232 -1.020532 23 1 0 -0.031914 -1.305761 1.699431 24 1 0 -2.230447 -1.949276 0.642219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0774705 0.9413352 0.5574956 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.7167743443 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) = -687.137469476 A.U. after 9 cycles Convg = 0.8077D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000136834 RMS 0.000028400 Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 3.12D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00220 0.00307 0.00424 0.00463 0.00661 Eigenvalues --- 0.00822 0.01134 0.01285 0.01865 0.02106 Eigenvalues --- 0.02157 0.04176 0.04211 0.04272 0.04750 Eigenvalues --- 0.04838 0.05105 0.05372 0.05753 0.05906 Eigenvalues --- 0.05997 0.06626 0.06984 0.07054 0.07204 Eigenvalues --- 0.07606 0.08051 0.10525 0.11041 0.11983 Eigenvalues --- 0.15861 0.15924 0.16190 0.16397 0.16548 Eigenvalues --- 0.17242 0.17385 0.17588 0.18469 0.18787 Eigenvalues --- 0.19534 0.20767 0.26128 0.26348 0.26616 Eigenvalues --- 0.27709 0.28740 0.29558 0.33783 0.34309 Eigenvalues --- 0.34367 0.34417 0.34509 0.34552 0.39761 Eigenvalues --- 0.41265 0.41434 0.42099 0.43225 0.44939 Eigenvalues --- 0.51045 0.51345 0.51353 0.51439 0.51624 Eigenvalues --- 0.519651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 2.60627 -1.68360 -0.00870 0.17051 -0.10866 DIIS coeff's: 0.04076 0.01070 -0.03153 0.02784 -0.02308 DIIS coeff's: 0.00494 -0.00544 Cosine: 0.920 > 0.500 Length: 1.689 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00496847 RMS(Int)= 0.00008218 Iteration 2 RMS(Cart)= 0.00007865 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89327 -0.00001 -0.00007 0.00007 -0.00000 2.89326 R2 2.89322 0.00014 0.00013 -0.00020 -0.00007 2.89315 R3 2.69050 0.00006 -0.00012 0.00004 -0.00008 2.69042 R4 2.07313 -0.00000 0.00001 -0.00001 -0.00000 2.07313 R5 2.88846 -0.00002 0.00042 0.00001 0.00043 2.88889 R6 2.68223 -0.00001 0.00000 -0.00001 -0.00000 2.68223 R7 2.09120 -0.00000 0.00010 -0.00003 0.00007 2.09128 R8 2.91017 -0.00005 -0.00026 -0.00001 -0.00026 2.90991 R9 2.72991 -0.00011 0.00090 -0.00035 0.00055 2.73046 R10 2.06644 -0.00001 -0.00008 0.00001 -0.00007 2.06637 R11 2.93472 0.00003 0.00006 -0.00006 -0.00000 2.93471 R12 2.66993 -0.00008 -0.00047 0.00015 -0.00031 2.66962 R13 2.07848 0.00001 0.00011 0.00008 0.00020 2.07868 R14 2.90524 0.00005 -0.00008 0.00036 0.00027 2.90551 R15 2.67239 0.00002 -0.00055 0.00019 -0.00036 2.67203 R16 2.09316 -0.00001 0.00001 -0.00009 -0.00008 2.09308 R17 2.66786 0.00001 -0.00028 0.00009 -0.00020 2.66766 R18 2.07678 0.00001 -0.00000 -0.00003 -0.00003 2.07674 R19 1.83865 0.00002 -0.00011 0.00001 -0.00010 1.83855 R20 1.83790 0.00003 -0.00005 0.00006 0.00001 1.83791 R21 1.84166 -0.00001 0.00003 -0.00004 -0.00001 1.84166 R22 1.83507 0.00002 0.00006 0.00004 0.00010 1.83517 R23 1.83654 -0.00001 -0.00007 0.00006 -0.00000 1.83653 R24 1.83858 0.00002 -0.00025 0.00019 -0.00006 1.83852 A1 1.93944 -0.00002 0.00025 -0.00025 -0.00001 1.93943 A2 1.92223 -0.00002 0.00053 -0.00015 0.00038 1.92261 A3 1.88656 0.00000 -0.00060 0.00060 0.00000 1.88656 A4 1.94977 0.00005 -0.00042 -0.00006 -0.00048 1.94929 A5 1.90736 0.00001 0.00037 -0.00021 0.00016 1.90752 A6 1.85548 -0.00002 -0.00016 0.00011 -0.00005 1.85543 A7 1.95536 0.00001 0.00037 0.00034 0.00068 1.95604 A8 1.93665 -0.00000 0.00023 -0.00014 0.00010 1.93675 A9 1.90512 0.00000 -0.00021 0.00001 -0.00020 1.90492 A10 1.87970 -0.00000 -0.00046 0.00000 -0.00045 1.87925 A11 1.87991 0.00000 0.00016 -0.00026 -0.00010 1.87981 A12 1.90570 -0.00001 -0.00009 0.00005 -0.00005 1.90565 A13 1.96663 -0.00001 0.00040 -0.00008 0.00031 1.96695 A14 1.92635 0.00003 -0.00028 0.00010 -0.00018 1.92617 A15 1.91661 -0.00000 0.00009 -0.00010 -0.00001 1.91660 A16 1.93375 0.00001 -0.00051 0.00036 -0.00016 1.93359 A17 1.90458 -0.00001 0.00034 -0.00007 0.00028 1.90486 A18 1.80933 -0.00002 -0.00006 -0.00022 -0.00028 1.80905 A19 1.96648 -0.00001 -0.00028 0.00005 -0.00024 1.96624 A20 1.92309 -0.00002 0.00083 -0.00027 0.00056 1.92366 A21 1.88240 0.00001 -0.00063 0.00003 -0.00059 1.88180 A22 1.96133 0.00002 0.00021 0.00039 0.00061 1.96194 A23 1.87325 0.00001 0.00031 -0.00043 -0.00012 1.87313 A24 1.85113 -0.00002 -0.00052 0.00022 -0.00030 1.85083 A25 1.93099 0.00001 -0.00018 -0.00007 -0.00027 1.93072 A26 1.93010 -0.00002 -0.00045 -0.00004 -0.00048 1.92962 A27 1.87932 0.00001 -0.00015 0.00034 0.00018 1.87951 A28 1.90382 0.00001 0.00016 -0.00001 0.00016 1.90398 A29 1.89384 -0.00002 0.00026 -0.00018 0.00009 1.89393 A30 1.92545 0.00000 0.00038 -0.00004 0.00033 1.92578 A31 1.93017 -0.00001 0.00001 -0.00017 -0.00017 1.93000 A32 1.94919 0.00004 0.00019 0.00035 0.00055 1.94973 A33 1.90942 0.00001 0.00019 0.00020 0.00039 1.90980 A34 1.96786 -0.00003 -0.00003 0.00018 0.00015 1.96801 A35 1.88622 -0.00000 0.00003 -0.00030 -0.00028 1.88595 A36 1.81597 -0.00002 -0.00040 -0.00028 -0.00068 1.81529 A37 1.85119 -0.00003 0.00060 -0.00029 0.00030 1.85149 A38 1.84558 -0.00001 -0.00008 -0.00001 -0.00009 1.84549 A39 1.84329 0.00006 -0.00002 -0.00004 -0.00006 1.84323 A40 1.88848 0.00001 -0.00014 0.00016 0.00002 1.88850 A41 1.89559 -0.00000 -0.00046 0.00012 -0.00034 1.89525 A42 1.85383 -0.00001 0.00040 -0.00008 0.00033 1.85416 D1 -0.97345 0.00000 0.00131 -0.00000 0.00132 -0.97213 D2 -3.07508 0.00000 0.00149 -0.00013 0.00136 -3.07373 D3 1.10714 0.00001 0.00160 -0.00011 0.00149 1.10863 D4 3.13964 -0.00003 0.00130 0.00037 0.00167 3.14131 D5 1.03800 -0.00003 0.00147 0.00023 0.00171 1.03971 D6 -1.06296 -0.00002 0.00158 0.00026 0.00184 -1.06112 D7 1.11938 0.00000 0.00154 -0.00003 0.00151 1.12090 D8 -0.98225 0.00001 0.00172 -0.00016 0.00156 -0.98070 D9 -3.08321 0.00001 0.00182 -0.00013 0.00169 -3.08153 D10 0.90131 0.00003 -0.00097 0.00030 -0.00068 0.90063 D11 -1.27069 -0.00001 -0.00038 -0.00018 -0.00056 -1.27125 D12 3.02833 -0.00000 -0.00019 0.00009 -0.00011 3.02822 D13 3.05573 0.00002 -0.00041 -0.00012 -0.00054 3.05520 D14 0.88373 -0.00001 0.00018 -0.00060 -0.00042 0.88331 D15 -1.10043 -0.00001 0.00037 -0.00034 0.00003 -1.10040 D16 -1.17911 0.00003 -0.00063 -0.00015 -0.00078 -1.17989 D17 2.93207 -0.00000 -0.00003 -0.00063 -0.00067 2.93141 D18 0.94791 0.00001 0.00015 -0.00037 -0.00022 0.94769 D19 1.54370 0.00006 -0.00530 0.00022 -0.00509 1.53861 D20 -0.62043 0.00007 -0.00571 0.00070 -0.00501 -0.62544 D21 -2.69977 0.00004 -0.00582 0.00091 -0.00491 -2.70468 D22 1.01934 0.00000 -0.00047 -0.00028 -0.00076 1.01858 D23 3.13068 0.00001 -0.00069 -0.00037 -0.00106 3.12963 D24 -1.04763 0.00001 -0.00059 -0.00023 -0.00082 -1.04845 D25 -3.12942 0.00000 -0.00026 -0.00024 -0.00051 -3.12993 D26 -1.01807 0.00001 -0.00047 -0.00033 -0.00081 -1.01888 D27 1.08680 0.00001 -0.00038 -0.00019 -0.00057 1.08623 D28 -1.07602 -0.00001 -0.00053 -0.00033 -0.00086 -1.07688 D29 1.03532 -0.00000 -0.00074 -0.00041 -0.00116 1.03416 D30 3.14020 -0.00000 -0.00065 -0.00027 -0.00092 3.13927 D31 -0.84625 0.00001 -0.00302 -0.00018 -0.00321 -0.84946 D32 -2.99220 0.00000 -0.00331 -0.00051 -0.00382 -2.99601 D33 1.25436 0.00001 -0.00319 -0.00023 -0.00342 1.25093 D34 -0.88730 -0.00004 0.00003 -0.00071 -0.00068 -0.88798 D35 -3.09303 -0.00005 -0.00069 -0.00106 -0.00174 -3.09477 D36 1.17696 -0.00002 -0.00016 -0.00119 -0.00136 1.17561 D37 1.28064 0.00001 -0.00044 -0.00037 -0.00081 1.27983 D38 -0.92509 -0.00001 -0.00116 -0.00072 -0.00188 -0.92697 D39 -2.93828 0.00002 -0.00063 -0.00085 -0.00149 -2.93977 D40 -3.02111 -0.00002 -0.00060 -0.00048 -0.00108 -3.02219 D41 1.05635 -0.00003 -0.00132 -0.00083 -0.00214 1.05420 D42 -0.95685 -0.00000 -0.00079 -0.00096 -0.00176 -0.95860 D43 1.13702 0.00001 0.00040 0.00020 0.00059 1.13760 D44 -1.05373 -0.00001 0.00046 -0.00003 0.00043 -1.05329 D45 -3.09466 0.00001 0.00034 0.00000 0.00034 -3.09432 D46 0.91765 0.00002 0.00084 0.00030 0.00114 0.91879 D47 3.12435 0.00001 0.00095 0.00067 0.00162 3.12597 D48 -1.15797 0.00002 0.00068 0.00065 0.00134 -1.15663 D49 3.10272 0.00001 0.00190 0.00029 0.00219 3.10491 D50 -0.97377 0.00000 0.00200 0.00067 0.00267 -0.97110 D51 1.02710 0.00001 0.00174 0.00065 0.00239 1.02949 D52 -1.15196 0.00000 0.00158 0.00051 0.00209 -1.14988 D53 1.05473 -0.00001 0.00169 0.00088 0.00257 1.05730 D54 3.05560 0.00000 0.00142 0.00086 0.00229 3.05789 D55 0.70449 0.00001 0.00068 0.00125 0.00193 0.70642 D56 -1.50413 0.00001 0.00024 0.00110 0.00134 -1.50278 D57 2.73731 -0.00000 0.00007 0.00128 0.00135 2.73866 D58 -0.97552 0.00001 -0.00059 0.00031 -0.00027 -0.97580 D59 3.11141 -0.00002 -0.00083 -0.00016 -0.00098 3.11043 D60 1.11410 0.00001 -0.00034 0.00027 -0.00007 1.11403 D61 -3.10239 0.00001 -0.00003 0.00041 0.00039 -3.10199 D62 0.98455 -0.00002 -0.00026 -0.00006 -0.00032 0.98423 D63 -1.01276 0.00002 0.00023 0.00037 0.00059 -1.01217 D64 1.08259 0.00002 -0.00073 0.00057 -0.00015 1.08244 D65 -1.11366 -0.00001 -0.00096 0.00010 -0.00086 -1.11452 D66 -3.11097 0.00002 -0.00048 0.00053 0.00005 -3.11092 D67 0.82836 -0.00001 -0.00178 -0.00030 -0.00208 0.82628 D68 2.95576 -0.00000 -0.00219 -0.00042 -0.00262 2.95314 D69 -1.24878 -0.00002 -0.00154 -0.00067 -0.00222 -1.25100 D70 -1.19952 0.00008 0.02425 0.00988 0.03414 -1.16539 D71 0.98644 0.00009 0.02439 0.01008 0.03446 1.02090 D72 3.02589 0.00006 0.02416 0.00964 0.03380 3.05969 Item Value Threshold Converged? Maximum Force 0.000137 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.051465 0.010000 NO RMS Displacement 0.004977 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531049 0.000000 3 C 1.530987 2.525337 0.000000 4 C 2.556259 2.950109 1.539858 0.000000 5 C 2.537761 1.528732 2.971020 2.540566 0.000000 6 C 2.990146 2.521250 2.573966 1.552984 1.537531 7 O 2.431868 1.419373 3.779491 4.254216 2.380990 8 O 3.779642 2.419613 4.272541 3.776649 1.413976 9 O 1.423712 2.423505 2.445759 3.813423 3.784179 10 O 4.308861 3.786835 3.819241 2.454908 2.456849 11 O 2.443566 3.068773 1.444898 2.457253 3.700999 12 O 3.788299 4.247860 2.422895 1.412701 3.802951 13 H 1.097052 2.142624 2.158077 2.856156 2.791679 14 H 2.163351 1.106655 2.789672 3.307053 2.142594 15 H 2.162058 3.469365 1.093475 2.161256 3.936841 16 H 2.835482 3.358309 2.148911 1.099991 2.792948 17 H 2.754850 2.143065 3.303721 2.777398 1.107609 18 H 3.381620 2.767678 2.866417 2.180504 2.149233 19 H 2.481077 1.930362 3.934383 4.719275 3.213332 20 H 3.901858 2.452311 4.703418 4.445881 1.921273 21 H 1.929615 2.785628 2.410357 3.872479 4.123755 22 H 4.433458 4.023035 4.069734 2.669237 2.613327 23 H 2.651580 2.748852 1.981798 2.627624 3.310710 24 H 3.867623 4.329005 2.412774 1.926342 4.130452 6 7 8 9 10 6 C 0.000000 7 O 3.747988 0.000000 8 O 2.405280 2.781549 0.000000 9 O 4.293554 2.854348 4.842788 0.000000 10 O 1.411666 4.836086 2.834960 5.663233 0.000000 11 O 3.129692 4.357028 4.742355 2.804156 4.390295 12 O 2.465831 5.608007 4.867488 4.865050 2.885172 13 H 3.397746 2.639815 4.082348 2.026737 4.525144 14 H 2.745266 2.066808 2.648646 2.683658 4.042389 15 H 3.506278 4.579005 5.292264 2.732872 4.605931 16 H 2.153837 4.451021 4.082532 4.152392 2.691255 17 H 2.161554 2.623981 2.077218 4.059073 2.742946 18 H 1.098965 4.044017 2.622146 4.471213 1.987860 19 H 4.436482 0.972919 3.699860 2.379132 5.634495 20 H 3.227197 2.283093 0.972580 4.787360 3.763528 21 H 4.377608 3.449119 5.124875 0.974562 5.780413 22 H 1.947408 4.925195 3.096554 5.846196 0.971130 23 H 2.777384 4.053956 4.128632 3.106636 4.043676 24 H 2.816949 5.737901 5.128415 4.741830 3.440347 11 12 13 14 15 11 O 0.000000 12 O 2.808587 0.000000 13 H 3.375256 4.142842 0.000000 14 H 2.772959 4.387275 3.057873 0.000000 15 H 2.007280 2.677230 2.452210 3.803854 0.000000 16 H 3.376656 2.016111 2.696170 3.992511 2.432222 17 H 4.349909 4.093728 2.552706 3.049244 4.069575 18 H 2.879955 2.724327 4.055238 2.531499 3.868450 19 H 4.389642 6.033217 2.747972 2.359014 4.609838 20 H 5.197589 5.645295 4.132767 2.752879 5.693985 21 H 2.241627 4.719182 2.785064 2.675704 2.713440 22 H 4.902621 3.223859 4.409616 4.508699 4.736970 23 H 0.971852 3.070024 3.672813 2.179104 2.825647 24 H 2.264825 0.972901 4.437452 4.241218 2.699278 16 17 18 19 20 16 H 0.000000 17 H 2.574819 0.000000 18 H 3.064361 3.059551 0.000000 19 H 4.952842 3.458355 4.650014 0.000000 20 H 4.679851 2.366146 3.449939 3.201473 0.000000 21 H 4.425010 4.592841 4.338652 3.002314 5.168383 22 H 2.492536 2.484406 2.805949 5.752518 3.916462 23 H 3.649328 4.154819 2.256100 4.185898 4.605966 24 H 2.786030 4.616847 2.712882 6.066793 5.883728 21 22 23 24 21 H 0.000000 22 H 6.103679 0.000000 23 H 2.564118 4.682994 0.000000 24 H 4.404984 3.958980 2.525438 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 1.245856 -0.762572 -0.558213 2 6 0 1.244311 0.585811 0.167027 3 6 0 -0.036254 -1.547029 -0.267110 4 6 0 -1.309791 -0.719850 -0.522143 5 6 0 0.012098 1.422260 -0.177975 6 6 0 -1.275691 0.663592 0.182615 7 8 0 2.391922 1.347798 -0.175003 8 8 0 0.035291 2.651789 0.519914 9 8 0 2.408468 -1.506303 -0.208709 10 8 0 -2.442810 1.412764 -0.080782 11 8 0 -0.017896 -2.056493 1.084867 12 8 0 -2.456364 -1.470684 -0.179593 13 1 0 1.315972 -0.569685 -1.635897 14 1 0 1.236740 0.410215 1.259636 15 1 0 -0.066050 -2.450178 -0.882839 16 1 0 -1.379782 -0.534581 -1.604158 17 1 0 0.021256 1.599882 -1.271210 18 1 0 -1.292377 0.519326 1.271941 19 1 0 3.152507 0.749499 -0.074408 20 1 0 0.932438 3.007171 0.398499 21 1 0 2.168286 -2.007557 0.591809 22 1 0 -2.450571 1.640395 -1.024825 23 1 0 -0.034505 -1.304061 1.699738 24 1 0 -2.235975 -1.944659 0.640964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0776139 0.9411137 0.5575146 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.7052182612 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) = -687.137475752 A.U. after 10 cycles Convg = 0.4663D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000243595 RMS 0.000040225 Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.54D+00 RLast= 6.11D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00105 0.00306 0.00421 0.00456 0.00656 Eigenvalues --- 0.00810 0.01121 0.01253 0.01910 0.02095 Eigenvalues --- 0.02200 0.04209 0.04237 0.04245 0.04754 Eigenvalues --- 0.04847 0.05133 0.05394 0.05755 0.05894 Eigenvalues --- 0.06031 0.06597 0.06984 0.07072 0.07208 Eigenvalues --- 0.07613 0.08135 0.10540 0.11020 0.11883 Eigenvalues --- 0.15880 0.15929 0.16184 0.16422 0.16502 Eigenvalues --- 0.17256 0.17380 0.17617 0.18514 0.18965 Eigenvalues --- 0.19559 0.20867 0.26164 0.26365 0.26554 Eigenvalues --- 0.27704 0.28955 0.29601 0.33786 0.34320 Eigenvalues --- 0.34386 0.34414 0.34515 0.34584 0.39918 Eigenvalues --- 0.41411 0.41449 0.42160 0.44355 0.44933 Eigenvalues --- 0.51048 0.51343 0.51414 0.51456 0.51617 Eigenvalues --- 0.521091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 2.53068 -1.84860 -0.55741 0.67596 0.10928 DIIS coeff's: 0.12093 -0.06651 0.01103 -0.01018 0.02851 DIIS coeff's: 0.01115 -0.01287 0.00802 Cosine: 0.850 > 0.500 Length: 2.471 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00630895 RMS(Int)= 0.00011911 Iteration 2 RMS(Cart)= 0.00011266 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89326 -0.00001 -0.00002 -0.00016 -0.00018 2.89308 R2 2.89315 0.00018 0.00071 -0.00019 0.00052 2.89367 R3 2.69042 0.00006 0.00022 0.00001 0.00023 2.69066 R4 2.07313 -0.00002 0.00010 -0.00002 0.00008 2.07321 R5 2.88889 -0.00005 0.00028 -0.00013 0.00015 2.88904 R6 2.68223 0.00004 0.00021 0.00007 0.00028 2.68251 R7 2.09128 -0.00001 -0.00009 0.00000 -0.00008 2.09119 R8 2.90991 -0.00007 -0.00086 0.00052 -0.00035 2.90957 R9 2.73046 -0.00024 -0.00053 -0.00030 -0.00083 2.72963 R10 2.06637 0.00000 0.00008 0.00003 0.00011 2.06647 R11 2.93471 -0.00003 -0.00005 -0.00031 -0.00036 2.93435 R12 2.66962 -0.00001 -0.00047 0.00028 -0.00020 2.66942 R13 2.07868 0.00002 0.00020 0.00006 0.00026 2.07895 R14 2.90551 0.00006 0.00056 0.00011 0.00067 2.90618 R15 2.67203 0.00009 -0.00016 0.00011 -0.00005 2.67198 R16 2.09308 -0.00003 -0.00012 -0.00013 -0.00025 2.09283 R17 2.66766 0.00001 -0.00007 -0.00009 -0.00017 2.66750 R18 2.07674 0.00002 -0.00011 0.00014 0.00003 2.07678 R19 1.83855 0.00004 -0.00004 0.00002 -0.00002 1.83853 R20 1.83791 0.00002 0.00011 -0.00007 0.00004 1.83794 R21 1.84166 -0.00001 -0.00022 0.00002 -0.00020 1.84145 R22 1.83517 0.00001 0.00018 -0.00008 0.00010 1.83527 R23 1.83653 0.00001 -0.00001 0.00003 0.00001 1.83655 R24 1.83852 0.00004 0.00000 0.00007 0.00007 1.83858 A1 1.93943 -0.00003 -0.00025 -0.00011 -0.00035 1.93908 A2 1.92261 -0.00003 -0.00098 0.00006 -0.00092 1.92169 A3 1.88656 0.00000 0.00014 0.00002 0.00015 1.88671 A4 1.94929 0.00007 0.00052 0.00025 0.00076 1.95005 A5 1.90752 0.00003 -0.00028 -0.00014 -0.00042 1.90711 A6 1.85543 -0.00004 0.00091 -0.00009 0.00081 1.85625 A7 1.95604 -0.00001 0.00084 -0.00008 0.00075 1.95679 A8 1.93675 -0.00001 0.00028 0.00002 0.00031 1.93705 A9 1.90492 0.00001 -0.00040 -0.00030 -0.00071 1.90421 A10 1.87925 0.00002 -0.00032 0.00037 0.00005 1.87931 A11 1.87981 -0.00000 -0.00017 -0.00015 -0.00032 1.87949 A12 1.90565 -0.00001 -0.00026 0.00015 -0.00011 1.90554 A13 1.96695 -0.00002 -0.00029 -0.00042 -0.00072 1.96622 A14 1.92617 0.00007 0.00104 0.00011 0.00116 1.92732 A15 1.91660 -0.00000 -0.00011 0.00011 0.00000 1.91660 A16 1.93359 -0.00002 0.00038 -0.00006 0.00033 1.93391 A17 1.90486 -0.00002 -0.00063 -0.00019 -0.00081 1.90405 A18 1.80905 -0.00000 -0.00044 0.00052 0.00009 1.80914 A19 1.96624 0.00001 -0.00025 0.00007 -0.00019 1.96605 A20 1.92366 -0.00003 0.00017 0.00024 0.00041 1.92407 A21 1.88180 0.00001 -0.00069 0.00011 -0.00058 1.88122 A22 1.96194 0.00001 0.00062 0.00006 0.00069 1.96263 A23 1.87313 0.00001 0.00023 -0.00021 0.00003 1.87316 A24 1.85083 -0.00001 -0.00014 -0.00031 -0.00045 1.85038 A25 1.93072 0.00003 -0.00036 -0.00006 -0.00043 1.93028 A26 1.92962 -0.00002 -0.00077 -0.00008 -0.00085 1.92877 A27 1.87951 0.00002 0.00083 0.00027 0.00110 1.88061 A28 1.90398 -0.00001 0.00029 -0.00043 -0.00014 1.90384 A29 1.89393 -0.00002 -0.00015 0.00026 0.00011 1.89404 A30 1.92578 0.00000 0.00018 0.00006 0.00024 1.92602 A31 1.93000 -0.00002 -0.00052 -0.00010 -0.00063 1.92936 A32 1.94973 0.00004 0.00096 -0.00027 0.00069 1.95043 A33 1.90980 0.00002 0.00063 0.00020 0.00084 1.91064 A34 1.96801 -0.00002 -0.00003 0.00008 0.00006 1.96807 A35 1.88595 -0.00000 -0.00030 -0.00022 -0.00051 1.88544 A36 1.81529 -0.00001 -0.00077 0.00035 -0.00042 1.81487 A37 1.85149 -0.00004 0.00029 -0.00003 0.00026 1.85175 A38 1.84549 -0.00001 -0.00026 -0.00008 -0.00034 1.84515 A39 1.84323 0.00004 0.00092 0.00029 0.00121 1.84444 A40 1.88850 0.00002 -0.00006 0.00023 0.00018 1.88868 A41 1.89525 0.00003 -0.00004 0.00029 0.00025 1.89549 A42 1.85416 -0.00005 0.00016 -0.00026 -0.00009 1.85407 D1 -0.97213 0.00000 0.00119 -0.00074 0.00045 -0.97168 D2 -3.07373 -0.00002 0.00083 -0.00117 -0.00034 -3.07407 D3 1.10863 0.00000 0.00123 -0.00118 0.00005 1.10869 D4 3.14131 -0.00005 0.00141 -0.00102 0.00039 -3.14149 D5 1.03971 -0.00007 0.00105 -0.00146 -0.00041 1.03930 D6 -1.06112 -0.00005 0.00145 -0.00146 -0.00001 -1.06113 D7 1.12090 0.00002 0.00079 -0.00096 -0.00017 1.12072 D8 -0.98070 -0.00000 0.00042 -0.00139 -0.00097 -0.98167 D9 -3.08153 0.00002 0.00083 -0.00140 -0.00057 -3.08210 D10 0.90063 0.00003 0.00013 0.00061 0.00073 0.90136 D11 -1.27125 0.00002 -0.00096 0.00091 -0.00005 -1.27130 D12 3.02822 -0.00001 -0.00096 0.00016 -0.00080 3.02742 D13 3.05520 0.00002 -0.00096 0.00078 -0.00018 3.05502 D14 0.88331 0.00002 -0.00204 0.00109 -0.00095 0.88236 D15 -1.10040 -0.00002 -0.00204 0.00033 -0.00171 -1.10211 D16 -1.17989 0.00003 0.00029 0.00073 0.00102 -1.17887 D17 2.93141 0.00003 -0.00079 0.00104 0.00025 2.93165 D18 0.94769 -0.00001 -0.00079 0.00028 -0.00051 0.94719 D19 1.53861 0.00011 0.01512 -0.00012 0.01500 1.55361 D20 -0.62544 0.00012 0.01579 -0.00020 0.01558 -0.60986 D21 -2.70468 0.00008 0.01525 -0.00011 0.01516 -2.68953 D22 1.01858 0.00001 -0.00093 0.00027 -0.00067 1.01792 D23 3.12963 0.00000 -0.00132 -0.00036 -0.00169 3.12794 D24 -1.04845 0.00000 -0.00104 -0.00017 -0.00121 -1.04966 D25 -3.12993 0.00000 -0.00026 0.00050 0.00023 -3.12970 D26 -1.01888 -0.00000 -0.00065 -0.00013 -0.00079 -1.01967 D27 1.08623 0.00000 -0.00037 0.00006 -0.00032 1.08591 D28 -1.07688 0.00000 -0.00083 0.00080 -0.00003 -1.07692 D29 1.03416 -0.00000 -0.00122 0.00016 -0.00106 1.03311 D30 3.13927 0.00000 -0.00093 0.00035 -0.00058 3.13869 D31 -0.84946 0.00002 -0.00548 0.00138 -0.00410 -0.85356 D32 -2.99601 0.00003 -0.00649 0.00122 -0.00527 -3.00128 D33 1.25093 0.00002 -0.00598 0.00112 -0.00486 1.24608 D34 -0.88798 -0.00005 -0.00220 -0.00042 -0.00262 -0.89060 D35 -3.09477 -0.00005 -0.00297 -0.00074 -0.00371 -3.09849 D36 1.17561 -0.00003 -0.00250 -0.00056 -0.00307 1.17253 D37 1.27983 0.00000 -0.00076 -0.00063 -0.00139 1.27844 D38 -0.92697 0.00001 -0.00153 -0.00096 -0.00248 -0.92945 D39 -2.93977 0.00003 -0.00106 -0.00078 -0.00184 -2.94161 D40 -3.02219 -0.00002 -0.00142 -0.00014 -0.00156 -3.02375 D41 1.05420 -0.00001 -0.00219 -0.00047 -0.00265 1.05155 D42 -0.95860 0.00001 -0.00172 -0.00029 -0.00201 -0.96062 D43 1.13760 0.00001 -0.00059 -0.00170 -0.00228 1.13532 D44 -1.05329 0.00000 -0.00125 -0.00119 -0.00244 -1.05573 D45 -3.09432 0.00004 -0.00046 -0.00123 -0.00169 -3.09601 D46 0.91879 0.00003 0.00241 0.00010 0.00250 0.92129 D47 3.12597 0.00002 0.00271 -0.00009 0.00261 3.12858 D48 -1.15663 0.00003 0.00270 0.00030 0.00300 -1.15363 D49 3.10491 0.00000 0.00294 0.00052 0.00346 3.10837 D50 -0.97110 -0.00001 0.00324 0.00034 0.00357 -0.96753 D51 1.02949 0.00001 0.00323 0.00073 0.00396 1.03344 D52 -1.14988 0.00000 0.00326 0.00006 0.00331 -1.14657 D53 1.05730 -0.00001 0.00355 -0.00013 0.00342 1.06072 D54 3.05789 0.00001 0.00354 0.00026 0.00380 3.06169 D55 0.70642 0.00001 0.00224 0.00175 0.00398 0.71040 D56 -1.50278 0.00002 0.00196 0.00142 0.00338 -1.49940 D57 2.73866 0.00001 0.00143 0.00183 0.00326 2.74192 D58 -0.97580 -0.00000 -0.00042 0.00004 -0.00037 -0.97617 D59 3.11043 -0.00002 -0.00126 0.00043 -0.00083 3.10959 D60 1.11403 0.00000 -0.00014 0.00010 -0.00004 1.11399 D61 -3.10199 0.00001 0.00058 0.00047 0.00105 -3.10094 D62 0.98423 -0.00001 -0.00026 0.00085 0.00059 0.98482 D63 -1.01217 0.00002 0.00087 0.00052 0.00138 -1.01078 D64 1.08244 0.00002 0.00028 0.00049 0.00078 1.08321 D65 -1.11452 0.00001 -0.00056 0.00088 0.00032 -1.11421 D66 -3.11092 0.00003 0.00057 0.00055 0.00111 -3.10981 D67 0.82628 0.00000 -0.00241 0.00133 -0.00108 0.82520 D68 2.95314 0.00002 -0.00317 0.00092 -0.00225 2.95089 D69 -1.25100 -0.00001 -0.00306 0.00101 -0.00206 -1.25305 D70 -1.16539 0.00006 0.03518 0.00589 0.04108 -1.12431 D71 1.02090 0.00005 0.03523 0.00559 0.04082 1.06172 D72 3.05969 0.00003 0.03441 0.00558 0.03999 3.09967 Item Value Threshold Converged? Maximum Force 0.000244 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.063388 0.010000 NO RMS Displacement 0.006317 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530953 0.000000 3 C 1.531264 2.525179 0.000000 4 C 2.555723 2.949334 1.539676 0.000000 5 C 2.538393 1.528814 2.971320 2.540138 0.000000 6 C 2.990317 2.521228 2.573494 1.552791 1.537884 7 O 2.432162 1.419521 3.779789 4.253607 2.381221 8 O 3.779526 2.418950 4.271936 3.776219 1.413950 9 O 1.423835 2.422744 2.446724 3.813561 3.784202 10 O 4.309469 3.786826 3.819142 2.455247 2.457123 11 O 2.444421 3.069504 1.444459 2.457019 3.701174 12 O 3.788256 4.248410 2.423008 1.412597 3.803073 13 H 1.097095 2.142685 2.158046 2.854721 2.792499 14 H 2.162711 1.106611 2.788784 3.306370 2.142389 15 H 2.162345 3.469266 1.093531 2.160539 3.937071 16 H 2.832858 3.355168 2.148417 1.100130 2.790784 17 H 2.757168 2.143867 3.305587 2.777317 1.107477 18 H 3.381001 2.767124 2.865245 2.180967 2.149171 19 H 2.483367 1.930661 3.936189 4.720073 3.213957 20 H 3.901005 2.450676 4.702233 4.444999 1.921032 21 H 1.930484 2.792838 2.407609 3.871460 4.129545 22 H 4.434415 4.034691 4.058437 2.651173 2.631280 23 H 2.651733 2.749127 1.981582 2.628727 3.311019 24 H 3.869695 4.330901 2.414428 1.926214 4.130696 6 7 8 9 10 6 C 0.000000 7 O 3.748293 0.000000 8 O 2.405435 2.781273 0.000000 9 O 4.293445 2.853521 4.841396 0.000000 10 O 1.411578 4.836540 2.835429 5.663483 0.000000 11 O 3.128471 4.358134 4.741035 2.805962 4.388588 12 O 2.466147 5.608379 4.867948 4.866258 2.884639 13 H 3.397892 2.640711 4.083225 2.027476 4.526115 14 H 2.744806 2.066826 2.647042 2.682056 4.041611 15 H 3.505593 4.579486 5.291826 2.734752 4.605705 16 H 2.153789 4.447695 4.081205 4.150708 2.693338 17 H 2.161847 2.624941 2.077261 4.061077 2.743156 18 H 1.098983 4.043614 2.621228 4.469966 1.987478 19 H 4.437026 0.972907 3.698382 2.379867 5.635237 20 H 3.227109 2.281853 0.972599 4.784794 3.764283 21 H 4.380693 3.457359 5.131395 0.974454 5.783185 22 H 1.947488 4.944131 3.126343 5.847323 0.971183 23 H 2.777163 4.054153 4.127107 3.106425 4.042901 24 H 2.815669 5.739910 5.127953 4.745648 3.436819 11 12 13 14 15 11 O 0.000000 12 O 2.810238 0.000000 13 H 3.375619 4.140744 0.000000 14 H 2.773167 4.388878 3.057529 0.000000 15 H 2.007017 2.675571 2.451966 3.803159 0.000000 16 H 3.376305 2.015793 2.692137 3.989956 2.431636 17 H 4.351243 4.092843 2.555509 3.049558 4.071479 18 H 2.877972 2.727228 4.054740 2.530425 3.867236 19 H 4.391284 6.034896 2.752186 2.357312 4.612555 20 H 5.195630 5.645292 4.133458 2.749959 5.693121 21 H 2.242230 4.718291 2.783826 2.684740 2.706673 22 H 4.890398 3.193216 4.411020 4.518767 4.720270 23 H 0.971860 3.074269 3.672844 2.178744 2.825577 24 H 2.268109 0.972937 4.437761 4.243846 2.699869 16 17 18 19 20 16 H 0.000000 17 H 2.572683 0.000000 18 H 3.064909 3.059482 0.000000 19 H 4.951685 3.461225 4.648806 0.000000 20 H 4.677874 2.366790 3.448393 3.198596 0.000000 21 H 4.421220 4.598411 4.342207 3.011303 5.174609 22 H 2.473870 2.502642 2.806655 5.769284 3.947877 23 H 3.649834 4.155987 2.255042 4.185419 4.603369 24 H 2.786268 4.616692 2.713395 6.070102 5.883184 21 22 23 24 21 H 0.000000 22 H 6.103822 0.000000 23 H 2.567491 4.676894 0.000000 24 H 4.406915 3.930495 2.530654 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 1.244302 -0.765800 -0.558034 2 6 0 1.245969 0.583402 0.165478 3 6 0 -0.039815 -1.546829 -0.265109 4 6 0 -1.310689 -0.716441 -0.521894 5 6 0 0.015450 1.422728 -0.178945 6 6 0 -1.273825 0.666579 0.183128 7 8 0 2.395324 1.342669 -0.177356 8 8 0 0.042451 2.651530 0.520032 9 8 0 2.405959 -1.510675 -0.207291 10 8 0 -2.439612 1.418297 -0.078430 11 8 0 -0.023480 -2.055032 1.086898 12 8 0 -2.460017 -1.464384 -0.182692 13 1 0 1.313784 -0.574545 -1.636093 14 1 0 1.238477 0.408419 1.258141 15 1 0 -0.072554 -2.450391 -0.880180 16 1 0 -1.377807 -0.530750 -1.604160 17 1 0 0.023523 1.601057 -1.271939 18 1 0 -1.289314 0.522934 1.272572 19 1 0 3.155153 0.744165 -0.072479 20 1 0 0.940927 3.003768 0.399129 21 1 0 2.161813 -2.021281 0.585952 22 1 0 -2.467280 1.614586 -1.029168 23 1 0 -0.036101 -1.302132 1.701303 24 1 0 -2.243964 -1.936916 0.639889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0779907 0.9406243 0.5575323 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.6828046343 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) = -687.137483490 A.U. after 10 cycles Convg = 0.6299D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000180926 RMS 0.000028405 Step number 24 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 7.73D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00097 0.00305 0.00432 0.00456 0.00637 Eigenvalues --- 0.00823 0.01072 0.01172 0.01473 0.02090 Eigenvalues --- 0.02128 0.04173 0.04224 0.04267 0.04752 Eigenvalues --- 0.04849 0.05137 0.05362 0.05760 0.05889 Eigenvalues --- 0.06020 0.06466 0.07004 0.07030 0.07210 Eigenvalues --- 0.07610 0.07734 0.10570 0.11022 0.11831 Eigenvalues --- 0.15879 0.16026 0.16191 0.16432 0.16461 Eigenvalues --- 0.17277 0.17332 0.17902 0.18395 0.19300 Eigenvalues --- 0.19545 0.20845 0.26146 0.26322 0.26514 Eigenvalues --- 0.27737 0.28000 0.28991 0.33779 0.34323 Eigenvalues --- 0.34380 0.34412 0.34485 0.34558 0.39550 Eigenvalues --- 0.41229 0.41623 0.42397 0.43854 0.44507 Eigenvalues --- 0.51054 0.51335 0.51399 0.51547 0.51632 Eigenvalues --- 0.518241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.35741 -0.35082 -0.68395 0.74891 0.01208 DIIS coeff's: -0.16990 0.15883 -0.04459 -0.02860 -0.00949 DIIS coeff's: 0.00074 0.01243 -0.00810 0.00504 Cosine: 0.887 > 0.500 Length: 1.275 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00154984 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89308 0.00003 0.00008 0.00003 0.00011 2.89320 R2 2.89367 0.00001 0.00002 0.00004 0.00007 2.89374 R3 2.69066 -0.00002 0.00001 0.00002 0.00003 2.69068 R4 2.07321 -0.00002 -0.00015 0.00004 -0.00011 2.07310 R5 2.88904 -0.00005 -0.00020 -0.00003 -0.00023 2.88881 R6 2.68251 -0.00007 0.00010 -0.00027 -0.00017 2.68234 R7 2.09119 0.00001 0.00002 0.00004 0.00005 2.09124 R8 2.90957 -0.00000 -0.00022 0.00011 -0.00012 2.90945 R9 2.72963 -0.00018 -0.00050 -0.00014 -0.00064 2.72900 R10 2.06647 -0.00000 -0.00001 -0.00002 -0.00003 2.06644 R11 2.93435 -0.00003 -0.00015 -0.00003 -0.00018 2.93417 R12 2.66942 0.00006 0.00016 0.00004 0.00020 2.66963 R13 2.07895 -0.00000 0.00003 -0.00002 0.00001 2.07895 R14 2.90618 0.00003 0.00036 -0.00002 0.00034 2.90652 R15 2.67198 0.00011 0.00029 0.00005 0.00033 2.67231 R16 2.09283 -0.00003 -0.00012 -0.00003 -0.00015 2.09267 R17 2.66750 -0.00000 0.00009 -0.00013 -0.00004 2.66745 R18 2.07678 -0.00000 0.00002 -0.00001 0.00001 2.07678 R19 1.83853 0.00003 0.00014 -0.00004 0.00010 1.83862 R20 1.83794 -0.00000 0.00004 -0.00006 -0.00002 1.83793 R21 1.84145 0.00005 0.00012 0.00008 0.00020 1.84166 R22 1.83527 -0.00002 0.00002 -0.00006 -0.00003 1.83524 R23 1.83655 -0.00001 0.00002 -0.00003 -0.00001 1.83654 R24 1.83858 0.00001 0.00009 -0.00008 0.00002 1.83860 A1 1.93908 0.00000 -0.00023 0.00005 -0.00018 1.93889 A2 1.92169 0.00003 0.00014 0.00017 0.00031 1.92200 A3 1.88671 0.00000 0.00047 -0.00020 0.00027 1.88698 A4 1.95005 -0.00003 -0.00011 -0.00005 -0.00016 1.94989 A5 1.90711 0.00002 0.00029 -0.00004 0.00025 1.90736 A6 1.85625 -0.00002 -0.00055 0.00007 -0.00048 1.85577 A7 1.95679 -0.00000 0.00001 0.00008 0.00008 1.95688 A8 1.93705 -0.00003 0.00005 -0.00030 -0.00025 1.93680 A9 1.90421 0.00001 -0.00003 0.00013 0.00010 1.90431 A10 1.87931 0.00002 0.00054 -0.00009 0.00044 1.87975 A11 1.87949 -0.00000 -0.00041 0.00016 -0.00025 1.87924 A12 1.90554 -0.00001 -0.00018 0.00005 -0.00013 1.90541 A13 1.96622 -0.00003 -0.00041 -0.00015 -0.00056 1.96566 A14 1.92732 -0.00000 -0.00001 0.00005 0.00004 1.92736 A15 1.91660 0.00002 0.00011 0.00007 0.00018 1.91678 A16 1.93391 0.00004 0.00059 -0.00003 0.00056 1.93447 A17 1.90405 -0.00000 -0.00021 -0.00001 -0.00021 1.90383 A18 1.80914 -0.00002 -0.00003 0.00008 0.00006 1.80920 A19 1.96605 0.00003 0.00013 0.00004 0.00016 1.96621 A20 1.92407 -0.00002 0.00006 0.00002 0.00008 1.92415 A21 1.88122 -0.00000 -0.00012 -0.00008 -0.00020 1.88102 A22 1.96263 -0.00000 0.00014 0.00011 0.00025 1.96287 A23 1.87316 0.00000 -0.00008 0.00010 0.00002 1.87318 A24 1.85038 0.00000 -0.00016 -0.00020 -0.00036 1.85002 A25 1.93028 -0.00000 -0.00002 -0.00013 -0.00015 1.93013 A26 1.92877 0.00001 -0.00010 0.00005 -0.00005 1.92872 A27 1.88061 0.00001 0.00053 -0.00005 0.00049 1.88109 A28 1.90384 -0.00001 -0.00014 -0.00015 -0.00029 1.90355 A29 1.89404 -0.00001 -0.00013 0.00015 0.00001 1.89405 A30 1.92602 -0.00000 -0.00014 0.00015 0.00000 1.92602 A31 1.92936 -0.00001 -0.00030 0.00025 -0.00005 1.92931 A32 1.95043 0.00001 0.00027 -0.00004 0.00023 1.95065 A33 1.91064 0.00001 0.00047 -0.00012 0.00036 1.91100 A34 1.96807 0.00000 -0.00006 0.00007 0.00001 1.96808 A35 1.88544 -0.00001 -0.00022 -0.00024 -0.00045 1.88498 A36 1.81487 -0.00000 -0.00014 0.00004 -0.00010 1.81476 A37 1.85175 -0.00008 -0.00037 -0.00031 -0.00068 1.85107 A38 1.84515 0.00003 0.00016 -0.00002 0.00013 1.84529 A39 1.84444 -0.00013 -0.00062 -0.00026 -0.00088 1.84356 A40 1.88868 0.00000 0.00006 -0.00002 0.00004 1.88871 A41 1.89549 0.00001 0.00029 -0.00014 0.00015 1.89564 A42 1.85407 0.00001 0.00010 -0.00001 0.00009 1.85416 D1 -0.97168 -0.00002 -0.00048 -0.00021 -0.00068 -0.97236 D2 -3.07407 -0.00003 -0.00120 0.00007 -0.00113 -3.07520 D3 1.10869 -0.00002 -0.00100 0.00012 -0.00088 1.10781 D4 -3.14149 -0.00001 -0.00027 -0.00030 -0.00057 3.14112 D5 1.03930 -0.00002 -0.00100 -0.00002 -0.00102 1.03828 D6 -1.06113 -0.00000 -0.00079 0.00003 -0.00076 -1.06189 D7 1.12072 -0.00000 0.00004 -0.00036 -0.00032 1.12041 D8 -0.98167 -0.00001 -0.00068 -0.00008 -0.00076 -0.98243 D9 -3.08210 0.00000 -0.00048 -0.00003 -0.00051 -3.08261 D10 0.90136 0.00000 0.00077 0.00007 0.00084 0.90220 D11 -1.27130 -0.00002 0.00031 0.00018 0.00050 -1.27081 D12 3.02742 -0.00001 0.00029 0.00001 0.00031 3.02772 D13 3.05502 0.00002 0.00071 0.00030 0.00100 3.05602 D14 0.88236 -0.00001 0.00025 0.00040 0.00065 0.88301 D15 -1.10211 0.00001 0.00023 0.00024 0.00046 -1.10165 D16 -1.17887 -0.00001 0.00014 0.00032 0.00046 -1.17840 D17 2.93165 -0.00004 -0.00031 0.00043 0.00012 2.93177 D18 0.94719 -0.00002 -0.00033 0.00026 -0.00007 0.94712 D19 1.55361 -0.00002 -0.00400 0.00023 -0.00377 1.54983 D20 -0.60986 -0.00003 -0.00373 0.00008 -0.00365 -0.61351 D21 -2.68953 -0.00002 -0.00368 0.00011 -0.00357 -2.69309 D22 1.01792 0.00001 0.00002 -0.00012 -0.00011 1.01781 D23 3.12794 0.00000 -0.00023 -0.00037 -0.00060 3.12734 D24 -1.04966 0.00001 -0.00013 -0.00019 -0.00033 -1.04999 D25 -3.12970 -0.00001 0.00045 -0.00052 -0.00006 -3.12976 D26 -1.01967 -0.00002 0.00020 -0.00076 -0.00056 -1.02023 D27 1.08591 -0.00001 0.00030 -0.00059 -0.00028 1.08563 D28 -1.07692 -0.00001 0.00031 -0.00043 -0.00012 -1.07703 D29 1.03311 -0.00001 0.00006 -0.00067 -0.00062 1.03249 D30 3.13869 -0.00000 0.00016 -0.00050 -0.00034 3.13835 D31 -0.85356 0.00003 0.00297 0.00099 0.00396 -0.84961 D32 -3.00128 0.00003 0.00257 0.00115 0.00372 -2.99756 D33 1.24608 0.00002 0.00286 0.00098 0.00384 1.24992 D34 -0.89060 -0.00001 -0.00098 0.00013 -0.00085 -0.89144 D35 -3.09849 -0.00001 -0.00131 -0.00005 -0.00136 -3.09985 D36 1.17253 0.00000 -0.00108 0.00022 -0.00086 1.17167 D37 1.27844 -0.00001 -0.00086 0.00007 -0.00079 1.27765 D38 -0.92945 -0.00000 -0.00119 -0.00012 -0.00130 -0.93075 D39 -2.94161 0.00001 -0.00096 0.00016 -0.00080 -2.94242 D40 -3.02375 -0.00001 -0.00069 0.00015 -0.00054 -3.02429 D41 1.05155 -0.00001 -0.00101 -0.00004 -0.00105 1.05050 D42 -0.96062 0.00000 -0.00079 0.00024 -0.00055 -0.96117 D43 1.13532 -0.00001 0.00148 -0.00108 0.00040 1.13572 D44 -1.05573 -0.00000 0.00160 -0.00090 0.00070 -1.05503 D45 -3.09601 -0.00000 0.00158 -0.00093 0.00065 -3.09536 D46 0.92129 0.00001 0.00047 -0.00014 0.00032 0.92161 D47 3.12858 0.00001 0.00037 0.00011 0.00047 3.12906 D48 -1.15363 0.00002 0.00062 0.00007 0.00069 -1.15294 D49 3.10837 -0.00001 0.00076 0.00000 0.00076 3.10913 D50 -0.96753 -0.00001 0.00066 0.00025 0.00091 -0.96662 D51 1.03344 0.00000 0.00091 0.00021 0.00113 1.03457 D52 -1.14657 -0.00000 0.00059 -0.00012 0.00047 -1.14610 D53 1.06072 -0.00000 0.00049 0.00013 0.00062 1.06134 D54 3.06169 0.00001 0.00075 0.00009 0.00084 3.06253 D55 0.71040 0.00003 0.00289 0.00088 0.00376 0.71417 D56 -1.49940 0.00002 0.00256 0.00073 0.00330 -1.49611 D57 2.74192 0.00002 0.00268 0.00068 0.00336 2.74528 D58 -0.97617 0.00000 0.00014 0.00023 0.00037 -0.97580 D59 3.10959 -0.00000 0.00006 0.00004 0.00010 3.10969 D60 1.11399 0.00001 0.00040 0.00009 0.00049 1.11449 D61 -3.10094 -0.00001 0.00036 0.00036 0.00072 -3.10023 D62 0.98482 -0.00001 0.00028 0.00016 0.00045 0.98527 D63 -1.01078 -0.00000 0.00062 0.00022 0.00084 -1.00994 D64 1.08321 0.00001 0.00070 0.00018 0.00088 1.08409 D65 -1.11421 0.00000 0.00062 -0.00001 0.00061 -1.11360 D66 -3.10981 0.00001 0.00096 0.00004 0.00100 -3.10881 D67 0.82520 0.00002 0.00060 0.00109 0.00169 0.82689 D68 2.95089 0.00002 0.00042 0.00086 0.00128 2.95217 D69 -1.25305 0.00001 0.00009 0.00103 0.00111 -1.25194 D70 -1.12431 0.00002 0.00665 0.00145 0.00811 -1.11620 D71 1.06172 0.00001 0.00642 0.00181 0.00823 1.06995 D72 3.09967 -0.00000 0.00605 0.00158 0.00763 3.10731 Item Value Threshold Converged? Maximum Force 0.000181 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.012670 0.010000 NO RMS Displacement 0.001550 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531013 0.000000 3 C 1.531300 2.525101 0.000000 4 C 2.555221 2.948935 1.539613 0.000000 5 C 2.538415 1.528695 2.971600 2.540165 0.000000 6 C 2.990198 2.521148 2.573502 1.552697 1.538066 7 O 2.431931 1.419431 3.779579 4.253315 2.381436 8 O 3.779679 2.418953 4.271996 3.776210 1.414126 9 O 1.423849 2.423071 2.446631 3.813178 3.784367 10 O 4.309321 3.786738 3.819215 2.455337 2.457270 11 O 2.444212 3.068931 1.444123 2.457167 3.700981 12 O 3.788108 4.248521 2.423109 1.412705 3.803383 13 H 1.097037 2.142894 2.158220 2.854096 2.792616 14 H 2.162859 1.106639 2.788347 3.305791 2.142120 15 H 2.162492 3.469314 1.093513 2.160314 3.937401 16 H 2.831666 3.354298 2.148214 1.100135 2.790553 17 H 2.757744 2.144069 3.306634 2.777766 1.107395 18 H 3.381010 2.766895 2.865269 2.181150 2.148993 19 H 2.480880 1.930148 3.933973 4.718006 3.213598 20 H 3.901852 2.451497 4.702923 4.445244 1.921270 21 H 1.929960 2.790820 2.407834 3.871210 4.127977 22 H 4.434220 4.036893 4.056300 2.647678 2.634999 23 H 2.651801 2.748691 1.981382 2.628793 3.310755 24 H 3.871016 4.331262 2.416034 1.926375 4.130329 6 7 8 9 10 6 C 0.000000 7 O 3.748474 0.000000 8 O 2.405479 2.781955 0.000000 9 O 4.293610 2.853060 4.841726 0.000000 10 O 1.411556 4.836879 2.835591 5.663569 0.000000 11 O 3.128413 4.357131 4.740328 2.806020 4.388617 12 O 2.466357 5.608456 4.868203 4.866360 2.884666 13 H 3.397691 2.641000 4.083742 2.027089 4.525876 14 H 2.744504 2.066674 2.646502 2.682891 4.041284 15 H 3.505466 4.579462 5.292017 2.734565 4.605632 16 H 2.153724 4.446981 4.081302 4.149431 2.693763 17 H 2.161954 2.625498 2.077353 4.061562 2.743017 18 H 1.098987 4.043421 2.620402 4.470439 1.987383 19 H 4.436419 0.972957 3.699636 2.377253 5.634826 20 H 3.227368 2.283342 0.972588 4.785956 3.764236 21 H 4.379743 3.454332 5.129190 0.974562 5.782297 22 H 1.947481 4.948210 3.132539 5.847270 0.971166 23 H 2.777046 4.053314 4.126171 3.107068 4.042778 24 H 2.814398 5.740251 5.126713 4.747781 3.434605 11 12 13 14 15 11 O 0.000000 12 O 2.811442 0.000000 13 H 3.375443 4.140091 0.000000 14 H 2.772244 4.389028 3.057751 0.000000 15 H 2.006762 2.674999 2.452318 3.802836 0.000000 16 H 3.376255 2.015621 2.690669 3.989057 2.431403 17 H 4.351647 4.093165 2.556290 3.049551 4.072723 18 H 2.878054 2.728257 4.054649 2.529917 3.867149 19 H 4.389198 6.033357 2.749420 2.358168 4.610038 20 H 5.195691 5.645826 4.134485 2.750594 5.693953 21 H 2.242235 4.719125 2.783729 2.682465 2.708027 22 H 4.888223 3.187187 4.410785 4.520542 4.716996 23 H 0.971855 3.075490 3.672857 2.177911 2.825407 24 H 2.270762 0.972945 4.438800 4.243884 2.701709 16 17 18 19 20 16 H 0.000000 17 H 2.572893 0.000000 18 H 3.065063 3.059300 0.000000 19 H 4.948599 3.460470 4.648592 0.000000 20 H 4.677865 2.366557 3.448147 3.201206 0.000000 21 H 4.420587 4.597724 4.341181 3.006889 5.173101 22 H 2.470360 2.506238 2.806687 5.771526 3.953809 23 H 3.649705 4.156165 2.255009 4.184331 4.603319 24 H 2.786664 4.616791 2.712335 6.069565 5.882793 21 22 23 24 21 H 0.000000 22 H 6.102568 0.000000 23 H 2.566942 4.675593 0.000000 24 H 4.409682 3.923655 2.532140 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 1.244462 -0.765256 -0.558091 2 6 0 1.245583 0.584098 0.165266 3 6 0 -0.039040 -1.546980 -0.264137 4 6 0 -1.310045 -0.717124 -0.521617 5 6 0 0.014874 1.422916 -0.179186 6 6 0 -1.274171 0.666042 0.182963 7 8 0 2.394975 1.343222 -0.177391 8 8 0 0.041142 2.651594 0.520394 9 8 0 2.406664 -1.509649 -0.208077 10 8 0 -2.440333 1.417106 -0.078683 11 8 0 -0.021861 -2.054224 1.087861 12 8 0 -2.459434 -1.465597 -0.183345 13 1 0 1.313546 -0.574407 -1.636189 14 1 0 1.237944 0.409368 1.257997 15 1 0 -0.071686 -2.450886 -0.878677 16 1 0 -1.376593 -0.531808 -1.603987 17 1 0 0.022592 1.601701 -1.272027 18 1 0 -1.289374 0.523083 1.272505 19 1 0 3.154044 0.743163 -0.075458 20 1 0 0.938989 3.005123 0.398666 21 1 0 2.163504 -2.017418 0.587420 22 1 0 -2.471985 1.606888 -1.030600 23 1 0 -0.035112 -1.301059 1.701920 24 1 0 -2.245089 -1.935533 0.641178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0780971 0.9404793 0.5575656 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.6842789907 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) SCF Done: E(RB+HF-LYP) = -687.137484385 A.U. after 8 cycles Convg = 0.3024D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000042403 RMS 0.000009206 Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 1.87D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00102 0.00317 0.00408 0.00451 0.00628 Eigenvalues --- 0.00816 0.01014 0.01031 0.01197 0.02050 Eigenvalues --- 0.02101 0.04153 0.04215 0.04287 0.04752 Eigenvalues --- 0.04851 0.05088 0.05355 0.05763 0.05901 Eigenvalues --- 0.06025 0.06434 0.06975 0.07034 0.07192 Eigenvalues --- 0.07590 0.07682 0.10333 0.10981 0.11818 Eigenvalues --- 0.15807 0.15992 0.16199 0.16435 0.16515 Eigenvalues --- 0.17217 0.17530 0.17976 0.18440 0.19521 Eigenvalues --- 0.19776 0.20853 0.25962 0.26302 0.26453 Eigenvalues --- 0.27486 0.27805 0.28940 0.33775 0.34227 Eigenvalues --- 0.34336 0.34418 0.34484 0.34561 0.37745 Eigenvalues --- 0.40875 0.41640 0.42254 0.42733 0.44413 Eigenvalues --- 0.51049 0.51291 0.51347 0.51570 0.51639 Eigenvalues --- 0.518291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 permanently because of the ratio check. E10 DIIS coeff's: 1.15350 0.14398 -0.76892 0.55035 0.12359 DIIS coeff's: -0.15681 -0.03413 -0.00293 0.01213 -0.01548 DIIS coeff's: -0.00187 -0.00374 0.00034 Cosine: 0.796 > 0.500 Length: 1.179 GDIIS step was calculated using 13 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00071251 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89320 0.00000 0.00001 0.00004 0.00006 2.89325 R2 2.89374 0.00001 -0.00000 -0.00002 -0.00002 2.89371 R3 2.69068 0.00002 0.00003 0.00001 0.00004 2.69073 R4 2.07310 0.00001 -0.00006 0.00004 -0.00002 2.07308 R5 2.88881 0.00000 -0.00013 0.00007 -0.00006 2.88876 R6 2.68234 0.00001 0.00002 -0.00005 -0.00003 2.68231 R7 2.09124 0.00001 0.00001 0.00004 0.00006 2.09130 R8 2.90945 0.00001 0.00003 0.00001 0.00004 2.90949 R9 2.72900 -0.00004 -0.00024 0.00000 -0.00024 2.72876 R10 2.06644 0.00000 -0.00001 -0.00000 -0.00001 2.06643 R11 2.93417 -0.00002 -0.00013 0.00003 -0.00010 2.93407 R12 2.66963 0.00002 0.00015 -0.00007 0.00008 2.66970 R13 2.07895 0.00000 -0.00001 0.00000 -0.00000 2.07895 R14 2.90652 0.00000 0.00011 0.00001 0.00012 2.90665 R15 2.67231 0.00000 0.00014 -0.00005 0.00009 2.67240 R16 2.09267 -0.00001 -0.00007 -0.00000 -0.00007 2.09260 R17 2.66745 -0.00001 -0.00001 -0.00003 -0.00003 2.66742 R18 2.07678 0.00000 0.00004 -0.00003 0.00001 2.07679 R19 1.83862 0.00001 0.00006 0.00000 0.00006 1.83868 R20 1.83793 -0.00000 -0.00002 0.00000 -0.00002 1.83791 R21 1.84166 -0.00002 0.00007 -0.00003 0.00004 1.84169 R22 1.83524 0.00000 -0.00002 0.00001 -0.00001 1.83523 R23 1.83654 -0.00000 0.00000 -0.00001 -0.00000 1.83654 R24 1.83860 -0.00001 0.00002 -0.00005 -0.00003 1.83857 A1 1.93889 0.00001 -0.00004 0.00000 -0.00004 1.93886 A2 1.92200 -0.00002 0.00010 -0.00007 0.00003 1.92204 A3 1.88698 0.00000 0.00009 -0.00001 0.00008 1.88706 A4 1.94989 0.00001 0.00000 0.00002 0.00002 1.94991 A5 1.90736 -0.00000 0.00007 0.00001 0.00008 1.90744 A6 1.85577 0.00000 -0.00024 0.00006 -0.00018 1.85558 A7 1.95688 -0.00002 -0.00003 -0.00007 -0.00010 1.95678 A8 1.93680 -0.00000 -0.00003 -0.00007 -0.00010 1.93671 A9 1.90431 0.00001 -0.00004 0.00013 0.00009 1.90440 A10 1.87975 0.00002 0.00030 0.00003 0.00033 1.88007 A11 1.87924 0.00000 -0.00014 -0.00002 -0.00016 1.87907 A12 1.90541 -0.00001 -0.00006 -0.00000 -0.00006 1.90535 A13 1.96566 -0.00001 -0.00023 -0.00009 -0.00032 1.96534 A14 1.92736 0.00001 0.00000 -0.00000 -0.00000 1.92736 A15 1.91678 0.00000 0.00010 -0.00004 0.00006 1.91684 A16 1.93447 0.00000 0.00017 0.00001 0.00018 1.93465 A17 1.90383 0.00000 -0.00014 0.00009 -0.00005 1.90379 A18 1.80920 0.00000 0.00012 0.00005 0.00017 1.80937 A19 1.96621 0.00000 0.00008 -0.00005 0.00003 1.96624 A20 1.92415 0.00000 0.00009 -0.00006 0.00003 1.92417 A21 1.88102 -0.00000 -0.00003 0.00003 -0.00000 1.88102 A22 1.96287 -0.00001 0.00007 -0.00004 0.00003 1.96291 A23 1.87318 0.00000 -0.00003 0.00009 0.00006 1.87324 A24 1.85002 0.00000 -0.00020 0.00004 -0.00016 1.84986 A25 1.93013 0.00002 -0.00002 0.00004 0.00003 1.93016 A26 1.92872 -0.00000 -0.00003 0.00002 -0.00001 1.92871 A27 1.88109 -0.00001 0.00022 -0.00015 0.00007 1.88117 A28 1.90355 -0.00001 -0.00018 -0.00000 -0.00018 1.90337 A29 1.89405 0.00000 0.00005 0.00010 0.00014 1.89419 A30 1.92602 0.00000 -0.00003 -0.00001 -0.00004 1.92598 A31 1.92931 -0.00001 -0.00009 0.00010 0.00001 1.92932 A32 1.95065 -0.00000 -0.00003 0.00007 0.00005 1.95070 A33 1.91100 0.00001 0.00018 -0.00013 0.00005 1.91105 A34 1.96808 0.00001 -0.00003 0.00009 0.00006 1.96814 A35 1.88498 -0.00000 -0.00011 -0.00009 -0.00020 1.88478 A36 1.81476 0.00000 0.00009 -0.00007 0.00002 1.81478 A37 1.85107 0.00002 -0.00017 0.00011 -0.00007 1.85100 A38 1.84529 0.00001 0.00004 0.00006 0.00011 1.84539 A39 1.84356 0.00004 -0.00020 0.00012 -0.00008 1.84348 A40 1.88871 0.00000 0.00005 -0.00002 0.00003 1.88874 A41 1.89564 0.00001 0.00015 -0.00007 0.00008 1.89573 A42 1.85416 0.00001 0.00000 0.00012 0.00013 1.85428 D1 -0.97236 0.00000 -0.00025 -0.00017 -0.00042 -0.97278 D2 -3.07520 -0.00001 -0.00059 -0.00011 -0.00070 -3.07590 D3 1.10781 -0.00001 -0.00048 -0.00015 -0.00063 1.10718 D4 3.14112 -0.00001 -0.00030 -0.00014 -0.00044 3.14068 D5 1.03828 -0.00002 -0.00064 -0.00008 -0.00073 1.03755 D6 -1.06189 -0.00001 -0.00053 -0.00012 -0.00065 -1.06254 D7 1.12041 0.00000 -0.00013 -0.00016 -0.00029 1.12012 D8 -0.98243 -0.00001 -0.00047 -0.00010 -0.00057 -0.98300 D9 -3.08261 -0.00000 -0.00035 -0.00015 -0.00050 -3.08310 D10 0.90220 0.00001 0.00026 0.00034 0.00061 0.90281 D11 -1.27081 0.00001 0.00020 0.00040 0.00061 -1.27020 D12 3.02772 0.00000 -0.00000 0.00037 0.00037 3.02809 D13 3.05602 -0.00001 0.00038 0.00026 0.00064 3.05665 D14 0.88301 -0.00001 0.00032 0.00032 0.00064 0.88365 D15 -1.10165 -0.00001 0.00011 0.00029 0.00040 -1.10125 D16 -1.17840 0.00000 0.00013 0.00035 0.00047 -1.17793 D17 2.93177 0.00000 0.00007 0.00041 0.00047 2.93225 D18 0.94712 -0.00000 -0.00014 0.00037 0.00024 0.94735 D19 1.54983 0.00000 -0.00233 -0.00017 -0.00250 1.54733 D20 -0.61351 -0.00000 -0.00236 -0.00013 -0.00249 -0.61601 D21 -2.69309 -0.00001 -0.00230 -0.00019 -0.00249 -2.69558 D22 1.01781 -0.00000 0.00005 -0.00015 -0.00010 1.01771 D23 3.12734 -0.00001 -0.00021 -0.00011 -0.00032 3.12702 D24 -1.04999 -0.00001 -0.00013 -0.00020 -0.00033 -1.05032 D25 -3.12976 -0.00000 0.00020 -0.00026 -0.00006 -3.12982 D26 -1.02023 -0.00000 -0.00006 -0.00022 -0.00028 -1.02051 D27 1.08563 -0.00001 0.00002 -0.00031 -0.00029 1.08533 D28 -1.07703 0.00000 0.00021 -0.00026 -0.00004 -1.07708 D29 1.03249 -0.00000 -0.00005 -0.00022 -0.00027 1.03223 D30 3.13835 -0.00001 0.00003 -0.00031 -0.00027 3.13808 D31 -0.84961 0.00001 0.00173 0.00046 0.00219 -0.84741 D32 -2.99756 0.00002 0.00159 0.00057 0.00216 -2.99540 D33 1.24992 0.00001 0.00162 0.00058 0.00220 1.25212 D34 -0.89144 -0.00001 -0.00029 -0.00017 -0.00046 -0.89190 D35 -3.09985 0.00000 -0.00051 -0.00003 -0.00054 -3.10039 D36 1.17167 -0.00000 -0.00030 -0.00006 -0.00036 1.17131 D37 1.27765 -0.00000 -0.00032 -0.00024 -0.00056 1.27709 D38 -0.93075 0.00001 -0.00055 -0.00010 -0.00065 -0.93140 D39 -2.94242 0.00000 -0.00034 -0.00013 -0.00047 -2.94288 D40 -3.02429 -0.00000 -0.00016 -0.00012 -0.00028 -3.02457 D41 1.05050 0.00001 -0.00039 0.00002 -0.00037 1.05013 D42 -0.96117 0.00000 -0.00017 -0.00001 -0.00019 -0.96135 D43 1.13572 -0.00001 -0.00022 -0.00039 -0.00061 1.13511 D44 -1.05503 -0.00000 -0.00005 -0.00027 -0.00033 -1.05536 D45 -3.09536 -0.00000 -0.00004 -0.00041 -0.00045 -3.09581 D46 0.92161 0.00000 0.00014 -0.00007 0.00008 0.92169 D47 3.12906 0.00000 0.00002 0.00018 0.00020 3.12926 D48 -1.15294 0.00000 0.00022 0.00006 0.00028 -1.15266 D49 3.10913 -0.00000 0.00038 -0.00022 0.00016 3.10929 D50 -0.96662 0.00000 0.00026 0.00003 0.00028 -0.96633 D51 1.03457 0.00000 0.00046 -0.00010 0.00037 1.03494 D52 -1.14610 -0.00000 0.00016 -0.00014 0.00002 -1.14608 D53 1.06134 -0.00000 0.00004 0.00011 0.00014 1.06149 D54 3.06253 0.00000 0.00024 -0.00001 0.00023 3.06275 D55 0.71417 0.00001 0.00199 0.00030 0.00228 0.71645 D56 -1.49611 0.00001 0.00176 0.00044 0.00220 -1.49391 D57 2.74528 0.00001 0.00188 0.00033 0.00220 2.74748 D58 -0.97580 -0.00000 0.00003 0.00020 0.00023 -0.97557 D59 3.10969 0.00000 0.00015 -0.00004 0.00011 3.10981 D60 1.11449 -0.00000 0.00012 0.00005 0.00018 1.11466 D61 -3.10023 -0.00000 0.00020 0.00015 0.00035 -3.09988 D62 0.98527 0.00000 0.00032 -0.00009 0.00023 0.98550 D63 -1.00994 -0.00000 0.00030 0.00000 0.00030 -1.00964 D64 1.08409 -0.00000 0.00031 0.00011 0.00042 1.08452 D65 -1.11360 0.00000 0.00044 -0.00014 0.00030 -1.11329 D66 -3.10881 -0.00000 0.00041 -0.00004 0.00037 -3.10844 D67 0.82689 0.00000 0.00096 0.00038 0.00134 0.82824 D68 2.95217 0.00002 0.00080 0.00044 0.00125 2.95342 D69 -1.25194 0.00001 0.00073 0.00056 0.00129 -1.25065 D70 -1.11620 0.00001 0.00165 0.00024 0.00189 -1.11431 D71 1.06995 -0.00000 0.00148 0.00051 0.00199 1.07194 D72 3.10731 0.00000 0.00139 0.00040 0.00179 3.10910 Item Value Threshold Converged? Maximum Force 0.000042 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.003510 0.010000 YES RMS Displacement 0.000713 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5313 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4238 -DE/DX = 0.0 ! ! R4 R(1,13) 1.097 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5287 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4194 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1066 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5396 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4441 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0935 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5527 -DE/DX = 0.0 ! ! R12 R(4,12) 1.4127 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1001 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5381 -DE/DX = 0.0 ! ! R15 R(5,8) 1.4141 -DE/DX = 0.0 ! ! R16 R(5,17) 1.1074 -DE/DX = 0.0 ! ! R17 R(6,10) 1.4116 -DE/DX = 0.0 ! ! R18 R(6,18) 1.099 -DE/DX = 0.0 ! ! R19 R(7,19) 0.973 -DE/DX = 0.0 ! ! R20 R(8,20) 0.9726 -DE/DX = 0.0 ! ! R21 R(9,21) 0.9746 -DE/DX = 0.0 ! ! R22 R(10,22) 0.9712 -DE/DX = 0.0 ! ! R23 R(11,23) 0.9719 -DE/DX = 0.0 ! ! R24 R(12,24) 0.9729 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.0905 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1226 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.116 -DE/DX = 0.0 ! ! A4 A(3,1,9) 111.7203 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.2834 -DE/DX = 0.0 ! ! A6 A(9,1,13) 106.3276 -DE/DX = 0.0 ! ! A7 A(1,2,5) 112.1208 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.9706 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.1091 -DE/DX = 0.0 ! ! A10 A(5,2,7) 107.7016 -DE/DX = 0.0 ! ! A11 A(5,2,14) 107.6724 -DE/DX = 0.0 ! ! A12 A(7,2,14) 109.1718 -DE/DX = 0.0 ! ! A13 A(1,3,4) 112.624 -DE/DX = 0.0 ! ! A14 A(1,3,11) 110.4297 -DE/DX = 0.0 ! ! A15 A(1,3,15) 109.8234 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.8371 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.0815 -DE/DX = 0.0 ! ! A18 A(11,3,15) 103.6593 -DE/DX = 0.0 ! ! A19 A(3,4,6) 112.6556 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.2456 -DE/DX = 0.0 ! ! A21 A(3,4,16) 107.7743 -DE/DX = 0.0 ! ! A22 A(6,4,12) 112.4644 -DE/DX = 0.0 ! ! A23 A(6,4,16) 107.325 -DE/DX = 0.0 ! ! A24 A(12,4,16) 105.9986 -DE/DX = 0.0 ! ! A25 A(2,5,6) 110.5884 -DE/DX = 0.0 ! ! A26 A(2,5,8) 110.5076 -DE/DX = 0.0 ! ! A27 A(2,5,17) 107.7786 -DE/DX = 0.0 ! ! A28 A(6,5,8) 109.0654 -DE/DX = 0.0 ! ! A29 A(6,5,17) 108.5209 -DE/DX = 0.0 ! ! A30 A(8,5,17) 110.353 -DE/DX = 0.0 ! ! A31 A(4,6,5) 110.5414 -DE/DX = 0.0 ! ! A32 A(4,6,10) 111.7642 -DE/DX = 0.0 ! ! A33 A(4,6,18) 109.4922 -DE/DX = 0.0 ! ! A34 A(5,6,10) 112.7627 -DE/DX = 0.0 ! ! A35 A(5,6,18) 108.0014 -DE/DX = 0.0 ! ! A36 A(10,6,18) 103.9782 -DE/DX = 0.0 ! ! A37 A(2,7,19) 106.0584 -DE/DX = 0.0 ! ! A38 A(5,8,20) 105.727 -DE/DX = 0.0 ! ! A39 A(1,9,21) 105.628 -DE/DX = 0.0 ! ! A40 A(6,10,22) 108.2153 -DE/DX = 0.0 ! ! A41 A(3,11,23) 108.6124 -DE/DX = 0.0 ! ! A42 A(4,12,24) 106.2353 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -55.7122 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -176.196 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) 63.4729 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 179.9729 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) 59.4891 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) -60.842 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 64.1945 -DE/DX = 0.0 ! ! D8 D(13,1,2,7) -56.2892 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) -176.6203 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) 51.6923 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) -72.8119 -DE/DX = 0.0 ! ! D12 D(2,1,3,15) 173.4757 -DE/DX = 0.0 ! ! D13 D(9,1,3,4) 175.0969 -DE/DX = 0.0 ! ! D14 D(9,1,3,11) 50.5927 -DE/DX = 0.0 ! ! D15 D(9,1,3,15) -63.1197 -DE/DX = 0.0 ! ! D16 D(13,1,3,4) -67.5176 -DE/DX = 0.0 ! ! D17 D(13,1,3,11) 167.9782 -DE/DX = 0.0 ! ! D18 D(13,1,3,15) 54.2657 -DE/DX = 0.0 ! ! D19 D(2,1,9,21) 88.799 -DE/DX = 0.0 ! ! D20 D(3,1,9,21) -35.1518 -DE/DX = 0.0 ! ! D21 D(13,1,9,21) -154.3029 -DE/DX = 0.0 ! ! D22 D(1,2,5,6) 58.3163 -DE/DX = 0.0 ! ! D23 D(1,2,5,8) 179.1834 -DE/DX = 0.0 ! ! D24 D(1,2,5,17) -60.1598 -DE/DX = 0.0 ! ! D25 D(7,2,5,6) -179.322 -DE/DX = 0.0 ! ! D26 D(7,2,5,8) -58.4549 -DE/DX = 0.0 ! ! D27 D(7,2,5,17) 62.2019 -DE/DX = 0.0 ! ! D28 D(14,2,5,6) -61.7095 -DE/DX = 0.0 ! ! D29 D(14,2,5,8) 59.1575 -DE/DX = 0.0 ! ! D30 D(14,2,5,17) 179.8144 -DE/DX = 0.0 ! ! D31 D(1,2,7,19) -48.6789 -DE/DX = 0.0 ! ! D32 D(5,2,7,19) -171.7476 -DE/DX = 0.0 ! ! D33 D(14,2,7,19) 71.6149 -DE/DX = 0.0 ! ! D34 D(1,3,4,6) -51.076 -DE/DX = 0.0 ! ! D35 D(1,3,4,12) -177.6083 -DE/DX = 0.0 ! ! D36 D(1,3,4,16) 67.1319 -DE/DX = 0.0 ! ! D37 D(11,3,4,6) 73.2041 -DE/DX = 0.0 ! ! D38 D(11,3,4,12) -53.3282 -DE/DX = 0.0 ! ! D39 D(11,3,4,16) -168.588 -DE/DX = 0.0 ! ! D40 D(15,3,4,6) -173.2788 -DE/DX = 0.0 ! ! D41 D(15,3,4,12) 60.189 -DE/DX = 0.0 ! ! D42 D(15,3,4,16) -55.0709 -DE/DX = 0.0 ! ! D43 D(1,3,11,23) 65.072 -DE/DX = 0.0 ! ! D44 D(4,3,11,23) -60.4489 -DE/DX = 0.0 ! ! D45 D(15,3,11,23) -177.351 -DE/DX = 0.0 ! ! D46 D(3,4,6,5) 52.8046 -DE/DX = 0.0 ! ! D47 D(3,4,6,10) 179.2817 -DE/DX = 0.0 ! ! D48 D(3,4,6,18) -66.0588 -DE/DX = 0.0 ! ! D49 D(12,4,6,5) 178.1398 -DE/DX = 0.0 ! ! D50 D(12,4,6,10) -55.3831 -DE/DX = 0.0 ! ! D51 D(12,4,6,18) 59.2764 -DE/DX = 0.0 ! ! D52 D(16,4,6,5) -65.6667 -DE/DX = 0.0 ! ! D53 D(16,4,6,10) 60.8104 -DE/DX = 0.0 ! ! D54 D(16,4,6,18) 175.4699 -DE/DX = 0.0 ! ! D55 D(3,4,12,24) 40.9187 -DE/DX = 0.0 ! ! D56 D(6,4,12,24) -85.7206 -DE/DX = 0.0 ! ! D57 D(16,4,12,24) 157.2928 -DE/DX = 0.0 ! ! D58 D(2,5,6,4) -55.9092 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 178.1723 -DE/DX = 0.0 ! ! D60 D(2,5,6,18) 63.8553 -DE/DX = 0.0 ! ! D61 D(8,5,6,4) -177.6299 -DE/DX = 0.0 ! ! D62 D(8,5,6,10) 56.4517 -DE/DX = 0.0 ! ! D63 D(8,5,6,18) -57.8653 -DE/DX = 0.0 ! ! D64 D(17,5,6,4) 62.114 -DE/DX = 0.0 ! ! D65 D(17,5,6,10) -63.8045 -DE/DX = 0.0 ! ! D66 D(17,5,6,18) -178.1215 -DE/DX = 0.0 ! ! D67 D(2,5,8,20) 47.3774 -DE/DX = 0.0 ! ! D68 D(6,5,8,20) 169.147 -DE/DX = 0.0 ! ! D69 D(17,5,8,20) -71.7309 -DE/DX = 0.0 ! ! D70 D(4,6,10,22) -63.9538 -DE/DX = 0.0 ! ! D71 D(5,6,10,22) 61.3035 -DE/DX = 0.0 ! ! D72 D(18,6,10,22) 178.0355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531013 0.000000 3 C 1.531300 2.525101 0.000000 4 C 2.555221 2.948935 1.539613 0.000000 5 C 2.538415 1.528695 2.971600 2.540165 0.000000 6 C 2.990198 2.521148 2.573502 1.552697 1.538066 7 O 2.431931 1.419431 3.779579 4.253315 2.381436 8 O 3.779679 2.418953 4.271996 3.776210 1.414126 9 O 1.423849 2.423071 2.446631 3.813178 3.784367 10 O 4.309321 3.786738 3.819215 2.455337 2.457270 11 O 2.444212 3.068931 1.444123 2.457167 3.700981 12 O 3.788108 4.248521 2.423109 1.412705 3.803383 13 H 1.097037 2.142894 2.158220 2.854096 2.792616 14 H 2.162859 1.106639 2.788347 3.305791 2.142120 15 H 2.162492 3.469314 1.093513 2.160314 3.937401 16 H 2.831666 3.354298 2.148214 1.100135 2.790553 17 H 2.757744 2.144069 3.306634 2.777766 1.107395 18 H 3.381010 2.766895 2.865269 2.181150 2.148993 19 H 2.480880 1.930148 3.933973 4.718006 3.213598 20 H 3.901852 2.451497 4.702923 4.445244 1.921270 21 H 1.929960 2.790820 2.407834 3.871210 4.127977 22 H 4.434220 4.036893 4.056300 2.647678 2.634999 23 H 2.651801 2.748691 1.981382 2.628793 3.310755 24 H 3.871016 4.331262 2.416034 1.926375 4.130329 6 7 8 9 10 6 C 0.000000 7 O 3.748474 0.000000 8 O 2.405479 2.781955 0.000000 9 O 4.293610 2.853060 4.841726 0.000000 10 O 1.411556 4.836879 2.835591 5.663569 0.000000 11 O 3.128413 4.357131 4.740328 2.806020 4.388617 12 O 2.466357 5.608456 4.868203 4.866360 2.884666 13 H 3.397691 2.641000 4.083742 2.027089 4.525876 14 H 2.744504 2.066674 2.646502 2.682891 4.041284 15 H 3.505466 4.579462 5.292017 2.734565 4.605632 16 H 2.153724 4.446981 4.081302 4.149431 2.693763 17 H 2.161954 2.625498 2.077353 4.061562 2.743017 18 H 1.098987 4.043421 2.620402 4.470439 1.987383 19 H 4.436419 0.972957 3.699636 2.377253 5.634826 20 H 3.227368 2.283342 0.972588 4.785956 3.764236 21 H 4.379743 3.454332 5.129190 0.974562 5.782297 22 H 1.947481 4.948210 3.132539 5.847270 0.971166 23 H 2.777046 4.053314 4.126171 3.107068 4.042778 24 H 2.814398 5.740251 5.126713 4.747781 3.434605 11 12 13 14 15 11 O 0.000000 12 O 2.811442 0.000000 13 H 3.375443 4.140091 0.000000 14 H 2.772244 4.389028 3.057751 0.000000 15 H 2.006762 2.674999 2.452318 3.802836 0.000000 16 H 3.376255 2.015621 2.690669 3.989057 2.431403 17 H 4.351647 4.093165 2.556290 3.049551 4.072723 18 H 2.878054 2.728257 4.054649 2.529917 3.867149 19 H 4.389198 6.033357 2.749420 2.358168 4.610038 20 H 5.195691 5.645826 4.134485 2.750594 5.693953 21 H 2.242235 4.719125 2.783729 2.682465 2.708027 22 H 4.888223 3.187187 4.410785 4.520542 4.716996 23 H 0.971855 3.075490 3.672857 2.177911 2.825407 24 H 2.270762 0.972945 4.438800 4.243884 2.701709 16 17 18 19 20 16 H 0.000000 17 H 2.572893 0.000000 18 H 3.065063 3.059300 0.000000 19 H 4.948599 3.460470 4.648592 0.000000 20 H 4.677865 2.366557 3.448147 3.201206 0.000000 21 H 4.420587 4.597724 4.341181 3.006889 5.173101 22 H 2.470360 2.506238 2.806687 5.771526 3.953809 23 H 3.649705 4.156165 2.255009 4.184331 4.603319 24 H 2.786664 4.616791 2.712335 6.069565 5.882793 21 22 23 24 21 H 0.000000 22 H 6.102568 0.000000 23 H 2.566942 4.675593 0.000000 24 H 4.409682 3.923655 2.532140 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 1.244462 -0.765256 -0.558091 2 6 0 1.245583 0.584098 0.165266 3 6 0 -0.039040 -1.546980 -0.264137 4 6 0 -1.310045 -0.717124 -0.521617 5 6 0 0.014874 1.422916 -0.179186 6 6 0 -1.274171 0.666042 0.182963 7 8 0 2.394975 1.343222 -0.177391 8 8 0 0.041142 2.651594 0.520394 9 8 0 2.406664 -1.509649 -0.208077 10 8 0 -2.440333 1.417106 -0.078683 11 8 0 -0.021861 -2.054224 1.087861 12 8 0 -2.459434 -1.465597 -0.183345 13 1 0 1.313546 -0.574407 -1.636189 14 1 0 1.237944 0.409368 1.257997 15 1 0 -0.071686 -2.450886 -0.878677 16 1 0 -1.376593 -0.531808 -1.603987 17 1 0 0.022592 1.601701 -1.272027 18 1 0 -1.289374 0.523083 1.272505 19 1 0 3.154044 0.743163 -0.075458 20 1 0 0.938989 3.005123 0.398666 21 1 0 2.163504 -2.017418 0.587420 22 1 0 -2.471985 1.606888 -1.030600 23 1 0 -0.035112 -1.301059 1.701920 24 1 0 -2.245089 -1.935533 0.641178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0780971 0.9404793 0.5575656 ********************************************************************** 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 -- -19.19067 -19.16724 -19.16416 -19.15141 -19.14959 Alpha occ. eigenvalues -- -19.14747 -10.26119 -10.25521 -10.25242 -10.25185 Alpha occ. eigenvalues -- -10.24783 -10.24750 -1.07024 -1.05019 -1.04042 Alpha occ. eigenvalues -- -1.02648 -1.02078 -1.01008 -0.82246 -0.74307 Alpha occ. eigenvalues -- -0.73145 -0.64405 -0.63732 -0.60476 -0.55717 Alpha occ. eigenvalues -- -0.54151 -0.52503 -0.52307 -0.49353 -0.48403 Alpha occ. eigenvalues -- -0.47741 -0.46837 -0.43926 -0.43079 -0.41630 Alpha occ. eigenvalues -- -0.40084 -0.39197 -0.37040 -0.36626 -0.35738 Alpha occ. eigenvalues -- -0.34643 -0.33037 -0.31570 -0.31015 -0.29265 Alpha occ. eigenvalues -- -0.27868 -0.26893 -0.25833 Alpha virt. eigenvalues -- 0.02669 0.05796 0.06165 0.07995 0.08907 Alpha virt. eigenvalues -- 0.10632 0.12146 0.13241 0.14516 0.14766 Alpha virt. eigenvalues -- 0.15857 0.16423 0.17773 0.18261 0.20022 Alpha virt. eigenvalues -- 0.21308 0.23517 0.23707 0.24422 0.26793 Alpha virt. eigenvalues -- 0.28611 0.29957 0.34161 0.34461 0.52736 Alpha virt. eigenvalues -- 0.55245 0.55632 0.56416 0.58145 0.59514 Alpha virt. eigenvalues -- 0.59595 0.59935 0.62165 0.64804 0.66476 Alpha virt. eigenvalues -- 0.67563 0.68540 0.70113 0.73637 0.75404 Alpha virt. eigenvalues -- 0.77362 0.78071 0.79245 0.80261 0.82006 Alpha virt. eigenvalues -- 0.82692 0.84270 0.85120 0.85900 0.86777 Alpha virt. eigenvalues -- 0.88830 0.89693 0.90166 0.93171 0.93925 Alpha virt. eigenvalues -- 0.97378 0.98905 0.99388 1.01530 1.01852 Alpha virt. eigenvalues -- 1.03711 1.05759 1.07173 1.08848 1.09454 Alpha virt. eigenvalues -- 1.11999 1.14444 1.15670 1.18976 1.21567 Alpha virt. eigenvalues -- 1.22617 1.25656 1.27194 1.31555 1.33819 Alpha virt. eigenvalues -- 1.36359 1.36997 1.41799 1.43198 1.43925 Alpha virt. eigenvalues -- 1.49182 1.52925 1.56611 1.57966 1.59341 Alpha virt. eigenvalues -- 1.64567 1.66166 1.66534 1.70110 1.72360 Alpha virt. eigenvalues -- 1.74057 1.75370 1.78773 1.79414 1.81654 Alpha virt. eigenvalues -- 1.81901 1.84839 1.86032 1.87334 1.89990 Alpha virt. eigenvalues -- 1.90610 1.91108 1.93394 1.94824 1.96762 Alpha virt. eigenvalues -- 1.98292 2.07133 2.08034 2.09915 2.11625 Alpha virt. eigenvalues -- 2.12593 2.13336 2.15152 2.16010 2.17369 Alpha virt. eigenvalues -- 2.19891 2.24903 2.26335 2.26747 2.31388 Alpha virt. eigenvalues -- 2.37819 2.39439 2.42293 2.44332 2.45315 Alpha virt. eigenvalues -- 2.48175 2.48959 2.51389 2.52809 2.53366 Alpha virt. eigenvalues -- 2.56407 2.58258 2.66628 2.68711 2.71372 Alpha virt. eigenvalues -- 2.75951 2.76425 2.85235 2.87774 2.90779 Alpha virt. eigenvalues -- 2.94769 2.99095 3.04248 3.06076 3.75438 Alpha virt. eigenvalues -- 3.78828 3.80955 3.86232 3.92738 4.01751 Alpha virt. eigenvalues -- 4.31180 4.33394 4.39250 4.61993 4.64063 Alpha virt. eigenvalues -- 4.70535 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.101594 2 C 0.107014 3 C 0.053174 4 C 0.106321 5 C 0.124723 6 C 0.119885 7 O -0.656907 8 O -0.630361 9 O -0.643809 10 O -0.603328 11 O -0.649973 12 O -0.616867 13 H 0.149295 14 H 0.097157 15 H 0.169898 16 H 0.127128 17 H 0.106830 18 H 0.120572 19 H 0.411763 20 H 0.410943 21 H 0.403866 22 H 0.387792 23 H 0.405643 24 H 0.397648 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.250889 2 C 0.204170 3 C 0.223072 4 C 0.233449 5 C 0.231553 6 C 0.240457 7 O -0.245144 8 O -0.219417 9 O -0.239943 10 O -0.215536 11 O -0.244330 12 O -0.219219 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): = 2014.8959 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2539 Y= -1.1327 Z= -0.1132 Tot= 2.5251 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H12O6\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\myo_inositol_3437\\0,1\C,-0.259148807 1,-1.5294484654,-0.1984892812\C,1.0533338369,-0.8696238922,0.232814070 6\C,-1.4503290171,-0.5989879295,0.0468958155\C,-1.2438688936,0.8003650 231,-0.5610470847\C,1.2734907359,0.4777330348,-0.4549852057\C,0.110994 5872,1.4373458983,-0.1493828785\O,2.163806301,-1.6981887166,-0.0755938 863\O,2.4838458487,1.0647122579,-0.0188092094\O,-0.4207444203,-2.77861 46872,0.4654498867\O,0.2879237464,2.7118680008,-0.7297091871\O,-1.7364 79831,-0.5082609436,1.4594736887\O,-2.345228329,1.6319388356,-0.259007 5725\H,-0.1911099345,-1.756071428,-1.2697052341\H,1.026548751,-0.68921 55341,1.324320152\H,-2.3584488389,-1.0406108601,-0.3726981783\H,-1.236 2092536,0.6930737189,-1.6559109248\H,1.3039689641,0.2987398243,-1.5473 937452\H,0.1095517949,1.6357210712,0.9315505987\H,1.9394536882,-2.5841 568798,0.2581310559\H,3.152256485,0.3601101891,-0.0706888681\H,-0.8812 084444,-2.5748147145,1.299841459\H,0.3298164053,2.6032569464,-1.693873 561\H,-0.9835894073,-0.0815258075,1.9016901045\H,-2.5828513888,1.44355 34849,0.6654747643\\Version=IA64L-G03RevC.02\State=1-A\HF=-687.1374844 \RMSD=3.024e-09\RMSF=1.945e-05\Dipole=-0.0508206,-0.9755794,0.1805526\ PG=C01 [X(C6H12O6)]\\@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 32 minutes 36.5 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 18:13:54 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7711.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9594. 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 ------------------------------------------------- ----------------- myo_inositol_3437 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.2591488071,-1.5294484654,-0.1984892812 C,0,1.0533338369,-0.8696238922,0.2328140706 C,0,-1.4503290171,-0.5989879295,0.0468958155 C,0,-1.2438688936,0.8003650231,-0.5610470847 C,0,1.2734907359,0.4777330348,-0.4549852057 C,0,0.1109945872,1.4373458983,-0.1493828785 O,0,2.163806301,-1.6981887166,-0.0755938863 O,0,2.4838458487,1.0647122579,-0.0188092094 O,0,-0.4207444203,-2.7786146872,0.4654498867 O,0,0.2879237464,2.7118680008,-0.7297091871 O,0,-1.736479831,-0.5082609436,1.4594736887 O,0,-2.345228329,1.6319388356,-0.2590075725 H,0,-0.1911099345,-1.756071428,-1.2697052341 H,0,1.026548751,-0.6892155341,1.324320152 H,0,-2.3584488389,-1.0406108601,-0.3726981783 H,0,-1.2362092536,0.6930737189,-1.6559109248 H,0,1.3039689641,0.2987398243,-1.5473937452 H,0,0.1095517949,1.6357210712,0.9315505987 H,0,1.9394536882,-2.5841568798,0.2581310559 H,0,3.152256485,0.3601101891,-0.0706888681 H,0,-0.8812084444,-2.5748147145,1.299841459 H,0,0.3298164053,2.6032569464,-1.693873561 H,0,-0.9835894073,-0.0815258075,1.9016901045 H,0,-2.5828513888,1.4435534849,0.6654747643 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531013 0.000000 3 C 1.531300 2.525101 0.000000 4 C 2.555221 2.948935 1.539613 0.000000 5 C 2.538415 1.528695 2.971600 2.540165 0.000000 6 C 2.990198 2.521148 2.573502 1.552697 1.538066 7 O 2.431931 1.419431 3.779579 4.253315 2.381436 8 O 3.779679 2.418953 4.271996 3.776210 1.414126 9 O 1.423849 2.423071 2.446631 3.813178 3.784367 10 O 4.309321 3.786738 3.819215 2.455337 2.457270 11 O 2.444212 3.068931 1.444123 2.457167 3.700981 12 O 3.788108 4.248521 2.423109 1.412705 3.803383 13 H 1.097037 2.142894 2.158220 2.854096 2.792616 14 H 2.162859 1.106639 2.788347 3.305791 2.142120 15 H 2.162492 3.469314 1.093513 2.160314 3.937401 16 H 2.831666 3.354298 2.148214 1.100135 2.790553 17 H 2.757744 2.144069 3.306634 2.777766 1.107395 18 H 3.381010 2.766895 2.865269 2.181150 2.148993 19 H 2.480880 1.930148 3.933973 4.718006 3.213598 20 H 3.901852 2.451497 4.702923 4.445244 1.921270 21 H 1.929960 2.790820 2.407834 3.871210 4.127977 22 H 4.434220 4.036893 4.056300 2.647678 2.634999 23 H 2.651801 2.748691 1.981382 2.628793 3.310755 24 H 3.871016 4.331262 2.416034 1.926375 4.130329 6 7 8 9 10 6 C 0.000000 7 O 3.748474 0.000000 8 O 2.405479 2.781955 0.000000 9 O 4.293610 2.853060 4.841726 0.000000 10 O 1.411556 4.836879 2.835591 5.663569 0.000000 11 O 3.128413 4.357131 4.740328 2.806020 4.388617 12 O 2.466357 5.608456 4.868203 4.866360 2.884666 13 H 3.397691 2.641000 4.083742 2.027089 4.525876 14 H 2.744504 2.066674 2.646502 2.682891 4.041284 15 H 3.505466 4.579462 5.292017 2.734565 4.605632 16 H 2.153724 4.446981 4.081302 4.149431 2.693763 17 H 2.161954 2.625498 2.077353 4.061562 2.743017 18 H 1.098987 4.043421 2.620402 4.470439 1.987383 19 H 4.436419 0.972957 3.699636 2.377253 5.634826 20 H 3.227368 2.283342 0.972588 4.785956 3.764236 21 H 4.379743 3.454332 5.129190 0.974562 5.782297 22 H 1.947481 4.948210 3.132539 5.847270 0.971166 23 H 2.777046 4.053314 4.126171 3.107068 4.042778 24 H 2.814398 5.740251 5.126713 4.747781 3.434605 11 12 13 14 15 11 O 0.000000 12 O 2.811442 0.000000 13 H 3.375443 4.140091 0.000000 14 H 2.772244 4.389028 3.057751 0.000000 15 H 2.006762 2.674999 2.452318 3.802836 0.000000 16 H 3.376255 2.015621 2.690669 3.989057 2.431403 17 H 4.351647 4.093165 2.556290 3.049551 4.072723 18 H 2.878054 2.728257 4.054649 2.529917 3.867149 19 H 4.389198 6.033357 2.749420 2.358168 4.610038 20 H 5.195691 5.645826 4.134485 2.750594 5.693953 21 H 2.242235 4.719125 2.783729 2.682465 2.708027 22 H 4.888223 3.187187 4.410785 4.520542 4.716996 23 H 0.971855 3.075490 3.672857 2.177911 2.825407 24 H 2.270762 0.972945 4.438800 4.243884 2.701709 16 17 18 19 20 16 H 0.000000 17 H 2.572893 0.000000 18 H 3.065063 3.059300 0.000000 19 H 4.948599 3.460470 4.648592 0.000000 20 H 4.677865 2.366557 3.448147 3.201206 0.000000 21 H 4.420587 4.597724 4.341181 3.006889 5.173101 22 H 2.470360 2.506238 2.806687 5.771526 3.953809 23 H 3.649705 4.156165 2.255009 4.184331 4.603319 24 H 2.786664 4.616791 2.712335 6.069565 5.882793 21 22 23 24 21 H 0.000000 22 H 6.102568 0.000000 23 H 2.566942 4.675593 0.000000 24 H 4.409682 3.923655 2.532140 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 1.244462 -0.765256 -0.558091 2 6 0 1.245583 0.584098 0.165266 3 6 0 -0.039040 -1.546980 -0.264137 4 6 0 -1.310045 -0.717124 -0.521617 5 6 0 0.014874 1.422916 -0.179186 6 6 0 -1.274171 0.666042 0.182963 7 8 0 2.394975 1.343222 -0.177391 8 8 0 0.041142 2.651594 0.520394 9 8 0 2.406664 -1.509649 -0.208077 10 8 0 -2.440333 1.417106 -0.078683 11 8 0 -0.021861 -2.054224 1.087861 12 8 0 -2.459434 -1.465597 -0.183345 13 1 0 1.313546 -0.574407 -1.636189 14 1 0 1.237944 0.409368 1.257997 15 1 0 -0.071686 -2.450886 -0.878677 16 1 0 -1.376593 -0.531808 -1.603987 17 1 0 0.022592 1.601701 -1.272027 18 1 0 -1.289374 0.523083 1.272505 19 1 0 3.154044 0.743163 -0.075458 20 1 0 0.938989 3.005123 0.398666 21 1 0 2.163504 -2.017418 0.587420 22 1 0 -2.471985 1.606888 -1.030600 23 1 0 -0.035112 -1.301059 1.701920 24 1 0 -2.245089 -1.935533 0.641178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0780971 0.9404793 0.5575656 168 basis functions, 252 primitive gaussians, 168 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.6842789907 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) = -682.726355137 A.U. after 11 cycles Convg = 0.4136D-08 -V/T = 2.0075 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 = 142.0085 Anisotropy = 26.0249 XX= 148.8583 YX= -13.1087 ZX= 7.7014 XY= -6.0438 YY= 149.5429 ZY= 3.0866 XZ= 6.9841 YZ= -0.4226 ZZ= 127.6244 Eigenvalues: 124.5630 142.1042 159.3584 2 C Isotropic = 139.1015 Anisotropy = 19.8726 XX= 151.7517 YX= 5.7750 ZX= -7.8976 XY= -3.7911 YY= 138.9529 ZY= -2.2803 XZ= 0.5348 YZ= 2.4287 ZZ= 126.5998 Eigenvalues: 126.0685 138.8861 152.3499 3 C Isotropic = 138.2416 Anisotropy = 19.6044 XX= 144.0183 YX= -0.1409 ZX= 0.7437 XY= -0.9697 YY= 125.1464 ZY= -16.3223 XZ= 1.0453 YZ= -7.8207 ZZ= 145.5600 Eigenvalues: 119.5443 143.8692 151.3112 4 C Isotropic = 139.4933 Anisotropy = 26.7441 XX= 145.5266 YX= 12.8593 ZX= -6.8282 XY= 7.9098 YY= 147.7912 ZY= 3.2693 XZ= -6.6995 YZ= 2.0012 ZZ= 125.1621 Eigenvalues: 121.7788 139.3785 157.3227 5 C Isotropic = 138.8943 Anisotropy = 21.6303 XX= 136.6831 YX= 2.2360 ZX= 2.4012 XY= 1.4046 YY= 149.5628 ZY= 12.6403 XZ= -0.2444 YZ= 5.1260 ZZ= 130.4368 Eigenvalues: 126.9356 136.4327 153.3144 6 C Isotropic = 137.9840 Anisotropy = 29.3805 XX= 156.6540 YX= -6.2627 ZX= 8.5251 XY= 3.6170 YY= 143.1569 ZY= -1.4081 XZ= 3.2615 YZ= 1.7443 ZZ= 114.1410 Eigenvalues: 113.3352 143.0458 157.5710 7 O Isotropic = 323.5418 Anisotropy = 41.2352 XX= 336.1145 YX= -17.1246 ZX= -2.0761 XY= -23.2636 YY= 317.1885 ZY= -2.4175 XZ= -33.8811 YZ= -28.5568 ZZ= 317.3222 Eigenvalues: 286.9349 332.6585 351.0319 8 O Isotropic = 313.5310 Anisotropy = 29.6931 XX= 327.7322 YX= 23.7931 ZX= 10.5271 XY= 3.6299 YY= 293.1382 ZY= -5.7688 XZ= -8.3187 YZ= 19.1268 ZZ= 319.7225 Eigenvalues: 287.2663 320.0003 333.3263 9 O Isotropic = 323.7537 Anisotropy = 40.6400 XX= 308.1937 YX= 6.1064 ZX= -20.6374 XY= -20.3127 YY= 329.8731 ZY= -13.3924 XZ= -11.2130 YZ= -22.3545 ZZ= 333.1943 Eigenvalues: 294.1654 326.2486 350.8470 10 O Isotropic = 303.4773 Anisotropy = 95.4444 XX= 273.3705 YX= 6.6557 ZX= -24.1317 XY= -0.3757 YY= 273.7405 ZY= -7.4521 XZ= 26.4750 YZ= -30.1349 ZZ= 363.3209 Eigenvalues: 267.9397 275.3853 367.1069 11 O Isotropic = 331.3340 Anisotropy = 103.5523 XX= 294.6396 YX= -0.6403 ZX= 0.9377 XY= -0.2381 YY= 371.5828 ZY= 64.4913 XZ= 1.7109 YZ= 26.9297 ZZ= 327.7797 Eigenvalues: 294.2516 299.3815 400.3689 12 O Isotropic = 315.0810 Anisotropy = 34.5078 XX= 299.8923 YX= -12.7573 ZX= 28.9420 XY= 20.0209 YY= 327.9926 ZY= -11.4109 XZ= 12.2397 YZ= -11.8801 ZZ= 317.3582 Eigenvalues: 284.1579 322.9990 338.0862 13 H Isotropic = 29.0197 Anisotropy = 5.3811 XX= 28.0770 YX= -1.7222 ZX= 0.5517 XY= -1.7344 YY= 26.4222 ZY= -0.1947 XZ= -1.3584 YZ= -0.6148 ZZ= 32.5598 Eigenvalues: 25.2907 29.1612 32.6071 14 H Isotropic = 29.3975 Anisotropy = 4.9976 XX= 29.2048 YX= 2.5090 ZX= -1.5548 XY= 3.0545 YY= 28.6330 ZY= -1.6159 XZ= -0.6493 YZ= -0.5730 ZZ= 30.3548 Eigenvalues: 26.1210 29.3423 32.7293 15 H Isotropic = 28.2746 Anisotropy = 9.0927 XX= 25.2476 YX= 0.2230 ZX= 0.1316 XY= 0.3323 YY= 29.3336 ZY= 3.9597 XZ= 0.1717 YZ= 5.0716 ZZ= 30.2426 Eigenvalues: 25.1394 25.3480 34.3364 16 H Isotropic = 29.2202 Anisotropy = 4.6189 XX= 28.6386 YX= 1.7141 ZX= -0.1833 XY= 1.9185 YY= 26.9874 ZY= -0.2953 XZ= 2.1525 YZ= -0.7049 ZZ= 32.0346 Eigenvalues: 25.6732 29.6879 32.2994 17 H Isotropic = 29.2575 Anisotropy = 3.3988 XX= 26.6029 YX= -0.0167 ZX= 0.4420 XY= 0.1451 YY= 29.7628 ZY= 1.0382 XZ= 0.9385 YZ= -0.6836 ZZ= 31.4069 Eigenvalues: 26.5053 29.7439 31.5234 18 H Isotropic = 28.8693 Anisotropy = 3.2063 XX= 28.7505 YX= -2.3759 ZX= 0.9374 XY= -2.4114 YY= 27.9472 ZY= -1.2799 XZ= -1.0149 YZ= -0.3127 ZZ= 29.9103 Eigenvalues: 25.8226 29.7786 31.0069 19 H Isotropic = 30.7785 Anisotropy = 19.3310 XX= 41.2890 YX= -5.2015 ZX= 1.1779 XY= -5.2198 YY= 31.3313 ZY= -2.1013 XZ= 1.9192 YZ= -0.2555 ZZ= 19.7153 Eigenvalues: 19.5432 29.1265 43.6659 20 H Isotropic = 30.8077 Anisotropy = 18.3431 XX= 37.9978 YX= 7.0738 ZX= -2.4075 XY= 6.4649 YY= 33.9271 ZY= 2.9574 XZ= -1.9200 YZ= 1.7246 ZZ= 20.4982 Eigenvalues: 19.4315 29.9551 43.0364 21 H Isotropic = 31.1414 Anisotropy = 16.2803 XX= 30.2210 YX= -1.3972 ZX= -2.1198 XY= -0.7582 YY= 29.0766 ZY= -9.6679 XZ= -0.8497 YZ= -10.4503 ZZ= 34.1266 Eigenvalues: 20.8967 30.5326 41.9950 22 H Isotropic = 33.1032 Anisotropy = 16.6854 XX= 30.7151 YX= -3.7465 ZX= 3.3299 XY= -3.9653 YY= 28.3658 ZY= -5.0108 XZ= 4.5940 YZ= -5.6687 ZZ= 40.2288 Eigenvalues: 25.1462 29.9366 44.2268 23 H Isotropic = 33.0111 Anisotropy = 15.9434 XX= 24.7507 YX= -0.1997 ZX= -0.1131 XY= -0.0738 YY= 35.7233 ZY= 7.3743 XZ= -0.5237 YZ= 5.2979 ZZ= 38.5592 Eigenvalues: 24.7434 30.6499 43.6400 24 H Isotropic = 31.2396 Anisotropy = 15.6039 XX= 30.6813 YX= 1.7925 ZX= 1.7722 XY= 1.2306 YY= 28.3839 ZY= -9.4688 XZ= -0.3410 YZ= -9.7644 ZZ= 34.6536 Eigenvalues: 21.1214 30.9553 41.6422 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 -- -19.15411 -19.12734 -19.12376 -19.11122 -19.10930 Alpha occ. eigenvalues -- -19.10504 -10.25077 -10.24382 -10.24114 -10.24049 Alpha occ. eigenvalues -- -10.23665 -10.23542 -1.10060 -1.07843 -1.06897 Alpha occ. eigenvalues -- -1.05300 -1.04754 -1.03518 -0.85136 -0.76736 Alpha occ. eigenvalues -- -0.75553 -0.66269 -0.65538 -0.61984 -0.57224 Alpha occ. eigenvalues -- -0.55466 -0.53990 -0.53835 -0.50949 -0.49639 Alpha occ. eigenvalues -- -0.48999 -0.47591 -0.45005 -0.43958 -0.42219 Alpha occ. eigenvalues -- -0.39973 -0.39413 -0.36302 -0.36259 -0.35302 Alpha occ. eigenvalues -- -0.34233 -0.32771 -0.31376 -0.30735 -0.29094 Alpha occ. eigenvalues -- -0.27498 -0.26425 -0.25392 Alpha virt. eigenvalues -- 0.05829 0.08924 0.09152 0.11305 0.12456 Alpha virt. eigenvalues -- 0.14947 0.16257 0.16916 0.17501 0.18183 Alpha virt. eigenvalues -- 0.19193 0.19853 0.21047 0.21710 0.23515 Alpha virt. eigenvalues -- 0.24782 0.25950 0.26935 0.27241 0.29330 Alpha virt. eigenvalues -- 0.30699 0.33342 0.37783 0.38108 0.66507 Alpha virt. eigenvalues -- 0.70914 0.72757 0.74966 0.75861 0.76791 Alpha virt. eigenvalues -- 0.78022 0.79399 0.81635 0.82844 0.83848 Alpha virt. eigenvalues -- 0.84747 0.87674 0.89395 0.89859 0.95130 Alpha virt. eigenvalues -- 0.97170 0.98050 1.01294 1.02470 1.03935 Alpha virt. eigenvalues -- 1.04898 1.05977 1.09526 1.11207 1.11925 Alpha virt. eigenvalues -- 1.12294 1.21315 1.29958 1.35743 1.40599 Alpha virt. eigenvalues -- 1.50820 1.52793 1.53595 1.58202 1.59526 Alpha virt. eigenvalues -- 1.60661 1.61546 1.64873 1.65004 1.66517 Alpha virt. eigenvalues -- 1.67693 1.68340 1.72050 1.73183 1.74318 Alpha virt. eigenvalues -- 1.77196 1.78112 1.80194 1.85421 1.87929 Alpha virt. eigenvalues -- 2.01666 2.03905 2.04866 2.07167 2.08209 Alpha virt. eigenvalues -- 2.10546 2.11510 2.12464 2.14383 2.16410 Alpha virt. eigenvalues -- 2.18432 2.19906 2.22947 2.25502 2.27843 Alpha virt. eigenvalues -- 2.29701 2.33374 2.37344 2.38646 2.40769 Alpha virt. eigenvalues -- 2.42843 2.46637 2.51249 2.53490 2.55273 Alpha virt. eigenvalues -- 2.61174 2.62653 2.64566 2.65496 2.65790 Alpha virt. eigenvalues -- 2.67674 2.74559 2.76327 2.79517 2.81296 Alpha virt. eigenvalues -- 2.82077 2.82448 2.83114 2.83837 3.18491 Alpha virt. eigenvalues -- 3.29113 3.33406 3.37936 3.39770 3.42751 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.034916 2 C 0.061334 3 C -0.019874 4 C 0.059005 5 C 0.075381 6 C 0.076561 7 O -0.493168 8 O -0.474576 9 O -0.481741 10 O -0.451164 11 O -0.467045 12 O -0.465925 13 H 0.186156 14 H 0.123831 15 H 0.217720 16 H 0.164295 17 H 0.135356 18 H 0.159241 19 H 0.271885 20 H 0.266528 21 H 0.258434 22 H 0.250772 23 H 0.260008 24 H 0.252071 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.221071 2 C 0.185164 3 C 0.197846 4 C 0.223300 5 C 0.210738 6 C 0.235802 7 O -0.221283 8 O -0.208048 9 O -0.223307 10 O -0.200392 11 O -0.207037 12 O -0.213854 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): = 2014.4288 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3707 Y= -1.1861 Z= -0.0868 Tot= 2.6523 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H12O6\MILO\17-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\myo_inositol_3437\\0,1 \C,0,-0.2591488071,-1.5294484654,-0.1984892812\C,0,1.0533338369,-0.869 6238922,0.2328140706\C,0,-1.4503290171,-0.5989879295,0.0468958155\C,0, -1.2438688936,0.8003650231,-0.5610470847\C,0,1.2734907359,0.4777330348 ,-0.4549852057\C,0,0.1109945872,1.4373458983,-0.1493828785\O,0,2.16380 6301,-1.6981887166,-0.0755938863\O,0,2.4838458487,1.0647122579,-0.0188 092094\O,0,-0.4207444203,-2.7786146872,0.4654498867\O,0,0.2879237464,2 .7118680008,-0.7297091871\O,0,-1.736479831,-0.5082609436,1.4594736887\ O,0,-2.345228329,1.6319388356,-0.2590075725\H,0,-0.1911099345,-1.75607 1428,-1.2697052341\H,0,1.026548751,-0.6892155341,1.324320152\H,0,-2.35 84488389,-1.0406108601,-0.3726981783\H,0,-1.2362092536,0.6930737189,-1 .6559109248\H,0,1.3039689641,0.2987398243,-1.5473937452\H,0,0.10955179 49,1.6357210712,0.9315505987\H,0,1.9394536882,-2.5841568798,0.25813105 59\H,0,3.152256485,0.3601101891,-0.0706888681\H,0,-0.8812084444,-2.574 8147145,1.299841459\H,0,0.3298164053,2.6032569464,-1.693873561\H,0,-0. 9835894073,-0.0815258075,1.9016901045\H,0,-2.5828513888,1.4435534849,0 .6654747643\\Version=IA64L-G03RevC.02\State=1-A\HF=-682.7263551\RMSD=4 .136e-09\Dipole=-0.0500187,-1.0225889,0.2017938\PG=C01 [X(C6H12O6)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 1 minutes 19.1 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 18:15:21 2007.