Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31518.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31519. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------ D_galacturonic_acid_3627 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7829 -0.9005 0.5229 C 0.7763 -0.877 0.4811 O -1.276 0.4556 0.4101 C -1.3646 -1.5532 1.6856 C 1.2842 -0.1591 -0.7984 O 1.2716 -0.2098 1.6448 C -0.8883 1.1813 -0.7788 O -2.5795 -1.6293 1.8217 O -0.6974 -2.0779 2.5672 C 0.6534 1.2503 -0.9452 O 2.7082 -0.0721 -0.7937 O -1.4189 2.5008 -0.7027 O 1.003 1.809 -2.2105 H -1.1435 -1.4752 -0.3379 H 1.1611 -1.9009 0.4896 H 1.0136 -0.7615 -1.6713 H 2.2481 -0.2447 1.5794 H -1.3357 0.7077 -1.6573 H -2.9241 -2.0421 2.5205 H 1.0662 1.9057 -0.1725 H 3.0228 -0.9987 -0.7275 H -2.3928 2.3915 -0.7011 H 0.5952 2.7002 -2.2258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5599 estimate D2E/DX2 ! ! R2 R(1,3) 1.4474 estimate D2E/DX2 ! ! R3 R(1,4) 1.4547 estimate D2E/DX2 ! ! R4 R(1,14) 1.096 estimate D2E/DX2 ! ! R5 R(2,5) 1.5526 estimate D2E/DX2 ! ! R6 R(2,6) 1.4299 estimate D2E/DX2 ! ! R7 R(2,15) 1.0939 estimate D2E/DX2 ! ! R8 R(3,7) 1.4458 estimate D2E/DX2 ! ! R9 R(4,8) 1.2249 estimate D2E/DX2 ! ! R10 R(4,9) 1.2238 estimate D2E/DX2 ! ! R11 R(5,10) 1.5511 estimate D2E/DX2 ! ! R12 R(5,11) 1.4267 estimate D2E/DX2 ! ! R13 R(5,16) 1.0946 estimate D2E/DX2 ! ! R14 R(6,17) 0.9793 estimate D2E/DX2 ! ! R15 R(7,10) 1.5522 estimate D2E/DX2 ! ! R16 R(7,12) 1.4242 estimate D2E/DX2 ! ! R17 R(7,18) 1.0937 estimate D2E/DX2 ! ! R18 R(8,19) 0.8817 estimate D2E/DX2 ! ! R19 R(10,13) 1.4267 estimate D2E/DX2 ! ! R20 R(10,20) 1.0941 estimate D2E/DX2 ! ! R21 R(11,21) 0.9808 estimate D2E/DX2 ! ! R22 R(12,22) 0.98 estimate D2E/DX2 ! ! R23 R(13,23) 0.9802 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.9246 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.3314 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.4033 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2697 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.5411 estimate D2E/DX2 ! ! A6 A(4,1,14) 105.1233 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.8566 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3563 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.713 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.9755 estimate D2E/DX2 ! ! A11 A(5,2,15) 108.914 estimate D2E/DX2 ! ! A12 A(6,2,15) 107.9739 estimate D2E/DX2 ! ! A13 A(1,3,7) 116.2957 estimate D2E/DX2 ! ! A14 A(1,4,8) 120.8836 estimate D2E/DX2 ! ! A15 A(1,4,9) 123.3758 estimate D2E/DX2 ! ! A16 A(8,4,9) 115.7261 estimate D2E/DX2 ! ! A17 A(2,5,10) 111.4146 estimate D2E/DX2 ! ! A18 A(2,5,11) 110.6102 estimate D2E/DX2 ! ! A19 A(2,5,16) 108.7759 estimate D2E/DX2 ! ! A20 A(10,5,11) 110.5378 estimate D2E/DX2 ! ! A21 A(10,5,16) 108.909 estimate D2E/DX2 ! ! A22 A(11,5,16) 106.4363 estimate D2E/DX2 ! ! A23 A(2,6,17) 105.927 estimate D2E/DX2 ! ! A24 A(3,7,10) 112.1358 estimate D2E/DX2 ! ! A25 A(3,7,12) 108.7344 estimate D2E/DX2 ! ! A26 A(3,7,18) 109.4784 estimate D2E/DX2 ! ! A27 A(10,7,12) 109.547 estimate D2E/DX2 ! ! A28 A(10,7,18) 109.8427 estimate D2E/DX2 ! ! A29 A(12,7,18) 106.9596 estimate D2E/DX2 ! ! A30 A(4,8,19) 120.3169 estimate D2E/DX2 ! ! A31 A(5,10,7) 110.6952 estimate D2E/DX2 ! ! A32 A(5,10,13) 109.8845 estimate D2E/DX2 ! ! A33 A(5,10,20) 108.9072 estimate D2E/DX2 ! ! A34 A(7,10,13) 110.8474 estimate D2E/DX2 ! ! A35 A(7,10,20) 109.0061 estimate D2E/DX2 ! ! A36 A(13,10,20) 107.417 estimate D2E/DX2 ! ! A37 A(5,11,21) 105.2347 estimate D2E/DX2 ! ! A38 A(7,12,22) 105.4851 estimate D2E/DX2 ! ! A39 A(10,13,23) 105.5426 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -55.437 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 65.9836 estimate D2E/DX2 ! ! D3 D(3,1,2,15) -175.7674 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 179.9874 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -58.592 estimate D2E/DX2 ! ! D6 D(4,1,2,15) 59.6571 estimate D2E/DX2 ! ! D7 D(14,1,2,5) 62.4901 estimate D2E/DX2 ! ! D8 D(14,1,2,6) -176.0893 estimate D2E/DX2 ! ! D9 D(14,1,2,15) -57.8402 estimate D2E/DX2 ! ! D10 D(2,1,3,7) 58.6437 estimate D2E/DX2 ! ! D11 D(4,1,3,7) -173.855 estimate D2E/DX2 ! ! D12 D(14,1,3,7) -59.1964 estimate D2E/DX2 ! ! D13 D(2,1,4,8) 179.9844 estimate D2E/DX2 ! ! D14 D(2,1,4,9) -1.4582 estimate D2E/DX2 ! ! D15 D(3,1,4,8) 56.113 estimate D2E/DX2 ! ! D16 D(3,1,4,9) -125.3297 estimate D2E/DX2 ! ! D17 D(14,1,4,8) -60.6915 estimate D2E/DX2 ! ! D18 D(14,1,4,9) 117.8659 estimate D2E/DX2 ! ! D19 D(1,2,5,10) 53.2715 estimate D2E/DX2 ! ! D20 D(1,2,5,11) 176.6455 estimate D2E/DX2 ! ! D21 D(1,2,5,16) -66.7942 estimate D2E/DX2 ! ! D22 D(6,2,5,10) -67.7843 estimate D2E/DX2 ! ! D23 D(6,2,5,11) 55.5898 estimate D2E/DX2 ! ! D24 D(6,2,5,16) 172.1501 estimate D2E/DX2 ! ! D25 D(15,2,5,10) 174.0759 estimate D2E/DX2 ! ! D26 D(15,2,5,11) -62.55 estimate D2E/DX2 ! ! D27 D(15,2,5,16) 54.0103 estimate D2E/DX2 ! ! D28 D(1,2,6,17) 178.5338 estimate D2E/DX2 ! ! D29 D(5,2,6,17) -59.5143 estimate D2E/DX2 ! ! D30 D(15,2,6,17) 59.2046 estimate D2E/DX2 ! ! D31 D(1,3,7,10) -56.7516 estimate D2E/DX2 ! ! D32 D(1,3,7,12) -178.0418 estimate D2E/DX2 ! ! D33 D(1,3,7,18) 65.4278 estimate D2E/DX2 ! ! D34 D(1,4,8,19) 178.6533 estimate D2E/DX2 ! ! D35 D(9,4,8,19) -0.0094 estimate D2E/DX2 ! ! D36 D(2,5,10,7) -49.7366 estimate D2E/DX2 ! ! D37 D(2,5,10,13) -172.5008 estimate D2E/DX2 ! ! D38 D(2,5,10,20) 70.0902 estimate D2E/DX2 ! ! D39 D(11,5,10,7) -173.1519 estimate D2E/DX2 ! ! D40 D(11,5,10,13) 64.0839 estimate D2E/DX2 ! ! D41 D(11,5,10,20) -53.3251 estimate D2E/DX2 ! ! D42 D(16,5,10,7) 70.2504 estimate D2E/DX2 ! ! D43 D(16,5,10,13) -52.5137 estimate D2E/DX2 ! ! D44 D(16,5,10,20) -169.9227 estimate D2E/DX2 ! ! D45 D(2,5,11,21) 57.8901 estimate D2E/DX2 ! ! D46 D(10,5,11,21) -178.2303 estimate D2E/DX2 ! ! D47 D(16,5,11,21) -60.11 estimate D2E/DX2 ! ! D48 D(3,7,10,5) 49.912 estimate D2E/DX2 ! ! D49 D(3,7,10,13) 172.1147 estimate D2E/DX2 ! ! D50 D(3,7,10,20) -69.8555 estimate D2E/DX2 ! ! D51 D(12,7,10,5) 170.7338 estimate D2E/DX2 ! ! D52 D(12,7,10,13) -67.0635 estimate D2E/DX2 ! ! D53 D(12,7,10,20) 50.9663 estimate D2E/DX2 ! ! D54 D(18,7,10,5) -72.0598 estimate D2E/DX2 ! ! D55 D(18,7,10,13) 50.1429 estimate D2E/DX2 ! ! D56 D(18,7,10,20) 168.1727 estimate D2E/DX2 ! ! D57 D(3,7,12,22) -63.3363 estimate D2E/DX2 ! ! D58 D(10,7,12,22) 173.8008 estimate D2E/DX2 ! ! D59 D(18,7,12,22) 54.7982 estimate D2E/DX2 ! ! D60 D(5,10,13,23) -178.5324 estimate D2E/DX2 ! ! D61 D(7,10,13,23) 58.7933 estimate D2E/DX2 ! ! D62 D(20,10,13,23) -60.199 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 134 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559937 0.000000 3 O 1.447370 2.448019 0.000000 4 C 1.454738 2.547846 2.381182 0.000000 5 C 2.562891 1.552567 2.897059 3.889719 0.000000 6 O 2.440634 1.429922 2.908179 2.959044 2.443758 7 C 2.457524 2.931696 1.445834 3.711822 2.552805 8 O 2.333624 3.691146 2.835231 1.224866 4.894343 9 O 2.360666 2.822369 3.377348 1.223799 4.351528 10 C 2.973923 2.564145 2.488166 4.342009 1.551086 11 O 3.821971 2.450554 4.195408 4.992823 1.426663 12 O 3.670890 4.198788 2.332721 4.705512 3.793544 13 O 4.242912 3.809291 3.727342 5.664761 2.438548 14 H 1.096033 2.171229 2.074861 2.037037 2.799626 15 H 2.186560 1.093853 3.390998 2.816109 2.169785 16 H 2.839234 2.168520 3.325030 4.189439 1.094561 17 H 3.276160 1.942231 3.778487 3.843833 2.567170 18 H 2.764990 3.397731 2.083569 4.035776 2.890143 19 H 3.142991 4.382872 3.661766 1.835244 5.680720 20 H 3.431838 2.873091 2.815691 4.617934 2.168565 21 H 4.007056 2.553877 4.678547 5.037837 1.932016 22 H 3.863576 4.703603 2.495940 4.723790 4.476087 23 H 4.734929 4.489595 3.935427 6.101744 3.269218 6 7 8 9 10 6 O 0.000000 7 C 3.531878 0.000000 8 O 4.108192 4.185956 0.000000 9 O 2.866632 4.674884 2.073478 0.000000 10 C 3.036801 1.552188 5.138042 5.023796 0.000000 11 O 2.833560 3.808680 6.101226 5.188159 2.448244 12 O 4.482956 1.424222 4.977682 5.672504 2.432485 13 O 4.360165 2.453729 6.396472 6.389505 1.426657 14 H 3.371208 2.704905 2.598021 3.000310 3.320544 15 H 2.050979 3.912651 3.979993 2.793165 3.499496 16 H 3.371566 2.861512 5.085715 4.756607 2.168941 17 H 0.979310 4.175115 5.028076 3.607262 3.339416 18 H 4.306238 1.093721 4.371733 5.100333 2.181289 19 H 4.661338 5.041842 0.881745 2.227477 5.970719 20 H 2.796446 2.170812 5.455656 5.146388 1.094083 21 H 3.052355 4.477916 6.187232 5.085234 3.274057 22 H 5.069303 1.932393 4.750390 5.790656 3.262094 23 H 4.889495 2.569365 6.723507 6.890131 1.935338 11 12 13 14 15 11 O 0.000000 12 O 4.864263 0.000000 13 O 2.907502 2.935583 0.000000 14 H 4.124565 4.002187 4.347420 0.000000 15 H 2.717515 5.239556 4.591176 2.485389 0.000000 16 H 2.029070 4.183042 2.626465 2.634465 2.447341 17 H 2.423445 5.117875 4.486792 4.085721 2.261024 18 H 4.207971 2.033074 2.643560 2.557892 4.200950 19 H 6.825513 5.769973 7.255029 3.415020 4.564357 20 H 2.644569 2.609785 2.041271 4.042353 3.864917 21 H 0.980787 5.654716 3.763251 4.211519 2.400255 22 H 5.665519 0.980015 3.761523 4.079710 5.698480 23 H 3.768465 2.533020 0.980190 4.901144 5.372500 16 17 18 19 20 16 H 0.000000 17 H 3.515412 0.000000 18 H 2.770912 4.922084 0.000000 19 H 5.892080 5.555895 5.247707 0.000000 20 H 3.059922 3.015006 3.067403 6.225742 0.000000 21 H 2.232467 2.547639 4.772091 6.855932 3.545680 22 H 4.741968 5.804152 2.206119 5.506160 3.532719 23 H 3.530708 5.087638 2.832247 7.576427 2.251469 21 22 23 21 H 0.000000 22 H 6.389278 0.000000 23 H 4.671189 3.368701 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072864 0.114977 -0.494943 2 6 0 -0.318481 -1.209884 -0.164711 3 8 0 -0.415822 1.211151 0.184451 4 6 0 -2.495431 0.113646 -0.190696 5 6 0 1.186321 -1.094702 -0.529083 6 8 0 -0.462954 -1.503199 1.227327 7 6 0 0.978853 1.418973 -0.135121 8 8 0 -3.186028 1.101381 -0.409217 9 8 0 -3.085188 -0.856266 0.266625 10 6 0 1.834623 0.151243 0.129091 11 8 0 1.886028 -2.280044 -0.153926 12 8 0 1.472211 2.499281 0.650971 13 8 0 3.162830 0.323786 -0.362281 14 1 0 -1.011714 0.287871 -1.575525 15 1 0 -0.758233 -2.035899 -0.731132 16 1 0 1.280101 -1.010713 -1.616381 17 1 0 0.005839 -2.350498 1.373495 18 1 0 1.072248 1.718189 -1.182963 19 1 0 -4.050946 1.086382 -0.238435 20 1 0 1.903592 -0.013497 1.208499 21 1 0 1.434056 -3.008053 -0.631071 22 1 0 0.960819 3.285192 0.365922 23 1 0 3.517494 1.106789 0.108775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1901808 0.6110273 0.4435822 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 915.1024669324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.125346031 A.U. after 14 cycles Convg = 0.7255D-08 -V/T = 2.0081 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20165 -19.17304 -19.16830 -19.16373 -19.14699 Alpha occ. eigenvalues -- -19.14334 -19.11525 -10.31735 -10.29981 -10.26938 Alpha occ. eigenvalues -- -10.25390 -10.25173 -10.24464 -1.17117 -1.07173 Alpha occ. eigenvalues -- -1.04177 -1.02294 -1.01101 -1.00550 -1.00066 Alpha occ. eigenvalues -- -0.79573 -0.77523 -0.71573 -0.66100 -0.64303 Alpha occ. eigenvalues -- -0.58547 -0.54887 -0.53929 -0.53093 -0.51971 Alpha occ. eigenvalues -- -0.50271 -0.49555 -0.48036 -0.46463 -0.45312 Alpha occ. eigenvalues -- -0.44286 -0.42351 -0.40929 -0.38974 -0.37710 Alpha occ. eigenvalues -- -0.36617 -0.35414 -0.33683 -0.33135 -0.31057 Alpha occ. eigenvalues -- -0.30678 -0.29330 -0.28475 -0.27053 -0.25793 Alpha occ. eigenvalues -- -0.25253 Alpha virt. eigenvalues -- 0.00047 0.04465 0.05955 0.07869 0.08862 Alpha virt. eigenvalues -- 0.10328 0.10386 0.12911 0.14207 0.15282 Alpha virt. eigenvalues -- 0.16221 0.16637 0.18043 0.19054 0.20099 Alpha virt. eigenvalues -- 0.22320 0.23558 0.24836 0.27680 0.27787 Alpha virt. eigenvalues -- 0.30752 0.31766 0.39037 0.41481 0.51695 Alpha virt. eigenvalues -- 0.53100 0.53605 0.55817 0.57099 0.58423 Alpha virt. eigenvalues -- 0.59620 0.61437 0.62312 0.64303 0.64544 Alpha virt. eigenvalues -- 0.67027 0.68500 0.69017 0.70231 0.73160 Alpha virt. eigenvalues -- 0.74567 0.77376 0.78951 0.79788 0.80519 Alpha virt. eigenvalues -- 0.82187 0.84560 0.84916 0.85477 0.87469 Alpha virt. eigenvalues -- 0.88050 0.88798 0.89516 0.90453 0.92503 Alpha virt. eigenvalues -- 0.95027 0.95828 0.97165 0.97742 1.00737 Alpha virt. eigenvalues -- 1.00939 1.01664 1.03761 1.06697 1.08537 Alpha virt. eigenvalues -- 1.09833 1.11737 1.13795 1.18611 1.20043 Alpha virt. eigenvalues -- 1.22176 1.23447 1.25706 1.26772 1.29703 Alpha virt. eigenvalues -- 1.30867 1.33042 1.35347 1.39991 1.41034 Alpha virt. eigenvalues -- 1.43282 1.45688 1.51595 1.53064 1.55694 Alpha virt. eigenvalues -- 1.60353 1.61396 1.62327 1.63795 1.66146 Alpha virt. eigenvalues -- 1.68612 1.69492 1.70905 1.75152 1.75496 Alpha virt. eigenvalues -- 1.76604 1.78471 1.79616 1.80858 1.82714 Alpha virt. eigenvalues -- 1.84162 1.86384 1.87719 1.89021 1.91271 Alpha virt. eigenvalues -- 1.93579 1.94858 1.96196 1.97500 2.02125 Alpha virt. eigenvalues -- 2.03607 2.07157 2.08108 2.09999 2.10529 Alpha virt. eigenvalues -- 2.11468 2.13956 2.14809 2.16418 2.19837 Alpha virt. eigenvalues -- 2.22563 2.27070 2.28407 2.31451 2.35624 Alpha virt. eigenvalues -- 2.38240 2.40964 2.41713 2.46961 2.48342 Alpha virt. eigenvalues -- 2.49486 2.50923 2.53321 2.58252 2.60645 Alpha virt. eigenvalues -- 2.61918 2.65383 2.66878 2.68221 2.72985 Alpha virt. eigenvalues -- 2.78703 2.83069 2.87915 2.91109 2.92550 Alpha virt. eigenvalues -- 2.94335 2.95082 3.00640 3.05330 3.12758 Alpha virt. eigenvalues -- 3.20242 3.71889 3.79437 3.80952 3.90808 Alpha virt. eigenvalues -- 3.92047 4.03353 4.21817 4.30370 4.32695 Alpha virt. eigenvalues -- 4.42426 4.59312 4.64697 4.71310 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.064934 2 C 0.099043 3 O -0.508019 4 C 0.537665 5 C 0.104658 6 O -0.606215 7 C 0.336800 8 O -0.474139 9 O -0.483222 10 C 0.117923 11 O -0.620412 12 O -0.623335 13 O -0.633557 14 H 0.147358 15 H 0.123936 16 H 0.121662 17 H 0.396054 18 H 0.115891 19 H 0.418290 20 H 0.161382 21 H 0.390820 22 H 0.408600 23 H 0.403882 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.212292 2 C 0.222979 3 O -0.508019 4 C 0.537665 5 C 0.226321 6 O -0.210161 7 C 0.452690 8 O -0.055849 9 O -0.483222 10 C 0.279305 11 O -0.229592 12 O -0.214735 13 O -0.229675 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2447.6024 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1635 Y= 1.3976 Z= -3.1311 Tot= 3.6209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.143719122 RMS 0.019011276 Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00461 0.00494 0.01187 0.01296 0.01339 Eigenvalues --- 0.01339 0.01365 0.01371 0.01955 0.02796 Eigenvalues --- 0.03009 0.04008 0.04410 0.04512 0.04708 Eigenvalues --- 0.04932 0.05145 0.05425 0.06036 0.06113 Eigenvalues --- 0.06666 0.07026 0.07206 0.08551 0.09300 Eigenvalues --- 0.11295 0.11641 0.14634 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16751 0.17510 Eigenvalues --- 0.19357 0.19415 0.20452 0.24997 0.25000 Eigenvalues --- 0.25730 0.26784 0.26956 0.27238 0.34125 Eigenvalues --- 0.34291 0.34345 0.34371 0.34386 0.37176 Eigenvalues --- 0.37618 0.37631 0.41001 0.41473 0.41473 Eigenvalues --- 0.41831 0.51232 0.51348 0.51382 0.51519 Eigenvalues --- 0.76385 0.93259 0.937201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.059D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.947D-01. Angle between NR and scaled steps= 51.57 degrees. Angle between quadratic step and forces= 26.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03730127 RMS(Int)= 0.00124676 Iteration 2 RMS(Cart)= 0.00200129 RMS(Int)= 0.00007727 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00007714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94785 -0.01628 0.00000 -0.03557 -0.03558 2.91227 R2 2.73513 -0.01363 0.00000 -0.02427 -0.02426 2.71088 R3 2.74906 0.03842 0.00000 0.06727 0.06727 2.81633 R4 2.07120 0.00744 0.00000 0.01387 0.01387 2.08507 R5 2.93393 -0.00987 0.00000 -0.01969 -0.01973 2.91420 R6 2.70216 -0.00845 0.00000 -0.01398 -0.01398 2.68818 R7 2.06708 0.00560 0.00000 0.01041 0.01041 2.07749 R8 2.73223 -0.01680 0.00000 -0.02995 -0.02991 2.70232 R9 2.31466 0.14372 0.00000 0.12749 0.12749 2.44215 R10 2.31265 0.01797 0.00000 0.01588 0.01588 2.32852 R11 2.93113 -0.01878 0.00000 -0.03891 -0.03892 2.89221 R12 2.69600 0.00058 0.00000 0.00094 0.00094 2.69695 R13 2.06842 0.00574 0.00000 0.01068 0.01068 2.07911 R14 1.85063 -0.00821 0.00000 -0.01156 -0.01156 1.83907 R15 2.93321 -0.01449 0.00000 -0.03060 -0.03059 2.90262 R16 2.69139 -0.01904 0.00000 -0.03106 -0.03106 2.66033 R17 2.06683 0.00661 0.00000 0.01227 0.01227 2.07911 R18 1.66626 0.11338 0.00000 0.11827 0.11827 1.78453 R19 2.69599 -0.00392 0.00000 -0.00643 -0.00643 2.68956 R20 2.06752 0.00251 0.00000 0.00467 0.00467 2.07219 R21 1.85342 -0.00856 0.00000 -0.01210 -0.01210 1.84131 R22 1.85196 -0.00849 0.00000 -0.01198 -0.01198 1.83998 R23 1.85229 -0.00841 0.00000 -0.01187 -0.01187 1.84042 A1 1.90109 0.00602 0.00000 0.01551 0.01549 1.91658 A2 2.01291 -0.00178 0.00000 -0.00533 -0.00533 2.00758 A3 1.89199 -0.00196 0.00000 -0.00506 -0.00506 1.88694 A4 1.92457 -0.00627 0.00000 -0.01746 -0.01743 1.90714 A5 1.89440 0.00034 0.00000 0.00129 0.00131 1.89571 A6 1.83475 0.00366 0.00000 0.01118 0.01119 1.84594 A7 1.93481 -0.00407 0.00000 -0.01037 -0.01040 1.92441 A8 1.90863 -0.00135 0.00000 -0.00521 -0.00523 1.90339 A9 1.91485 0.00070 0.00000 -0.00048 -0.00049 1.91436 A10 1.91943 0.00146 0.00000 0.00108 0.00101 1.92044 A11 1.90091 -0.00020 0.00000 -0.00096 -0.00101 1.89990 A12 1.88450 0.00367 0.00000 0.01668 0.01669 1.90119 A13 2.02974 -0.01042 0.00000 -0.02989 -0.02975 1.99999 A14 2.10982 -0.04450 0.00000 -0.10010 -0.10013 2.00969 A15 2.15331 -0.01030 0.00000 -0.02319 -0.02321 2.13011 A16 2.01980 0.05474 0.00000 0.12305 0.12301 2.14281 A17 1.94455 -0.00039 0.00000 -0.00260 -0.00264 1.94191 A18 1.93051 0.00049 0.00000 -0.00090 -0.00098 1.92953 A19 1.89850 0.00049 0.00000 0.00389 0.00385 1.90234 A20 1.92925 -0.00330 0.00000 -0.01215 -0.01216 1.91708 A21 1.90082 -0.00183 0.00000 -0.00620 -0.00616 1.89466 A22 1.85766 0.00479 0.00000 0.01910 0.01907 1.87674 A23 1.84877 -0.00070 0.00000 -0.00198 -0.00198 1.84679 A24 1.95714 0.00611 0.00000 0.01306 0.01305 1.97019 A25 1.89777 -0.00309 0.00000 -0.00966 -0.00969 1.88809 A26 1.91076 -0.00059 0.00000 -0.00039 -0.00040 1.91036 A27 1.91196 -0.00836 0.00000 -0.02430 -0.02431 1.88765 A28 1.91712 -0.00213 0.00000 -0.00457 -0.00453 1.91259 A29 1.86680 0.00814 0.00000 0.02646 0.02647 1.89327 A30 2.09993 -0.03255 0.00000 -0.09175 -0.09175 2.00818 A31 1.93200 -0.00234 0.00000 -0.00533 -0.00535 1.92664 A32 1.91785 -0.00267 0.00000 -0.00872 -0.00880 1.90905 A33 1.90079 0.00175 0.00000 0.00308 0.00308 1.90387 A34 1.93465 0.00016 0.00000 -0.00380 -0.00389 1.93076 A35 1.90252 -0.00131 0.00000 -0.00421 -0.00422 1.89830 A36 1.87478 0.00468 0.00000 0.01990 0.01993 1.89471 A37 1.83669 0.00545 0.00000 0.01536 0.01536 1.85206 A38 1.84106 0.00375 0.00000 0.01058 0.01058 1.85164 A39 1.84207 0.00040 0.00000 0.00114 0.00114 1.84320 D1 -0.96756 -0.00440 0.00000 -0.01447 -0.01450 -0.98206 D2 1.15163 -0.00609 0.00000 -0.02324 -0.02324 1.12839 D3 -3.06772 -0.00201 0.00000 -0.00634 -0.00637 -3.07409 D4 3.14137 0.00040 0.00000 0.00018 0.00019 3.14156 D5 -1.02262 -0.00129 0.00000 -0.00859 -0.00855 -1.03117 D6 1.04121 0.00279 0.00000 0.00831 0.00832 1.04954 D7 1.09066 -0.00174 0.00000 -0.00712 -0.00713 1.08353 D8 -3.07334 -0.00343 0.00000 -0.01589 -0.01587 -3.08920 D9 -1.00950 0.00064 0.00000 0.00101 0.00101 -1.00850 D10 1.02353 0.00208 0.00000 0.00764 0.00774 1.03127 D11 -3.03434 -0.00032 0.00000 -0.00040 -0.00042 -3.03476 D12 -1.03317 0.00086 0.00000 0.00427 0.00428 -1.02889 D13 3.14132 -0.00015 0.00000 -0.00335 -0.00346 3.13786 D14 -0.02545 -0.00235 0.00000 -0.01402 -0.01383 -0.03928 D15 0.97936 -0.00175 0.00000 -0.00584 -0.00605 0.97331 D16 -2.18742 -0.00395 0.00000 -0.01651 -0.01642 -2.20383 D17 -1.05927 -0.00109 0.00000 -0.00496 -0.00509 -1.06436 D18 2.05715 -0.00329 0.00000 -0.01563 -0.01546 2.04168 D19 0.92976 -0.00011 0.00000 0.00206 0.00205 0.93182 D20 3.08305 -0.00428 0.00000 -0.01606 -0.01607 3.06697 D21 -1.16578 0.00209 0.00000 0.00883 0.00883 -1.15695 D22 -1.18306 0.00328 0.00000 0.01465 0.01465 -1.16841 D23 0.97022 -0.00089 0.00000 -0.00347 -0.00348 0.96675 D24 3.00459 0.00547 0.00000 0.02142 0.02142 3.02601 D25 3.03820 -0.00191 0.00000 -0.00565 -0.00564 3.03256 D26 -1.09170 -0.00608 0.00000 -0.02377 -0.02377 -1.11547 D27 0.94266 0.00028 0.00000 0.00112 0.00114 0.94379 D28 3.11600 0.00455 0.00000 0.01756 0.01756 3.13356 D29 -1.03872 -0.00045 0.00000 0.00200 0.00197 -1.03675 D30 1.03332 0.00232 0.00000 0.01134 0.01137 1.04468 D31 -0.99050 -0.00145 0.00000 -0.00630 -0.00634 -0.99685 D32 -3.10742 0.00723 0.00000 0.02242 0.02244 -3.08498 D33 1.14193 -0.00045 0.00000 -0.00360 -0.00355 1.13838 D34 3.11809 -0.00072 0.00000 -0.00290 -0.00334 3.11475 D35 -0.00016 0.00209 0.00000 0.00872 0.00916 0.00899 D36 -0.86807 -0.00023 0.00000 -0.00468 -0.00465 -0.87272 D37 -3.01071 0.00297 0.00000 0.00966 0.00965 -3.00105 D38 1.22331 -0.00218 0.00000 -0.01118 -0.01116 1.21214 D39 -3.02207 0.00178 0.00000 0.00702 0.00702 -3.01505 D40 1.11848 0.00498 0.00000 0.02136 0.02133 1.13980 D41 -0.93070 -0.00016 0.00000 0.00052 0.00051 -0.93019 D42 1.22610 -0.00106 0.00000 -0.00550 -0.00549 1.22061 D43 -0.91654 0.00214 0.00000 0.00883 0.00881 -0.90773 D44 -2.96571 -0.00300 0.00000 -0.01201 -0.01201 -2.97772 D45 1.01037 0.00373 0.00000 0.01738 0.01739 1.02777 D46 -3.11071 0.00124 0.00000 0.00486 0.00492 -3.10579 D47 -1.04912 0.00009 0.00000 0.00208 0.00201 -1.04710 D48 0.87113 0.00556 0.00000 0.01878 0.01883 0.88996 D49 3.00397 0.00067 0.00000 0.00142 0.00146 3.00543 D50 -1.21921 0.00568 0.00000 0.02092 0.02094 -1.19827 D51 2.97987 -0.00006 0.00000 -0.00151 -0.00153 2.97834 D52 -1.17048 -0.00496 0.00000 -0.01887 -0.01889 -1.18937 D53 0.88953 0.00006 0.00000 0.00063 0.00058 0.89011 D54 -1.25768 0.00366 0.00000 0.01362 0.01365 -1.24403 D55 0.87516 -0.00124 0.00000 -0.00373 -0.00371 0.87145 D56 2.93517 0.00377 0.00000 0.01576 0.01576 2.95093 D57 -1.10543 -0.00042 0.00000 -0.00382 -0.00366 -1.10909 D58 3.03340 -0.00070 0.00000 0.00162 0.00136 3.03476 D59 0.95641 0.00172 0.00000 0.00512 0.00522 0.96163 D60 -3.11598 -0.00262 0.00000 -0.00830 -0.00827 -3.12425 D61 1.02614 0.00207 0.00000 0.00696 0.00695 1.03308 D62 -1.05067 0.00071 0.00000 0.00212 0.00210 -1.04857 Item Value Threshold Converged? Maximum Force 0.143719 0.002500 NO RMS Force 0.019011 0.001667 NO Maximum Displacement 0.164748 0.010000 NO RMS Displacement 0.037386 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541108 0.000000 3 O 1.434534 2.435472 0.000000 4 C 1.490339 2.557207 2.385413 0.000000 5 C 2.529655 1.542128 2.882092 3.891548 0.000000 6 O 2.414566 1.422524 2.878285 2.951974 2.429962 7 C 2.410421 2.892812 1.430004 3.696701 2.517872 8 O 2.351189 3.718803 2.781149 1.292328 4.880830 9 O 2.384997 2.818540 3.383758 1.232200 4.338886 10 C 2.930240 2.536226 2.472337 4.332372 1.530489 11 O 3.790693 2.441381 4.174272 4.993260 1.427162 12 O 3.613357 4.137463 2.298466 4.676698 3.731477 13 O 4.189018 3.775321 3.703117 5.646990 2.411169 14 H 1.103374 2.156334 2.070238 2.081362 2.760363 15 H 2.173704 1.099361 3.380720 2.822062 2.163935 16 H 2.808344 2.166377 3.309145 4.194270 1.100215 17 H 3.244447 1.930075 3.742673 3.833343 2.550576 18 H 2.715154 3.354709 2.074478 4.018012 2.849842 19 H 3.204312 4.449331 3.663553 1.896238 5.717649 20 H 3.386322 2.843902 2.791963 4.599317 2.154587 21 H 3.999657 2.564697 4.674174 5.061270 1.938602 22 H 3.824991 4.656789 2.469659 4.707851 4.426024 23 H 4.679893 4.453402 3.909275 6.081741 3.237644 6 7 8 9 10 6 O 0.000000 7 C 3.482943 0.000000 8 O 4.146195 4.101269 0.000000 9 O 2.857192 4.655994 2.216407 0.000000 10 C 3.001162 1.536002 5.086901 5.004162 0.000000 11 O 2.818955 3.769923 6.106538 5.170618 2.421136 12 O 4.405321 1.407786 4.874212 5.642710 2.385089 13 O 4.325321 2.434143 6.321481 6.362315 1.423256 14 H 3.352573 2.656088 2.600612 3.032733 3.272975 15 H 2.060787 3.875344 4.026953 2.780979 3.475834 16 H 3.366132 2.822446 5.058397 4.748579 2.150489 17 H 0.973192 4.119296 5.067851 3.589527 3.296395 18 H 4.258961 1.100216 4.266098 5.077219 2.168556 19 H 4.732679 5.018410 0.944334 2.366263 5.975893 20 H 2.753967 2.155306 5.410932 5.119369 1.096553 21 H 3.055449 4.447486 6.230971 5.087047 3.249280 22 H 5.000516 1.920874 4.641236 5.777737 3.220276 23 H 4.852146 2.553763 6.635348 6.864959 1.928735 11 12 13 14 15 11 O 0.000000 12 O 4.789560 0.000000 13 O 2.878335 2.892683 0.000000 14 H 4.091789 3.948337 4.279681 0.000000 15 H 2.719948 5.182482 4.557930 2.469081 0.000000 16 H 2.047709 4.121247 2.588960 2.585667 2.445841 17 H 2.406361 5.028754 4.446768 4.060363 2.271488 18 H 4.168765 2.043050 2.619256 2.490693 4.152139 19 H 6.878377 5.725903 7.240394 3.468055 4.642708 20 H 2.616511 2.556560 2.054639 3.999334 3.843421 21 H 0.974382 5.588637 3.726620 4.203148 2.424107 22 H 5.602186 0.973677 3.715663 4.048559 5.656760 23 H 3.731875 2.497506 0.973908 4.832245 5.337496 16 17 18 19 20 16 H 0.000000 17 H 3.512107 0.000000 18 H 2.713989 4.868255 0.000000 19 H 5.917931 5.630218 5.206396 0.000000 20 H 3.050947 2.963850 3.059790 6.232244 0.000000 21 H 2.260863 2.546807 4.738687 6.943539 3.517484 22 H 4.692396 5.724287 2.225529 5.454912 3.479228 23 H 3.487221 5.043727 2.814008 7.549737 2.264076 21 22 23 21 H 0.000000 22 H 6.339339 0.000000 23 H 4.628289 3.320786 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052352 0.091125 -0.486774 2 6 0 -0.293272 -1.212083 -0.169817 3 8 0 -0.439632 1.190434 0.201690 4 6 0 -2.509009 0.064558 -0.172844 5 6 0 1.197605 -1.064080 -0.535247 6 8 0 -0.428756 -1.503186 1.215996 7 6 0 0.935183 1.406586 -0.127054 8 8 0 -3.147026 1.157716 -0.433713 9 8 0 -3.064844 -0.943544 0.266582 10 6 0 1.811607 0.171168 0.127748 11 8 0 1.925307 -2.230896 -0.153432 12 8 0 1.417865 2.459417 0.673212 13 8 0 3.125629 0.375431 -0.379479 14 1 0 -0.983028 0.273022 -1.572841 15 1 0 -0.721182 -2.040790 -0.751823 16 1 0 1.290066 -0.958174 -1.626443 17 1 0 0.058504 -2.332939 1.361562 18 1 0 1.016940 1.705337 -1.182772 19 1 0 -4.074060 1.132023 -0.255629 20 1 0 1.877303 0.002263 1.209221 21 1 0 1.512415 -2.974673 -0.628549 22 1 0 0.908278 3.248578 0.417098 23 1 0 3.467839 1.158729 0.087248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1998723 0.6194557 0.4498743 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 917.9200994691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.161654005 A.U. after 13 cycles Convg = 0.3899D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.043709152 RMS 0.006516443 Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00464 0.00498 0.01185 0.01296 0.01339 Eigenvalues --- 0.01339 0.01365 0.01371 0.02039 0.02815 Eigenvalues --- 0.03083 0.04008 0.04511 0.04574 0.04743 Eigenvalues --- 0.04981 0.05258 0.05441 0.06091 0.06204 Eigenvalues --- 0.06608 0.06942 0.07133 0.08553 0.09243 Eigenvalues --- 0.11126 0.11576 0.14474 0.15513 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16622 0.17408 Eigenvalues --- 0.19284 0.19414 0.20330 0.24340 0.25668 Eigenvalues --- 0.26690 0.26766 0.27143 0.29785 0.34141 Eigenvalues --- 0.34293 0.34337 0.34349 0.34378 0.36685 Eigenvalues --- 0.37295 0.37563 0.40986 0.41469 0.41473 Eigenvalues --- 0.41792 0.51209 0.51335 0.51373 0.51515 Eigenvalues --- 0.70326 0.85243 1.007981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.46127 -0.46127 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.05362717 RMS(Int)= 0.00182164 Iteration 2 RMS(Cart)= 0.00205823 RMS(Int)= 0.00016188 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00016185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91227 -0.00680 -0.00867 -0.00927 -0.01810 2.89417 R2 2.71088 -0.00610 -0.00591 -0.00648 -0.01243 2.69845 R3 2.81633 0.01873 0.01639 0.01669 0.03308 2.84941 R4 2.08507 0.00265 0.00338 0.00134 0.00472 2.08980 R5 2.91420 -0.00316 -0.00481 -0.00099 -0.00583 2.90837 R6 2.68818 -0.00337 -0.00341 -0.00198 -0.00539 2.68280 R7 2.07749 0.00253 0.00254 0.00220 0.00473 2.08222 R8 2.70232 -0.00682 -0.00729 -0.00458 -0.01184 2.69048 R9 2.44215 0.04371 0.03106 0.00458 0.03564 2.47779 R10 2.32852 -0.02311 0.00387 -0.02297 -0.01910 2.30942 R11 2.89221 -0.00715 -0.00948 -0.00267 -0.01210 2.88011 R12 2.69695 0.00031 0.00023 0.00029 0.00052 2.69747 R13 2.07911 0.00223 0.00260 0.00143 0.00403 2.08314 R14 1.83907 -0.00242 -0.00282 -0.00029 -0.00311 1.83596 R15 2.90262 -0.00443 -0.00745 0.00162 -0.00567 2.89695 R16 2.66033 -0.00704 -0.00757 -0.00335 -0.01092 2.64941 R17 2.07911 0.00359 0.00299 0.00395 0.00694 2.08605 R18 1.78453 0.02867 0.02882 -0.00168 0.02714 1.81167 R19 2.68956 -0.00159 -0.00157 -0.00096 -0.00252 2.68704 R20 2.07219 0.00099 0.00114 0.00067 0.00180 2.07399 R21 1.84131 -0.00287 -0.00295 -0.00082 -0.00376 1.83755 R22 1.83998 -0.00269 -0.00292 -0.00058 -0.00350 1.83648 R23 1.84042 -0.00262 -0.00289 -0.00051 -0.00340 1.83702 A1 1.91658 0.00324 0.00377 -0.00327 -0.00013 1.91645 A2 2.00758 -0.00130 -0.00130 -0.00025 -0.00127 2.00631 A3 1.88694 -0.00058 -0.00123 0.00129 0.00013 1.88707 A4 1.90714 -0.00316 -0.00425 0.00004 -0.00400 1.90314 A5 1.89571 0.00039 0.00032 -0.00017 0.00037 1.89608 A6 1.84594 0.00144 0.00273 0.00261 0.00522 1.85117 A7 1.92441 -0.00216 -0.00253 -0.01890 -0.02202 1.90239 A8 1.90339 -0.00051 -0.00128 -0.00467 -0.00630 1.89709 A9 1.91436 -0.00018 -0.00012 -0.00283 -0.00269 1.91167 A10 1.92044 0.00021 0.00025 -0.00887 -0.00873 1.91171 A11 1.89990 -0.00014 -0.00025 0.00649 0.00619 1.90609 A12 1.90119 0.00285 0.00407 0.02939 0.03342 1.93460 A13 1.99999 -0.00489 -0.00725 -0.02508 -0.03244 1.96755 A14 2.00969 -0.01600 -0.02440 -0.01096 -0.03551 1.97419 A15 2.13011 0.00966 -0.00566 0.03854 0.03274 2.16284 A16 2.14281 0.00630 0.02997 -0.02846 0.00137 2.14418 A17 1.94191 -0.00079 -0.00064 -0.01946 -0.02048 1.92143 A18 1.92953 0.00004 -0.00024 -0.00720 -0.00801 1.92152 A19 1.90234 0.00069 0.00094 0.01364 0.01455 1.91690 A20 1.91708 -0.00177 -0.00296 -0.01232 -0.01543 1.90166 A21 1.89466 -0.00116 -0.00150 -0.00097 -0.00240 1.89226 A22 1.87674 0.00313 0.00465 0.02835 0.03299 1.90972 A23 1.84679 0.00087 -0.00048 0.00517 0.00469 1.85149 A24 1.97019 0.00232 0.00318 -0.00166 0.00138 1.97156 A25 1.88809 -0.00068 -0.00236 0.00370 0.00127 1.88935 A26 1.91036 -0.00045 -0.00010 -0.00895 -0.00905 1.90131 A27 1.88765 -0.00441 -0.00592 -0.00715 -0.01289 1.87476 A28 1.91259 -0.00133 -0.00110 -0.00697 -0.00813 1.90446 A29 1.89327 0.00469 0.00645 0.02246 0.02890 1.92217 A30 2.00818 -0.02251 -0.02236 -0.06331 -0.08567 1.92251 A31 1.92664 -0.00086 -0.00130 -0.00525 -0.00700 1.91964 A32 1.90905 -0.00137 -0.00214 -0.00296 -0.00520 1.90385 A33 1.90387 0.00074 0.00075 -0.00395 -0.00316 1.90071 A34 1.93076 -0.00079 -0.00095 -0.01005 -0.01101 1.91976 A35 1.89830 -0.00114 -0.00103 -0.00759 -0.00851 1.88979 A36 1.89471 0.00352 0.00486 0.03046 0.03531 1.93001 A37 1.85206 0.00334 0.00374 0.00851 0.01226 1.86431 A38 1.85164 0.00431 0.00258 0.01558 0.01816 1.86980 A39 1.84320 0.00081 0.00028 0.00334 0.00362 1.84682 D1 -0.98206 -0.00293 -0.00353 -0.05865 -0.06226 -1.04431 D2 1.12839 -0.00434 -0.00566 -0.08437 -0.09002 1.03837 D3 -3.07409 -0.00128 -0.00155 -0.05309 -0.05470 -3.12878 D4 3.14156 -0.00035 0.00005 -0.05590 -0.05590 3.08567 D5 -1.03117 -0.00177 -0.00208 -0.08162 -0.08366 -1.11483 D6 1.04954 0.00129 0.00203 -0.05033 -0.04834 1.00120 D7 1.08353 -0.00096 -0.00174 -0.05995 -0.06181 1.02172 D8 -3.08920 -0.00238 -0.00387 -0.08567 -0.08958 3.10440 D9 -1.00850 0.00068 0.00025 -0.05438 -0.05426 -1.06275 D10 1.03127 0.00174 0.00189 0.03801 0.03974 1.07101 D11 -3.03476 0.00012 -0.00010 0.03539 0.03519 -2.99957 D12 -1.02889 0.00036 0.00104 0.03842 0.03945 -0.98945 D13 3.13786 -0.00071 -0.00084 -0.05747 -0.05848 3.07939 D14 -0.03928 -0.00216 -0.00337 -0.08519 -0.08879 -0.12807 D15 0.97331 -0.00152 -0.00147 -0.05298 -0.05420 0.91911 D16 -2.20383 -0.00298 -0.00400 -0.08070 -0.08451 -2.28835 D17 -1.06436 -0.00119 -0.00124 -0.05420 -0.05543 -1.11979 D18 2.04168 -0.00265 -0.00377 -0.08191 -0.08574 1.95594 D19 0.93182 0.00026 0.00050 0.04425 0.04439 0.97621 D20 3.06697 -0.00251 -0.00392 0.01008 0.00610 3.07307 D21 -1.15695 0.00174 0.00215 0.04870 0.05081 -1.10614 D22 -1.16841 0.00214 0.00357 0.06781 0.07105 -1.09736 D23 0.96675 -0.00063 -0.00085 0.03363 0.03276 0.99951 D24 3.02601 0.00362 0.00522 0.07226 0.07747 3.10348 D25 3.03256 -0.00138 -0.00137 0.03328 0.03158 3.06414 D26 -1.11547 -0.00415 -0.00579 -0.00089 -0.00671 -1.12218 D27 0.94379 0.00010 0.00028 0.03773 0.03800 0.98179 D28 3.13356 0.00354 0.00428 0.10534 0.10986 -3.03976 D29 -1.03675 0.00068 0.00048 0.07355 0.07383 -0.96292 D30 1.04468 0.00237 0.00277 0.09411 0.09684 1.14152 D31 -0.99685 -0.00060 -0.00155 -0.01511 -0.01636 -1.01321 D32 -3.08498 0.00393 0.00547 -0.00763 -0.00198 -3.08696 D33 1.13838 -0.00105 -0.00086 -0.03168 -0.03230 1.10609 D34 3.11475 0.00002 -0.00081 -0.00333 -0.00402 3.11073 D35 0.00899 0.00142 0.00223 0.02309 0.02520 0.03420 D36 -0.87272 -0.00038 -0.00113 -0.02831 -0.02936 -0.90208 D37 -3.00105 0.00206 0.00235 -0.01043 -0.00796 -3.00901 D38 1.21214 -0.00184 -0.00272 -0.04327 -0.04587 1.16628 D39 -3.01505 0.00134 0.00171 0.00261 0.00414 -3.01091 D40 1.13980 0.00378 0.00520 0.02049 0.02554 1.16535 D41 -0.93019 -0.00012 0.00012 -0.01235 -0.01236 -0.94255 D42 1.22061 -0.00076 -0.00134 -0.02399 -0.02539 1.19522 D43 -0.90773 0.00169 0.00215 -0.00611 -0.00398 -0.91171 D44 -2.97772 -0.00222 -0.00293 -0.03895 -0.04189 -3.01961 D45 1.02777 0.00334 0.00424 0.09017 0.09444 1.12220 D46 -3.10579 0.00116 0.00120 0.05228 0.05359 -3.05220 D47 -1.04710 0.00061 0.00049 0.06068 0.06102 -0.98608 D48 0.88996 0.00269 0.00459 0.02071 0.02537 0.91533 D49 3.00543 -0.00013 0.00036 0.00684 0.00722 3.01265 D50 -1.19827 0.00300 0.00510 0.03343 0.03854 -1.15973 D51 2.97834 0.00031 -0.00037 0.01949 0.01919 2.99753 D52 -1.18937 -0.00251 -0.00460 0.00562 0.00104 -1.18833 D53 0.89011 0.00063 0.00014 0.03220 0.03235 0.92246 D54 -1.24403 0.00264 0.00333 0.03840 0.04184 -1.20219 D55 0.87145 -0.00018 -0.00090 0.02453 0.02369 0.89514 D56 2.95093 0.00296 0.00384 0.05112 0.05500 3.00593 D57 -1.10909 -0.00043 -0.00089 0.00560 0.00466 -1.10442 D58 3.03476 -0.00019 0.00033 0.00969 0.00991 3.04466 D59 0.96163 0.00126 0.00127 0.00950 0.01094 0.97257 D60 -3.12425 -0.00152 -0.00201 -0.00760 -0.00978 -3.13403 D61 1.03308 0.00098 0.00169 0.00743 0.00922 1.04230 D62 -1.04857 0.00066 0.00051 0.00382 0.00441 -1.04416 Item Value Threshold Converged? Maximum Force 0.043709 0.002500 NO RMS Force 0.006516 0.001667 NO Maximum Displacement 0.334419 0.010000 NO RMS Displacement 0.053552 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531530 0.000000 3 O 1.427958 2.422103 0.000000 4 C 1.507844 2.562747 2.391153 0.000000 5 C 2.499785 1.539041 2.879221 3.883429 0.000000 6 O 2.398943 1.419674 2.807490 2.989475 2.417684 7 C 2.374312 2.867447 1.423739 3.682780 2.504027 8 O 2.354773 3.721119 2.737503 1.311187 4.854260 9 O 2.413258 2.864611 3.421029 1.222093 4.370654 10 C 2.895354 2.510562 2.465783 4.325803 1.524086 11 O 3.762779 2.432245 4.162465 4.989380 1.427437 12 O 3.583275 4.103624 2.289759 4.675596 3.708357 13 O 4.144684 3.752841 3.688762 5.627863 2.400356 14 H 1.105872 2.149905 2.066717 2.102230 2.696972 15 H 2.165179 1.101865 3.369803 2.801337 2.167661 16 H 2.764454 2.175976 3.293601 4.160136 1.102350 17 H 3.228279 1.929651 3.649951 3.888082 2.506709 18 H 2.653067 3.312747 2.065354 3.967609 2.810210 19 H 3.196286 4.429754 3.632815 1.872010 5.681185 20 H 3.335506 2.790305 2.762331 4.580180 2.147356 21 H 4.010809 2.606742 4.693379 5.098689 1.945837 22 H 3.814796 4.639700 2.473092 4.717123 4.416001 23 H 4.638172 4.428381 3.895058 6.067352 3.227752 6 7 8 9 10 6 O 0.000000 7 C 3.397249 0.000000 8 O 4.156259 4.036340 0.000000 9 O 3.014163 4.677777 2.225143 0.000000 10 C 2.920633 1.532999 5.041708 5.047358 0.000000 11 O 2.813945 3.750181 6.089936 5.218296 2.402895 12 O 4.298698 1.402007 4.811986 5.687192 2.366916 13 O 4.254266 2.421278 6.257967 6.389653 1.421921 14 H 3.342048 2.597537 2.624604 3.032610 3.209385 15 H 2.083947 3.859989 4.033319 2.762531 3.461557 16 H 3.367390 2.794030 5.006413 4.735068 2.144685 17 H 0.971548 3.989232 5.096406 3.778539 3.150434 18 H 4.172911 1.103888 4.172500 5.040103 2.162659 19 H 4.733048 4.970845 0.958695 2.308140 5.935916 20 H 2.629184 2.147070 5.352397 5.168272 1.097508 21 H 3.135985 4.439524 6.264313 5.171161 3.236331 22 H 4.905967 1.926855 4.583717 5.820107 3.211894 23 H 4.767080 2.545566 6.567438 6.902240 1.928801 11 12 13 14 15 11 O 0.000000 12 O 4.754916 0.000000 13 O 2.865800 2.861574 0.000000 14 H 4.036887 3.897287 4.195493 0.000000 15 H 2.718754 5.157178 4.551273 2.481127 0.000000 16 H 2.073421 4.083294 2.577016 2.496466 2.477361 17 H 2.365942 4.858788 4.309357 4.050115 2.337039 18 H 4.132042 2.061447 2.607274 2.391268 4.120158 19 H 6.847737 5.692506 7.185842 3.483983 4.610984 20 H 2.596972 2.543087 2.079326 3.930357 3.796480 21 H 0.972390 5.565772 3.693903 4.179268 2.475841 22 H 5.579480 0.971826 3.691092 4.027653 5.649960 23 H 3.716316 2.468915 0.972109 4.752820 5.327067 16 17 18 19 20 16 H 0.000000 17 H 3.507673 0.000000 18 H 2.649761 4.747831 0.000000 19 H 5.855878 5.655287 5.130660 0.000000 20 H 3.048183 2.753708 3.056098 6.178188 0.000000 21 H 2.277221 2.636969 4.699258 6.958852 3.509292 22 H 4.667941 5.574967 2.264964 5.431509 3.464265 23 H 3.472232 4.883118 2.817760 7.497720 2.293555 21 22 23 21 H 0.000000 22 H 6.332283 0.000000 23 H 4.596764 3.292540 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037470 0.065433 -0.464424 2 6 0 -0.278370 -1.220195 -0.123089 3 8 0 -0.455353 1.169622 0.229095 4 6 0 -2.516648 0.026862 -0.174358 5 6 0 1.192950 -1.060441 -0.545393 6 8 0 -0.349484 -1.432056 1.278885 7 6 0 0.903364 1.392400 -0.133248 8 8 0 -3.117253 1.168372 -0.409817 9 8 0 -3.117206 -0.978636 0.174662 10 6 0 1.796880 0.172133 0.117080 11 8 0 1.942775 -2.210791 -0.155480 12 8 0 1.399954 2.443863 0.649981 13 8 0 3.093413 0.400480 -0.420246 14 1 0 -0.943420 0.241941 -1.552061 15 1 0 -0.722847 -2.066820 -0.670605 16 1 0 1.256657 -0.934706 -1.638694 17 1 0 0.218439 -2.198171 1.464455 18 1 0 0.949449 1.660872 -1.202999 19 1 0 -4.057082 1.088660 -0.238169 20 1 0 1.852407 0.002536 1.199983 21 1 0 1.585032 -2.963091 -0.657084 22 1 0 0.887426 3.237452 0.421997 23 1 0 3.434931 1.187352 0.037131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2131668 0.6208488 0.4538375 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 920.6052300356 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.170424856 A.U. after 12 cycles Convg = 0.7672D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029323386 RMS 0.003689991 Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00484 0.00589 0.01146 0.01249 0.01319 Eigenvalues --- 0.01339 0.01350 0.01371 0.02074 0.02824 Eigenvalues --- 0.03213 0.04006 0.04649 0.04808 0.04917 Eigenvalues --- 0.05067 0.05399 0.05463 0.06167 0.06418 Eigenvalues --- 0.06630 0.06820 0.06933 0.08563 0.09151 Eigenvalues --- 0.10700 0.11348 0.14195 0.14968 0.16000 Eigenvalues --- 0.16000 0.16008 0.16131 0.16270 0.17154 Eigenvalues --- 0.19161 0.19575 0.20134 0.24947 0.25637 Eigenvalues --- 0.26699 0.27088 0.27822 0.29748 0.34142 Eigenvalues --- 0.34288 0.34319 0.34361 0.34411 0.36361 Eigenvalues --- 0.37270 0.37658 0.40991 0.41457 0.41480 Eigenvalues --- 0.41699 0.51195 0.51338 0.51371 0.51610 Eigenvalues --- 0.65602 0.83820 1.008581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.79396 -0.79396 Cosine: 0.949 > 0.500 Length: 1.052 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.07826889 RMS(Int)= 0.00378218 Iteration 2 RMS(Cart)= 0.00485149 RMS(Int)= 0.00031559 Iteration 3 RMS(Cart)= 0.00002722 RMS(Int)= 0.00031500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89417 -0.00224 -0.00931 0.00204 -0.00730 2.88687 R2 2.69845 -0.00282 -0.00640 -0.00671 -0.01318 2.68526 R3 2.84941 0.00824 0.01702 0.01394 0.03096 2.88038 R4 2.08980 0.00089 0.00243 0.00101 0.00344 2.09323 R5 2.90837 0.00012 -0.00300 0.01162 0.00843 2.91680 R6 2.68280 -0.00360 -0.00277 -0.00828 -0.01106 2.67174 R7 2.08222 0.00080 0.00244 0.00092 0.00336 2.08558 R8 2.69048 -0.00147 -0.00609 -0.00561 -0.01151 2.67897 R9 2.47779 0.02932 0.01834 0.02877 0.04711 2.52490 R10 2.30942 -0.01321 -0.00983 -0.01181 -0.02164 2.28778 R11 2.88011 -0.00082 -0.00623 0.00627 0.00011 2.88021 R12 2.69747 -0.00010 0.00027 -0.00043 -0.00017 2.69730 R13 2.08314 0.00023 0.00208 -0.00087 0.00121 2.08435 R14 1.83596 0.00022 -0.00160 0.00156 -0.00004 1.83592 R15 2.89695 0.00013 -0.00292 0.00004 -0.00283 2.89411 R16 2.64941 -0.00429 -0.00562 -0.00794 -0.01356 2.63585 R17 2.08605 0.00181 0.00357 0.00370 0.00727 2.09332 R18 1.81167 0.01534 0.01397 0.01646 0.03043 1.84210 R19 2.68704 -0.00181 -0.00130 -0.00419 -0.00549 2.68155 R20 2.07399 -0.00006 0.00093 -0.00095 -0.00002 2.07397 R21 1.83755 -0.00123 -0.00194 -0.00155 -0.00349 1.83406 R22 1.83648 -0.00103 -0.00180 -0.00118 -0.00298 1.83351 R23 1.83702 -0.00090 -0.00175 -0.00089 -0.00264 1.83437 A1 1.91645 0.00240 -0.00007 0.02367 0.02260 1.93905 A2 2.00631 -0.00322 -0.00065 -0.02526 -0.02542 1.98089 A3 1.88707 0.00027 0.00007 0.00191 0.00173 1.88880 A4 1.90314 -0.00043 -0.00206 -0.00522 -0.00667 1.89647 A5 1.89608 -0.00013 0.00019 0.00794 0.00810 1.90417 A6 1.85117 0.00118 0.00269 -0.00234 0.00015 1.85132 A7 1.90239 -0.00113 -0.01133 0.02898 0.01629 1.91868 A8 1.89709 -0.00064 -0.00324 -0.00007 -0.00321 1.89388 A9 1.91167 0.00034 -0.00139 -0.01457 -0.01563 1.89603 A10 1.91171 0.00125 -0.00449 0.01080 0.00642 1.91814 A11 1.90609 0.00019 0.00319 -0.00516 -0.00151 1.90458 A12 1.93460 -0.00003 0.01720 -0.01910 -0.00219 1.93241 A13 1.96755 -0.00243 -0.01669 -0.01524 -0.03293 1.93463 A14 1.97419 -0.00663 -0.01827 -0.01102 -0.02950 1.94468 A15 2.16284 0.00147 0.01685 0.00229 0.01892 2.18176 A16 2.14418 0.00517 0.00071 0.01150 0.01199 2.15618 A17 1.92143 -0.00019 -0.01054 0.01829 0.00653 1.92797 A18 1.92152 0.00001 -0.00412 -0.00866 -0.01260 1.90892 A19 1.91690 0.00024 0.00749 0.00259 0.01008 1.92697 A20 1.90166 -0.00055 -0.00794 -0.01275 -0.02062 1.88104 A21 1.89226 -0.00085 -0.00124 -0.00361 -0.00449 1.88777 A22 1.90972 0.00133 0.01698 0.00408 0.02091 1.93064 A23 1.85149 -0.00140 0.00241 -0.01089 -0.00847 1.84301 A24 1.97156 0.00075 0.00071 -0.00754 -0.00776 1.96381 A25 1.88935 0.00013 0.00065 0.00579 0.00652 1.89587 A26 1.90131 -0.00011 -0.00466 0.00002 -0.00449 1.89682 A27 1.87476 -0.00212 -0.00663 -0.00563 -0.01177 1.86299 A28 1.90446 -0.00035 -0.00419 0.00059 -0.00355 1.90091 A29 1.92217 0.00175 0.01487 0.00713 0.02188 1.94405 A30 1.92251 -0.01043 -0.04408 -0.03800 -0.08208 1.84043 A31 1.91964 -0.00057 -0.00360 0.00501 0.00048 1.92012 A32 1.90385 -0.00051 -0.00267 -0.00077 -0.00338 1.90048 A33 1.90071 0.00061 -0.00163 0.00054 -0.00092 1.89979 A34 1.91976 -0.00015 -0.00566 -0.00451 -0.00969 1.91006 A35 1.88979 -0.00068 -0.00438 -0.00706 -0.01142 1.87837 A36 1.93001 0.00131 0.01817 0.00688 0.02492 1.95493 A37 1.86431 0.00180 0.00631 0.00723 0.01354 1.87785 A38 1.86980 0.00199 0.00934 0.00812 0.01747 1.88727 A39 1.84682 0.00041 0.00186 0.00188 0.00374 1.85056 D1 -1.04431 -0.00118 -0.03204 0.07452 0.04265 -1.00166 D2 1.03837 -0.00071 -0.04633 0.10437 0.05813 1.09650 D3 -3.12878 -0.00094 -0.02815 0.07204 0.04417 -3.08461 D4 3.08567 -0.00014 -0.02876 0.08128 0.05261 3.13828 D5 -1.11483 0.00033 -0.04305 0.11113 0.06809 -1.04674 D6 1.00120 0.00010 -0.02487 0.07880 0.05413 1.05533 D7 1.02172 0.00018 -0.03181 0.09861 0.06672 1.08844 D8 3.10440 0.00065 -0.04610 0.12846 0.08220 -3.09658 D9 -1.06275 0.00042 -0.02792 0.09613 0.06824 -0.99451 D10 1.07101 0.00137 0.02045 0.00076 0.02083 1.09184 D11 -2.99957 -0.00135 0.01811 -0.01851 -0.00058 -3.00015 D12 -0.98945 -0.00025 0.02030 -0.01980 0.00037 -0.98908 D13 3.07939 -0.00111 -0.03009 -0.08497 -0.11520 2.96419 D14 -0.12807 -0.00073 -0.04569 -0.03841 -0.08429 -0.21236 D15 0.91911 -0.00160 -0.02789 -0.09375 -0.12146 0.79765 D16 -2.28835 -0.00122 -0.04349 -0.04719 -0.09055 -2.37889 D17 -1.11979 -0.00186 -0.02852 -0.09919 -0.12768 -1.24747 D18 1.95594 -0.00149 -0.04412 -0.05263 -0.09677 1.85917 D19 0.97621 -0.00095 0.02284 -0.10320 -0.08042 0.89579 D20 3.07307 -0.00174 0.00314 -0.11289 -0.10967 2.96341 D21 -1.10614 0.00007 0.02615 -0.11168 -0.08533 -1.19147 D22 -1.09736 -0.00023 0.03656 -0.12668 -0.09026 -1.18762 D23 0.99951 -0.00102 0.01686 -0.13638 -0.11950 0.88000 D24 3.10348 0.00079 0.03987 -0.13516 -0.09517 3.00831 D25 3.06414 -0.00109 0.01625 -0.10666 -0.09063 2.97351 D26 -1.12218 -0.00189 -0.00345 -0.11636 -0.11987 -1.24206 D27 0.98179 -0.00008 0.01955 -0.11514 -0.09554 0.88625 D28 -3.03976 0.00189 0.05654 0.06408 0.12118 -2.91857 D29 -0.96292 0.00087 0.03799 0.10544 0.14284 -0.82008 D30 1.14152 0.00190 0.04983 0.09389 0.14374 1.28526 D31 -1.01321 -0.00060 -0.00842 -0.05596 -0.06394 -1.07716 D32 -3.08696 0.00150 -0.00102 -0.04821 -0.04891 -3.13587 D33 1.10609 -0.00062 -0.01662 -0.06019 -0.07659 1.02950 D34 3.11073 0.00052 -0.00207 0.02948 0.02748 3.13821 D35 0.03420 0.00030 0.01297 -0.01613 -0.00323 0.03097 D36 -0.90208 0.00032 -0.01511 0.04720 0.03272 -0.86936 D37 -3.00901 0.00117 -0.00410 0.05013 0.04643 -2.96258 D38 1.16628 -0.00048 -0.02360 0.04188 0.01861 1.18488 D39 -3.01091 0.00077 0.00213 0.05460 0.05700 -2.95391 D40 1.16535 0.00162 0.01315 0.05753 0.07070 1.23605 D41 -0.94255 -0.00003 -0.00636 0.04928 0.04288 -0.89967 D42 1.19522 -0.00003 -0.01306 0.05906 0.04619 1.24141 D43 -0.91171 0.00083 -0.00205 0.06199 0.05990 -0.85182 D44 -3.01961 -0.00082 -0.02156 0.05375 0.03207 -2.98754 D45 1.12220 0.00181 0.04860 0.06531 0.11408 1.23629 D46 -3.05220 0.00124 0.02758 0.07443 0.10192 -2.95028 D47 -0.98608 0.00066 0.03140 0.06496 0.09627 -0.88982 D48 0.91533 0.00123 0.01306 0.03710 0.05008 0.96541 D49 3.01265 0.00015 0.00372 0.03647 0.04015 3.05280 D50 -1.15973 0.00123 0.01983 0.03777 0.05767 -1.10206 D51 2.99753 0.00044 0.00987 0.03605 0.04590 3.04342 D52 -1.18833 -0.00065 0.00053 0.03542 0.03597 -1.15236 D53 0.92246 0.00043 0.01665 0.03672 0.05349 0.97595 D54 -1.20219 0.00111 0.02153 0.04167 0.06329 -1.13890 D55 0.89514 0.00003 0.01219 0.04103 0.05336 0.94850 D56 3.00593 0.00111 0.02831 0.04234 0.07088 3.07681 D57 -1.10442 -0.00024 0.00240 0.00466 0.00657 -1.09785 D58 3.04466 0.00004 0.00510 0.01367 0.01903 3.06369 D59 0.97257 0.00073 0.00563 0.01230 0.01816 0.99073 D60 -3.13403 -0.00081 -0.00503 -0.00387 -0.00925 3.13991 D61 1.04230 0.00031 0.00474 -0.00676 -0.00183 1.04047 D62 -1.04416 0.00042 0.00227 0.00053 0.00296 -1.04120 Item Value Threshold Converged? Maximum Force 0.029323 0.002500 NO RMS Force 0.003690 0.001667 NO Maximum Displacement 0.301336 0.010000 NO RMS Displacement 0.078707 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527665 0.000000 3 O 1.420981 2.432251 0.000000 4 C 1.524229 2.552209 2.393408 0.000000 5 C 2.514726 1.543502 2.893252 3.898722 0.000000 6 O 2.388334 1.413824 2.849909 2.924753 2.422180 7 C 2.337227 2.858978 1.417647 3.667714 2.503264 8 O 2.365614 3.716387 2.665714 1.336119 4.875292 9 O 2.430242 2.868179 3.445730 1.210643 4.385944 10 C 2.878167 2.520003 2.453196 4.315383 1.524143 11 O 3.757974 2.425149 4.133472 4.969156 1.427348 12 O 3.554192 4.114391 2.284371 4.672230 3.697165 13 O 4.122088 3.752489 3.671779 5.617088 2.395197 14 H 1.107691 2.149169 2.067923 2.117814 2.749019 15 H 2.151567 1.103640 3.367555 2.792251 2.171772 16 H 2.833512 2.187751 3.359091 4.241899 1.102989 17 H 3.206864 1.918692 3.637956 3.853098 2.443571 18 H 2.572626 3.240290 2.059789 3.920493 2.776957 19 H 3.193073 4.394759 3.575475 1.851843 5.681262 20 H 3.299246 2.808531 2.713590 4.536772 2.146724 21 H 4.078297 2.660184 4.724197 5.169076 1.953638 22 H 3.792715 4.651746 2.479325 4.721582 4.417502 23 H 4.606445 4.432514 3.868432 6.047500 3.224167 6 7 8 9 10 6 O 0.000000 7 C 3.462753 0.000000 8 O 4.071791 3.970680 0.000000 9 O 2.971436 4.678307 2.244624 0.000000 10 C 2.988049 1.531499 4.990543 5.058058 0.000000 11 O 2.746007 3.732547 6.071595 5.205194 2.385090 12 O 4.416302 1.394831 4.715321 5.719380 2.349831 13 O 4.315786 2.409474 6.216451 6.391638 1.419015 14 H 3.334451 2.561558 2.686269 3.015669 3.217788 15 H 2.078696 3.824447 4.057690 2.764450 3.464957 16 H 3.371228 2.813477 5.132452 4.786311 2.141863 17 H 0.971529 3.978633 5.032333 3.794552 3.131406 18 H 4.175707 1.107738 4.129592 4.977804 2.161577 19 H 4.598898 4.919514 0.974795 2.265951 5.880010 20 H 2.719129 2.137225 5.233378 5.171366 1.097499 21 H 3.115273 4.440907 6.356246 5.246545 3.221415 22 H 5.014322 1.931138 4.491299 5.852998 3.204410 23 H 4.851601 2.533515 6.492614 6.905297 1.927844 11 12 13 14 15 11 O 0.000000 12 O 4.719084 0.000000 13 O 2.881655 2.812251 0.000000 14 H 4.096562 3.849289 4.197655 0.000000 15 H 2.766103 5.143389 4.538692 2.441213 0.000000 16 H 2.088695 4.072329 2.542425 2.614024 2.456699 17 H 2.223954 4.890112 4.286231 4.035652 2.379766 18 H 4.112139 2.073516 2.614739 2.294951 3.995061 19 H 6.797300 5.624174 7.144305 3.531638 4.602157 20 H 2.554858 2.538717 2.094130 3.921064 3.829877 21 H 0.970544 5.544909 3.663576 4.296547 2.594365 22 H 5.555439 0.970250 3.656079 3.980724 5.631813 23 H 3.722156 2.413838 0.970709 4.736968 5.318164 16 17 18 19 20 16 H 0.000000 17 H 3.440428 0.000000 18 H 2.635104 4.685330 0.000000 19 H 5.965127 5.552467 5.102807 0.000000 20 H 3.044354 2.762785 3.053019 6.049500 0.000000 21 H 2.273181 2.558252 4.674718 7.020918 3.489495 22 H 4.683069 5.604621 2.298829 5.377748 3.454011 23 H 3.442850 4.881323 2.839786 7.429869 2.312939 21 22 23 21 H 0.000000 22 H 6.329772 0.000000 23 H 4.564975 3.247412 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016987 0.088297 -0.485183 2 6 0 -0.285336 -1.219699 -0.189222 3 8 0 -0.445223 1.169307 0.238480 4 6 0 -2.509319 0.032332 -0.180083 5 6 0 1.212806 -1.073511 -0.530686 6 8 0 -0.438964 -1.519193 1.183950 7 6 0 0.901259 1.381128 -0.151191 8 8 0 -3.066043 1.245324 -0.242719 9 8 0 -3.133090 -0.978722 0.053015 10 6 0 1.792361 0.168943 0.135224 11 8 0 1.924491 -2.206498 -0.033525 12 8 0 1.417740 2.443636 0.590345 13 8 0 3.091693 0.404757 -0.384133 14 1 0 -0.933337 0.294046 -1.570379 15 1 0 -0.722441 -2.017476 -0.814133 16 1 0 1.351086 -0.975605 -1.620584 17 1 0 0.199309 -2.227671 1.369782 18 1 0 0.926520 1.596696 -1.237458 19 1 0 -4.009429 1.108898 -0.038665 20 1 0 1.805374 0.015465 1.221861 21 1 0 1.679401 -2.969962 -0.580342 22 1 0 0.910814 3.240813 0.369167 23 1 0 3.419156 1.200972 0.064292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2154885 0.6295527 0.4526009 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.0679944357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.174895975 A.U. after 13 cycles Convg = 0.4746D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011446962 RMS 0.001270872 Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.99D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00484 0.00643 0.00873 0.01284 0.01318 Eigenvalues --- 0.01340 0.01349 0.01371 0.02192 0.02860 Eigenvalues --- 0.03307 0.04010 0.04719 0.04863 0.04905 Eigenvalues --- 0.05135 0.05506 0.05602 0.06204 0.06444 Eigenvalues --- 0.06582 0.06811 0.07022 0.08459 0.09052 Eigenvalues --- 0.10751 0.11456 0.14074 0.15877 0.16000 Eigenvalues --- 0.16006 0.16033 0.16215 0.17038 0.17441 Eigenvalues --- 0.19177 0.19595 0.20432 0.25331 0.25671 Eigenvalues --- 0.26782 0.27057 0.27968 0.30173 0.34147 Eigenvalues --- 0.34247 0.34356 0.34390 0.34476 0.36481 Eigenvalues --- 0.37250 0.38114 0.40979 0.41431 0.41500 Eigenvalues --- 0.41864 0.51246 0.51356 0.51383 0.51730 Eigenvalues --- 0.65808 0.82958 1.009931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.936 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.27461 -0.27461 Cosine: 0.936 > 0.500 Length: 1.069 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05695619 RMS(Int)= 0.00437343 Iteration 2 RMS(Cart)= 0.00433489 RMS(Int)= 0.00014550 Iteration 3 RMS(Cart)= 0.00001969 RMS(Int)= 0.00014463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014463 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88687 0.00092 -0.00201 0.00329 0.00129 2.88816 R2 2.68526 -0.00036 -0.00362 -0.00278 -0.00642 2.67884 R3 2.88038 0.00206 0.00850 0.01058 0.01908 2.89946 R4 2.09323 -0.00000 0.00094 0.00022 0.00116 2.09439 R5 2.91680 0.00029 0.00232 0.00039 0.00268 2.91947 R6 2.67174 -0.00089 -0.00304 -0.00470 -0.00774 2.66400 R7 2.08558 0.00029 0.00092 0.00132 0.00224 2.08782 R8 2.67897 0.00179 -0.00316 0.00710 0.00397 2.68293 R9 2.52490 0.01145 0.01294 0.02334 0.03627 2.56117 R10 2.28778 -0.00198 -0.00594 -0.00594 -0.01188 2.27591 R11 2.88021 0.00080 0.00003 0.00508 0.00512 2.88534 R12 2.69730 0.00091 -0.00005 0.00272 0.00267 2.69997 R13 2.08435 -0.00123 0.00033 -0.00475 -0.00442 2.07993 R14 1.83592 0.00145 -0.00001 0.00389 0.00388 1.83980 R15 2.89411 0.00160 -0.00078 0.00955 0.00877 2.90288 R16 2.63585 -0.00019 -0.00372 -0.00248 -0.00621 2.62964 R17 2.09332 0.00005 0.00200 0.00112 0.00311 2.09644 R18 1.84210 0.00168 0.00836 0.00729 0.01564 1.85774 R19 2.68155 -0.00093 -0.00151 -0.00383 -0.00534 2.67621 R20 2.07397 0.00042 -0.00000 0.00137 0.00136 2.07533 R21 1.83406 0.00054 -0.00096 0.00092 -0.00003 1.83403 R22 1.83351 0.00036 -0.00082 0.00057 -0.00025 1.83326 R23 1.83437 0.00041 -0.00073 0.00075 0.00003 1.83440 A1 1.93905 -0.00048 0.00621 -0.00440 0.00161 1.94065 A2 1.98089 -0.00083 -0.00698 -0.00987 -0.01675 1.96414 A3 1.88880 0.00025 0.00047 0.00112 0.00147 1.89027 A4 1.89647 0.00116 -0.00183 0.01220 0.01052 1.90698 A5 1.90417 0.00001 0.00222 0.00321 0.00540 1.90957 A6 1.85132 -0.00008 0.00004 -0.00182 -0.00189 1.84943 A7 1.91868 0.00052 0.00447 -0.00702 -0.00286 1.91581 A8 1.89388 0.00050 -0.00088 0.00117 0.00028 1.89416 A9 1.89603 -0.00050 -0.00429 0.00045 -0.00378 1.89225 A10 1.91814 -0.00152 0.00176 -0.01477 -0.01296 1.90517 A11 1.90458 0.00009 -0.00042 0.00525 0.00498 1.90956 A12 1.93241 0.00094 -0.00060 0.01494 0.01429 1.94670 A13 1.93463 0.00087 -0.00904 0.00279 -0.00655 1.92808 A14 1.94468 0.00076 -0.00810 0.00099 -0.00789 1.93679 A15 2.18176 -0.00037 0.00520 -0.00082 0.00359 2.18535 A16 2.15618 -0.00044 0.00329 -0.00267 -0.00015 2.15603 A17 1.92797 0.00017 0.00179 -0.00195 -0.00042 1.92754 A18 1.90892 -0.00055 -0.00346 -0.00120 -0.00455 1.90437 A19 1.92697 0.00019 0.00277 0.00014 0.00291 1.92989 A20 1.88104 0.00066 -0.00566 0.00791 0.00229 1.88334 A21 1.88777 -0.00022 -0.00123 -0.00060 -0.00177 1.88601 A22 1.93064 -0.00023 0.00574 -0.00414 0.00157 1.93220 A23 1.84301 -0.00051 -0.00233 -0.00627 -0.00860 1.83441 A24 1.96381 -0.00079 -0.00213 -0.00216 -0.00455 1.95926 A25 1.89587 0.00061 0.00179 0.00563 0.00746 1.90333 A26 1.89682 -0.00002 -0.00123 -0.00168 -0.00289 1.89393 A27 1.86299 0.00015 -0.00323 0.00192 -0.00118 1.86181 A28 1.90091 0.00042 -0.00097 -0.00011 -0.00108 1.89983 A29 1.94405 -0.00039 0.00601 -0.00365 0.00232 1.94637 A30 1.84043 0.00203 -0.02254 0.00765 -0.01489 1.82554 A31 1.92012 -0.00012 0.00013 -0.00173 -0.00183 1.91829 A32 1.90048 -0.00030 -0.00093 -0.00231 -0.00320 1.89728 A33 1.89979 -0.00008 -0.00025 -0.00212 -0.00233 1.89746 A34 1.91006 0.00060 -0.00266 0.00809 0.00555 1.91561 A35 1.87837 0.00002 -0.00314 -0.00131 -0.00446 1.87391 A36 1.95493 -0.00012 0.00684 -0.00068 0.00613 1.96106 A37 1.87785 0.00066 0.00372 0.00680 0.01052 1.88837 A38 1.88727 -0.00007 0.00480 0.00152 0.00632 1.89359 A39 1.85056 -0.00009 0.00103 -0.00020 0.00083 1.85139 D1 -1.00166 0.00041 0.01171 -0.01938 -0.00760 -1.00926 D2 1.09650 -0.00083 0.01596 -0.04089 -0.02490 1.07160 D3 -3.08461 0.00030 0.01213 -0.02189 -0.00969 -3.09430 D4 3.13828 -0.00014 0.01445 -0.02479 -0.01030 3.12799 D5 -1.04674 -0.00138 0.01870 -0.04629 -0.02759 -1.07433 D6 1.05533 -0.00025 0.01487 -0.02730 -0.01239 1.04295 D7 1.08844 0.00029 0.01832 -0.01737 0.00095 1.08939 D8 -3.09658 -0.00095 0.02257 -0.03888 -0.01635 -3.11293 D9 -0.99451 0.00018 0.01874 -0.01989 -0.00114 -0.99565 D10 1.09184 -0.00003 0.00572 0.00883 0.01446 1.10630 D11 -3.00015 -0.00059 -0.00016 0.00193 0.00172 -2.99844 D12 -0.98908 -0.00005 0.00010 0.00810 0.00819 -0.98089 D13 2.96419 -0.00043 -0.03164 -0.07770 -0.10941 2.85477 D14 -0.21236 -0.00187 -0.02315 -0.15587 -0.17909 -0.39144 D15 0.79765 -0.00010 -0.03335 -0.07426 -0.10756 0.69009 D16 -2.37889 -0.00154 -0.02486 -0.15243 -0.17724 -2.55613 D17 -1.24747 -0.00065 -0.03506 -0.08311 -0.11815 -1.36562 D18 1.85917 -0.00208 -0.02657 -0.16127 -0.18782 1.67135 D19 0.89579 0.00001 -0.02208 0.01966 -0.00240 0.89338 D20 2.96341 0.00058 -0.03012 0.02744 -0.00264 2.96077 D21 -1.19147 0.00005 -0.02343 0.02158 -0.00180 -1.19327 D22 -1.18762 0.00001 -0.02479 0.03172 0.00691 -1.18071 D23 0.88000 0.00058 -0.03282 0.03950 0.00667 0.88668 D24 3.00831 0.00005 -0.02613 0.03364 0.00751 3.01582 D25 2.97351 -0.00024 -0.02489 0.01921 -0.00571 2.96780 D26 -1.24206 0.00033 -0.03292 0.02699 -0.00595 -1.24800 D27 0.88625 -0.00020 -0.02624 0.02112 -0.00511 0.88114 D28 -2.91857 0.00153 0.03328 0.16975 0.20316 -2.71542 D29 -0.82008 0.00155 0.03923 0.15306 0.19219 -0.62788 D30 1.28526 0.00127 0.03947 0.15960 0.19904 1.48431 D31 -1.07716 -0.00021 -0.01756 0.00609 -0.01136 -1.08852 D32 -3.13587 -0.00032 -0.01343 0.00136 -0.01198 3.13534 D33 1.02950 -0.00021 -0.02103 0.00343 -0.01755 1.01195 D34 3.13821 -0.00072 0.00755 -0.03733 -0.02971 3.10850 D35 0.03097 0.00069 -0.00089 0.03944 0.03848 0.06945 D36 -0.86936 -0.00010 0.00899 -0.00815 0.00098 -0.86838 D37 -2.96258 -0.00057 0.01275 -0.01557 -0.00274 -2.96532 D38 1.18488 -0.00019 0.00511 -0.01199 -0.00682 1.17806 D39 -2.95391 0.00008 0.01565 -0.01039 0.00535 -2.94856 D40 1.23605 -0.00040 0.01942 -0.01781 0.00163 1.23768 D41 -0.89967 -0.00002 0.01178 -0.01423 -0.00245 -0.90212 D42 1.24141 0.00011 0.01268 -0.00955 0.00318 1.24459 D43 -0.85182 -0.00037 0.01645 -0.01697 -0.00053 -0.85235 D44 -2.98754 0.00001 0.00881 -0.01339 -0.00461 -2.99215 D45 1.23629 0.00084 0.03133 0.11020 0.14157 1.37785 D46 -2.95028 0.00112 0.02799 0.11184 0.13980 -2.81049 D47 -0.88982 0.00112 0.02644 0.11350 0.13992 -0.74989 D48 0.96541 -0.00037 0.01375 -0.00854 0.00518 0.97059 D49 3.05280 -0.00044 0.01103 -0.00744 0.00357 3.05637 D50 -1.10206 -0.00022 0.01584 -0.00426 0.01158 -1.09048 D51 3.04342 0.00002 0.01260 -0.00165 0.01095 3.05437 D52 -1.15236 -0.00005 0.00988 -0.00055 0.00933 -1.14303 D53 0.97595 0.00017 0.01469 0.00263 0.01735 0.99330 D54 -1.13890 -0.00013 0.01738 -0.00496 0.01244 -1.12646 D55 0.94850 -0.00020 0.01465 -0.00386 0.01083 0.95933 D56 3.07681 0.00003 0.01946 -0.00067 0.01884 3.09566 D57 -1.09785 -0.00007 0.00180 0.01616 0.01783 -1.08002 D58 3.06369 0.00044 0.00523 0.01448 0.01978 3.08347 D59 0.99073 0.00006 0.00499 0.01547 0.02051 1.01124 D60 3.13991 0.00001 -0.00254 -0.01122 -0.01384 3.12607 D61 1.04047 -0.00003 -0.00050 -0.01257 -0.01300 1.02747 D62 -1.04120 -0.00037 0.00081 -0.01585 -0.01502 -1.05622 Item Value Threshold Converged? Maximum Force 0.011447 0.002500 NO RMS Force 0.001271 0.001667 YES Maximum Displacement 0.309404 0.010000 NO RMS Displacement 0.057051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528348 0.000000 3 O 1.417582 2.431405 0.000000 4 C 1.534326 2.547072 2.408057 0.000000 5 C 2.513916 1.544918 2.895632 3.899539 0.000000 6 O 2.385885 1.409730 2.834769 2.926858 2.409069 7 C 2.330870 2.861054 1.419748 3.679468 2.507684 8 O 2.383160 3.715931 2.639228 1.355314 4.884352 9 O 2.436307 2.883511 3.496379 1.204358 4.392867 10 C 2.875819 2.523019 2.455104 4.324485 1.526855 11 O 3.756366 2.423550 4.133696 4.963569 1.428761 12 O 3.550097 4.117993 2.289528 4.691999 3.698593 13 O 4.117851 3.751239 3.675400 5.624552 2.392456 14 H 1.108305 2.151315 2.069331 2.125539 2.749391 15 H 2.150230 1.104827 3.365259 2.772966 2.177584 16 H 2.834352 2.189367 3.363966 4.244096 1.100651 17 H 3.175300 1.910619 3.532458 3.875131 2.346018 18 H 2.555734 3.231947 2.060754 3.920459 2.774449 19 H 3.211536 4.395088 3.576573 1.864087 5.691299 20 H 3.290860 2.806345 2.705662 4.538648 2.147910 21 H 4.132886 2.733490 4.764413 5.238517 1.961959 22 H 3.788207 4.654381 2.482131 4.739392 4.422800 23 H 4.599647 4.432653 3.869696 6.056503 3.223104 6 7 8 9 10 6 O 0.000000 7 C 3.449041 0.000000 8 O 4.029697 3.961918 0.000000 9 O 3.082396 4.709650 2.256252 0.000000 10 C 2.971002 1.536139 4.979800 5.099652 0.000000 11 O 2.729650 3.739693 6.065833 5.223313 2.390434 12 O 4.407348 1.391545 4.689861 5.781427 2.350060 13 O 4.294213 2.415787 6.217937 6.413381 1.416190 14 H 3.332927 2.554297 2.754892 2.955203 3.216007 15 H 2.086037 3.826094 4.072966 2.718527 3.471178 16 H 3.360176 2.816070 5.171505 4.752728 2.141191 17 H 0.973582 3.836249 4.989556 3.968827 2.962840 18 H 4.155994 1.109386 4.147933 4.955272 2.166054 19 H 4.577291 4.928947 0.983073 2.269949 5.884485 20 H 2.695042 2.138445 5.187507 5.243767 1.098219 21 H 3.205445 4.449776 6.432104 5.335633 3.215625 22 H 5.001039 1.932351 4.465446 5.902708 3.208545 23 H 4.834187 2.534671 6.481205 6.941748 1.925951 11 12 13 14 15 11 O 0.000000 12 O 4.725180 0.000000 13 O 2.883257 2.811984 0.000000 14 H 4.097724 3.839942 4.194319 0.000000 15 H 2.771231 5.145745 4.541207 2.441079 0.000000 16 H 2.089230 4.067919 2.537596 2.616977 2.462936 17 H 2.136946 4.727764 4.111763 4.009599 2.460403 18 H 4.114954 2.073560 2.627679 2.273513 3.984042 19 H 6.793581 5.630259 7.156462 3.577838 4.603887 20 H 2.559820 2.544055 2.096438 3.914797 3.832100 21 H 0.970526 5.545589 3.605530 4.330919 2.685567 22 H 5.563372 0.970119 3.666324 3.975455 5.633201 23 H 3.729130 2.410179 0.970724 4.727788 5.320882 16 17 18 19 20 16 H 0.000000 17 H 3.370039 0.000000 18 H 2.631486 4.557967 0.000000 19 H 5.994249 5.550470 5.123509 0.000000 20 H 3.043028 2.561992 3.055908 6.028988 0.000000 21 H 2.240415 2.650242 4.660026 7.101213 3.506035 22 H 4.687756 5.451280 2.310773 5.383296 3.455000 23 H 3.435712 4.697826 2.846802 7.436270 2.321824 21 22 23 21 H 0.000000 22 H 6.337011 0.000000 23 H 4.517323 3.252621 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015486 0.085366 -0.478508 2 6 0 -0.290133 -1.221992 -0.161454 3 8 0 -0.445076 1.172698 0.229926 4 6 0 -2.517266 0.013861 -0.172398 5 6 0 1.208649 -1.085945 -0.510622 6 8 0 -0.421982 -1.484442 1.217340 7 6 0 0.899132 1.380129 -0.177212 8 8 0 -3.060310 1.254328 -0.115635 9 8 0 -3.164463 -0.999487 -0.103561 10 6 0 1.793742 0.169986 0.130930 11 8 0 1.914370 -2.214294 0.009133 12 8 0 1.426693 2.456803 0.529081 13 8 0 3.090468 0.386919 -0.395410 14 1 0 -0.935021 0.272734 -1.567893 15 1 0 -0.737824 -2.026550 -0.772110 16 1 0 1.346573 -1.008622 -1.599856 17 1 0 0.336549 -2.052234 1.441179 18 1 0 0.911311 1.565684 -1.270902 19 1 0 -4.016445 1.098764 0.051805 20 1 0 1.802096 0.037634 1.221113 21 1 0 1.772549 -2.963381 -0.591430 22 1 0 0.911666 3.249611 0.311520 23 1 0 3.419118 1.197727 0.025166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2161632 0.6278384 0.4513007 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.4485032720 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.176275752 A.U. after 13 cycles Convg = 0.3966D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005660372 RMS 0.001122481 Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.70D-01 RLast= 5.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00477 0.00516 0.00829 0.01294 0.01332 Eigenvalues --- 0.01340 0.01371 0.01440 0.02616 0.02928 Eigenvalues --- 0.03325 0.04012 0.04791 0.04901 0.04933 Eigenvalues --- 0.05255 0.05560 0.05653 0.06309 0.06457 Eigenvalues --- 0.06633 0.06808 0.07041 0.08379 0.09020 Eigenvalues --- 0.10673 0.11486 0.13946 0.15962 0.16004 Eigenvalues --- 0.16013 0.16065 0.16195 0.16992 0.17391 Eigenvalues --- 0.19031 0.19547 0.20438 0.25652 0.26030 Eigenvalues --- 0.26778 0.27066 0.27926 0.30075 0.34154 Eigenvalues --- 0.34299 0.34365 0.34391 0.34464 0.37121 Eigenvalues --- 0.37617 0.38285 0.41170 0.41413 0.41506 Eigenvalues --- 0.41886 0.51256 0.51358 0.51390 0.51630 Eigenvalues --- 0.69779 0.82079 1.011171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.93429 0.23039 -0.33908 0.17203 0.00236 Cosine: 0.819 > 0.670 Length: 1.317 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03905260 RMS(Int)= 0.00136691 Iteration 2 RMS(Cart)= 0.00187966 RMS(Int)= 0.00009873 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00009870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009870 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88816 0.00178 0.00195 0.00505 0.00699 2.89515 R2 2.67884 0.00007 0.00048 -0.00297 -0.00245 2.67639 R3 2.89946 -0.00348 -0.00208 -0.00110 -0.00318 2.89628 R4 2.09439 -0.00050 -0.00037 -0.00039 -0.00076 2.09364 R5 2.91947 0.00021 0.00228 -0.00178 0.00035 2.91982 R6 2.66400 0.00202 -0.00034 0.00408 0.00374 2.66774 R7 2.08782 -0.00091 -0.00044 -0.00110 -0.00155 2.08627 R8 2.68293 0.00015 -0.00002 0.00034 0.00047 2.68340 R9 2.56117 -0.00259 -0.00114 0.00525 0.00411 2.56529 R10 2.27591 0.00531 0.00051 0.00280 0.00331 2.27922 R11 2.88534 0.00026 0.00188 -0.00087 0.00096 2.88630 R12 2.69997 -0.00009 -0.00030 0.00113 0.00083 2.70080 R13 2.07993 -0.00038 -0.00024 -0.00161 -0.00185 2.07807 R14 1.83980 0.00105 0.00031 0.00220 0.00250 1.84231 R15 2.90288 -0.00049 0.00002 -0.00264 -0.00259 2.90029 R16 2.62964 0.00107 0.00015 0.00127 0.00142 2.63106 R17 2.09644 -0.00076 -0.00025 -0.00116 -0.00140 2.09503 R18 1.85774 -0.00566 -0.00103 -0.00308 -0.00411 1.85363 R19 2.67621 -0.00008 -0.00010 -0.00096 -0.00106 2.67515 R20 2.07533 0.00025 -0.00042 0.00197 0.00155 2.07688 R21 1.83403 -0.00042 0.00011 -0.00081 -0.00069 1.83334 R22 1.83326 0.00050 0.00016 0.00067 0.00083 1.83409 R23 1.83440 0.00050 0.00018 0.00068 0.00087 1.83527 A1 1.94065 -0.00031 0.00360 0.00011 0.00363 1.94428 A2 1.96414 -0.00088 -0.00285 -0.00151 -0.00437 1.95977 A3 1.89027 0.00050 0.00018 -0.00143 -0.00140 1.88887 A4 1.90698 0.00144 -0.00105 0.01178 0.01089 1.91787 A5 1.90957 -0.00031 0.00091 -0.00261 -0.00175 1.90781 A6 1.84943 -0.00045 -0.00079 -0.00694 -0.00778 1.84165 A7 1.91581 -0.00090 0.00674 -0.00601 0.00034 1.91615 A8 1.89416 0.00101 0.00056 0.01202 0.01281 1.90698 A9 1.89225 0.00006 -0.00186 -0.00749 -0.00928 1.88297 A10 1.90517 0.00050 0.00343 -0.00203 0.00144 1.90661 A11 1.90956 0.00062 -0.00165 0.00161 0.00017 1.90973 A12 1.94670 -0.00132 -0.00717 0.00179 -0.00545 1.94125 A13 1.92808 0.00077 0.00074 0.00369 0.00421 1.93229 A14 1.93679 0.00345 0.00209 0.00840 0.01044 1.94724 A15 2.18535 -0.00281 -0.00277 -0.00420 -0.00702 2.17833 A16 2.15603 -0.00047 0.00146 -0.00164 -0.00023 2.15580 A17 1.92754 0.00089 0.00468 0.00505 0.00935 1.93690 A18 1.90437 -0.00051 -0.00038 -0.00541 -0.00537 1.89900 A19 1.92989 -0.00006 -0.00108 0.00001 -0.00104 1.92884 A20 1.88334 -0.00054 -0.00083 -0.00798 -0.00858 1.87476 A21 1.88601 -0.00022 -0.00019 0.00190 0.00179 1.88779 A22 1.93220 0.00045 -0.00246 0.00642 0.00387 1.93607 A23 1.83441 0.00066 -0.00164 0.00569 0.00405 1.83846 A24 1.95926 -0.00023 -0.00125 -0.00423 -0.00558 1.95368 A25 1.90333 -0.00005 0.00039 -0.00335 -0.00290 1.90043 A26 1.89393 -0.00003 0.00103 0.00241 0.00350 1.89743 A27 1.86181 0.00039 0.00044 0.00010 0.00053 1.86234 A28 1.89983 0.00025 0.00092 0.00328 0.00424 1.90407 A29 1.94637 -0.00033 -0.00165 0.00173 0.00006 1.94642 A30 1.82554 0.00302 0.00262 0.01134 0.01396 1.83950 A31 1.91829 -0.00016 0.00143 0.00280 0.00413 1.92242 A32 1.89728 0.00026 0.00058 -0.00287 -0.00220 1.89507 A33 1.89746 0.00008 0.00055 0.00078 0.00137 1.89884 A34 1.91561 0.00017 -0.00003 0.00463 0.00474 1.92035 A35 1.87391 0.00018 -0.00009 -0.00293 -0.00305 1.87087 A36 1.96106 -0.00054 -0.00250 -0.00228 -0.00482 1.95624 A37 1.88837 -0.00025 -0.00064 0.00206 0.00143 1.88980 A38 1.89359 -0.00094 -0.00073 -0.00332 -0.00405 1.88954 A39 1.85139 0.00017 -0.00007 0.00109 0.00102 1.85240 D1 -1.00926 0.00058 0.01842 0.00057 0.01910 -0.99017 D2 1.07160 0.00127 0.02696 0.00179 0.02883 1.10043 D3 -3.09430 0.00031 0.01747 0.00663 0.02424 -3.07007 D4 3.12799 -0.00043 0.01909 -0.01381 0.00534 3.13333 D5 -1.07433 0.00026 0.02764 -0.01258 0.01507 -1.05926 D6 1.04295 -0.00070 0.01814 -0.00774 0.01048 1.05343 D7 1.08939 0.00033 0.02172 -0.00350 0.01824 1.10763 D8 -3.11293 0.00102 0.03027 -0.00228 0.02798 -3.08496 D9 -0.99565 0.00006 0.02077 0.00256 0.02338 -0.97227 D10 1.10630 0.00016 -0.00447 0.00549 0.00091 1.10721 D11 -2.99844 -0.00015 -0.00634 0.01206 0.00574 -2.99270 D12 -0.98089 -0.00007 -0.00737 0.00888 0.00151 -0.97938 D13 2.85477 -0.00162 -0.00158 -0.10600 -0.10760 2.74717 D14 -0.39144 0.00020 0.01341 -0.07941 -0.06601 -0.45745 D15 0.69009 -0.00167 -0.00347 -0.11376 -0.11727 0.57282 D16 -2.55613 0.00015 0.01151 -0.08717 -0.07568 -2.63181 D17 -1.36562 -0.00178 -0.00359 -0.11289 -0.11643 -1.48205 D18 1.67135 0.00003 0.01140 -0.08630 -0.07484 1.59651 D19 0.89338 0.00002 -0.02083 -0.00275 -0.02350 0.86988 D20 2.96077 -0.00041 -0.01891 -0.01281 -0.03174 2.92903 D21 -1.19327 -0.00023 -0.02282 -0.00836 -0.03112 -1.22439 D22 -1.18071 -0.00097 -0.02774 -0.01259 -0.04023 -1.22094 D23 0.88668 -0.00141 -0.02582 -0.02265 -0.04846 0.83821 D24 3.01582 -0.00123 -0.02973 -0.01820 -0.04784 2.96798 D25 2.96780 -0.00006 -0.02004 -0.01452 -0.03451 2.93328 D26 -1.24800 -0.00050 -0.01812 -0.02458 -0.04275 -1.29075 D27 0.88114 -0.00031 -0.02203 -0.02013 -0.04213 0.83901 D28 -2.71542 -0.00069 -0.01259 0.00772 -0.00473 -2.72015 D29 -0.62788 -0.00089 -0.00199 0.00636 0.00420 -0.62368 D30 1.48431 -0.00062 -0.00632 0.00817 0.00187 1.48618 D31 -1.08852 -0.00022 -0.00692 0.00057 -0.00638 -1.09490 D32 3.13534 -0.00054 -0.00697 0.00519 -0.00181 3.13352 D33 1.01195 -0.00008 -0.00582 0.00364 -0.00226 1.00969 D34 3.10850 0.00055 0.00719 0.00811 0.01527 3.12377 D35 0.06945 -0.00105 -0.00748 -0.01775 -0.02520 0.04425 D36 -0.86838 -0.00044 0.01046 0.00094 0.01153 -0.85685 D37 -2.96532 -0.00071 0.00919 -0.00463 0.00461 -2.96071 D38 1.17806 -0.00026 0.01154 -0.00054 0.01101 1.18907 D39 -2.94856 -0.00001 0.00830 0.00944 0.01790 -2.93066 D40 1.23768 -0.00028 0.00703 0.00386 0.01098 1.24866 D41 -0.90212 0.00017 0.00938 0.00795 0.01738 -0.88474 D42 1.24459 -0.00011 0.01184 0.00520 0.01711 1.26170 D43 -0.85235 -0.00039 0.01057 -0.00037 0.01018 -0.84216 D44 -2.99215 0.00006 0.01292 0.00371 0.01659 -2.97556 D45 1.37785 -0.00021 -0.00703 0.04088 0.03401 1.41186 D46 -2.81049 0.00026 -0.00176 0.03917 0.03720 -2.77329 D47 -0.74989 -0.00008 -0.00399 0.04032 0.03639 -0.71351 D48 0.97059 -0.00040 0.00344 -0.00616 -0.00281 0.96778 D49 3.05637 -0.00008 0.00511 -0.00509 0.00000 3.05637 D50 -1.09048 -0.00052 0.00197 -0.00693 -0.00495 -1.09543 D51 3.05437 -0.00035 0.00350 -0.01262 -0.00920 3.04517 D52 -1.14303 -0.00002 0.00517 -0.01156 -0.00639 -1.14942 D53 0.99330 -0.00046 0.00203 -0.01340 -0.01134 0.98196 D54 -1.12646 -0.00038 0.00228 -0.00871 -0.00649 -1.13295 D55 0.95933 -0.00006 0.00395 -0.00764 -0.00368 0.95565 D56 3.09566 -0.00049 0.00080 -0.00948 -0.00863 3.08703 D57 -1.08002 0.00016 -0.00089 0.00822 0.00729 -1.07273 D58 3.08347 0.00023 0.00010 0.01511 0.01528 3.09875 D59 1.01124 -0.00012 -0.00028 0.01010 0.00978 1.02102 D60 3.12607 -0.00007 0.00111 -0.00900 -0.00792 3.11815 D61 1.02747 -0.00013 -0.00107 -0.01343 -0.01446 1.01300 D62 -1.05622 -0.00013 0.00070 -0.01140 -0.01071 -1.06693 Item Value Threshold Converged? Maximum Force 0.005660 0.002500 NO RMS Force 0.001122 0.001667 YES Maximum Displacement 0.142383 0.010000 NO RMS Displacement 0.039144 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532046 0.000000 3 O 1.416284 2.436472 0.000000 4 C 1.532644 2.545023 2.414859 0.000000 5 C 2.517386 1.545104 2.892015 3.898558 0.000000 6 O 2.401463 1.411708 2.871353 2.930536 2.412029 7 C 2.333407 2.870958 1.419996 3.685153 2.510599 8 O 2.391954 3.705930 2.618940 1.357490 4.883724 9 O 2.431903 2.885027 3.516029 1.206110 4.390865 10 C 2.876638 2.531757 2.449549 4.325908 1.527363 11 O 3.754234 2.419424 4.118158 4.954804 1.429201 12 O 3.550332 4.128181 2.287968 4.696849 3.701035 13 O 4.119951 3.754896 3.673948 5.626392 2.390542 14 H 1.107905 2.153199 2.066649 2.117802 2.760739 15 H 2.145913 1.104008 3.362795 2.766805 2.177262 16 H 2.851128 2.188036 3.374987 4.254539 1.099670 17 H 3.191816 1.916078 3.568394 3.880118 2.352069 18 H 2.561262 3.241307 2.062935 3.926002 2.784455 19 H 3.221721 4.389470 3.566045 1.874019 5.692575 20 H 3.293764 2.823604 2.698927 4.544058 2.149978 21 H 4.151840 2.746109 4.765220 5.255620 1.963040 22 H 3.780768 4.657714 2.473894 4.735235 4.423684 23 H 4.600117 4.440069 3.867505 6.059258 3.222619 6 7 8 9 10 6 O 0.000000 7 C 3.493189 0.000000 8 O 3.984002 3.960715 0.000000 9 O 3.107648 4.720364 2.259580 0.000000 10 C 3.007651 1.534767 4.962124 5.111890 0.000000 11 O 2.702004 3.734613 6.039454 5.223656 2.383729 12 O 4.457030 1.392296 4.667153 5.800650 2.349981 13 O 4.322479 2.418199 6.217282 6.416848 1.415629 14 H 3.343530 2.555260 2.813274 2.917667 3.219277 15 H 2.083326 3.823541 4.078863 2.703695 3.474178 16 H 3.358694 2.829474 5.216519 4.740818 2.142245 17 H 0.974907 3.884150 4.947065 3.993270 3.008772 18 H 4.192724 1.108643 4.185507 4.948463 2.167457 19 H 4.536531 4.930412 0.980899 2.285107 5.871450 20 H 2.746509 2.135551 5.140500 5.277801 1.099039 21 H 3.186937 4.449492 6.444759 5.355525 3.205659 22 H 5.041896 1.930647 4.441823 5.909227 3.207319 23 H 4.876082 2.532710 6.471503 6.952139 1.926482 11 12 13 14 15 11 O 0.000000 12 O 4.715438 0.000000 13 O 2.879458 2.819882 0.000000 14 H 4.110945 3.839565 4.200286 0.000000 15 H 2.786799 5.145882 4.535869 2.425517 0.000000 16 H 2.091577 4.081253 2.532420 2.645635 2.447536 17 H 2.104588 4.784010 4.147097 4.022763 2.461960 18 H 4.123761 2.073670 2.633159 2.278646 3.975579 19 H 6.770503 5.612745 7.156890 3.624188 4.613949 20 H 2.545005 2.536189 2.093274 3.919276 3.851281 21 H 0.970160 5.538302 3.582576 4.362595 2.722358 22 H 5.553098 0.970558 3.678503 3.968588 5.624811 23 H 3.726131 2.415330 0.971183 4.727876 5.318393 16 17 18 19 20 16 H 0.000000 17 H 3.363643 0.000000 18 H 2.655790 4.597922 0.000000 19 H 6.035745 5.511312 5.155596 0.000000 20 H 3.043993 2.629185 3.055357 5.991630 0.000000 21 H 2.234693 2.615686 4.671398 7.118086 3.493821 22 H 4.704396 5.498796 2.311512 5.362739 3.444480 23 H 3.431064 4.749618 2.841535 7.429086 2.322656 21 22 23 21 H 0.000000 22 H 6.332016 0.000000 23 H 4.496547 3.261992 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013226 0.096208 -0.488142 2 6 0 -0.299533 -1.221319 -0.168881 3 8 0 -0.432966 1.181329 0.213050 4 6 0 -2.515916 0.029341 -0.194120 5 6 0 1.205019 -1.093980 -0.496682 6 8 0 -0.453515 -1.513672 1.203613 7 6 0 0.912323 1.381201 -0.195160 8 8 0 -3.041882 1.265617 0.000206 9 8 0 -3.174375 -0.981151 -0.200246 10 6 0 1.795747 0.168473 0.127892 11 8 0 1.895175 -2.212353 0.065051 12 8 0 1.441117 2.460214 0.508116 13 8 0 3.096964 0.363678 -0.394348 14 1 0 -0.932240 0.278911 -1.577873 15 1 0 -0.746825 -2.010401 -0.798255 16 1 0 1.359506 -1.042923 -1.584249 17 1 0 0.297475 -2.092748 1.429727 18 1 0 0.929159 1.561082 -1.288983 19 1 0 -3.998113 1.119219 0.162543 20 1 0 1.802158 0.053158 1.220847 21 1 0 1.787704 -2.968184 -0.533597 22 1 0 0.921464 3.250120 0.289048 23 1 0 3.429089 1.182921 0.007808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2122495 0.6283957 0.4505909 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 920.7955424913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.177079925 A.U. after 12 cycles Convg = 0.5971D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005896260 RMS 0.000892409 Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 2.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00292 0.00491 0.00789 0.01170 0.01306 Eigenvalues --- 0.01335 0.01341 0.01371 0.02721 0.03257 Eigenvalues --- 0.03356 0.04002 0.04763 0.04871 0.04959 Eigenvalues --- 0.05320 0.05585 0.05775 0.06378 0.06432 Eigenvalues --- 0.06607 0.06783 0.07072 0.08686 0.09078 Eigenvalues --- 0.10834 0.11422 0.13954 0.15885 0.15982 Eigenvalues --- 0.16004 0.16090 0.16320 0.16926 0.18416 Eigenvalues --- 0.19175 0.19581 0.20559 0.23697 0.25987 Eigenvalues --- 0.26884 0.27116 0.27610 0.30457 0.34164 Eigenvalues --- 0.34230 0.34360 0.34392 0.34402 0.36017 Eigenvalues --- 0.37213 0.37885 0.41385 0.41444 0.41767 Eigenvalues --- 0.42314 0.51292 0.51351 0.51376 0.51800 Eigenvalues --- 0.65289 0.83491 1.015031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.48965 -0.34217 -0.03677 -0.33715 0.19671 DIIS coeff's: 0.02973 Cosine: 0.687 > 0.620 Length: 1.350 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.07024684 RMS(Int)= 0.00503095 Iteration 2 RMS(Cart)= 0.00606056 RMS(Int)= 0.00017655 Iteration 3 RMS(Cart)= 0.00004435 RMS(Int)= 0.00017334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89515 -0.00023 0.00796 -0.00079 0.00705 2.90220 R2 2.67639 -0.00030 -0.00007 -0.00370 -0.00370 2.67269 R3 2.89628 -0.00310 -0.00481 -0.00783 -0.01263 2.88364 R4 2.09364 -0.00004 -0.00130 0.00064 -0.00066 2.09297 R5 2.91982 0.00046 0.00341 -0.00001 0.00314 2.92296 R6 2.66774 -0.00075 0.00110 -0.00078 0.00032 2.66807 R7 2.08627 -0.00052 -0.00144 -0.00194 -0.00338 2.08289 R8 2.68340 -0.00010 0.00311 -0.00295 0.00041 2.68382 R9 2.56529 -0.00590 0.00072 -0.00273 -0.00201 2.56328 R10 2.27922 0.00254 0.00133 0.00475 0.00607 2.28529 R11 2.88630 0.00013 0.00514 -0.00463 0.00044 2.88674 R12 2.70080 0.00061 0.00064 0.00298 0.00361 2.70441 R13 2.07807 -0.00005 -0.00266 -0.00007 -0.00273 2.07535 R14 1.84231 -0.00027 0.00284 -0.00053 0.00231 1.84462 R15 2.90029 -0.00041 0.00190 -0.00753 -0.00548 2.89481 R16 2.63106 0.00083 0.00167 0.00215 0.00383 2.63489 R17 2.09503 -0.00037 -0.00136 -0.00132 -0.00268 2.09235 R18 1.85363 -0.00420 -0.00600 -0.00554 -0.01154 1.84209 R19 2.67515 0.00050 -0.00115 0.00126 0.00011 2.67526 R20 2.07688 -0.00013 0.00041 0.00102 0.00143 2.07831 R21 1.83334 -0.00006 0.00048 -0.00124 -0.00076 1.83258 R22 1.83409 0.00020 0.00119 0.00028 0.00147 1.83555 R23 1.83527 0.00009 0.00126 -0.00004 0.00122 1.83649 A1 1.94428 0.00010 0.00409 0.00325 0.00716 1.95144 A2 1.95977 -0.00105 -0.00698 -0.00907 -0.01603 1.94374 A3 1.88887 -0.00019 -0.00016 -0.00866 -0.00911 1.87976 A4 1.91787 0.00084 0.00757 0.00990 0.01776 1.93563 A5 1.90781 -0.00004 0.00071 0.00422 0.00495 1.91277 A6 1.84165 0.00035 -0.00559 0.00015 -0.00576 1.83589 A7 1.91615 -0.00006 0.00684 -0.00277 0.00326 1.91941 A8 1.90698 -0.00095 0.00754 -0.00592 0.00187 1.90884 A9 1.88297 0.00038 -0.00621 -0.00188 -0.00790 1.87507 A10 1.90661 0.00100 0.00145 0.00707 0.00862 1.91523 A11 1.90973 0.00002 -0.00072 0.00392 0.00361 1.91333 A12 1.94125 -0.00040 -0.00887 -0.00062 -0.00965 1.93159 A13 1.93229 0.00026 0.00568 0.00352 0.00890 1.94119 A14 1.94724 0.00239 0.01170 0.01008 0.02172 1.96895 A15 2.17833 -0.00265 -0.00754 -0.01573 -0.02333 2.15500 A16 2.15580 0.00024 -0.00277 0.00419 0.00135 2.15715 A17 1.93690 -0.00003 0.00996 0.00379 0.01314 1.95004 A18 1.89900 0.00033 -0.00285 0.00127 -0.00097 1.89803 A19 1.92884 -0.00013 -0.00238 -0.00168 -0.00400 1.92484 A20 1.87476 0.00004 -0.00229 -0.00353 -0.00542 1.86934 A21 1.88779 0.00014 0.00084 0.00011 0.00104 1.88883 A22 1.93607 -0.00035 -0.00360 0.00004 -0.00375 1.93232 A23 1.83846 -0.00126 -0.00123 -0.00696 -0.00819 1.83027 A24 1.95368 -0.00015 -0.00496 -0.00368 -0.00872 1.94495 A25 1.90043 -0.00002 0.00040 -0.00284 -0.00233 1.89809 A26 1.89743 -0.00002 0.00285 0.00062 0.00356 1.90099 A27 1.86234 0.00040 0.00243 0.00139 0.00379 1.86614 A28 1.90407 0.00018 0.00350 0.00404 0.00758 1.91165 A29 1.94642 -0.00040 -0.00454 0.00042 -0.00416 1.94227 A30 1.83950 -0.00001 0.01768 -0.00653 0.01115 1.85065 A31 1.92242 0.00022 0.00355 -0.00020 0.00316 1.92558 A32 1.89507 0.00001 -0.00049 -0.00189 -0.00227 1.89280 A33 1.89884 -0.00012 0.00085 -0.00085 0.00008 1.89892 A34 1.92035 0.00003 0.00467 0.00282 0.00769 1.92804 A35 1.87087 -0.00002 -0.00136 -0.00149 -0.00285 1.86802 A36 1.95624 -0.00012 -0.00728 0.00159 -0.00575 1.95049 A37 1.88980 -0.00010 0.00052 0.00193 0.00245 1.89224 A38 1.88954 -0.00033 -0.00354 -0.00277 -0.00631 1.88323 A39 1.85240 0.00006 0.00018 0.00144 0.00162 1.85402 D1 -0.99017 0.00027 0.02748 0.01142 0.03907 -0.95110 D2 1.10043 0.00087 0.03796 0.01475 0.05282 1.15326 D3 -3.07007 0.00006 0.02790 0.00940 0.03755 -3.03251 D4 3.13333 -0.00012 0.01957 0.00273 0.02239 -3.12747 D5 -1.05926 0.00048 0.03005 0.00606 0.03615 -1.02311 D6 1.05343 -0.00033 0.02000 0.00070 0.02088 1.07430 D7 1.10763 0.00016 0.03067 0.01303 0.04362 1.15125 D8 -3.08496 0.00076 0.04114 0.01636 0.05738 -3.02758 D9 -0.97227 -0.00005 0.03109 0.01100 0.04211 -0.93016 D10 1.10721 0.00008 -0.00435 -0.00332 -0.00799 1.09922 D11 -2.99270 -0.00059 -0.00496 -0.00545 -0.01039 -3.00309 D12 -0.97938 0.00028 -0.00707 0.00266 -0.00438 -0.98376 D13 2.74717 -0.00037 -0.06823 -0.11642 -0.18484 2.56233 D14 -0.45745 -0.00066 -0.04755 -0.14137 -0.18908 -0.64653 D15 0.57282 -0.00036 -0.07428 -0.12150 -0.19570 0.37712 D16 -2.63181 -0.00065 -0.05359 -0.14644 -0.19994 -2.83175 D17 -1.48205 -0.00093 -0.07587 -0.13154 -0.20733 -1.68938 D18 1.59651 -0.00123 -0.05518 -0.15649 -0.21157 1.38494 D19 0.86988 -0.00041 -0.03088 -0.00624 -0.03710 0.83279 D20 2.92903 -0.00018 -0.02897 -0.00755 -0.03657 2.89247 D21 -1.22439 -0.00049 -0.03672 -0.00775 -0.04437 -1.26876 D22 -1.22094 0.00018 -0.04520 -0.00165 -0.04678 -1.26771 D23 0.83821 0.00041 -0.04329 -0.00295 -0.04625 0.79197 D24 2.96798 0.00011 -0.05103 -0.00315 -0.05405 2.91393 D25 2.93328 0.00003 -0.03476 -0.00783 -0.04262 2.89066 D26 -1.29075 0.00026 -0.03285 -0.00914 -0.04209 -1.33284 D27 0.83901 -0.00005 -0.04060 -0.00934 -0.04989 0.78912 D28 -2.72015 -0.00046 0.01566 -0.02763 -0.01164 -2.73179 D29 -0.62368 -0.00051 0.02944 -0.03032 -0.00120 -0.62489 D30 1.48618 -0.00008 0.02392 -0.02115 0.00278 1.48896 D31 -1.09490 0.00001 -0.00799 -0.00244 -0.01046 -1.10536 D32 3.13352 -0.00038 -0.00829 -0.00015 -0.00848 3.12505 D33 1.00969 0.00012 -0.00475 0.00069 -0.00415 1.00554 D34 3.12377 -0.00037 0.00715 -0.02000 -0.01287 3.11091 D35 0.04425 0.00004 -0.01300 0.00542 -0.00757 0.03668 D36 -0.85685 0.00021 0.01620 -0.00387 0.01249 -0.84436 D37 -2.96071 0.00004 0.00851 -0.00603 0.00254 -2.95817 D38 1.18907 0.00025 0.01716 -0.00629 0.01089 1.19996 D39 -2.93066 -0.00019 0.01472 -0.00541 0.00952 -2.92114 D40 1.24866 -0.00037 0.00703 -0.00757 -0.00042 1.24824 D41 -0.88474 -0.00016 0.01568 -0.00782 0.00793 -0.87681 D42 1.26170 0.00013 0.01987 -0.00354 0.01641 1.27811 D43 -0.84216 -0.00005 0.01218 -0.00570 0.00646 -0.83570 D44 -2.97556 0.00016 0.02084 -0.00595 0.01481 -2.96075 D45 1.41186 -0.00009 0.02826 0.02855 0.05713 1.46900 D46 -2.77329 0.00007 0.03784 0.03175 0.06917 -2.70412 D47 -0.71351 0.00008 0.03523 0.02978 0.06511 -0.64839 D48 0.96778 -0.00015 -0.00137 0.00467 0.00317 0.97095 D49 3.05637 0.00002 0.00329 0.00398 0.00725 3.06362 D50 -1.09543 -0.00012 -0.00368 0.00666 0.00301 -1.09243 D51 3.04517 -0.00001 -0.00211 -0.00001 -0.00224 3.04293 D52 -1.14942 0.00016 0.00256 -0.00070 0.00184 -1.14758 D53 0.98196 0.00002 -0.00442 0.00199 -0.00240 0.97956 D54 -1.13295 -0.00016 -0.00422 0.00353 -0.00076 -1.13371 D55 0.95565 0.00001 0.00045 0.00285 0.00332 0.95897 D56 3.08703 -0.00013 -0.00652 0.00553 -0.00092 3.08611 D57 -1.07273 0.00018 0.00598 0.01254 0.01851 -1.05421 D58 3.09875 0.00013 0.01022 0.01771 0.02803 3.12678 D59 1.02102 -0.00010 0.00719 0.01172 0.01883 1.03985 D60 3.11815 0.00016 -0.00448 -0.00533 -0.00989 3.10825 D61 1.01300 -0.00013 -0.01150 -0.00562 -0.01704 0.99596 D62 -1.06693 -0.00005 -0.00819 -0.00667 -0.01486 -1.08179 Item Value Threshold Converged? Maximum Force 0.005896 0.002500 NO RMS Force 0.000892 0.001667 YES Maximum Displacement 0.309745 0.010000 NO RMS Displacement 0.070798 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535778 0.000000 3 O 1.414326 2.443950 0.000000 4 C 1.525958 2.528822 2.422586 0.000000 5 C 2.524680 1.546765 2.885523 3.889617 0.000000 6 O 2.406295 1.411879 2.911724 2.894139 2.420889 7 C 2.339126 2.883682 1.420215 3.693004 2.511178 8 O 2.402808 3.663532 2.602469 1.356427 4.865717 9 O 2.413832 2.887267 3.546661 1.209324 4.383892 10 C 2.879972 2.544710 2.440067 4.319899 1.527598 11 O 3.757535 2.421482 4.104164 4.935761 1.431114 12 O 3.553701 4.146757 2.287876 4.704700 3.705044 13 O 4.129614 3.762454 3.672157 5.627426 2.388830 14 H 1.107553 2.149349 2.068231 2.107326 2.782333 15 H 2.141920 1.102219 3.360713 2.750944 2.180052 16 H 2.876260 2.185508 3.384703 4.266880 1.098227 17 H 3.195762 1.911393 3.605221 3.845253 2.356753 18 H 2.570092 3.248285 2.064616 3.938833 2.791647 19 H 3.226003 4.348326 3.562749 1.876313 5.671275 20 H 3.292387 2.844225 2.684175 4.530777 2.150801 21 H 4.186272 2.776994 4.772376 5.279219 1.966079 22 H 3.768624 4.661962 2.460734 4.729491 4.422733 23 H 4.607038 4.452432 3.864925 6.061422 3.222622 6 7 8 9 10 6 O 0.000000 7 C 3.548489 0.000000 8 O 3.845444 3.978235 0.000000 9 O 3.155367 4.728969 2.262225 0.000000 10 C 3.058967 1.531866 4.928980 5.128021 0.000000 11 O 2.690769 3.731305 5.974218 5.235270 2.380685 12 O 4.529104 1.394322 4.657722 5.830556 2.352473 13 O 4.363995 2.422292 6.219956 6.417652 1.415686 14 H 3.340544 2.569115 2.916710 2.815573 3.236254 15 H 2.075339 3.819615 4.064641 2.671025 3.479747 16 H 3.357827 2.839387 5.274901 4.705288 2.142159 17 H 0.976129 3.940652 4.812652 4.034247 3.067306 18 H 4.233296 1.107226 4.275204 4.915423 2.169463 19 H 4.409210 4.947793 0.974793 2.296183 5.843348 20 H 2.815800 2.131421 5.042728 5.330164 1.099795 21 H 3.198686 4.446497 6.438681 5.396340 3.192813 22 H 5.094354 1.928787 4.442280 5.913356 3.207084 23 H 4.934565 2.532918 6.466630 6.963948 1.928098 11 12 13 14 15 11 O 0.000000 12 O 4.713478 0.000000 13 O 2.872845 2.829063 0.000000 14 H 4.132989 3.850153 4.229001 0.000000 15 H 2.810879 5.149478 4.532963 2.396869 0.000000 16 H 2.089498 4.092214 2.527942 2.690895 2.431402 17 H 2.084133 4.863298 4.193080 4.021391 2.450077 18 H 4.131724 2.071439 2.646517 2.298679 3.959201 19 H 6.706049 5.613256 7.157011 3.689481 4.593291 20 H 2.537078 2.535380 2.089940 3.930047 3.873475 21 H 0.969760 5.531641 3.541270 4.406915 2.784387 22 H 5.547036 0.971333 3.696635 3.965232 5.612051 23 H 3.723219 2.421754 0.971828 4.749708 5.318420 16 17 18 19 20 16 H 0.000000 17 H 3.349565 0.000000 18 H 2.676444 4.638869 0.000000 19 H 6.077956 5.384010 5.226026 0.000000 20 H 3.043245 2.716507 3.054940 5.912272 0.000000 21 H 2.216921 2.604337 4.673943 7.111617 3.485983 22 H 4.717448 5.559655 2.311108 5.369156 3.436477 23 H 3.426407 4.817361 2.844467 7.425856 2.325335 21 22 23 21 H 0.000000 22 H 6.325291 0.000000 23 H 4.460377 3.279650 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011124 0.121327 -0.501071 2 6 0 -0.325539 -1.213246 -0.173194 3 8 0 -0.403571 1.204399 0.175797 4 6 0 -2.507204 0.065116 -0.205887 5 6 0 1.190295 -1.114162 -0.464597 6 8 0 -0.529901 -1.522359 1.189189 7 6 0 0.945830 1.374349 -0.233160 8 8 0 -3.005261 1.254515 0.215021 9 8 0 -3.188580 -0.915329 -0.398034 10 6 0 1.798700 0.154726 0.129810 11 8 0 1.850442 -2.225312 0.149927 12 8 0 1.486502 2.464678 0.447274 13 8 0 3.112686 0.301157 -0.376317 14 1 0 -0.936871 0.278278 -1.594929 15 1 0 -0.777084 -1.983893 -0.819023 16 1 0 1.370026 -1.106257 -1.547988 17 1 0 0.202834 -2.123718 1.422201 18 1 0 0.971807 1.531313 -1.328896 19 1 0 -3.961149 1.115079 0.345632 20 1 0 1.791217 0.071303 1.226411 21 1 0 1.794841 -2.984934 -0.450336 22 1 0 0.963617 3.249974 0.216212 23 1 0 3.456478 1.130199 -0.003562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2101473 0.6276462 0.4507947 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 920.2803831474 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.177992802 A.U. after 13 cycles Convg = 0.4584D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007618389 RMS 0.000834666 Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 5.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00486 0.00750 0.01201 0.01307 Eigenvalues --- 0.01337 0.01350 0.01373 0.02900 0.03268 Eigenvalues --- 0.03340 0.04021 0.04756 0.04819 0.04958 Eigenvalues --- 0.05323 0.05652 0.05766 0.06358 0.06425 Eigenvalues --- 0.06721 0.06835 0.07253 0.08530 0.09086 Eigenvalues --- 0.11016 0.11737 0.13963 0.15893 0.16003 Eigenvalues --- 0.16022 0.16152 0.16836 0.17010 0.18435 Eigenvalues --- 0.19612 0.19649 0.20792 0.23180 0.26066 Eigenvalues --- 0.26978 0.27158 0.27689 0.30425 0.34157 Eigenvalues --- 0.34251 0.34372 0.34389 0.34534 0.35931 Eigenvalues --- 0.37193 0.37953 0.41396 0.41444 0.41807 Eigenvalues --- 0.42278 0.51295 0.51360 0.51395 0.51926 Eigenvalues --- 0.63693 0.86099 1.030341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.946 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.64922 -0.64922 Cosine: 0.946 > 0.500 Length: 1.057 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07438356 RMS(Int)= 0.02552370 Iteration 2 RMS(Cart)= 0.03770871 RMS(Int)= 0.00162608 Iteration 3 RMS(Cart)= 0.00213376 RMS(Int)= 0.00014095 Iteration 4 RMS(Cart)= 0.00000565 RMS(Int)= 0.00014091 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90220 -0.00076 0.00458 0.00258 0.00706 2.90925 R2 2.67269 -0.00062 -0.00240 -0.00315 -0.00557 2.66712 R3 2.88364 -0.00055 -0.00820 -0.00639 -0.01459 2.86905 R4 2.09297 0.00011 -0.00043 -0.00043 -0.00086 2.09211 R5 2.92296 -0.00081 0.00204 -0.00360 -0.00162 2.92134 R6 2.66807 -0.00061 0.00021 0.00004 0.00026 2.66832 R7 2.08289 0.00017 -0.00219 -0.00099 -0.00318 2.07971 R8 2.68382 -0.00059 0.00027 -0.00090 -0.00057 2.68324 R9 2.56328 -0.00762 -0.00131 -0.00849 -0.00979 2.55348 R10 2.28529 -0.00095 0.00394 0.00120 0.00515 2.29044 R11 2.88674 -0.00035 0.00029 -0.00180 -0.00148 2.88526 R12 2.70441 0.00034 0.00235 0.00233 0.00467 2.70909 R13 2.07535 0.00058 -0.00177 0.00036 -0.00141 2.07393 R14 1.84462 -0.00102 0.00150 -0.00022 0.00128 1.84589 R15 2.89481 -0.00001 -0.00356 -0.00052 -0.00397 2.89084 R16 2.63489 -0.00014 0.00249 0.00067 0.00315 2.63804 R17 2.09235 0.00040 -0.00174 0.00051 -0.00123 2.09113 R18 1.84209 0.00108 -0.00749 -0.00225 -0.00974 1.83235 R19 2.67526 0.00057 0.00007 0.00078 0.00085 2.67611 R20 2.07831 -0.00036 0.00093 -0.00048 0.00045 2.07876 R21 1.83258 0.00008 -0.00049 -0.00029 -0.00078 1.83180 R22 1.83555 -0.00042 0.00095 -0.00036 0.00059 1.83615 R23 1.83649 -0.00052 0.00079 -0.00061 0.00018 1.83667 A1 1.95144 -0.00005 0.00465 -0.00168 0.00281 1.95426 A2 1.94374 -0.00016 -0.01041 -0.01377 -0.02413 1.91961 A3 1.87976 -0.00020 -0.00592 -0.00009 -0.00623 1.87353 A4 1.93563 -0.00011 0.01153 0.00693 0.01858 1.95420 A5 1.91277 0.00018 0.00321 0.00789 0.01117 1.92394 A6 1.83589 0.00038 -0.00374 0.00111 -0.00312 1.83277 A7 1.91941 0.00094 0.00211 0.00574 0.00747 1.92688 A8 1.90884 -0.00136 0.00121 -0.01342 -0.01218 1.89666 A9 1.87507 0.00019 -0.00513 0.00538 0.00036 1.87543 A10 1.91523 0.00007 0.00559 -0.00368 0.00206 1.91729 A11 1.91333 -0.00061 0.00234 0.00001 0.00243 1.91576 A12 1.93159 0.00079 -0.00627 0.00618 -0.00019 1.93140 A13 1.94119 -0.00034 0.00578 0.00164 0.00729 1.94848 A14 1.96895 0.00076 0.01410 0.01692 0.03053 1.99948 A15 2.15500 -0.00094 -0.01515 -0.01627 -0.03191 2.12308 A16 2.15715 0.00019 0.00087 0.00302 0.00341 2.16056 A17 1.95004 -0.00076 0.00853 -0.00232 0.00602 1.95605 A18 1.89803 0.00017 -0.00063 -0.00343 -0.00403 1.89400 A19 1.92484 -0.00003 -0.00260 -0.00132 -0.00392 1.92092 A20 1.86934 0.00077 -0.00352 0.00893 0.00552 1.87486 A21 1.88883 0.00029 0.00067 0.00074 0.00142 1.89025 A22 1.93232 -0.00042 -0.00244 -0.00235 -0.00485 1.92747 A23 1.83027 0.00020 -0.00532 0.00304 -0.00227 1.82799 A24 1.94495 0.00015 -0.00566 0.00090 -0.00483 1.94013 A25 1.89809 -0.00004 -0.00152 0.00178 0.00027 1.89836 A26 1.90099 0.00005 0.00231 -0.00160 0.00077 1.90175 A27 1.86614 -0.00012 0.00246 0.00127 0.00378 1.86992 A28 1.91165 -0.00002 0.00492 0.00053 0.00544 1.91709 A29 1.94227 -0.00002 -0.00270 -0.00285 -0.00559 1.93668 A30 1.85065 -0.00215 0.00724 -0.00828 -0.00104 1.84960 A31 1.92558 0.00026 0.00205 -0.00374 -0.00182 1.92376 A32 1.89280 -0.00019 -0.00148 -0.00111 -0.00257 1.89023 A33 1.89892 -0.00011 0.00005 -0.00137 -0.00127 1.89764 A34 1.92804 -0.00007 0.00499 0.00114 0.00619 1.93423 A35 1.86802 -0.00019 -0.00185 0.00202 0.00019 1.86821 A36 1.95049 0.00030 -0.00374 0.00296 -0.00081 1.94968 A37 1.89224 -0.00022 0.00159 -0.00039 0.00120 1.89344 A38 1.88323 0.00045 -0.00409 0.00047 -0.00362 1.87961 A39 1.85402 -0.00022 0.00105 -0.00122 -0.00017 1.85386 D1 -0.95110 -0.00010 0.02536 0.00769 0.03310 -0.91800 D2 1.15326 -0.00030 0.03429 -0.00173 0.03257 1.18582 D3 -3.03251 -0.00001 0.02438 0.00125 0.02570 -3.00681 D4 -3.12747 0.00020 0.01454 0.01029 0.02490 -3.10256 D5 -1.02311 0.00001 0.02347 0.00087 0.02437 -0.99874 D6 1.07430 0.00030 0.01355 0.00386 0.01751 1.09181 D7 1.15125 -0.00005 0.02832 0.01635 0.04454 1.19579 D8 -3.02758 -0.00024 0.03725 0.00693 0.04401 -2.98357 D9 -0.93016 0.00005 0.02734 0.00992 0.03714 -0.89302 D10 1.09922 -0.00027 -0.00519 -0.00930 -0.01469 1.08453 D11 -3.00309 -0.00060 -0.00675 -0.02337 -0.03021 -3.03330 D12 -0.98376 -0.00011 -0.00284 -0.01331 -0.01611 -0.99987 D13 2.56233 -0.00077 -0.12000 -0.20982 -0.32989 2.23244 D14 -0.64653 -0.00054 -0.12276 -0.15066 -0.27381 -0.92035 D15 0.37712 -0.00050 -0.12705 -0.20257 -0.32927 0.04785 D16 -2.83175 -0.00027 -0.12981 -0.14341 -0.27319 -3.10494 D17 -1.68938 -0.00087 -0.13460 -0.21615 -0.35054 -2.03993 D18 1.38494 -0.00064 -0.13736 -0.15699 -0.29447 1.09047 D19 0.83279 -0.00034 -0.02408 0.00060 -0.02360 0.80918 D20 2.89247 0.00026 -0.02374 0.00804 -0.01576 2.87671 D21 -1.26876 -0.00017 -0.02881 0.00210 -0.02671 -1.29547 D22 -1.26771 0.00072 -0.03037 0.01591 -0.01453 -1.28225 D23 0.79197 0.00131 -0.03002 0.02334 -0.00669 0.78528 D24 2.91393 0.00088 -0.03509 0.01740 -0.01764 2.89629 D25 2.89066 0.00009 -0.02767 0.01059 -0.01719 2.87347 D26 -1.33284 0.00068 -0.02732 0.01802 -0.00935 -1.34219 D27 0.78912 0.00025 -0.03239 0.01209 -0.02030 0.76882 D28 -2.73179 -0.00016 -0.00756 0.01496 0.00758 -2.72421 D29 -0.62489 0.00018 -0.00078 0.01133 0.01041 -0.61447 D30 1.48896 -0.00003 0.00180 0.01292 0.01469 1.50364 D31 -1.10536 -0.00004 -0.00679 -0.00315 -0.00983 -1.11519 D32 3.12505 0.00005 -0.00550 -0.00634 -0.01179 3.11326 D33 1.00554 0.00006 -0.00270 -0.00297 -0.00561 0.99993 D34 3.11091 0.00022 -0.00835 0.02988 0.02201 3.13291 D35 0.03668 0.00004 -0.00491 -0.02850 -0.03390 0.00279 D36 -0.84436 0.00049 0.00811 -0.00541 0.00275 -0.84161 D37 -2.95817 0.00053 0.00165 -0.00382 -0.00212 -2.96029 D38 1.19996 0.00035 0.00707 -0.00591 0.00119 1.20115 D39 -2.92114 0.00024 0.00618 -0.00549 0.00070 -2.92044 D40 1.24824 0.00028 -0.00028 -0.00390 -0.00417 1.24407 D41 -0.87681 0.00010 0.00515 -0.00599 -0.00086 -0.87767 D42 1.27811 0.00016 0.01065 -0.00802 0.00262 1.28073 D43 -0.83570 0.00020 0.00420 -0.00643 -0.00224 -0.83794 D44 -2.96075 0.00002 0.00962 -0.00853 0.00106 -2.95969 D45 1.46900 0.00007 0.03709 0.04513 0.08230 1.55129 D46 -2.70412 -0.00031 0.04490 0.04560 0.09044 -2.61368 D47 -0.64839 0.00026 0.04227 0.05046 0.09272 -0.55567 D48 0.97095 0.00028 0.00206 0.00833 0.01039 0.98134 D49 3.06362 0.00017 0.00471 0.00528 0.00998 3.07360 D50 -1.09243 0.00037 0.00195 0.01083 0.01280 -1.07963 D51 3.04293 0.00024 -0.00145 0.01177 0.01031 3.05325 D52 -1.14758 0.00014 0.00120 0.00872 0.00990 -1.13767 D53 0.97956 0.00034 -0.00156 0.01427 0.01272 0.99228 D54 -1.13371 0.00014 -0.00049 0.00939 0.00894 -1.12477 D55 0.95897 0.00003 0.00216 0.00634 0.00853 0.96750 D56 3.08611 0.00023 -0.00060 0.01190 0.01135 3.09745 D57 -1.05421 0.00004 0.01202 0.01697 0.02895 -1.02526 D58 3.12678 -0.00005 0.01819 0.01419 0.03239 -3.12401 D59 1.03985 0.00007 0.01223 0.01439 0.02664 1.06650 D60 3.10825 0.00016 -0.00642 -0.00268 -0.00917 3.09909 D61 0.99596 0.00000 -0.01106 0.00193 -0.00908 0.98688 D62 -1.08179 0.00009 -0.00965 -0.00328 -0.01291 -1.09471 Item Value Threshold Converged? Maximum Force 0.007618 0.002500 NO RMS Force 0.000835 0.001667 YES Maximum Displacement 0.461106 0.010000 NO RMS Displacement 0.109219 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539511 0.000000 3 O 1.411379 2.447027 0.000000 4 C 1.518235 2.504571 2.429033 0.000000 5 C 2.533622 1.545907 2.881378 3.874641 0.000000 6 O 2.399100 1.412014 2.921622 2.839199 2.422028 7 C 2.342263 2.885160 1.419912 3.699201 2.507218 8 O 2.415871 3.546877 2.609820 1.351246 4.792035 9 O 2.388502 2.921293 3.559626 1.212048 4.395103 10 C 2.884868 2.548526 2.434047 4.308582 1.526814 11 O 3.762581 2.419248 4.100605 4.905573 1.433588 12 O 3.555934 4.156413 2.289197 4.713709 3.706116 13 O 4.141154 3.763534 3.672009 5.625327 2.386328 14 H 1.107098 2.147559 2.073272 2.097938 2.809846 15 H 2.144216 1.100536 3.359685 2.731718 2.179831 16 H 2.895321 2.181331 3.387301 4.270271 1.097479 17 H 3.189903 1.910398 3.607629 3.794033 2.353359 18 H 2.573399 3.241334 2.064413 3.952887 2.787403 19 H 3.226296 4.233547 3.574304 1.867415 5.592845 20 H 3.287314 2.848765 2.671639 4.502411 2.149348 21 H 4.223235 2.814765 4.785450 5.297817 1.968769 22 H 3.754590 4.657523 2.446909 4.727538 4.418650 23 H 4.614531 4.455265 3.862738 6.059809 3.220484 6 7 8 9 10 6 O 0.000000 7 C 3.564500 0.000000 8 O 3.551299 4.022203 0.000000 9 O 3.264974 4.717146 2.262006 0.000000 10 C 3.074443 1.529768 4.860681 5.147080 0.000000 11 O 2.685584 3.733258 5.814434 5.277465 2.386839 12 O 4.560743 1.395990 4.688075 5.838446 2.355333 13 O 4.374757 2.426078 6.201322 6.418891 1.416135 14 H 3.329867 2.590714 3.072969 2.673242 3.265029 15 H 2.074024 3.812700 3.988831 2.676573 3.479943 16 H 3.354387 2.837605 5.301043 4.672313 2.141980 17 H 0.976806 3.949525 4.518263 4.143890 3.076720 18 H 4.238940 1.106578 4.428368 4.848291 2.171135 19 H 4.135538 4.984938 0.969640 2.293431 5.778705 20 H 2.835055 2.129912 4.868972 5.387157 1.100032 21 H 3.244660 4.438324 6.347205 5.477958 3.180053 22 H 5.106090 1.928054 4.520991 5.885459 3.207557 23 H 4.952582 2.534419 6.451800 6.968382 1.928446 11 12 13 14 15 11 O 0.000000 12 O 4.723607 0.000000 13 O 2.874317 2.832889 0.000000 14 H 4.156087 3.866576 4.271234 0.000000 15 H 2.813430 5.150091 4.529154 2.380357 0.000000 16 H 2.087656 4.091137 2.526582 2.733552 2.421872 17 H 2.073632 4.888167 4.195993 4.017715 2.453534 18 H 4.133871 2.068494 2.659750 2.323423 3.940121 19 H 6.543720 5.648139 7.133433 3.796059 4.505234 20 H 2.543174 2.544574 2.089954 3.946421 3.878011 21 H 0.969345 5.524076 3.493704 4.448466 2.837544 22 H 5.550835 0.971647 3.711171 3.966821 5.598537 23 H 3.728979 2.423216 0.971924 4.785654 5.315152 16 17 18 19 20 16 H 0.000000 17 H 3.340646 0.000000 18 H 2.675220 4.639845 0.000000 19 H 6.085072 5.102501 5.351096 0.000000 20 H 3.042244 2.731555 3.056086 5.758188 0.000000 21 H 2.192793 2.647856 4.656970 7.016035 3.485984 22 H 4.717582 5.567324 2.314457 5.445684 3.435473 23 H 3.423012 4.828658 2.853423 7.409965 2.329811 21 22 23 21 H 0.000000 22 H 6.316344 0.000000 23 H 4.418520 3.295163 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006991 0.163275 -0.534904 2 6 0 -0.363486 -1.189273 -0.179078 3 8 0 -0.365216 1.240208 0.113423 4 6 0 -2.494800 0.124979 -0.234911 5 6 0 1.161502 -1.142670 -0.428207 6 8 0 -0.618817 -1.467315 1.181540 7 6 0 0.993721 1.354651 -0.281979 8 8 0 -2.938863 1.142562 0.535283 9 8 0 -3.209310 -0.750994 -0.672183 10 6 0 1.797382 0.123512 0.140652 11 8 0 1.765502 -2.261271 0.234431 12 8 0 1.558195 2.456008 0.363907 13 8 0 3.129092 0.204293 -0.334177 14 1 0 -0.938975 0.282303 -1.633481 15 1 0 -0.822827 -1.953313 -0.824391 16 1 0 1.368215 -1.178105 -1.505460 17 1 0 0.093843 -2.079927 1.447945 18 1 0 1.039567 1.473940 -1.381153 19 1 0 -3.892368 1.001234 0.640430 20 1 0 1.759248 0.075100 1.238956 21 1 0 1.770495 -3.014157 -0.376114 22 1 0 1.043320 3.241056 0.113504 23 1 0 3.490859 1.037092 0.012532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2156841 0.6240452 0.4561177 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.0442463169 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.178710697 A.U. after 15 cycles Convg = 0.3302D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006663651 RMS 0.001028175 Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 7.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00131 0.00484 0.00713 0.01204 0.01306 Eigenvalues --- 0.01338 0.01351 0.01373 0.02924 0.03252 Eigenvalues --- 0.03486 0.04037 0.04778 0.04811 0.04959 Eigenvalues --- 0.05366 0.05746 0.05788 0.06327 0.06426 Eigenvalues --- 0.06719 0.06882 0.07284 0.08362 0.09108 Eigenvalues --- 0.11052 0.11734 0.14063 0.15920 0.16007 Eigenvalues --- 0.16023 0.16190 0.16797 0.17006 0.18433 Eigenvalues --- 0.19417 0.19796 0.20683 0.24652 0.26133 Eigenvalues --- 0.26982 0.27229 0.27749 0.30434 0.34155 Eigenvalues --- 0.34295 0.34374 0.34391 0.34508 0.36322 Eigenvalues --- 0.37333 0.37932 0.41392 0.41449 0.41803 Eigenvalues --- 0.42607 0.51298 0.51360 0.51399 0.51823 Eigenvalues --- 0.63222 0.84718 1.020571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.13929 -0.06444 -0.28642 0.10992 0.14735 DIIS coeff's: 0.05869 -0.12662 0.02223 Cosine: 0.894 > 0.490 Length: 1.237 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04457596 RMS(Int)= 0.00179258 Iteration 2 RMS(Cart)= 0.00227237 RMS(Int)= 0.00004633 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00004615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004615 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90925 -0.00001 -0.00153 0.00576 0.00431 2.91356 R2 2.66712 0.00017 -0.00124 0.00131 0.00004 2.66716 R3 2.86905 0.00240 -0.00087 0.00202 0.00115 2.87020 R4 2.09211 -0.00049 0.00021 -0.00259 -0.00237 2.08974 R5 2.92134 -0.00077 -0.00012 -0.00251 -0.00255 2.91879 R6 2.66832 0.00045 -0.00070 0.00270 0.00200 2.67032 R7 2.07971 0.00079 -0.00018 0.00132 0.00114 2.08086 R8 2.68324 -0.00089 -0.00165 -0.00055 -0.00228 2.68097 R9 2.55348 -0.00666 -0.00303 -0.00778 -0.01081 2.54268 R10 2.29044 -0.00204 -0.00166 0.00143 -0.00023 2.29021 R11 2.88526 -0.00029 -0.00129 0.00015 -0.00112 2.88414 R12 2.70909 -0.00066 0.00050 -0.00112 -0.00062 2.70847 R13 2.07393 0.00085 0.00068 0.00116 0.00184 2.07577 R14 1.84589 -0.00134 -0.00064 -0.00120 -0.00184 1.84405 R15 2.89084 0.00034 -0.00135 0.00268 0.00124 2.89209 R16 2.63804 -0.00094 -0.00001 -0.00125 -0.00126 2.63678 R17 2.09113 0.00076 0.00039 0.00135 0.00174 2.09287 R18 1.83235 0.00604 -0.00135 0.00627 0.00493 1.83728 R19 2.67611 0.00026 0.00052 0.00012 0.00064 2.67675 R20 2.07876 -0.00039 -0.00021 -0.00100 -0.00121 2.07755 R21 1.83180 -0.00012 -0.00030 -0.00018 -0.00048 1.83132 R22 1.83615 -0.00069 -0.00019 -0.00088 -0.00107 1.83507 R23 1.83667 -0.00057 -0.00028 -0.00061 -0.00090 1.83577 A1 1.95426 0.00016 0.00067 -0.00219 -0.00157 1.95268 A2 1.91961 0.00076 -0.00311 -0.00473 -0.00787 1.91174 A3 1.87353 -0.00020 -0.00120 0.00543 0.00430 1.87782 A4 1.95420 -0.00150 0.00021 -0.00827 -0.00816 1.94604 A5 1.92394 0.00014 0.00213 0.00161 0.00372 1.92766 A6 1.83277 0.00072 0.00128 0.00945 0.01078 1.84355 A7 1.92688 0.00049 0.00018 0.00777 0.00814 1.93502 A8 1.89666 -0.00009 -0.00498 0.00117 -0.00383 1.89283 A9 1.87543 -0.00013 0.00082 0.00048 0.00124 1.87667 A10 1.91729 -0.00036 0.00130 -0.00366 -0.00237 1.91493 A11 1.91576 -0.00041 0.00067 -0.00493 -0.00437 1.91139 A12 1.93140 0.00053 0.00197 -0.00058 0.00138 1.93278 A13 1.94848 -0.00088 -0.00277 0.00083 -0.00201 1.94647 A14 1.99948 -0.00228 0.00164 0.00003 0.00168 2.00116 A15 2.12308 0.00218 -0.00027 -0.00198 -0.00224 2.12084 A16 2.16056 0.00009 -0.00140 0.00180 0.00040 2.16096 A17 1.95605 -0.00067 -0.00189 -0.00255 -0.00436 1.95169 A18 1.89400 0.00006 -0.00043 -0.00323 -0.00375 1.89025 A19 1.92092 0.00011 0.00097 0.00050 0.00147 1.92239 A20 1.87486 0.00044 -0.00034 0.00608 0.00559 1.88045 A21 1.89025 0.00006 -0.00024 -0.00065 -0.00089 1.88935 A22 1.92747 0.00000 0.00204 -0.00001 0.00210 1.92957 A23 1.82799 0.00110 -0.00077 0.00826 0.00749 1.83548 A24 1.94013 0.00059 -0.00018 0.00363 0.00332 1.94344 A25 1.89836 -0.00020 0.00036 0.00090 0.00126 1.89962 A26 1.90175 0.00011 -0.00121 0.00078 -0.00044 1.90131 A27 1.86992 -0.00057 -0.00053 -0.00176 -0.00222 1.86770 A28 1.91709 -0.00049 -0.00037 -0.00329 -0.00369 1.91340 A29 1.93668 0.00057 0.00209 -0.00021 0.00186 1.93854 A30 1.84960 -0.00163 -0.01141 0.00558 -0.00583 1.84378 A31 1.92376 0.00010 -0.00130 -0.00164 -0.00297 1.92079 A32 1.89023 0.00004 -0.00024 0.00134 0.00111 1.89134 A33 1.89764 0.00006 -0.00067 0.00146 0.00080 1.89844 A34 1.93423 -0.00039 -0.00163 -0.00225 -0.00387 1.93036 A35 1.86821 -0.00011 -0.00041 0.00262 0.00219 1.87040 A36 1.94968 0.00032 0.00423 -0.00152 0.00272 1.95239 A37 1.89344 -0.00010 0.00054 -0.00134 -0.00080 1.89264 A38 1.87961 0.00078 0.00170 0.00151 0.00321 1.88282 A39 1.85386 -0.00009 0.00032 -0.00099 -0.00066 1.85319 D1 -0.91800 -0.00057 0.00004 0.00727 0.00731 -0.91069 D2 1.18582 -0.00078 -0.00130 0.00826 0.00694 1.19276 D3 -3.00681 -0.00027 -0.00130 0.00849 0.00716 -2.99966 D4 -3.10256 0.00070 0.00163 0.02318 0.02481 -3.07776 D5 -0.99874 0.00049 0.00028 0.02417 0.02443 -0.97430 D6 1.09181 0.00099 0.00029 0.02440 0.02465 1.11646 D7 1.19579 -0.00043 0.00227 0.01152 0.01381 1.20960 D8 -2.98357 -0.00064 0.00093 0.01251 0.01344 -2.97013 D9 -0.89302 -0.00013 0.00093 0.01274 0.01365 -0.87937 D10 1.08453 -0.00024 0.00062 -0.01038 -0.00969 1.07484 D11 -3.03330 -0.00026 -0.00272 -0.02456 -0.02729 -3.06059 D12 -0.99987 -0.00019 0.00031 -0.01688 -0.01659 -1.01646 D13 2.23244 -0.00016 -0.03719 -0.08921 -0.12633 2.10612 D14 -0.92035 -0.00103 -0.03294 -0.10403 -0.13688 -1.05723 D15 0.04785 0.00016 -0.03584 -0.07679 -0.11268 -0.06483 D16 -3.10494 -0.00071 -0.03159 -0.09160 -0.12323 3.05501 D17 -2.03993 0.00035 -0.03921 -0.08011 -0.11937 -2.15930 D18 1.09047 -0.00053 -0.03496 -0.09493 -0.12992 0.96055 D19 0.80918 0.00013 0.00007 -0.00202 -0.00193 0.80725 D20 2.87671 0.00032 -0.00197 0.00187 -0.00004 2.87667 D21 -1.29547 0.00043 0.00093 0.00015 0.00108 -1.29439 D22 -1.28225 0.00017 0.00525 -0.00604 -0.00079 -1.28304 D23 0.78528 0.00036 0.00322 -0.00214 0.00110 0.78638 D24 2.89629 0.00047 0.00612 -0.00387 0.00222 2.89851 D25 2.87347 0.00001 0.00158 0.00026 0.00184 2.87531 D26 -1.34219 0.00020 -0.00046 0.00416 0.00373 -1.33846 D27 0.76882 0.00031 0.00244 0.00243 0.00485 0.77367 D28 -2.72421 -0.00040 -0.00285 -0.02959 -0.03251 -2.75672 D29 -0.61447 -0.00008 -0.00487 -0.02157 -0.02637 -0.64085 D30 1.50364 -0.00049 -0.00195 -0.03055 -0.03250 1.47114 D31 -1.11519 0.00014 -0.00414 -0.00015 -0.00424 -1.11943 D32 3.11326 0.00062 -0.00362 -0.00068 -0.00425 3.10901 D33 0.99993 -0.00002 -0.00562 -0.00143 -0.00702 0.99291 D34 3.13291 0.00009 0.00280 0.00434 0.00713 3.14004 D35 0.00279 0.00097 -0.00159 0.01955 0.01798 0.02077 D36 -0.84161 0.00021 -0.00269 0.00048 -0.00218 -0.84379 D37 -2.96029 0.00061 0.00028 0.00340 0.00369 -2.95660 D38 1.20115 0.00017 -0.00435 0.00357 -0.00075 1.20040 D39 -2.92044 0.00024 -0.00064 0.00206 0.00142 -2.91902 D40 1.24407 0.00064 0.00232 0.00498 0.00729 1.25136 D41 -0.87767 0.00019 -0.00230 0.00515 0.00284 -0.87483 D42 1.28073 -0.00004 -0.00277 -0.00096 -0.00371 1.27702 D43 -0.83794 0.00036 0.00020 0.00196 0.00216 -0.83578 D44 -2.95969 -0.00009 -0.00442 0.00213 -0.00228 -2.96197 D45 1.55129 0.00004 0.00884 0.00447 0.01320 1.56449 D46 -2.61368 -0.00046 0.00584 0.00311 0.00907 -2.60461 D47 -0.55567 -0.00013 0.00659 0.00590 0.01248 -0.54319 D48 0.98134 0.00048 0.00627 0.00397 0.01027 0.99160 D49 3.07360 0.00034 0.00413 0.00313 0.00725 3.08085 D50 -1.07963 0.00042 0.00807 0.00159 0.00966 -1.06997 D51 3.05325 0.00022 0.00624 0.00603 0.01230 3.06555 D52 -1.13767 0.00008 0.00409 0.00519 0.00928 -1.12839 D53 0.99228 0.00016 0.00804 0.00365 0.01169 1.00397 D54 -1.12477 0.00028 0.00825 0.00283 0.01112 -1.11365 D55 0.96750 0.00014 0.00611 0.00198 0.00810 0.97560 D56 3.09745 0.00022 0.01005 0.00045 0.01051 3.10796 D57 -1.02526 -0.00010 0.00293 0.00144 0.00429 -1.02097 D58 -3.12401 -0.00037 0.00324 -0.00238 0.00091 -3.12311 D59 1.06650 0.00026 0.00282 0.00284 0.00569 1.07219 D60 3.09909 -0.00001 -0.00020 0.00272 0.00252 3.10161 D61 0.98688 0.00008 0.00257 0.00527 0.00785 0.99473 D62 -1.09471 0.00028 0.00143 0.00447 0.00589 -1.08882 Item Value Threshold Converged? Maximum Force 0.006664 0.002500 NO RMS Force 0.001028 0.001667 YES Maximum Displacement 0.206204 0.010000 NO RMS Displacement 0.044435 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541790 0.000000 3 O 1.411399 2.447672 0.000000 4 C 1.518844 2.500009 2.422862 0.000000 5 C 2.541529 1.544558 2.886859 3.874855 0.000000 6 O 2.398534 1.413074 2.922579 2.815049 2.419740 7 C 2.339684 2.876498 1.418706 3.694549 2.504672 8 O 2.412997 3.486732 2.600346 1.345527 4.743910 9 O 2.387476 2.970069 3.552765 1.211926 4.434739 10 C 2.888211 2.543171 2.436380 4.300833 1.526223 11 O 3.765953 2.414609 4.105508 4.893549 1.433259 12 O 3.554169 4.150916 2.288704 4.708021 3.702956 13 O 4.144951 3.760098 3.671542 5.622060 2.387063 14 H 1.105842 2.151877 2.074951 2.105871 2.829369 15 H 2.147579 1.101141 3.361211 2.739083 2.175883 16 H 2.905039 2.181944 3.391606 4.282719 1.098450 17 H 3.198321 1.915854 3.625743 3.770455 2.366315 18 H 2.567122 3.224462 2.063760 3.956329 2.776318 19 H 3.223365 4.182418 3.566772 1.860400 5.551465 20 H 3.286725 2.842904 2.672102 4.481752 2.148949 21 H 4.229450 2.815771 4.790605 5.295274 1.967758 22 H 3.753932 4.653967 2.447319 4.727579 4.417329 23 H 4.615920 4.449772 3.859902 6.052564 3.220195 6 7 8 9 10 6 O 0.000000 7 C 3.558004 0.000000 8 O 3.422011 4.017593 0.000000 9 O 3.331441 4.709505 2.257022 0.000000 10 C 3.067310 1.530427 4.809857 5.168602 0.000000 11 O 2.677991 3.734624 5.727373 5.327943 2.390979 12 O 4.559750 1.395323 4.684019 5.828786 2.353425 13 O 4.369866 2.423667 6.164246 6.438361 1.416476 14 H 3.330152 2.598079 3.119396 2.635185 3.282450 15 H 2.076377 3.803812 3.951395 2.737206 3.474379 16 H 3.354697 2.832427 5.290138 4.703622 2.141515 17 H 0.975830 3.965768 4.387839 4.206012 3.094493 18 H 4.226619 1.107499 4.466349 4.823412 2.169694 19 H 4.019849 4.981586 0.972247 2.283266 5.734888 20 H 2.825877 2.131675 4.776841 5.414320 1.099391 21 H 3.246100 4.435855 6.275983 5.537006 3.180618 22 H 5.106933 1.929203 4.550983 5.864087 3.207028 23 H 4.944474 2.533815 6.414665 6.979278 1.927954 11 12 13 14 15 11 O 0.000000 12 O 4.727065 0.000000 13 O 2.884921 2.821826 0.000000 14 H 4.170570 3.870347 4.291500 0.000000 15 H 2.803553 5.143611 4.525188 2.382358 0.000000 16 H 2.089597 4.082122 2.526065 2.757680 2.420058 17 H 2.077810 4.912236 4.216157 4.028651 2.447686 18 H 4.126834 2.069929 2.656967 2.327398 3.920767 19 H 6.463029 5.645735 7.101445 3.832429 4.472989 20 H 2.548032 2.549553 2.091633 3.957466 3.872133 21 H 0.969092 5.522110 3.497649 4.463752 2.833360 22 H 5.554553 0.971078 3.701495 3.968841 5.594369 23 H 3.737637 2.411947 0.971450 4.803951 5.309846 16 17 18 19 20 16 H 0.000000 17 H 3.352189 0.000000 18 H 2.659254 4.646575 0.000000 19 H 6.078070 4.977931 5.384936 0.000000 20 H 3.042191 2.751133 3.056315 5.676351 0.000000 21 H 2.191305 2.654059 4.643585 6.950402 3.489048 22 H 4.710670 5.590931 2.320219 5.473072 3.439442 23 H 3.422545 4.847439 2.858053 7.377267 2.329096 21 22 23 21 H 0.000000 22 H 6.315165 0.000000 23 H 4.421341 3.285233 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006294 0.174822 -0.555331 2 6 0 -0.368522 -1.181112 -0.192282 3 8 0 -0.359849 1.250074 0.091191 4 6 0 -2.489809 0.141256 -0.231383 5 6 0 1.158223 -1.150714 -0.424202 6 8 0 -0.638802 -1.452592 1.167875 7 6 0 1.002351 1.345685 -0.293514 8 8 0 -2.892204 1.070979 0.654132 9 8 0 -3.235828 -0.654240 -0.759972 10 6 0 1.794098 0.112907 0.148757 11 8 0 1.738228 -2.275319 0.248917 12 8 0 1.574020 2.447956 0.342977 13 8 0 3.131482 0.187832 -0.311888 14 1 0 -0.943683 0.290304 -1.653343 15 1 0 -0.823897 -1.945905 -0.840538 16 1 0 1.378340 -1.189358 -1.499678 17 1 0 0.047438 -2.089791 1.442276 18 1 0 1.058445 1.448501 -1.394802 19 1 0 -3.848539 0.933279 0.762419 20 1 0 1.740829 0.069523 1.246000 21 1 0 1.751886 -3.025818 -0.364030 22 1 0 1.069779 3.236398 0.083952 23 1 0 3.492742 1.018281 0.039622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190201 0.6228347 0.4592335 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.7596146314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.179038153 A.U. after 12 cycles Convg = 0.9490D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003753287 RMS 0.000581058 Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 3.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00160 0.00469 0.00632 0.01197 0.01315 Eigenvalues --- 0.01338 0.01360 0.01376 0.02751 0.03269 Eigenvalues --- 0.03911 0.03984 0.04781 0.04925 0.04934 Eigenvalues --- 0.05325 0.05749 0.05807 0.06296 0.06390 Eigenvalues --- 0.06663 0.06859 0.07308 0.08346 0.09107 Eigenvalues --- 0.10682 0.11396 0.13922 0.15863 0.15953 Eigenvalues --- 0.16008 0.16182 0.16877 0.17028 0.18172 Eigenvalues --- 0.18575 0.19717 0.20587 0.23089 0.26130 Eigenvalues --- 0.27042 0.27360 0.27673 0.30474 0.33921 Eigenvalues --- 0.34211 0.34339 0.34390 0.34438 0.35843 Eigenvalues --- 0.37274 0.37913 0.41347 0.41456 0.41756 Eigenvalues --- 0.42680 0.51260 0.51348 0.51376 0.51418 Eigenvalues --- 0.63340 0.72866 1.013581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.506 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.26977 -0.43781 0.16804 Cosine: 0.954 > 0.840 Length: 1.061 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01844898 RMS(Int)= 0.00022758 Iteration 2 RMS(Cart)= 0.00025773 RMS(Int)= 0.00003457 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91356 -0.00075 -0.00002 -0.00368 -0.00368 2.90988 R2 2.66716 0.00102 0.00095 0.00523 0.00618 2.67334 R3 2.87020 0.00219 0.00276 0.00476 0.00753 2.87772 R4 2.08974 -0.00069 -0.00050 -0.00303 -0.00352 2.08622 R5 2.91879 0.00031 -0.00041 0.00046 0.00002 2.91881 R6 2.67032 -0.00050 0.00050 -0.00159 -0.00110 2.66923 R7 2.08086 0.00067 0.00084 0.00218 0.00302 2.08387 R8 2.68097 -0.00040 -0.00052 -0.00044 -0.00092 2.68004 R9 2.54268 -0.00266 -0.00127 -0.00787 -0.00914 2.53353 R10 2.29021 -0.00041 -0.00093 0.00017 -0.00076 2.28945 R11 2.88414 -0.00022 -0.00005 -0.00188 -0.00195 2.88220 R12 2.70847 -0.00043 -0.00095 -0.00139 -0.00235 2.70612 R13 2.07577 0.00021 0.00073 0.00104 0.00177 2.07754 R14 1.84405 -0.00076 -0.00071 -0.00223 -0.00294 1.84111 R15 2.89209 0.00027 0.00100 0.00279 0.00376 2.89585 R16 2.63678 -0.00047 -0.00087 -0.00095 -0.00182 2.63496 R17 2.09287 0.00031 0.00068 0.00101 0.00169 2.09456 R18 1.83728 0.00375 0.00297 0.00505 0.00802 1.84530 R19 2.67675 0.00007 0.00003 0.00066 0.00070 2.67745 R20 2.07755 -0.00009 -0.00040 -0.00086 -0.00126 2.07628 R21 1.83132 0.00007 0.00000 0.00029 0.00029 1.83161 R22 1.83507 -0.00022 -0.00039 -0.00054 -0.00093 1.83414 R23 1.83577 -0.00013 -0.00027 -0.00034 -0.00061 1.83517 A1 1.95268 0.00002 -0.00090 -0.00234 -0.00328 1.94941 A2 1.91174 0.00045 0.00193 0.00074 0.00260 1.91434 A3 1.87782 -0.00016 0.00221 0.00108 0.00326 1.88109 A4 1.94604 -0.00053 -0.00532 -0.00613 -0.01144 1.93460 A5 1.92766 0.00007 -0.00087 0.00157 0.00073 1.92839 A6 1.84355 0.00017 0.00343 0.00579 0.00926 1.85281 A7 1.93502 0.00030 0.00094 -0.00027 0.00059 1.93561 A8 1.89283 -0.00028 0.00101 -0.00684 -0.00577 1.88706 A9 1.87667 -0.00018 0.00027 0.00271 0.00300 1.87967 A10 1.91493 -0.00002 -0.00099 0.00137 0.00037 1.91530 A11 1.91139 -0.00018 -0.00159 -0.00054 -0.00209 1.90931 A12 1.93278 0.00036 0.00040 0.00357 0.00397 1.93675 A13 1.94647 -0.00035 -0.00177 0.00171 -0.00006 1.94641 A14 2.00116 -0.00192 -0.00468 -0.00662 -0.01135 1.98981 A15 2.12084 0.00153 0.00476 0.00539 0.01010 2.13094 A16 2.16096 0.00040 -0.00047 0.00198 0.00146 2.16242 A17 1.95169 -0.00031 -0.00219 -0.00737 -0.00965 1.94204 A18 1.89025 0.00039 -0.00034 0.00561 0.00536 1.89561 A19 1.92239 0.00003 0.00106 0.00133 0.00234 1.92473 A20 1.88045 -0.00002 0.00058 0.00597 0.00657 1.88702 A21 1.88935 0.00006 -0.00048 -0.00306 -0.00350 1.88585 A22 1.92957 -0.00016 0.00138 -0.00247 -0.00110 1.92847 A23 1.83548 -0.00058 0.00240 -0.00527 -0.00287 1.83262 A24 1.94344 0.00028 0.00171 0.00549 0.00715 1.95059 A25 1.89962 -0.00016 0.00029 0.00004 0.00034 1.89996 A26 1.90131 0.00011 -0.00025 -0.00034 -0.00055 1.90077 A27 1.86770 -0.00019 -0.00124 -0.00156 -0.00279 1.86490 A28 1.91340 -0.00035 -0.00191 -0.00477 -0.00667 1.90673 A29 1.93854 0.00031 0.00144 0.00125 0.00266 1.94120 A30 1.84378 -0.00038 -0.00140 -0.00154 -0.00293 1.84084 A31 1.92079 0.00007 -0.00050 -0.00373 -0.00427 1.91652 A32 1.89134 0.00004 0.00073 0.00173 0.00243 1.89377 A33 1.89844 0.00000 0.00043 0.00108 0.00153 1.89997 A34 1.93036 -0.00024 -0.00209 -0.00409 -0.00612 1.92423 A35 1.87040 -0.00002 0.00056 0.00298 0.00352 1.87392 A36 1.95239 0.00015 0.00087 0.00196 0.00283 1.95522 A37 1.89264 0.00004 -0.00042 -0.00078 -0.00120 1.89144 A38 1.88282 0.00035 0.00147 0.00243 0.00390 1.88672 A39 1.85319 -0.00002 -0.00015 -0.00039 -0.00054 1.85265 D1 -0.91069 -0.00020 -0.00359 -0.01232 -0.01589 -0.92658 D2 1.19276 -0.00022 -0.00360 -0.01517 -0.01875 1.17401 D3 -2.99966 -0.00004 -0.00239 -0.01318 -0.01555 -3.01521 D4 -3.07776 0.00014 0.00251 -0.00333 -0.00082 -3.07857 D5 -0.97430 0.00012 0.00250 -0.00618 -0.00368 -0.97798 D6 1.11646 0.00029 0.00371 -0.00420 -0.00047 1.11599 D7 1.20960 -0.00021 -0.00376 -0.01110 -0.01485 1.19475 D8 -2.97013 -0.00022 -0.00377 -0.01395 -0.01771 -2.98784 D9 -0.87937 -0.00005 -0.00256 -0.01196 -0.01451 -0.89387 D10 1.07484 -0.00018 -0.00015 -0.00921 -0.00940 1.06544 D11 -3.06059 0.00004 -0.00228 -0.01446 -0.01669 -3.07728 D12 -1.01646 -0.00003 -0.00177 -0.01009 -0.01185 -1.02831 D13 2.10612 -0.00034 0.02136 -0.03333 -0.01200 2.09412 D14 -1.05723 0.00018 0.00909 0.00381 0.01296 -1.04427 D15 -0.06483 -0.00032 0.02493 -0.02658 -0.00174 -0.06657 D16 3.05501 0.00020 0.01266 0.01057 0.02322 3.07823 D17 -2.15930 -0.00022 0.02670 -0.02866 -0.00197 -2.16126 D18 0.96055 0.00030 0.01443 0.00848 0.02299 0.98354 D19 0.80725 0.00020 0.00344 0.02510 0.02859 0.83584 D20 2.87667 0.00024 0.00264 0.03163 0.03429 2.91096 D21 -1.29439 0.00031 0.00478 0.03292 0.03775 -1.25664 D22 -1.28304 0.00037 0.00223 0.03289 0.03514 -1.24789 D23 0.78638 0.00040 0.00142 0.03942 0.04085 0.82723 D24 2.89851 0.00048 0.00356 0.04072 0.04431 2.94282 D25 2.87531 0.00005 0.00338 0.02794 0.03133 2.90664 D26 -1.33846 0.00008 0.00258 0.03447 0.03704 -1.30142 D27 0.77367 0.00015 0.00472 0.03576 0.04050 0.81417 D28 -2.75672 -0.00023 -0.01004 -0.02486 -0.03488 -2.79161 D29 -0.64085 -0.00005 -0.00886 -0.02862 -0.03751 -0.67836 D30 1.47114 -0.00005 -0.01124 -0.02608 -0.03731 1.43383 D31 -1.11943 0.00025 0.00051 0.01279 0.01330 -1.10613 D32 3.10901 0.00041 0.00083 0.01144 0.01227 3.12128 D33 0.99291 0.00006 -0.00095 0.01010 0.00915 1.00206 D34 3.14004 0.00065 -0.00177 0.03158 0.02968 -3.11346 D35 0.02077 0.00010 0.01055 -0.00657 0.00409 0.02486 D36 -0.84379 0.00013 -0.00105 -0.01617 -0.01717 -0.86096 D37 -2.95660 0.00036 0.00135 -0.00998 -0.00861 -2.96520 D38 1.20040 0.00015 -0.00040 -0.01407 -0.01446 1.18594 D39 -2.91902 -0.00015 0.00027 -0.02251 -0.02220 -2.94122 D40 1.25136 0.00007 0.00267 -0.01632 -0.01363 1.23773 D41 -0.87483 -0.00014 0.00091 -0.02041 -0.01949 -0.89432 D42 1.27702 0.00001 -0.00144 -0.02123 -0.02261 1.25441 D43 -0.83578 0.00024 0.00096 -0.01503 -0.01405 -0.84983 D44 -2.96197 0.00003 -0.00079 -0.01912 -0.01990 -2.98187 D45 1.56449 0.00000 -0.01027 -0.01630 -0.02657 1.53793 D46 -2.60461 -0.00016 -0.01275 -0.01846 -0.03124 -2.63585 D47 -0.54319 -0.00018 -0.01221 -0.01999 -0.03218 -0.57537 D48 0.99160 0.00020 0.00102 0.00148 0.00249 0.99409 D49 3.08085 0.00014 0.00028 -0.00135 -0.00105 3.07980 D50 -1.06997 0.00017 0.00045 0.00050 0.00096 -1.06901 D51 3.06555 0.00005 0.00159 0.00366 0.00522 3.07077 D52 -1.12839 -0.00001 0.00084 0.00083 0.00168 -1.12671 D53 1.00397 0.00002 0.00102 0.00268 0.00369 1.00767 D54 -1.11365 0.00012 0.00150 0.00153 0.00303 -1.11062 D55 0.97560 0.00006 0.00075 -0.00130 -0.00051 0.97508 D56 3.10796 0.00009 0.00093 0.00055 0.00150 3.10946 D57 -1.02097 -0.00012 -0.00371 -0.00712 -0.01086 -1.03183 D58 -3.12311 -0.00026 -0.00520 -0.01279 -0.01797 -3.14108 D59 1.07219 0.00010 -0.00294 -0.00674 -0.00967 1.06252 D60 3.10161 0.00001 0.00222 0.00385 0.00605 3.10766 D61 0.99473 0.00004 0.00364 0.00983 0.01348 1.00821 D62 -1.08882 0.00013 0.00376 0.00753 0.01130 -1.07751 Item Value Threshold Converged? Maximum Force 0.003753 0.002500 NO RMS Force 0.000581 0.001667 YES Maximum Displacement 0.066509 0.010000 NO RMS Displacement 0.018487 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539844 0.000000 3 O 1.414671 2.445975 0.000000 4 C 1.522826 2.503952 2.419386 0.000000 5 C 2.540452 1.544566 2.892001 3.879109 0.000000 6 O 2.391481 1.412495 2.902825 2.813837 2.419597 7 C 2.341931 2.868908 1.418218 3.694335 2.501715 8 O 2.403700 3.474073 2.574923 1.340688 4.730457 9 O 2.397346 2.978274 3.555025 1.211524 4.445084 10 C 2.890556 2.533993 2.443575 4.301176 1.525192 11 O 3.770884 2.418284 4.124159 4.905442 1.432018 12 O 3.556332 4.139492 2.287805 4.704431 3.698608 13 O 4.146550 3.756593 3.673176 5.623738 2.388593 14 H 1.103978 2.151277 2.076865 2.115060 2.822791 15 H 2.149304 1.102739 3.364757 2.745654 2.175537 16 H 2.888159 2.184357 3.376709 4.276727 1.099387 17 H 3.195281 1.912264 3.623693 3.764922 2.376694 18 H 2.572579 3.221568 2.063624 3.966216 2.766033 19 H 3.220232 4.169695 3.546948 1.857279 5.539359 20 H 3.287442 2.825966 2.683209 4.475830 2.148680 21 H 4.214822 2.806262 4.794568 5.285414 1.965966 22 H 3.766106 4.652207 2.454098 4.737216 4.415908 23 H 4.618796 4.442627 3.861549 6.052120 3.220579 6 7 8 9 10 6 O 0.000000 7 C 3.526174 0.000000 8 O 3.400225 3.992461 0.000000 9 O 3.329867 4.720229 2.253217 0.000000 10 C 3.036205 1.532419 4.786913 5.174702 0.000000 11 O 2.703724 3.738468 5.729470 5.335562 2.394850 12 O 4.517307 1.394359 4.654216 5.833861 2.351885 13 O 4.345904 2.420488 6.139574 6.451254 1.416844 14 H 3.325872 2.605765 3.116641 2.662935 3.286754 15 H 2.079884 3.807155 3.945385 2.750281 3.471187 16 H 3.360328 2.814682 5.264442 4.715016 2.138697 17 H 0.974272 3.953471 4.367043 4.191326 3.081945 18 H 4.204598 1.108393 4.453228 4.851751 2.167185 19 H 3.990460 4.963001 0.976490 2.277915 5.712119 20 H 2.780405 2.135576 4.750008 5.405574 1.098723 21 H 3.265530 4.435675 6.259047 5.522804 3.189413 22 H 5.077603 1.930603 4.537775 5.883748 3.207544 23 H 4.908413 2.534400 6.385468 6.989682 1.927678 11 12 13 14 15 11 O 0.000000 12 O 4.732301 0.000000 13 O 2.884311 2.813187 0.000000 14 H 4.161351 3.879519 4.295512 0.000000 15 H 2.789039 5.142457 4.530460 2.391396 0.000000 16 H 2.088458 4.064952 2.530894 2.732404 2.434144 17 H 2.116893 4.891986 4.211294 4.025169 2.433503 18 H 4.115148 2.071642 2.646611 2.340158 3.932980 19 H 6.460699 5.619504 7.079571 3.843751 4.467750 20 H 2.563284 2.552411 2.093385 3.959456 3.855500 21 H 0.969245 5.526817 3.516062 4.434665 2.801245 22 H 5.562459 0.970588 3.687776 3.985800 5.603645 23 H 3.737183 2.405608 0.971128 4.813515 5.312877 16 17 18 19 20 16 H 0.000000 17 H 3.371215 0.000000 18 H 2.629155 4.638036 0.000000 19 H 6.060604 4.943732 5.384933 0.000000 20 H 3.041805 2.726004 3.056510 5.642071 0.000000 21 H 2.195826 2.686316 4.628061 6.929478 3.505515 22 H 4.690063 5.580972 2.321396 5.466653 3.447279 23 H 3.426089 4.831586 2.857145 7.349844 2.326710 21 22 23 21 H 0.000000 22 H 6.318632 0.000000 23 H 4.439068 3.272660 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008035 0.163252 -0.570154 2 6 0 -0.364467 -1.180786 -0.182210 3 8 0 -0.369468 1.252338 0.068140 4 6 0 -2.493802 0.135521 -0.237398 5 6 0 1.160711 -1.151740 -0.424436 6 8 0 -0.625803 -1.414271 1.186121 7 6 0 0.997622 1.341477 -0.298549 8 8 0 -2.874354 1.076778 0.638193 9 8 0 -3.248330 -0.675424 -0.728160 10 6 0 1.789242 0.110739 0.156344 11 8 0 1.748705 -2.282690 0.228165 12 8 0 1.564201 2.444720 0.338694 13 8 0 3.129318 0.194904 -0.295940 14 1 0 -0.940777 0.264943 -1.667378 15 1 0 -0.820150 -1.964316 -0.810275 16 1 0 1.375837 -1.174532 -1.502330 17 1 0 0.042751 -2.066722 1.462796 18 1 0 1.068478 1.434619 -1.400746 19 1 0 -3.829333 0.930084 0.779713 20 1 0 1.726257 0.066968 1.252387 21 1 0 1.734988 -3.031587 -0.386979 22 1 0 1.074933 3.236342 0.063026 23 1 0 3.485239 1.022586 0.066487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230803 0.6238753 0.4600217 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.3812329558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.179139515 A.U. after 11 cycles Convg = 0.7120D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001549693 RMS 0.000309021 Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.21D-01 RLast= 1.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00151 0.00506 0.00603 0.01186 0.01299 Eigenvalues --- 0.01343 0.01360 0.01373 0.03010 0.03308 Eigenvalues --- 0.03806 0.04229 0.04787 0.04928 0.05029 Eigenvalues --- 0.05328 0.05763 0.05819 0.06336 0.06395 Eigenvalues --- 0.06655 0.06823 0.07266 0.08372 0.09085 Eigenvalues --- 0.10622 0.11282 0.14211 0.15841 0.15957 Eigenvalues --- 0.16008 0.16149 0.16855 0.16967 0.18528 Eigenvalues --- 0.19470 0.19649 0.20834 0.23139 0.26421 Eigenvalues --- 0.27033 0.27357 0.27643 0.30464 0.33650 Eigenvalues --- 0.34242 0.34338 0.34388 0.34439 0.35543 Eigenvalues --- 0.37180 0.37929 0.41309 0.41462 0.41794 Eigenvalues --- 0.42672 0.51304 0.51363 0.51404 0.51777 Eigenvalues --- 0.63893 0.73302 1.017761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.65116 0.52045 -0.18665 0.01811 0.05847 DIIS coeff's: -0.07697 -0.02495 0.08402 -0.03339 -0.01026 Cosine: 0.518 > 0.500 Length: 1.761 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01068036 RMS(Int)= 0.00013096 Iteration 2 RMS(Cart)= 0.00012921 RMS(Int)= 0.00004766 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90988 -0.00031 0.00149 -0.00239 -0.00086 2.90902 R2 2.67334 -0.00008 -0.00239 0.00143 -0.00097 2.67237 R3 2.87772 0.00085 -0.00185 0.00287 0.00102 2.87875 R4 2.08622 0.00029 0.00098 -0.00058 0.00040 2.08662 R5 2.91881 -0.00059 -0.00123 0.00002 -0.00115 2.91766 R6 2.66923 0.00049 0.00114 -0.00074 0.00040 2.66963 R7 2.08387 -0.00017 -0.00077 0.00032 -0.00045 2.08342 R8 2.68004 -0.00016 -0.00045 0.00019 -0.00031 2.67973 R9 2.53353 0.00155 0.00213 -0.00088 0.00125 2.53478 R10 2.28945 0.00027 0.00076 -0.00053 0.00022 2.28967 R11 2.88220 -0.00009 -0.00044 0.00068 0.00025 2.88245 R12 2.70612 -0.00062 0.00070 -0.00127 -0.00057 2.70555 R13 2.07754 -0.00013 -0.00010 -0.00034 -0.00044 2.07710 R14 1.84111 0.00061 0.00054 0.00033 0.00087 1.84198 R15 2.89585 0.00001 -0.00180 0.00171 -0.00013 2.89572 R16 2.63496 0.00004 0.00032 -0.00016 0.00016 2.63512 R17 2.09456 -0.00015 -0.00028 -0.00003 -0.00031 2.09424 R18 1.84530 0.00001 -0.00116 0.00079 -0.00037 1.84492 R19 2.67745 -0.00024 -0.00008 -0.00033 -0.00041 2.67703 R20 2.07628 0.00016 0.00043 -0.00003 0.00040 2.07669 R21 1.83161 -0.00003 -0.00036 0.00025 -0.00011 1.83149 R22 1.83414 0.00015 0.00003 0.00021 0.00024 1.83439 R23 1.83517 0.00014 -0.00005 0.00025 0.00020 1.83537 A1 1.94941 0.00006 0.00029 0.00127 0.00166 1.95107 A2 1.91434 -0.00053 -0.00104 -0.00169 -0.00280 1.91154 A3 1.88109 0.00010 -0.00056 -0.00130 -0.00181 1.87927 A4 1.93460 0.00070 0.00279 0.00374 0.00644 1.94104 A5 1.92839 -0.00026 -0.00026 -0.00142 -0.00167 1.92672 A6 1.85281 -0.00010 -0.00147 -0.00087 -0.00228 1.85053 A7 1.93561 -0.00014 -0.00057 0.00073 0.00037 1.93598 A8 1.88706 0.00060 0.00213 0.00025 0.00233 1.88939 A9 1.87967 -0.00011 -0.00087 -0.00071 -0.00162 1.87805 A10 1.91530 -0.00040 -0.00088 -0.00043 -0.00137 1.91393 A11 1.90931 0.00014 0.00021 0.00055 0.00066 1.90996 A12 1.93675 -0.00009 -0.00001 -0.00039 -0.00035 1.93640 A13 1.94641 0.00014 -0.00044 0.00039 0.00009 1.94650 A14 1.98981 0.00078 0.00323 0.00047 0.00369 1.99351 A15 2.13094 -0.00096 -0.00356 -0.00070 -0.00427 2.12668 A16 2.16242 0.00018 0.00034 0.00023 0.00056 2.16298 A17 1.94204 0.00037 0.00197 -0.00016 0.00199 1.94403 A18 1.89561 -0.00052 -0.00257 -0.00066 -0.00335 1.89226 A19 1.92473 -0.00002 -0.00036 0.00026 -0.00013 1.92461 A20 1.88702 -0.00006 -0.00196 -0.00016 -0.00224 1.88478 A21 1.88585 -0.00012 0.00120 0.00019 0.00136 1.88721 A22 1.92847 0.00037 0.00181 0.00054 0.00240 1.93087 A23 1.83262 0.00051 0.00320 -0.00239 0.00082 1.83343 A24 1.95059 -0.00012 -0.00164 0.00132 -0.00029 1.95030 A25 1.89996 -0.00009 -0.00052 -0.00064 -0.00119 1.89877 A26 1.90077 0.00008 0.00016 0.00074 0.00088 1.90165 A27 1.86490 0.00011 0.00026 -0.00018 0.00006 1.86496 A28 1.90673 0.00003 0.00166 -0.00099 0.00066 1.90740 A29 1.94120 -0.00002 0.00008 -0.00025 -0.00017 1.94104 A30 1.84084 0.00041 -0.00020 0.00085 0.00065 1.84149 A31 1.91652 -0.00030 0.00092 0.00007 0.00106 1.91758 A32 1.89377 0.00013 -0.00089 0.00051 -0.00044 1.89333 A33 1.89997 0.00011 -0.00033 0.00071 0.00036 1.90033 A34 1.92423 0.00009 0.00148 -0.00091 0.00051 1.92475 A35 1.87392 0.00006 -0.00094 -0.00011 -0.00106 1.87286 A36 1.95522 -0.00010 -0.00018 -0.00024 -0.00040 1.95483 A37 1.89144 -0.00008 0.00034 -0.00025 0.00009 1.89153 A38 1.88672 -0.00014 -0.00093 0.00031 -0.00061 1.88610 A39 1.85265 -0.00005 0.00015 -0.00025 -0.00010 1.85255 D1 -0.92658 0.00022 0.00312 0.00016 0.00324 -0.92334 D2 1.17401 0.00002 0.00305 0.00023 0.00326 1.17727 D3 -3.01521 0.00019 0.00379 -0.00049 0.00323 -3.01198 D4 -3.07857 -0.00034 0.00016 -0.00429 -0.00414 -3.08272 D5 -0.97798 -0.00053 0.00009 -0.00422 -0.00412 -0.98210 D6 1.11599 -0.00036 0.00082 -0.00494 -0.00415 1.11184 D7 1.19475 0.00000 0.00266 -0.00167 0.00099 1.19574 D8 -2.98784 -0.00019 0.00258 -0.00161 0.00101 -2.98683 D9 -0.89387 -0.00002 0.00332 -0.00233 0.00098 -0.89289 D10 1.06544 -0.00005 0.00262 -0.00264 0.00003 1.06547 D11 -3.07728 -0.00019 0.00344 -0.00124 0.00223 -3.07505 D12 -1.02831 -0.00005 0.00323 -0.00088 0.00235 -1.02596 D13 2.09412 0.00036 -0.01597 -0.00379 -0.01970 2.07442 D14 -1.04427 -0.00028 -0.02639 -0.00397 -0.03032 -1.07460 D15 -0.06657 0.00018 -0.01746 -0.00678 -0.02427 -0.09084 D16 3.07823 -0.00047 -0.02788 -0.00697 -0.03490 3.04334 D17 -2.16126 0.00017 -0.01783 -0.00662 -0.02444 -2.18570 D18 0.98354 -0.00048 -0.02824 -0.00680 -0.03506 0.94848 D19 0.83584 0.00010 -0.00627 0.00067 -0.00558 0.83026 D20 2.91096 -0.00008 -0.00923 -0.00005 -0.00925 2.90171 D21 -1.25664 0.00003 -0.00885 0.00036 -0.00850 -1.26514 D22 -1.24789 -0.00029 -0.00801 0.00018 -0.00783 -1.25572 D23 0.82723 -0.00048 -0.01097 -0.00054 -0.01150 0.81573 D24 2.94282 -0.00037 -0.01059 -0.00013 -0.01075 2.93207 D25 2.90664 -0.00003 -0.00754 0.00059 -0.00694 2.89970 D26 -1.30142 -0.00021 -0.01050 -0.00013 -0.01061 -1.31204 D27 0.81417 -0.00010 -0.01013 0.00028 -0.00987 0.80430 D28 -2.79161 0.00003 0.00310 -0.00200 0.00098 -2.79062 D29 -0.67836 -0.00002 0.00317 -0.00122 0.00205 -0.67630 D30 1.43383 -0.00016 0.00281 -0.00107 0.00174 1.43557 D31 -1.10613 -0.00003 -0.00367 0.00383 0.00016 -1.10597 D32 3.12128 -0.00004 -0.00267 0.00368 0.00100 3.12229 D33 1.00206 -0.00002 -0.00255 0.00393 0.00140 1.00346 D34 -3.11346 -0.00033 -0.00942 0.00376 -0.00563 -3.11908 D35 0.02486 0.00033 0.00132 0.00395 0.00524 0.03010 D36 -0.86096 -0.00021 0.00366 0.00071 0.00433 -0.85664 D37 -2.96520 -0.00022 0.00188 0.00148 0.00333 -2.96187 D38 1.18594 -0.00025 0.00285 0.00102 0.00386 1.18980 D39 -2.94122 0.00025 0.00698 0.00173 0.00866 -2.93256 D40 1.23773 0.00024 0.00520 0.00249 0.00767 1.24539 D41 -0.89432 0.00021 0.00617 0.00204 0.00820 -0.88612 D42 1.25441 -0.00009 0.00524 0.00106 0.00629 1.26070 D43 -0.84983 -0.00010 0.00346 0.00183 0.00530 -0.84453 D44 -2.98187 -0.00013 0.00443 0.00138 0.00583 -2.97604 D45 1.53793 -0.00019 0.01007 -0.00645 0.00354 1.54147 D46 -2.63585 -0.00008 0.00971 -0.00713 0.00268 -2.63317 D47 -0.57537 -0.00006 0.01105 -0.00668 0.00436 -0.57101 D48 0.99409 -0.00003 -0.00023 -0.00209 -0.00227 0.99182 D49 3.07980 0.00000 0.00014 -0.00199 -0.00183 3.07797 D50 -1.06901 -0.00002 0.00022 -0.00290 -0.00268 -1.07168 D51 3.07077 -0.00014 -0.00164 -0.00223 -0.00385 3.06693 D52 -1.12671 -0.00011 -0.00127 -0.00213 -0.00340 -1.13011 D53 1.00767 -0.00013 -0.00119 -0.00305 -0.00425 1.00342 D54 -1.11062 -0.00008 -0.00047 -0.00319 -0.00364 -1.11426 D55 0.97508 -0.00005 -0.00010 -0.00309 -0.00320 0.97189 D56 3.10946 -0.00007 -0.00002 -0.00401 -0.00404 3.10542 D57 -1.03183 -0.00010 0.00422 -0.00469 -0.00045 -1.03229 D58 -3.14108 0.00003 0.00634 -0.00580 0.00051 -3.14056 D59 1.06252 -0.00007 0.00409 -0.00434 -0.00023 1.06228 D60 3.10766 -0.00016 -0.00198 -0.00025 -0.00220 3.10546 D61 1.00821 0.00007 -0.00341 -0.00010 -0.00354 1.00467 D62 -1.07751 -0.00000 -0.00312 0.00082 -0.00229 -1.07981 Item Value Threshold Converged? Maximum Force 0.001550 0.002500 YES RMS Force 0.000309 0.001667 YES Maximum Displacement 0.053700 0.010000 NO RMS Displacement 0.010678 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539387 0.000000 3 O 1.414158 2.446545 0.000000 4 C 1.523366 2.501544 2.424769 0.000000 5 C 2.539897 1.543957 2.891595 3.877438 0.000000 6 O 2.393285 1.412706 2.908121 2.815519 2.418095 7 C 2.341441 2.870029 1.418052 3.697847 2.502700 8 O 2.407565 3.465931 2.589649 1.341347 4.727500 9 O 2.395145 2.984925 3.556757 1.211643 4.446698 10 C 2.889789 2.535319 2.443144 4.303284 1.525326 11 O 3.766906 2.414632 4.118774 4.898806 1.431716 12 O 3.555217 4.140218 2.286767 4.708874 3.699254 13 O 4.145082 3.756471 3.672858 5.624551 2.388154 14 H 1.104190 2.149669 2.075406 2.113938 2.821441 15 H 2.147509 1.102500 3.363692 2.739058 2.175310 16 H 2.891648 2.183553 3.381001 4.276908 1.099152 17 H 3.197103 1.913341 3.628649 3.766611 2.374969 18 H 2.573560 3.223630 2.063990 3.968727 2.769464 19 H 3.223259 4.163854 3.560859 1.858146 5.537273 20 H 3.288103 2.830025 2.683117 4.481170 2.149222 21 H 4.214577 2.804240 4.792407 5.281014 1.965716 22 H 3.764539 4.652310 2.452627 4.741394 4.416485 23 H 4.616884 4.443123 3.860776 6.054164 3.220303 6 7 8 9 10 6 O 0.000000 7 C 3.531893 0.000000 8 O 3.386385 4.007053 0.000000 9 O 3.352239 4.717544 2.254243 0.000000 10 C 3.041187 1.532348 4.792062 5.178091 0.000000 11 O 2.691997 3.736611 5.713961 5.340360 2.392780 12 O 4.523015 1.394444 4.671430 5.832976 2.351946 13 O 4.349486 2.420685 6.146925 6.449508 1.416626 14 H 3.326420 2.602882 3.126951 2.645985 3.283549 15 H 2.079638 3.806128 3.933275 2.751370 3.471515 16 H 3.358075 2.820026 5.268769 4.709801 2.139657 17 H 0.974735 3.959141 4.353635 4.213748 3.087374 18 H 4.210081 1.108227 4.470976 4.840873 2.167490 19 H 3.983639 4.976435 0.976292 2.279817 5.718969 20 H 2.789258 2.134872 4.752868 5.419174 1.098937 21 H 3.253430 4.435910 6.245876 5.528284 3.187264 22 H 5.082807 1.930362 4.559347 5.878889 3.207453 23 H 4.914549 2.533074 6.396202 6.988575 1.927493 11 12 13 14 15 11 O 0.000000 12 O 4.728993 0.000000 13 O 2.886065 2.815568 0.000000 14 H 4.159700 3.876859 4.290899 0.000000 15 H 2.790647 5.141474 4.528703 2.387459 0.000000 16 H 2.089708 4.070339 2.529404 2.735549 2.430708 17 H 2.102975 4.897966 4.215117 4.025383 2.434792 18 H 4.118306 2.071469 2.646110 2.338491 3.932190 19 H 6.447749 5.636971 7.087313 3.849018 4.455893 20 H 2.557637 2.549633 2.093089 3.957976 3.859734 21 H 0.969185 5.525347 3.515271 4.437419 2.804678 22 H 5.559197 0.970715 3.689932 3.983037 5.601629 23 H 3.738374 2.406998 0.971234 4.807638 5.311440 16 17 18 19 20 16 H 0.000000 17 H 3.366664 0.000000 18 H 2.638192 4.643400 0.000000 19 H 6.062602 4.936814 5.398522 0.000000 20 H 3.042459 2.736058 3.056216 5.650073 0.000000 21 H 2.196748 2.669689 4.633921 6.917396 3.500113 22 H 4.696249 5.586466 2.320736 5.487051 3.444774 23 H 3.424964 4.838490 2.853212 7.361517 2.327103 21 22 23 21 H 0.000000 22 H 6.317891 0.000000 23 H 4.438019 3.273503 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006729 0.169824 -0.565250 2 6 0 -0.367843 -1.177417 -0.182524 3 8 0 -0.363386 1.255807 0.072395 4 6 0 -2.493828 0.139789 -0.236189 5 6 0 1.156820 -1.153187 -0.424639 6 8 0 -0.628159 -1.417990 1.184992 7 6 0 1.002743 1.341555 -0.298024 8 8 0 -2.877284 1.059054 0.662212 9 8 0 -3.248647 -0.650395 -0.759577 10 6 0 1.791709 0.107750 0.152919 11 8 0 1.737702 -2.282991 0.235611 12 8 0 1.573171 2.441966 0.340868 13 8 0 3.130113 0.186579 -0.304561 14 1 0 -0.939315 0.273129 -1.662528 15 1 0 -0.827209 -1.955656 -0.814055 16 1 0 1.371804 -1.181604 -1.502187 17 1 0 0.039497 -2.073505 1.458200 18 1 0 1.071635 1.437461 -1.399941 19 1 0 -3.833951 0.913950 0.792136 20 1 0 1.733242 0.065110 1.249471 21 1 0 1.724342 -3.034572 -0.376164 22 1 0 1.084861 3.235185 0.067652 23 1 0 3.489791 1.014385 0.054137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226082 0.6225980 0.4603190 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.2197425808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.179177792 A.U. after 11 cycles Convg = 0.4107D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000703922 RMS 0.000096127 Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.21D-01 RLast= 8.08D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00511 0.00599 0.01146 0.01293 Eigenvalues --- 0.01335 0.01362 0.01376 0.02959 0.03325 Eigenvalues --- 0.03871 0.04362 0.04790 0.04924 0.04995 Eigenvalues --- 0.05335 0.05793 0.05848 0.06331 0.06437 Eigenvalues --- 0.06657 0.06852 0.07307 0.08422 0.09089 Eigenvalues --- 0.10693 0.11273 0.14426 0.15862 0.15964 Eigenvalues --- 0.16007 0.16195 0.16898 0.17069 0.18440 Eigenvalues --- 0.19476 0.19747 0.20899 0.23039 0.26580 Eigenvalues --- 0.27036 0.27357 0.27851 0.30402 0.33856 Eigenvalues --- 0.34148 0.34332 0.34378 0.34436 0.35257 Eigenvalues --- 0.37297 0.37832 0.41343 0.41588 0.41763 Eigenvalues --- 0.42712 0.51318 0.51362 0.51404 0.51604 Eigenvalues --- 0.63398 0.73963 1.014871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.97221 0.01690 -0.00178 -0.02167 0.02020 DIIS coeff's: 0.05161 -0.03595 -0.01986 0.02242 0.00199 DIIS coeff's: -0.00607 Cosine: 0.615 > 0.500 Length: 1.677 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00496188 RMS(Int)= 0.00002465 Iteration 2 RMS(Cart)= 0.00002599 RMS(Int)= 0.00001258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90902 -0.00001 -0.00022 -0.00047 -0.00069 2.90833 R2 2.67237 -0.00011 0.00014 -0.00032 -0.00017 2.67220 R3 2.87875 0.00020 0.00044 0.00033 0.00077 2.87951 R4 2.08662 0.00007 0.00011 0.00024 0.00035 2.08697 R5 2.91766 0.00006 -0.00021 0.00024 0.00004 2.91770 R6 2.66963 0.00019 0.00019 0.00014 0.00032 2.66995 R7 2.08342 0.00001 0.00009 -0.00005 0.00004 2.08346 R8 2.67973 -0.00001 0.00007 0.00000 0.00006 2.67979 R9 2.53478 0.00070 0.00083 0.00006 0.00089 2.53567 R10 2.28967 0.00012 0.00026 -0.00035 -0.00009 2.28959 R11 2.88245 -0.00001 -0.00017 0.00013 -0.00004 2.88241 R12 2.70555 -0.00001 -0.00012 -0.00006 -0.00017 2.70538 R13 2.07710 -0.00005 0.00004 -0.00012 -0.00008 2.07702 R14 1.84198 0.00018 -0.00003 0.00031 0.00028 1.84227 R15 2.89572 0.00003 -0.00008 0.00033 0.00025 2.89597 R16 2.63512 0.00009 -0.00007 0.00027 0.00019 2.63531 R17 2.09424 -0.00006 -0.00003 -0.00015 -0.00018 2.09407 R18 1.84492 0.00017 0.00050 -0.00025 0.00025 1.84517 R19 2.67703 -0.00005 -0.00003 -0.00005 -0.00008 2.67695 R20 2.07669 0.00003 0.00008 -0.00001 0.00007 2.07676 R21 1.83149 0.00008 -0.00001 0.00019 0.00018 1.83168 R22 1.83439 0.00004 -0.00003 0.00010 0.00007 1.83446 R23 1.83537 0.00005 -0.00002 0.00011 0.00010 1.83546 A1 1.95107 0.00003 -0.00037 0.00069 0.00036 1.95142 A2 1.91154 0.00015 0.00144 0.00014 0.00157 1.91310 A3 1.87927 -0.00000 0.00019 -0.00009 0.00011 1.87939 A4 1.94104 -0.00014 -0.00042 -0.00033 -0.00076 1.94028 A5 1.92672 0.00006 -0.00066 0.00056 -0.00010 1.92663 A6 1.85053 -0.00009 -0.00019 -0.00105 -0.00122 1.84931 A7 1.93598 -0.00003 -0.00087 -0.00018 -0.00100 1.93498 A8 1.88939 0.00018 0.00092 0.00080 0.00171 1.89110 A9 1.87805 -0.00006 0.00002 -0.00044 -0.00044 1.87761 A10 1.91393 -0.00009 -0.00024 0.00012 -0.00014 1.91379 A11 1.90996 0.00002 -0.00001 -0.00015 -0.00018 1.90978 A12 1.93640 -0.00001 0.00019 -0.00016 0.00005 1.93644 A13 1.94650 -0.00000 0.00009 -0.00026 -0.00013 1.94637 A14 1.99351 -0.00016 -0.00119 -0.00000 -0.00120 1.99231 A15 2.12668 -0.00011 0.00085 -0.00049 0.00036 2.12703 A16 2.16298 0.00027 0.00035 0.00049 0.00083 2.16381 A17 1.94403 -0.00003 -0.00016 -0.00058 -0.00069 1.94333 A18 1.89226 0.00006 0.00022 0.00073 0.00092 1.89317 A19 1.92461 0.00001 0.00001 0.00003 0.00004 1.92464 A20 1.88478 -0.00003 -0.00027 0.00003 -0.00025 1.88453 A21 1.88721 0.00000 0.00005 -0.00010 -0.00006 1.88716 A22 1.93087 -0.00002 0.00015 -0.00012 0.00004 1.93090 A23 1.83343 0.00009 0.00041 -0.00002 0.00039 1.83382 A24 1.95030 0.00004 0.00019 0.00028 0.00050 1.95080 A25 1.89877 -0.00000 -0.00023 0.00020 -0.00004 1.89873 A26 1.90165 -0.00001 0.00008 -0.00007 0.00001 1.90166 A27 1.86496 -0.00001 -0.00009 -0.00003 -0.00013 1.86483 A28 1.90740 -0.00003 -0.00003 -0.00021 -0.00024 1.90716 A29 1.94104 0.00000 0.00009 -0.00018 -0.00009 1.94094 A30 1.84149 0.00031 0.00107 0.00037 0.00143 1.84293 A31 1.91758 -0.00003 0.00015 -0.00004 0.00014 1.91772 A32 1.89333 0.00003 -0.00001 0.00026 0.00024 1.89357 A33 1.90033 -0.00000 0.00008 -0.00009 -0.00002 1.90031 A34 1.92475 -0.00002 0.00008 -0.00020 -0.00014 1.92460 A35 1.87286 0.00004 0.00003 -0.00003 -0.00001 1.87285 A36 1.95483 -0.00002 -0.00031 0.00010 -0.00021 1.95462 A37 1.89153 0.00004 -0.00009 0.00023 0.00014 1.89167 A38 1.88610 -0.00004 -0.00018 0.00002 -0.00016 1.88594 A39 1.85255 -0.00000 -0.00001 -0.00000 -0.00001 1.85254 D1 -0.92334 -0.00006 -0.00212 -0.00054 -0.00268 -0.92602 D2 1.17727 -0.00008 -0.00237 0.00001 -0.00236 1.17491 D3 -3.01198 -0.00003 -0.00160 0.00002 -0.00160 -3.01358 D4 -3.08272 -0.00002 -0.00237 -0.00070 -0.00307 -3.08579 D5 -0.98210 -0.00003 -0.00262 -0.00014 -0.00276 -0.98486 D6 1.11184 0.00001 -0.00185 -0.00014 -0.00200 1.10983 D7 1.19574 0.00002 -0.00302 0.00052 -0.00250 1.19324 D8 -2.98683 0.00000 -0.00327 0.00107 -0.00219 -2.98902 D9 -0.89289 0.00005 -0.00251 0.00108 -0.00143 -0.89432 D10 1.06547 -0.00001 0.00072 -0.00057 0.00017 1.06564 D11 -3.07505 0.00011 0.00202 -0.00013 0.00190 -3.07315 D12 -1.02596 -0.00006 0.00114 -0.00128 -0.00014 -1.02610 D13 2.07442 -0.00001 0.01388 -0.00149 0.01240 2.08682 D14 -1.07460 0.00004 0.01287 -0.00150 0.01138 -1.06321 D15 -0.09084 -0.00006 0.01361 -0.00224 0.01136 -0.07948 D16 3.04334 -0.00001 0.01260 -0.00225 0.01034 3.05368 D17 -2.18570 0.00001 0.01473 -0.00208 0.01265 -2.17305 D18 0.94848 0.00006 0.01372 -0.00209 0.01163 0.96010 D19 0.83026 0.00007 0.00199 0.00079 0.00278 0.83304 D20 2.90171 0.00005 0.00169 0.00095 0.00264 2.90434 D21 -1.26514 0.00008 0.00201 0.00127 0.00328 -1.26186 D22 -1.25572 -0.00007 0.00154 -0.00016 0.00138 -1.25434 D23 0.81573 -0.00009 0.00124 -0.00001 0.00123 0.81696 D24 2.93207 -0.00006 0.00157 0.00032 0.00188 2.93395 D25 2.89970 -0.00001 0.00148 0.00005 0.00153 2.90123 D26 -1.31204 -0.00003 0.00118 0.00020 0.00138 -1.31066 D27 0.80430 -0.00000 0.00150 0.00053 0.00203 0.80633 D28 -2.79062 0.00002 -0.00087 0.00160 0.00071 -2.78992 D29 -0.67630 0.00004 -0.00151 0.00195 0.00046 -0.67584 D30 1.43557 -0.00000 -0.00157 0.00174 0.00017 1.43574 D31 -1.10597 0.00004 0.00120 0.00093 0.00212 -1.10385 D32 3.12229 0.00003 0.00136 0.00067 0.00202 3.12430 D33 1.00346 0.00003 0.00134 0.00081 0.00215 1.00561 D34 -3.11908 0.00004 -0.00085 0.00065 -0.00020 -3.11928 D35 0.03010 -0.00000 0.00018 0.00066 0.00085 0.03095 D36 -0.85664 -0.00003 -0.00049 -0.00076 -0.00126 -0.85790 D37 -2.96187 -0.00001 -0.00067 -0.00065 -0.00132 -2.96319 D38 1.18980 -0.00000 -0.00033 -0.00087 -0.00120 1.18859 D39 -2.93256 -0.00006 -0.00048 -0.00132 -0.00182 -2.93437 D40 1.24539 -0.00005 -0.00066 -0.00121 -0.00188 1.24352 D41 -0.88612 -0.00004 -0.00032 -0.00144 -0.00176 -0.88788 D42 1.26070 -0.00003 -0.00054 -0.00114 -0.00168 1.25902 D43 -0.84453 -0.00001 -0.00072 -0.00103 -0.00174 -0.84627 D44 -2.97604 -0.00000 -0.00038 -0.00125 -0.00163 -2.97767 D45 1.54147 -0.00006 -0.00372 -0.00539 -0.00913 1.53234 D46 -2.63317 -0.00007 -0.00395 -0.00565 -0.00958 -2.64275 D47 -0.57101 -0.00010 -0.00396 -0.00582 -0.00979 -0.58079 D48 0.99182 -0.00002 -0.00129 0.00026 -0.00103 0.99079 D49 3.07797 -0.00001 -0.00117 0.00043 -0.00073 3.07724 D50 -1.07168 -0.00002 -0.00148 0.00040 -0.00108 -1.07276 D51 3.06693 0.00000 -0.00153 0.00065 -0.00088 3.06605 D52 -1.13011 0.00001 -0.00140 0.00082 -0.00058 -1.13069 D53 1.00342 -0.00000 -0.00172 0.00079 -0.00093 1.00249 D54 -1.11426 -0.00001 -0.00150 0.00030 -0.00120 -1.11546 D55 0.97189 -0.00000 -0.00137 0.00047 -0.00091 0.97098 D56 3.10542 -0.00002 -0.00169 0.00044 -0.00125 3.10417 D57 -1.03229 -0.00003 -0.00100 -0.00350 -0.00449 -1.03677 D58 -3.14056 -0.00008 -0.00104 -0.00393 -0.00498 3.13764 D59 1.06228 -0.00004 -0.00100 -0.00356 -0.00456 1.05773 D60 3.10546 -0.00001 0.00018 0.00018 0.00037 3.10583 D61 1.00467 0.00001 -0.00004 0.00019 0.00013 1.00480 D62 -1.07981 -0.00001 0.00007 0.00030 0.00038 -1.07943 Item Value Threshold Converged? Maximum Force 0.000704 0.002500 YES RMS Force 0.000096 0.001667 YES Maximum Displacement 0.024601 0.010000 NO RMS Displacement 0.004964 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539021 0.000000 3 O 1.414066 2.446457 0.000000 4 C 1.523773 2.502959 2.424406 0.000000 5 C 2.538744 1.543980 2.891852 3.878043 0.000000 6 O 2.394591 1.412878 2.908635 2.820734 2.418133 7 C 2.341289 2.870107 1.418082 3.697649 2.502915 8 O 2.407372 3.472352 2.587122 1.341818 4.732285 9 O 2.395707 2.982138 3.556932 1.211597 4.444094 10 C 2.889015 2.534719 2.443689 4.303892 1.525304 11 O 3.766793 2.415374 4.120087 4.901611 1.431624 12 O 3.555179 4.139643 2.286842 4.708568 3.699382 13 O 4.144248 3.756309 3.673099 5.624776 2.388304 14 H 1.104376 2.149571 2.075402 2.113487 2.819038 15 H 2.146878 1.102521 3.363429 2.739312 2.175210 16 H 2.888814 2.183569 3.379498 4.275009 1.099111 17 H 3.198158 1.913864 3.629323 3.771708 2.375176 18 H 2.574343 3.225286 2.063952 3.968636 2.770055 19 H 3.224136 4.170555 3.558780 1.859620 5.542508 20 H 3.287656 2.828716 2.684247 4.482729 2.149216 21 H 4.210901 2.800774 4.791673 5.278255 1.965798 22 H 3.766271 4.653241 2.454532 4.742953 4.416756 23 H 4.616264 4.442748 3.861083 6.054362 3.220446 6 7 8 9 10 6 O 0.000000 7 C 3.531165 0.000000 8 O 3.401940 4.004452 0.000000 9 O 3.350154 4.718150 2.255122 0.000000 10 C 3.039631 1.532479 4.795431 5.176492 0.000000 11 O 2.693569 3.736766 5.724446 5.337702 2.392468 12 O 4.520830 1.394547 4.667978 5.833605 2.352019 13 O 4.347979 2.420640 6.148586 6.448356 1.416583 14 H 3.327737 2.602751 3.121975 2.649490 3.282045 15 H 2.079836 3.806638 3.938143 2.747377 3.471166 16 H 3.358298 2.819316 5.268318 4.706808 2.139563 17 H 0.974885 3.958287 4.369713 4.211438 3.085572 18 H 4.210861 1.108132 4.465195 4.843866 2.167358 19 H 3.998523 4.974348 0.976422 2.282483 5.722278 20 H 2.786514 2.135006 4.760301 5.416720 1.098974 21 H 3.249695 4.436982 6.250580 5.519374 3.189089 22 H 5.083344 1.930373 4.555356 5.882699 3.207524 23 H 4.912469 2.533035 6.396981 6.987842 1.927483 11 12 13 14 15 11 O 0.000000 12 O 4.728864 0.000000 13 O 2.884823 2.815760 0.000000 14 H 4.157690 3.877422 4.289127 0.000000 15 H 2.790691 5.141462 4.529042 2.387430 0.000000 16 H 2.089621 4.070140 2.530279 2.730825 2.431228 17 H 2.104891 4.895517 4.213160 4.026112 2.435407 18 H 4.118209 2.071420 2.645405 2.339310 3.934682 19 H 6.458703 5.633429 7.089261 3.846366 4.461825 20 H 2.558035 2.549240 2.092939 3.957003 3.858447 21 H 0.969281 5.527026 3.519713 4.432706 2.799378 22 H 5.559517 0.970754 3.688554 3.984659 5.602887 23 H 3.737281 2.407174 0.971286 4.806448 5.311630 16 17 18 19 20 16 H 0.000000 17 H 3.367498 0.000000 18 H 2.637741 4.643837 0.000000 19 H 6.063285 4.952799 5.394152 0.000000 20 H 3.042494 2.732908 3.056116 5.656618 0.000000 21 H 2.199124 2.666497 4.635668 6.922342 3.501271 22 H 4.694976 5.586460 2.318956 5.483312 3.445682 23 H 3.425726 4.835846 2.852385 7.362344 2.326796 21 22 23 21 H 0.000000 22 H 6.319243 0.000000 23 H 4.442306 3.271849 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006955 0.166605 -0.563549 2 6 0 -0.366016 -1.178889 -0.179581 3 8 0 -0.366038 1.254483 0.073107 4 6 0 -2.494834 0.136305 -0.236164 5 6 0 1.158041 -1.152077 -0.425357 6 8 0 -0.622476 -1.419373 1.188856 7 6 0 0.999996 1.342555 -0.297236 8 8 0 -2.881040 1.066930 0.649984 9 8 0 -3.246955 -0.662101 -0.750779 10 6 0 1.791418 0.109604 0.152178 11 8 0 1.743431 -2.281046 0.232134 12 8 0 1.568817 2.443298 0.342741 13 8 0 3.129235 0.191143 -0.306412 14 1 0 -0.939594 0.269144 -1.661089 15 1 0 -0.825325 -1.958372 -0.809657 16 1 0 1.370486 -1.178638 -1.503413 17 1 0 0.047273 -2.073355 1.461149 18 1 0 1.068750 1.439705 -1.398958 19 1 0 -3.837682 0.922653 0.781972 20 1 0 1.734210 0.066258 1.248806 21 1 0 1.722541 -3.034467 -0.377314 22 1 0 1.081832 3.236493 0.066968 23 1 0 3.487822 1.019286 0.052744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219778 0.6228023 0.4600356 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.1343474331 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.179182385 A.U. after 10 cycles Convg = 0.5159D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000310864 RMS 0.000039035 Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 3.62D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00471 0.00527 0.00880 0.01237 Eigenvalues --- 0.01310 0.01353 0.01368 0.02937 0.03328 Eigenvalues --- 0.03925 0.04497 0.04860 0.04881 0.04998 Eigenvalues --- 0.05337 0.05721 0.05835 0.06311 0.06430 Eigenvalues --- 0.06648 0.06855 0.07294 0.08495 0.09093 Eigenvalues --- 0.10695 0.11375 0.14395 0.15844 0.15995 Eigenvalues --- 0.16015 0.16178 0.16695 0.16955 0.19070 Eigenvalues --- 0.19568 0.20158 0.20957 0.23657 0.26641 Eigenvalues --- 0.27045 0.27487 0.27841 0.30217 0.33965 Eigenvalues --- 0.34055 0.34327 0.34369 0.34437 0.35020 Eigenvalues --- 0.37383 0.37894 0.41343 0.41669 0.41812 Eigenvalues --- 0.43336 0.51285 0.51362 0.51399 0.51932 Eigenvalues --- 0.62551 0.73291 1.009691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.66258 -0.46606 -0.13550 -0.07024 0.05113 DIIS coeff's: -0.05002 0.00297 0.00784 0.00429 -0.01315 DIIS coeff's: 0.00652 -0.00037 Cosine: 0.660 > 0.500 Length: 1.752 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00349011 RMS(Int)= 0.00001548 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90833 -0.00004 -0.00064 0.00015 -0.00049 2.90784 R2 2.67220 -0.00007 -0.00016 -0.00026 -0.00042 2.67178 R3 2.87951 0.00011 0.00076 0.00020 0.00095 2.88047 R4 2.08697 0.00003 0.00009 0.00003 0.00013 2.08710 R5 2.91770 0.00002 -0.00017 0.00016 -0.00002 2.91768 R6 2.66995 -0.00003 0.00013 -0.00003 0.00010 2.67005 R7 2.08346 -0.00000 0.00002 0.00001 0.00003 2.08350 R8 2.67979 0.00002 -0.00010 0.00008 -0.00001 2.67978 R9 2.53567 0.00031 0.00022 0.00025 0.00047 2.53614 R10 2.28959 -0.00001 0.00003 -0.00004 -0.00001 2.28958 R11 2.88241 0.00001 -0.00008 0.00002 -0.00007 2.88234 R12 2.70538 -0.00007 -0.00020 -0.00017 -0.00037 2.70501 R13 2.07702 0.00000 -0.00010 0.00011 0.00001 2.07703 R14 1.84227 0.00001 0.00024 -0.00013 0.00012 1.84238 R15 2.89597 0.00000 0.00027 -0.00014 0.00014 2.89611 R16 2.63531 0.00003 0.00010 0.00011 0.00021 2.63552 R17 2.09407 -0.00002 -0.00009 -0.00002 -0.00012 2.09395 R18 1.84517 0.00002 0.00037 -0.00004 0.00033 1.84550 R19 2.67695 -0.00004 -0.00010 -0.00008 -0.00017 2.67678 R20 2.07676 0.00001 0.00005 0.00003 0.00008 2.07684 R21 1.83168 0.00004 0.00009 0.00006 0.00015 1.83183 R22 1.83446 -0.00001 0.00005 -0.00006 -0.00001 1.83445 R23 1.83546 0.00000 0.00007 -0.00002 0.00004 1.83551 A1 1.95142 -0.00001 0.00059 -0.00012 0.00045 1.95187 A2 1.91310 -0.00001 -0.00036 0.00017 -0.00018 1.91293 A3 1.87939 -0.00001 -0.00029 -0.00024 -0.00053 1.87885 A4 1.94028 0.00003 0.00072 -0.00020 0.00053 1.94081 A5 1.92663 0.00001 0.00013 0.00026 0.00038 1.92701 A6 1.84931 -0.00002 -0.00087 0.00014 -0.00074 1.84856 A7 1.93498 0.00002 -0.00010 0.00001 -0.00013 1.93485 A8 1.89110 -0.00001 0.00070 -0.00012 0.00058 1.89168 A9 1.87761 -0.00001 -0.00041 -0.00014 -0.00054 1.87707 A10 1.91379 -0.00001 -0.00024 0.00018 -0.00006 1.91373 A11 1.90978 0.00001 -0.00004 0.00019 0.00016 1.90994 A12 1.93644 0.00000 0.00011 -0.00012 -0.00001 1.93643 A13 1.94637 0.00003 0.00010 0.00027 0.00035 1.94672 A14 1.99231 0.00008 0.00023 0.00025 0.00046 1.99276 A15 2.12703 -0.00010 -0.00115 0.00010 -0.00107 2.12596 A16 2.16381 0.00003 0.00100 -0.00035 0.00062 2.16443 A17 1.94333 -0.00000 -0.00035 -0.00011 -0.00048 1.94285 A18 1.89317 0.00002 0.00012 0.00029 0.00044 1.89361 A19 1.92464 -0.00000 -0.00001 0.00010 0.00009 1.92474 A20 1.88453 -0.00002 0.00001 -0.00040 -0.00037 1.88415 A21 1.88716 0.00001 0.00004 0.00009 0.00013 1.88729 A22 1.93090 -0.00000 0.00017 0.00002 0.00018 1.93108 A23 1.83382 -0.00005 0.00001 -0.00028 -0.00027 1.83355 A24 1.95080 -0.00000 0.00050 -0.00006 0.00043 1.95123 A25 1.89873 0.00002 -0.00015 0.00010 -0.00005 1.89868 A26 1.90166 0.00000 0.00015 0.00009 0.00025 1.90190 A27 1.86483 -0.00003 -0.00012 -0.00038 -0.00049 1.86434 A28 1.90716 0.00001 -0.00024 0.00011 -0.00013 1.90703 A29 1.94094 0.00000 -0.00016 0.00014 -0.00002 1.94093 A30 1.84293 0.00006 0.00062 0.00034 0.00096 1.84389 A31 1.91772 -0.00003 -0.00001 -0.00016 -0.00019 1.91754 A32 1.89357 0.00003 0.00013 0.00018 0.00031 1.89388 A33 1.90031 0.00000 0.00009 0.00011 0.00020 1.90052 A34 1.92460 -0.00001 -0.00015 -0.00019 -0.00032 1.92428 A35 1.87285 0.00001 -0.00002 0.00005 0.00004 1.87289 A36 1.95462 -0.00001 -0.00005 -0.00000 -0.00005 1.95457 A37 1.89167 -0.00005 0.00012 -0.00054 -0.00042 1.89125 A38 1.88594 -0.00000 -0.00007 0.00008 0.00001 1.88595 A39 1.85254 -0.00002 -0.00007 -0.00008 -0.00016 1.85238 D1 -0.92602 0.00001 -0.00055 0.00016 -0.00037 -0.92639 D2 1.17491 0.00001 -0.00046 0.00031 -0.00015 1.17476 D3 -3.01358 0.00000 -0.00018 0.00002 -0.00015 -3.01373 D4 -3.08579 -0.00002 -0.00161 0.00038 -0.00123 -3.08702 D5 -0.98486 -0.00002 -0.00153 0.00052 -0.00101 -0.98587 D6 1.10983 -0.00003 -0.00124 0.00023 -0.00101 1.10882 D7 1.19324 0.00001 -0.00023 0.00026 0.00003 1.19327 D8 -2.98902 0.00001 -0.00014 0.00040 0.00025 -2.98877 D9 -0.89432 0.00000 0.00014 0.00011 0.00025 -0.89407 D10 1.06564 -0.00001 -0.00098 -0.00026 -0.00124 1.06440 D11 -3.07315 -0.00001 -0.00049 -0.00027 -0.00077 -3.07391 D12 -1.02610 -0.00000 -0.00107 -0.00005 -0.00112 -1.02722 D13 2.08682 -0.00002 -0.00774 -0.00163 -0.00938 2.07744 D14 -1.06321 0.00001 -0.00651 -0.00152 -0.00803 -1.07125 D15 -0.07948 -0.00003 -0.00873 -0.00147 -0.01019 -0.08966 D16 3.05368 -0.00000 -0.00749 -0.00135 -0.00884 3.04483 D17 -2.17305 -0.00005 -0.00873 -0.00176 -0.01049 -2.18354 D18 0.96010 -0.00002 -0.00749 -0.00164 -0.00914 0.95096 D19 0.83304 0.00001 0.00110 0.00029 0.00139 0.83443 D20 2.90434 -0.00001 0.00100 -0.00008 0.00091 2.90526 D21 -1.26186 -0.00000 0.00129 0.00018 0.00147 -1.26038 D22 -1.25434 0.00001 0.00046 0.00032 0.00078 -1.25356 D23 0.81696 -0.00001 0.00036 -0.00005 0.00031 0.81727 D24 2.93395 0.00000 0.00065 0.00022 0.00087 2.93481 D25 2.90123 0.00001 0.00050 0.00024 0.00074 2.90196 D26 -1.31066 -0.00001 0.00040 -0.00013 0.00026 -1.31040 D27 0.80633 -0.00000 0.00068 0.00014 0.00082 0.80715 D28 -2.78992 0.00002 -0.00000 0.00248 0.00249 -2.78743 D29 -0.67584 0.00004 0.00016 0.00252 0.00266 -0.67318 D30 1.43574 0.00004 0.00002 0.00279 0.00281 1.43855 D31 -1.10385 -0.00001 0.00161 -0.00005 0.00157 -1.10228 D32 3.12430 0.00002 0.00155 0.00039 0.00194 3.12624 D33 1.00561 0.00000 0.00174 0.00010 0.00184 1.00745 D34 -3.11928 0.00001 0.00159 -0.00016 0.00145 -3.11784 D35 0.03095 -0.00001 0.00038 -0.00028 0.00008 0.03103 D36 -0.85790 -0.00000 -0.00065 -0.00046 -0.00110 -0.85900 D37 -2.96319 0.00001 -0.00054 -0.00025 -0.00078 -2.96398 D38 1.18859 -0.00000 -0.00062 -0.00042 -0.00104 1.18756 D39 -2.93437 -0.00001 -0.00062 -0.00050 -0.00111 -2.93549 D40 1.24352 -0.00000 -0.00051 -0.00029 -0.00080 1.24272 D41 -0.88788 -0.00001 -0.00059 -0.00046 -0.00105 -0.88893 D42 1.25902 -0.00000 -0.00085 -0.00035 -0.00119 1.25783 D43 -0.84627 0.00001 -0.00074 -0.00014 -0.00088 -0.84715 D44 -2.97767 -0.00000 -0.00082 -0.00031 -0.00113 -2.97880 D45 1.53234 -0.00006 -0.00368 -0.00621 -0.00987 1.52246 D46 -2.64275 -0.00006 -0.00401 -0.00640 -0.01042 -2.65317 D47 -0.58079 -0.00006 -0.00386 -0.00653 -0.01038 -0.59117 D48 0.99079 -0.00001 -0.00043 0.00025 -0.00019 0.99060 D49 3.07724 0.00000 -0.00037 0.00025 -0.00012 3.07712 D50 -1.07276 -0.00000 -0.00053 0.00017 -0.00035 -1.07311 D51 3.06605 -0.00000 -0.00040 0.00009 -0.00031 3.06573 D52 -1.13069 0.00001 -0.00034 0.00010 -0.00024 -1.13094 D53 1.00249 -0.00000 -0.00050 0.00002 -0.00048 1.00202 D54 -1.11546 -0.00001 -0.00079 0.00010 -0.00069 -1.11615 D55 0.97098 -0.00000 -0.00073 0.00011 -0.00062 0.97036 D56 3.10417 -0.00001 -0.00089 0.00003 -0.00085 3.10332 D57 -1.03677 -0.00004 -0.00267 -0.00313 -0.00581 -1.04259 D58 3.13764 -0.00003 -0.00313 -0.00289 -0.00602 3.13163 D59 1.05773 -0.00003 -0.00268 -0.00287 -0.00555 1.05217 D60 3.10583 -0.00002 -0.00015 -0.00051 -0.00067 3.10516 D61 1.00480 0.00000 -0.00013 -0.00032 -0.00044 1.00436 D62 -1.07943 -0.00000 0.00002 -0.00026 -0.00024 -1.07967 Item Value Threshold Converged? Maximum Force 0.000311 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.014213 0.010000 NO RMS Displacement 0.003492 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538761 0.000000 3 O 1.413842 2.446424 0.000000 4 C 1.524277 2.503000 2.425085 0.000000 5 C 2.538410 1.543971 2.892041 3.878186 0.000000 6 O 2.394919 1.412928 2.909267 2.821806 2.418117 7 C 2.341377 2.869892 1.418076 3.698453 2.502783 8 O 2.408363 3.468678 2.589417 1.342068 4.730148 9 O 2.395460 2.984839 3.556767 1.211594 4.445410 10 C 2.888844 2.534264 2.444102 4.304345 1.525268 11 O 3.766664 2.415591 4.120685 4.902119 1.431431 12 O 3.555227 4.139022 2.286885 4.709362 3.699097 13 O 4.144148 3.756175 3.673104 5.625237 2.388471 14 H 1.104445 2.148992 2.075532 2.113403 2.818267 15 H 2.146254 1.102538 3.363034 2.738249 2.175329 16 H 2.887859 2.183632 3.378642 4.274391 1.099115 17 H 3.197883 1.913763 3.628760 3.772874 2.373961 18 H 2.575586 3.226123 2.064076 3.970462 2.770097 19 H 3.225599 4.168053 3.561183 1.860613 5.541136 20 H 3.287274 2.827860 2.684957 4.482979 2.149368 21 H 4.206932 2.796041 4.790002 5.272883 1.965405 22 H 3.768497 4.654486 2.457108 4.746994 4.416754 23 H 4.615780 4.442247 3.860642 6.054473 3.220490 6 7 8 9 10 6 O 0.000000 7 C 3.530740 0.000000 8 O 3.395207 4.006846 0.000000 9 O 3.356885 4.717772 2.255715 0.000000 10 C 3.038618 1.532554 4.794400 5.177578 0.000000 11 O 2.694092 3.736432 5.720702 5.341005 2.391961 12 O 4.519500 1.394658 4.670590 5.833372 2.351743 13 O 4.347003 2.420357 6.148315 6.448878 1.416490 14 H 3.327742 2.603771 3.126009 2.645292 3.282342 15 H 2.079883 3.806558 3.933931 2.748808 3.470992 16 H 3.358421 2.818650 5.267284 4.705813 2.139635 17 H 0.974946 3.956040 4.362840 4.218926 3.082423 18 H 4.211382 1.108070 4.470482 4.842988 2.167284 19 H 3.993634 4.976862 0.976597 2.284298 5.721887 20 H 2.784821 2.135133 4.757093 5.418983 1.099019 21 H 3.243986 4.437376 6.241510 5.515609 3.190631 22 H 5.085227 1.930474 4.564211 5.884443 3.207332 23 H 4.911087 2.532347 6.396784 6.987843 1.927312 11 12 13 14 15 11 O 0.000000 12 O 4.728170 0.000000 13 O 2.884088 2.815135 0.000000 14 H 4.156731 3.878907 4.289633 0.000000 15 H 2.790987 5.141099 4.529447 2.386149 0.000000 16 H 2.089584 4.069704 2.531040 2.729190 2.431722 17 H 2.104573 4.892032 4.209975 4.025487 2.436398 18 H 4.117687 2.071457 2.644669 2.341717 3.935834 19 H 6.455919 5.636128 7.089441 3.850068 4.458419 20 H 2.558137 2.548681 2.092856 3.957111 3.857772 21 H 0.969362 5.528011 3.524759 4.428746 2.793462 22 H 5.559384 0.970750 3.686073 3.987154 5.604014 23 H 3.736771 2.406014 0.971309 4.806827 5.311659 16 17 18 19 20 16 H 0.000000 17 H 3.366953 0.000000 18 H 2.637106 4.642530 0.000000 19 H 6.062703 4.947839 5.399265 0.000000 20 H 3.042753 2.728883 3.056099 5.654358 0.000000 21 H 2.201237 2.660695 4.636782 6.913326 3.502042 22 H 4.693511 5.585940 2.317027 5.492028 3.446628 23 H 3.426185 4.832208 2.851074 7.362528 2.326668 21 22 23 21 H 0.000000 22 H 6.319958 0.000000 23 H 4.447262 3.268361 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006824 0.167302 -0.563644 2 6 0 -0.366825 -1.178055 -0.178673 3 8 0 -0.365409 1.255557 0.071367 4 6 0 -2.495318 0.137681 -0.236649 5 6 0 1.157066 -1.152562 -0.425559 6 8 0 -0.622415 -1.417671 1.190131 7 6 0 1.000993 1.342088 -0.297953 8 8 0 -2.880135 1.061535 0.657530 9 8 0 -3.247995 -0.655897 -0.757869 10 6 0 1.791339 0.108579 0.152079 11 8 0 1.742477 -2.281566 0.231433 12 8 0 1.570612 2.442168 0.342695 13 8 0 3.129252 0.189450 -0.306061 14 1 0 -0.939864 0.268036 -1.661444 15 1 0 -0.827367 -1.957430 -0.808010 16 1 0 1.368795 -1.178928 -1.503765 17 1 0 0.048740 -2.070222 1.462617 18 1 0 1.070944 1.439229 -1.399539 19 1 0 -3.837050 0.917863 0.789488 20 1 0 1.733807 0.065572 1.248748 21 1 0 1.712307 -3.037227 -0.374974 22 1 0 1.088137 3.236593 0.062583 23 1 0 3.487856 1.017711 0.052868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221440 0.6224618 0.4601968 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.1165803502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -761.179185359 A.U. after 9 cycles Convg = 0.4438D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000168494 RMS 0.000033078 Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 3.18D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00199 0.00295 0.00512 0.00708 0.01237 Eigenvalues --- 0.01310 0.01355 0.01382 0.02990 0.03355 Eigenvalues --- 0.03939 0.04550 0.04878 0.04988 0.05040 Eigenvalues --- 0.05337 0.05818 0.05833 0.06316 0.06433 Eigenvalues --- 0.06643 0.06856 0.07306 0.08542 0.09130 Eigenvalues --- 0.10698 0.11451 0.14408 0.15887 0.15960 Eigenvalues --- 0.16012 0.16199 0.16935 0.17241 0.19081 Eigenvalues --- 0.19569 0.20799 0.21364 0.23656 0.26793 Eigenvalues --- 0.27046 0.27682 0.27907 0.30495 0.34001 Eigenvalues --- 0.34321 0.34346 0.34385 0.34443 0.37317 Eigenvalues --- 0.37915 0.39210 0.41352 0.41745 0.41795 Eigenvalues --- 0.44057 0.51262 0.51363 0.51402 0.52423 Eigenvalues --- 0.67453 0.73035 1.028231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.58783 -0.53483 -0.15964 0.05140 0.06012 DIIS coeff's: -0.02167 -0.00549 0.00889 0.00638 0.01182 DIIS coeff's: -0.00704 0.00088 0.00134 Cosine: 0.756 > 0.500 Length: 1.655 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00333024 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90784 0.00009 -0.00033 0.00028 -0.00005 2.90779 R2 2.67178 0.00001 -0.00025 0.00021 -0.00003 2.67175 R3 2.88047 -0.00017 0.00050 -0.00029 0.00021 2.88068 R4 2.08710 -0.00003 0.00025 -0.00017 0.00008 2.08718 R5 2.91768 0.00002 0.00012 -0.00001 0.00011 2.91779 R6 2.67005 -0.00005 0.00007 -0.00008 -0.00001 2.67004 R7 2.08350 0.00002 0.00003 0.00012 0.00016 2.08365 R8 2.67978 0.00002 0.00005 0.00001 0.00005 2.67983 R9 2.53614 -0.00004 0.00052 0.00007 0.00060 2.53674 R10 2.28958 -0.00004 -0.00026 0.00014 -0.00012 2.28946 R11 2.88234 0.00004 0.00008 0.00006 0.00014 2.88248 R12 2.70501 0.00001 -0.00023 -0.00004 -0.00027 2.70475 R13 2.07703 0.00002 0.00008 -0.00000 0.00008 2.07711 R14 1.84238 -0.00003 0.00003 0.00000 0.00004 1.84242 R15 2.89611 0.00002 0.00011 0.00008 0.00018 2.89629 R16 2.63552 -0.00001 0.00010 -0.00003 0.00007 2.63559 R17 2.09395 -0.00000 -0.00005 -0.00006 -0.00011 2.09384 R18 1.84550 -0.00017 0.00012 -0.00011 0.00001 1.84551 R19 2.67678 -0.00000 -0.00008 -0.00005 -0.00012 2.67666 R20 2.07684 -0.00002 -0.00001 0.00000 -0.00001 2.07684 R21 1.83183 0.00003 0.00014 0.00008 0.00022 1.83205 R22 1.83445 -0.00001 -0.00002 -0.00000 -0.00003 1.83442 R23 1.83551 -0.00001 0.00001 -0.00000 0.00001 1.83552 A1 1.95187 0.00000 0.00010 -0.00000 0.00010 1.95197 A2 1.91293 -0.00001 0.00092 -0.00020 0.00071 1.91364 A3 1.87885 0.00000 0.00006 -0.00002 0.00005 1.87890 A4 1.94081 -0.00002 -0.00075 0.00009 -0.00066 1.94014 A5 1.92701 0.00001 0.00010 -0.00000 0.00010 1.92710 A6 1.84856 0.00002 -0.00045 0.00013 -0.00029 1.84828 A7 1.93485 -0.00001 -0.00020 -0.00020 -0.00039 1.93446 A8 1.89168 -0.00003 0.00048 0.00015 0.00063 1.89231 A9 1.87707 0.00002 -0.00008 0.00009 0.00001 1.87708 A10 1.91373 0.00003 -0.00003 -0.00003 -0.00007 1.91366 A11 1.90994 -0.00000 -0.00007 0.00000 -0.00007 1.90987 A12 1.93643 -0.00001 -0.00010 -0.00001 -0.00011 1.93632 A13 1.94672 -0.00000 -0.00020 0.00021 0.00002 1.94674 A14 1.99276 -0.00007 -0.00056 -0.00054 -0.00109 1.99167 A15 2.12596 0.00012 0.00045 0.00050 0.00096 2.12693 A16 2.16443 -0.00005 0.00008 0.00004 0.00013 2.16456 A17 1.94285 -0.00000 -0.00046 0.00026 -0.00020 1.94265 A18 1.89361 0.00001 0.00050 0.00004 0.00054 1.89415 A19 1.92474 -0.00000 0.00011 -0.00011 0.00000 1.92474 A20 1.88415 0.00000 -0.00025 -0.00006 -0.00031 1.88384 A21 1.88729 0.00000 0.00005 -0.00001 0.00004 1.88733 A22 1.93108 -0.00001 0.00003 -0.00012 -0.00009 1.93099 A23 1.83355 0.00001 0.00015 0.00004 0.00019 1.83374 A24 1.95123 -0.00001 0.00025 -0.00006 0.00020 1.95143 A25 1.89868 0.00001 0.00016 -0.00011 0.00005 1.89874 A26 1.90190 -0.00001 -0.00004 -0.00011 -0.00015 1.90175 A27 1.86434 0.00001 -0.00030 0.00022 -0.00008 1.86426 A28 1.90703 0.00002 -0.00011 0.00017 0.00006 1.90709 A29 1.94093 -0.00001 0.00004 -0.00012 -0.00008 1.94085 A30 1.84389 -0.00011 0.00031 -0.00045 -0.00014 1.84375 A31 1.91754 0.00002 -0.00005 0.00017 0.00012 1.91766 A32 1.89388 -0.00001 0.00027 -0.00008 0.00019 1.89407 A33 1.90052 -0.00001 0.00002 -0.00003 -0.00002 1.90050 A34 1.92428 -0.00000 -0.00033 0.00011 -0.00022 1.92406 A35 1.87289 -0.00001 0.00005 -0.00009 -0.00004 1.87286 A36 1.95457 0.00001 0.00003 -0.00007 -0.00004 1.95453 A37 1.89125 -0.00002 -0.00034 -0.00008 -0.00041 1.89083 A38 1.88595 0.00004 0.00010 0.00024 0.00034 1.88629 A39 1.85238 -0.00002 -0.00010 -0.00013 -0.00023 1.85215 D1 -0.92639 -0.00001 -0.00106 0.00006 -0.00100 -0.92739 D2 1.17476 0.00000 -0.00092 -0.00001 -0.00092 1.17384 D3 -3.01373 -0.00001 -0.00081 0.00011 -0.00070 -3.01443 D4 -3.08702 0.00002 -0.00082 0.00009 -0.00073 -3.08775 D5 -0.98587 0.00003 -0.00068 0.00002 -0.00066 -0.98653 D6 1.10882 0.00002 -0.00057 0.00014 -0.00043 1.10839 D7 1.19327 0.00001 -0.00084 0.00004 -0.00079 1.19248 D8 -2.98877 0.00002 -0.00070 -0.00003 -0.00071 -2.98948 D9 -0.89407 0.00000 -0.00059 0.00009 -0.00049 -0.89456 D10 1.06440 0.00002 0.00006 0.00008 0.00014 1.06454 D11 -3.07391 -0.00001 0.00077 -0.00012 0.00066 -3.07326 D12 -1.02722 0.00001 -0.00015 0.00010 -0.00005 -1.02726 D13 2.07744 -0.00002 0.00874 -0.00118 0.00756 2.08500 D14 -1.07125 0.00000 0.00849 -0.00108 0.00742 -1.06383 D15 -0.08966 0.00000 0.00850 -0.00110 0.00739 -0.08228 D16 3.04483 0.00002 0.00826 -0.00100 0.00725 3.05208 D17 -2.18354 -0.00001 0.00904 -0.00123 0.00781 -2.17572 D18 0.95096 0.00001 0.00880 -0.00113 0.00767 0.95863 D19 0.83443 -0.00002 0.00103 -0.00013 0.00092 0.83535 D20 2.90526 -0.00001 0.00077 -0.00002 0.00076 2.90601 D21 -1.26038 -0.00002 0.00120 -0.00021 0.00099 -1.25939 D22 -1.25356 0.00000 0.00059 -0.00016 0.00043 -1.25313 D23 0.81727 0.00001 0.00032 -0.00006 0.00026 0.81753 D24 2.93481 0.00000 0.00075 -0.00025 0.00050 2.93531 D25 2.90196 0.00000 0.00077 -0.00013 0.00065 2.90261 D26 -1.31040 0.00001 0.00051 -0.00002 0.00049 -1.30991 D27 0.80715 0.00000 0.00093 -0.00021 0.00073 0.80788 D28 -2.78743 0.00004 0.00225 0.00238 0.00463 -2.78280 D29 -0.67318 0.00002 0.00228 0.00221 0.00450 -0.66868 D30 1.43855 0.00003 0.00211 0.00218 0.00430 1.44285 D31 -1.10228 -0.00000 0.00056 0.00027 0.00082 -1.10146 D32 3.12624 -0.00002 0.00068 0.00010 0.00077 3.12701 D33 1.00745 0.00000 0.00056 0.00037 0.00092 1.00838 D34 -3.11784 -0.00000 -0.00010 -0.00015 -0.00026 -3.11810 D35 0.03103 -0.00002 0.00012 -0.00025 -0.00012 0.03091 D36 -0.85900 0.00001 -0.00049 0.00021 -0.00028 -0.85927 D37 -2.96398 0.00001 -0.00023 0.00003 -0.00020 -2.96418 D38 1.18756 0.00001 -0.00045 0.00019 -0.00026 1.18730 D39 -2.93549 -0.00001 -0.00069 0.00006 -0.00063 -2.93611 D40 1.24272 -0.00001 -0.00042 -0.00013 -0.00055 1.24217 D41 -0.88893 -0.00001 -0.00064 0.00003 -0.00061 -0.88954 D42 1.25783 0.00001 -0.00061 0.00023 -0.00037 1.25746 D43 -0.84715 0.00000 -0.00034 0.00005 -0.00030 -0.84745 D44 -2.97880 0.00001 -0.00056 0.00021 -0.00035 -2.97916 D45 1.52246 -0.00005 -0.00892 -0.00512 -0.01404 1.50842 D46 -2.65317 -0.00005 -0.00932 -0.00483 -0.01415 -2.66733 D47 -0.59117 -0.00005 -0.00940 -0.00494 -0.01434 -0.60551 D48 0.99060 -0.00001 -0.00009 -0.00050 -0.00059 0.99001 D49 3.07712 -0.00001 0.00000 -0.00042 -0.00042 3.07670 D50 -1.07311 -0.00001 -0.00012 -0.00050 -0.00062 -1.07373 D51 3.06573 0.00001 0.00005 -0.00052 -0.00047 3.06527 D52 -1.13094 0.00001 0.00015 -0.00044 -0.00029 -1.13123 D53 1.00202 0.00001 0.00003 -0.00052 -0.00049 1.00153 D54 -1.11615 0.00000 -0.00013 -0.00043 -0.00057 -1.11672 D55 0.97036 0.00000 -0.00004 -0.00035 -0.00039 0.96997 D56 3.10332 0.00001 -0.00016 -0.00044 -0.00059 3.10272 D57 -1.04259 -0.00001 -0.00408 -0.00150 -0.00558 -1.04817 D58 3.13163 -0.00001 -0.00430 -0.00150 -0.00580 3.12583 D59 1.05217 -0.00003 -0.00400 -0.00177 -0.00578 1.04639 D60 3.10516 0.00001 0.00011 -0.00064 -0.00054 3.10462 D61 1.00436 -0.00001 0.00020 -0.00087 -0.00067 1.00369 D62 -1.07967 -0.00001 0.00033 -0.00078 -0.00046 -1.08013 Item Value Threshold Converged? Maximum Force 0.000168 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.012506 0.010000 NO RMS Displacement 0.003329 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538734 0.000000 3 O 1.413827 2.446470 0.000000 4 C 1.524390 2.503700 2.424618 0.000000 5 C 2.538092 1.544028 2.892209 3.878544 0.000000 6 O 2.395435 1.412923 2.909463 2.823724 2.418101 7 C 2.341404 2.870088 1.418104 3.698199 2.503029 8 O 2.407870 3.472261 2.587030 1.342382 4.732461 9 O 2.396139 2.983272 3.556941 1.211529 4.444487 10 C 2.888675 2.534197 2.444369 4.304543 1.525341 11 O 3.766736 2.415998 4.121095 4.903390 1.431291 12 O 3.555311 4.138949 2.286981 4.708975 3.699265 13 O 4.143812 3.756235 3.673106 5.625194 2.388644 14 H 1.104487 2.149034 2.075618 2.113312 2.817538 15 H 2.146298 1.102620 3.363171 2.738890 2.175391 16 H 2.887026 2.183715 3.378344 4.274001 1.099158 17 H 3.197659 1.913904 3.626889 3.775145 2.372468 18 H 2.575878 3.226963 2.063944 3.970249 2.770662 19 H 3.225307 4.171288 3.558942 1.860794 5.543354 20 H 3.287329 2.827608 2.685507 4.483580 2.149415 21 H 4.201845 2.789505 4.787572 5.266402 1.965088 22 H 3.770744 4.656236 2.459901 4.749439 4.417287 23 H 4.615106 4.442010 3.860214 6.053932 3.220526 6 7 8 9 10 6 O 0.000000 7 C 3.530545 0.000000 8 O 3.403380 4.004438 0.000000 9 O 3.353975 4.718566 2.256018 0.000000 10 C 3.038181 1.532651 4.795508 5.177000 0.000000 11 O 2.694763 3.736398 5.725911 5.339565 2.391638 12 O 4.518744 1.394694 4.667527 5.833946 2.351781 13 O 4.346623 2.420202 6.148341 6.448727 1.416426 14 H 3.328213 2.603918 3.122876 2.648520 3.281938 15 H 2.079864 3.807064 3.937332 2.747318 3.471081 16 H 3.358494 2.818767 5.267255 4.705663 2.139763 17 H 0.974965 3.953021 4.370878 4.217488 3.078758 18 H 4.211765 1.108011 4.466242 4.845456 2.167369 19 H 4.000788 4.974642 0.976603 2.284569 5.722744 20 H 2.784100 2.135189 4.760406 5.417457 1.099016 21 H 3.235717 4.438520 6.239106 5.505347 3.193056 22 H 5.087448 1.930720 4.563072 5.888458 3.207479 23 H 4.910412 2.531634 6.395744 6.987401 1.927099 11 12 13 14 15 11 O 0.000000 12 O 4.727907 0.000000 13 O 2.883579 2.815062 0.000000 14 H 4.156144 3.879336 4.288960 0.000000 15 H 2.791225 5.141377 4.529755 2.386407 0.000000 16 H 2.089433 4.069983 2.531464 2.727737 2.432001 17 H 2.104294 4.887800 4.206475 4.025408 2.438208 18 H 4.117795 2.071389 2.644349 2.342181 3.937186 19 H 6.461002 5.632994 7.089451 3.847897 4.461890 20 H 2.558022 2.548442 2.092770 3.956964 3.857556 21 H 0.969478 5.530088 3.531956 4.424552 2.784967 22 H 5.559705 0.970736 3.684217 3.988671 5.605861 23 H 3.736400 2.405378 0.971313 4.805879 5.311702 16 17 18 19 20 16 H 0.000000 17 H 3.366326 0.000000 18 H 2.637568 4.640617 0.000000 19 H 6.062993 4.955785 5.395719 0.000000 20 H 3.042874 2.724118 3.056119 5.656933 0.000000 21 H 2.204185 2.652709 4.639390 6.909993 3.502762 22 H 4.693025 5.584539 2.315158 5.491107 3.447842 23 H 3.426388 4.828100 2.849987 7.361398 2.326559 21 22 23 21 H 0.000000 22 H 6.321714 0.000000 23 H 4.454182 3.265466 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006931 0.165826 -0.563232 2 6 0 -0.366037 -1.178987 -0.177958 3 8 0 -0.366569 1.254707 0.071736 4 6 0 -2.495620 0.136291 -0.236587 5 6 0 1.157698 -1.152305 -0.426034 6 8 0 -0.620282 -1.418818 1.191053 7 6 0 0.999837 1.342427 -0.297398 8 8 0 -2.881029 1.067117 0.650550 9 8 0 -3.247656 -0.661952 -0.751421 10 6 0 1.791282 0.109191 0.151777 11 8 0 1.745096 -2.280726 0.229881 12 8 0 1.568703 2.442512 0.343987 13 8 0 3.128863 0.191544 -0.306870 14 1 0 -0.940002 0.266433 -1.661088 15 1 0 -0.826398 -1.958945 -0.806850 16 1 0 1.368610 -1.177980 -1.504461 17 1 0 0.054189 -2.067698 1.464184 18 1 0 1.069651 1.440461 -1.398854 19 1 0 -3.837838 0.923758 0.783658 20 1 0 1.734293 0.065733 1.248453 21 1 0 1.703426 -3.039331 -0.372338 22 1 0 1.089206 3.237560 0.060602 23 1 0 3.486470 1.020282 0.051961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218726 0.6226751 0.4600447 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.0984205759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -761.179186769 A.U. after 9 cycles Convg = 0.4221D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000209146 RMS 0.000044522 Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.97D+00 RLast= 3.35D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00217 0.00518 0.00662 0.01238 Eigenvalues --- 0.01313 0.01356 0.01417 0.02967 0.03354 Eigenvalues --- 0.03924 0.04537 0.04864 0.04955 0.05047 Eigenvalues --- 0.05337 0.05812 0.05870 0.06337 0.06443 Eigenvalues --- 0.06654 0.06856 0.07368 0.08612 0.09117 Eigenvalues --- 0.10679 0.11441 0.14483 0.15910 0.15965 Eigenvalues --- 0.16017 0.16301 0.17011 0.17465 0.19187 Eigenvalues --- 0.19573 0.20932 0.21241 0.24927 0.26706 Eigenvalues --- 0.27044 0.27821 0.28322 0.30996 0.34001 Eigenvalues --- 0.34328 0.34361 0.34396 0.34442 0.37291 Eigenvalues --- 0.38003 0.38284 0.41336 0.41864 0.42065 Eigenvalues --- 0.44014 0.51226 0.51367 0.51404 0.52247 Eigenvalues --- 0.69864 0.73331 1.040971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.44889 0.10554 -1.14081 0.47681 0.05897 DIIS coeff's: 0.06825 -0.02063 0.00546 -0.01134 0.00256 DIIS coeff's: 0.00321 0.00554 -0.00244 Cosine: 0.779 > 0.500 Length: 1.906 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00285926 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90779 0.00002 0.00037 0.00012 0.00049 2.90828 R2 2.67175 -0.00001 -0.00027 0.00014 -0.00013 2.67162 R3 2.88068 -0.00016 -0.00039 -0.00016 -0.00055 2.88013 R4 2.08718 -0.00001 -0.00000 -0.00009 -0.00009 2.08708 R5 2.91779 0.00001 0.00005 0.00011 0.00016 2.91795 R6 2.67004 -0.00008 -0.00006 0.00002 -0.00004 2.67000 R7 2.08365 -0.00001 -0.00002 0.00004 0.00003 2.08368 R8 2.67983 0.00002 0.00001 0.00000 0.00000 2.67983 R9 2.53674 -0.00021 -0.00016 -0.00008 -0.00024 2.53650 R10 2.28946 -0.00007 0.00007 -0.00002 0.00005 2.28951 R11 2.88248 -0.00001 0.00004 -0.00012 -0.00008 2.88240 R12 2.70475 0.00003 -0.00008 0.00012 0.00004 2.70479 R13 2.07711 0.00002 0.00013 -0.00006 0.00007 2.07717 R14 1.84242 -0.00004 -0.00012 0.00011 -0.00001 1.84241 R15 2.89629 -0.00002 -0.00018 0.00003 -0.00015 2.89614 R16 2.63559 -0.00005 0.00013 -0.00020 -0.00007 2.63552 R17 2.09384 0.00002 -0.00005 0.00001 -0.00003 2.09381 R18 1.84551 -0.00017 -0.00032 0.00003 -0.00029 1.84522 R19 2.67666 0.00002 -0.00003 0.00004 0.00001 2.67667 R20 2.07684 -0.00001 -0.00002 0.00001 -0.00000 2.07684 R21 1.83205 0.00001 0.00007 0.00006 0.00014 1.83218 R22 1.83442 -0.00002 -0.00006 0.00001 -0.00006 1.83437 R23 1.83552 -0.00001 -0.00004 0.00005 0.00001 1.83552 A1 1.95197 -0.00002 -0.00006 -0.00003 -0.00009 1.95188 A2 1.91364 -0.00010 -0.00041 -0.00034 -0.00075 1.91289 A3 1.87890 0.00001 -0.00024 0.00020 -0.00003 1.87887 A4 1.94014 0.00009 0.00001 0.00030 0.00030 1.94044 A5 1.92710 -0.00002 0.00046 -0.00027 0.00019 1.92729 A6 1.84828 0.00004 0.00024 0.00015 0.00039 1.84867 A7 1.93446 0.00001 0.00031 -0.00011 0.00022 1.93468 A8 1.89231 -0.00009 -0.00051 0.00012 -0.00039 1.89192 A9 1.87708 0.00003 0.00013 -0.00024 -0.00011 1.87696 A10 1.91366 0.00007 0.00015 0.00020 0.00034 1.91400 A11 1.90987 -0.00001 0.00011 -0.00007 0.00003 1.90990 A12 1.93632 0.00000 -0.00020 0.00010 -0.00010 1.93622 A13 1.94674 0.00000 0.00026 -0.00022 0.00005 1.94679 A14 1.99167 0.00018 0.00059 0.00003 0.00062 1.99230 A15 2.12693 -0.00003 -0.00035 0.00007 -0.00028 2.12665 A16 2.16456 -0.00014 -0.00025 -0.00010 -0.00034 2.16422 A17 1.94265 0.00001 0.00011 0.00001 0.00014 1.94278 A18 1.89415 0.00002 0.00008 0.00036 0.00043 1.89458 A19 1.92474 -0.00001 -0.00005 0.00008 0.00002 1.92476 A20 1.88384 -0.00002 -0.00013 -0.00013 -0.00027 1.88358 A21 1.88733 -0.00000 0.00014 -0.00028 -0.00014 1.88719 A22 1.93099 -0.00001 -0.00015 -0.00004 -0.00019 1.93080 A23 1.83374 -0.00003 -0.00006 0.00023 0.00017 1.83392 A24 1.95143 -0.00001 -0.00014 -0.00005 -0.00018 1.95125 A25 1.89874 0.00002 0.00011 0.00004 0.00015 1.89889 A26 1.90175 0.00000 -0.00003 0.00009 0.00006 1.90181 A27 1.86426 -0.00003 -0.00013 -0.00003 -0.00016 1.86410 A28 1.90709 0.00002 0.00026 -0.00013 0.00013 1.90722 A29 1.94085 -0.00000 -0.00008 0.00008 0.00000 1.94085 A30 1.84375 -0.00010 -0.00035 -0.00003 -0.00038 1.84337 A31 1.91766 0.00000 -0.00012 -0.00006 -0.00016 1.91749 A32 1.89407 -0.00001 0.00011 -0.00002 0.00008 1.89416 A33 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A34 1.92406 0.00001 -0.00008 0.00021 0.00012 1.92418 A35 1.87286 -0.00001 0.00005 -0.00009 -0.00003 1.87282 A36 1.95453 0.00000 0.00002 -0.00003 -0.00001 1.95452 A37 1.89083 -0.00003 -0.00055 0.00022 -0.00034 1.89050 A38 1.88629 0.00001 0.00016 -0.00002 0.00014 1.88643 A39 1.85215 0.00001 -0.00017 0.00012 -0.00004 1.85211 D1 -0.92739 0.00002 0.00108 -0.00014 0.00094 -0.92645 D2 1.17384 0.00005 0.00114 0.00012 0.00125 1.17509 D3 -3.01443 0.00001 0.00069 0.00016 0.00085 -3.01357 D4 -3.08775 -0.00001 0.00142 -0.00025 0.00117 -3.08659 D5 -0.98653 0.00002 0.00148 0.00000 0.00148 -0.98506 D6 1.10839 -0.00002 0.00103 0.00005 0.00107 1.10947 D7 1.19248 -0.00001 0.00146 -0.00036 0.00110 1.19358 D8 -2.98948 0.00001 0.00151 -0.00010 0.00141 -2.98807 D9 -0.89456 -0.00002 0.00107 -0.00006 0.00101 -0.89354 D10 1.06454 0.00001 -0.00047 0.00027 -0.00019 1.06435 D11 -3.07326 -0.00006 -0.00104 0.00002 -0.00101 -3.07427 D12 -1.02726 0.00003 -0.00044 0.00022 -0.00022 -1.02749 D13 2.08500 -0.00001 -0.00615 -0.00040 -0.00654 2.07846 D14 -1.06383 -0.00003 -0.00543 -0.00039 -0.00581 -1.06964 D15 -0.08228 0.00002 -0.00577 -0.00033 -0.00610 -0.08838 D16 3.05208 0.00000 -0.00505 -0.00032 -0.00537 3.04671 D17 -2.17572 -0.00002 -0.00648 -0.00026 -0.00674 -2.18246 D18 0.95863 -0.00004 -0.00576 -0.00024 -0.00600 0.95263 D19 0.83535 -0.00003 -0.00076 0.00005 -0.00071 0.83464 D20 2.90601 -0.00003 -0.00081 0.00013 -0.00068 2.90533 D21 -1.25939 -0.00003 -0.00098 0.00035 -0.00063 -1.26002 D22 -1.25313 0.00004 -0.00042 -0.00016 -0.00058 -1.25372 D23 0.81753 0.00003 -0.00048 -0.00008 -0.00056 0.81697 D24 2.93531 0.00003 -0.00064 0.00014 -0.00051 2.93481 D25 2.90261 -0.00000 -0.00034 -0.00036 -0.00070 2.90192 D26 -1.30991 -0.00000 -0.00039 -0.00028 -0.00067 -1.31058 D27 0.80788 -0.00000 -0.00056 -0.00006 -0.00062 0.80726 D28 -2.78280 0.00002 0.00273 0.00113 0.00385 -2.77894 D29 -0.66868 0.00001 0.00288 0.00119 0.00409 -0.66460 D30 1.44285 0.00004 0.00299 0.00130 0.00429 1.44713 D31 -1.10146 -0.00004 -0.00048 -0.00032 -0.00081 -1.10227 D32 3.12701 -0.00001 -0.00031 -0.00028 -0.00060 3.12642 D33 1.00838 -0.00002 -0.00027 -0.00046 -0.00072 1.00765 D34 -3.11810 -0.00003 -0.00010 0.00015 0.00005 -3.11805 D35 0.03091 -0.00001 -0.00084 0.00014 -0.00070 0.03021 D36 -0.85927 0.00002 0.00011 -0.00012 -0.00002 -0.85929 D37 -2.96418 0.00001 0.00021 -0.00033 -0.00012 -2.96430 D38 1.18730 0.00001 0.00011 -0.00027 -0.00016 1.18714 D39 -2.93611 0.00000 0.00003 -0.00049 -0.00046 -2.93657 D40 1.24217 -0.00001 0.00013 -0.00069 -0.00056 1.24161 D41 -0.88954 -0.00001 0.00003 -0.00063 -0.00060 -0.89014 D42 1.25746 0.00002 0.00020 -0.00021 -0.00000 1.25745 D43 -0.84745 0.00000 0.00031 -0.00041 -0.00010 -0.84755 D44 -2.97916 0.00001 0.00021 -0.00035 -0.00014 -2.97930 D45 1.50842 -0.00003 -0.00666 -0.00225 -0.00891 1.49951 D46 -2.66733 -0.00002 -0.00656 -0.00210 -0.00865 -2.67598 D47 -0.60551 -0.00003 -0.00655 -0.00254 -0.00910 -0.61461 D48 0.99001 0.00001 0.00041 0.00030 0.00072 0.99072 D49 3.07670 0.00000 0.00042 0.00037 0.00079 3.07749 D50 -1.07373 0.00001 0.00043 0.00041 0.00083 -1.07290 D51 3.06527 0.00001 0.00039 0.00031 0.00070 3.06596 D52 -1.13123 0.00001 0.00039 0.00038 0.00077 -1.13045 D53 1.00153 0.00001 0.00040 0.00041 0.00081 1.00234 D54 -1.11672 -0.00000 0.00036 0.00031 0.00067 -1.11605 D55 0.96997 -0.00000 0.00037 0.00038 0.00075 0.97072 D56 3.10272 0.00000 0.00038 0.00041 0.00079 3.10352 D57 -1.04817 -0.00000 -0.00265 0.00011 -0.00254 -1.05070 D58 3.12583 0.00001 -0.00247 0.00016 -0.00231 3.12352 D59 1.04639 0.00001 -0.00266 0.00029 -0.00237 1.04402 D60 3.10462 -0.00000 -0.00068 -0.00031 -0.00099 3.10363 D61 1.00369 -0.00001 -0.00056 -0.00036 -0.00092 1.00277 D62 -1.08013 -0.00000 -0.00058 -0.00037 -0.00095 -1.08108 Item Value Threshold Converged? Maximum Force 0.000209 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.013799 0.010000 NO RMS Displacement 0.002859 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538996 0.000000 3 O 1.413759 2.446561 0.000000 4 C 1.524098 2.503013 2.424563 0.000000 5 C 2.538569 1.544113 2.892125 3.878180 0.000000 6 O 2.395299 1.412902 2.909847 2.821663 2.418447 7 C 2.341390 2.870029 1.418105 3.698105 2.502785 8 O 2.408001 3.469028 2.588150 1.342258 4.730089 9 O 2.395713 2.984632 3.556592 1.211555 4.445631 10 C 2.888921 2.534350 2.444155 4.304036 1.525299 11 O 3.767348 2.416457 4.121010 4.902963 1.431313 12 O 3.555317 4.139127 2.287072 4.709037 3.698981 13 O 4.144314 3.756426 3.673055 5.625050 2.388687 14 H 1.104436 2.149204 2.075654 2.113325 2.818554 15 H 2.146451 1.102634 3.363153 2.738569 2.175496 16 H 2.887843 2.183834 3.378474 4.274407 1.099193 17 H 3.197127 1.914004 3.625280 3.773591 2.371601 18 H 2.575608 3.226353 2.063974 3.970289 2.770164 19 H 3.224954 4.168052 3.559768 1.860317 5.540861 20 H 3.287111 2.827682 2.684848 4.482266 2.149373 21 H 4.199422 2.785506 4.785839 5.261480 1.964934 22 H 3.771478 4.657043 2.461224 4.751005 4.417120 23 H 4.615118 4.442096 3.859723 6.053395 3.220513 6 7 8 9 10 6 O 0.000000 7 C 3.531276 0.000000 8 O 3.396054 4.005620 0.000000 9 O 3.355404 4.718026 2.255726 0.000000 10 C 3.039037 1.532571 4.793644 5.177541 0.000000 11 O 2.695466 3.736117 5.721768 5.341824 2.391389 12 O 4.520071 1.394657 4.669209 5.833516 2.351547 13 O 4.347396 2.420242 6.147393 6.449282 1.416432 14 H 3.327986 2.604154 3.125445 2.646346 3.282749 15 H 2.079787 3.806688 3.934734 2.749035 3.471142 16 H 3.358750 2.818411 5.267007 4.706603 2.139646 17 H 0.974961 3.951287 4.363058 4.220584 3.076924 18 H 4.211867 1.107994 4.469226 4.843909 2.167381 19 H 3.993881 4.975507 0.976449 2.283718 5.720916 20 H 2.785045 2.135093 4.756133 5.418099 1.099015 21 H 3.230394 4.438847 6.230831 5.502257 3.194415 22 H 5.089787 1.930760 4.568343 5.888592 3.207290 23 H 4.911420 2.531272 6.394800 6.987366 1.927076 11 12 13 14 15 11 O 0.000000 12 O 4.727548 0.000000 13 O 2.883040 2.814493 0.000000 14 H 4.157253 3.879365 4.290275 0.000000 15 H 2.792085 5.141226 4.529844 2.386137 0.000000 16 H 2.089345 4.069361 2.531444 2.729281 2.431953 17 H 2.104226 4.886083 4.204655 4.025268 2.439938 18 H 4.117278 2.071344 2.644842 2.342194 3.936033 19 H 6.456878 5.634597 7.088368 3.849302 4.458960 20 H 2.557950 2.548526 2.092769 3.957260 3.857727 21 H 0.969550 5.530961 3.536083 4.423646 2.780334 22 H 5.559563 0.970706 3.683056 3.988744 5.606155 23 H 3.736189 2.404348 0.971317 4.806496 5.311637 16 17 18 19 20 16 H 0.000000 17 H 3.365927 0.000000 18 H 2.636905 4.638863 0.000000 19 H 6.062317 4.948677 5.397953 0.000000 20 H 3.042803 2.721803 3.056103 5.653085 0.000000 21 H 2.206010 2.647581 4.640196 6.900892 3.503126 22 H 4.692119 5.583878 2.314369 5.496142 3.448376 23 H 3.426098 4.826305 2.850010 7.360395 2.326868 21 22 23 21 H 0.000000 22 H 6.322327 0.000000 23 H 4.458309 3.263589 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006903 0.167416 -0.564011 2 6 0 -0.367085 -1.178308 -0.179085 3 8 0 -0.365426 1.255418 0.071183 4 6 0 -2.495126 0.138205 -0.236580 5 6 0 1.156951 -1.152818 -0.425965 6 8 0 -0.623085 -1.418564 1.189502 7 6 0 1.001091 1.341822 -0.297855 8 8 0 -2.879100 1.063354 0.656908 9 8 0 -3.248493 -0.655942 -0.755845 10 6 0 1.791213 0.108142 0.152159 11 8 0 1.743520 -2.281494 0.230298 12 8 0 1.571022 2.441558 0.343102 13 8 0 3.129272 0.189278 -0.305328 14 1 0 -0.940148 0.268129 -1.661818 15 1 0 -0.827672 -1.957486 -0.808802 16 1 0 1.368731 -1.178670 -1.504254 17 1 0 0.052789 -2.065320 1.464182 18 1 0 1.071159 1.439289 -1.399327 19 1 0 -3.835875 0.919969 0.789100 20 1 0 1.733231 0.064922 1.248793 21 1 0 1.694397 -3.041967 -0.369114 22 1 0 1.093902 3.237288 0.057721 23 1 0 3.486958 1.018216 0.052972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221921 0.6225476 0.4601795 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.1330886862 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -761.179188217 A.U. after 9 cycles Convg = 0.3080D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000122859 RMS 0.000018536 Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.99D+00 RLast= 2.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00192 0.00210 0.00516 0.00595 0.01238 Eigenvalues --- 0.01314 0.01358 0.01413 0.02961 0.03318 Eigenvalues --- 0.03891 0.04539 0.04835 0.04920 0.05056 Eigenvalues --- 0.05345 0.05782 0.05842 0.06325 0.06471 Eigenvalues --- 0.06660 0.06860 0.07403 0.08496 0.09121 Eigenvalues --- 0.10658 0.11406 0.14465 0.15878 0.15963 Eigenvalues --- 0.16016 0.16425 0.17014 0.17321 0.19189 Eigenvalues --- 0.19562 0.20176 0.20973 0.23694 0.26700 Eigenvalues --- 0.27065 0.27897 0.28466 0.29823 0.33984 Eigenvalues --- 0.34214 0.34348 0.34378 0.34444 0.35375 Eigenvalues --- 0.37666 0.38156 0.41338 0.41750 0.41984 Eigenvalues --- 0.43371 0.51232 0.51371 0.51404 0.51959 Eigenvalues --- 0.64647 0.74701 1.010961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.20222 -0.02976 -0.16993 -0.20996 0.21417 DIIS coeff's: -0.01560 0.00746 -0.00221 -0.00289 0.00474 DIIS coeff's: 0.00067 -0.00051 0.00160 Cosine: 0.576 > 0.500 Length: 1.465 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00069537 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90828 0.00001 0.00018 0.00001 0.00019 2.90847 R2 2.67162 0.00003 0.00002 0.00005 0.00007 2.67169 R3 2.88013 -0.00006 -0.00022 -0.00008 -0.00030 2.87982 R4 2.08708 -0.00001 -0.00004 -0.00002 -0.00006 2.08702 R5 2.91795 -0.00004 0.00001 -0.00009 -0.00008 2.91787 R6 2.67000 -0.00006 -0.00005 -0.00009 -0.00014 2.66986 R7 2.08368 -0.00000 0.00002 -0.00001 0.00001 2.08369 R8 2.67983 0.00000 0.00002 -0.00002 0.00000 2.67983 R9 2.53650 -0.00012 -0.00010 -0.00005 -0.00015 2.53635 R10 2.28951 -0.00001 -0.00000 0.00001 0.00001 2.28952 R11 2.88240 0.00001 0.00003 -0.00000 0.00003 2.88243 R12 2.70479 -0.00001 -0.00003 -0.00000 -0.00003 2.70476 R13 2.07717 0.00001 0.00005 -0.00001 0.00004 2.07721 R14 1.84241 -0.00002 -0.00005 0.00002 -0.00003 1.84238 R15 2.89614 0.00001 -0.00004 0.00003 -0.00001 2.89613 R16 2.63552 -0.00003 -0.00003 -0.00005 -0.00008 2.63544 R17 2.09381 0.00002 0.00000 0.00003 0.00003 2.09384 R18 1.84522 -0.00002 -0.00014 0.00004 -0.00009 1.84513 R19 2.67667 -0.00001 0.00000 -0.00003 -0.00003 2.67664 R20 2.07684 0.00000 -0.00002 0.00003 0.00002 2.07685 R21 1.83218 -0.00000 0.00004 0.00001 0.00005 1.83223 R22 1.83437 -0.00000 -0.00003 0.00002 -0.00001 1.83436 R23 1.83552 -0.00001 -0.00002 0.00001 -0.00000 1.83552 A1 1.95188 -0.00001 -0.00013 -0.00001 -0.00013 1.95174 A2 1.91289 -0.00003 -0.00013 -0.00002 -0.00015 1.91274 A3 1.87887 0.00000 0.00001 0.00004 0.00006 1.87893 A4 1.94044 0.00003 0.00006 -0.00005 0.00000 1.94044 A5 1.92729 -0.00001 -0.00004 0.00003 -0.00000 1.92729 A6 1.84867 0.00001 0.00023 0.00001 0.00025 1.84892 A7 1.93468 0.00000 0.00010 -0.00006 0.00005 1.93473 A8 1.89192 -0.00002 -0.00024 0.00007 -0.00017 1.89175 A9 1.87696 0.00001 0.00012 -0.00006 0.00006 1.87702 A10 1.91400 0.00000 0.00001 -0.00002 -0.00001 1.91400 A11 1.90990 0.00000 0.00003 0.00006 0.00008 1.90998 A12 1.93622 0.00000 -0.00003 0.00001 -0.00002 1.93620 A13 1.94679 -0.00000 0.00001 -0.00012 -0.00010 1.94670 A14 1.99230 0.00005 0.00010 -0.00001 0.00009 1.99239 A15 2.12665 -0.00001 0.00016 -0.00006 0.00010 2.12675 A16 2.16422 -0.00004 -0.00027 0.00007 -0.00019 2.16403 A17 1.94278 0.00001 0.00011 -0.00001 0.00011 1.94289 A18 1.89458 -0.00002 -0.00002 0.00001 -0.00001 1.89458 A19 1.92476 -0.00000 -0.00000 0.00004 0.00003 1.92479 A20 1.88358 -0.00000 -0.00008 -0.00010 -0.00018 1.88339 A21 1.88719 0.00000 0.00003 0.00002 0.00005 1.88724 A22 1.93080 0.00001 -0.00004 0.00003 -0.00000 1.93080 A23 1.83392 -0.00003 0.00009 -0.00016 -0.00007 1.83384 A24 1.95125 -0.00001 -0.00007 -0.00007 -0.00014 1.95110 A25 1.89889 0.00000 0.00004 0.00003 0.00007 1.89895 A26 1.90181 0.00000 -0.00003 -0.00004 -0.00007 1.90174 A27 1.86410 0.00001 -0.00001 0.00008 0.00007 1.86417 A28 1.90722 0.00001 0.00008 -0.00005 0.00004 1.90726 A29 1.94085 -0.00000 -0.00001 0.00005 0.00004 1.94089 A30 1.84337 -0.00003 -0.00030 0.00014 -0.00017 1.84320 A31 1.91749 0.00000 -0.00001 -0.00002 -0.00003 1.91746 A32 1.89416 -0.00001 0.00001 -0.00003 -0.00002 1.89414 A33 1.90049 0.00001 -0.00001 0.00011 0.00010 1.90059 A34 1.92418 0.00000 0.00001 0.00000 0.00001 1.92419 A35 1.87282 -0.00001 -0.00001 -0.00004 -0.00005 1.87277 A36 1.95452 0.00000 0.00000 -0.00001 -0.00000 1.95452 A37 1.89050 -0.00003 -0.00021 -0.00003 -0.00025 1.89025 A38 1.88643 0.00001 0.00010 0.00001 0.00012 1.88655 A39 1.85211 -0.00001 -0.00006 0.00001 -0.00005 1.85205 D1 -0.92645 0.00001 0.00026 -0.00012 0.00013 -0.92631 D2 1.17509 0.00001 0.00019 -0.00014 0.00005 1.17514 D3 -3.01357 0.00000 0.00009 -0.00013 -0.00003 -3.01361 D4 -3.08659 0.00000 0.00037 -0.00004 0.00033 -3.08626 D5 -0.98506 -0.00000 0.00030 -0.00005 0.00024 -0.98481 D6 1.10947 -0.00001 0.00021 -0.00004 0.00016 1.10963 D7 1.19358 -0.00000 0.00014 -0.00006 0.00008 1.19367 D8 -2.98807 -0.00001 0.00007 -0.00007 -0.00000 -2.98807 D9 -0.89354 -0.00001 -0.00002 -0.00006 -0.00009 -0.89363 D10 1.06435 0.00000 0.00010 0.00018 0.00028 1.06464 D11 -3.07427 -0.00002 -0.00012 0.00012 -0.00000 -3.07427 D12 -1.02749 0.00001 0.00019 0.00011 0.00030 -1.02718 D13 2.07846 0.00000 0.00042 -0.00014 0.00028 2.07874 D14 -1.06964 -0.00001 0.00026 -0.00012 0.00015 -1.06949 D15 -0.08838 0.00001 0.00064 -0.00008 0.00056 -0.08782 D16 3.04671 -0.00000 0.00048 -0.00006 0.00042 3.04713 D17 -2.18246 -0.00000 0.00050 -0.00009 0.00041 -2.18205 D18 0.95263 -0.00002 0.00034 -0.00007 0.00028 0.95290 D19 0.83464 -0.00001 -0.00035 0.00006 -0.00029 0.83435 D20 2.90533 -0.00001 -0.00039 -0.00006 -0.00045 2.90488 D21 -1.26002 -0.00002 -0.00045 0.00001 -0.00044 -1.26046 D22 -1.25372 0.00001 -0.00013 0.00002 -0.00011 -1.25382 D23 0.81697 0.00001 -0.00017 -0.00010 -0.00027 0.81670 D24 2.93481 0.00000 -0.00023 -0.00003 -0.00026 2.93455 D25 2.90192 0.00000 -0.00012 -0.00002 -0.00014 2.90178 D26 -1.31058 -0.00000 -0.00016 -0.00014 -0.00030 -1.31088 D27 0.80726 -0.00000 -0.00022 -0.00007 -0.00029 0.80697 D28 -2.77894 0.00001 0.00144 0.00047 0.00190 -2.77704 D29 -0.66460 0.00001 0.00142 0.00043 0.00185 -0.66274 D30 1.44713 0.00001 0.00145 0.00050 0.00194 1.44908 D31 -1.10227 -0.00001 -0.00034 -0.00016 -0.00050 -1.10277 D32 3.12642 -0.00001 -0.00031 -0.00024 -0.00055 3.12587 D33 1.00765 -0.00001 -0.00030 -0.00029 -0.00059 1.00706 D34 -3.11805 -0.00001 -0.00034 0.00012 -0.00022 -3.11827 D35 0.03021 0.00001 -0.00019 0.00009 -0.00009 0.03012 D36 -0.85929 -0.00000 0.00023 -0.00009 0.00014 -0.85916 D37 -2.96430 -0.00000 0.00022 -0.00006 0.00016 -2.96414 D38 1.18714 -0.00001 0.00021 -0.00009 0.00012 1.18725 D39 -2.93657 0.00001 0.00023 -0.00004 0.00019 -2.93638 D40 1.24161 0.00001 0.00022 -0.00001 0.00022 1.24182 D41 -0.89014 0.00001 0.00022 -0.00004 0.00018 -0.88996 D42 1.25745 0.00000 0.00031 -0.00003 0.00027 1.25773 D43 -0.84755 0.00000 0.00030 0.00000 0.00030 -0.84726 D44 -2.97930 -0.00000 0.00029 -0.00003 0.00026 -2.97904 D45 1.49951 -0.00002 -0.00318 -0.00081 -0.00399 1.49553 D46 -2.67598 -0.00001 -0.00310 -0.00087 -0.00397 -2.67995 D47 -0.61461 -0.00001 -0.00314 -0.00088 -0.00402 -0.61863 D48 0.99072 0.00000 0.00006 0.00014 0.00021 0.99093 D49 3.07749 -0.00000 0.00008 0.00009 0.00017 3.07766 D50 -1.07290 -0.00000 0.00008 0.00005 0.00014 -1.07276 D51 3.06596 0.00000 0.00006 0.00019 0.00025 3.06622 D52 -1.13045 -0.00000 0.00007 0.00014 0.00021 -1.13024 D53 1.00234 -0.00000 0.00008 0.00010 0.00018 1.00252 D54 -1.11605 0.00001 0.00009 0.00027 0.00036 -1.11569 D55 0.97072 0.00000 0.00010 0.00022 0.00032 0.97104 D56 3.10352 0.00000 0.00011 0.00018 0.00029 3.10380 D57 -1.05070 0.00001 -0.00074 0.00091 0.00017 -1.05053 D58 3.12352 0.00002 -0.00067 0.00093 0.00027 3.12378 D59 1.04402 0.00001 -0.00076 0.00092 0.00016 1.04418 D60 3.10363 -0.00001 -0.00030 -0.00027 -0.00057 3.10306 D61 1.00277 -0.00001 -0.00030 -0.00022 -0.00052 1.00225 D62 -1.08108 0.00000 -0.00030 -0.00016 -0.00046 -1.08154 Item Value Threshold Converged? Maximum Force 0.000123 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.005785 0.010000 YES RMS Displacement 0.000695 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4138 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5241 -DE/DX = -0.0001 ! ! R4 R(1,14) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5441 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4129 -DE/DX = -0.0001 ! ! R7 R(2,15) 1.1026 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4181 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3423 -DE/DX = -0.0001 ! ! R10 R(4,9) 1.2116 -DE/DX = 0.0 ! ! R11 R(5,10) 1.5253 -DE/DX = 0.0 ! ! R12 R(5,11) 1.4313 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 0.975 -DE/DX = 0.0 ! ! R15 R(7,10) 1.5326 -DE/DX = 0.0 ! ! R16 R(7,12) 1.3947 -DE/DX = 0.0 ! ! R17 R(7,18) 1.108 -DE/DX = 0.0 ! ! R18 R(8,19) 0.9764 -DE/DX = 0.0 ! ! R19 R(10,13) 1.4164 -DE/DX = 0.0 ! ! R20 R(10,20) 1.099 -DE/DX = 0.0 ! ! R21 R(11,21) 0.9696 -DE/DX = 0.0 ! ! R22 R(12,22) 0.9707 -DE/DX = 0.0 ! ! R23 R(13,23) 0.9713 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.8343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6005 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.6513 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.179 -DE/DX = 0.0 ! ! A5 A(3,1,14) 110.4258 -DE/DX = 0.0 ! ! A6 A(4,1,14) 105.9211 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.8491 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3991 -DE/DX = 0.0 ! ! A9 A(1,2,15) 107.5421 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.6643 -DE/DX = 0.0 ! ! A11 A(5,2,15) 109.4291 -DE/DX = 0.0 ! ! A12 A(6,2,15) 110.9371 -DE/DX = 0.0 ! ! A13 A(1,3,7) 111.5431 -DE/DX = 0.0 ! ! A14 A(1,4,8) 114.1502 -DE/DX = 0.0 ! ! A15 A(1,4,9) 121.8479 -DE/DX = 0.0 ! ! A16 A(8,4,9) 124.0008 -DE/DX = 0.0 ! ! A17 A(2,5,10) 111.3134 -DE/DX = 0.0 ! ! A18 A(2,5,11) 108.5515 -DE/DX = 0.0 ! ! A19 A(2,5,16) 110.2807 -DE/DX = 0.0 ! ! A20 A(10,5,11) 107.921 -DE/DX = 0.0 ! ! A21 A(10,5,16) 108.1281 -DE/DX = 0.0 ! ! A22 A(11,5,16) 110.6269 -DE/DX = 0.0 ! ! A23 A(2,6,17) 105.0757 -DE/DX = 0.0 ! ! A24 A(3,7,10) 111.7982 -DE/DX = 0.0 ! ! A25 A(3,7,12) 108.7981 -DE/DX = 0.0 ! ! A26 A(3,7,18) 108.9656 -DE/DX = 0.0 ! ! A27 A(10,7,12) 106.8052 -DE/DX = 0.0 ! ! A28 A(10,7,18) 109.2756 -DE/DX = 0.0 ! ! A29 A(12,7,18) 111.2026 -DE/DX = 0.0 ! ! A30 A(4,8,19) 105.6171 -DE/DX = 0.0 ! ! A31 A(5,10,7) 109.8643 -DE/DX = 0.0 ! ! A32 A(5,10,13) 108.5272 -DE/DX = 0.0 ! ! A33 A(5,10,20) 108.8901 -DE/DX = 0.0 ! ! A34 A(7,10,13) 110.2476 -DE/DX = 0.0 ! ! A35 A(7,10,20) 107.3048 -DE/DX = 0.0 ! ! A36 A(13,10,20) 111.9858 -DE/DX = 0.0 ! ! A37 A(5,11,21) 108.3176 -DE/DX = 0.0 ! ! A38 A(7,12,22) 108.0846 -DE/DX = 0.0 ! ! A39 A(10,13,23) 106.1179 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -53.0814 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 67.3275 -DE/DX = 0.0 ! ! D3 D(3,1,2,15) -172.6651 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -176.8485 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -56.4395 -DE/DX = 0.0 ! ! D6 D(4,1,2,15) 63.5678 -DE/DX = 0.0 ! ! D7 D(14,1,2,5) 68.3874 -DE/DX = 0.0 ! ! D8 D(14,1,2,6) -171.2037 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) -51.1963 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) 60.9829 -DE/DX = 0.0 ! ! D11 D(4,1,3,7) -176.1426 -DE/DX = 0.0 ! ! D12 D(14,1,3,7) -58.8707 -DE/DX = 0.0 ! ! D13 D(2,1,4,8) 119.0867 -DE/DX = 0.0 ! ! D14 D(2,1,4,9) -61.286 -DE/DX = 0.0 ! ! D15 D(3,1,4,8) -5.0638 -DE/DX = 0.0 ! ! D16 D(3,1,4,9) 174.5635 -DE/DX = 0.0 ! ! D17 D(14,1,4,8) -125.0458 -DE/DX = 0.0 ! ! D18 D(14,1,4,9) 54.5815 -DE/DX = 0.0 ! ! D19 D(1,2,5,10) 47.8213 -DE/DX = 0.0 ! ! D20 D(1,2,5,11) 166.4631 -DE/DX = 0.0 ! ! D21 D(1,2,5,16) -72.1939 -DE/DX = 0.0 ! ! D22 D(6,2,5,10) -71.8326 -DE/DX = 0.0 ! ! D23 D(6,2,5,11) 46.8091 -DE/DX = 0.0 ! ! D24 D(6,2,5,16) 168.1521 -DE/DX = 0.0 ! ! D25 D(15,2,5,10) 166.2676 -DE/DX = 0.0 ! ! D26 D(15,2,5,11) -75.0906 -DE/DX = 0.0 ! ! D27 D(15,2,5,16) 46.2524 -DE/DX = 0.0 ! ! D28 D(1,2,6,17) -159.2217 -DE/DX = 0.0 ! ! D29 D(5,2,6,17) -38.0786 -DE/DX = 0.0 ! ! D30 D(15,2,6,17) 82.9146 -DE/DX = 0.0 ! ! D31 D(1,3,7,10) -63.1553 -DE/DX = 0.0 ! ! D32 D(1,3,7,12) 179.1304 -DE/DX = 0.0 ! ! D33 D(1,3,7,18) 57.7342 -DE/DX = 0.0 ! ! D34 D(1,4,8,19) -178.6511 -DE/DX = 0.0 ! ! D35 D(9,4,8,19) 1.7308 -DE/DX = 0.0 ! ! D36 D(2,5,10,7) -49.2339 -DE/DX = 0.0 ! ! D37 D(2,5,10,13) -169.842 -DE/DX = 0.0 ! ! D38 D(2,5,10,20) 68.018 -DE/DX = 0.0 ! ! D39 D(11,5,10,7) -168.2532 -DE/DX = 0.0 ! ! D40 D(11,5,10,13) 71.1388 -DE/DX = 0.0 ! ! D41 D(11,5,10,20) -51.0013 -DE/DX = 0.0 ! ! D42 D(16,5,10,7) 72.0468 -DE/DX = 0.0 ! ! D43 D(16,5,10,13) -48.5613 -DE/DX = 0.0 ! ! D44 D(16,5,10,20) -170.7013 -DE/DX = 0.0 ! ! D45 D(2,5,11,21) 85.9158 -DE/DX = 0.0 ! ! D46 D(10,5,11,21) -153.3224 -DE/DX = 0.0 ! ! D47 D(16,5,11,21) -35.2143 -DE/DX = 0.0 ! ! D48 D(3,7,10,5) 56.7644 -DE/DX = 0.0 ! ! D49 D(3,7,10,13) 176.3274 -DE/DX = 0.0 ! ! D50 D(3,7,10,20) -61.4725 -DE/DX = 0.0 ! ! D51 D(12,7,10,5) 175.6668 -DE/DX = 0.0 ! ! D52 D(12,7,10,13) -64.7702 -DE/DX = 0.0 ! ! D53 D(12,7,10,20) 57.4299 -DE/DX = 0.0 ! ! D54 D(18,7,10,5) -63.9448 -DE/DX = 0.0 ! ! D55 D(18,7,10,13) 55.6183 -DE/DX = 0.0 ! ! D56 D(18,7,10,20) 177.8183 -DE/DX = 0.0 ! ! D57 D(3,7,12,22) -60.2008 -DE/DX = 0.0 ! ! D58 D(10,7,12,22) 178.9643 -DE/DX = 0.0 ! ! D59 D(18,7,12,22) 59.8181 -DE/DX = 0.0 ! ! D60 D(5,10,13,23) 177.8248 -DE/DX = 0.0 ! ! D61 D(7,10,13,23) 57.4544 -DE/DX = 0.0 ! ! D62 D(20,10,13,23) -61.9413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538996 0.000000 3 O 1.413759 2.446561 0.000000 4 C 1.524098 2.503013 2.424563 0.000000 5 C 2.538569 1.544113 2.892125 3.878180 0.000000 6 O 2.395299 1.412902 2.909847 2.821663 2.418447 7 C 2.341390 2.870029 1.418105 3.698105 2.502785 8 O 2.408001 3.469028 2.588150 1.342258 4.730089 9 O 2.395713 2.984632 3.556592 1.211555 4.445631 10 C 2.888921 2.534350 2.444155 4.304036 1.525299 11 O 3.767348 2.416457 4.121010 4.902963 1.431313 12 O 3.555317 4.139127 2.287072 4.709037 3.698981 13 O 4.144314 3.756426 3.673055 5.625050 2.388687 14 H 1.104436 2.149204 2.075654 2.113325 2.818554 15 H 2.146451 1.102634 3.363153 2.738569 2.175496 16 H 2.887843 2.183834 3.378474 4.274407 1.099193 17 H 3.197127 1.914004 3.625280 3.773591 2.371601 18 H 2.575608 3.226353 2.063974 3.970289 2.770164 19 H 3.224954 4.168052 3.559768 1.860317 5.540861 20 H 3.287111 2.827682 2.684848 4.482266 2.149373 21 H 4.199422 2.785506 4.785839 5.261480 1.964934 22 H 3.771478 4.657043 2.461224 4.751005 4.417120 23 H 4.615118 4.442096 3.859723 6.053395 3.220513 6 7 8 9 10 6 O 0.000000 7 C 3.531276 0.000000 8 O 3.396054 4.005620 0.000000 9 O 3.355404 4.718026 2.255726 0.000000 10 C 3.039037 1.532571 4.793644 5.177541 0.000000 11 O 2.695466 3.736117 5.721768 5.341824 2.391389 12 O 4.520071 1.394657 4.669209 5.833516 2.351547 13 O 4.347396 2.420242 6.147393 6.449282 1.416432 14 H 3.327986 2.604154 3.125445 2.646346 3.282749 15 H 2.079787 3.806688 3.934734 2.749035 3.471142 16 H 3.358750 2.818411 5.267007 4.706603 2.139646 17 H 0.974961 3.951287 4.363058 4.220584 3.076924 18 H 4.211867 1.107994 4.469226 4.843909 2.167381 19 H 3.993881 4.975507 0.976449 2.283718 5.720916 20 H 2.785045 2.135093 4.756133 5.418099 1.099015 21 H 3.230394 4.438847 6.230831 5.502257 3.194415 22 H 5.089787 1.930760 4.568343 5.888592 3.207290 23 H 4.911420 2.531272 6.394800 6.987366 1.927076 11 12 13 14 15 11 O 0.000000 12 O 4.727548 0.000000 13 O 2.883040 2.814493 0.000000 14 H 4.157253 3.879365 4.290275 0.000000 15 H 2.792085 5.141226 4.529844 2.386137 0.000000 16 H 2.089345 4.069361 2.531444 2.729281 2.431953 17 H 2.104226 4.886083 4.204655 4.025268 2.439938 18 H 4.117278 2.071344 2.644842 2.342194 3.936033 19 H 6.456878 5.634597 7.088368 3.849302 4.458960 20 H 2.557950 2.548526 2.092769 3.957260 3.857727 21 H 0.969550 5.530961 3.536083 4.423646 2.780334 22 H 5.559563 0.970706 3.683056 3.988744 5.606155 23 H 3.736189 2.404348 0.971317 4.806496 5.311637 16 17 18 19 20 16 H 0.000000 17 H 3.365927 0.000000 18 H 2.636905 4.638863 0.000000 19 H 6.062317 4.948677 5.397953 0.000000 20 H 3.042803 2.721803 3.056103 5.653085 0.000000 21 H 2.206010 2.647581 4.640196 6.900892 3.503126 22 H 4.692119 5.583878 2.314369 5.496142 3.448376 23 H 3.426098 4.826305 2.850010 7.360395 2.326868 21 22 23 21 H 0.000000 22 H 6.322327 0.000000 23 H 4.458309 3.263589 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006903 0.167416 -0.564011 2 6 0 -0.367085 -1.178308 -0.179085 3 8 0 -0.365426 1.255418 0.071183 4 6 0 -2.495126 0.138205 -0.236580 5 6 0 1.156951 -1.152818 -0.425965 6 8 0 -0.623085 -1.418564 1.189502 7 6 0 1.001091 1.341822 -0.297855 8 8 0 -2.879100 1.063354 0.656908 9 8 0 -3.248493 -0.655942 -0.755845 10 6 0 1.791213 0.108142 0.152159 11 8 0 1.743520 -2.281494 0.230298 12 8 0 1.571022 2.441558 0.343102 13 8 0 3.129272 0.189278 -0.305328 14 1 0 -0.940148 0.268129 -1.661818 15 1 0 -0.827672 -1.957486 -0.808802 16 1 0 1.368731 -1.178670 -1.504254 17 1 0 0.052789 -2.065320 1.464182 18 1 0 1.071159 1.439289 -1.399327 19 1 0 -3.835875 0.919969 0.789100 20 1 0 1.733231 0.064922 1.248793 21 1 0 1.694397 -3.041967 -0.369114 22 1 0 1.093902 3.237288 0.057721 23 1 0 3.486958 1.018216 0.052972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221921 0.6225476 0.4601795 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20080 -19.17224 -19.17135 -19.16766 -19.14881 Alpha occ. eigenvalues -- -19.14592 -19.14109 -10.32649 -10.29557 -10.26440 Alpha occ. eigenvalues -- -10.25422 -10.24965 -10.24052 -1.11271 -1.08669 Alpha occ. eigenvalues -- -1.05177 -1.03208 -1.01981 -1.01666 -1.01271 Alpha occ. eigenvalues -- -0.79011 -0.77545 -0.68041 -0.66052 -0.61037 Alpha occ. eigenvalues -- -0.58790 -0.55617 -0.54329 -0.53149 -0.52553 Alpha occ. eigenvalues -- -0.50568 -0.48285 -0.47363 -0.46213 -0.45455 Alpha occ. eigenvalues -- -0.43756 -0.41641 -0.40848 -0.39940 -0.38354 Alpha occ. eigenvalues -- -0.37081 -0.35801 -0.34578 -0.33564 -0.32172 Alpha occ. eigenvalues -- -0.31303 -0.30337 -0.28921 -0.27798 -0.26781 Alpha occ. eigenvalues -- -0.25905 Alpha virt. eigenvalues -- 0.00581 0.05000 0.06336 0.06730 0.08527 Alpha virt. eigenvalues -- 0.10967 0.11246 0.13630 0.14673 0.14813 Alpha virt. eigenvalues -- 0.16134 0.17559 0.18385 0.19083 0.20917 Alpha virt. eigenvalues -- 0.22540 0.23474 0.25764 0.26134 0.29627 Alpha virt. eigenvalues -- 0.30710 0.32144 0.36036 0.40097 0.51953 Alpha virt. eigenvalues -- 0.53658 0.54507 0.55290 0.56812 0.58832 Alpha virt. eigenvalues -- 0.59780 0.61105 0.61932 0.64995 0.65493 Alpha virt. eigenvalues -- 0.67414 0.68438 0.68876 0.71350 0.72235 Alpha virt. eigenvalues -- 0.75680 0.76064 0.77661 0.78793 0.80113 Alpha virt. eigenvalues -- 0.81193 0.82136 0.83073 0.84505 0.85786 Alpha virt. eigenvalues -- 0.87407 0.88049 0.90048 0.91597 0.92476 Alpha virt. eigenvalues -- 0.93456 0.95691 0.95889 0.98857 1.00258 Alpha virt. eigenvalues -- 1.00978 1.02867 1.03881 1.04801 1.07190 Alpha virt. eigenvalues -- 1.09089 1.11694 1.13825 1.17066 1.18760 Alpha virt. eigenvalues -- 1.21099 1.25386 1.27059 1.28753 1.30365 Alpha virt. eigenvalues -- 1.32969 1.34000 1.35698 1.40207 1.41167 Alpha virt. eigenvalues -- 1.43465 1.47929 1.50928 1.52979 1.56494 Alpha virt. eigenvalues -- 1.60447 1.61001 1.65204 1.66240 1.68751 Alpha virt. eigenvalues -- 1.70430 1.70714 1.71734 1.74179 1.75821 Alpha virt. eigenvalues -- 1.76354 1.78274 1.79736 1.80329 1.81350 Alpha virt. eigenvalues -- 1.82822 1.84759 1.87660 1.88655 1.92019 Alpha virt. eigenvalues -- 1.92998 1.93934 1.95921 1.98589 2.00503 Alpha virt. eigenvalues -- 2.05230 2.06928 2.08163 2.09335 2.10492 Alpha virt. eigenvalues -- 2.11948 2.13973 2.16069 2.17383 2.18659 Alpha virt. eigenvalues -- 2.24062 2.25319 2.31278 2.34185 2.36911 Alpha virt. eigenvalues -- 2.39809 2.41030 2.43870 2.46449 2.48458 Alpha virt. eigenvalues -- 2.50728 2.51389 2.54984 2.56987 2.59031 Alpha virt. eigenvalues -- 2.61942 2.65732 2.67324 2.69564 2.73704 Alpha virt. eigenvalues -- 2.75556 2.80682 2.85156 2.87269 2.92297 Alpha virt. eigenvalues -- 2.94903 2.95488 2.97452 3.04869 3.08092 Alpha virt. eigenvalues -- 3.17390 3.75132 3.77762 3.81816 3.88912 Alpha virt. eigenvalues -- 3.95841 4.12263 4.22866 4.31346 4.36397 Alpha virt. eigenvalues -- 4.40685 4.58998 4.68837 4.75289 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.059216 2 C 0.123324 3 O -0.485549 4 C 0.588883 5 C 0.061234 6 O -0.637311 7 C 0.338770 8 O -0.540496 9 O -0.473703 10 C 0.132931 11 O -0.624552 12 O -0.628428 13 O -0.637134 14 H 0.149343 15 H 0.134379 16 H 0.135833 17 H 0.410373 18 H 0.104212 19 H 0.412537 20 H 0.155639 21 H 0.404084 22 H 0.409214 23 H 0.407202 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.208559 2 C 0.257703 3 O -0.485549 4 C 0.588883 5 C 0.197067 6 O -0.226938 7 C 0.442982 8 O -0.127959 9 O -0.473703 10 C 0.288570 11 O -0.220468 12 O -0.219214 13 O -0.229932 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2383.6595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4830 Y= 0.7306 Z= -1.8199 Tot= 2.0197 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H10O7\MILO\26-Sep-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_galacturonic_acid_3627\\0,1\C,-0.72 29292455,-0.8932862937,0.1985001232\C,0.8149224905,-0.9086835682,0.255 7902279\O,-1.233135231,0.4230294998,0.1228905774\C,-1.2869520055,-1.63 39818131,1.4051991032\C,1.4165347929,-0.0979686567,-0.9125797914\O,1.2 210639502,-0.3435543151,1.4854117515\C,-0.7824094504,1.089946606,-1.04 4623908\O,-2.05482949,-0.8769783909,2.2045526831\O,-1.0544810108,-2.80 6715558,1.6014628338\C,0.7404173879,1.2624234834,-1.0494573504\O,2.804 7638015,0.1251174347,-0.6447948232\O,-1.3333764989,2.3708760885,-1.071 4898962\O,1.1628096167,1.8547065373,-2.2648027856\H,-1.0309412566,-1.4 774946917,-0.6867168696\H,1.1398621218,-1.9595255085,0.1786770463\H,1. 2872098064,-0.6409810464,-1.8594898779\H,2.1450063646,-0.0662048101,1. 3441458387\H,-1.0869699019,0.5039818007,-1.9343089868\H,-2.3274948851, -1.4615439086,2.9376208415\H,1.0023258911,1.879182662,-0.1783392912\H, 3.304036011,-0.6415543456,-0.9656833667\H,-2.2999849402,2.2828944375,- 1.0855627883\H,0.6869258681,2.6986964943,-2.333155699\\Version=IA64L-G 03RevC.02\State=1-A\HF=-761.1791882\RMSD=3.080e-09\RMSF=3.069e-05\Dipo le=-0.3274331,-0.1824796,-0.7006382\PG=C01 [X(C6H10O7)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 9 minutes 34.1 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 16:16:41 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31518.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 993. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------------ D_galacturonic_acid_3627 ------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.7229292455,-0.8932862937,0.1985001232 C,0,0.8149224905,-0.9086835682,0.2557902279 O,0,-1.233135231,0.4230294998,0.1228905774 C,0,-1.2869520055,-1.6339818131,1.4051991032 C,0,1.4165347929,-0.0979686567,-0.9125797914 O,0,1.2210639502,-0.3435543151,1.4854117515 C,0,-0.7824094504,1.089946606,-1.044623908 O,0,-2.05482949,-0.8769783909,2.2045526831 O,0,-1.0544810108,-2.806715558,1.6014628338 C,0,0.7404173879,1.2624234834,-1.0494573504 O,0,2.8047638015,0.1251174347,-0.6447948232 O,0,-1.3333764989,2.3708760885,-1.0714898962 O,0,1.1628096167,1.8547065373,-2.2648027856 H,0,-1.0309412566,-1.4774946917,-0.6867168696 H,0,1.1398621218,-1.9595255085,0.1786770463 H,0,1.2872098064,-0.6409810464,-1.8594898779 H,0,2.1450063646,-0.0662048101,1.3441458387 H,0,-1.0869699019,0.5039818007,-1.9343089868 H,0,-2.3274948851,-1.4615439086,2.9376208415 H,0,1.0023258911,1.879182662,-0.1783392912 H,0,3.304036011,-0.6415543456,-0.9656833667 H,0,-2.2999849402,2.2828944375,-1.0855627883 H,0,0.6869258681,2.6986964943,-2.333155699 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538996 0.000000 3 O 1.413759 2.446561 0.000000 4 C 1.524098 2.503013 2.424563 0.000000 5 C 2.538569 1.544113 2.892125 3.878180 0.000000 6 O 2.395299 1.412902 2.909847 2.821663 2.418447 7 C 2.341390 2.870029 1.418105 3.698105 2.502785 8 O 2.408001 3.469028 2.588150 1.342258 4.730089 9 O 2.395713 2.984632 3.556592 1.211555 4.445631 10 C 2.888921 2.534350 2.444155 4.304036 1.525299 11 O 3.767348 2.416457 4.121010 4.902963 1.431313 12 O 3.555317 4.139127 2.287072 4.709037 3.698981 13 O 4.144314 3.756426 3.673055 5.625050 2.388687 14 H 1.104436 2.149204 2.075654 2.113325 2.818554 15 H 2.146451 1.102634 3.363153 2.738569 2.175496 16 H 2.887843 2.183834 3.378474 4.274407 1.099193 17 H 3.197127 1.914004 3.625280 3.773591 2.371601 18 H 2.575608 3.226353 2.063974 3.970289 2.770164 19 H 3.224954 4.168052 3.559768 1.860317 5.540861 20 H 3.287111 2.827682 2.684848 4.482266 2.149373 21 H 4.199422 2.785506 4.785839 5.261480 1.964934 22 H 3.771478 4.657043 2.461224 4.751005 4.417120 23 H 4.615118 4.442096 3.859723 6.053395 3.220513 6 7 8 9 10 6 O 0.000000 7 C 3.531276 0.000000 8 O 3.396054 4.005620 0.000000 9 O 3.355404 4.718026 2.255726 0.000000 10 C 3.039037 1.532571 4.793644 5.177541 0.000000 11 O 2.695466 3.736117 5.721768 5.341824 2.391389 12 O 4.520071 1.394657 4.669209 5.833516 2.351547 13 O 4.347396 2.420242 6.147393 6.449282 1.416432 14 H 3.327986 2.604154 3.125445 2.646346 3.282749 15 H 2.079787 3.806688 3.934734 2.749035 3.471142 16 H 3.358750 2.818411 5.267007 4.706603 2.139646 17 H 0.974961 3.951287 4.363058 4.220584 3.076924 18 H 4.211867 1.107994 4.469226 4.843909 2.167381 19 H 3.993881 4.975507 0.976449 2.283718 5.720916 20 H 2.785045 2.135093 4.756133 5.418099 1.099015 21 H 3.230394 4.438847 6.230831 5.502257 3.194415 22 H 5.089787 1.930760 4.568343 5.888592 3.207290 23 H 4.911420 2.531272 6.394800 6.987366 1.927076 11 12 13 14 15 11 O 0.000000 12 O 4.727548 0.000000 13 O 2.883040 2.814493 0.000000 14 H 4.157253 3.879365 4.290275 0.000000 15 H 2.792085 5.141226 4.529844 2.386137 0.000000 16 H 2.089345 4.069361 2.531444 2.729281 2.431953 17 H 2.104226 4.886083 4.204655 4.025268 2.439938 18 H 4.117278 2.071344 2.644842 2.342194 3.936033 19 H 6.456878 5.634597 7.088368 3.849302 4.458960 20 H 2.557950 2.548526 2.092769 3.957260 3.857727 21 H 0.969550 5.530961 3.536083 4.423646 2.780334 22 H 5.559563 0.970706 3.683056 3.988744 5.606155 23 H 3.736189 2.404348 0.971317 4.806496 5.311637 16 17 18 19 20 16 H 0.000000 17 H 3.365927 0.000000 18 H 2.636905 4.638863 0.000000 19 H 6.062317 4.948677 5.397953 0.000000 20 H 3.042803 2.721803 3.056103 5.653085 0.000000 21 H 2.206010 2.647581 4.640196 6.900892 3.503126 22 H 4.692119 5.583878 2.314369 5.496142 3.448376 23 H 3.426098 4.826305 2.850010 7.360395 2.326868 21 22 23 21 H 0.000000 22 H 6.322327 0.000000 23 H 4.458309 3.263589 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006903 0.167416 -0.564011 2 6 0 -0.367085 -1.178308 -0.179085 3 8 0 -0.365426 1.255418 0.071183 4 6 0 -2.495126 0.138205 -0.236580 5 6 0 1.156951 -1.152818 -0.425965 6 8 0 -0.623085 -1.418564 1.189502 7 6 0 1.001091 1.341822 -0.297855 8 8 0 -2.879100 1.063354 0.656908 9 8 0 -3.248493 -0.655942 -0.755845 10 6 0 1.791213 0.108142 0.152159 11 8 0 1.743520 -2.281494 0.230298 12 8 0 1.571022 2.441558 0.343102 13 8 0 3.129272 0.189278 -0.305328 14 1 0 -0.940148 0.268129 -1.661818 15 1 0 -0.827672 -1.957486 -0.808802 16 1 0 1.368731 -1.178670 -1.504254 17 1 0 0.052789 -2.065320 1.464182 18 1 0 1.071159 1.439289 -1.399327 19 1 0 -3.835875 0.919969 0.789100 20 1 0 1.733231 0.064922 1.248793 21 1 0 1.694397 -3.041967 -0.369114 22 1 0 1.093902 3.237288 0.057721 23 1 0 3.486958 1.018216 0.052972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221921 0.6225476 0.4601795 167 basis functions, 255 primitive gaussians, 167 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.1330886862 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -756.256109504 A.U. after 12 cycles Convg = 0.4686D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 167 NOA= 51 NOB= 51 NVA= 116 NVB= 116 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 = 135.7373 Anisotropy = 35.8146 XX= 140.0157 YX= 13.9146 ZX= 9.4822 XY= 11.5145 YY= 144.4379 ZY= 6.1165 XZ= 11.6774 YZ= 9.5314 ZZ= 122.7583 Eigenvalues: 117.5962 130.0020 159.6137 2 C Isotropic = 141.1165 Anisotropy = 21.0801 XX= 131.6524 YX= -1.8400 ZX= -1.4926 XY= 1.5864 YY= 139.4367 ZY= -9.9054 XZ= -7.3178 YZ= -1.5951 ZZ= 152.2603 Eigenvalues: 130.5329 137.6466 155.1699 3 O Isotropic = 285.5278 Anisotropy = 60.5056 XX= 308.6610 YX= 7.0112 ZX= -17.4695 XY= -5.3258 YY= 274.4723 ZY= 14.8287 XZ= -37.9722 YZ= 27.7795 ZZ= 273.4500 Eigenvalues: 245.2512 285.4672 325.8649 4 C Isotropic = 51.8902 Anisotropy = 86.4103 XX= 21.6348 YX= 22.0675 ZX= 42.3546 XY= 41.9657 YY= 74.9129 ZY= -41.6039 XZ= 60.6767 YZ= -38.9393 ZZ= 59.1228 Eigenvalues: -36.5848 82.7582 109.4970 5 C Isotropic = 137.9288 Anisotropy = 27.7529 XX= 139.7955 YX= -3.6455 ZX= 4.1220 XY= -2.3854 YY= 150.2106 ZY= -9.6865 XZ= 3.4782 YZ= -15.7924 ZZ= 123.7804 Eigenvalues: 118.3658 138.9899 156.4308 6 O Isotropic = 321.4401 Anisotropy = 44.2308 XX= 327.1005 YX= -16.4321 ZX= 18.2350 XY= -31.8425 YY= 321.6626 ZY= 9.6458 XZ= 4.6657 YZ= -10.4257 ZZ= 315.5573 Eigenvalues: 296.9446 316.4485 350.9273 7 C Isotropic = 114.7073 Anisotropy = 30.5827 XX= 132.6150 YX= 7.6179 ZX= -5.6492 XY= 1.9433 YY= 110.8685 ZY= 8.4315 XZ= -11.2860 YZ= 5.9379 ZZ= 100.6383 Eigenvalues: 94.4589 114.5672 135.0957 8 O Isotropic = 150.0479 Anisotropy = 156.1897 XX= 34.2775 YX= -39.4806 ZX= 8.3792 XY= -131.1773 YY= 191.6972 ZY= 25.7067 XZ= -78.4919 YZ= 0.6411 ZZ= 224.1691 Eigenvalues: -6.2626 202.2320 254.1744 9 O Isotropic = -45.6027 Anisotropy = 535.8421 XX= -182.9639 YX= -95.3477 ZX= 32.7707 XY= -57.2776 YY= -19.0419 ZY= -274.3824 XZ= 61.1959 YZ= -266.6752 ZZ= 65.1978 Eigenvalues: -262.0735 -186.3599 311.6254 10 C Isotropic = 140.9839 Anisotropy = 26.1709 XX= 155.3062 YX= -1.9882 ZX= -7.1634 XY= -6.4270 YY= 137.9108 ZY= -4.0389 XZ= -10.2408 YZ= -3.1093 ZZ= 129.7348 Eigenvalues: 125.2992 139.2214 158.4312 11 O Isotropic = 315.2185 Anisotropy = 79.9174 XX= 279.7259 YX= 19.5505 ZX= -4.0298 XY= -6.1466 YY= 357.7040 ZY= 14.9028 XZ= 10.5462 YZ= 34.3553 ZZ= 308.2255 Eigenvalues: 279.0919 298.0668 368.4968 12 O Isotropic = 282.0056 Anisotropy = 44.3095 XX= 287.0791 YX= -27.7901 ZX= -17.5191 XY= -3.2339 YY= 288.5510 ZY= 12.3883 XZ= 8.0582 YZ= 27.6389 ZZ= 270.3868 Eigenvalues: 256.7055 277.7661 311.5453 13 O Isotropic = 317.8467 Anisotropy = 50.8215 XX= 301.9079 YX= 10.6605 ZX= -0.6528 XY= 33.2612 YY= 340.0020 ZY= 4.5035 XZ= -19.0486 YZ= 21.8475 ZZ= 311.6303 Eigenvalues: 284.0616 317.7508 351.7277 14 H Isotropic = 28.4427 Anisotropy = 6.3746 XX= 27.9164 YX= 0.2419 ZX= 2.8108 XY= 0.6258 YY= 26.3082 ZY= -0.1615 XZ= 2.6706 YZ= -0.9794 ZZ= 31.1033 Eigenvalues: 25.6575 26.9781 32.6924 15 H Isotropic = 28.4254 Anisotropy = 8.5122 XX= 27.5246 YX= 2.0120 ZX= 1.6150 XY= 1.4484 YY= 28.5889 ZY= 3.7786 XZ= 3.2406 YZ= 3.9841 ZZ= 29.1625 Eigenvalues: 24.8871 26.2889 34.1002 16 H Isotropic = 28.6785 Anisotropy = 4.2668 XX= 26.3203 YX= -1.4559 ZX= 0.1290 XY= -1.3500 YY= 28.4004 ZY= 0.1210 XZ= -1.6884 YZ= 0.4599 ZZ= 31.3149 Eigenvalues: 25.5573 28.9552 31.5231 17 H Isotropic = 30.0440 Anisotropy = 18.8290 XX= 31.9368 YX= -8.9827 ZX= -0.6045 XY= -8.5441 YY= 30.5053 ZY= -9.4370 XZ= 1.0608 YZ= -7.2556 ZZ= 27.6900 Eigenvalues: 18.0230 29.5123 42.5966 18 H Isotropic = 27.9370 Anisotropy = 3.9385 XX= 26.5277 YX= 1.2768 ZX= -0.5524 XY= 1.5653 YY= 27.2781 ZY= -0.7394 XZ= -0.4917 YZ= -1.2290 ZZ= 30.0051 Eigenvalues: 25.4248 27.8234 30.5627 19 H Isotropic = 26.2854 Anisotropy = 13.6643 XX= 32.0744 YX= -2.9766 ZX= -4.0111 XY= -5.2246 YY= 22.2726 ZY= -0.7660 XZ= -6.1068 YZ= -1.6078 ZZ= 24.5090 Eigenvalues: 18.9085 24.5527 35.3949 20 H Isotropic = 28.0619 Anisotropy = 2.7898 XX= 28.2927 YX= 1.8296 ZX= -0.9233 XY= 1.6382 YY= 26.1407 ZY= -0.0097 XZ= 0.1469 YZ= 0.0637 ZZ= 29.7522 Eigenvalues: 25.1662 29.0977 29.9217 21 H Isotropic = 32.0217 Anisotropy = 21.6420 XX= 24.4383 YX= -2.5428 ZX= 0.9298 XY= -3.2648 YY= 42.3554 ZY= 7.9103 XZ= -0.4702 YZ= 8.1181 ZZ= 29.2713 Eigenvalues: 23.2212 26.3941 46.4496 22 H Isotropic = 30.6506 Anisotropy = 18.6823 XX= 26.8532 YX= -3.9758 ZX= 3.1667 XY= -3.6959 YY= 41.8442 ZY= -1.7837 XZ= 1.2538 YZ= -2.4492 ZZ= 23.2545 Eigenvalues: 22.1995 26.6469 43.1055 23 H Isotropic = 31.3422 Anisotropy = 19.6326 XX= 34.5703 YX= 6.9635 ZX= 1.8013 XY= 7.1582 YY= 36.5896 ZY= 6.4456 XZ= 2.5153 YZ= 5.7912 ZZ= 22.8668 Eigenvalues: 20.5128 29.0833 44.4306 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16481 -19.13884 -19.13383 -19.13267 -19.10883 Alpha occ. eigenvalues -- -19.10687 -19.10382 -10.31355 -10.28482 -10.25438 Alpha occ. eigenvalues -- -10.24385 -10.23844 -10.22856 -1.15170 -1.12231 Alpha occ. eigenvalues -- -1.08112 -1.06214 -1.05815 -1.04323 -1.03928 Alpha occ. eigenvalues -- -0.81738 -0.80277 -0.70243 -0.68067 -0.62548 Alpha occ. eigenvalues -- -0.60346 -0.56942 -0.56109 -0.54424 -0.53885 Alpha occ. eigenvalues -- -0.51931 -0.49419 -0.47591 -0.47430 -0.46593 Alpha occ. eigenvalues -- -0.44838 -0.42511 -0.41777 -0.39575 -0.38002 Alpha occ. eigenvalues -- -0.36750 -0.35241 -0.34094 -0.33133 -0.31970 Alpha occ. eigenvalues -- -0.31148 -0.30373 -0.28710 -0.27858 -0.26327 Alpha occ. eigenvalues -- -0.25611 Alpha virt. eigenvalues -- 0.02178 0.08745 0.09534 0.10542 0.12305 Alpha virt. eigenvalues -- 0.15108 0.15288 0.16890 0.17331 0.18219 Alpha virt. eigenvalues -- 0.19546 0.20426 0.21706 0.22850 0.23249 Alpha virt. eigenvalues -- 0.25859 0.26447 0.28151 0.29033 0.33234 Alpha virt. eigenvalues -- 0.33628 0.35841 0.39065 0.47478 0.68319 Alpha virt. eigenvalues -- 0.70613 0.73160 0.73572 0.75077 0.75404 Alpha virt. eigenvalues -- 0.77390 0.78725 0.80672 0.81425 0.82256 Alpha virt. eigenvalues -- 0.83887 0.89048 0.89890 0.91529 0.94821 Alpha virt. eigenvalues -- 0.97092 0.97937 1.00346 1.01840 1.02629 Alpha virt. eigenvalues -- 1.03772 1.05635 1.06637 1.09864 1.12835 Alpha virt. eigenvalues -- 1.25502 1.28679 1.32998 1.44891 1.48886 Alpha virt. eigenvalues -- 1.50022 1.52090 1.56716 1.57154 1.59336 Alpha virt. eigenvalues -- 1.60364 1.61875 1.64004 1.64245 1.64523 Alpha virt. eigenvalues -- 1.67203 1.68186 1.69221 1.71524 1.72531 Alpha virt. eigenvalues -- 1.75776 1.78361 1.84131 1.85512 1.89529 Alpha virt. eigenvalues -- 1.94656 2.02452 2.05661 2.06818 2.08682 Alpha virt. eigenvalues -- 2.09422 2.10947 2.12712 2.14339 2.14756 Alpha virt. eigenvalues -- 2.19210 2.22633 2.23891 2.25456 2.29298 Alpha virt. eigenvalues -- 2.33998 2.36058 2.39274 2.43986 2.50015 Alpha virt. eigenvalues -- 2.52466 2.55383 2.58255 2.60180 2.62511 Alpha virt. eigenvalues -- 2.64618 2.67444 2.70621 2.77782 2.79111 Alpha virt. eigenvalues -- 2.81140 2.82799 2.83838 2.87910 3.15356 Alpha virt. eigenvalues -- 3.22057 3.26554 3.31674 3.34831 3.49871 Alpha virt. eigenvalues -- 3.69893 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.002278 2 C 0.091867 3 O -0.523903 4 C 0.685915 5 C 0.014498 6 O -0.478946 7 C 0.351775 8 O -0.448188 9 O -0.503935 10 C 0.067537 11 O -0.459469 12 O -0.497091 13 O -0.477955 14 H 0.182703 15 H 0.157648 16 H 0.164024 17 H 0.262563 18 H 0.126665 19 H 0.285012 20 H 0.191407 21 H 0.266063 22 H 0.274821 23 H 0.264710 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184981 2 C 0.249515 3 O -0.523903 4 C 0.685915 5 C 0.178523 6 O -0.216383 7 C 0.478441 8 O -0.163176 9 O -0.503935 10 C 0.258943 11 O -0.193406 12 O -0.222270 13 O -0.213245 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2382.7085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4622 Y= 0.5695 Z= -2.0760 Tot= 2.2017 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H10O7\MILO\26-Sep-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_galacturonic_acid_36 27\\0,1\C,0,-0.7229292455,-0.8932862937,0.1985001232\C,0,0.8149224905, -0.9086835682,0.2557902279\O,0,-1.233135231,0.4230294998,0.1228905774\ C,0,-1.2869520055,-1.6339818131,1.4051991032\C,0,1.4165347929,-0.09796 86567,-0.9125797914\O,0,1.2210639502,-0.3435543151,1.4854117515\C,0,-0 .7824094504,1.089946606,-1.044623908\O,0,-2.05482949,-0.8769783909,2.2 045526831\O,0,-1.0544810108,-2.806715558,1.6014628338\C,0,0.7404173879 ,1.2624234834,-1.0494573504\O,0,2.8047638015,0.1251174347,-0.644794823 2\O,0,-1.3333764989,2.3708760885,-1.0714898962\O,0,1.1628096167,1.8547 065373,-2.2648027856\H,0,-1.0309412566,-1.4774946917,-0.6867168696\H,0 ,1.1398621218,-1.9595255085,0.1786770463\H,0,1.2872098064,-0.640981046 4,-1.8594898779\H,0,2.1450063646,-0.0662048101,1.3441458387\H,0,-1.086 9699019,0.5039818007,-1.9343089868\H,0,-2.3274948851,-1.4615439086,2.9 376208415\H,0,1.0023258911,1.879182662,-0.1783392912\H,0,3.304036011,- 0.6415543456,-0.9656833667\H,0,-2.2999849402,2.2828944375,-1.085562788 3\H,0,0.6869258681,2.6986964943,-2.333155699\\Version=IA64L-G03RevC.02 \State=1-A\HF=-756.2561095\RMSD=4.686e-09\Dipole=-0.2992149,-0.2801481 ,-0.7631156\PG=C01 [X(C6H10O7)]\\@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 1 minutes 21.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 16:18:05 2006.