Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3134.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3135. 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 27-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) --------------------------------- -------------------- L_gulonolactone_4282 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3271 0.3525 -0.5757 C 0.189 1.5465 0.4094 O -0.8948 0.2212 -1.0867 C 0.9318 -0.9656 -0.0079 C -1.3186 1.8709 0.3636 O 0.6692 1.3212 1.7353 C -1.7536 0.9958 -0.6834 C 1.0068 -2.1359 -1.0184 O 0.2319 -1.4065 1.1547 O -2.025 1.5683 1.5653 O -2.8824 1.0093 -1.1518 O 1.7575 -3.2217 -0.4817 H 0.964 0.6549 -1.4144 H 0.7598 2.3991 0.0276 H 1.954 -0.7337 0.3049 H -1.4884 2.9194 0.1026 H 0.4743 2.1469 2.2262 H 1.494 -1.8185 -1.9425 H 0.0053 -2.4966 -1.2621 H 0.7969 -2.1108 1.5392 H -2.962 1.7905 1.3783 H 1.7632 -3.9071 -1.1825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 estimate D2E/DX2 ! ! R2 R(1,3) 1.3309 estimate D2E/DX2 ! ! R3 R(1,4) 1.5574 estimate D2E/DX2 ! ! R4 R(1,13) 1.0957 estimate D2E/DX2 ! ! R5 R(2,5) 1.5428 estimate D2E/DX2 ! ! R6 R(2,6) 1.4281 estimate D2E/DX2 ! ! R7 R(2,14) 1.0948 estimate D2E/DX2 ! ! R8 R(3,7) 1.2248 estimate D2E/DX2 ! ! R9 R(4,8) 1.548 estimate D2E/DX2 ! ! R10 R(4,9) 1.4268 estimate D2E/DX2 ! ! R11 R(4,15) 1.0939 estimate D2E/DX2 ! ! R12 R(5,7) 1.4322 estimate D2E/DX2 ! ! R13 R(5,10) 1.4264 estimate D2E/DX2 ! ! R14 R(5,16) 1.0938 estimate D2E/DX2 ! ! R15 R(6,17) 0.9802 estimate D2E/DX2 ! ! R16 R(7,11) 1.2222 estimate D2E/DX2 ! ! R17 R(8,12) 1.425 estimate D2E/DX2 ! ! R18 R(8,18) 1.0918 estimate D2E/DX2 ! ! R19 R(8,19) 1.092 estimate D2E/DX2 ! ! R20 R(9,20) 0.9814 estimate D2E/DX2 ! ! R21 R(10,21) 0.981 estimate D2E/DX2 ! ! R22 R(12,22) 0.9803 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.744 estimate D2E/DX2 ! ! A2 A(2,1,4) 116.9786 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.9548 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.3905 estimate D2E/DX2 ! ! A5 A(3,1,13) 105.4857 estimate D2E/DX2 ! ! A6 A(4,1,13) 106.6763 estimate D2E/DX2 ! ! A7 A(1,2,5) 103.2717 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.9408 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.3267 estimate D2E/DX2 ! ! A10 A(5,2,6) 112.9126 estimate D2E/DX2 ! ! A11 A(5,2,14) 109.5962 estimate D2E/DX2 ! ! A12 A(6,2,14) 105.7444 estimate D2E/DX2 ! ! A13 A(1,3,7) 117.059 estimate D2E/DX2 ! ! A14 A(1,4,8) 114.8767 estimate D2E/DX2 ! ! A15 A(1,4,9) 111.6005 estimate D2E/DX2 ! ! A16 A(1,4,15) 106.7187 estimate D2E/DX2 ! ! A17 A(8,4,9) 108.7864 estimate D2E/DX2 ! ! A18 A(8,4,15) 107.5578 estimate D2E/DX2 ! ! A19 A(9,4,15) 106.9117 estimate D2E/DX2 ! ! A20 A(2,5,7) 100.9542 estimate D2E/DX2 ! ! A21 A(2,5,10) 114.4763 estimate D2E/DX2 ! ! A22 A(2,5,16) 111.1221 estimate D2E/DX2 ! ! A23 A(7,5,10) 109.6235 estimate D2E/DX2 ! ! A24 A(7,5,16) 111.3542 estimate D2E/DX2 ! ! A25 A(10,5,16) 109.1181 estimate D2E/DX2 ! ! A26 A(2,6,17) 105.3809 estimate D2E/DX2 ! ! A27 A(3,7,5) 114.4667 estimate D2E/DX2 ! ! A28 A(3,7,11) 121.8957 estimate D2E/DX2 ! ! A29 A(5,7,11) 123.6372 estimate D2E/DX2 ! ! A30 A(4,8,12) 110.8377 estimate D2E/DX2 ! ! A31 A(4,8,18) 110.7531 estimate D2E/DX2 ! ! A32 A(4,8,19) 110.5458 estimate D2E/DX2 ! ! A33 A(12,8,18) 107.771 estimate D2E/DX2 ! ! A34 A(12,8,19) 108.3919 estimate D2E/DX2 ! ! A35 A(18,8,19) 108.4441 estimate D2E/DX2 ! ! A36 A(4,9,20) 104.9866 estimate D2E/DX2 ! ! A37 A(5,10,21) 105.3302 estimate D2E/DX2 ! ! A38 A(8,12,22) 105.4605 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 4.6356 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 128.6615 estimate D2E/DX2 ! ! D3 D(3,1,2,14) -111.9731 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -122.3453 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 1.6807 estimate D2E/DX2 ! ! D6 D(4,1,2,14) 121.0461 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 116.637 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -119.337 estimate D2E/DX2 ! ! D9 D(13,1,2,14) 0.0284 estimate D2E/DX2 ! ! D10 D(2,1,3,7) -0.5638 estimate D2E/DX2 ! ! D11 D(4,1,3,7) 128.0228 estimate D2E/DX2 ! ! D12 D(13,1,3,7) -115.068 estimate D2E/DX2 ! ! D13 D(2,1,4,8) 178.2024 estimate D2E/DX2 ! ! D14 D(2,1,4,9) 53.7737 estimate D2E/DX2 ! ! D15 D(2,1,4,15) -62.6885 estimate D2E/DX2 ! ! D16 D(3,1,4,8) 56.6326 estimate D2E/DX2 ! ! D17 D(3,1,4,9) -67.7962 estimate D2E/DX2 ! ! D18 D(3,1,4,15) 175.7417 estimate D2E/DX2 ! ! D19 D(13,1,4,8) -59.5902 estimate D2E/DX2 ! ! D20 D(13,1,4,9) 175.9811 estimate D2E/DX2 ! ! D21 D(13,1,4,15) 59.519 estimate D2E/DX2 ! ! D22 D(1,2,5,7) -6.4709 estimate D2E/DX2 ! ! D23 D(1,2,5,10) 111.1717 estimate D2E/DX2 ! ! D24 D(1,2,5,16) -124.6595 estimate D2E/DX2 ! ! D25 D(6,2,5,7) -132.4608 estimate D2E/DX2 ! ! D26 D(6,2,5,10) -14.8181 estimate D2E/DX2 ! ! D27 D(6,2,5,16) 109.3507 estimate D2E/DX2 ! ! D28 D(14,2,5,7) 109.9469 estimate D2E/DX2 ! ! D29 D(14,2,5,10) -132.4105 estimate D2E/DX2 ! ! D30 D(14,2,5,16) -8.2417 estimate D2E/DX2 ! ! D31 D(1,2,6,17) -177.6842 estimate D2E/DX2 ! ! D32 D(5,2,6,17) -58.8176 estimate D2E/DX2 ! ! D33 D(14,2,6,17) 61.0154 estimate D2E/DX2 ! ! D34 D(1,3,7,5) -4.3822 estimate D2E/DX2 ! ! D35 D(1,3,7,11) 175.3662 estimate D2E/DX2 ! ! D36 D(1,4,8,12) 170.8687 estimate D2E/DX2 ! ! D37 D(1,4,8,18) 51.3004 estimate D2E/DX2 ! ! D38 D(1,4,8,19) -68.9205 estimate D2E/DX2 ! ! D39 D(9,4,8,12) -63.2331 estimate D2E/DX2 ! ! D40 D(9,4,8,18) 177.1986 estimate D2E/DX2 ! ! D41 D(9,4,8,19) 56.9777 estimate D2E/DX2 ! ! D42 D(15,4,8,12) 52.2288 estimate D2E/DX2 ! ! D43 D(15,4,8,18) -67.3395 estimate D2E/DX2 ! ! D44 D(15,4,8,19) 172.4396 estimate D2E/DX2 ! ! D45 D(1,4,9,20) -168.0196 estimate D2E/DX2 ! ! D46 D(8,4,9,20) 64.2039 estimate D2E/DX2 ! ! D47 D(15,4,9,20) -51.6749 estimate D2E/DX2 ! ! D48 D(2,5,7,3) 6.9382 estimate D2E/DX2 ! ! D49 D(2,5,7,11) -172.8052 estimate D2E/DX2 ! ! D50 D(10,5,7,3) -114.1956 estimate D2E/DX2 ! ! D51 D(10,5,7,11) 66.061 estimate D2E/DX2 ! ! D52 D(16,5,7,3) 124.9578 estimate D2E/DX2 ! ! D53 D(16,5,7,11) -54.7856 estimate D2E/DX2 ! ! D54 D(2,5,10,21) -177.8616 estimate D2E/DX2 ! ! D55 D(7,5,10,21) -65.2818 estimate D2E/DX2 ! ! D56 D(16,5,10,21) 56.9092 estimate D2E/DX2 ! ! D57 D(4,8,12,22) -179.3844 estimate D2E/DX2 ! ! D58 D(18,8,12,22) -58.0435 estimate D2E/DX2 ! ! D59 D(19,8,12,22) 59.1299 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 129 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554069 0.000000 3 O 1.330940 2.273622 0.000000 4 C 1.557385 2.652647 2.430796 0.000000 5 C 2.428199 1.542787 2.237071 3.639786 0.000000 6 O 2.529058 1.428063 3.408780 2.887414 2.476909 7 C 2.180538 2.295904 1.224824 3.393341 1.432213 8 C 2.617271 4.033296 3.029302 1.548011 4.834445 9 O 2.469297 3.045902 2.990440 1.426847 3.710962 10 O 3.405059 2.497674 3.182002 4.199794 1.426412 11 O 3.326284 3.487037 2.139134 4.444869 2.341850 12 O 3.850946 5.098037 4.387970 2.448725 6.009284 13 H 1.095676 2.172975 1.936652 2.145996 3.138503 14 H 2.177102 1.094765 2.953407 3.369280 2.170631 15 H 2.145248 2.885387 3.311200 1.093853 4.182977 16 H 3.216381 2.189213 3.007836 4.578515 1.093757 17 H 3.330493 1.934590 4.069160 3.858519 2.599989 18 H 2.818340 4.307863 3.255631 2.187735 5.180781 19 H 2.948232 4.378849 2.868341 2.185264 4.844654 20 H 3.280451 3.875801 3.898131 1.929559 4.659540 21 H 4.087070 3.305617 3.579419 4.967828 1.933092 22 H 4.535943 5.895253 4.910906 3.274650 6.728536 6 7 8 9 10 6 O 0.000000 7 C 3.438889 0.000000 8 C 4.432649 4.188028 0.000000 9 O 2.822884 3.618269 2.419681 0.000000 10 O 2.710843 2.336250 5.439523 3.756544 0.000000 11 O 4.587645 1.222199 5.003594 4.566716 2.903489 12 O 5.170825 5.491431 1.424977 2.881009 6.437516 13 H 3.232874 2.834770 2.819080 3.374258 4.318221 14 H 2.021464 2.965123 4.660617 4.003951 3.287835 15 H 2.814137 4.208825 2.148133 2.034809 4.766577 16 H 3.142482 2.094842 5.747932 4.772814 2.062257 17 H 0.980178 3.841138 5.399385 3.719344 2.649164 18 H 4.905530 4.478004 1.091818 3.369761 6.013189 19 H 4.899058 3.952908 1.092015 2.660937 5.351609 20 H 3.439969 4.593034 2.566321 0.981378 4.636764 21 H 3.678764 2.518409 6.075538 4.524578 0.980974 22 H 6.086503 6.054371 1.932930 3.749718 7.202838 11 12 13 14 15 11 O 0.000000 12 O 6.314987 0.000000 13 H 3.871608 4.065415 0.000000 14 H 4.072855 5.731334 2.272289 0.000000 15 H 5.343294 2.616772 2.421632 3.364141 0.000000 16 H 2.676796 6.970680 3.666540 2.308840 5.023563 17 H 4.896167 6.148267 3.964825 2.231358 3.765470 18 H 5.270155 2.042630 2.584085 4.712589 2.537557 19 H 4.543381 2.050609 3.297613 5.118640 3.059532 20 H 5.523926 2.498177 4.049787 4.756628 2.181463 21 H 2.649154 7.131299 4.949973 4.005818 5.629461 22 H 6.764136 0.980268 4.637277 6.499178 3.509876 16 17 18 19 20 16 H 0.000000 17 H 2.993096 0.000000 18 H 5.960272 5.843137 0.000000 19 H 5.781574 5.826688 1.771720 0.000000 20 H 5.708706 4.324818 3.562811 2.936453 0.000000 21 H 2.252404 3.557262 6.626351 5.844297 5.419904 22 H 7.669777 7.066216 2.238821 2.255229 3.401188 21 22 21 H 0.000000 22 H 7.832487 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204573 -0.106034 -0.883654 2 6 0 -0.968112 0.913662 -0.896331 3 8 0 -0.339815 -1.207664 -0.372330 4 6 0 1.523369 0.342512 -0.187214 5 6 0 -2.111174 0.147558 -0.198704 6 8 0 -0.700367 2.181119 -0.295309 7 6 0 -1.521415 -1.149665 -0.055073 8 6 0 2.643648 -0.725568 -0.164488 9 8 0 1.287098 0.789061 1.147201 10 8 0 -2.466615 0.657025 1.085335 11 8 0 -2.131655 -2.130318 0.344548 12 8 0 3.869445 -0.164699 0.297472 13 1 0 0.465595 -0.361104 -1.916762 14 1 0 -1.249362 1.129528 -1.932097 15 1 0 1.898963 1.202765 -0.748826 16 1 0 -3.003984 0.111534 -0.829495 17 1 0 -1.542180 2.679758 -0.354123 18 1 0 2.816702 -1.126068 -1.165348 19 1 0 2.372184 -1.551703 0.496046 20 1 0 2.123082 1.224119 1.420988 21 1 0 -3.170022 0.058623 1.416157 22 1 0 4.518952 -0.898431 0.270913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5756555 0.6333106 0.5289034 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.7893763478 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.896243459 A.U. after 14 cycles Convg = 0.7021D-08 -V/T = 2.0076 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21679 -19.16120 -19.15649 -19.15421 -19.13955 Alpha occ. eigenvalues -- -19.11422 -10.30189 -10.27198 -10.26051 -10.25152 Alpha occ. eigenvalues -- -10.24794 -10.23868 -1.19230 -1.04120 -1.03288 Alpha occ. eigenvalues -- -1.02426 -1.00777 -1.00617 -0.80855 -0.78711 Alpha occ. eigenvalues -- -0.72069 -0.65134 -0.62833 -0.57942 -0.56849 Alpha occ. eigenvalues -- -0.53471 -0.53072 -0.51197 -0.49230 -0.48582 Alpha occ. eigenvalues -- -0.46945 -0.45258 -0.43889 -0.42414 -0.40932 Alpha occ. eigenvalues -- -0.39480 -0.38412 -0.37008 -0.35398 -0.34371 Alpha occ. eigenvalues -- -0.32253 -0.29626 -0.28931 -0.28437 -0.27763 Alpha occ. eigenvalues -- -0.26129 -0.24830 Alpha virt. eigenvalues -- -0.00183 0.04459 0.06110 0.07980 0.09733 Alpha virt. eigenvalues -- 0.10282 0.12019 0.12886 0.15259 0.15859 Alpha virt. eigenvalues -- 0.16545 0.17104 0.18850 0.19594 0.20731 Alpha virt. eigenvalues -- 0.21836 0.23981 0.26359 0.28387 0.30300 Alpha virt. eigenvalues -- 0.35318 0.37201 0.43808 0.50727 0.52405 Alpha virt. eigenvalues -- 0.53859 0.54906 0.56968 0.57301 0.57969 Alpha virt. eigenvalues -- 0.62386 0.62831 0.64199 0.65179 0.65524 Alpha virt. eigenvalues -- 0.66817 0.68807 0.69889 0.72758 0.73646 Alpha virt. eigenvalues -- 0.74923 0.78844 0.79759 0.81507 0.82485 Alpha virt. eigenvalues -- 0.84129 0.85418 0.85988 0.87192 0.88888 Alpha virt. eigenvalues -- 0.89012 0.91173 0.92778 0.94549 0.94925 Alpha virt. eigenvalues -- 0.96790 0.97631 0.99996 1.02256 1.04188 Alpha virt. eigenvalues -- 1.04521 1.06534 1.07751 1.10037 1.10588 Alpha virt. eigenvalues -- 1.10954 1.16697 1.20207 1.22049 1.27485 Alpha virt. eigenvalues -- 1.29839 1.32259 1.32578 1.37429 1.39498 Alpha virt. eigenvalues -- 1.41765 1.44731 1.47936 1.52654 1.55794 Alpha virt. eigenvalues -- 1.59875 1.61912 1.62619 1.64703 1.68952 Alpha virt. eigenvalues -- 1.70007 1.71505 1.72846 1.73603 1.74711 Alpha virt. eigenvalues -- 1.75700 1.77308 1.78710 1.80818 1.82431 Alpha virt. eigenvalues -- 1.85050 1.87116 1.89020 1.91403 1.92512 Alpha virt. eigenvalues -- 1.95218 1.98176 2.00891 2.04148 2.06695 Alpha virt. eigenvalues -- 2.07131 2.10439 2.12127 2.16163 2.16937 Alpha virt. eigenvalues -- 2.19506 2.21848 2.25997 2.27977 2.30487 Alpha virt. eigenvalues -- 2.34789 2.37372 2.38910 2.39946 2.42089 Alpha virt. eigenvalues -- 2.42660 2.47912 2.48906 2.52166 2.53922 Alpha virt. eigenvalues -- 2.58372 2.60403 2.64714 2.69156 2.73433 Alpha virt. eigenvalues -- 2.75052 2.78740 2.80465 2.83699 2.85696 Alpha virt. eigenvalues -- 2.92453 2.95267 2.99858 3.01460 3.14173 Alpha virt. eigenvalues -- 3.35667 3.68541 3.72619 3.81738 3.97901 Alpha virt. eigenvalues -- 4.12621 4.23195 4.25235 4.37686 4.41766 Alpha virt. eigenvalues -- 4.54117 4.62535 4.84437 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.073835 2 C 0.084409 3 O -0.320587 4 C 0.118040 5 C 0.007098 6 O -0.602244 7 C 0.574996 8 C -0.041455 9 O -0.615934 10 O -0.604883 11 O -0.507693 12 O -0.634847 13 H 0.148621 14 H 0.134813 15 H 0.142526 16 H 0.154528 17 H 0.401791 18 H 0.114743 19 H 0.151659 20 H 0.409334 21 H 0.409331 22 H 0.401917 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.222456 2 C 0.219222 3 O -0.320587 4 C 0.260567 5 C 0.161625 6 O -0.200453 7 C 0.574996 8 C 0.224948 9 O -0.206599 10 O -0.195551 11 O -0.507693 12 O -0.232930 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2168.5147 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0901 Y= 1.1449 Z= -3.3808 Tot= 3.7321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.132002957 RMS 0.017398894 Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00487 0.01321 0.01337 Eigenvalues --- 0.01342 0.01361 0.01897 0.02212 0.03782 Eigenvalues --- 0.03895 0.04040 0.04331 0.04666 0.04928 Eigenvalues --- 0.05231 0.05371 0.05598 0.06045 0.06358 Eigenvalues --- 0.07580 0.07682 0.08358 0.11540 0.11574 Eigenvalues --- 0.13842 0.14116 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16800 0.17573 0.20240 0.20253 Eigenvalues --- 0.22035 0.22901 0.25000 0.26667 0.27033 Eigenvalues --- 0.27639 0.27821 0.34165 0.34268 0.34371 Eigenvalues --- 0.34382 0.34581 0.34603 0.38425 0.41269 Eigenvalues --- 0.41446 0.41509 0.41720 0.51118 0.51196 Eigenvalues --- 0.51333 0.51350 0.55791 0.86958 0.94416 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.839D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.441D-01. Angle between NR and scaled steps= 67.08 degrees. Angle between quadratic step and forces= 26.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05417768 RMS(Int)= 0.00111675 Iteration 2 RMS(Cart)= 0.00173273 RMS(Int)= 0.00039442 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00039442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.01574 0.00000 0.02034 0.01946 2.95622 R2 2.51511 0.08418 0.00000 0.12221 0.12241 2.63752 R3 2.94303 -0.01801 0.00000 -0.04346 -0.04346 2.89957 R4 2.07053 0.00288 0.00000 0.00593 0.00593 2.07645 R5 2.91544 0.01843 0.00000 0.02115 0.02049 2.93593 R6 2.69865 -0.00559 0.00000 -0.01005 -0.01005 2.68860 R7 2.06881 0.00314 0.00000 0.00644 0.00644 2.07525 R8 2.31458 0.13200 0.00000 0.13245 0.13341 2.44799 R9 2.92532 -0.01524 0.00000 -0.03608 -0.03608 2.88923 R10 2.69635 -0.00308 0.00000 -0.00552 -0.00552 2.69083 R11 2.06708 0.00485 0.00000 0.00995 0.00995 2.07704 R12 2.70649 0.06087 0.00000 0.11682 0.11741 2.82390 R13 2.69553 -0.00431 0.00000 -0.00770 -0.00770 2.68783 R14 2.06690 0.00308 0.00000 0.00631 0.00631 2.07322 R15 1.85227 -0.00990 0.00000 -0.01505 -0.01505 1.83722 R16 2.30962 0.00386 0.00000 0.00355 0.00355 2.31317 R17 2.69282 0.00443 0.00000 0.00789 0.00789 2.70071 R18 2.06324 0.00741 0.00000 0.01512 0.01512 2.07836 R19 2.06361 0.00446 0.00000 0.00910 0.00910 2.07271 R20 1.85454 -0.01047 0.00000 -0.01599 -0.01599 1.83855 R21 1.85377 -0.00821 0.00000 -0.01252 -0.01252 1.84125 R22 1.85244 -0.01159 0.00000 -0.01763 -0.01763 1.83481 A1 1.81068 0.01261 0.00000 0.03002 0.02932 1.84000 A2 2.04166 -0.00347 0.00000 -0.00543 -0.00491 2.03675 A3 1.90162 -0.00238 0.00000 -0.00735 -0.00756 1.89406 A4 1.99649 -0.00988 0.00000 -0.02841 -0.02818 1.96831 A5 1.84107 0.00177 0.00000 0.01498 0.01510 1.85617 A6 1.86185 0.00183 0.00000 -0.00141 -0.00156 1.86029 A7 1.80243 0.02018 0.00000 0.00716 0.00575 1.80818 A8 2.02355 -0.01498 0.00000 -0.03231 -0.03176 1.99179 A9 1.90811 -0.00613 0.00000 -0.01039 -0.00998 1.89813 A10 1.97070 -0.00252 0.00000 0.01743 0.01810 1.98880 A11 1.91281 -0.00621 0.00000 -0.00634 -0.00623 1.90658 A12 1.84559 0.00892 0.00000 0.02321 0.02265 1.86824 A13 2.04307 -0.02647 0.00000 -0.02818 -0.02703 2.01604 A14 2.00498 -0.00687 0.00000 -0.02491 -0.02500 1.97997 A15 1.94780 -0.00395 0.00000 -0.01598 -0.01596 1.93183 A16 1.86259 0.00152 0.00000 0.00252 0.00259 1.86518 A17 1.89868 0.00529 0.00000 0.01358 0.01313 1.91181 A18 1.87724 0.00056 0.00000 0.00298 0.00275 1.87998 A19 1.86596 0.00429 0.00000 0.02604 0.02596 1.89192 A20 1.76198 0.02326 0.00000 0.04453 0.04432 1.80630 A21 1.99799 -0.01536 0.00000 -0.04206 -0.04197 1.95602 A22 1.93945 -0.00289 0.00000 -0.00083 -0.00089 1.93856 A23 1.91329 -0.00528 0.00000 -0.00256 -0.00184 1.91145 A24 1.94350 -0.00706 0.00000 -0.01380 -0.01391 1.92959 A25 1.90447 0.00746 0.00000 0.01510 0.01480 1.91927 A26 1.83924 0.00294 0.00000 0.00967 0.00967 1.84891 A27 1.99782 -0.02921 0.00000 -0.05232 -0.05121 1.94661 A28 2.12748 0.01909 0.00000 0.03756 0.03696 2.16444 A29 2.15788 0.01012 0.00000 0.01482 0.01422 2.17210 A30 1.93448 -0.02418 0.00000 -0.06682 -0.06685 1.86763 A31 1.93301 0.00221 0.00000 0.00195 0.00241 1.93542 A32 1.92939 -0.00120 0.00000 -0.01184 -0.01161 1.91778 A33 1.88096 0.01244 0.00000 0.04011 0.03963 1.92059 A34 1.89180 0.01269 0.00000 0.03851 0.03747 1.92926 A35 1.89271 -0.00096 0.00000 0.00143 0.00073 1.89344 A36 1.83236 0.00273 0.00000 0.00899 0.00899 1.84135 A37 1.83836 -0.00234 0.00000 -0.00769 -0.00769 1.83067 A38 1.84063 0.00547 0.00000 0.01799 0.01799 1.85862 D1 0.08091 -0.00249 0.00000 -0.00778 -0.00800 0.07291 D2 2.24557 0.00019 0.00000 -0.00011 -0.00029 2.24528 D3 -1.95430 -0.00297 0.00000 0.00041 0.00061 -1.95369 D4 -2.13533 0.00256 0.00000 0.00872 0.00853 -2.12679 D5 0.02933 0.00523 0.00000 0.01639 0.01624 0.04558 D6 2.11265 0.00208 0.00000 0.01690 0.01714 2.12979 D7 2.03570 0.00448 0.00000 0.02030 0.01998 2.05568 D8 -2.08282 0.00715 0.00000 0.02797 0.02769 -2.05514 D9 0.00050 0.00400 0.00000 0.02849 0.02859 0.02908 D10 -0.00984 0.00239 0.00000 0.00559 0.00554 -0.00430 D11 2.23442 0.00103 0.00000 0.00270 0.00249 2.23691 D12 -2.00832 -0.00092 0.00000 -0.00466 -0.00504 -2.01336 D13 3.11022 0.00492 0.00000 0.01598 0.01598 3.12620 D14 0.93853 0.00649 0.00000 0.03071 0.03044 0.96896 D15 -1.09412 0.00254 0.00000 0.00648 0.00636 -1.08776 D16 0.98842 -0.00121 0.00000 0.00329 0.00363 0.99205 D17 -1.18327 0.00036 0.00000 0.01801 0.01809 -1.16518 D18 3.06727 -0.00358 0.00000 -0.00621 -0.00599 3.06128 D19 -1.04004 0.00091 0.00000 0.00159 0.00163 -1.03841 D20 3.07145 0.00249 0.00000 0.01631 0.01609 3.08754 D21 1.03880 -0.00146 0.00000 -0.00791 -0.00798 1.03082 D22 -0.11294 0.00027 0.00000 0.00591 0.00620 -0.10674 D23 1.94031 0.00127 0.00000 0.01104 0.01083 1.95114 D24 -2.17572 -0.00296 0.00000 -0.00196 -0.00184 -2.17756 D25 -2.31188 0.00635 0.00000 0.03056 0.03083 -2.28105 D26 -0.25862 0.00735 0.00000 0.03570 0.03546 -0.22316 D27 1.90853 0.00312 0.00000 0.02270 0.02279 1.93132 D28 1.91893 0.00087 0.00000 -0.00514 -0.00506 1.91388 D29 -2.31100 0.00188 0.00000 -0.00000 -0.00042 -2.31142 D30 -0.14384 -0.00235 0.00000 -0.01300 -0.01310 -0.15694 D31 -3.10117 -0.00690 0.00000 0.00279 0.00330 -3.09788 D32 -1.02656 0.00694 0.00000 0.00189 0.00108 -1.02549 D33 1.06492 0.00369 0.00000 0.01908 0.01938 1.08430 D34 -0.07648 0.00180 0.00000 0.00448 0.00429 -0.07219 D35 3.06072 0.00417 0.00000 0.01742 0.01746 3.07817 D36 2.98222 0.00229 0.00000 0.01155 0.01145 2.99367 D37 0.89536 0.00102 0.00000 0.00357 0.00351 0.89888 D38 -1.20289 0.00157 0.00000 0.00828 0.00862 -1.19427 D39 -1.10363 -0.00385 0.00000 -0.01752 -0.01775 -1.12138 D40 3.09270 -0.00512 0.00000 -0.02549 -0.02568 3.06701 D41 0.99445 -0.00457 0.00000 -0.02078 -0.02058 0.97387 D42 0.91156 0.00419 0.00000 0.02158 0.02143 0.93299 D43 -1.17530 0.00292 0.00000 0.01360 0.01349 -1.16180 D44 3.00964 0.00347 0.00000 0.01831 0.01860 3.02824 D45 -2.93249 -0.00452 0.00000 -0.02193 -0.02195 -2.95445 D46 1.12057 0.00331 0.00000 0.01195 0.01218 1.13275 D47 -0.90190 -0.00226 0.00000 -0.01204 -0.01225 -0.91414 D48 0.12109 -0.00293 0.00000 -0.00771 -0.00748 0.11361 D49 -3.01602 -0.00538 0.00000 -0.02097 -0.02078 -3.03680 D50 -1.99309 0.00466 0.00000 0.01802 0.01801 -1.97508 D51 1.15298 0.00221 0.00000 0.00477 0.00471 1.15769 D52 2.18092 0.00341 0.00000 0.00974 0.00970 2.19062 D53 -0.95619 0.00096 0.00000 -0.00351 -0.00360 -0.95979 D54 -3.10427 -0.00698 0.00000 -0.00603 -0.00602 -3.11029 D55 -1.13938 0.00964 0.00000 0.02335 0.02330 -1.11608 D56 0.99325 0.00233 0.00000 0.01432 0.01436 1.00761 D57 -3.13085 -0.00214 0.00000 -0.01072 -0.01075 3.14158 D58 -1.01305 -0.00613 0.00000 -0.02318 -0.02429 -1.03734 D59 1.03201 0.00616 0.00000 0.02055 0.02169 1.05370 Item Value Threshold Converged? Maximum Force 0.132003 0.002500 NO RMS Force 0.017399 0.001667 NO Maximum Displacement 0.199254 0.010000 NO RMS Displacement 0.053970 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564366 0.000000 3 O 1.395716 2.357258 0.000000 4 C 1.534386 2.637879 2.441412 0.000000 5 C 2.450330 1.553630 2.309151 3.633741 0.000000 6 O 2.508101 1.422747 3.466085 2.836724 2.496509 7 C 2.276729 2.393800 1.295420 3.450060 1.494343 8 C 2.560981 3.992253 2.974462 1.528916 4.806816 9 O 2.434229 3.021335 2.953356 1.423926 3.672400 10 O 3.401350 2.469315 3.240101 4.163324 1.422337 11 O 3.439495 3.582374 2.224975 4.521797 2.408532 12 O 3.767682 5.012919 4.319178 2.378720 5.940847 13 H 1.098811 2.178693 2.004720 2.127048 3.166277 14 H 2.181271 1.098174 3.029013 3.356763 2.178104 15 H 2.130976 2.868415 3.345191 1.099120 4.177646 16 H 3.240180 2.200686 3.080844 4.574207 1.097098 17 H 3.317157 1.931041 4.137953 3.802449 2.626210 18 H 2.765050 4.262732 3.215069 2.178633 5.155780 19 H 2.879199 4.327305 2.757178 2.163598 4.799296 20 H 3.246385 3.848448 3.855167 1.927343 4.612249 21 H 4.089453 3.280480 3.630810 4.932040 1.919532 22 H 4.478375 5.832725 4.864458 3.218335 6.689748 6 7 8 9 10 6 O 0.000000 7 C 3.523591 0.000000 8 C 4.362222 4.202569 0.000000 9 O 2.789513 3.613182 2.412748 0.000000 10 O 2.681593 2.382509 5.400990 3.688076 0.000000 11 O 4.667519 1.224078 5.058307 4.567556 2.969173 12 O 5.033674 5.480382 1.429154 2.818994 6.338089 13 H 3.202473 2.941998 2.758737 3.348524 4.319641 14 H 2.036176 3.053954 4.611707 3.990880 3.264812 15 H 2.748937 4.282832 2.137364 2.055138 4.715853 16 H 3.171208 2.141973 5.718716 4.739321 2.071796 17 H 0.972213 3.929761 5.324475 3.666457 2.613553 18 H 4.829334 4.505905 1.099821 3.369540 5.980068 19 H 4.831505 3.918532 1.096831 2.638960 5.314235 20 H 3.393705 4.580406 2.574561 0.972919 4.544061 21 H 3.646444 2.534346 6.041992 4.440720 0.974348 22 H 5.960088 6.070788 1.942424 3.685242 7.132379 11 12 13 14 15 11 O 0.000000 12 O 6.342439 0.000000 13 H 4.011425 3.991139 0.000000 14 H 4.165728 5.649023 2.266705 0.000000 15 H 5.431655 2.542569 2.402535 3.353232 0.000000 16 H 2.738589 6.905674 3.697210 2.315606 5.019868 17 H 4.979601 5.999495 3.947327 2.259364 3.691812 18 H 5.348045 2.080727 2.512218 4.650084 2.526626 19 H 4.555673 2.084570 3.229566 5.056139 3.050805 20 H 5.511191 2.444184 4.028876 4.748134 2.212980 21 H 2.696517 7.038290 4.966273 3.987135 5.581082 22 H 6.829189 0.970938 4.590573 6.437640 3.438659 16 17 18 19 20 16 H 0.000000 17 H 3.040385 0.000000 18 H 5.930053 5.765532 0.000000 19 H 5.733013 5.754622 1.782589 0.000000 20 H 5.668552 4.253812 3.583267 2.926876 0.000000 21 H 2.259363 3.521718 6.605157 5.809538 5.308991 22 H 7.637143 6.929850 2.299874 2.311416 3.326513 21 22 21 H 0.000000 22 H 7.774478 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238066 -0.086979 -0.893413 2 6 0 -0.926823 0.957171 -0.898622 3 8 0 -0.316316 -1.259035 -0.376725 4 6 0 1.530254 0.325396 -0.176101 5 6 0 -2.100972 0.198019 -0.221256 6 8 0 -0.602028 2.193739 -0.274429 7 6 0 -1.567858 -1.187470 -0.050172 8 6 0 2.609985 -0.756868 -0.197807 9 8 0 1.260023 0.701548 1.170395 10 8 0 -2.425917 0.742733 1.051827 11 8 0 -2.224748 -2.136884 0.356613 12 8 0 3.803837 -0.166753 0.320810 13 1 0 0.513646 -0.307674 -1.933958 14 1 0 -1.194293 1.182582 -1.939600 15 1 0 1.924794 1.202165 -0.708715 16 1 0 -2.989942 0.192079 -0.864157 17 1 0 -1.411797 2.730690 -0.308411 18 1 0 2.782423 -1.118337 -1.222118 19 1 0 2.299410 -1.606089 0.423003 20 1 0 2.081539 1.108007 1.496698 21 1 0 -3.144245 0.177867 1.389887 22 1 0 4.483739 -0.859689 0.303676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5433002 0.6417562 0.5317929 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.3650975565 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.929552403 A.U. after 13 cycles Convg = 0.4323D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.042905397 RMS 0.006147358 Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00478 0.01320 0.01336 Eigenvalues --- 0.01343 0.01361 0.01857 0.02222 0.03912 Eigenvalues --- 0.04014 0.04151 0.04393 0.04760 0.05265 Eigenvalues --- 0.05339 0.05457 0.05753 0.06019 0.06388 Eigenvalues --- 0.07350 0.07688 0.08278 0.11141 0.11573 Eigenvalues --- 0.13547 0.14417 0.15922 0.16000 0.16000 Eigenvalues --- 0.16028 0.17012 0.17220 0.20094 0.20206 Eigenvalues --- 0.22097 0.23247 0.25094 0.26656 0.26992 Eigenvalues --- 0.27602 0.28174 0.34161 0.34271 0.34374 Eigenvalues --- 0.34379 0.34586 0.34637 0.38414 0.41225 Eigenvalues --- 0.41426 0.41507 0.41759 0.50348 0.51162 Eigenvalues --- 0.51230 0.51345 0.51507 0.77753 0.97498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.943 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.50928 -0.50928 Cosine: 0.943 > 0.500 Length: 1.060 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.224 Iteration 1 RMS(Cart)= 0.08622293 RMS(Int)= 0.00294114 Iteration 2 RMS(Cart)= 0.00427001 RMS(Int)= 0.00005704 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00005684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005684 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95622 0.00240 0.00222 -0.00229 -0.00018 2.95604 R2 2.63752 0.02896 0.01398 0.00208 0.01609 2.65362 R3 2.89957 -0.00670 -0.00496 -0.00148 -0.00644 2.89313 R4 2.07645 -0.00075 0.00068 -0.00161 -0.00093 2.07552 R5 2.93593 0.00057 0.00234 -0.00572 -0.00347 2.93246 R6 2.68860 -0.00665 -0.00115 -0.00407 -0.00521 2.68339 R7 2.07525 0.00094 0.00074 -0.00001 0.00072 2.07597 R8 2.44799 0.04291 0.01524 0.00118 0.01654 2.46453 R9 2.88923 -0.00281 -0.00412 0.00226 -0.00186 2.88738 R10 2.69083 -0.00350 -0.00063 -0.00210 -0.00273 2.68810 R11 2.07704 0.00155 0.00114 0.00007 0.00121 2.07825 R12 2.82390 0.01899 0.01341 0.00031 0.01379 2.83769 R13 2.68783 -0.00224 -0.00088 -0.00077 -0.00165 2.68618 R14 2.07322 0.00128 0.00072 0.00033 0.00105 2.07427 R15 1.83722 -0.00241 -0.00172 0.00037 -0.00135 1.83587 R16 2.31317 -0.01884 0.00041 -0.00716 -0.00676 2.30641 R17 2.70071 0.00040 0.00090 -0.00076 0.00014 2.70085 R18 2.07836 0.00178 0.00173 -0.00047 0.00126 2.07962 R19 2.07271 0.00084 0.00104 -0.00051 0.00053 2.07324 R20 1.83855 -0.00277 -0.00183 0.00025 -0.00158 1.83698 R21 1.84125 -0.00188 -0.00143 0.00039 -0.00104 1.84021 R22 1.83481 -0.00242 -0.00201 0.00070 -0.00131 1.83349 A1 1.84000 0.00571 0.00335 0.00315 0.00640 1.84639 A2 2.03675 0.00092 -0.00056 0.00348 0.00298 2.03973 A3 1.89406 -0.00210 -0.00086 0.00016 -0.00075 1.89331 A4 1.96831 -0.00680 -0.00322 -0.01283 -0.01598 1.95234 A5 1.85617 0.00042 0.00172 0.00056 0.00229 1.85846 A6 1.86029 0.00179 -0.00018 0.00547 0.00527 1.86556 A7 1.80818 0.00690 0.00066 0.00056 0.00102 1.80920 A8 1.99179 -0.00688 -0.00363 -0.00845 -0.01198 1.97981 A9 1.89813 -0.00270 -0.00114 -0.00269 -0.00377 1.89436 A10 1.98880 0.00001 0.00207 0.00373 0.00585 1.99465 A11 1.90658 -0.00231 -0.00071 -0.00423 -0.00493 1.90165 A12 1.86824 0.00468 0.00259 0.01030 0.01279 1.88103 A13 2.01604 -0.01335 -0.00309 -0.00719 -0.01014 2.00590 A14 1.97997 -0.00210 -0.00286 -0.00393 -0.00684 1.97314 A15 1.93183 -0.00202 -0.00182 -0.00390 -0.00576 1.92607 A16 1.86518 0.00029 0.00030 0.00003 0.00034 1.86552 A17 1.91181 0.00091 0.00150 -0.00378 -0.00239 1.90942 A18 1.87998 -0.00024 0.00031 -0.00082 -0.00054 1.87944 A19 1.89192 0.00349 0.00296 0.01357 0.01654 1.90845 A20 1.80630 0.00647 0.00506 -0.00134 0.00369 1.80999 A21 1.95602 -0.00591 -0.00479 -0.00154 -0.00634 1.94967 A22 1.93856 0.00009 -0.00010 0.00154 0.00147 1.94004 A23 1.91145 -0.00050 -0.00021 0.00451 0.00439 1.91585 A24 1.92959 -0.00262 -0.00159 -0.00614 -0.00773 1.92186 A25 1.91927 0.00251 0.00169 0.00262 0.00427 1.92355 A26 1.84891 0.00248 0.00110 0.00331 0.00442 1.85333 A27 1.94661 -0.00558 -0.00585 0.00427 -0.00146 1.94515 A28 2.16444 0.00004 0.00422 -0.00775 -0.00361 2.16083 A29 2.17210 0.00553 0.00162 0.00342 0.00496 2.17706 A30 1.86763 -0.00723 -0.00764 0.00029 -0.00736 1.86028 A31 1.93542 0.00092 0.00028 0.00104 0.00137 1.93679 A32 1.91778 -0.00119 -0.00133 -0.00268 -0.00398 1.91379 A33 1.92059 0.00387 0.00453 0.00132 0.00579 1.92638 A34 1.92926 0.00375 0.00428 -0.00088 0.00325 1.93251 A35 1.89344 -0.00010 0.00008 0.00088 0.00088 1.89431 A36 1.84135 0.00135 0.00103 0.00106 0.00208 1.84343 A37 1.83067 0.00231 -0.00088 0.00644 0.00556 1.83623 A38 1.85862 0.00460 0.00206 0.00611 0.00817 1.86679 D1 0.07291 -0.00059 -0.00091 0.01158 0.01068 0.08358 D2 2.24528 0.00018 -0.00003 0.01156 0.01152 2.25680 D3 -1.95369 -0.00020 0.00007 0.01731 0.01744 -1.93626 D4 -2.12679 0.00307 0.00097 0.02350 0.02447 -2.10232 D5 0.04558 0.00384 0.00186 0.02349 0.02532 0.07090 D6 2.12979 0.00346 0.00196 0.02923 0.03123 2.16103 D7 2.05568 0.00173 0.00228 0.01383 0.01609 2.07177 D8 -2.05514 0.00250 0.00316 0.01381 0.01694 -2.03820 D9 0.02908 0.00212 0.00327 0.01956 0.02285 0.05193 D10 -0.00430 0.00016 0.00063 -0.01273 -0.01208 -0.01639 D11 2.23691 0.00098 0.00028 -0.01467 -0.01440 2.22251 D12 -2.01336 -0.00024 -0.00058 -0.01459 -0.01519 -2.02854 D13 3.12620 0.00231 0.00183 0.12634 0.12817 -3.02882 D14 0.96896 0.00423 0.00348 0.13724 0.14066 1.10963 D15 -1.08776 0.00098 0.00073 0.12307 0.12378 -0.96398 D16 0.99205 -0.00049 0.00041 0.13017 0.13063 1.12268 D17 -1.16518 0.00143 0.00207 0.14107 0.14312 -1.02206 D18 3.06128 -0.00181 -0.00068 0.12690 0.12623 -3.09567 D19 -1.03841 0.00157 0.00019 0.13304 0.13326 -0.90515 D20 3.08754 0.00349 0.00184 0.14394 0.14576 -3.04989 D21 1.03082 0.00024 -0.00091 0.12977 0.12887 1.15969 D22 -0.10674 0.00039 0.00071 -0.00702 -0.00627 -0.11301 D23 1.95114 0.00072 0.00124 -0.00321 -0.00201 1.94913 D24 -2.17756 -0.00025 -0.00021 0.00022 0.00001 -2.17755 D25 -2.28105 0.00410 0.00352 0.00089 0.00446 -2.27659 D26 -0.22316 0.00442 0.00405 0.00470 0.00872 -0.21444 D27 1.93132 0.00345 0.00260 0.00813 0.01074 1.94206 D28 1.91388 -0.00024 -0.00058 -0.01168 -0.01222 1.90166 D29 -2.31142 0.00009 -0.00005 -0.00787 -0.00796 -2.31938 D30 -0.15694 -0.00088 -0.00150 -0.00444 -0.00594 -0.16288 D31 -3.09788 -0.00150 0.00038 0.02305 0.02349 -3.07439 D32 -1.02549 0.00251 0.00012 0.02025 0.02021 -1.00527 D33 1.08430 0.00288 0.00221 0.02447 0.02679 1.11109 D34 -0.07219 0.00120 0.00049 0.00824 0.00867 -0.06352 D35 3.07817 0.00277 0.00199 0.01552 0.01743 3.09560 D36 2.99367 0.00147 0.00131 0.02993 0.03122 3.02489 D37 0.89888 0.00070 0.00040 0.02756 0.02795 0.92682 D38 -1.19427 0.00101 0.00099 0.02754 0.02857 -1.16570 D39 -1.12138 -0.00201 -0.00203 0.01910 0.01704 -1.10434 D40 3.06701 -0.00278 -0.00293 0.01672 0.01377 3.08078 D41 0.97387 -0.00247 -0.00235 0.01670 0.01439 0.98826 D42 0.93299 0.00251 0.00245 0.03276 0.03518 0.96817 D43 -1.16180 0.00175 0.00154 0.03039 0.03191 -1.12989 D44 3.02824 0.00205 0.00212 0.03037 0.03253 3.06077 D45 -2.95445 -0.00280 -0.00251 -0.02648 -0.02898 -2.98343 D46 1.13275 0.00068 0.00139 -0.01594 -0.01452 1.11823 D47 -0.91414 -0.00153 -0.00140 -0.02060 -0.02204 -0.93618 D48 0.11361 -0.00117 -0.00085 0.00041 -0.00045 0.11316 D49 -3.03680 -0.00278 -0.00237 -0.00697 -0.00936 -3.04617 D50 -1.97508 0.00243 0.00206 0.00077 0.00281 -1.97227 D51 1.15769 0.00082 0.00054 -0.00661 -0.00610 1.15160 D52 2.19062 0.00131 0.00111 -0.00149 -0.00040 2.19023 D53 -0.95979 -0.00031 -0.00041 -0.00887 -0.00931 -0.96910 D54 -3.11029 -0.00093 -0.00069 0.01786 0.01720 -3.09309 D55 -1.11608 0.00329 0.00266 0.01808 0.02071 -1.09538 D56 1.00761 0.00132 0.00164 0.01504 0.01669 1.02430 D57 3.14158 -0.00164 -0.00123 -0.01484 -0.01607 3.12551 D58 -1.03734 -0.00268 -0.00277 -0.01266 -0.01558 -1.05292 D59 1.05370 0.00205 0.00248 -0.01128 -0.00865 1.04505 Item Value Threshold Converged? Maximum Force 0.042905 0.002500 NO RMS Force 0.006147 0.001667 NO Maximum Displacement 0.347519 0.010000 NO RMS Displacement 0.086160 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564270 0.000000 3 O 1.404233 2.369450 0.000000 4 C 1.530978 2.637322 2.432438 0.000000 5 C 2.449792 1.551791 2.321217 3.620038 0.000000 6 O 2.496017 1.419988 3.472665 2.823187 2.497386 7 C 2.283989 2.401485 1.304175 3.439007 1.501639 8 C 2.551554 3.983301 3.020132 1.527933 4.836269 9 O 2.425371 3.088258 2.856487 1.422481 3.666357 10 O 3.394884 2.461784 3.252725 4.136943 1.421466 11 O 3.444045 3.587086 2.227502 4.502900 2.415192 12 O 3.757922 4.998770 4.331421 2.371497 5.939295 13 H 1.098317 2.177689 2.013287 2.127720 3.171880 14 H 2.178652 1.098556 3.030965 3.364779 2.173118 15 H 2.128734 2.814244 3.343424 1.099761 4.108546 16 H 3.240833 2.200543 3.088583 4.565382 1.097656 17 H 3.309405 1.931158 4.144531 3.787199 2.623229 18 H 2.767492 4.224624 3.329540 2.179260 5.191368 19 H 2.852499 4.341590 2.777155 2.160037 4.863412 20 H 3.241115 3.903852 3.770281 1.926934 4.595622 21 H 4.081845 3.276362 3.637048 4.897231 1.922262 22 H 4.474670 5.822973 4.901967 3.215411 6.711333 6 7 8 9 10 6 O 0.000000 7 C 3.530039 0.000000 8 C 4.338098 4.261394 0.000000 9 O 2.929669 3.528879 2.408736 0.000000 10 O 2.676365 2.391540 5.448457 3.683553 0.000000 11 O 4.670357 1.220502 5.131188 4.441961 2.978963 12 O 4.998153 5.497565 1.429227 2.797135 6.334473 13 H 3.184599 2.956611 2.692685 3.342589 4.317364 14 H 2.043436 3.052909 4.572241 4.071811 3.258493 15 H 2.624530 4.250277 2.136573 2.066256 4.597124 16 H 3.177320 2.143232 5.735696 4.742574 2.074489 17 H 0.971501 3.932718 5.301752 3.789902 2.592340 18 H 4.742573 4.618484 1.100487 3.367666 6.024487 19 H 4.867951 3.987592 1.097112 2.637538 5.438513 20 H 3.509262 4.498223 2.564645 0.972085 4.513962 21 H 3.642647 2.537301 6.094328 4.389731 0.973797 22 H 5.925949 6.121116 1.947573 3.662267 7.162839 11 12 13 14 15 11 O 0.000000 12 O 6.363089 0.000000 13 H 4.028022 3.962755 0.000000 14 H 4.163991 5.627695 2.262317 0.000000 15 H 5.395499 2.549503 2.456570 3.340932 0.000000 16 H 2.743421 6.901918 3.705792 2.310958 4.967754 17 H 4.978787 5.960883 3.941529 2.281277 3.572348 18 H 5.499927 2.085402 2.448005 4.565911 2.514695 19 H 4.640251 2.087132 3.106787 5.017264 3.049714 20 H 5.384201 2.413182 4.034287 4.830524 2.235598 21 H 2.702583 7.031406 4.968125 3.986957 5.464717 22 H 6.894827 0.970244 4.551914 6.407173 3.446915 16 17 18 19 20 16 H 0.000000 17 H 3.049619 0.000000 18 H 5.951141 5.681462 0.000000 19 H 5.770668 5.795035 1.783920 0.000000 20 H 5.665427 4.357620 3.573725 2.920414 0.000000 21 H 2.272817 3.507108 6.674167 5.935992 5.233953 22 H 7.651705 6.893689 2.316936 2.317413 3.289465 21 22 21 H 0.000000 22 H 7.808975 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243597 -0.066032 -0.881927 2 6 0 -0.920888 0.978378 -0.893074 3 8 0 -0.315710 -1.256722 -0.390699 4 6 0 1.514498 0.322799 -0.121984 5 6 0 -2.102229 0.217111 -0.235077 6 8 0 -0.587578 2.202646 -0.255548 7 6 0 -1.578079 -1.180612 -0.072104 8 6 0 2.648547 -0.686105 -0.296986 9 8 0 1.233445 0.482210 1.263314 10 8 0 -2.432800 0.758039 1.037198 11 8 0 -2.236258 -2.128139 0.326162 12 8 0 3.800770 -0.117371 0.328804 13 1 0 0.541272 -0.266601 -1.919936 14 1 0 -1.178476 1.203177 -1.937075 15 1 0 1.854187 1.282658 -0.537624 16 1 0 -2.984975 0.215554 -0.887462 17 1 0 -1.394873 2.742959 -0.267803 18 1 0 2.845880 -0.875859 -1.362877 19 1 0 2.375431 -1.634874 0.181449 20 1 0 2.037912 0.866114 1.651127 21 1 0 -3.144933 0.188888 1.379563 22 1 0 4.520944 -0.760548 0.233700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5540803 0.6371019 0.5336673 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.1545512997 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.933936691 A.U. after 12 cycles Convg = 0.4449D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.035295036 RMS 0.005006481 Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.37D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00226 0.00409 0.00526 0.01177 0.01336 Eigenvalues --- 0.01341 0.01359 0.01769 0.02206 0.03835 Eigenvalues --- 0.04024 0.04138 0.04320 0.05045 0.05286 Eigenvalues --- 0.05378 0.05498 0.05783 0.05905 0.06392 Eigenvalues --- 0.07285 0.07694 0.08304 0.10950 0.11113 Eigenvalues --- 0.13517 0.14445 0.15523 0.16000 0.16018 Eigenvalues --- 0.16027 0.16868 0.19146 0.19715 0.20285 Eigenvalues --- 0.21952 0.23339 0.25012 0.25937 0.27140 Eigenvalues --- 0.27764 0.28208 0.34103 0.34267 0.34359 Eigenvalues --- 0.34384 0.34581 0.34640 0.35947 0.41146 Eigenvalues --- 0.41443 0.41506 0.41796 0.47129 0.51144 Eigenvalues --- 0.51218 0.51345 0.51469 0.74870 0.97558 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.812 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.99376 -1.99376 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.11291917 RMS(Int)= 0.00646196 Iteration 2 RMS(Cart)= 0.00827707 RMS(Int)= 0.00041229 Iteration 3 RMS(Cart)= 0.00003743 RMS(Int)= 0.00041149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95604 0.00002 -0.00019 -0.00860 -0.00850 2.94754 R2 2.65362 0.02317 0.01694 0.04690 0.06432 2.71794 R3 2.89313 -0.00556 -0.00678 -0.01950 -0.02628 2.86685 R4 2.07552 -0.00056 -0.00098 -0.00176 -0.00274 2.07278 R5 2.93246 0.00032 -0.00366 -0.00774 -0.01172 2.92074 R6 2.68339 -0.00566 -0.00549 -0.01476 -0.02025 2.66314 R7 2.07597 0.00080 0.00076 0.00236 0.00312 2.07909 R8 2.46453 0.03530 0.01741 0.04945 0.06690 2.53143 R9 2.88738 -0.00148 -0.00196 -0.00203 -0.00398 2.88339 R10 2.68810 -0.00383 -0.00287 -0.01114 -0.01401 2.67409 R11 2.07825 0.00102 0.00128 0.00247 0.00375 2.08199 R12 2.83769 0.01516 0.01451 0.03896 0.05301 2.89070 R13 2.68618 -0.00237 -0.00173 -0.00680 -0.00853 2.67765 R14 2.07427 0.00107 0.00111 0.00319 0.00430 2.07857 R15 1.83587 -0.00185 -0.00142 -0.00391 -0.00532 1.83055 R16 2.30641 -0.01526 -0.00711 -0.01672 -0.02384 2.28258 R17 2.70085 -0.00010 0.00015 -0.00087 -0.00073 2.70012 R18 2.07962 0.00124 0.00132 0.00307 0.00439 2.08401 R19 2.07324 0.00092 0.00056 0.00304 0.00360 2.07684 R20 1.83698 -0.00191 -0.00166 -0.00377 -0.00543 1.83154 R21 1.84021 -0.00140 -0.00110 -0.00292 -0.00402 1.83619 R22 1.83349 -0.00176 -0.00138 -0.00367 -0.00506 1.82844 A1 1.84639 0.00460 0.00673 0.01419 0.01965 1.86604 A2 2.03973 -0.00259 0.00313 -0.03259 -0.03010 2.00963 A3 1.89331 -0.00032 -0.00079 0.02080 0.01992 1.91323 A4 1.95234 -0.00355 -0.01681 -0.03393 -0.05073 1.90161 A5 1.85846 -0.00031 0.00241 0.00743 0.00959 1.86806 A6 1.86556 0.00230 0.00554 0.02834 0.03452 1.90008 A7 1.80920 0.00612 0.00107 0.00861 0.00967 1.81887 A8 1.97981 -0.00707 -0.01260 -0.06060 -0.07273 1.90708 A9 1.89436 -0.00182 -0.00397 0.00230 -0.00135 1.89301 A10 1.99465 0.00047 0.00616 0.01000 0.01492 2.00957 A11 1.90165 -0.00214 -0.00519 -0.00320 -0.00860 1.89305 A12 1.88103 0.00424 0.01346 0.04190 0.05501 1.93604 A13 2.00590 -0.01066 -0.01067 -0.02224 -0.03197 1.97393 A14 1.97314 -0.00043 -0.00720 -0.00161 -0.00916 1.96398 A15 1.92607 -0.00399 -0.00606 -0.04044 -0.04658 1.87949 A16 1.86552 0.00059 0.00036 0.00617 0.00687 1.87239 A17 1.90942 0.00217 -0.00252 0.01057 0.00708 1.91650 A18 1.87944 -0.00052 -0.00057 0.00969 0.00889 1.88833 A19 1.90845 0.00236 0.01740 0.01770 0.03503 1.94348 A20 1.80999 0.00490 0.00388 0.01125 0.01483 1.82482 A21 1.94967 -0.00435 -0.00668 -0.01793 -0.02480 1.92487 A22 1.94004 0.00004 0.00155 0.00647 0.00850 1.94854 A23 1.91585 -0.00062 0.00462 0.00916 0.01390 1.92974 A24 1.92186 -0.00172 -0.00814 -0.01728 -0.02516 1.89670 A25 1.92355 0.00181 0.00450 0.00807 0.01256 1.93611 A26 1.85333 0.00289 0.00465 0.02081 0.02545 1.87878 A27 1.94515 -0.00486 -0.00154 -0.00876 -0.01054 1.93461 A28 2.16083 0.00077 -0.00380 -0.00183 -0.00553 2.15530 A29 2.17706 0.00407 0.00522 0.01063 0.01593 2.19299 A30 1.86028 -0.00550 -0.00774 -0.02008 -0.02787 1.83240 A31 1.93679 0.00055 0.00145 0.00071 0.00228 1.93907 A32 1.91379 -0.00068 -0.00419 -0.00524 -0.00945 1.90435 A33 1.92638 0.00290 0.00610 0.01199 0.01802 1.94440 A34 1.93251 0.00274 0.00342 0.00875 0.01183 1.94434 A35 1.89431 -0.00003 0.00092 0.00363 0.00442 1.89873 A36 1.84343 0.00078 0.00219 0.00251 0.00470 1.84813 A37 1.83623 0.00184 0.00586 0.01306 0.01891 1.85515 A38 1.86679 0.00356 0.00860 0.01982 0.02841 1.89520 D1 0.08358 -0.00051 0.01123 0.00030 0.01170 0.09528 D2 2.25680 0.00011 0.01213 -0.01726 -0.00502 2.25179 D3 -1.93626 -0.00028 0.01835 -0.00126 0.01736 -1.91890 D4 -2.10232 0.00223 0.02576 0.05653 0.08255 -2.01977 D5 0.07090 0.00286 0.02665 0.03897 0.06583 0.13673 D6 2.16103 0.00246 0.03287 0.05498 0.08821 2.24923 D7 2.07177 0.00124 0.01693 0.02532 0.04261 2.11438 D8 -2.03820 0.00187 0.01783 0.00776 0.02590 -2.01230 D9 0.05193 0.00148 0.02405 0.02377 0.04827 0.10020 D10 -0.01639 0.00053 -0.01272 -0.02014 -0.03263 -0.04901 D11 2.22251 -0.00178 -0.01515 -0.07416 -0.08934 2.13318 D12 -2.02854 -0.00109 -0.01598 -0.05369 -0.06952 -2.09806 D13 -3.02882 0.00099 0.13488 -0.15219 -0.01629 -3.04511 D14 1.10963 0.00146 0.14803 -0.13460 0.01393 1.12355 D15 -0.96398 0.00048 0.13026 -0.13722 -0.00623 -0.97021 D16 1.12268 -0.00026 0.13747 -0.11700 0.01978 1.14246 D17 -1.02206 0.00021 0.15062 -0.09941 0.05001 -0.97206 D18 -3.09567 -0.00077 0.13285 -0.10203 0.02985 -3.06582 D19 -0.90515 0.00064 0.14024 -0.12467 0.01604 -0.88911 D20 -3.04989 0.00111 0.15339 -0.10708 0.04626 -3.00362 D21 1.15969 0.00013 0.13562 -0.10970 0.02611 1.18580 D22 -0.11301 0.00014 -0.00660 0.01599 0.00968 -0.10333 D23 1.94913 0.00013 -0.00212 0.02459 0.02231 1.97144 D24 -2.17755 -0.00065 0.00001 0.02677 0.02669 -2.15087 D25 -2.27659 0.00436 0.00470 0.07961 0.08475 -2.19184 D26 -0.21444 0.00435 0.00918 0.08821 0.09738 -0.11707 D27 1.94206 0.00357 0.01130 0.09039 0.10176 2.04381 D28 1.90166 0.00017 -0.01286 0.02151 0.00916 1.91082 D29 -2.31938 0.00016 -0.00838 0.03010 0.02178 -2.29760 D30 -0.16288 -0.00062 -0.00625 0.03228 0.02616 -0.13672 D31 -3.07439 -0.00082 0.02472 0.12164 0.14565 -2.92874 D32 -1.00527 0.00232 0.02127 0.09500 0.11563 -0.88964 D33 1.11109 0.00295 0.02819 0.12768 0.15723 1.26832 D34 -0.06352 0.00042 0.00912 0.03417 0.04239 -0.02113 D35 3.09560 0.00190 0.01834 0.03178 0.04916 -3.13842 D36 3.02489 0.00180 0.03285 0.10570 0.13856 -3.11974 D37 0.92682 0.00136 0.02941 0.10314 0.13262 1.05944 D38 -1.16570 0.00150 0.03006 0.10157 0.13180 -1.03390 D39 -1.10434 -0.00206 0.01793 0.06007 0.07783 -1.02651 D40 3.08078 -0.00250 0.01449 0.05752 0.07189 -3.13052 D41 0.98826 -0.00236 0.01514 0.05594 0.07107 1.05933 D42 0.96817 0.00167 0.03703 0.09273 0.12971 1.09788 D43 -1.12989 0.00123 0.03358 0.09018 0.12377 -1.00612 D44 3.06077 0.00137 0.03423 0.08861 0.12296 -3.09946 D45 -2.98343 -0.00162 -0.03050 -0.07530 -0.10548 -3.08890 D46 1.11823 0.00016 -0.01528 -0.05276 -0.06790 1.05033 D47 -0.93618 -0.00183 -0.02319 -0.08092 -0.10457 -1.04075 D48 0.11316 -0.00064 -0.00048 -0.03052 -0.03136 0.08180 D49 -3.04617 -0.00217 -0.00985 -0.02825 -0.03857 -3.08474 D50 -1.97227 0.00204 0.00296 -0.02021 -0.01740 -1.98967 D51 1.15160 0.00050 -0.00642 -0.01794 -0.02461 1.12698 D52 2.19023 0.00129 -0.00042 -0.02505 -0.02558 2.16464 D53 -0.96910 -0.00024 -0.00979 -0.02278 -0.03280 -1.00189 D54 -3.09309 -0.00048 0.01810 0.06177 0.08021 -3.01288 D55 -1.09538 0.00263 0.02179 0.07069 0.09208 -1.00329 D56 1.02430 0.00125 0.01756 0.06033 0.07795 1.10225 D57 3.12551 -0.00126 -0.01691 -0.05311 -0.07001 3.05550 D58 -1.05292 -0.00230 -0.01639 -0.05767 -0.07429 -1.12721 D59 1.04505 0.00134 -0.00910 -0.03959 -0.04848 0.99657 Item Value Threshold Converged? Maximum Force 0.035295 0.002500 NO RMS Force 0.005006 0.001667 NO Maximum Displacement 0.364257 0.010000 NO RMS Displacement 0.114735 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559772 0.000000 3 O 1.438271 2.409781 0.000000 4 C 1.517071 2.597151 2.405740 0.000000 5 C 2.450638 1.545591 2.364903 3.548714 0.000000 6 O 2.422734 1.409273 3.455138 2.676115 2.495111 7 C 2.318357 2.432506 1.339577 3.390726 1.529693 8 C 2.530492 3.947593 2.973726 1.525827 4.781595 9 O 2.368198 2.995890 2.725611 1.415065 3.479720 10 O 3.387601 2.432130 3.308914 4.031707 1.416952 11 O 3.469433 3.606752 2.244797 4.433476 2.439813 12 O 3.724195 4.940491 4.215393 2.344668 5.801578 13 H 1.096868 2.187451 2.048392 2.140283 3.199765 14 H 2.174901 1.100207 3.061967 3.360135 2.162501 15 H 2.123277 2.776121 3.339765 1.101743 4.038432 16 H 3.236476 2.202891 3.110563 4.506885 1.099930 17 H 3.254987 1.937022 4.123680 3.618384 2.598192 18 H 2.807415 4.239788 3.408367 2.180802 5.235103 19 H 2.763870 4.254465 2.633473 2.152679 4.761981 20 H 3.199105 3.846464 3.621487 1.921661 4.416521 21 H 4.061196 3.256659 3.661206 4.753038 1.929865 22 H 4.462120 5.785098 4.798912 3.201850 6.593928 6 7 8 9 10 6 O 0.000000 7 C 3.523118 0.000000 8 C 4.187957 4.221303 0.000000 9 O 2.798708 3.326658 2.407040 0.000000 10 O 2.640509 2.422921 5.364123 3.474539 0.000000 11 O 4.649007 1.207888 5.075365 4.193273 3.010955 12 O 4.816820 5.351312 1.428842 2.722970 6.119080 13 H 3.120718 3.023279 2.693303 3.311299 4.324927 14 H 2.074632 3.082717 4.569309 4.011200 3.223107 15 H 2.447562 4.220297 2.142834 2.086048 4.460560 16 H 3.219263 2.151089 5.690182 4.566014 2.081142 17 H 0.968683 3.903751 5.138556 3.553117 2.443731 18 H 4.597191 4.718790 1.102810 3.367748 6.016838 19 H 4.719818 3.874217 1.099017 2.662973 5.365788 20 H 3.412857 4.279267 2.535291 0.969211 4.282181 21 H 3.607669 2.538529 5.967061 4.096869 0.971670 22 H 5.755123 5.991310 1.964463 3.581523 6.960550 11 12 13 14 15 11 O 0.000000 12 O 6.165623 0.000000 13 H 4.098967 4.002298 0.000000 14 H 4.191913 5.645046 2.278873 0.000000 15 H 5.342554 2.588300 2.489901 3.358961 0.000000 16 H 2.762924 6.792910 3.733904 2.304137 4.923154 17 H 4.929882 5.732197 3.938162 2.394939 3.390831 18 H 5.612048 2.099520 2.516296 4.615544 2.477915 19 H 4.516287 2.096544 2.996116 4.927296 3.052384 20 H 5.089914 2.302444 4.028556 4.823123 2.299499 21 H 2.712107 6.742105 4.980829 3.980702 5.303156 22 H 6.710643 0.967568 4.621316 6.450772 3.493423 16 17 18 19 20 16 H 0.000000 17 H 3.120144 0.000000 18 H 6.014894 5.561754 0.000000 19 H 5.650485 5.621489 1.790191 0.000000 20 H 5.503767 4.144090 3.538242 2.920170 0.000000 21 H 2.323059 3.388588 6.657053 5.810438 4.896870 22 H 7.565262 6.679410 2.380235 2.332582 3.153982 21 22 21 H 0.000000 22 H 7.528840 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243806 -0.010454 -0.966326 2 6 0 -0.930696 1.013572 -0.897007 3 8 0 -0.269358 -1.268427 -0.494320 4 6 0 1.469526 0.358450 -0.152061 5 6 0 -2.076351 0.231478 -0.215351 6 8 0 -0.501963 2.167158 -0.210365 7 6 0 -1.542992 -1.196327 -0.085511 8 6 0 2.627994 -0.610906 -0.367580 9 8 0 1.094329 0.361474 1.212353 10 8 0 -2.351896 0.778037 1.062578 11 8 0 -2.157953 -2.140734 0.349128 12 8 0 3.670992 -0.135825 0.485675 13 1 0 0.543187 -0.157334 -2.011275 14 1 0 -1.239538 1.259538 -1.923931 15 1 0 1.792345 1.358976 -0.481564 16 1 0 -2.982382 0.213622 -0.838757 17 1 0 -1.286865 2.698278 -0.009898 18 1 0 2.945448 -0.621649 -1.423657 19 1 0 2.307635 -1.623206 -0.083932 20 1 0 1.880080 0.646474 1.703004 21 1 0 -2.989402 0.177939 1.484017 22 1 0 4.408560 -0.760973 0.448618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5389884 0.6679784 0.5601798 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.1067733202 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.940964898 A.U. after 13 cycles Convg = 0.6207D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006715056 RMS 0.001528513 Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.63D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00238 0.00402 0.00513 0.01019 0.01336 Eigenvalues --- 0.01344 0.01359 0.01719 0.02197 0.04003 Eigenvalues --- 0.04226 0.04335 0.04757 0.05081 0.05431 Eigenvalues --- 0.05596 0.05745 0.05876 0.06151 0.06604 Eigenvalues --- 0.07335 0.07741 0.08233 0.10860 0.11970 Eigenvalues --- 0.13402 0.14435 0.15837 0.16003 0.16026 Eigenvalues --- 0.16064 0.16733 0.19093 0.19583 0.20782 Eigenvalues --- 0.22412 0.23338 0.25310 0.27061 0.27597 Eigenvalues --- 0.28070 0.29053 0.34127 0.34267 0.34369 Eigenvalues --- 0.34396 0.34596 0.34652 0.37246 0.41070 Eigenvalues --- 0.41453 0.41513 0.41792 0.48041 0.51162 Eigenvalues --- 0.51223 0.51348 0.51588 0.75548 0.97652 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.780 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.13428 -0.13428 Cosine: 0.982 > 0.970 Length: 1.019 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.11383393 RMS(Int)= 0.00575342 Iteration 2 RMS(Cart)= 0.00960681 RMS(Int)= 0.00030450 Iteration 3 RMS(Cart)= 0.00007385 RMS(Int)= 0.00029802 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94754 0.00470 -0.00114 0.01060 0.00940 2.95694 R2 2.71794 0.00431 0.00864 0.02424 0.03267 2.75061 R3 2.86685 0.00641 -0.00353 0.02089 0.01737 2.88421 R4 2.07278 -0.00045 -0.00037 -0.00187 -0.00223 2.07055 R5 2.92074 0.00088 -0.00157 -0.00322 -0.00461 2.91613 R6 2.66314 -0.00177 -0.00272 -0.00953 -0.01225 2.65089 R7 2.07909 0.00022 0.00042 0.00151 0.00193 2.08102 R8 2.53143 0.00672 0.00898 0.02571 0.03461 2.56605 R9 2.88339 0.00187 -0.00053 0.00853 0.00800 2.89139 R10 2.67409 -0.00053 -0.00188 -0.00606 -0.00795 2.66614 R11 2.08199 -0.00053 0.00050 -0.00138 -0.00087 2.08112 R12 2.89070 0.00098 0.00712 0.01464 0.02191 2.91261 R13 2.67765 -0.00121 -0.00115 -0.00608 -0.00723 2.67042 R14 2.07857 0.00005 0.00058 0.00119 0.00177 2.08034 R15 1.83055 0.00133 -0.00071 0.00179 0.00107 1.83162 R16 2.28258 -0.00226 -0.00320 -0.00741 -0.01061 2.27197 R17 2.70012 -0.00056 -0.00010 -0.00228 -0.00237 2.69775 R18 2.08401 -0.00053 0.00059 -0.00110 -0.00051 2.08350 R19 2.07684 -0.00049 0.00048 -0.00027 0.00021 2.07705 R20 1.83154 0.00132 -0.00073 0.00207 0.00134 1.83288 R21 1.83619 0.00049 -0.00054 0.00026 -0.00028 1.83592 R22 1.82844 0.00064 -0.00068 0.00040 -0.00028 1.82816 A1 1.86604 -0.00023 0.00264 -0.00268 -0.00119 1.86486 A2 2.00963 0.00365 -0.00404 0.00872 0.00462 2.01425 A3 1.91323 -0.00134 0.00267 0.00411 0.00680 1.92003 A4 1.90161 -0.00183 -0.00681 -0.01769 -0.02384 1.87777 A5 1.86806 0.00006 0.00129 -0.00891 -0.00747 1.86059 A6 1.90008 -0.00053 0.00464 0.01448 0.01885 1.91893 A7 1.81887 0.00015 0.00130 0.00375 0.00422 1.82309 A8 1.90708 0.00283 -0.00977 0.01434 0.00489 1.91198 A9 1.89301 -0.00059 -0.00018 0.00030 0.00034 1.89335 A10 2.00957 -0.00137 0.00200 0.00707 0.00893 2.01850 A11 1.89305 0.00051 -0.00115 -0.01142 -0.01224 1.88082 A12 1.93604 -0.00140 0.00739 -0.01313 -0.00594 1.93010 A13 1.97393 -0.00137 -0.00429 -0.00656 -0.01259 1.96134 A14 1.96398 -0.00129 -0.00123 -0.00440 -0.00574 1.95824 A15 1.87949 0.00221 -0.00625 -0.00426 -0.01059 1.86890 A16 1.87239 0.00027 0.00092 0.01168 0.01268 1.88507 A17 1.91650 -0.00150 0.00095 -0.00557 -0.00484 1.91165 A18 1.88833 0.00017 0.00119 -0.00136 -0.00017 1.88816 A19 1.94348 0.00017 0.00470 0.00441 0.00914 1.95262 A20 1.82482 0.00159 0.00199 0.00580 0.00724 1.83206 A21 1.92487 -0.00064 -0.00333 0.00455 0.00097 1.92584 A22 1.94854 0.00010 0.00114 -0.00258 -0.00105 1.94749 A23 1.92974 0.00050 0.00187 0.01395 0.01593 1.94567 A24 1.89670 -0.00130 -0.00338 -0.01648 -0.01966 1.87704 A25 1.93611 -0.00016 0.00169 -0.00465 -0.00298 1.93313 A26 1.87878 0.00062 0.00342 0.01349 0.01691 1.89569 A27 1.93461 -0.00014 -0.00142 -0.00298 -0.00551 1.92910 A28 2.15530 0.00038 -0.00074 0.00283 0.00232 2.15762 A29 2.19299 -0.00021 0.00214 0.00102 0.00341 2.19639 A30 1.83240 0.00165 -0.00374 0.00384 0.00006 1.83247 A31 1.93907 -0.00097 0.00031 -0.00953 -0.00923 1.92984 A32 1.90435 0.00007 -0.00127 0.00551 0.00423 1.90858 A33 1.94440 -0.00068 0.00242 -0.00638 -0.00400 1.94040 A34 1.94434 -0.00033 0.00159 0.00495 0.00649 1.95083 A35 1.89873 0.00029 0.00059 0.00173 0.00232 1.90106 A36 1.84813 0.00026 0.00063 0.00138 0.00201 1.85014 A37 1.85515 0.00067 0.00254 0.00836 0.01090 1.86604 A38 1.89520 -0.00035 0.00382 0.00246 0.00627 1.90148 D1 0.09528 0.00095 0.00157 0.06019 0.06219 0.15747 D2 2.25179 0.00093 -0.00067 0.07847 0.07803 2.32982 D3 -1.91890 0.00056 0.00233 0.07127 0.07395 -1.84495 D4 -2.01977 0.00113 0.01108 0.07917 0.09047 -1.92931 D5 0.13673 0.00110 0.00884 0.09745 0.10631 0.24304 D6 2.24923 0.00073 0.01184 0.09024 0.10223 2.35146 D7 2.11438 0.00022 0.00572 0.05034 0.05620 2.17058 D8 -2.01230 0.00019 0.00348 0.06862 0.07204 -1.94026 D9 0.10020 -0.00018 0.00648 0.06142 0.06796 0.16816 D10 -0.04901 -0.00215 -0.00438 -0.09539 -0.09964 -0.14866 D11 2.13318 0.00105 -0.01200 -0.09727 -0.10904 2.02414 D12 -2.09806 -0.00051 -0.00934 -0.09435 -0.10320 -2.20126 D13 -3.04511 0.00055 -0.00219 0.12394 0.12156 -2.92355 D14 1.12355 0.00173 0.00187 0.13653 0.13809 1.26165 D15 -0.97021 0.00018 -0.00084 0.12724 0.12616 -0.84405 D16 1.14246 -0.00024 0.00266 0.13468 0.13751 1.27997 D17 -0.97206 0.00094 0.00671 0.14727 0.15404 -0.81801 D18 -3.06582 -0.00061 0.00401 0.13798 0.14210 -2.92371 D19 -0.88911 0.00099 0.00215 0.14707 0.14942 -0.73969 D20 -3.00362 0.00217 0.00621 0.15966 0.16595 -2.83767 D21 1.18580 0.00062 0.00351 0.15037 0.15402 1.33981 D22 -0.10333 0.00028 0.00130 -0.01171 -0.01029 -0.11363 D23 1.97144 0.00144 0.00300 0.01028 0.01321 1.98465 D24 -2.15087 0.00085 0.00358 0.00575 0.00933 -2.14154 D25 -2.19184 -0.00256 0.01138 -0.03597 -0.02442 -2.21625 D26 -0.11707 -0.00140 0.01308 -0.01399 -0.00091 -0.11798 D27 2.04381 -0.00200 0.01366 -0.01852 -0.00479 2.03902 D28 1.91082 -0.00010 0.00123 -0.01454 -0.01322 1.89760 D29 -2.29760 0.00107 0.00293 0.00744 0.01029 -2.28731 D30 -0.13672 0.00047 0.00351 0.00291 0.00640 -0.13032 D31 -2.92874 0.00128 0.01956 0.18590 0.20568 -2.72306 D32 -0.88964 0.00260 0.01553 0.20519 0.22029 -0.66935 D33 1.26832 0.00107 0.02111 0.18451 0.20582 1.47414 D34 -0.02113 0.00252 0.00569 0.09084 0.09603 0.07490 D35 -3.13842 0.00121 0.00660 0.05372 0.05973 -3.07870 D36 -3.11974 -0.00093 0.01861 -0.07696 -0.05835 3.10509 D37 1.05944 -0.00058 0.01781 -0.06650 -0.04870 1.01074 D38 -1.03390 -0.00038 0.01770 -0.06626 -0.04855 -1.08244 D39 -1.02651 -0.00001 0.01045 -0.08905 -0.07861 -1.10512 D40 -3.13052 0.00033 0.00965 -0.07859 -0.06896 3.08371 D41 1.05933 0.00054 0.00954 -0.07836 -0.06880 0.99053 D42 1.09788 -0.00060 0.01742 -0.08790 -0.07048 1.02741 D43 -1.00612 -0.00025 0.01662 -0.07743 -0.06082 -1.06694 D44 -3.09946 -0.00005 0.01651 -0.07720 -0.06067 3.12306 D45 -3.08890 -0.00218 -0.01416 -0.13539 -0.14949 3.04480 D46 1.05033 -0.00107 -0.00912 -0.12389 -0.13302 0.91732 D47 -1.04075 -0.00042 -0.01404 -0.12134 -0.13544 -1.17620 D48 0.08180 -0.00166 -0.00421 -0.04569 -0.05033 0.03146 D49 -3.08474 -0.00030 -0.00518 -0.00756 -0.01306 -3.09780 D50 -1.98967 -0.00206 -0.00234 -0.06135 -0.06394 -2.05361 D51 1.12698 -0.00070 -0.00330 -0.02322 -0.02666 1.10032 D52 2.16464 -0.00133 -0.00344 -0.05363 -0.05729 2.10735 D53 -1.00189 0.00002 -0.00440 -0.01551 -0.02002 -1.02191 D54 -3.01288 -0.00017 0.01077 0.06491 0.07595 -2.93693 D55 -1.00329 0.00168 0.01237 0.08280 0.09490 -0.90839 D56 1.10225 0.00027 0.01047 0.06826 0.07872 1.18096 D57 3.05550 -0.00009 -0.00940 -0.05721 -0.06661 2.98889 D58 -1.12721 -0.00062 -0.00998 -0.06977 -0.07977 -1.20697 D59 0.99657 -0.00096 -0.00651 -0.06855 -0.07504 0.92153 Item Value Threshold Converged? Maximum Force 0.006715 0.002500 NO RMS Force 0.001529 0.001667 YES Maximum Displacement 0.548283 0.010000 NO RMS Displacement 0.114087 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564747 0.000000 3 O 1.455558 2.426385 0.000000 4 C 1.526261 2.612905 2.406396 0.000000 5 C 2.456676 1.543151 2.384819 3.516292 0.000000 6 O 2.425933 1.402792 3.500697 2.709414 2.494662 7 C 2.338244 2.446545 1.357893 3.349106 1.541288 8 C 2.536769 3.952086 3.045937 1.530059 4.805466 9 O 2.363243 3.078839 2.617648 1.410860 3.442312 10 O 3.398055 2.427831 3.365236 3.988918 1.413128 11 O 3.485430 3.614621 2.257718 4.372474 2.447702 12 O 3.731492 4.948167 4.276416 2.347170 5.809492 13 H 1.095687 2.195966 2.056849 2.161250 3.230284 14 H 2.180273 1.101228 3.045464 3.408267 2.151951 15 H 2.140437 2.751223 3.343635 1.101281 3.944692 16 H 3.238717 2.200685 3.098877 4.485769 1.100867 17 H 3.239086 1.943013 4.108780 3.583632 2.537731 18 H 2.780887 4.178389 3.483199 2.177662 5.224193 19 H 2.793372 4.308680 2.742440 2.159585 4.860611 20 H 3.198080 3.959262 3.491976 1.919865 4.389825 21 H 4.047621 3.251784 3.680707 4.655848 1.933842 22 H 4.471069 5.794266 4.867041 3.203725 6.614100 6 7 8 9 10 6 O 0.000000 7 C 3.546331 0.000000 8 C 4.186426 4.276545 0.000000 9 O 3.035948 3.165048 2.403102 0.000000 10 O 2.646752 2.442848 5.399480 3.480533 0.000000 11 O 4.664543 1.202273 5.138266 3.966973 3.024872 12 O 4.828322 5.379225 1.427586 2.764903 6.134369 13 H 3.097400 3.075312 2.655806 3.299543 4.345728 14 H 2.065649 3.083054 4.570983 4.104779 3.209243 15 H 2.361478 4.150395 2.146061 2.088361 4.292890 16 H 3.216405 2.147216 5.708743 4.529143 2.076456 17 H 0.969252 3.846672 5.093226 3.652233 2.310597 18 H 4.488326 4.783654 1.102542 3.358866 6.001048 19 H 4.790185 3.996224 1.099129 2.632346 5.509530 20 H 3.707929 4.099381 2.471662 0.969920 4.296489 21 H 3.609139 2.527769 5.965568 3.980631 0.971525 22 H 5.764727 6.036411 1.967420 3.589757 6.993079 11 12 13 14 15 11 O 0.000000 12 O 6.190882 0.000000 13 H 4.156148 3.975224 0.000000 14 H 4.188459 5.661031 2.295414 0.000000 15 H 5.249625 2.556473 2.585264 3.427937 0.000000 16 H 2.761537 6.799950 3.767927 2.288179 4.867154 17 H 4.850493 5.678864 3.949162 2.476129 3.264439 18 H 5.708205 2.095420 2.450708 4.549394 2.496023 19 H 4.655068 2.100046 2.943783 4.948740 3.057504 20 H 4.817891 2.297696 4.020302 4.963251 2.354462 21 H 2.697770 6.706559 4.993576 3.980764 5.095407 22 H 6.761091 0.967422 4.591005 6.462104 3.481470 16 17 18 19 20 16 H 0.000000 17 H 3.106303 0.000000 18 H 6.001685 5.446896 0.000000 19 H 5.728499 5.640737 1.791551 0.000000 20 H 5.482742 4.310854 3.502848 2.778733 0.000000 21 H 2.355390 3.266791 6.629818 5.919205 4.768846 22 H 7.582148 6.628014 2.409198 2.317267 3.087868 21 22 21 H 0.000000 22 H 7.513531 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255894 0.062026 -0.970946 2 6 0 -0.935180 1.070658 -0.859427 3 8 0 -0.268268 -1.250090 -0.621295 4 6 0 1.441607 0.344742 -0.052454 5 6 0 -2.070248 0.255505 -0.204858 6 8 0 -0.520880 2.210034 -0.153735 7 6 0 -1.534918 -1.188182 -0.135868 8 6 0 2.672991 -0.482696 -0.426782 9 8 0 1.036230 0.020155 1.259354 10 8 0 -2.359688 0.762090 1.082203 11 8 0 -2.138637 -2.144131 0.272966 12 8 0 3.689151 -0.065944 0.485215 13 1 0 0.595673 -0.003423 -2.010560 14 1 0 -1.259488 1.341674 -1.876324 15 1 0 1.701148 1.410560 -0.149870 16 1 0 -2.974709 0.244460 -0.832341 17 1 0 -1.300957 2.633336 0.235808 18 1 0 2.969350 -0.285935 -1.470360 19 1 0 2.440607 -1.551426 -0.317702 20 1 0 1.824773 0.119660 1.815272 21 1 0 -2.934855 0.112281 1.519000 22 1 0 4.454326 -0.650422 0.391421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5294818 0.6632981 0.5602664 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.4528945368 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.943387702 A.U. after 13 cycles Convg = 0.7257D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005883319 RMS 0.001424840 Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.56D-01 RLast= 7.58D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00242 0.00409 0.00559 0.00707 0.01343 Eigenvalues --- 0.01359 0.01403 0.01712 0.02195 0.03854 Eigenvalues --- 0.04290 0.04480 0.04740 0.05284 0.05501 Eigenvalues --- 0.05701 0.05776 0.05881 0.06139 0.06534 Eigenvalues --- 0.07303 0.07762 0.08370 0.10846 0.12057 Eigenvalues --- 0.13398 0.14568 0.15994 0.16004 0.16054 Eigenvalues --- 0.16158 0.16734 0.19299 0.19787 0.20517 Eigenvalues --- 0.22351 0.23354 0.25344 0.27005 0.27661 Eigenvalues --- 0.27985 0.28556 0.34140 0.34271 0.34368 Eigenvalues --- 0.34396 0.34593 0.34648 0.39176 0.41173 Eigenvalues --- 0.41495 0.41599 0.41815 0.49653 0.51189 Eigenvalues --- 0.51221 0.51347 0.51551 0.76753 0.97787 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78271 0.20736 0.53315 -0.52323 Cosine: 0.828 > 0.710 Length: 0.951 GDIIS step was calculated using 4 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.08678091 RMS(Int)= 0.00980539 Iteration 2 RMS(Cart)= 0.00993185 RMS(Int)= 0.00047591 Iteration 3 RMS(Cart)= 0.00027121 RMS(Int)= 0.00037888 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00037888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95694 -0.00054 -0.00205 0.01030 0.00805 2.96499 R2 2.75061 -0.00394 0.00068 0.02078 0.02120 2.77180 R3 2.88421 0.00324 -0.00688 0.02544 0.01856 2.90277 R4 2.07055 -0.00068 0.00002 -0.00312 -0.00309 2.06745 R5 2.91613 -0.00080 -0.00070 -0.00303 -0.00357 2.91256 R6 2.65089 0.00164 0.00013 -0.00600 -0.00587 2.64502 R7 2.08102 -0.00025 -0.00007 0.00105 0.00097 2.08199 R8 2.56605 -0.00588 0.00047 0.02215 0.02264 2.58869 R9 2.89139 -0.00094 -0.00267 0.00252 -0.00015 2.89124 R10 2.66614 0.00270 0.00044 -0.00014 0.00030 2.66644 R11 2.08112 -0.00119 0.00079 -0.00326 -0.00248 2.07864 R12 2.91261 -0.00464 0.00193 0.00970 0.01191 2.92453 R13 2.67042 0.00058 0.00079 -0.00438 -0.00358 2.66684 R14 2.08034 -0.00027 0.00012 0.00076 0.00088 2.08122 R15 1.83162 0.00099 -0.00088 0.00244 0.00155 1.83317 R16 2.27197 0.00353 -0.00099 -0.00422 -0.00522 2.26675 R17 2.69775 0.00008 0.00060 -0.00134 -0.00075 2.69700 R18 2.08350 -0.00030 0.00073 -0.00083 -0.00011 2.08339 R19 2.07705 -0.00043 0.00020 -0.00099 -0.00079 2.07626 R20 1.83288 0.00150 -0.00106 0.00331 0.00225 1.83513 R21 1.83592 0.00041 -0.00045 0.00030 -0.00014 1.83577 R22 1.82816 0.00092 -0.00058 0.00100 0.00042 1.82858 A1 1.86486 -0.00102 0.00341 -0.00500 -0.00302 1.86184 A2 2.01425 -0.00137 0.00085 0.00962 0.01063 2.02488 A3 1.92003 0.00127 -0.00207 0.00604 0.00407 1.92410 A4 1.87777 0.00265 -0.00268 -0.00167 -0.00337 1.87441 A5 1.86059 -0.00101 0.00273 -0.01824 -0.01542 1.84516 A6 1.91893 -0.00051 -0.00168 0.00620 0.00417 1.92310 A7 1.82309 -0.00090 -0.00048 -0.00176 -0.00341 1.81969 A8 1.91198 0.00222 -0.00661 0.02574 0.01978 1.93175 A9 1.89335 -0.00010 -0.00203 -0.00237 -0.00412 1.88923 A10 2.01850 -0.00172 0.00097 -0.00493 -0.00396 2.01454 A11 1.88082 0.00082 0.00016 -0.00592 -0.00538 1.87543 A12 1.93010 -0.00031 0.00744 -0.01043 -0.00337 1.92673 A13 1.96134 0.00110 -0.00225 -0.01213 -0.01631 1.94503 A14 1.95824 -0.00195 -0.00224 -0.00934 -0.01178 1.94647 A15 1.86890 0.00276 -0.00025 0.01810 0.01772 1.88663 A16 1.88507 0.00007 -0.00265 0.00596 0.00338 1.88845 A17 1.91165 0.00054 -0.00027 0.00183 0.00125 1.91291 A18 1.88816 0.00074 -0.00033 -0.00505 -0.00541 1.88275 A19 1.95262 -0.00225 0.00632 -0.01175 -0.00544 1.94718 A20 1.83206 -0.00069 0.00021 0.00562 0.00516 1.83722 A21 1.92584 0.00012 -0.00328 0.00275 -0.00078 1.92506 A22 1.94749 0.00005 0.00092 -0.00510 -0.00368 1.94381 A23 1.94567 0.00104 -0.00130 0.01748 0.01641 1.96208 A24 1.87704 -0.00027 0.00048 -0.01626 -0.01553 1.86150 A25 1.93313 -0.00026 0.00276 -0.00416 -0.00145 1.93167 A26 1.89569 -0.00228 -0.00162 0.00043 -0.00118 1.89451 A27 1.92910 0.00126 0.00054 -0.00448 -0.00485 1.92426 A28 2.15762 -0.00032 -0.00234 0.00340 0.00161 2.15923 A29 2.19639 -0.00094 0.00170 0.00084 0.00310 2.19949 A30 1.83247 0.00126 -0.00359 0.00385 0.00025 1.83272 A31 1.92984 0.00023 0.00270 -0.00318 -0.00045 1.92939 A32 1.90858 -0.00062 -0.00291 -0.00365 -0.00656 1.90202 A33 1.94040 0.00007 0.00372 0.00473 0.00843 1.94883 A34 1.95083 -0.00101 0.00017 -0.00260 -0.00253 1.94829 A35 1.90106 0.00008 -0.00009 0.00067 0.00052 1.90157 A36 1.85014 -0.00102 0.00061 -0.00253 -0.00193 1.84821 A37 1.86604 0.00025 0.00036 0.00880 0.00916 1.87520 A38 1.90148 -0.00126 0.00263 -0.00182 0.00081 1.90228 D1 0.15747 0.00115 -0.00804 0.08634 0.07881 0.23628 D2 2.32982 -0.00022 -0.01088 0.09369 0.08308 2.41290 D3 -1.84495 0.00069 -0.00712 0.09499 0.08836 -1.75658 D4 -1.92931 -0.00063 -0.00767 0.08610 0.07869 -1.85062 D5 0.24304 -0.00200 -0.01050 0.09345 0.08296 0.32600 D6 2.35146 -0.00109 -0.00675 0.09475 0.08824 2.43970 D7 2.17058 0.00005 -0.00421 0.06516 0.06106 2.23164 D8 -1.94026 -0.00131 -0.00705 0.07251 0.06532 -1.87493 D9 0.16816 -0.00041 -0.00329 0.07382 0.07061 0.23877 D10 -0.14866 -0.00168 0.01565 -0.12739 -0.11146 -0.26011 D11 2.02414 -0.00238 0.01705 -0.11977 -0.10245 1.92168 D12 -2.20126 -0.00215 0.01517 -0.12282 -0.10712 -2.30838 D13 -2.92355 -0.00055 0.04081 -0.07498 -0.03444 -2.95799 D14 1.26165 -0.00185 0.04345 -0.08348 -0.04043 1.22122 D15 -0.84405 -0.00075 0.03741 -0.08295 -0.04594 -0.88999 D16 1.27997 -0.00030 0.03827 -0.07346 -0.03483 1.24513 D17 -0.81801 -0.00160 0.04092 -0.08196 -0.04082 -0.85884 D18 -2.92371 -0.00051 0.03488 -0.08143 -0.04633 -2.97004 D19 -0.73969 -0.00031 0.03710 -0.05415 -0.01687 -0.75656 D20 -2.83767 -0.00161 0.03974 -0.06265 -0.02286 -2.86053 D21 1.33981 -0.00052 0.03370 -0.06212 -0.02837 1.31145 D22 -0.11363 -0.00048 -0.00114 -0.02323 -0.02423 -0.13785 D23 1.98465 0.00042 -0.00415 0.00228 -0.00200 1.98265 D24 -2.14154 0.00021 -0.00229 -0.00471 -0.00701 -2.14855 D25 -2.21625 -0.00163 0.00680 -0.05136 -0.04428 -2.26054 D26 -0.11798 -0.00074 0.00379 -0.02585 -0.02205 -0.14003 D27 2.03902 -0.00094 0.00565 -0.03284 -0.02707 2.01195 D28 1.89760 -0.00066 -0.00361 -0.02934 -0.03282 1.86478 D29 -2.28731 0.00024 -0.00662 -0.00383 -0.01059 -2.29790 D30 -0.13032 0.00003 -0.00476 -0.01082 -0.01560 -0.14592 D31 -2.72306 0.00251 -0.03385 0.27970 0.24627 -2.47679 D32 -0.66935 0.00185 -0.03844 0.29297 0.25376 -0.41559 D33 1.47414 0.00141 -0.03227 0.27281 0.24090 1.71504 D34 0.07490 0.00142 -0.01675 0.11521 0.09770 0.17260 D35 -3.07870 0.00147 -0.00435 0.09417 0.08897 -2.98973 D36 3.10509 -0.00002 0.02764 0.08768 0.11532 -3.06277 D37 1.01074 -0.00097 0.02389 0.08145 0.10536 1.11610 D38 -1.08244 -0.00082 0.02419 0.08491 0.10915 -0.97329 D39 -1.10512 0.00255 0.02522 0.10563 0.13084 -0.97428 D40 3.08371 0.00161 0.02147 0.09941 0.12089 -3.07858 D41 0.99053 0.00175 0.02177 0.10287 0.12467 1.11520 D42 1.02741 0.00058 0.03243 0.08921 0.12159 1.14900 D43 -1.06694 -0.00036 0.02868 0.08299 0.11164 -0.95531 D44 3.12306 -0.00021 0.02898 0.08645 0.11542 -3.04471 D45 3.04480 -0.00033 0.01837 -0.12115 -0.10261 2.94218 D46 0.91732 0.00004 0.02198 -0.12193 -0.09994 0.81738 D47 -1.17620 0.00020 0.01894 -0.10930 -0.09054 -1.26673 D48 0.03146 -0.00040 0.01101 -0.05323 -0.04278 -0.01131 D49 -3.09780 -0.00046 -0.00168 -0.03164 -0.03378 -3.13157 D50 -2.05361 -0.00068 0.01554 -0.06916 -0.05393 -2.10753 D51 1.10032 -0.00074 0.00285 -0.04757 -0.04493 1.05540 D52 2.10735 -0.00083 0.01249 -0.06405 -0.05183 2.05552 D53 -1.02191 -0.00088 -0.00019 -0.04247 -0.04283 -1.06474 D54 -2.93693 0.00036 -0.00830 0.07814 0.07024 -2.86669 D55 -0.90839 0.00022 -0.01070 0.09739 0.08628 -0.82211 D56 1.18096 0.00039 -0.00915 0.08564 0.07651 1.25747 D57 2.98889 -0.00099 0.00676 -0.08673 -0.07998 2.90891 D58 -1.20697 0.00008 0.00992 -0.08573 -0.07588 -1.28286 D59 0.92153 -0.00047 0.01226 -0.08333 -0.07099 0.85054 Item Value Threshold Converged? Maximum Force 0.005883 0.002500 NO RMS Force 0.001425 0.001667 YES Maximum Displacement 0.478517 0.010000 NO RMS Displacement 0.087779 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569004 0.000000 3 O 1.466775 2.435973 0.000000 4 C 1.536081 2.633564 2.420366 0.000000 5 C 2.455324 1.541260 2.395677 3.486129 0.000000 6 O 2.443788 1.399686 3.550461 2.772588 2.487361 7 C 2.344572 2.454896 1.369876 3.308866 1.547592 8 C 2.534741 3.964833 3.023431 1.529978 4.768129 9 O 2.386831 3.095303 2.669647 1.411019 3.391738 10 O 3.393981 2.424069 3.409068 3.942326 1.411231 11 O 3.488125 3.620239 2.267048 4.304760 2.453014 12 O 3.733177 4.978853 4.212926 2.347026 5.734879 13 H 1.094049 2.201495 2.053761 2.171701 3.253168 14 H 2.181289 1.101743 3.010603 3.450029 2.146622 15 H 2.150570 2.796284 3.362609 1.099971 3.940374 16 H 3.239209 2.196722 3.080969 4.466856 1.101334 17 H 3.200614 1.940093 4.067797 3.525678 2.461244 18 H 2.822186 4.225669 3.524776 2.177221 5.251334 19 H 2.730869 4.259465 2.654047 2.154372 4.774830 20 H 3.212120 4.004221 3.499857 1.919523 4.352348 21 H 4.019223 3.245276 3.694315 4.552821 1.938322 22 H 4.458285 5.810224 4.764323 3.197605 6.512035 6 7 8 9 10 6 O 0.000000 7 C 3.567863 0.000000 8 C 4.244004 4.216937 0.000000 9 O 3.113552 3.110590 2.404222 0.000000 10 O 2.638622 2.460179 5.348934 3.414773 0.000000 11 O 4.675485 1.199511 5.046876 3.866386 3.030912 12 O 4.937880 5.245327 1.427191 2.690559 6.030135 13 H 3.088078 3.109098 2.660804 3.321297 4.353493 14 H 2.060994 3.072084 4.604183 4.129142 3.206485 15 H 2.443892 4.132171 2.140985 2.083718 4.261310 16 H 3.197904 2.141273 5.680766 4.480650 2.074151 17 H 0.970074 3.763015 5.043767 3.536811 2.162993 18 H 4.526944 4.810931 1.102485 3.359335 5.991734 19 H 4.813860 3.887589 1.098711 2.683972 5.449055 20 H 3.850864 4.017939 2.430018 0.971110 4.258530 21 H 3.595087 2.521250 5.850376 3.833685 0.971450 22 H 5.867206 5.861602 1.967768 3.503226 6.862219 11 12 13 14 15 11 O 0.000000 12 O 5.984617 0.000000 13 H 4.198502 4.006467 0.000000 14 H 4.183062 5.737685 2.305820 0.000000 15 H 5.202936 2.611398 2.586647 3.512796 0.000000 16 H 2.767719 6.741197 3.802189 2.278250 4.882277 17 H 4.741106 5.646290 3.941429 2.561739 3.259541 18 H 5.721348 2.100915 2.512962 4.632303 2.448788 19 H 4.525203 2.097620 2.862739 4.884070 3.048074 20 H 4.669032 2.170498 4.025360 5.018959 2.382943 21 H 2.681569 6.500268 4.991326 3.987637 5.013573 22 H 6.500721 0.967645 4.617354 6.525959 3.537110 16 17 18 19 20 16 H 0.000000 17 H 3.076598 0.000000 18 H 6.053188 5.427200 0.000000 19 H 5.629271 5.549858 1.791495 0.000000 20 H 5.445379 4.265698 3.447098 2.794298 0.000000 21 H 2.388596 3.120340 6.577641 5.797686 4.627561 22 H 7.493331 6.587322 2.443952 2.292939 2.942248 21 22 21 H 0.000000 22 H 7.269782 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245438 0.152893 -1.007844 2 6 0 -1.003060 1.087976 -0.838589 3 8 0 -0.218980 -1.217212 -0.765864 4 6 0 1.418644 0.415712 -0.051781 5 6 0 -2.058658 0.192847 -0.160400 6 8 0 -0.659427 2.249193 -0.136725 7 6 0 -1.449764 -1.229922 -0.164557 8 6 0 2.666693 -0.366101 -0.466477 9 8 0 1.023633 0.023718 1.244862 10 8 0 -2.330143 0.658282 1.143915 11 8 0 -1.969197 -2.220794 0.268094 12 8 0 3.622606 -0.108621 0.561536 13 1 0 0.592803 0.169279 -2.045155 14 1 0 -1.381296 1.343256 -1.841390 15 1 0 1.662343 1.487537 -0.093483 16 1 0 -2.983915 0.141978 -0.755588 17 1 0 -1.393359 2.481557 0.453525 18 1 0 3.026798 -0.026005 -1.451430 19 1 0 2.415453 -1.433951 -0.527634 20 1 0 1.832774 0.027202 1.781829 21 1 0 -2.791144 -0.053933 1.617142 22 1 0 4.355851 -0.733874 0.473522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4760993 0.6779179 0.5722108 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.9240393351 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.946006269 A.U. after 13 cycles Convg = 0.6054D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012133421 RMS 0.002083148 Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 7.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00333 0.00527 0.00669 0.01345 Eigenvalues --- 0.01365 0.01387 0.01720 0.02217 0.03834 Eigenvalues --- 0.04228 0.04534 0.04730 0.05351 0.05424 Eigenvalues --- 0.05756 0.05913 0.06085 0.06261 0.06502 Eigenvalues --- 0.07633 0.07884 0.08488 0.10883 0.11813 Eigenvalues --- 0.13407 0.14587 0.15988 0.16000 0.16028 Eigenvalues --- 0.16112 0.16619 0.19238 0.19583 0.20843 Eigenvalues --- 0.22376 0.23481 0.25331 0.27201 0.27783 Eigenvalues --- 0.28370 0.31839 0.34207 0.34292 0.34380 Eigenvalues --- 0.34564 0.34647 0.34750 0.39896 0.41217 Eigenvalues --- 0.41496 0.41799 0.42237 0.51138 0.51215 Eigenvalues --- 0.51341 0.51446 0.53794 0.78714 0.97767 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.629 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.36062 -1.36062 Cosine: 0.629 > 0.500 Length: 1.592 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.10122451 RMS(Int)= 0.03599882 Iteration 2 RMS(Cart)= 0.03100730 RMS(Int)= 0.00485676 Iteration 3 RMS(Cart)= 0.00467975 RMS(Int)= 0.00096508 Iteration 4 RMS(Cart)= 0.00007395 RMS(Int)= 0.00096172 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96499 -0.00454 0.00346 -0.00008 0.00287 2.96786 R2 2.77180 -0.00823 0.00911 0.01213 0.02023 2.79204 R3 2.90277 -0.00425 0.00798 0.00109 0.00907 2.91184 R4 2.06745 0.00003 -0.00133 -0.00210 -0.00343 2.06403 R5 2.91256 -0.00064 -0.00154 -0.00114 -0.00193 2.91063 R6 2.64502 0.00275 -0.00252 -0.00209 -0.00462 2.64041 R7 2.08199 -0.00091 0.00042 -0.00072 -0.00030 2.08169 R8 2.58869 -0.01213 0.00974 0.01330 0.02285 2.61154 R9 2.89124 0.00082 -0.00007 0.00211 0.00205 2.89329 R10 2.66644 0.00053 0.00013 -0.00066 -0.00053 2.66591 R11 2.07864 0.00022 -0.00106 -0.00026 -0.00133 2.07732 R12 2.92453 -0.00762 0.00512 0.00266 0.00868 2.93321 R13 2.66684 0.00077 -0.00154 -0.00228 -0.00382 2.66302 R14 2.08122 -0.00036 0.00038 0.00039 0.00077 2.08199 R15 1.83317 0.00093 0.00067 0.00200 0.00267 1.83584 R16 2.26675 0.00577 -0.00224 -0.00187 -0.00412 2.26263 R17 2.69700 0.00044 -0.00032 0.00034 0.00002 2.69702 R18 2.08339 -0.00077 -0.00005 -0.00112 -0.00117 2.08223 R19 2.07626 -0.00015 -0.00034 -0.00073 -0.00107 2.07519 R20 1.83513 0.00089 0.00097 0.00208 0.00304 1.83817 R21 1.83577 0.00029 -0.00006 -0.00013 -0.00019 1.83558 R22 1.82858 0.00050 0.00018 0.00027 0.00045 1.82903 A1 1.86184 -0.00109 -0.00130 -0.00586 -0.01048 1.85136 A2 2.02488 -0.00381 0.00457 -0.00150 0.00384 2.02871 A3 1.92410 0.00232 0.00175 0.00893 0.01139 1.93549 A4 1.87441 0.00331 -0.00145 0.00057 0.00103 1.87544 A5 1.84516 -0.00033 -0.00663 -0.00227 -0.00836 1.83681 A6 1.92310 -0.00011 0.00179 -0.00049 0.00044 1.92354 A7 1.81969 -0.00132 -0.00146 -0.00449 -0.00896 1.81072 A8 1.93175 0.00116 0.00850 0.01720 0.02698 1.95874 A9 1.88923 0.00021 -0.00177 -0.00518 -0.00640 1.88284 A10 2.01454 -0.00072 -0.00170 -0.00754 -0.00844 2.00611 A11 1.87543 0.00089 -0.00231 0.00128 -0.00023 1.87520 A12 1.92673 -0.00023 -0.00145 -0.00176 -0.00388 1.92285 A13 1.94503 0.00244 -0.00701 -0.01622 -0.02952 1.91551 A14 1.94647 -0.00035 -0.00506 -0.01349 -0.01857 1.92789 A15 1.88663 -0.00028 0.00762 0.00829 0.01594 1.90257 A16 1.88845 -0.00056 0.00145 -0.00437 -0.00298 1.88547 A17 1.91291 0.00119 0.00054 0.00240 0.00304 1.91595 A18 1.88275 0.00118 -0.00233 0.00714 0.00473 1.88748 A19 1.94718 -0.00122 -0.00234 -0.00038 -0.00276 1.94442 A20 1.83722 -0.00199 0.00222 0.00165 0.00216 1.83938 A21 1.92506 0.00094 -0.00033 -0.00263 -0.00296 1.92209 A22 1.94381 0.00013 -0.00158 -0.00185 -0.00270 1.94111 A23 1.96208 0.00041 0.00706 0.01160 0.01917 1.98126 A24 1.86150 0.00092 -0.00668 -0.00776 -0.01391 1.84759 A25 1.93167 -0.00047 -0.00063 -0.00091 -0.00178 1.92990 A26 1.89451 -0.00302 -0.00051 -0.01089 -0.01140 1.88311 A27 1.92426 0.00178 -0.00208 -0.00469 -0.00975 1.91451 A28 2.15923 -0.00052 0.00069 0.00168 0.00375 2.16298 A29 2.19949 -0.00126 0.00133 0.00275 0.00552 2.20502 A30 1.83272 0.00224 0.00011 0.00384 0.00395 1.83667 A31 1.92939 -0.00027 -0.00019 -0.00297 -0.00317 1.92622 A32 1.90202 0.00050 -0.00282 0.00053 -0.00230 1.89972 A33 1.94883 -0.00126 0.00362 -0.00072 0.00290 1.95173 A34 1.94829 -0.00117 -0.00109 -0.00089 -0.00198 1.94632 A35 1.90157 0.00005 0.00022 0.00024 0.00045 1.90203 A36 1.84821 -0.00228 -0.00083 -0.00910 -0.00993 1.83828 A37 1.87520 0.00024 0.00394 0.00907 0.01300 1.88820 A38 1.90228 -0.00112 0.00035 -0.00060 -0.00025 1.90203 D1 0.23628 0.00021 0.03389 0.07876 0.11331 0.34959 D2 2.41290 -0.00083 0.03572 0.07658 0.11271 2.52561 D3 -1.75658 -0.00027 0.03799 0.08164 0.12044 -1.63615 D4 -1.85062 -0.00084 0.03384 0.08326 0.11728 -1.73334 D5 0.32600 -0.00189 0.03567 0.08108 0.11669 0.44268 D6 2.43970 -0.00132 0.03794 0.08614 0.12441 2.56411 D7 2.23164 0.00038 0.02625 0.07735 0.10338 2.33502 D8 -1.87493 -0.00066 0.02809 0.07517 0.10279 -1.77214 D9 0.23877 -0.00010 0.03036 0.08023 0.11051 0.34928 D10 -0.26011 -0.00085 -0.04792 -0.11539 -0.16268 -0.42279 D11 1.92168 -0.00414 -0.04405 -0.12034 -0.16366 1.75802 D12 -2.30838 -0.00284 -0.04606 -0.12176 -0.16684 -2.47522 D13 -2.95799 -0.00126 -0.01481 -0.06069 -0.07672 -3.03471 D14 1.22122 -0.00233 -0.01738 -0.06079 -0.07929 1.14193 D15 -0.88999 -0.00038 -0.01975 -0.06262 -0.08352 -0.97351 D16 1.24513 0.00011 -0.01498 -0.05265 -0.06648 1.17865 D17 -0.85884 -0.00096 -0.01755 -0.05276 -0.06905 -0.92789 D18 -2.97004 0.00099 -0.01992 -0.05458 -0.07328 -3.04333 D19 -0.75656 -0.00125 -0.00725 -0.05003 -0.05739 -0.81395 D20 -2.86053 -0.00233 -0.00983 -0.05013 -0.05996 -2.92050 D21 1.31145 -0.00037 -0.01220 -0.05196 -0.06419 1.24725 D22 -0.13785 -0.00015 -0.01042 -0.02055 -0.03071 -0.16856 D23 1.98265 -0.00034 -0.00086 -0.00709 -0.00800 1.97465 D24 -2.14855 -0.00018 -0.00301 -0.01142 -0.01424 -2.16279 D25 -2.26054 -0.00024 -0.01904 -0.03446 -0.05314 -2.31368 D26 -0.14003 -0.00044 -0.00948 -0.02101 -0.03044 -0.17046 D27 2.01195 -0.00028 -0.01164 -0.02534 -0.03667 1.97528 D28 1.86478 -0.00014 -0.01411 -0.02793 -0.04213 1.82265 D29 -2.29790 -0.00034 -0.00455 -0.01448 -0.01942 -2.31732 D30 -0.14592 -0.00018 -0.00671 -0.01881 -0.02566 -0.17158 D31 -2.47679 0.00312 0.10589 0.30950 0.41663 -2.06016 D32 -0.41559 0.00178 0.10911 0.31125 0.41910 0.00350 D33 1.71504 0.00226 0.10358 0.30601 0.40962 2.12466 D34 0.17260 0.00078 0.04201 0.10393 0.14465 0.31725 D35 -2.98973 0.00083 0.03825 0.09087 0.12785 -2.86188 D36 -3.06277 -0.00037 0.04958 -0.00733 0.04225 -3.02052 D37 1.11610 -0.00006 0.04530 -0.00717 0.03814 1.15424 D38 -0.97329 -0.00026 0.04693 -0.00599 0.04094 -0.93236 D39 -0.97428 -0.00017 0.05626 -0.00396 0.05229 -0.92199 D40 -3.07858 0.00015 0.05198 -0.00380 0.04818 -3.03040 D41 1.11520 -0.00006 0.05361 -0.00263 0.05098 1.16618 D42 1.14900 -0.00022 0.05228 0.00141 0.05369 1.20269 D43 -0.95531 0.00010 0.04800 0.00158 0.04958 -0.90572 D44 -3.04471 -0.00011 0.04963 0.00275 0.05238 -2.99233 D45 2.94218 0.00028 -0.04412 -0.11359 -0.15767 2.78451 D46 0.81738 0.00016 -0.04297 -0.10371 -0.14672 0.67066 D47 -1.26673 -0.00131 -0.03893 -0.11394 -0.15287 -1.41960 D48 -0.01131 -0.00009 -0.01839 -0.04934 -0.06840 -0.07971 D49 -3.13157 -0.00015 -0.01452 -0.03589 -0.05106 3.10055 D50 -2.10753 -0.00020 -0.02319 -0.05362 -0.07702 -2.18456 D51 1.05540 -0.00026 -0.01932 -0.04017 -0.05969 0.99571 D52 2.05552 -0.00048 -0.02229 -0.05432 -0.07695 1.97857 D53 -1.06474 -0.00054 -0.01842 -0.04087 -0.05962 -1.12436 D54 -2.86669 0.00095 0.03020 0.07618 0.10718 -2.75951 D55 -0.82211 -0.00067 0.03710 0.08380 0.12011 -0.70200 D56 1.25747 0.00045 0.03290 0.08102 0.11391 1.37137 D57 2.90891 0.00005 -0.03439 -0.07173 -0.10613 2.80279 D58 -1.28286 0.00042 -0.03263 -0.07333 -0.10595 -1.38881 D59 0.85054 -0.00127 -0.03052 -0.07418 -0.10470 0.74584 Item Value Threshold Converged? Maximum Force 0.012133 0.002500 NO RMS Force 0.002083 0.001667 NO Maximum Displacement 0.498237 0.010000 NO RMS Displacement 0.110168 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570525 0.000000 3 O 1.477482 2.436090 0.000000 4 C 1.540882 2.642070 2.433727 0.000000 5 C 2.447148 1.540239 2.401005 3.416199 0.000000 6 O 2.465571 1.397243 3.602368 2.842960 2.477833 7 C 2.339393 2.459767 1.381968 3.218113 1.552186 8 C 2.523449 3.966821 2.974141 1.531061 4.681264 9 O 2.404285 3.076063 2.735406 1.410739 3.266969 10 O 3.378845 2.419098 3.457850 3.844482 1.409209 11 O 3.475119 3.623350 2.278294 4.168312 2.458733 12 O 3.728793 4.992782 4.163654 2.351456 5.621440 13 H 1.092235 2.209786 2.055335 2.174893 3.286808 14 H 2.177681 1.101583 2.946419 3.484982 2.145440 15 H 2.152024 2.837879 3.378437 1.099269 3.910666 16 H 3.236799 2.194182 3.047527 4.414012 1.101743 17 H 3.078186 1.931378 3.964286 3.306768 2.392297 18 H 2.821752 4.254907 3.482540 2.175405 5.215173 19 H 2.693288 4.216212 2.561612 2.153205 4.648950 20 H 3.204876 4.014212 3.480964 1.913571 4.227468 21 H 3.963984 3.232338 3.706901 4.362542 1.945204 22 H 4.432100 5.798393 4.655333 3.188781 6.348454 6 7 8 9 10 6 O 0.000000 7 C 3.587218 0.000000 8 C 4.315349 4.081065 0.000000 9 O 3.171823 2.988619 2.407473 0.000000 10 O 2.624257 2.478063 5.235853 3.256276 0.000000 11 O 4.682237 1.197331 4.848198 3.674913 3.036292 12 O 5.049580 5.064927 1.427201 2.670189 5.878235 13 H 3.071701 3.152344 2.666158 3.339298 4.358638 14 H 2.056031 3.055634 4.635304 4.119581 3.208029 15 H 2.545279 4.075930 2.144947 2.081017 4.192268 16 H 3.174239 2.134893 5.609877 4.358353 2.071466 17 H 0.971484 3.632463 4.835615 3.216281 2.013756 18 H 4.594112 4.729676 1.101867 3.357970 5.917024 19 H 4.849624 3.712467 1.098143 2.709326 5.321198 20 H 3.994476 3.828810 2.369831 0.972720 4.122181 21 H 3.567349 2.511683 5.627018 3.550726 0.971349 22 H 5.965042 5.611504 1.967782 3.446164 6.658467 11 12 13 14 15 11 O 0.000000 12 O 5.702373 0.000000 13 H 4.248715 4.016948 0.000000 14 H 4.178264 5.792081 2.326375 0.000000 15 H 5.100549 2.647166 2.561746 3.600907 0.000000 16 H 2.781799 6.642440 3.859786 2.276236 4.878698 17 H 4.582570 5.419536 3.861377 2.690274 3.102377 18 H 5.592727 2.102461 2.527711 4.708143 2.433050 19 H 4.290963 2.095813 2.849790 4.842143 3.046790 20 H 4.370854 2.097788 4.012237 5.039347 2.432957 21 H 2.662786 6.199801 4.975855 4.000476 4.858355 22 H 6.125943 0.967882 4.628271 6.558521 3.578899 16 17 18 19 20 16 H 0.000000 17 H 3.103415 0.000000 18 H 6.047590 5.278106 0.000000 19 H 5.501110 5.311974 1.790820 0.000000 20 H 5.316872 4.025091 3.392068 2.728421 0.000000 21 H 2.438554 2.947591 6.411506 5.564304 4.326646 22 H 7.340717 6.338780 2.484877 2.260002 2.810545 21 22 21 H 0.000000 22 H 6.900125 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226657 -0.269612 -1.048313 2 6 0 1.087532 -1.096909 -0.813716 3 8 0 0.164426 1.152590 -0.962592 4 6 0 -1.365161 -0.497751 -0.035358 5 6 0 2.026963 -0.099790 -0.109757 6 8 0 0.848857 -2.279634 -0.109101 7 6 0 1.314613 1.275885 -0.206479 8 6 0 -2.627086 0.252025 -0.470706 9 8 0 -0.950829 -0.038823 1.232673 10 8 0 2.270377 -0.515095 1.214683 11 8 0 1.702081 2.309624 0.257045 12 8 0 -3.544155 0.103368 0.612709 13 1 0 -0.595538 -0.405045 -2.067412 14 1 0 1.524967 -1.323436 -1.799018 15 1 0 -1.594563 -1.572673 -0.017744 16 1 0 2.974450 0.012396 -0.660685 17 1 0 1.343739 -2.234814 0.725683 18 1 0 -3.024181 -0.175930 -1.405201 19 1 0 -2.372230 1.306549 -0.640838 20 1 0 -1.771467 0.105965 1.734444 21 1 0 2.552446 0.259587 1.728322 22 1 0 -4.224897 0.788066 0.545082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4187038 0.7054030 0.5950258 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.2508353846 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.949875042 A.U. after 16 cycles Convg = 0.3026D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016252103 RMS 0.002789005 Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00348 0.00538 0.00667 0.01349 Eigenvalues --- 0.01378 0.01444 0.01818 0.02243 0.03785 Eigenvalues --- 0.04255 0.04633 0.04768 0.05352 0.05732 Eigenvalues --- 0.05800 0.05940 0.06052 0.06245 0.06490 Eigenvalues --- 0.07609 0.07809 0.08519 0.10888 0.11641 Eigenvalues --- 0.13422 0.14656 0.15934 0.16006 0.16085 Eigenvalues --- 0.16229 0.16479 0.19064 0.19619 0.21274 Eigenvalues --- 0.22360 0.23584 0.25314 0.27153 0.27948 Eigenvalues --- 0.28366 0.32118 0.34211 0.34362 0.34391 Eigenvalues --- 0.34595 0.34647 0.34949 0.40297 0.41135 Eigenvalues --- 0.41517 0.41877 0.42226 0.51118 0.51205 Eigenvalues --- 0.51323 0.51478 0.55447 0.79158 0.97711 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.270 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07054823 RMS(Int)= 0.01816199 Iteration 2 RMS(Cart)= 0.01794396 RMS(Int)= 0.00110041 Iteration 3 RMS(Cart)= 0.00100705 RMS(Int)= 0.00029550 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00029550 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029550 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96786 -0.00602 0.00000 -0.00655 -0.00668 2.96119 R2 2.79204 -0.01161 0.00000 -0.01108 -0.01134 2.78070 R3 2.91184 -0.00778 0.00000 -0.00885 -0.00885 2.90300 R4 2.06403 0.00079 0.00000 -0.00037 -0.00037 2.06365 R5 2.91063 0.00049 0.00000 0.00697 0.00718 2.91781 R6 2.64041 0.00234 0.00000 0.00361 0.00361 2.64402 R7 2.08169 -0.00238 0.00000 -0.00638 -0.00638 2.07531 R8 2.61154 -0.01625 0.00000 -0.00929 -0.00936 2.60218 R9 2.89329 0.00116 0.00000 0.00111 0.00111 2.89440 R10 2.66591 0.00076 0.00000 0.00588 0.00588 2.67179 R11 2.07732 0.00089 0.00000 0.00017 0.00017 2.07749 R12 2.93321 -0.00980 0.00000 -0.01860 -0.01837 2.91483 R13 2.66302 0.00111 0.00000 0.00130 0.00130 2.66432 R14 2.08199 -0.00059 0.00000 -0.00142 -0.00142 2.08057 R15 1.83584 0.00205 0.00000 0.00605 0.00605 1.84189 R16 2.26263 0.00704 0.00000 0.00611 0.00611 2.26874 R17 2.69702 0.00129 0.00000 0.00325 0.00325 2.70026 R18 2.08223 -0.00087 0.00000 -0.00256 -0.00256 2.07967 R19 2.07519 -0.00026 0.00000 -0.00225 -0.00225 2.07294 R20 1.83817 0.00065 0.00000 0.00383 0.00383 1.84201 R21 1.83558 0.00008 0.00000 0.00037 0.00037 1.83596 R22 1.82903 0.00025 0.00000 0.00133 0.00133 1.83037 A1 1.85136 -0.00090 0.00000 -0.01162 -0.01238 1.83898 A2 2.02871 -0.00557 0.00000 -0.01574 -0.01551 2.01320 A3 1.93549 0.00289 0.00000 0.01437 0.01452 1.95001 A4 1.87544 0.00352 0.00000 0.02340 0.02376 1.89920 A5 1.83681 0.00019 0.00000 0.00359 0.00389 1.84070 A6 1.92354 0.00038 0.00000 -0.01153 -0.01177 1.91177 A7 1.81072 -0.00194 0.00000 -0.00731 -0.00810 1.80262 A8 1.95874 0.00094 0.00000 0.03259 0.03296 1.99169 A9 1.88284 0.00088 0.00000 -0.00187 -0.00158 1.88125 A10 2.00611 0.00050 0.00000 -0.01694 -0.01657 1.98953 A11 1.87520 0.00095 0.00000 0.01758 0.01763 1.89283 A12 1.92285 -0.00127 0.00000 -0.02256 -0.02274 1.90011 A13 1.91551 0.00345 0.00000 -0.01256 -0.01464 1.90087 A14 1.92789 0.00246 0.00000 -0.00327 -0.00331 1.92458 A15 1.90257 -0.00272 0.00000 0.01061 0.01060 1.91317 A16 1.88547 -0.00083 0.00000 -0.01112 -0.01109 1.87437 A17 1.91595 0.00113 0.00000 0.00616 0.00614 1.92209 A18 1.88748 0.00055 0.00000 0.01195 0.01196 1.89944 A19 1.94442 -0.00053 0.00000 -0.01477 -0.01477 1.92965 A20 1.83938 -0.00290 0.00000 -0.00580 -0.00640 1.83298 A21 1.92209 0.00195 0.00000 -0.00280 -0.00260 1.91949 A22 1.94111 0.00024 0.00000 0.00493 0.00505 1.94616 A23 1.98126 -0.00056 0.00000 -0.00143 -0.00125 1.98000 A24 1.84759 0.00176 0.00000 0.00739 0.00755 1.85514 A25 1.92990 -0.00059 0.00000 -0.00189 -0.00199 1.92791 A26 1.88311 -0.00407 0.00000 -0.03349 -0.03349 1.84962 A27 1.91451 0.00253 0.00000 -0.00247 -0.00352 1.91099 A28 2.16298 -0.00093 0.00000 0.00206 0.00252 2.16550 A29 2.20502 -0.00159 0.00000 -0.00017 0.00029 2.20531 A30 1.83667 0.00276 0.00000 0.01239 0.01238 1.84905 A31 1.92622 -0.00027 0.00000 -0.00003 -0.00004 1.92618 A32 1.89972 0.00068 0.00000 0.00006 0.00008 1.89980 A33 1.95173 -0.00168 0.00000 -0.00249 -0.00253 1.94920 A34 1.94632 -0.00141 0.00000 -0.00840 -0.00842 1.93790 A35 1.90203 0.00004 0.00000 -0.00110 -0.00112 1.90091 A36 1.83828 -0.00127 0.00000 -0.00932 -0.00932 1.82896 A37 1.88820 -0.00028 0.00000 0.00409 0.00409 1.89229 A38 1.90203 -0.00099 0.00000 -0.00761 -0.00761 1.89442 D1 0.34959 -0.00096 0.00000 0.05365 0.05362 0.40321 D2 2.52561 -0.00109 0.00000 0.04691 0.04690 2.57251 D3 -1.63615 -0.00149 0.00000 0.03796 0.03813 -1.59802 D4 -1.73334 -0.00139 0.00000 0.04196 0.04180 -1.69153 D5 0.44268 -0.00152 0.00000 0.03522 0.03509 0.47777 D6 2.56411 -0.00193 0.00000 0.02627 0.02631 2.59042 D7 2.33502 0.00018 0.00000 0.05848 0.05835 2.39337 D8 -1.77214 0.00004 0.00000 0.05174 0.05163 -1.72051 D9 0.34928 -0.00036 0.00000 0.04279 0.04285 0.39214 D10 -0.42279 0.00004 0.00000 -0.09292 -0.09267 -0.51546 D11 1.75802 -0.00512 0.00000 -0.10515 -0.10505 1.65297 D12 -2.47522 -0.00293 0.00000 -0.10561 -0.10528 -2.58050 D13 -3.03471 -0.00153 0.00000 -0.06556 -0.06600 -3.10071 D14 1.14193 -0.00272 0.00000 -0.07790 -0.07834 1.06359 D15 -0.97351 0.00003 0.00000 -0.05960 -0.06002 -1.03353 D16 1.17865 0.00053 0.00000 -0.05797 -0.05760 1.12105 D17 -0.92789 -0.00066 0.00000 -0.07032 -0.06995 -0.99784 D18 -3.04333 0.00209 0.00000 -0.05201 -0.05162 -3.09495 D19 -0.81395 -0.00181 0.00000 -0.06907 -0.06902 -0.88297 D20 -2.92050 -0.00300 0.00000 -0.08142 -0.08137 -3.00186 D21 1.24725 -0.00025 0.00000 -0.06311 -0.06304 1.18421 D22 -0.16856 0.00017 0.00000 -0.00194 -0.00194 -0.17050 D23 1.97465 -0.00119 0.00000 -0.00880 -0.00878 1.96587 D24 -2.16279 -0.00041 0.00000 -0.00978 -0.00968 -2.17247 D25 -2.31368 0.00007 0.00000 -0.02750 -0.02755 -2.34122 D26 -0.17046 -0.00129 0.00000 -0.03436 -0.03439 -0.20485 D27 1.97528 -0.00051 0.00000 -0.03534 -0.03528 1.94000 D28 1.82265 0.00066 0.00000 -0.00018 -0.00027 1.82238 D29 -2.31732 -0.00070 0.00000 -0.00704 -0.00711 -2.32443 D30 -0.17158 0.00008 0.00000 -0.00802 -0.00801 -0.17958 D31 -2.06016 0.00326 0.00000 0.30372 0.30401 -1.75615 D32 0.00350 0.00178 0.00000 0.30638 0.30584 0.30934 D33 2.12466 0.00240 0.00000 0.29997 0.30022 2.42488 D34 0.31725 0.00018 0.00000 0.09384 0.09377 0.41102 D35 -2.86188 0.00025 0.00000 0.07786 0.07781 -2.78408 D36 -3.02052 0.00028 0.00000 0.02055 0.02055 -2.99998 D37 1.15424 0.00079 0.00000 0.01618 0.01617 1.17041 D38 -0.93236 0.00048 0.00000 0.01752 0.01751 -0.91484 D39 -0.92199 -0.00081 0.00000 0.03560 0.03559 -0.88640 D40 -3.03040 -0.00030 0.00000 0.03123 0.03121 -2.99920 D41 1.16618 -0.00061 0.00000 0.03256 0.03256 1.19874 D42 1.20269 -0.00044 0.00000 0.02873 0.02876 1.23145 D43 -0.90572 0.00007 0.00000 0.02437 0.02438 -0.88135 D44 -2.99233 -0.00024 0.00000 0.02570 0.02572 -2.96660 D45 2.78451 0.00183 0.00000 -0.04875 -0.04872 2.73579 D46 0.67066 -0.00019 0.00000 -0.05520 -0.05526 0.61540 D47 -1.41960 -0.00127 0.00000 -0.06475 -0.06472 -1.48432 D48 -0.07971 0.00041 0.00000 -0.05527 -0.05521 -0.13492 D49 3.10055 0.00032 0.00000 -0.03887 -0.03885 3.06170 D50 -2.18456 0.00028 0.00000 -0.04711 -0.04705 -2.23161 D51 0.99571 0.00018 0.00000 -0.03071 -0.03069 0.96502 D52 1.97857 0.00015 0.00000 -0.04896 -0.04899 1.92957 D53 -1.12436 0.00005 0.00000 -0.03256 -0.03263 -1.15698 D54 -2.75951 0.00204 0.00000 0.09754 0.09777 -2.66174 D55 -0.70200 -0.00066 0.00000 0.08735 0.08711 -0.61489 D56 1.37137 0.00079 0.00000 0.09452 0.09452 1.46590 D57 2.80279 0.00042 0.00000 -0.05041 -0.05042 2.75236 D58 -1.38881 0.00088 0.00000 -0.04414 -0.04416 -1.43297 D59 0.74584 -0.00129 0.00000 -0.05344 -0.05341 0.69243 Item Value Threshold Converged? Maximum Force 0.016252 0.002500 NO RMS Force 0.002789 0.001667 NO Maximum Displacement 0.391194 0.010000 NO RMS Displacement 0.077725 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566992 0.000000 3 O 1.471482 2.417171 0.000000 4 C 1.536200 2.622311 2.446081 0.000000 5 C 2.439532 1.544039 2.385956 3.367721 0.000000 6 O 2.490923 1.399155 3.618087 2.868609 2.469519 7 C 2.318379 2.449046 1.377016 3.153752 1.542464 8 C 2.517185 3.953575 2.953523 1.531650 4.615604 9 O 2.411895 3.022996 2.807123 1.413853 3.180438 10 O 3.365870 2.420631 3.462331 3.776817 1.409896 11 O 3.450197 3.616474 2.278154 4.078678 2.452760 12 O 3.730738 4.983791 4.157403 2.364338 5.546631 13 H 1.092038 2.216973 2.052980 2.162048 3.306385 14 H 2.170936 1.098206 2.905619 3.471143 2.159506 15 H 2.139672 2.831088 3.381241 1.099358 3.887855 16 H 3.235588 2.200608 3.017441 4.374692 1.100990 17 H 2.956832 1.912672 3.852973 3.084317 2.370203 18 H 2.822930 4.270378 3.450178 2.174879 5.183768 19 H 2.679114 4.182930 2.526935 2.152897 4.557629 20 H 3.199024 3.969881 3.516263 1.911230 4.133158 21 H 3.908610 3.219624 3.679218 4.221093 1.948681 22 H 4.415383 5.768213 4.611160 3.189079 6.234373 6 7 8 9 10 6 O 0.000000 7 C 3.580455 0.000000 8 C 4.354716 3.977613 0.000000 9 O 3.133826 2.934186 2.415636 0.000000 10 O 2.608701 2.469323 5.143173 3.124887 0.000000 11 O 4.669822 1.200567 4.698307 3.589898 3.018045 12 O 5.100001 4.951138 1.428918 2.674909 5.767232 13 H 3.084296 3.163221 2.675966 3.345598 4.360251 14 H 2.038999 3.054151 4.639085 4.072790 3.219145 15 H 2.592326 4.030249 2.154409 2.073483 4.156934 16 H 3.156174 2.131708 5.557606 4.274905 2.070082 17 H 0.974686 3.525038 4.615764 2.892599 1.978065 18 H 4.661783 4.649300 1.100512 3.362085 5.859877 19 H 4.865813 3.585141 1.096951 2.732618 5.206573 20 H 3.987528 3.736594 2.353306 0.974747 3.988190 21 H 3.536096 2.480512 5.439654 3.339599 0.971546 22 H 6.002183 5.448696 1.964748 3.433695 6.505655 11 12 13 14 15 11 O 0.000000 12 O 5.521669 0.000000 13 H 4.261560 4.027071 0.000000 14 H 4.191286 5.799937 2.341608 0.000000 15 H 5.032700 2.685589 2.513685 3.592740 0.000000 16 H 2.792651 6.577073 3.898914 2.302779 4.863805 17 H 4.464439 5.178227 3.763980 2.741739 2.922433 18 H 5.470670 2.101155 2.540153 4.746421 2.435481 19 H 4.112712 2.090520 2.871465 4.824661 3.051128 20 H 4.227171 2.081733 4.005607 5.000413 2.444944 21 H 2.620944 5.973616 4.944744 4.016974 4.755381 22 H 5.879535 0.968588 4.636270 6.550191 3.615611 16 17 18 19 20 16 H 0.000000 17 H 3.147234 0.000000 18 H 6.036447 5.114060 0.000000 19 H 5.418420 5.078894 1.788031 0.000000 20 H 5.222728 3.723357 3.373044 2.719293 0.000000 21 H 2.476283 2.869352 6.265971 5.355696 4.088486 22 H 7.234081 6.077059 2.495134 2.232460 2.774589 21 22 21 H 0.000000 22 H 6.619797 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208050 -0.306084 -1.080378 2 6 0 1.126431 -1.081357 -0.809124 3 8 0 0.158131 1.118980 -1.061374 4 6 0 -1.326894 -0.543868 -0.054923 5 6 0 2.002329 -0.036935 -0.083836 6 8 0 0.959677 -2.275498 -0.099296 7 6 0 1.231832 1.292662 -0.216879 8 6 0 -2.590603 0.220053 -0.461636 9 8 0 -0.895281 -0.124244 1.224376 10 8 0 2.214375 -0.431056 1.253142 11 8 0 1.534612 2.343343 0.278858 12 8 0 -3.495695 0.094652 0.636950 13 1 0 -0.588372 -0.495602 -2.086353 14 1 0 1.586802 -1.306839 -1.780346 15 1 0 -1.548181 -1.620724 -0.053748 16 1 0 2.964234 0.110657 -0.598748 17 1 0 1.202246 -2.075297 0.823251 18 1 0 -3.012444 -0.202256 -1.386208 19 1 0 -2.328441 1.270541 -0.637834 20 1 0 -1.716603 0.056491 1.717221 21 1 0 2.359497 0.366312 1.788910 22 1 0 -4.135569 0.820472 0.593264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3949470 0.7252610 0.6133397 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.1235188854 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.953595973 A.U. after 13 cycles Convg = 0.7607D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011406727 RMS 0.002016429 Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 6.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00197 0.00345 0.00513 0.00647 0.01300 Eigenvalues --- 0.01379 0.01425 0.01767 0.02248 0.03754 Eigenvalues --- 0.04190 0.04617 0.04691 0.05131 0.05429 Eigenvalues --- 0.05805 0.05920 0.06072 0.06233 0.06575 Eigenvalues --- 0.07518 0.07714 0.08287 0.10725 0.10976 Eigenvalues --- 0.13481 0.14428 0.15232 0.16049 0.16140 Eigenvalues --- 0.16292 0.16479 0.18754 0.19243 0.21933 Eigenvalues --- 0.22577 0.23015 0.25198 0.26832 0.27153 Eigenvalues --- 0.28296 0.30704 0.32595 0.34217 0.34365 Eigenvalues --- 0.34486 0.34614 0.34653 0.35045 0.41048 Eigenvalues --- 0.41520 0.41808 0.42059 0.45724 0.51167 Eigenvalues --- 0.51232 0.51396 0.51556 0.74057 0.97867 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.684 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.04336 -1.04336 Cosine: 0.684 > 0.500 Length: 1.459 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.11780476 RMS(Int)= 0.02062489 Iteration 2 RMS(Cart)= 0.02219592 RMS(Int)= 0.00139587 Iteration 3 RMS(Cart)= 0.00124829 RMS(Int)= 0.00043051 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00043050 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96119 -0.00396 -0.00697 -0.00400 -0.01128 2.94990 R2 2.78070 -0.00870 -0.01183 -0.02924 -0.04135 2.73935 R3 2.90300 -0.00599 -0.00923 -0.01457 -0.02380 2.87920 R4 2.06365 0.00085 -0.00039 0.00270 0.00231 2.06596 R5 2.91781 0.00121 0.00749 0.01155 0.01921 2.93702 R6 2.64402 0.00096 0.00377 0.00650 0.01027 2.65429 R7 2.07531 -0.00168 -0.00666 -0.00470 -0.01135 2.06395 R8 2.60218 -0.01141 -0.00977 -0.02852 -0.03825 2.56393 R9 2.89440 -0.00003 0.00116 -0.00741 -0.00624 2.88816 R10 2.67179 0.00007 0.00614 0.00538 0.01151 2.68331 R11 2.07749 0.00101 0.00017 0.00242 0.00259 2.08008 R12 2.91483 -0.00584 -0.01917 -0.02376 -0.04255 2.87229 R13 2.66432 0.00100 0.00135 0.00583 0.00718 2.67150 R14 2.08057 -0.00035 -0.00148 -0.00172 -0.00320 2.07737 R15 1.84189 0.00131 0.00631 0.00300 0.00931 1.85120 R16 2.26874 0.00250 0.00638 0.00528 0.01166 2.28040 R17 2.70026 0.00085 0.00339 0.00247 0.00586 2.70612 R18 2.07967 -0.00033 -0.00267 -0.00036 -0.00303 2.07663 R19 2.07294 0.00024 -0.00235 0.00072 -0.00163 2.07130 R20 1.84201 -0.00030 0.00400 -0.00073 0.00326 1.84527 R21 1.83596 0.00000 0.00039 0.00069 0.00108 1.83703 R22 1.83037 -0.00048 0.00139 -0.00103 0.00036 1.83073 A1 1.83898 -0.00037 -0.01291 0.00516 -0.00837 1.83062 A2 2.01320 -0.00404 -0.01618 -0.01718 -0.03323 1.97997 A3 1.95001 0.00185 0.01515 0.00183 0.01667 1.96668 A4 1.89920 0.00181 0.02479 0.01188 0.03711 1.93630 A5 1.84070 0.00045 0.00406 0.01165 0.01620 1.85689 A6 1.91177 0.00067 -0.01228 -0.00946 -0.02230 1.88947 A7 1.80262 -0.00123 -0.00845 0.00597 -0.00374 1.79888 A8 1.99169 -0.00094 0.03439 -0.00741 0.02755 2.01924 A9 1.88125 0.00118 -0.00165 0.00887 0.00763 1.88889 A10 1.98953 0.00178 -0.01729 -0.00158 -0.01824 1.97130 A11 1.89283 0.00008 0.01839 0.01194 0.03025 1.92308 A12 1.90011 -0.00081 -0.02372 -0.01513 -0.03900 1.86110 A13 1.90087 0.00306 -0.01528 0.02606 0.00826 1.90913 A14 1.92458 0.00458 -0.00345 0.02530 0.02177 1.94636 A15 1.91317 -0.00401 0.01106 -0.01718 -0.00617 1.90700 A16 1.87437 -0.00078 -0.01158 -0.00284 -0.01471 1.85967 A17 1.92209 -0.00010 0.00640 -0.01316 -0.00672 1.91537 A18 1.89944 -0.00051 0.01248 0.00502 0.01755 1.91698 A19 1.92965 0.00087 -0.01541 0.00358 -0.01193 1.91772 A20 1.83298 -0.00240 -0.00668 -0.00605 -0.01372 1.81926 A21 1.91949 0.00221 -0.00272 0.00486 0.00219 1.92168 A22 1.94616 -0.00004 0.00527 0.00432 0.00973 1.95588 A23 1.98000 -0.00116 -0.00131 -0.02049 -0.02158 1.95842 A24 1.85514 0.00182 0.00788 0.01987 0.02799 1.88313 A25 1.92791 -0.00054 -0.00208 -0.00231 -0.00441 1.92349 A26 1.84962 -0.00055 -0.03494 0.00072 -0.03422 1.81540 A27 1.91099 0.00181 -0.00367 0.01164 0.00667 1.91766 A28 2.16550 -0.00110 0.00263 -0.00665 -0.00353 2.16197 A29 2.20531 -0.00067 0.00030 -0.00311 -0.00232 2.20299 A30 1.84905 0.00025 0.01292 -0.00566 0.00725 1.85631 A31 1.92618 -0.00003 -0.00004 -0.00083 -0.00086 1.92532 A32 1.89980 0.00080 0.00008 0.00568 0.00578 1.90558 A33 1.94920 -0.00077 -0.00263 -0.00631 -0.00898 1.94022 A34 1.93790 -0.00013 -0.00878 0.00576 -0.00308 1.93482 A35 1.90091 -0.00007 -0.00117 0.00150 0.00029 1.90120 A36 1.82896 0.00027 -0.00973 0.00657 -0.00316 1.82580 A37 1.89229 -0.00167 0.00426 -0.02262 -0.01836 1.87393 A38 1.89442 0.00002 -0.00794 -0.00121 -0.00915 1.88527 D1 0.40321 -0.00148 0.05594 -0.06825 -0.01241 0.39079 D2 2.57251 -0.00068 0.04894 -0.07040 -0.02154 2.55097 D3 -1.59802 -0.00148 0.03978 -0.08805 -0.04802 -1.64604 D4 -1.69153 -0.00110 0.04361 -0.07664 -0.03343 -1.72497 D5 0.47777 -0.00031 0.03661 -0.07879 -0.04256 0.43521 D6 2.59042 -0.00110 0.02745 -0.09644 -0.06904 2.52138 D7 2.39337 -0.00028 0.06088 -0.05076 0.01005 2.40342 D8 -1.72051 0.00052 0.05387 -0.05292 0.00093 -1.71959 D9 0.39214 -0.00028 0.04471 -0.07057 -0.02556 0.36658 D10 -0.51546 0.00108 -0.09669 0.07605 -0.02017 -0.53563 D11 1.65297 -0.00296 -0.10961 0.06526 -0.04437 1.60860 D12 -2.58050 -0.00106 -0.10984 0.06620 -0.04275 -2.62325 D13 -3.10071 -0.00156 -0.06886 -0.07724 -0.14700 3.03548 D14 1.06359 -0.00178 -0.08174 -0.06595 -0.14860 0.91499 D15 -1.03353 -0.00009 -0.06262 -0.05880 -0.12247 -1.15600 D16 1.12105 0.00019 -0.06010 -0.08139 -0.14090 0.98016 D17 -0.99784 -0.00003 -0.07298 -0.07010 -0.14249 -1.14033 D18 -3.09495 0.00166 -0.05386 -0.06296 -0.11637 3.07187 D19 -0.88297 -0.00169 -0.07201 -0.09667 -0.16823 -1.05120 D20 -3.00186 -0.00191 -0.08489 -0.08539 -0.16983 3.11150 D21 1.18421 -0.00022 -0.06578 -0.07824 -0.14370 1.04051 D22 -0.17050 0.00017 -0.00203 0.03433 0.03216 -0.13834 D23 1.96587 -0.00145 -0.00916 0.00883 -0.00040 1.96547 D24 -2.17247 -0.00061 -0.01010 0.01228 0.00226 -2.17021 D25 -2.34122 0.00115 -0.02874 0.04030 0.01136 -2.32986 D26 -0.20485 -0.00047 -0.03588 0.01479 -0.02119 -0.22604 D27 1.94000 0.00037 -0.03681 0.01825 -0.01853 1.92147 D28 1.82238 0.00096 -0.00028 0.05205 0.05169 1.87408 D29 -2.32443 -0.00067 -0.00742 0.02654 0.01914 -2.30530 D30 -0.17958 0.00017 -0.00835 0.03000 0.02180 -0.15779 D31 -1.75615 0.00205 0.31720 -0.00237 0.31519 -1.44096 D32 0.30934 0.00105 0.31910 -0.00118 0.31682 0.62616 D33 2.42488 0.00175 0.31324 0.00207 0.31605 2.74093 D34 0.41102 -0.00087 0.09784 -0.05200 0.04613 0.45716 D35 -2.78408 -0.00015 0.08118 -0.01593 0.06547 -2.71860 D36 -2.99998 0.00068 0.02144 -0.03957 -0.01805 -3.01803 D37 1.17041 0.00147 0.01687 -0.02809 -0.01114 1.15927 D38 -0.91484 0.00108 0.01827 -0.03295 -0.01458 -0.92942 D39 -0.88640 -0.00140 0.03713 -0.05314 -0.01601 -0.90241 D40 -2.99920 -0.00061 0.03256 -0.04167 -0.00910 -3.00830 D41 1.19874 -0.00101 0.03397 -0.04653 -0.01253 1.18620 D42 1.23145 -0.00071 0.03000 -0.05372 -0.02382 1.20763 D43 -0.88135 0.00008 0.02543 -0.04225 -0.01692 -0.89826 D44 -2.96660 -0.00032 0.02684 -0.04711 -0.02035 -2.98695 D45 2.73579 0.00214 -0.05083 0.06287 0.01206 2.74785 D46 0.61540 -0.00090 -0.05765 0.05099 -0.00668 0.60872 D47 -1.48432 -0.00076 -0.06753 0.05097 -0.01655 -1.50087 D48 -0.13492 0.00107 -0.05761 0.01225 -0.04508 -0.18000 D49 3.06170 0.00034 -0.04053 -0.02472 -0.06495 2.99675 D50 -2.23161 0.00059 -0.04909 0.02179 -0.02741 -2.25902 D51 0.96502 -0.00014 -0.03202 -0.01518 -0.04728 0.91774 D52 1.92957 0.00072 -0.05112 0.02348 -0.02765 1.90193 D53 -1.15698 -0.00001 -0.03404 -0.01349 -0.04752 -1.20450 D54 -2.66174 0.00216 0.10201 0.07641 0.17868 -2.48306 D55 -0.61489 -0.00011 0.09089 0.05911 0.14967 -0.46522 D56 1.46590 0.00106 0.09862 0.06917 0.16786 1.63376 D57 2.75236 0.00052 -0.05261 0.03406 -0.01856 2.73380 D58 -1.43297 0.00021 -0.04608 0.02598 -0.02014 -1.45311 D59 0.69243 -0.00051 -0.05572 0.02756 -0.02811 0.66432 Item Value Threshold Converged? Maximum Force 0.011407 0.002500 NO RMS Force 0.002016 0.001667 NO Maximum Displacement 0.581439 0.010000 NO RMS Displacement 0.124258 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561022 0.000000 3 O 1.449601 2.387638 0.000000 4 C 1.523605 2.578885 2.449804 0.000000 5 C 2.439165 1.554206 2.356519 3.352521 0.000000 6 O 2.512155 1.404592 3.601964 2.838034 2.467928 7 C 2.290804 2.426447 1.356774 3.126677 1.519949 8 C 2.522983 3.929463 2.912483 1.528346 4.541464 9 O 2.401056 2.887024 2.901048 1.419946 3.114476 10 O 3.369562 2.434041 3.433734 3.761391 1.413697 11 O 3.416850 3.599871 2.263201 4.031248 2.436010 12 O 3.737009 4.938893 4.166255 2.370518 5.481569 13 H 1.093261 2.224458 2.047207 2.135496 3.319111 14 H 2.167057 1.092198 2.903980 3.418216 2.186289 15 H 2.118600 2.826528 3.368020 1.100729 3.936130 16 H 3.237440 2.215310 2.994667 4.359300 1.099296 17 H 2.812813 1.897092 3.704095 2.803152 2.408277 18 H 2.827874 4.300881 3.350021 2.170142 5.141685 19 H 2.704504 4.145792 2.501592 2.153616 4.430437 20 H 3.189954 3.845695 3.596547 1.915528 4.051056 21 H 3.815499 3.184653 3.565496 4.084584 1.940108 22 H 4.417345 5.710600 4.600655 3.186626 6.123934 6 7 8 9 10 6 O 0.000000 7 C 3.548964 0.000000 8 C 4.355142 3.856203 0.000000 9 O 2.907425 2.969288 2.412102 0.000000 10 O 2.604806 2.435817 5.032649 3.004578 0.000000 11 O 4.628868 1.206737 4.511181 3.628912 2.961555 12 O 5.049704 4.874974 1.432018 2.685621 5.654439 13 H 3.116785 3.153952 2.742723 3.332723 4.373862 14 H 2.010979 3.071769 4.648978 3.941989 3.237177 15 H 2.643970 4.035395 2.165432 2.071399 4.250862 16 H 3.152831 2.132033 5.499890 4.212933 2.068970 17 H 0.979614 3.421185 4.310941 2.392311 2.054533 18 H 4.764349 4.509555 1.098907 3.359777 5.807352 19 H 4.830628 3.415728 1.096086 2.725391 5.005878 20 H 3.779059 3.738629 2.344220 0.976474 3.836286 21 H 3.484892 2.387151 5.158640 3.137663 0.972116 22 H 5.938441 5.322827 1.961493 3.429147 6.324067 11 12 13 14 15 11 O 0.000000 12 O 5.384110 0.000000 13 H 4.251462 4.065308 0.000000 14 H 4.230392 5.773874 2.354093 0.000000 15 H 5.025253 2.695009 2.415394 3.528227 0.000000 16 H 2.814554 6.523936 3.919582 2.349534 4.896770 17 H 4.348741 4.810883 3.642631 2.765899 2.765259 18 H 5.256110 2.096354 2.600558 4.809502 2.453207 19 H 3.849779 2.090398 3.013739 4.857629 3.062444 20 H 4.217773 2.088582 4.005687 4.882706 2.447730 21 H 2.503082 5.694400 4.868648 4.022824 4.737882 22 H 5.667797 0.968780 4.701989 6.532518 3.624704 16 17 18 19 20 16 H 0.000000 17 H 3.251016 0.000000 18 H 6.007979 4.920946 0.000000 19 H 5.319816 4.732486 1.786209 0.000000 20 H 5.147064 3.221675 3.366387 2.700514 0.000000 21 H 2.527241 2.845641 6.034710 4.968142 3.827349 22 H 7.140849 5.677403 2.491503 2.216875 2.764050 21 22 21 H 0.000000 22 H 6.250221 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186637 -0.261225 -1.139522 2 6 0 1.126141 -1.047474 -0.830955 3 8 0 0.193461 1.136367 -1.079473 4 6 0 -1.316528 -0.560757 -0.162281 5 6 0 1.988235 -0.005305 -0.065297 6 8 0 0.963813 -2.249826 -0.123228 7 6 0 1.203068 1.290503 -0.186293 8 6 0 -2.526906 0.338353 -0.412136 9 8 0 -0.848432 -0.376929 1.165627 10 8 0 2.153818 -0.406135 1.280235 11 8 0 1.443607 2.325997 0.384765 12 8 0 -3.444681 0.085733 0.657699 13 1 0 -0.555126 -0.437449 -2.153613 14 1 0 1.601140 -1.305074 -1.780120 15 1 0 -1.595162 -1.614125 -0.318433 16 1 0 2.968221 0.148021 -0.539187 17 1 0 0.903164 -1.967736 0.812929 18 1 0 -2.979594 0.106696 -1.386305 19 1 0 -2.203985 1.385790 -0.410143 20 1 0 -1.655732 -0.218732 1.691690 21 1 0 2.119453 0.396015 1.828309 22 1 0 -4.019298 0.860365 0.748780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3878583 0.7483836 0.6331167 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.0549836351 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.955779880 A.U. after 13 cycles Convg = 0.6173D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005030548 RMS 0.001245873 Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.25D-01 RLast= 7.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00203 0.00368 0.00498 0.00652 0.01251 Eigenvalues --- 0.01379 0.01410 0.01744 0.02245 0.03887 Eigenvalues --- 0.04447 0.04547 0.04814 0.05118 0.05418 Eigenvalues --- 0.05800 0.05879 0.06182 0.06254 0.06678 Eigenvalues --- 0.07614 0.07742 0.08088 0.11044 0.11240 Eigenvalues --- 0.13521 0.14683 0.15434 0.16048 0.16169 Eigenvalues --- 0.16369 0.16649 0.18331 0.19279 0.21223 Eigenvalues --- 0.22376 0.22919 0.25315 0.26615 0.27177 Eigenvalues --- 0.28378 0.30919 0.33415 0.34263 0.34365 Eigenvalues --- 0.34518 0.34622 0.34659 0.35115 0.41032 Eigenvalues --- 0.41517 0.41798 0.42151 0.45416 0.51165 Eigenvalues --- 0.51232 0.51442 0.51565 0.73974 0.97899 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81879 0.18121 Cosine: 0.968 > 0.500 Length: 1.033 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02697912 RMS(Int)= 0.00035357 Iteration 2 RMS(Cart)= 0.00041669 RMS(Int)= 0.00007236 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94990 0.00159 0.00204 0.00235 0.00438 2.95428 R2 2.73935 0.00096 0.00749 -0.00603 0.00139 2.74074 R3 2.87920 0.00147 0.00431 -0.00016 0.00416 2.88335 R4 2.06596 0.00037 -0.00042 0.00129 0.00088 2.06684 R5 2.93702 0.00107 -0.00348 0.00372 0.00029 2.93731 R6 2.65429 -0.00164 -0.00186 -0.00044 -0.00230 2.65199 R7 2.06395 0.00111 0.00206 0.00126 0.00331 2.06727 R8 2.56393 0.00151 0.00693 -0.00627 0.00065 2.56458 R9 2.88816 -0.00011 0.00113 -0.00091 0.00022 2.88837 R10 2.68331 0.00025 -0.00209 0.00230 0.00021 2.68352 R11 2.08008 0.00009 -0.00047 0.00053 0.00006 2.08014 R12 2.87229 0.00423 0.00771 -0.00044 0.00732 2.87960 R13 2.67150 0.00035 -0.00130 0.00213 0.00083 2.67233 R14 2.07737 0.00016 0.00058 -0.00021 0.00037 2.07774 R15 1.85120 -0.00213 -0.00169 -0.00244 -0.00413 1.84707 R16 2.28040 -0.00298 -0.00211 0.00021 -0.00190 2.27850 R17 2.70612 -0.00019 -0.00106 0.00041 -0.00065 2.70547 R18 2.07663 0.00058 0.00055 0.00082 0.00137 2.07801 R19 2.07130 0.00025 0.00030 0.00036 0.00066 2.07196 R20 1.84527 -0.00129 -0.00059 -0.00164 -0.00223 1.84304 R21 1.83703 0.00013 -0.00020 0.00043 0.00024 1.83727 R22 1.83073 -0.00059 -0.00007 -0.00075 -0.00081 1.82992 A1 1.83062 0.00067 0.00152 0.00458 0.00576 1.83638 A2 1.97997 -0.00021 0.00602 -0.00927 -0.00316 1.97681 A3 1.96668 -0.00066 -0.00302 -0.00169 -0.00456 1.96211 A4 1.93630 -0.00125 -0.00672 -0.00655 -0.01315 1.92315 A5 1.85689 0.00010 -0.00294 0.00574 0.00287 1.85977 A6 1.88947 0.00128 0.00404 0.00764 0.01170 1.90117 A7 1.79888 0.00043 0.00068 0.00431 0.00486 1.80374 A8 2.01924 -0.00307 -0.00499 -0.01634 -0.02128 1.99796 A9 1.88889 0.00072 -0.00138 0.00383 0.00250 1.89138 A10 1.97130 0.00254 0.00330 0.01146 0.01486 1.98615 A11 1.92308 -0.00121 -0.00548 -0.00409 -0.00952 1.91356 A12 1.86110 0.00050 0.00707 0.00072 0.00772 1.86882 A13 1.90913 0.00058 -0.00150 0.01291 0.01101 1.92014 A14 1.94636 0.00344 -0.00395 0.01600 0.01205 1.95840 A15 1.90700 -0.00262 0.00112 -0.01290 -0.01174 1.89526 A16 1.85967 0.00007 0.00266 0.00323 0.00596 1.86563 A17 1.91537 -0.00058 0.00122 -0.00442 -0.00318 1.91219 A18 1.91698 -0.00158 -0.00318 -0.00318 -0.00642 1.91056 A19 1.91772 0.00130 0.00216 0.00138 0.00356 1.92128 A20 1.81926 -0.00028 0.00249 -0.00092 0.00148 1.82074 A21 1.92168 0.00245 -0.00040 0.01383 0.01351 1.93519 A22 1.95588 -0.00117 -0.00176 -0.00751 -0.00921 1.94668 A23 1.95842 -0.00168 0.00391 -0.00804 -0.00413 1.95430 A24 1.88313 0.00113 -0.00507 0.00675 0.00170 1.88483 A25 1.92349 -0.00053 0.00080 -0.00434 -0.00356 1.91993 A26 1.81540 0.00503 0.00620 0.01929 0.02549 1.84089 A27 1.91766 -0.00026 -0.00121 0.00459 0.00317 1.92083 A28 2.16197 -0.00037 0.00064 -0.00337 -0.00265 2.15933 A29 2.20299 0.00066 0.00042 -0.00071 -0.00020 2.20279 A30 1.85631 -0.00197 -0.00131 -0.00524 -0.00655 1.84976 A31 1.92532 0.00053 0.00016 0.00203 0.00218 1.92750 A32 1.90558 0.00043 -0.00105 0.00342 0.00237 1.90795 A33 1.94022 0.00056 0.00163 -0.00150 0.00013 1.94035 A34 1.93482 0.00076 0.00056 0.00185 0.00242 1.93724 A35 1.90120 -0.00031 -0.00005 -0.00048 -0.00053 1.90067 A36 1.82580 0.00115 0.00057 0.00368 0.00425 1.83005 A37 1.87393 -0.00086 0.00333 -0.00685 -0.00352 1.87041 A38 1.88527 0.00109 0.00166 0.00305 0.00471 1.88999 D1 0.39079 -0.00100 0.00225 -0.03642 -0.03414 0.35666 D2 2.55097 0.00068 0.00390 -0.02862 -0.02471 2.52626 D3 -1.64604 -0.00015 0.00870 -0.03549 -0.02675 -1.67279 D4 -1.72497 0.00021 0.00606 -0.02610 -0.01999 -1.74496 D5 0.43521 0.00189 0.00771 -0.01830 -0.01056 0.42465 D6 2.52138 0.00107 0.01251 -0.02517 -0.01260 2.50878 D7 2.40342 -0.00082 -0.00182 -0.02773 -0.02959 2.37383 D8 -1.71959 0.00086 -0.00017 -0.01992 -0.02016 -1.73975 D9 0.36658 0.00004 0.00463 -0.02680 -0.02220 0.34438 D10 -0.53563 0.00181 0.00366 0.04409 0.04777 -0.48787 D11 1.60860 0.00128 0.00804 0.03205 0.04016 1.64876 D12 -2.62325 0.00220 0.00775 0.04107 0.04879 -2.57446 D13 3.03548 0.00004 0.02664 -0.00385 0.02276 3.05823 D14 0.91499 0.00030 0.02693 0.00001 0.02694 0.94194 D15 -1.15600 0.00011 0.02219 0.00340 0.02565 -1.13035 D16 0.98016 0.00019 0.02553 0.00096 0.02649 1.00665 D17 -1.14033 0.00045 0.02582 0.00482 0.03068 -1.10965 D18 3.07187 0.00026 0.02109 0.00821 0.02939 3.10125 D19 -1.05120 0.00001 0.03049 -0.00683 0.02356 -1.02764 D20 3.11150 0.00027 0.03078 -0.00297 0.02775 3.13925 D21 1.04051 0.00008 0.02604 0.00042 0.02646 1.06696 D22 -0.13834 0.00004 -0.00583 0.01629 0.01050 -0.12784 D23 1.96547 -0.00085 0.00007 0.01333 0.01345 1.97892 D24 -2.17021 -0.00058 -0.00041 0.01247 0.01210 -2.15811 D25 -2.32986 0.00204 -0.00206 0.02678 0.02472 -2.30514 D26 -0.22604 0.00115 0.00384 0.02382 0.02767 -0.19837 D27 1.92147 0.00142 0.00336 0.02296 0.02631 1.94778 D28 1.87408 0.00057 -0.00937 0.02115 0.01175 1.88583 D29 -2.30530 -0.00032 -0.00347 0.01819 0.01470 -2.29059 D30 -0.15779 -0.00005 -0.00395 0.01733 0.01334 -0.14444 D31 -1.44096 -0.00015 -0.05712 0.03473 -0.02226 -1.46322 D32 0.62616 0.00012 -0.05741 0.03725 -0.02026 0.60590 D33 2.74093 0.00049 -0.05727 0.03959 -0.01770 2.72323 D34 0.45716 -0.00208 -0.00836 -0.03350 -0.04200 0.41515 D35 -2.71860 -0.00146 -0.01186 -0.01801 -0.03001 -2.74862 D36 -3.01803 0.00085 0.00327 0.01276 0.01601 -3.00202 D37 1.15927 0.00107 0.00202 0.01660 0.01859 1.17786 D38 -0.92942 0.00086 0.00264 0.01382 0.01643 -0.91299 D39 -0.90241 -0.00058 0.00290 0.00404 0.00693 -0.89547 D40 -3.00830 -0.00036 0.00165 0.00788 0.00952 -2.99878 D41 1.18620 -0.00057 0.00227 0.00509 0.00735 1.19355 D42 1.20763 -0.00035 0.00432 0.00092 0.00528 1.21291 D43 -0.89826 -0.00013 0.00307 0.00476 0.00786 -0.89040 D44 -2.98695 -0.00034 0.00369 0.00197 0.00570 -2.98125 D45 2.74785 0.00135 -0.00219 0.03619 0.03403 2.78188 D46 0.60872 -0.00085 0.00121 0.02754 0.02871 0.63743 D47 -1.50087 0.00065 0.00300 0.03341 0.03643 -1.46444 D48 -0.18000 0.00127 0.00817 0.01048 0.01859 -0.16142 D49 2.99675 0.00065 0.01177 -0.00539 0.00629 3.00304 D50 -2.25902 -0.00062 0.00497 -0.00137 0.00364 -2.25537 D51 0.91774 -0.00124 0.00857 -0.01724 -0.00866 0.90908 D52 1.90193 0.00032 0.00501 0.00455 0.00954 1.91146 D53 -1.20450 -0.00030 0.00861 -0.01132 -0.00277 -1.20727 D54 -2.48306 0.00035 -0.03238 0.03311 0.00080 -2.48226 D55 -0.46522 0.00054 -0.02712 0.03583 0.00864 -0.45658 D56 1.63376 0.00050 -0.03042 0.03607 0.00564 1.63939 D57 2.73380 0.00013 0.00336 0.01164 0.01500 2.74880 D58 -1.45311 -0.00013 0.00365 0.01001 0.01367 -1.43944 D59 0.66432 0.00038 0.00509 0.00965 0.01474 0.67906 Item Value Threshold Converged? Maximum Force 0.005031 0.002500 NO RMS Force 0.001246 0.001667 YES Maximum Displacement 0.081782 0.010000 NO RMS Displacement 0.026851 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563338 0.000000 3 O 1.450338 2.395360 0.000000 4 C 1.525805 2.579981 2.441102 0.000000 5 C 2.445804 1.554359 2.362658 3.370667 0.000000 6 O 2.496267 1.403373 3.589855 2.807409 2.479094 7 C 2.300572 2.431001 1.357115 3.149883 1.523821 8 C 2.535200 3.939484 2.928576 1.528462 4.577484 9 O 2.392934 2.887763 2.860014 1.420057 3.128883 10 O 3.392281 2.445920 3.435312 3.804343 1.414137 11 O 3.428220 3.603373 2.261043 4.063594 2.438568 12 O 3.739968 4.934188 4.162586 2.364526 5.500288 13 H 1.093724 2.223637 2.050310 2.146397 3.313926 14 H 2.172235 1.093952 2.927571 3.419564 2.180766 15 H 2.125050 2.819423 3.366314 1.100762 3.941323 16 H 3.234346 2.208991 3.005508 4.369808 1.099495 17 H 2.822893 1.912282 3.709686 2.800543 2.440899 18 H 2.852793 4.316366 3.394512 2.172369 5.182700 19 H 2.714641 4.166228 2.519708 2.155718 4.483647 20 H 3.191050 3.843535 3.577429 1.917773 4.072181 21 H 3.834414 3.192166 3.556705 4.131457 1.938203 22 H 4.428328 5.717533 4.611901 3.186026 6.161150 6 7 8 9 10 6 O 0.000000 7 C 3.550682 0.000000 8 C 4.324527 3.907015 0.000000 9 O 2.894169 2.970881 2.409590 0.000000 10 O 2.637525 2.436063 5.089050 3.052470 0.000000 11 O 4.632514 1.205730 4.579456 3.640061 2.957175 12 O 5.001768 4.907362 1.431674 2.670791 5.694118 13 H 3.106647 3.152390 2.757320 3.333364 4.389870 14 H 2.016871 3.077226 4.659184 3.943947 3.238472 15 H 2.596541 4.050992 2.160853 2.074043 4.279619 16 H 3.167568 2.136819 5.529844 4.226601 2.066990 17 H 0.977429 3.446629 4.309448 2.404125 2.110338 18 H 4.731339 4.572423 1.099634 3.359131 5.863806 19 H 4.817162 3.482658 1.096435 2.727986 5.079192 20 H 3.744934 3.763288 2.353951 0.975292 3.883301 21 H 3.511195 2.379497 5.224593 3.189182 0.972243 22 H 5.899903 5.376011 1.964042 3.422921 6.381360 11 12 13 14 15 11 O 0.000000 12 O 5.437397 0.000000 13 H 4.250539 4.082137 0.000000 14 H 4.232214 5.771711 2.351732 0.000000 15 H 5.048827 2.685623 2.443272 3.522486 0.000000 16 H 2.819742 6.539775 3.896701 2.330367 4.893077 17 H 4.377275 4.784716 3.655647 2.779013 2.738201 18 H 5.335544 2.096703 2.632868 4.826113 2.447136 19 H 3.939518 2.092062 3.010336 4.876523 3.060471 20 H 4.260426 2.079426 4.015957 4.882039 2.438240 21 H 2.490809 5.747149 4.879745 4.020603 4.771496 22 H 5.748042 0.968350 4.719917 6.541125 3.615899 16 17 18 19 20 16 H 0.000000 17 H 3.285397 0.000000 18 H 6.041506 4.915465 0.000000 19 H 5.369048 4.753056 1.786744 0.000000 20 H 5.169035 3.206904 3.371675 2.725102 0.000000 21 H 2.525218 2.896744 6.100273 5.052050 3.889032 22 H 7.177212 5.663860 2.489649 2.226761 2.768424 21 22 21 H 0.000000 22 H 6.323646 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194226 -0.252642 -1.137547 2 6 0 1.103141 -1.067719 -0.826887 3 8 0 0.201235 1.140038 -1.050760 4 6 0 -1.333169 -0.538320 -0.163239 5 6 0 1.999795 -0.042997 -0.077229 6 8 0 0.885835 -2.257400 -0.114922 7 6 0 1.242623 1.274492 -0.190995 8 6 0 -2.547768 0.354281 -0.416630 9 8 0 -0.859623 -0.332531 1.159624 10 8 0 2.189310 -0.429765 1.269723 11 8 0 1.519908 2.305993 0.368383 12 8 0 -3.447055 0.114456 0.671238 13 1 0 -0.552439 -0.411871 -2.158607 14 1 0 1.573120 -1.342498 -1.775754 15 1 0 -1.617071 -1.592575 -0.303324 16 1 0 2.973073 0.080675 -0.573539 17 1 0 0.844934 -1.994687 0.825651 18 1 0 -3.014283 0.103427 -1.380286 19 1 0 -2.228829 1.403069 -0.438773 20 1 0 -1.663579 -0.195610 1.694510 21 1 0 2.180773 0.381686 1.805196 22 1 0 -4.034954 0.879479 0.753801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3976176 0.7414079 0.6275760 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.9127548699 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956537850 A.U. after 12 cycles Convg = 0.5193D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002251153 RMS 0.000565104 Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00401 0.00476 0.00655 0.01184 Eigenvalues --- 0.01377 0.01394 0.01652 0.02236 0.03832 Eigenvalues --- 0.03935 0.04403 0.04672 0.05132 0.05461 Eigenvalues --- 0.05753 0.05864 0.06169 0.06305 0.06600 Eigenvalues --- 0.07600 0.07785 0.08081 0.11014 0.11221 Eigenvalues --- 0.13457 0.13592 0.15346 0.16002 0.16176 Eigenvalues --- 0.16189 0.17651 0.18568 0.19631 0.20617 Eigenvalues --- 0.22320 0.22919 0.25270 0.26840 0.27400 Eigenvalues --- 0.28484 0.31143 0.32689 0.34254 0.34399 Eigenvalues --- 0.34498 0.34614 0.34654 0.34903 0.41287 Eigenvalues --- 0.41469 0.41796 0.42027 0.45621 0.51104 Eigenvalues --- 0.51232 0.51331 0.51462 0.74185 0.97552 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.310 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22760 -0.01850 -0.68445 0.55376 -0.09083 DIIS coeff's: 0.01243 Cosine: 0.566 > 0.500 Length: 1.652 GDIIS step was calculated using 6 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02006678 RMS(Int)= 0.00026617 Iteration 2 RMS(Cart)= 0.00029975 RMS(Int)= 0.00013390 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95428 0.00119 0.00194 0.00698 0.00881 2.96309 R2 2.74074 0.00033 -0.00162 0.00648 0.00473 2.74548 R3 2.88335 -0.00014 0.00066 0.00378 0.00444 2.88779 R4 2.06684 0.00006 0.00063 -0.00050 0.00013 2.06697 R5 2.93731 -0.00098 0.00056 -0.00639 -0.00579 2.93153 R6 2.65199 -0.00225 -0.00038 -0.00794 -0.00832 2.64367 R7 2.06727 -0.00012 0.00138 0.00030 0.00168 2.06895 R8 2.56458 0.00018 -0.00189 0.00586 0.00403 2.56860 R9 2.88837 0.00005 -0.00162 0.00173 0.00011 2.88848 R10 2.68352 0.00027 -0.00039 0.00175 0.00137 2.68489 R11 2.08014 -0.00009 0.00040 -0.00120 -0.00080 2.07934 R12 2.87960 0.00214 0.00203 0.00995 0.01213 2.89173 R13 2.67233 -0.00026 0.00082 -0.00150 -0.00068 2.67165 R14 2.07774 0.00007 0.00014 0.00043 0.00057 2.07831 R15 1.84707 -0.00110 -0.00168 -0.00321 -0.00489 1.84219 R16 2.27850 -0.00146 -0.00116 -0.00215 -0.00331 2.27519 R17 2.70547 -0.00011 -0.00046 -0.00027 -0.00073 2.70474 R18 2.07801 0.00017 0.00081 0.00057 0.00138 2.07938 R19 2.07196 0.00014 0.00081 -0.00020 0.00061 2.07257 R20 1.84304 -0.00047 -0.00144 -0.00058 -0.00202 1.84102 R21 1.83727 0.00012 0.00009 0.00026 0.00035 1.83762 R22 1.82992 -0.00023 -0.00071 -0.00014 -0.00085 1.82907 A1 1.83638 0.00099 0.00466 0.00518 0.00917 1.84555 A2 1.97681 -0.00057 -0.00013 -0.00324 -0.00322 1.97360 A3 1.96211 -0.00029 -0.00361 -0.00031 -0.00374 1.95838 A4 1.92315 -0.00102 -0.00640 -0.01215 -0.01822 1.90494 A5 1.85977 -0.00004 0.00173 -0.00276 -0.00096 1.85880 A6 1.90117 0.00091 0.00357 0.01231 0.01586 1.91703 A7 1.80374 -0.00034 0.00351 -0.00122 0.00192 1.80566 A8 1.99796 -0.00015 -0.01288 0.00313 -0.00964 1.98832 A9 1.89138 0.00042 0.00246 0.00387 0.00631 1.89770 A10 1.98615 0.00042 0.00683 0.00140 0.00834 1.99449 A11 1.91356 -0.00008 -0.00417 -0.00342 -0.00739 1.90617 A12 1.86882 -0.00025 0.00415 -0.00368 0.00036 1.86918 A13 1.92014 -0.00060 0.00908 -0.00528 0.00346 1.92360 A14 1.95840 0.00135 0.00756 0.00193 0.00945 1.96785 A15 1.89526 -0.00172 -0.00797 -0.00690 -0.01474 1.88052 A16 1.86563 0.00024 0.00328 0.00499 0.00830 1.87392 A17 1.91219 0.00029 -0.00482 0.00400 -0.00069 1.91150 A18 1.91056 -0.00075 -0.00304 -0.00457 -0.00777 1.90278 A19 1.92128 0.00060 0.00519 0.00052 0.00576 1.92703 A20 1.82074 0.00025 0.00062 0.00294 0.00351 1.82425 A21 1.93519 0.00037 0.00455 0.00386 0.00837 1.94356 A22 1.94668 -0.00046 -0.00263 -0.00717 -0.00967 1.93700 A23 1.95430 -0.00073 -0.00356 -0.00126 -0.00478 1.94952 A24 1.88483 0.00031 0.00175 -0.00112 0.00066 1.88549 A25 1.91993 0.00023 -0.00091 0.00245 0.00153 1.92147 A26 1.84089 -0.00056 0.01369 -0.00645 0.00724 1.84813 A27 1.92083 0.00021 0.00309 0.00112 0.00403 1.92486 A28 2.15933 -0.00004 -0.00226 -0.00005 -0.00239 2.15693 A29 2.20279 -0.00016 -0.00027 -0.00109 -0.00144 2.20135 A30 1.84976 -0.00076 -0.00555 -0.00189 -0.00745 1.84231 A31 1.92750 0.00011 0.00009 0.00128 0.00134 1.92884 A32 1.90795 0.00020 0.00161 0.00002 0.00162 1.90957 A33 1.94035 0.00012 -0.00053 0.00089 0.00037 1.94072 A34 1.93724 0.00039 0.00378 -0.00000 0.00382 1.94105 A35 1.90067 -0.00007 0.00050 -0.00030 0.00022 1.90088 A36 1.83005 0.00033 0.00398 -0.00013 0.00385 1.83390 A37 1.87041 -0.00061 -0.00568 0.00148 -0.00420 1.86621 A38 1.88999 0.00043 0.00275 0.00272 0.00547 1.89545 D1 0.35666 -0.00052 -0.02795 -0.00292 -0.03072 0.32593 D2 2.52626 -0.00032 -0.02462 -0.00016 -0.02472 2.50155 D3 -1.67279 -0.00044 -0.02591 -0.00010 -0.02596 -1.69876 D4 -1.74496 0.00041 -0.02319 0.01042 -0.01256 -1.75751 D5 0.42465 0.00060 -0.01986 0.01318 -0.00655 0.41810 D6 2.50878 0.00049 -0.02115 0.01325 -0.00780 2.50098 D7 2.37383 -0.00014 -0.02502 -0.00332 -0.02836 2.34547 D8 -1.73975 0.00006 -0.02169 -0.00056 -0.02236 -1.76211 D9 0.34438 -0.00006 -0.02298 -0.00049 -0.02360 0.32078 D10 -0.48787 0.00097 0.03933 0.00577 0.04508 -0.44279 D11 1.64876 0.00033 0.03824 -0.00172 0.03664 1.68540 D12 -2.57446 0.00084 0.04046 0.00489 0.04528 -2.52918 D13 3.05823 0.00008 0.00023 -0.00823 -0.00805 3.05019 D14 0.94194 0.00002 0.00659 -0.00979 -0.00312 0.93882 D15 -1.13035 0.00009 0.00278 -0.00949 -0.00658 -1.13692 D16 1.00665 -0.00011 -0.00083 -0.00448 -0.00537 1.00128 D17 -1.10965 -0.00017 0.00553 -0.00603 -0.00044 -1.11009 D18 3.10125 -0.00010 0.00173 -0.00574 -0.00390 3.09735 D19 -1.02764 -0.00001 -0.00130 -0.00143 -0.00292 -1.03056 D20 3.13925 -0.00007 0.00506 -0.00298 0.00201 3.14125 D21 1.06696 0.00000 0.00126 -0.00269 -0.00145 1.06551 D22 -0.12784 0.00021 0.00793 0.00150 0.00952 -0.11832 D23 1.97892 -0.00031 0.00655 0.00377 0.01035 1.98928 D24 -2.15811 -0.00007 0.00680 0.00460 0.01141 -2.14670 D25 -2.30514 0.00039 0.01748 -0.00238 0.01522 -2.28992 D26 -0.19837 -0.00013 0.01610 -0.00011 0.01604 -0.18233 D27 1.94778 0.00011 0.01635 0.00072 0.01711 1.96489 D28 1.88583 0.00049 0.01072 0.00384 0.01453 1.90035 D29 -2.29059 -0.00004 0.00934 0.00611 0.01535 -2.27524 D30 -0.14444 0.00020 0.00958 0.00694 0.01642 -0.12802 D31 -1.46322 0.00047 -0.05407 0.08789 0.03409 -1.42913 D32 0.60590 0.00023 -0.05404 0.08968 0.03567 0.64157 D33 2.72323 0.00021 -0.05153 0.08366 0.03184 2.75508 D34 0.41515 -0.00106 -0.03436 -0.00578 -0.04057 0.37459 D35 -2.74862 -0.00084 -0.02121 -0.00652 -0.02816 -2.77678 D36 -3.00202 0.00035 -0.00802 -0.00577 -0.01379 -3.01581 D37 1.17786 0.00060 -0.00410 -0.00641 -0.01051 1.16735 D38 -0.91299 0.00049 -0.00578 -0.00683 -0.01263 -0.92563 D39 -0.89547 -0.00074 -0.01621 -0.01049 -0.02672 -0.92219 D40 -2.99878 -0.00049 -0.01230 -0.01112 -0.02344 -3.02222 D41 1.19355 -0.00060 -0.01398 -0.01155 -0.02556 1.16799 D42 1.21291 -0.00029 -0.01475 -0.01020 -0.02491 1.18799 D43 -0.89040 -0.00004 -0.01083 -0.01084 -0.02163 -0.91203 D44 -2.98125 -0.00015 -0.01251 -0.01127 -0.02376 -3.00501 D45 2.78188 0.00045 0.02234 -0.00531 0.01711 2.79899 D46 0.63743 -0.00030 0.02114 -0.00578 0.01529 0.65272 D47 -1.46444 0.00007 0.02474 -0.00300 0.02173 -1.44271 D48 -0.16142 0.00039 0.01622 0.00142 0.01741 -0.14400 D49 3.00304 0.00016 0.00273 0.00217 0.00463 3.00767 D50 -2.25537 0.00018 0.01210 -0.00434 0.00774 -2.24763 D51 0.90908 -0.00005 -0.00139 -0.00360 -0.00504 0.90404 D52 1.91146 0.00013 0.01429 -0.00587 0.00837 1.91984 D53 -1.20727 -0.00010 0.00080 -0.00512 -0.00441 -1.21168 D54 -2.48226 0.00029 -0.00140 0.03253 0.03125 -2.45101 D55 -0.45658 0.00039 0.00020 0.03786 0.03796 -0.41862 D56 1.63939 0.00046 -0.00057 0.03728 0.03670 1.67609 D57 2.74880 0.00017 0.01617 -0.00710 0.00907 2.75787 D58 -1.43944 -0.00009 0.01253 -0.00622 0.00635 -1.43309 D59 0.67906 0.00017 0.01554 -0.00599 0.00952 0.68858 Item Value Threshold Converged? Maximum Force 0.002251 0.002500 YES RMS Force 0.000565 0.001667 YES Maximum Displacement 0.101513 0.010000 NO RMS Displacement 0.020004 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567998 0.000000 3 O 1.452843 2.409461 0.000000 4 C 1.528153 2.583103 2.429453 0.000000 5 C 2.448929 1.551297 2.373074 3.380981 0.000000 6 O 2.488921 1.398970 3.585713 2.793259 2.479540 7 C 2.307159 2.436928 1.359246 3.163281 1.530238 8 C 2.545224 3.948634 2.919242 1.528520 4.589651 9 O 2.382727 2.870656 2.829430 1.420781 3.122870 10 O 3.406046 2.450057 3.438108 3.830722 1.413778 11 O 3.436074 3.606594 2.259994 4.083500 2.442066 12 O 3.742932 4.930317 4.154048 2.357631 5.509894 13 H 1.093792 2.225178 2.051798 2.160116 3.305431 14 H 2.181694 1.094839 2.958694 3.425215 2.173286 15 H 2.133041 2.831454 3.362994 1.100338 3.958140 16 H 3.228252 2.199525 3.019219 4.373582 1.099797 17 H 2.802099 1.911600 3.690748 2.760352 2.461952 18 H 2.860629 4.329222 3.383302 2.173940 5.192469 19 H 2.733653 4.182539 2.517963 2.157198 4.499645 20 H 3.187734 3.826463 3.553272 1.920343 4.065093 21 H 3.828021 3.184494 3.535259 4.134938 1.935170 22 H 4.441529 5.723083 4.615643 3.183916 6.180431 6 7 8 9 10 6 O 0.000000 7 C 3.551115 0.000000 8 C 4.312581 3.921458 0.000000 9 O 2.863394 2.968906 2.409631 0.000000 10 O 2.652182 2.437244 5.110794 3.064823 0.000000 11 O 4.632129 1.203980 4.601335 3.650096 2.953694 12 O 4.969886 4.927914 1.431289 2.676202 5.715008 13 H 3.106288 3.146922 2.784943 3.333803 4.396977 14 H 2.014031 3.085943 4.676645 3.929271 3.233203 15 H 2.594621 4.068641 2.154867 2.078411 4.316023 16 H 3.168304 2.143130 5.537473 4.220020 2.067995 17 H 0.974843 3.450945 4.265900 2.349186 2.158069 18 H 4.729507 4.579676 1.100363 3.361934 5.886411 19 H 4.808872 3.499651 1.096757 2.717264 5.094552 20 H 3.705680 3.765547 2.362404 0.974225 3.886718 21 H 3.510985 2.364240 5.220818 3.181528 0.972427 22 H 5.872934 5.407691 1.967034 3.428196 6.405921 11 12 13 14 15 11 O 0.000000 12 O 5.474249 0.000000 13 H 4.245526 4.101769 0.000000 14 H 4.236123 5.772967 2.355928 0.000000 15 H 5.070886 2.658814 2.465463 3.534239 0.000000 16 H 2.825511 6.546796 3.871348 2.309220 4.901966 17 H 4.384249 4.720404 3.640841 2.782584 2.706635 18 H 5.346604 2.097191 2.660828 4.847913 2.448912 19 H 3.961563 2.094643 3.045909 4.906607 3.058446 20 H 4.276595 2.095591 4.027827 4.868711 2.436291 21 H 2.475642 5.748394 4.867448 4.010540 4.785031 22 H 5.797651 0.967900 4.750285 6.554830 3.592252 16 17 18 19 20 16 H 0.000000 17 H 3.316291 0.000000 18 H 6.043130 4.881805 0.000000 19 H 5.384947 4.713154 1.787736 0.000000 20 H 5.162608 3.136380 3.385090 2.719852 0.000000 21 H 2.537443 2.919761 6.095843 5.039405 3.873394 22 H 7.196624 5.602825 2.491211 2.237142 2.780166 21 22 21 H 0.000000 22 H 6.328109 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196998 -0.243214 -1.142171 2 6 0 1.092499 -1.077514 -0.826322 3 8 0 0.196436 1.150359 -1.024200 4 6 0 -1.344426 -0.523826 -0.172677 5 6 0 2.004191 -0.065711 -0.083629 6 8 0 0.845069 -2.257394 -0.116549 7 6 0 1.262101 1.268410 -0.188753 8 6 0 -2.551931 0.383457 -0.407501 9 8 0 -0.854021 -0.329522 1.146553 10 8 0 2.206355 -0.446727 1.262746 11 8 0 1.562005 2.293254 0.367412 12 8 0 -3.450468 0.114078 0.673542 13 1 0 -0.538300 -0.383588 -2.171826 14 1 0 1.566323 -1.363525 -1.770971 15 1 0 -1.648970 -1.571075 -0.318506 16 1 0 2.971799 0.041743 -0.595235 17 1 0 0.769989 -1.995115 0.819342 18 1 0 -3.019214 0.159938 -1.378317 19 1 0 -2.227256 1.431041 -0.402048 20 1 0 -1.648317 -0.200490 1.695697 21 1 0 2.181966 0.367349 1.794066 22 1 0 -4.043652 0.871730 0.778071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4042896 0.7392761 0.6250487 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.7225766220 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956786476 A.U. after 11 cycles Convg = 0.5781D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001770736 RMS 0.000392920 Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 1.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00388 0.00469 0.00659 0.00998 Eigenvalues --- 0.01380 0.01395 0.01582 0.02224 0.03762 Eigenvalues --- 0.04281 0.04419 0.04662 0.05184 0.05531 Eigenvalues --- 0.05855 0.05880 0.06189 0.06293 0.06611 Eigenvalues --- 0.07704 0.07896 0.08110 0.10971 0.11801 Eigenvalues --- 0.13462 0.14029 0.15524 0.16083 0.16178 Eigenvalues --- 0.16469 0.17711 0.18577 0.19757 0.20786 Eigenvalues --- 0.22391 0.23044 0.25435 0.27377 0.27497 Eigenvalues --- 0.28511 0.31244 0.33128 0.34327 0.34468 Eigenvalues --- 0.34497 0.34611 0.34736 0.34891 0.41276 Eigenvalues --- 0.41575 0.41802 0.42001 0.45676 0.51157 Eigenvalues --- 0.51233 0.51452 0.51702 0.74547 0.98040 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.371 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.85168 0.40224 -0.14538 -0.10854 Cosine: 0.778 > 0.500 Length: 1.241 GDIIS step was calculated using 4 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03426372 RMS(Int)= 0.00048855 Iteration 2 RMS(Cart)= 0.00064370 RMS(Int)= 0.00010133 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00010133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96309 -0.00045 -0.00142 0.00092 -0.00062 2.96247 R2 2.74548 -0.00068 -0.00484 -0.00414 -0.00908 2.73640 R3 2.88779 -0.00108 -0.00219 -0.00246 -0.00464 2.88315 R4 2.06697 -0.00011 0.00045 -0.00010 0.00035 2.06732 R5 2.93153 0.00017 0.00302 -0.00174 0.00130 2.93283 R6 2.64367 0.00034 0.00176 -0.00043 0.00133 2.64500 R7 2.06895 -0.00077 -0.00064 -0.00131 -0.00195 2.06700 R8 2.56860 -0.00177 -0.00459 -0.00589 -0.01042 2.55818 R9 2.88848 -0.00033 -0.00064 -0.00119 -0.00182 2.88666 R10 2.68489 0.00045 0.00110 0.00213 0.00323 2.68811 R11 2.07934 0.00005 0.00042 -0.00035 0.00006 2.07940 R12 2.89173 -0.00102 -0.00456 -0.00147 -0.00590 2.88583 R13 2.67165 -0.00018 0.00109 0.00013 0.00122 2.67288 R14 2.07831 -0.00011 -0.00034 -0.00029 -0.00063 2.07768 R15 1.84219 0.00088 0.00069 -0.00041 0.00027 1.84246 R16 2.27519 0.00121 0.00127 0.00157 0.00285 2.27804 R17 2.70474 0.00000 0.00058 -0.00024 0.00033 2.70508 R18 2.07938 -0.00025 -0.00018 -0.00025 -0.00044 2.07895 R19 2.07257 -0.00015 -0.00010 -0.00026 -0.00036 2.07221 R20 1.84102 0.00033 0.00009 -0.00003 0.00006 1.84107 R21 1.83762 -0.00002 0.00013 0.00026 0.00039 1.83801 R22 1.82907 0.00023 -0.00004 0.00042 0.00038 1.82944 A1 1.84555 -0.00003 -0.00080 0.00577 0.00459 1.85014 A2 1.97360 -0.00051 -0.00393 -0.00285 -0.00671 1.96688 A3 1.95838 0.00025 0.00120 -0.00304 -0.00180 1.95658 A4 1.90494 0.00036 0.00339 0.00217 0.00576 1.91070 A5 1.85880 0.00016 0.00263 -0.00051 0.00218 1.86098 A6 1.91703 -0.00018 -0.00180 -0.00097 -0.00291 1.91413 A7 1.80566 -0.00040 0.00054 0.00074 0.00088 1.80654 A8 1.98832 0.00092 -0.00098 0.00384 0.00300 1.99133 A9 1.89770 -0.00019 0.00053 -0.00139 -0.00078 1.89691 A10 1.99449 -0.00028 0.00056 -0.00330 -0.00261 1.99188 A11 1.90617 0.00040 0.00196 0.00410 0.00617 1.91234 A12 1.86918 -0.00043 -0.00233 -0.00365 -0.00605 1.86313 A13 1.92360 0.00034 0.00318 0.00658 0.00924 1.93284 A14 1.96785 -0.00015 0.00402 0.00167 0.00566 1.97352 A15 1.88052 0.00006 -0.00147 -0.00174 -0.00319 1.87732 A16 1.87392 0.00009 -0.00131 0.00198 0.00059 1.87452 A17 1.91150 0.00011 -0.00143 0.00161 0.00024 1.91174 A18 1.90278 0.00014 0.00143 -0.00115 0.00022 1.90301 A19 1.92703 -0.00026 -0.00124 -0.00247 -0.00374 1.92330 A20 1.82425 -0.00004 -0.00163 0.00151 -0.00030 1.82395 A21 1.94356 -0.00003 0.00243 0.00006 0.00246 1.94602 A22 1.93700 0.00023 0.00015 0.00051 0.00076 1.93776 A23 1.94952 -0.00006 -0.00268 -0.00627 -0.00886 1.94065 A24 1.88549 -0.00018 0.00337 0.00244 0.00585 1.89134 A25 1.92147 0.00007 -0.00161 0.00172 0.00010 1.92157 A26 1.84813 -0.00154 0.00168 -0.00934 -0.00766 1.84047 A27 1.92486 0.00024 0.00093 0.00376 0.00445 1.92931 A28 2.15693 0.00011 -0.00070 -0.00068 -0.00132 2.15561 A29 2.20135 -0.00035 -0.00009 -0.00306 -0.00309 2.19826 A30 1.84231 0.00033 0.00023 -0.00009 0.00014 1.84245 A31 1.92884 -0.00025 0.00026 -0.00034 -0.00008 1.92876 A32 1.90957 0.00007 0.00099 0.00074 0.00173 1.91130 A33 1.94072 -0.00004 -0.00100 0.00004 -0.00095 1.93977 A34 1.94105 -0.00018 -0.00029 -0.00034 -0.00062 1.94043 A35 1.90088 0.00007 -0.00014 -0.00001 -0.00016 1.90073 A36 1.83390 -0.00018 0.00017 -0.00075 -0.00059 1.83331 A37 1.86621 0.00012 -0.00226 -0.00153 -0.00379 1.86241 A38 1.89545 -0.00043 -0.00061 -0.00190 -0.00251 1.89295 D1 0.32593 -0.00030 -0.00546 -0.03053 -0.03590 0.29003 D2 2.50155 -0.00039 -0.00495 -0.03183 -0.03674 2.46480 D3 -1.69876 -0.00048 -0.00815 -0.03498 -0.04304 -1.74180 D4 -1.75751 -0.00044 -0.00684 -0.03532 -0.04212 -1.79964 D5 0.41810 -0.00052 -0.00633 -0.03662 -0.04296 0.37513 D6 2.50098 -0.00061 -0.00954 -0.03977 -0.04926 2.45172 D7 2.34547 -0.00000 -0.00222 -0.02929 -0.03152 2.31395 D8 -1.76211 -0.00008 -0.00170 -0.03060 -0.03236 -1.79447 D9 0.32078 -0.00018 -0.00491 -0.03374 -0.03866 0.28212 D10 -0.44279 0.00016 0.00325 0.03928 0.04261 -0.40018 D11 1.68540 -0.00027 -0.00005 0.04045 0.04048 1.72587 D12 -2.52918 -0.00020 0.00103 0.04015 0.04130 -2.48788 D13 3.05019 -0.00005 -0.00898 0.00216 -0.00700 3.04319 D14 0.93882 -0.00014 -0.00882 0.00029 -0.00866 0.93016 D15 -1.13692 0.00009 -0.00580 0.00306 -0.00288 -1.13980 D16 1.00128 0.00006 -0.00777 -0.00472 -0.01239 0.98889 D17 -1.11009 -0.00003 -0.00761 -0.00660 -0.01404 -1.12414 D18 3.09735 0.00020 -0.00459 -0.00382 -0.00827 3.08909 D19 -1.03056 -0.00024 -0.01184 -0.00481 -0.01667 -1.04723 D20 3.14125 -0.00033 -0.01168 -0.00668 -0.01833 3.12292 D21 1.06551 -0.00010 -0.00866 -0.00390 -0.01255 1.05296 D22 -0.11832 0.00012 0.00474 0.01249 0.01723 -0.10109 D23 1.98928 0.00001 0.00184 0.00592 0.00773 1.99701 D24 -2.14670 0.00025 0.00162 0.00854 0.01017 -2.13653 D25 -2.28992 -0.00057 0.00525 0.00914 0.01442 -2.27550 D26 -0.18233 -0.00069 0.00235 0.00258 0.00492 -0.17741 D27 1.96489 -0.00045 0.00213 0.00520 0.00736 1.97224 D28 1.90035 -0.00013 0.00644 0.01304 0.01947 1.91982 D29 -2.27524 -0.00024 0.00353 0.00648 0.00997 -2.26527 D30 -0.12802 -0.00000 0.00332 0.00910 0.01240 -0.11562 D31 -1.42913 0.00017 0.02350 -0.04626 -0.02258 -1.45171 D32 0.64157 0.00013 0.02395 -0.04486 -0.02110 0.62047 D33 2.75508 0.00015 0.02509 -0.04434 -0.01924 2.73583 D34 0.37459 -0.00007 0.00036 -0.03201 -0.03178 0.34281 D35 -2.77678 -0.00018 0.00366 -0.03050 -0.02700 -2.80378 D36 -3.01581 0.00001 0.00415 -0.02585 -0.02169 -3.03749 D37 1.16735 -0.00000 0.00507 -0.02566 -0.02058 1.14677 D38 -0.92563 0.00002 0.00446 -0.02591 -0.02144 -0.94707 D39 -0.92219 0.00007 0.00399 -0.02586 -0.02187 -0.94406 D40 -3.02222 0.00005 0.00491 -0.02567 -0.02077 -3.04299 D41 1.16799 0.00008 0.00430 -0.02592 -0.02162 1.14637 D42 1.18799 -0.00009 0.00245 -0.02860 -0.02616 1.16183 D43 -0.91203 -0.00011 0.00337 -0.02842 -0.02506 -0.93709 D44 -3.00501 -0.00008 0.00276 -0.02867 -0.02591 -3.03093 D45 2.79899 0.00012 0.00741 0.03490 0.04232 2.84131 D46 0.65272 0.00019 0.00430 0.03297 0.03725 0.68997 D47 -1.44271 0.00011 0.00423 0.03491 0.03915 -1.40355 D48 -0.14400 -0.00000 -0.00276 0.01109 0.00823 -0.13578 D49 3.00767 0.00010 -0.00614 0.00951 0.00329 3.01096 D50 -2.24763 0.00010 -0.00320 0.01344 0.01017 -2.23746 D51 0.90404 0.00020 -0.00658 0.01186 0.00524 0.90928 D52 1.91984 0.00016 -0.00182 0.01358 0.01171 1.93154 D53 -1.21168 0.00027 -0.00521 0.01201 0.00677 -1.20491 D54 -2.45101 0.00026 0.01496 -0.00811 0.00695 -2.44406 D55 -0.41862 0.00015 0.01281 -0.01016 0.00253 -0.41609 D56 1.67609 -0.00006 0.01421 -0.01003 0.00419 1.68028 D57 2.75787 0.00023 0.00045 0.02465 0.02509 2.78296 D58 -1.43309 0.00011 0.00034 0.02421 0.02456 -1.40853 D59 0.68858 0.00004 -0.00072 0.02399 0.02327 0.71185 Item Value Threshold Converged? Maximum Force 0.001771 0.002500 YES RMS Force 0.000393 0.001667 YES Maximum Displacement 0.120031 0.010000 NO RMS Displacement 0.034240 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567673 0.000000 3 O 1.448040 2.409612 0.000000 4 C 1.525695 2.575052 2.428515 0.000000 5 C 2.450065 1.551987 2.369687 3.400967 0.000000 6 O 2.491635 1.399674 3.575767 2.776219 2.478622 7 C 2.306078 2.434738 1.353731 3.188912 1.527116 8 C 2.547151 3.944714 2.920107 1.527555 4.604590 9 O 2.379282 2.852826 2.836526 1.422488 3.153008 10 O 3.413310 2.453211 3.425034 3.864596 1.414425 11 O 3.438606 3.605614 2.255560 4.122815 2.438618 12 O 3.744339 4.922443 4.168006 2.357112 5.541951 13 H 1.093979 2.223745 2.049421 2.155979 3.295226 14 H 2.180066 1.093807 2.978588 3.404178 2.177670 15 H 2.131372 2.824019 3.360567 1.100371 3.979615 16 H 3.225215 2.200432 3.024099 4.386594 1.099463 17 H 2.810502 1.907048 3.669710 2.774881 2.446412 18 H 2.854242 4.323932 3.363885 2.172856 5.192686 19 H 2.748176 4.188025 2.533662 2.157475 4.514805 20 H 3.190130 3.805378 3.579539 1.921443 4.100478 21 H 3.829685 3.183613 3.511882 4.173764 1.933302 22 H 4.448809 5.722937 4.640079 3.186321 6.221697 6 7 8 9 10 6 O 0.000000 7 C 3.542226 0.000000 8 C 4.298222 3.943349 0.000000 9 O 2.807588 3.016596 2.410402 0.000000 10 O 2.652706 2.427812 5.132707 3.103303 0.000000 11 O 4.623854 1.205487 4.637746 3.721498 2.941353 12 O 4.939275 4.977081 1.431466 2.688771 5.760657 13 H 3.121000 3.135023 2.793171 3.330350 4.398553 14 H 2.009456 3.095795 4.667648 3.905761 3.235379 15 H 2.591646 4.091522 2.154210 2.077280 4.363602 16 H 3.170595 2.144516 5.549261 4.248784 2.068372 17 H 0.974988 3.429012 4.272384 2.313038 2.141787 18 H 4.733470 4.575951 1.100132 3.363614 5.902049 19 H 4.792986 3.523887 1.096565 2.708958 5.098583 20 H 3.632876 3.833290 2.376429 0.974254 3.926531 21 H 3.507832 2.348100 5.244988 3.239689 0.972634 22 H 5.846422 5.468774 1.965661 3.448324 6.456955 11 12 13 14 15 11 O 0.000000 12 O 5.552498 0.000000 13 H 4.235400 4.101155 0.000000 14 H 4.246300 5.751480 2.347597 0.000000 15 H 5.108236 2.645380 2.456581 3.497940 0.000000 16 H 2.824079 6.575278 3.851050 2.315869 4.910838 17 H 4.361528 4.724305 3.661453 2.772754 2.755669 18 H 5.351015 2.096500 2.659398 4.833076 2.456792 19 H 3.994701 2.094215 3.077200 4.923114 3.059725 20 H 4.380722 2.119140 4.030268 4.839464 2.419127 21 H 2.455124 5.809922 4.861943 4.011539 4.838461 22 H 5.891640 0.968100 4.754825 6.544714 3.579122 16 17 18 19 20 16 H 0.000000 17 H 3.301572 0.000000 18 H 6.034578 4.908244 0.000000 19 H 5.405901 4.698762 1.787294 0.000000 20 H 5.198566 3.086057 3.399118 2.730496 0.000000 21 H 2.537067 2.902125 6.107966 5.038664 3.943608 22 H 7.237375 5.605984 2.479681 2.240857 2.817264 21 22 21 H 0.000000 22 H 6.395683 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204846 -0.194432 -1.140193 2 6 0 1.060526 -1.071365 -0.844528 3 8 0 0.213622 1.181118 -0.968245 4 6 0 -1.363717 -0.495547 -0.194627 5 6 0 2.012405 -0.095689 -0.102472 6 8 0 0.787202 -2.249981 -0.140793 7 6 0 1.301897 1.254558 -0.166466 8 6 0 -2.551503 0.446006 -0.384534 9 8 0 -0.873329 -0.380272 1.135676 10 8 0 2.226096 -0.498042 1.236575 11 8 0 1.643073 2.261457 0.401823 12 8 0 -3.472525 0.118171 0.661095 13 1 0 -0.540423 -0.292272 -2.176825 14 1 0 1.510402 -1.369424 -1.795941 15 1 0 -1.689228 -1.528090 -0.391386 16 1 0 2.973913 -0.006450 -0.628169 17 1 0 0.753158 -1.989875 0.798243 18 1 0 -3.006543 0.297521 -1.375080 19 1 0 -2.211818 1.485346 -0.301813 20 1 0 -1.668832 -0.299172 1.692246 21 1 0 2.226277 0.311795 1.775259 22 1 0 -4.068584 0.869814 0.791338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4185795 0.7327774 0.6189103 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.2479804403 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956800163 A.U. after 12 cycles Convg = 0.4627D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001356850 RMS 0.000390316 Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D-01 RLast= 1.94D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00276 0.00374 0.00443 0.00752 0.00954 Eigenvalues --- 0.01379 0.01523 0.01554 0.02224 0.03713 Eigenvalues --- 0.04226 0.04398 0.04668 0.05301 0.05502 Eigenvalues --- 0.05834 0.05859 0.06170 0.06365 0.06591 Eigenvalues --- 0.07726 0.07935 0.08074 0.10980 0.12057 Eigenvalues --- 0.13450 0.13997 0.15928 0.16105 0.16263 Eigenvalues --- 0.16440 0.17917 0.19124 0.19977 0.20997 Eigenvalues --- 0.22451 0.23361 0.25459 0.27430 0.27886 Eigenvalues --- 0.28787 0.31503 0.33064 0.34319 0.34444 Eigenvalues --- 0.34488 0.34604 0.34705 0.34842 0.41341 Eigenvalues --- 0.41597 0.41808 0.41892 0.46379 0.51149 Eigenvalues --- 0.51234 0.51464 0.51926 0.74492 0.97959 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.035 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.36510 0.70662 -0.01813 0.05318 -0.16523 DIIS coeff's: 0.05847 Cosine: 0.833 > 0.500 Length: 0.881 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01548598 RMS(Int)= 0.00024513 Iteration 2 RMS(Cart)= 0.00024579 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96247 0.00094 0.00044 0.00103 0.00144 2.96391 R2 2.73640 0.00136 0.00243 0.00073 0.00314 2.73954 R3 2.88315 0.00024 0.00147 -0.00045 0.00102 2.88417 R4 2.06732 -0.00007 0.00010 -0.00048 -0.00038 2.06694 R5 2.93283 -0.00012 0.00040 -0.00065 -0.00026 2.93257 R6 2.64500 0.00055 -0.00068 0.00002 -0.00066 2.64434 R7 2.06700 -0.00003 0.00070 -0.00086 -0.00016 2.06683 R8 2.55818 0.00061 0.00340 -0.00080 0.00265 2.56083 R9 2.88666 -0.00055 0.00045 -0.00120 -0.00075 2.88591 R10 2.68811 0.00040 -0.00105 0.00135 0.00030 2.68841 R11 2.07940 -0.00008 0.00017 -0.00038 -0.00021 2.07919 R12 2.88583 0.00048 0.00154 0.00076 0.00232 2.88815 R13 2.67288 0.00010 -0.00009 -0.00041 -0.00050 2.67238 R14 2.07768 -0.00007 0.00020 -0.00016 0.00005 2.07773 R15 1.84246 0.00084 -0.00010 0.00066 0.00055 1.84301 R16 2.27804 -0.00002 -0.00126 0.00048 -0.00078 2.27726 R17 2.70508 -0.00010 0.00014 -0.00044 -0.00030 2.70477 R18 2.07895 0.00006 0.00027 -0.00028 -0.00000 2.07894 R19 2.07221 0.00002 0.00027 -0.00028 -0.00001 2.07220 R20 1.84107 0.00002 -0.00018 0.00028 0.00011 1.84118 R21 1.83801 -0.00005 -0.00012 0.00008 -0.00004 1.83797 R22 1.82944 0.00008 -0.00038 0.00044 0.00006 1.82950 A1 1.85014 0.00013 -0.00211 0.00165 -0.00054 1.84960 A2 1.96688 0.00100 0.00122 -0.00132 -0.00008 1.96680 A3 1.95658 -0.00056 0.00156 -0.00143 0.00013 1.95671 A4 1.91070 -0.00094 -0.00310 0.00033 -0.00273 1.90796 A5 1.86098 0.00025 0.00021 0.00029 0.00047 1.86145 A6 1.91413 0.00005 0.00192 0.00063 0.00253 1.91666 A7 1.80654 -0.00034 -0.00009 -0.00026 -0.00043 1.80611 A8 1.99133 0.00080 -0.00272 0.00499 0.00228 1.99360 A9 1.89691 -0.00010 0.00199 -0.00319 -0.00121 1.89570 A10 1.99188 -0.00028 0.00208 -0.00097 0.00112 1.99299 A11 1.91234 0.00023 -0.00276 0.00214 -0.00060 1.91174 A12 1.86313 -0.00029 0.00144 -0.00273 -0.00129 1.86184 A13 1.93284 -0.00039 -0.00329 0.00163 -0.00159 1.93125 A14 1.97352 -0.00039 0.00025 -0.00036 -0.00013 1.97339 A15 1.87732 0.00064 -0.00094 0.00013 -0.00078 1.87654 A16 1.87452 0.00009 -0.00038 0.00301 0.00257 1.87709 A17 1.91174 -0.00065 -0.00145 -0.00019 -0.00158 1.91015 A18 1.90301 0.00012 0.00013 -0.00050 -0.00041 1.90259 A19 1.92330 0.00022 0.00257 -0.00213 0.00042 1.92372 A20 1.82395 0.00064 -0.00057 0.00126 0.00070 1.82465 A21 1.94602 -0.00098 0.00015 -0.00020 -0.00009 1.94593 A22 1.93776 0.00033 -0.00092 0.00145 0.00056 1.93832 A23 1.94065 0.00029 0.00283 -0.00231 0.00055 1.94121 A24 1.89134 -0.00051 -0.00103 -0.00094 -0.00197 1.88937 A25 1.92157 0.00026 -0.00050 0.00069 0.00020 1.92177 A26 1.84047 0.00035 0.00505 -0.00346 0.00159 1.84206 A27 1.92931 -0.00015 -0.00145 0.00070 -0.00073 1.92857 A28 2.15561 0.00041 0.00000 0.00078 0.00070 2.15631 A29 2.19826 -0.00025 0.00158 -0.00147 0.00004 2.19830 A30 1.84245 -0.00025 -0.00092 -0.00012 -0.00105 1.84140 A31 1.92876 -0.00008 0.00018 -0.00097 -0.00081 1.92795 A32 1.91130 -0.00007 -0.00024 0.00016 -0.00008 1.91122 A33 1.93977 0.00024 -0.00017 0.00138 0.00120 1.94097 A34 1.94043 0.00012 0.00096 -0.00059 0.00037 1.94081 A35 1.90073 0.00003 0.00018 0.00012 0.00030 1.90103 A36 1.83331 0.00014 0.00108 -0.00085 0.00023 1.83354 A37 1.86241 0.00073 -0.00028 0.00221 0.00193 1.86434 A38 1.89295 -0.00002 0.00170 -0.00146 0.00025 1.89319 D1 0.29003 0.00010 0.01430 -0.00727 0.00706 0.29709 D2 2.46480 -0.00001 0.01519 -0.00568 0.00953 2.47433 D3 -1.74180 0.00005 0.01667 -0.00819 0.00849 -1.73331 D4 -1.79964 0.00060 0.01876 -0.00799 0.01080 -1.78883 D5 0.37513 0.00049 0.01965 -0.00639 0.01327 0.38840 D6 2.45172 0.00055 0.02113 -0.00891 0.01223 2.46395 D7 2.31395 0.00019 0.01406 -0.00668 0.00738 2.32132 D8 -1.79447 0.00008 0.01494 -0.00509 0.00984 -1.78463 D9 0.28212 0.00015 0.01643 -0.00760 0.00880 0.29092 D10 -0.40018 -0.00026 -0.01800 0.01173 -0.00627 -0.40645 D11 1.72587 0.00049 -0.01951 0.01131 -0.00821 1.71767 D12 -2.48788 0.00019 -0.01877 0.01240 -0.00639 -2.49427 D13 3.04319 0.00012 -0.00675 0.01349 0.00672 3.04991 D14 0.93016 0.00073 -0.00457 0.01386 0.00932 0.93948 D15 -1.13980 0.00008 -0.00684 0.01469 0.00787 -1.13193 D16 0.98889 -0.00004 -0.00278 0.01204 0.00924 0.99814 D17 -1.12414 0.00057 -0.00060 0.01241 0.01184 -1.11230 D18 3.08909 -0.00008 -0.00286 0.01324 0.01039 3.09948 D19 -1.04723 0.00016 -0.00229 0.01113 0.00880 -1.03843 D20 3.12292 0.00077 -0.00011 0.01150 0.01140 3.13432 D21 1.05296 0.00013 -0.00237 0.01233 0.00995 1.06291 D22 -0.10109 0.00008 -0.00615 0.00091 -0.00523 -0.10632 D23 1.99701 0.00029 -0.00298 -0.00120 -0.00419 1.99282 D24 -2.13653 0.00016 -0.00418 0.00061 -0.00358 -2.14011 D25 -2.27550 -0.00051 -0.00391 -0.00455 -0.00845 -2.28395 D26 -0.17741 -0.00030 -0.00074 -0.00666 -0.00740 -0.18481 D27 1.97224 -0.00043 -0.00195 -0.00486 -0.00680 1.96544 D28 1.91982 -0.00011 -0.00515 -0.00195 -0.00710 1.91272 D29 -2.26527 0.00010 -0.00198 -0.00406 -0.00606 -2.27133 D30 -0.11562 -0.00003 -0.00319 -0.00225 -0.00545 -0.12108 D31 -1.45171 0.00072 0.03146 0.01737 0.04888 -1.40283 D32 0.62047 0.00066 0.03082 0.02006 0.05088 0.67135 D33 2.73583 0.00057 0.02974 0.02022 0.04991 2.78574 D34 0.34281 0.00027 0.01446 -0.01165 0.00273 0.34554 D35 -2.80378 0.00028 0.01595 -0.01000 0.00586 -2.79792 D36 -3.03749 0.00001 0.01051 0.00514 0.01566 -3.02183 D37 1.14677 -0.00008 0.01118 0.00409 0.01528 1.16205 D38 -0.94707 -0.00003 0.01101 0.00445 0.01547 -0.93160 D39 -0.94406 0.00013 0.00855 0.00494 0.01349 -0.93057 D40 -3.04299 0.00003 0.00922 0.00389 0.01311 -3.02988 D41 1.14637 0.00009 0.00905 0.00425 0.01329 1.15966 D42 1.16183 0.00007 0.01088 0.00191 0.01279 1.17462 D43 -0.93709 -0.00002 0.01155 0.00087 0.01241 -0.92469 D44 -3.03093 0.00003 0.01138 0.00122 0.01259 -3.01833 D45 2.84131 -0.00047 -0.01968 0.00936 -0.01031 2.83101 D46 0.68997 -0.00000 -0.01850 0.00982 -0.00870 0.68127 D47 -1.40355 0.00012 -0.01933 0.01188 -0.00745 -1.41100 D48 -0.13578 -0.00029 -0.00457 0.00630 0.00168 -0.13410 D49 3.01096 -0.00031 -0.00609 0.00459 -0.00154 3.00942 D50 -2.23746 0.00034 -0.00588 0.00699 0.00107 -2.23639 D51 0.90928 0.00033 -0.00740 0.00529 -0.00215 0.90712 D52 1.93154 0.00018 -0.00641 0.00818 0.00176 1.93330 D53 -1.20491 0.00017 -0.00793 0.00648 -0.00146 -1.20637 D54 -2.44406 -0.00016 0.01123 0.00447 0.01573 -2.42833 D55 -0.41609 0.00021 0.01246 0.00446 0.01690 -0.39919 D56 1.68028 -0.00008 0.01267 0.00225 0.01492 1.69520 D57 2.78296 0.00004 -0.01351 0.00940 -0.00411 2.77885 D58 -1.40853 -0.00007 -0.01397 0.00890 -0.00506 -1.41360 D59 0.71185 0.00020 -0.01318 0.00960 -0.00359 0.70826 Item Value Threshold Converged? Maximum Force 0.001357 0.002500 YES RMS Force 0.000390 0.001667 YES Maximum Displacement 0.068708 0.010000 NO RMS Displacement 0.015535 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568434 0.000000 3 O 1.449703 2.411041 0.000000 4 C 1.526235 2.576068 2.427952 0.000000 5 C 2.450138 1.551848 2.371245 3.394798 0.000000 6 O 2.493835 1.399327 3.581151 2.783036 2.479112 7 C 2.307338 2.436258 1.355133 3.183444 1.528345 8 C 2.547162 3.945641 2.923065 1.527158 4.602905 9 O 2.379171 2.857971 2.827328 1.422644 3.142280 10 O 3.410901 2.452808 3.426358 3.852921 1.414163 11 O 3.439113 3.606497 2.256884 4.114180 2.439413 12 O 3.742798 4.921284 4.160723 2.355726 5.528467 13 H 1.093779 2.224367 2.051053 2.158149 3.297701 14 H 2.179772 1.093721 2.974994 3.407742 2.177045 15 H 2.133693 2.823250 3.362178 1.100262 3.970475 16 H 3.227121 2.200735 3.025091 4.382835 1.099488 17 H 2.790831 1.908046 3.664743 2.737739 2.465355 18 H 2.860515 4.326878 3.381447 2.171922 5.198712 19 H 2.741334 4.186805 2.529684 2.157064 4.515752 20 H 3.189051 3.810991 3.567164 1.921780 4.089076 21 H 3.820165 3.179853 3.508190 4.148512 1.934372 22 H 4.445611 5.720814 4.630864 3.184645 6.208255 6 7 8 9 10 6 O 0.000000 7 C 3.547403 0.000000 8 C 4.303472 3.943570 0.000000 9 O 2.830943 2.999757 2.408852 0.000000 10 O 2.654483 2.429092 5.126512 3.089033 0.000000 11 O 4.628467 1.205076 4.636202 3.697139 2.942014 12 O 4.947069 4.961409 1.431305 2.677987 5.738903 13 H 3.119076 3.138245 2.791464 3.331397 4.397598 14 H 2.008152 3.093535 4.668438 3.912072 3.236534 15 H 2.589899 4.085626 2.153475 2.077632 4.344177 16 H 3.168781 2.144143 5.549298 4.238540 2.068308 17 H 0.975280 3.438043 4.237158 2.300043 2.171322 18 H 4.730927 4.589494 1.100130 3.361556 5.899584 19 H 4.801269 3.525417 1.096559 2.713251 5.102757 20 H 3.658766 3.813321 2.371554 0.974312 3.911612 21 H 3.505282 2.347253 5.226007 3.204021 0.972614 22 H 5.854428 5.452349 1.965706 3.437777 6.437073 11 12 13 14 15 11 O 0.000000 12 O 5.529156 0.000000 13 H 4.238653 4.104044 0.000000 14 H 4.243964 5.754355 2.348263 0.000000 15 H 5.098501 2.649836 2.465138 3.505321 0.000000 16 H 2.823733 6.563844 3.857011 2.315967 4.906116 17 H 4.372714 4.682324 3.637779 2.779352 2.699121 18 H 5.365545 2.097201 2.665448 4.837353 2.450935 19 H 3.998036 2.094331 3.061301 4.915584 3.058557 20 H 4.350209 2.103687 4.030365 4.846972 2.422649 21 H 2.456127 5.768415 4.855198 4.011253 4.805819 22 H 5.867446 0.968131 4.754492 6.544868 3.583046 16 17 18 19 20 16 H 0.000000 17 H 3.325762 0.000000 18 H 6.044958 4.864753 0.000000 19 H 5.405181 4.679272 1.787479 0.000000 20 H 5.187094 3.072405 3.392268 2.732249 0.000000 21 H 2.543845 2.918220 6.096106 5.033739 3.904189 22 H 7.224978 5.567897 2.482522 2.240285 2.801801 21 22 21 H 0.000000 22 H 6.356385 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202386 -0.209983 -1.141683 2 6 0 1.068097 -1.077422 -0.836053 3 8 0 0.210163 1.170898 -0.984810 4 6 0 -1.358331 -0.502917 -0.189120 5 6 0 2.010103 -0.091096 -0.095770 6 8 0 0.802423 -2.255892 -0.129839 7 6 0 1.294432 1.256915 -0.176512 8 6 0 -2.553977 0.424312 -0.396213 9 8 0 -0.867857 -0.354039 1.137977 10 8 0 2.216599 -0.481404 1.247686 11 8 0 1.626686 2.269218 0.386568 12 8 0 -3.461010 0.122812 0.669163 13 1 0 -0.537630 -0.321304 -2.176851 14 1 0 1.523530 -1.375864 -1.784598 15 1 0 -1.676180 -1.541855 -0.362776 16 1 0 2.974679 -0.000573 -0.615648 17 1 0 0.716693 -1.987359 0.803816 18 1 0 -3.017246 0.241323 -1.377122 19 1 0 -2.220407 1.467865 -0.349639 20 1 0 -1.663285 -0.259535 1.692636 21 1 0 2.195030 0.330313 1.783062 22 1 0 -4.058842 0.875402 0.785270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4140529 0.7349605 0.6210268 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.4717855649 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956898088 A.U. after 11 cycles Convg = 0.6068D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000564981 RMS 0.000176295 Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.83D-01 RLast= 1.12D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00376 0.00422 0.00500 0.00758 0.01025 Eigenvalues --- 0.01381 0.01470 0.01555 0.02206 0.03842 Eigenvalues --- 0.04354 0.04373 0.04683 0.05304 0.05480 Eigenvalues --- 0.05782 0.05860 0.06208 0.06328 0.06781 Eigenvalues --- 0.07732 0.07943 0.08156 0.10973 0.11956 Eigenvalues --- 0.13476 0.13920 0.15831 0.16080 0.16219 Eigenvalues --- 0.16394 0.17723 0.19369 0.19706 0.20215 Eigenvalues --- 0.22437 0.23337 0.25411 0.27026 0.27988 Eigenvalues --- 0.28617 0.31356 0.33059 0.34266 0.34375 Eigenvalues --- 0.34510 0.34606 0.34683 0.34882 0.41308 Eigenvalues --- 0.41603 0.41813 0.41887 0.46092 0.51160 Eigenvalues --- 0.51247 0.51448 0.51548 0.74315 0.97978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.489 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.19695 -0.20008 0.01956 -0.13197 0.10743 DIIS coeff's: 0.00812 Cosine: 0.620 > 0.500 Length: 1.681 GDIIS step was calculated using 6 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00666713 RMS(Int)= 0.00004068 Iteration 2 RMS(Cart)= 0.00003401 RMS(Int)= 0.00003052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96391 0.00031 0.00002 0.00082 0.00087 2.96478 R2 2.73954 0.00037 0.00090 0.00018 0.00112 2.74066 R3 2.88417 -0.00013 0.00000 -0.00047 -0.00047 2.88369 R4 2.06694 -0.00002 -0.00019 0.00007 -0.00013 2.06681 R5 2.93257 0.00004 -0.00034 0.00071 0.00035 2.93292 R6 2.64434 0.00043 -0.00009 0.00111 0.00103 2.64537 R7 2.06683 -0.00007 -0.00029 -0.00002 -0.00031 2.06652 R8 2.56083 0.00005 0.00086 -0.00039 0.00046 2.56129 R9 2.88591 0.00004 -0.00011 -0.00003 -0.00015 2.88576 R10 2.68841 0.00031 -0.00005 0.00109 0.00105 2.68946 R11 2.07919 -0.00001 -0.00008 -0.00001 -0.00009 2.07910 R12 2.88815 -0.00011 0.00017 0.00025 0.00039 2.88854 R13 2.67238 0.00006 -0.00027 0.00032 0.00006 2.67244 R14 2.07773 -0.00003 0.00000 -0.00010 -0.00010 2.07764 R15 1.84301 0.00056 0.00043 0.00082 0.00125 1.84426 R16 2.27726 0.00029 -0.00009 0.00029 0.00020 2.27746 R17 2.70477 0.00006 -0.00005 0.00013 0.00008 2.70486 R18 2.07894 0.00001 -0.00011 0.00016 0.00005 2.07900 R19 2.07220 0.00002 -0.00005 0.00009 0.00004 2.07224 R20 1.84118 0.00012 0.00022 0.00003 0.00025 1.84143 R21 1.83797 -0.00016 -0.00004 -0.00034 -0.00038 1.83759 R22 1.82950 0.00005 0.00009 0.00004 0.00012 1.82963 A1 1.84960 -0.00006 -0.00057 -0.00015 -0.00060 1.84900 A2 1.96680 0.00050 0.00059 0.00251 0.00307 1.96987 A3 1.95671 -0.00013 0.00036 -0.00106 -0.00072 1.95599 A4 1.90796 -0.00023 0.00036 -0.00019 0.00012 1.90808 A5 1.86145 0.00008 -0.00039 -0.00065 -0.00108 1.86037 A6 1.91666 -0.00018 -0.00040 -0.00060 -0.00098 1.91568 A7 1.80611 -0.00011 -0.00059 -0.00010 -0.00060 1.80551 A8 1.99360 0.00050 0.00252 0.00188 0.00437 1.99797 A9 1.89570 -0.00010 -0.00048 -0.00155 -0.00205 1.89365 A10 1.99299 -0.00029 -0.00120 0.00049 -0.00076 1.99223 A11 1.91174 0.00016 0.00060 0.00013 0.00070 1.91244 A12 1.86184 -0.00015 -0.00080 -0.00095 -0.00173 1.86010 A13 1.93125 -0.00009 -0.00162 0.00160 0.00018 1.93143 A14 1.97339 -0.00038 -0.00146 0.00001 -0.00144 1.97195 A15 1.87654 0.00037 0.00102 0.00064 0.00165 1.87820 A16 1.87709 -0.00006 0.00007 -0.00085 -0.00077 1.87632 A17 1.91015 -0.00009 0.00010 -0.00021 -0.00013 1.91003 A18 1.90259 0.00020 0.00039 0.00015 0.00056 1.90315 A19 1.92372 -0.00003 -0.00012 0.00026 0.00013 1.92385 A20 1.82465 0.00015 0.00014 0.00005 0.00023 1.82489 A21 1.94593 -0.00044 -0.00147 -0.00042 -0.00190 1.94404 A22 1.93832 0.00021 0.00093 0.00115 0.00206 1.94038 A23 1.94121 0.00023 0.00071 -0.00077 -0.00008 1.94113 A24 1.88937 -0.00022 -0.00082 0.00041 -0.00042 1.88894 A25 1.92177 0.00008 0.00051 -0.00036 0.00016 1.92193 A26 1.84206 -0.00013 -0.00221 0.00228 0.00006 1.84212 A27 1.92857 0.00003 -0.00051 0.00090 0.00048 1.92905 A28 2.15631 -0.00002 0.00044 -0.00077 -0.00036 2.15595 A29 2.19830 -0.00002 0.00004 -0.00013 -0.00012 2.19818 A30 1.84140 0.00025 0.00037 0.00052 0.00089 1.84229 A31 1.92795 -0.00008 -0.00038 -0.00021 -0.00059 1.92736 A32 1.91122 -0.00011 -0.00032 -0.00045 -0.00077 1.91045 A33 1.94097 -0.00008 0.00030 -0.00013 0.00017 1.94114 A34 1.94081 -0.00003 -0.00012 0.00034 0.00022 1.94102 A35 1.90103 0.00005 0.00012 -0.00005 0.00007 1.90110 A36 1.83354 -0.00001 -0.00036 0.00053 0.00018 1.83372 A37 1.86434 0.00036 0.00088 0.00157 0.00245 1.86679 A38 1.89319 0.00003 -0.00032 0.00058 0.00026 1.89345 D1 0.29709 0.00008 0.00504 0.00183 0.00686 0.30396 D2 2.47433 -0.00006 0.00462 0.00351 0.00813 2.48246 D3 -1.73331 0.00000 0.00486 0.00241 0.00725 -1.72606 D4 -1.78883 0.00012 0.00463 0.00074 0.00537 -1.78347 D5 0.38840 -0.00002 0.00421 0.00242 0.00663 0.39503 D6 2.46395 0.00004 0.00445 0.00132 0.00575 2.46970 D7 2.32132 0.00008 0.00442 0.00041 0.00485 2.32617 D8 -1.78463 -0.00006 0.00399 0.00209 0.00611 -1.77852 D9 0.29092 -0.00000 0.00424 0.00099 0.00523 0.29616 D10 -0.40645 -0.00015 -0.00598 0.00501 -0.00100 -0.40745 D11 1.71767 0.00028 -0.00542 0.00782 0.00238 1.72005 D12 -2.49427 -0.00001 -0.00593 0.00663 0.00067 -2.49360 D13 3.04991 0.00001 -0.00022 -0.00273 -0.00291 3.04701 D14 0.93948 0.00011 -0.00010 -0.00292 -0.00298 0.93650 D15 -1.13193 -0.00002 -0.00052 -0.00311 -0.00361 -1.13554 D16 0.99814 -0.00007 -0.00015 -0.00396 -0.00413 0.99401 D17 -1.11230 0.00002 -0.00002 -0.00415 -0.00420 -1.11650 D18 3.09948 -0.00010 -0.00044 -0.00434 -0.00483 3.09465 D19 -1.03843 0.00007 0.00038 -0.00272 -0.00232 -1.04076 D20 3.13432 0.00016 0.00051 -0.00290 -0.00240 3.13192 D21 1.06291 0.00004 0.00008 -0.00310 -0.00303 1.05988 D22 -0.10632 -0.00001 -0.00240 -0.00727 -0.00967 -0.11599 D23 1.99282 0.00013 -0.00223 -0.00839 -0.01063 1.98220 D24 -2.14011 0.00006 -0.00197 -0.00832 -0.01030 -2.15041 D25 -2.28395 -0.00038 -0.00441 -0.00985 -0.01425 -2.29820 D26 -0.18481 -0.00024 -0.00424 -0.01097 -0.01520 -0.20001 D27 1.96544 -0.00030 -0.00397 -0.01090 -0.01488 1.95057 D28 1.91272 -0.00011 -0.00300 -0.00904 -0.01203 1.90069 D29 -2.27133 0.00003 -0.00283 -0.01016 -0.01298 -2.28431 D30 -0.12108 -0.00003 -0.00256 -0.01010 -0.01266 -0.13373 D31 -1.40283 0.00018 0.01027 0.00429 0.01451 -1.38832 D32 0.67135 0.00019 0.01044 0.00596 0.01646 0.68781 D33 2.78574 0.00010 0.00989 0.00576 0.01565 2.80139 D34 0.34554 0.00016 0.00445 -0.01010 -0.00562 0.33992 D35 -2.79792 0.00008 0.00371 -0.00634 -0.00259 -2.80051 D36 -3.02183 -0.00016 0.00122 -0.00835 -0.00712 -3.02895 D37 1.16205 -0.00017 0.00084 -0.00838 -0.00753 1.15452 D38 -0.93160 -0.00011 0.00113 -0.00789 -0.00676 -0.93836 D39 -0.93057 -0.00000 0.00162 -0.00767 -0.00605 -0.93662 D40 -3.02988 -0.00001 0.00124 -0.00770 -0.00646 -3.03634 D41 1.15966 0.00005 0.00152 -0.00721 -0.00569 1.15397 D42 1.17462 0.00002 0.00177 -0.00739 -0.00562 1.16900 D43 -0.92469 0.00002 0.00140 -0.00742 -0.00603 -0.93072 D44 -3.01833 0.00007 0.00168 -0.00693 -0.00526 -3.02359 D45 2.83101 -0.00021 -0.00591 0.00300 -0.00292 2.82809 D46 0.68127 0.00008 -0.00484 0.00271 -0.00212 0.67915 D47 -1.41100 -0.00009 -0.00531 0.00250 -0.00282 -1.41382 D48 -0.13410 -0.00011 -0.00119 0.01099 0.00982 -0.12428 D49 3.00942 -0.00002 -0.00044 0.00712 0.00670 3.01612 D50 -2.23639 0.00020 0.00011 0.01188 0.01199 -2.22440 D51 0.90712 0.00029 0.00086 0.00800 0.00887 0.91599 D52 1.93330 0.00010 -0.00043 0.01254 0.01211 1.94542 D53 -1.20637 0.00019 0.00032 0.00866 0.00899 -1.19737 D54 -2.42833 -0.00011 0.00205 -0.00493 -0.00292 -2.43125 D55 -0.39919 -0.00004 0.00173 -0.00562 -0.00386 -0.40305 D56 1.69520 -0.00012 0.00151 -0.00585 -0.00434 1.69086 D57 2.77885 0.00007 -0.00232 0.00878 0.00646 2.78531 D58 -1.41360 0.00008 -0.00239 0.00876 0.00638 -1.40722 D59 0.70826 0.00006 -0.00210 0.00883 0.00673 0.71499 Item Value Threshold Converged? Maximum Force 0.000565 0.002500 YES RMS Force 0.000176 0.001667 YES Maximum Displacement 0.027563 0.010000 NO RMS Displacement 0.006677 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568893 0.000000 3 O 1.450295 2.411336 0.000000 4 C 1.525985 2.578871 2.428324 0.000000 5 C 2.450063 1.552034 2.372006 3.393521 0.000000 6 O 2.498175 1.399870 3.586794 2.794788 2.479110 7 C 2.308173 2.436786 1.355377 3.185469 1.528550 8 C 2.545678 3.946630 2.919336 1.527079 4.599052 9 O 2.380841 2.862032 2.832057 1.423199 3.141705 10 O 3.403926 2.451407 3.422366 3.841456 1.414192 11 O 3.440272 3.607419 2.256976 4.117466 2.439617 12 O 3.742826 4.925407 4.161853 2.356488 5.529303 13 H 1.093711 2.224211 2.050710 2.157165 3.298928 14 H 2.178522 1.093557 2.970309 3.410138 2.177600 15 H 2.132861 2.827615 3.362101 1.100214 3.971251 16 H 3.232293 2.202349 3.030429 4.384929 1.099437 17 H 2.788976 1.909029 3.669684 2.736911 2.470869 18 H 2.854824 4.324802 3.370505 2.171443 5.191762 19 H 2.741711 4.186597 2.526705 2.156449 4.509380 20 H 3.190057 3.815643 3.569696 1.922480 4.088074 21 H 3.815809 3.180637 3.506688 4.139194 1.935919 22 H 4.446897 5.725880 4.633721 3.186344 6.210882 6 7 8 9 10 6 O 0.000000 7 C 3.553647 0.000000 8 C 4.314827 3.941230 0.000000 9 O 2.844296 3.006718 2.409123 0.000000 10 O 2.653309 2.429226 5.112417 3.075731 0.000000 11 O 4.636548 1.205179 4.634487 3.706730 2.945157 12 O 4.962464 4.966173 1.431348 2.682433 5.729349 13 H 3.120238 3.138170 2.789808 3.332260 4.392531 14 H 2.007227 3.088724 4.668033 3.915820 3.239819 15 H 2.603366 4.088455 2.153786 2.078170 4.335881 16 H 3.164381 2.143969 5.549526 4.238512 2.068406 17 H 0.975939 3.448990 4.237041 2.304245 2.174970 18 H 4.740260 4.580918 1.100157 3.361959 5.884703 19 H 4.810036 3.520387 1.096581 2.710097 5.084848 20 H 3.674980 3.818475 2.371286 0.974445 3.898257 21 H 3.508268 2.350428 5.212877 3.193209 0.972412 22 H 5.870580 5.459124 1.965966 3.444207 6.429595 11 12 13 14 15 11 O 0.000000 12 O 5.536610 0.000000 13 H 4.238373 4.101142 0.000000 14 H 4.238554 5.756831 2.346503 0.000000 15 H 5.102678 2.648353 2.462186 3.510828 0.000000 16 H 2.820481 6.567115 3.865494 2.319636 4.910010 17 H 4.387666 4.686242 3.632897 2.781169 2.696346 18 H 5.356623 2.097379 2.658482 4.833424 2.452942 19 H 3.992308 2.094538 3.064594 4.913965 3.058598 20 H 4.358169 2.108975 4.030481 4.851444 2.424501 21 H 2.463163 5.760554 4.852278 4.014328 4.799416 22 H 5.877379 0.968197 4.752342 6.547371 3.581633 16 17 18 19 20 16 H 0.000000 17 H 3.327905 0.000000 18 H 6.042655 4.862629 0.000000 19 H 5.403521 4.678257 1.787563 0.000000 20 H 5.186360 3.078751 3.393761 2.726623 0.000000 21 H 2.543756 2.926411 6.081835 5.015802 3.891817 22 H 7.230138 5.573934 2.480533 2.242624 2.808264 21 22 21 H 0.000000 22 H 6.350809 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201460 -0.210007 -1.139916 2 6 0 1.071679 -1.075427 -0.837281 3 8 0 0.209950 1.171910 -0.983701 4 6 0 -1.357738 -0.503325 -0.188278 5 6 0 2.009031 -0.089545 -0.090142 6 8 0 0.814376 -2.261266 -0.139272 7 6 0 1.295499 1.259460 -0.176878 8 6 0 -2.550719 0.427338 -0.394763 9 8 0 -0.868994 -0.359081 1.140562 10 8 0 2.202193 -0.480843 1.255040 11 8 0 1.628479 2.273234 0.383338 12 8 0 -3.464704 0.120268 0.663110 13 1 0 -0.537174 -0.320815 -2.174915 14 1 0 1.527911 -1.365633 -1.787807 15 1 0 -1.677146 -1.541117 -0.365582 16 1 0 2.978556 0.000757 -0.600661 17 1 0 0.713313 -1.998131 0.795074 18 1 0 -3.008382 0.252249 -1.379768 19 1 0 -2.214867 1.469724 -0.338871 20 1 0 -1.665081 -0.262123 1.694085 21 1 0 2.180255 0.329505 1.792107 22 1 0 -4.065529 0.870856 0.777269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4101017 0.7351770 0.6206792 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.2059590191 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956925548 A.U. after 11 cycles Convg = 0.3279D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000314492 RMS 0.000095029 Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 6.24D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00352 0.00456 0.00500 0.00529 0.01029 Eigenvalues --- 0.01337 0.01384 0.01561 0.02177 0.03821 Eigenvalues --- 0.04375 0.04534 0.04672 0.05342 0.05508 Eigenvalues --- 0.05839 0.05870 0.06243 0.06381 0.06765 Eigenvalues --- 0.07727 0.07941 0.08157 0.10975 0.12249 Eigenvalues --- 0.13445 0.13571 0.15910 0.16098 0.16187 Eigenvalues --- 0.16758 0.17719 0.18998 0.20240 0.21319 Eigenvalues --- 0.22848 0.23321 0.25722 0.28142 0.28617 Eigenvalues --- 0.29097 0.31998 0.33173 0.34310 0.34449 Eigenvalues --- 0.34602 0.34605 0.34718 0.34925 0.41424 Eigenvalues --- 0.41791 0.41905 0.42583 0.46369 0.51153 Eigenvalues --- 0.51193 0.51462 0.52000 0.74472 0.97909 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.15366 0.10655 -0.13079 -0.17312 -0.00058 DIIS coeff's: 0.03428 -0.01028 0.02028 Cosine: 0.850 > 0.500 Length: 1.034 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00575453 RMS(Int)= 0.00002278 Iteration 2 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96478 -0.00028 0.00010 -0.00035 -0.00025 2.96453 R2 2.74066 0.00010 0.00019 0.00017 0.00037 2.74103 R3 2.88369 -0.00013 -0.00037 -0.00026 -0.00063 2.88307 R4 2.06681 0.00002 -0.00013 0.00016 0.00002 2.06684 R5 2.93292 -0.00021 0.00006 -0.00075 -0.00069 2.93222 R6 2.64537 -0.00016 0.00045 -0.00041 0.00004 2.64541 R7 2.06652 0.00002 -0.00032 0.00025 -0.00007 2.06646 R8 2.56129 0.00004 -0.00022 -0.00009 -0.00031 2.56098 R9 2.88576 -0.00006 -0.00043 -0.00009 -0.00052 2.88525 R10 2.68946 -0.00011 0.00035 0.00011 0.00046 2.68992 R11 2.07910 0.00008 -0.00006 0.00019 0.00013 2.07923 R12 2.88854 -0.00016 -0.00016 0.00008 -0.00008 2.88846 R13 2.67244 0.00002 -0.00007 0.00020 0.00013 2.67257 R14 2.07764 -0.00001 -0.00006 -0.00005 -0.00012 2.07752 R15 1.84426 0.00000 0.00055 -0.00004 0.00051 1.84476 R16 2.27746 0.00009 0.00018 0.00010 0.00028 2.27774 R17 2.70486 -0.00011 -0.00009 -0.00024 -0.00033 2.70453 R18 2.07900 0.00002 -0.00009 0.00019 0.00010 2.07910 R19 2.07224 -0.00001 -0.00004 0.00004 0.00000 2.07224 R20 1.84143 -0.00003 0.00015 -0.00016 -0.00001 1.84142 R21 1.83759 -0.00010 -0.00006 -0.00028 -0.00034 1.83725 R22 1.82963 0.00000 0.00013 -0.00004 0.00009 1.82972 A1 1.84900 -0.00019 0.00004 -0.00063 -0.00057 1.84843 A2 1.96987 0.00007 0.00051 0.00120 0.00170 1.97157 A3 1.95599 0.00006 -0.00040 -0.00061 -0.00101 1.95499 A4 1.90808 0.00019 0.00058 0.00095 0.00152 1.90961 A5 1.86037 0.00004 -0.00009 -0.00001 -0.00011 1.86025 A6 1.91568 -0.00016 -0.00062 -0.00089 -0.00150 1.91418 A7 1.80551 0.00026 -0.00019 0.00103 0.00087 1.80638 A8 1.99797 -0.00016 0.00207 -0.00146 0.00061 1.99858 A9 1.89365 -0.00003 -0.00116 0.00053 -0.00064 1.89301 A10 1.99223 -0.00011 -0.00067 -0.00051 -0.00120 1.99104 A11 1.91244 -0.00009 0.00083 -0.00054 0.00030 1.91274 A12 1.86010 0.00013 -0.00089 0.00095 0.00006 1.86017 A13 1.93143 0.00000 0.00039 0.00083 0.00126 1.93269 A14 1.97195 -0.00012 -0.00062 0.00014 -0.00047 1.97148 A15 1.87820 0.00016 0.00065 0.00090 0.00155 1.87974 A16 1.87632 -0.00005 0.00037 -0.00106 -0.00068 1.87564 A17 1.91003 -0.00000 -0.00029 0.00038 0.00009 1.91012 A18 1.90315 0.00007 0.00021 -0.00025 -0.00003 1.90312 A19 1.92385 -0.00006 -0.00034 -0.00013 -0.00047 1.92339 A20 1.82489 -0.00011 0.00023 -0.00055 -0.00031 1.82457 A21 1.94404 -0.00016 -0.00093 -0.00156 -0.00250 1.94154 A22 1.94038 0.00010 0.00119 0.00079 0.00198 1.94236 A23 1.94113 0.00016 -0.00038 0.00025 -0.00014 1.94100 A24 1.88894 0.00004 -0.00036 0.00169 0.00133 1.89027 A25 1.92193 -0.00002 0.00027 -0.00051 -0.00024 1.92169 A26 1.84212 -0.00031 -0.00099 -0.00058 -0.00157 1.84055 A27 1.92905 0.00002 0.00015 0.00060 0.00076 1.92981 A28 2.15595 -0.00011 0.00016 -0.00087 -0.00071 2.15525 A29 2.19818 0.00009 -0.00032 0.00027 -0.00005 2.19812 A30 1.84229 -0.00005 0.00017 -0.00034 -0.00017 1.84212 A31 1.92736 0.00005 -0.00046 0.00061 0.00016 1.92752 A32 1.91045 -0.00003 -0.00015 -0.00052 -0.00067 1.90979 A33 1.94114 0.00003 0.00034 0.00025 0.00059 1.94173 A34 1.94102 0.00001 -0.00002 0.00001 -0.00001 1.94102 A35 1.90110 -0.00000 0.00010 -0.00003 0.00007 1.90117 A36 1.83372 -0.00008 -0.00012 -0.00014 -0.00026 1.83346 A37 1.86679 0.00002 0.00083 0.00034 0.00117 1.86796 A38 1.89345 -0.00007 -0.00042 0.00004 -0.00038 1.89308 D1 0.30396 0.00006 0.00014 0.00049 0.00063 0.30459 D2 2.48246 0.00001 0.00041 -0.00029 0.00012 2.48258 D3 -1.72606 0.00004 -0.00022 0.00036 0.00014 -1.72591 D4 -1.78347 -0.00009 -0.00090 -0.00095 -0.00183 -1.78530 D5 0.39503 -0.00014 -0.00062 -0.00173 -0.00234 0.39269 D6 2.46970 -0.00010 -0.00125 -0.00107 -0.00232 2.46738 D7 2.32617 0.00003 -0.00015 -0.00021 -0.00036 2.32581 D8 -1.77852 -0.00003 0.00012 -0.00099 -0.00086 -1.77938 D9 0.29616 0.00001 -0.00051 -0.00033 -0.00085 0.29531 D10 -0.40745 -0.00003 0.00173 0.00307 0.00479 -0.40266 D11 1.72005 0.00004 0.00266 0.00466 0.00734 1.72739 D12 -2.49360 -0.00002 0.00221 0.00410 0.00630 -2.48730 D13 3.04701 -0.00001 0.00255 0.00184 0.00441 3.05141 D14 0.93650 -0.00004 0.00286 0.00066 0.00353 0.94003 D15 -1.13554 -0.00003 0.00271 0.00089 0.00362 -1.13192 D16 0.99401 0.00007 0.00181 0.00126 0.00306 0.99707 D17 -1.11650 0.00004 0.00212 0.00007 0.00218 -1.11431 D18 3.09465 0.00005 0.00197 0.00031 0.00227 3.09692 D19 -1.04076 -0.00001 0.00194 0.00124 0.00318 -1.03758 D20 3.13192 -0.00003 0.00226 0.00005 0.00230 3.13422 D21 1.05988 -0.00002 0.00210 0.00029 0.00239 1.06227 D22 -0.11599 -0.00005 -0.00178 -0.00336 -0.00514 -0.12113 D23 1.98220 -0.00001 -0.00259 -0.00422 -0.00680 1.97539 D24 -2.15041 -0.00009 -0.00206 -0.00542 -0.00749 -2.15789 D25 -2.29820 0.00004 -0.00384 -0.00197 -0.00579 -2.30399 D26 -0.20001 0.00008 -0.00464 -0.00282 -0.00746 -0.20747 D27 1.95057 -0.00000 -0.00412 -0.00403 -0.00814 1.94242 D28 1.90069 0.00000 -0.00284 -0.00246 -0.00530 1.89539 D29 -2.28431 0.00004 -0.00365 -0.00331 -0.00696 -2.29128 D30 -0.13373 -0.00003 -0.00312 -0.00452 -0.00765 -0.14138 D31 -1.38832 -0.00001 0.00221 0.00655 0.00874 -1.37957 D32 0.68781 0.00013 0.00301 0.00642 0.00945 0.69726 D33 2.80139 0.00004 0.00304 0.00610 0.00913 2.81052 D34 0.33992 0.00005 -0.00300 -0.00524 -0.00825 0.33167 D35 -2.80051 -0.00004 -0.00204 -0.00836 -0.01041 -2.81093 D36 -3.02895 -0.00004 -0.00017 -0.00189 -0.00206 -3.03101 D37 1.15452 -0.00007 -0.00043 -0.00232 -0.00275 1.15177 D38 -0.93836 -0.00007 -0.00017 -0.00234 -0.00251 -0.94087 D39 -0.93662 0.00008 0.00005 -0.00040 -0.00035 -0.93697 D40 -3.03634 0.00005 -0.00021 -0.00083 -0.00104 -3.03738 D41 1.15397 0.00005 0.00004 -0.00084 -0.00080 1.15317 D42 1.16900 0.00005 -0.00041 -0.00048 -0.00089 1.16811 D43 -0.93072 0.00002 -0.00067 -0.00091 -0.00158 -0.93229 D44 -3.02359 0.00001 -0.00042 -0.00092 -0.00134 -3.02493 D45 2.82809 -0.00003 0.00096 0.00158 0.00254 2.83063 D46 0.67915 0.00003 0.00148 0.00061 0.00209 0.68124 D47 -1.41382 -0.00002 0.00161 0.00076 0.00237 -1.41145 D48 -0.12428 -0.00001 0.00300 0.00539 0.00838 -0.11590 D49 3.01612 0.00009 0.00201 0.00861 0.01061 3.02673 D50 -2.22440 0.00017 0.00417 0.00745 0.01162 -2.21278 D51 0.91599 0.00026 0.00318 0.01067 0.01385 0.92984 D52 1.94542 0.00007 0.00432 0.00682 0.01114 1.95655 D53 -1.19737 0.00016 0.00333 0.01004 0.01337 -1.18401 D54 -2.43125 -0.00003 -0.00063 -0.00683 -0.00746 -2.43871 D55 -0.40305 -0.00017 -0.00117 -0.00833 -0.00949 -0.41254 D56 1.69086 -0.00003 -0.00169 -0.00638 -0.00807 1.68279 D57 2.78531 0.00002 0.00332 0.00662 0.00994 2.79525 D58 -1.40722 0.00006 0.00306 0.00729 0.01035 -1.39687 D59 0.71499 0.00008 0.00341 0.00743 0.01084 0.72583 Item Value Threshold Converged? Maximum Force 0.000314 0.002500 YES RMS Force 0.000095 0.001667 YES Maximum Displacement 0.031737 0.010000 NO RMS Displacement 0.005750 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568763 0.000000 3 O 1.450489 2.410862 0.000000 4 C 1.525653 2.579945 2.429516 0.000000 5 C 2.450511 1.551667 2.372457 3.396111 0.000000 6 O 2.498569 1.399892 3.586825 2.796975 2.477856 7 C 2.309202 2.436163 1.355210 3.191624 1.528506 8 C 2.544775 3.946931 2.921852 1.526806 4.602812 9 O 2.382106 2.867457 2.833941 1.423442 3.148999 10 O 3.399059 2.449070 3.418123 3.837229 1.414262 11 O 3.442439 3.607469 2.256530 4.128594 2.439673 12 O 3.741953 4.926560 4.164624 2.355984 5.534683 13 H 1.093724 2.223384 2.050802 2.155788 3.298677 14 H 2.177906 1.093522 2.969330 3.409857 2.177471 15 H 2.132116 2.826706 3.362743 1.100284 3.971396 16 H 3.236636 2.203405 3.036132 4.389323 1.099375 17 H 2.784297 1.908155 3.665906 2.732612 2.471201 18 H 2.852760 4.322600 3.371567 2.171357 5.192666 19 H 2.741204 4.187644 2.529803 2.155723 4.514219 20 H 3.191113 3.820355 3.573202 1.922504 4.096427 21 H 3.815770 3.181205 3.506105 4.142241 1.936642 22 H 4.447479 5.729378 4.640034 3.187213 6.221260 6 7 8 9 10 6 O 0.000000 7 C 3.554774 0.000000 8 C 4.316368 3.949586 0.000000 9 O 2.850507 3.017351 2.409167 0.000000 10 O 2.649171 2.429133 5.110068 3.075401 0.000000 11 O 4.640355 1.205329 4.649421 3.724436 2.949871 12 O 4.964897 4.977115 1.431176 2.682332 5.728718 13 H 3.120307 3.137230 2.786096 3.332569 4.388094 14 H 2.007267 3.085816 4.665875 3.920457 3.240261 15 H 2.603564 4.092551 2.153575 2.078104 4.329666 16 H 3.161308 2.144874 5.555848 4.246016 2.068249 17 H 0.976207 3.450256 4.233173 2.304892 2.172335 18 H 4.739899 4.585684 1.100212 3.362206 5.880414 19 H 4.811862 3.529665 1.096583 2.709165 5.083468 20 H 3.680128 3.831920 2.371971 0.974439 3.899794 21 H 3.508374 2.353492 5.218777 3.200235 0.972232 22 H 5.875025 5.475784 1.965594 3.448632 6.435344 11 12 13 14 15 11 O 0.000000 12 O 5.557054 0.000000 13 H 4.237152 4.097302 0.000000 14 H 4.234161 5.755404 2.344596 0.000000 15 H 5.111832 2.647409 2.460967 3.508622 0.000000 16 H 2.817149 6.573985 3.869967 2.322041 4.911172 17 H 4.393954 4.683699 3.628247 2.781721 2.690078 18 H 5.366509 2.097681 2.653002 4.827971 2.453411 19 H 4.008130 2.094383 3.061747 4.913042 3.058156 20 H 4.381500 2.109286 4.029858 4.854994 2.423276 21 H 2.471828 5.769413 4.852006 4.015432 4.800610 22 H 5.905531 0.968244 4.747698 6.547160 3.580148 16 17 18 19 20 16 H 0.000000 17 H 3.326989 0.000000 18 H 6.046383 4.857281 0.000000 19 H 5.411952 4.674839 1.787654 0.000000 20 H 5.194887 3.079098 3.394518 2.727008 0.000000 21 H 2.541215 2.928415 6.085483 5.022015 3.902256 22 H 7.242279 5.574861 2.476742 2.245140 2.814214 21 22 21 H 0.000000 22 H 6.367292 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202292 -0.202178 -1.136829 2 6 0 1.068686 -1.072942 -0.841192 3 8 0 0.214183 1.177546 -0.973039 4 6 0 -1.360333 -0.498252 -0.188726 5 6 0 2.010349 -0.095594 -0.089041 6 8 0 0.809815 -2.262341 -0.149806 7 6 0 1.304758 1.257735 -0.172532 8 6 0 -2.551658 0.434275 -0.394340 9 8 0 -0.875603 -0.361173 1.142601 10 8 0 2.194847 -0.494386 1.255229 11 8 0 1.648429 2.270318 0.383691 12 8 0 -3.469266 0.122196 0.658687 13 1 0 -0.538490 -0.305954 -2.172413 14 1 0 1.522197 -1.358475 -1.794391 15 1 0 -1.680210 -1.534977 -0.371765 16 1 0 2.982796 -0.009751 -0.594613 17 1 0 0.703155 -2.001949 0.784966 18 1 0 -3.005765 0.265381 -1.382130 19 1 0 -2.214588 1.475855 -0.331177 20 1 0 -1.673574 -0.268317 1.694099 21 1 0 2.183714 0.313542 1.795935 22 1 0 -4.075536 0.869099 0.768537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4107131 0.7337428 0.6192845 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9278556569 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956940973 A.U. after 10 cycles Convg = 0.4119D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000312955 RMS 0.000077293 Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 4.99D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00246 0.00413 0.00482 0.00574 0.01133 Eigenvalues --- 0.01249 0.01389 0.01581 0.02284 0.03846 Eigenvalues --- 0.04330 0.04499 0.04771 0.05333 0.05544 Eigenvalues --- 0.05851 0.05882 0.06214 0.06406 0.06758 Eigenvalues --- 0.07720 0.07949 0.08174 0.10987 0.12129 Eigenvalues --- 0.13457 0.13854 0.15968 0.16127 0.16279 Eigenvalues --- 0.16871 0.18519 0.19596 0.20360 0.21347 Eigenvalues --- 0.22845 0.23307 0.25674 0.28272 0.28966 Eigenvalues --- 0.29205 0.32235 0.33323 0.34322 0.34500 Eigenvalues --- 0.34556 0.34647 0.34737 0.35025 0.41526 Eigenvalues --- 0.41826 0.42280 0.43231 0.46671 0.51178 Eigenvalues --- 0.51248 0.51472 0.53005 0.74858 0.98306 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.53047 -0.37086 -0.35870 0.12424 0.07184 DIIS coeff's: 0.03512 -0.00784 -0.05161 0.02734 Cosine: 0.577 > 0.500 Length: 1.966 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00520902 RMS(Int)= 0.00003299 Iteration 2 RMS(Cart)= 0.00002660 RMS(Int)= 0.00001939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001939 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96453 -0.00028 -0.00021 -0.00069 -0.00091 2.96362 R2 2.74103 -0.00009 -0.00024 0.00009 -0.00016 2.74087 R3 2.88307 -0.00016 -0.00048 -0.00043 -0.00091 2.88216 R4 2.06684 0.00005 0.00014 0.00008 0.00022 2.06706 R5 2.93222 -0.00006 -0.00006 -0.00050 -0.00056 2.93166 R6 2.64541 -0.00005 0.00032 -0.00021 0.00011 2.64552 R7 2.06646 0.00005 0.00009 0.00003 0.00013 2.06659 R8 2.56098 0.00006 -0.00050 0.00012 -0.00038 2.56060 R9 2.88525 0.00007 -0.00019 0.00007 -0.00012 2.88513 R10 2.68992 -0.00031 0.00023 -0.00078 -0.00055 2.68936 R11 2.07923 0.00006 0.00015 0.00009 0.00025 2.07948 R12 2.88846 -0.00010 -0.00034 0.00012 -0.00020 2.88825 R13 2.67257 0.00018 0.00025 0.00050 0.00075 2.67332 R14 2.07752 -0.00003 -0.00007 -0.00015 -0.00022 2.07730 R15 1.84476 -0.00018 0.00028 -0.00040 -0.00012 1.84464 R16 2.27774 -0.00011 0.00019 -0.00009 0.00010 2.27784 R17 2.70453 -0.00006 -0.00009 -0.00025 -0.00034 2.70419 R18 2.07910 -0.00001 0.00013 -0.00010 0.00004 2.07914 R19 2.07224 0.00004 0.00008 0.00008 0.00016 2.07240 R20 1.84142 -0.00005 -0.00008 -0.00007 -0.00015 1.84127 R21 1.83725 0.00002 -0.00024 0.00014 -0.00010 1.83715 R22 1.82972 -0.00002 -0.00002 0.00004 0.00002 1.82973 A1 1.84843 -0.00003 -0.00034 0.00031 -0.00011 1.84832 A2 1.97157 -0.00016 0.00144 -0.00086 0.00060 1.97217 A3 1.95499 0.00012 -0.00067 0.00047 -0.00018 1.95480 A4 1.90961 0.00016 0.00082 0.00022 0.00109 1.91069 A5 1.86025 -0.00004 -0.00011 0.00010 -0.00000 1.86025 A6 1.91418 -0.00003 -0.00113 -0.00017 -0.00132 1.91286 A7 1.80638 0.00011 0.00066 -0.00011 0.00049 1.80687 A8 1.99858 -0.00023 -0.00055 -0.00053 -0.00105 1.99753 A9 1.89301 0.00004 -0.00008 0.00026 0.00019 1.89320 A10 1.99104 0.00008 -0.00032 0.00043 0.00013 1.99117 A11 1.91274 -0.00008 -0.00010 -0.00013 -0.00021 1.91253 A12 1.86017 0.00008 0.00039 0.00007 0.00045 1.86061 A13 1.93269 0.00004 0.00126 0.00035 0.00153 1.93422 A14 1.97148 0.00001 0.00010 -0.00030 -0.00021 1.97127 A15 1.87974 -0.00007 0.00071 -0.00018 0.00054 1.88028 A16 1.87564 -0.00004 -0.00092 0.00001 -0.00093 1.87471 A17 1.91012 0.00008 -0.00011 0.00040 0.00031 1.91043 A18 1.90312 0.00002 0.00005 0.00010 0.00013 1.90325 A19 1.92339 -0.00001 0.00018 -0.00003 0.00015 1.92354 A20 1.82457 -0.00005 -0.00037 0.00031 -0.00009 1.82448 A21 1.94154 -0.00003 -0.00126 -0.00072 -0.00199 1.93955 A22 1.94236 0.00002 0.00104 0.00043 0.00150 1.94386 A23 1.94100 0.00002 -0.00014 -0.00023 -0.00035 1.94064 A24 1.89027 0.00004 0.00112 -0.00024 0.00089 1.89116 A25 1.92169 -0.00000 -0.00032 0.00044 0.00012 1.92181 A26 1.84055 0.00000 0.00032 -0.00060 -0.00029 1.84026 A27 1.92981 -0.00004 0.00064 0.00004 0.00062 1.93043 A28 2.15525 -0.00009 -0.00071 -0.00017 -0.00087 2.15438 A29 2.19812 0.00013 0.00011 0.00013 0.00025 2.19837 A30 1.84212 -0.00004 -0.00010 -0.00030 -0.00040 1.84172 A31 1.92752 0.00004 0.00020 0.00017 0.00037 1.92789 A32 1.90979 0.00002 -0.00038 0.00020 -0.00018 1.90961 A33 1.94173 -0.00000 0.00002 0.00031 0.00034 1.94207 A34 1.94102 0.00000 0.00022 -0.00028 -0.00006 1.94096 A35 1.90117 -0.00002 0.00002 -0.00010 -0.00008 1.90109 A36 1.83346 -0.00002 0.00019 -0.00016 0.00003 1.83349 A37 1.86796 -0.00007 0.00025 -0.00001 0.00025 1.86820 A38 1.89308 0.00003 0.00010 -0.00009 0.00001 1.89309 D1 0.30459 0.00000 -0.00006 0.00105 0.00101 0.30560 D2 2.48258 0.00004 -0.00031 0.00119 0.00089 2.48347 D3 -1.72591 0.00003 -0.00022 0.00114 0.00092 -1.72499 D4 -1.78530 -0.00008 -0.00167 0.00106 -0.00059 -1.78590 D5 0.39269 -0.00004 -0.00192 0.00121 -0.00071 0.39198 D6 2.46738 -0.00005 -0.00184 0.00115 -0.00068 2.46670 D7 2.32581 -0.00000 -0.00074 0.00159 0.00085 2.32666 D8 -1.77938 0.00003 -0.00099 0.00174 0.00073 -1.77865 D9 0.29531 0.00002 -0.00091 0.00168 0.00076 0.29607 D10 -0.40266 0.00006 0.00388 0.00214 0.00603 -0.39663 D11 1.72739 -0.00007 0.00585 0.00143 0.00729 1.73468 D12 -2.48730 -0.00005 0.00490 0.00139 0.00630 -2.48100 D13 3.05141 -0.00003 0.00005 -0.00058 -0.00055 3.05086 D14 0.94003 -0.00010 -0.00040 -0.00077 -0.00118 0.93885 D15 -1.13192 -0.00003 -0.00049 -0.00065 -0.00114 -1.13307 D16 0.99707 0.00000 -0.00093 -0.00059 -0.00151 0.99556 D17 -1.11431 -0.00006 -0.00138 -0.00078 -0.00214 -1.11645 D18 3.09692 0.00001 -0.00147 -0.00065 -0.00210 3.09482 D19 -1.03758 -0.00002 -0.00062 -0.00074 -0.00138 -1.03896 D20 3.13422 -0.00008 -0.00107 -0.00093 -0.00200 3.13222 D21 1.06227 -0.00001 -0.00117 -0.00080 -0.00197 1.06030 D22 -0.12113 -0.00004 -0.00337 -0.00344 -0.00681 -0.12793 D23 1.97539 -0.00006 -0.00442 -0.00391 -0.00833 1.96707 D24 -2.15789 -0.00007 -0.00499 -0.00354 -0.00853 -2.16642 D25 -2.30399 0.00012 -0.00297 -0.00296 -0.00592 -2.30991 D26 -0.20747 0.00010 -0.00401 -0.00343 -0.00744 -0.21491 D27 1.94242 0.00009 -0.00458 -0.00307 -0.00764 1.93478 D28 1.89539 0.00002 -0.00318 -0.00325 -0.00643 1.88896 D29 -2.29128 -0.00000 -0.00422 -0.00372 -0.00795 -2.29923 D30 -0.14138 -0.00001 -0.00479 -0.00335 -0.00815 -0.14953 D31 -1.37957 -0.00003 -0.00257 0.00184 -0.00069 -1.38026 D32 0.69726 0.00000 -0.00234 0.00163 -0.00073 0.69653 D33 2.81052 0.00000 -0.00236 0.00178 -0.00060 2.80992 D34 0.33167 -0.00009 -0.00611 -0.00470 -0.01086 0.32081 D35 -2.81093 -0.00002 -0.00650 -0.00136 -0.00792 -2.81884 D36 -3.03101 0.00000 -0.00417 0.00204 -0.00213 -3.03314 D37 1.15177 0.00000 -0.00425 0.00175 -0.00249 1.14928 D38 -0.94087 -0.00001 -0.00415 0.00164 -0.00252 -0.94339 D39 -0.93697 -0.00002 -0.00326 0.00189 -0.00137 -0.93834 D40 -3.03738 -0.00002 -0.00334 0.00161 -0.00173 -3.03911 D41 1.15317 -0.00003 -0.00324 0.00149 -0.00176 1.15141 D42 1.16811 0.00003 -0.00308 0.00216 -0.00092 1.16720 D43 -0.93229 0.00003 -0.00315 0.00187 -0.00128 -0.93357 D44 -3.02493 0.00002 -0.00306 0.00176 -0.00130 -3.02624 D45 2.83063 0.00003 0.00243 0.00067 0.00311 2.83375 D46 0.68124 0.00001 0.00194 0.00091 0.00284 0.68409 D47 -1.41145 -0.00006 0.00183 0.00056 0.00240 -1.40906 D48 -0.11590 0.00008 0.00602 0.00507 0.01106 -0.10484 D49 3.02673 0.00001 0.00643 0.00163 0.00803 3.03476 D50 -2.21278 0.00013 0.00782 0.00586 0.01367 -2.19911 D51 0.92984 0.00007 0.00823 0.00243 0.01064 0.94049 D52 1.95655 0.00010 0.00756 0.00562 0.01317 1.96972 D53 -1.18401 0.00003 0.00797 0.00218 0.01014 -1.17387 D54 -2.43871 -0.00006 -0.00648 -0.00715 -0.01360 -2.45231 D55 -0.41254 -0.00012 -0.00779 -0.00735 -0.01517 -0.42772 D56 1.68279 -0.00006 -0.00670 -0.00752 -0.01422 1.66857 D57 2.79525 0.00002 0.00663 0.00339 0.01002 2.80527 D58 -1.39687 0.00004 0.00681 0.00358 0.01040 -1.38647 D59 0.72583 0.00002 0.00702 0.00348 0.01050 0.73633 Item Value Threshold Converged? Maximum Force 0.000313 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.025667 0.010000 NO RMS Displacement 0.005206 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568282 0.000000 3 O 1.450405 2.410307 0.000000 4 C 1.525171 2.579652 2.429983 0.000000 5 C 2.450374 1.551370 2.372710 3.396444 0.000000 6 O 2.497358 1.399949 3.586110 2.795601 2.477756 7 C 2.310190 2.435756 1.355011 3.197217 1.528397 8 C 2.544143 3.946283 2.921491 1.526744 4.602561 9 O 2.381946 2.867284 2.836290 1.423150 3.150460 10 O 3.393382 2.447482 3.412984 3.829520 1.414660 11 O 3.444016 3.607531 2.255873 4.137668 2.439770 12 O 3.741051 4.925863 4.165441 2.355431 5.535421 13 H 1.093838 2.222911 2.050811 2.154487 3.298799 14 H 2.177673 1.093590 2.968525 3.409440 2.177109 15 H 2.131096 2.826395 3.362608 1.100415 3.971858 16 H 3.240535 2.204137 3.042114 4.391711 1.099260 17 H 2.783131 1.907961 3.665272 2.731846 2.470697 18 H 2.851339 4.321529 3.368796 2.171587 5.191327 19 H 2.741561 4.187162 2.530261 2.155598 4.513607 20 H 3.191170 3.819848 3.576713 1.922214 4.098161 21 H 3.817382 3.183701 3.506155 4.146170 1.937122 22 H 4.448375 5.730946 4.644328 3.188190 6.226172 6 7 8 9 10 6 O 0.000000 7 C 3.556859 0.000000 8 C 4.314977 3.954028 0.000000 9 O 2.848228 3.027828 2.409145 0.000000 10 O 2.647637 2.429070 5.101056 3.066773 0.000000 11 O 4.644628 1.205381 4.657605 3.741199 2.953586 12 O 4.962931 4.984897 1.430995 2.682696 5.720116 13 H 3.118806 3.136353 2.784902 3.331809 4.383737 14 H 2.007692 3.082343 4.665159 3.920230 3.241476 15 H 2.602694 4.097482 2.153714 2.078056 4.323868 16 H 3.159122 2.145353 5.559058 4.247661 2.068588 17 H 0.976143 3.454284 4.232240 2.302802 2.168014 18 H 4.739176 4.586441 1.100232 3.362353 5.871840 19 H 4.810199 3.533491 1.096665 2.708311 5.073067 20 H 3.676743 3.843982 2.373067 0.974358 3.890922 21 H 3.513108 2.357079 5.221033 3.206277 0.972180 22 H 5.874869 5.488299 1.965447 3.453468 6.431436 11 12 13 14 15 11 O 0.000000 12 O 5.571276 0.000000 13 H 4.235799 4.095032 0.000000 14 H 4.229548 5.754281 2.344294 0.000000 15 H 5.120435 2.646541 2.457959 3.507623 0.000000 16 H 2.814598 6.576857 3.875256 2.323583 4.912477 17 H 4.401655 4.682817 3.626941 2.781792 2.690814 18 H 5.369358 2.097774 2.650551 4.826583 2.454322 19 H 4.015060 2.094249 3.063048 4.913123 3.058327 20 H 4.401896 2.110633 4.029080 4.854335 2.422252 21 H 2.478645 5.774422 4.853575 4.017153 4.806411 22 H 5.925822 0.968252 4.745693 6.547546 3.578774 16 17 18 19 20 16 H 0.000000 17 H 3.323341 0.000000 18 H 6.048961 4.857185 0.000000 19 H 5.416042 4.672750 1.787689 0.000000 20 H 5.196816 3.076089 3.395720 2.727735 0.000000 21 H 2.536322 2.933661 6.086852 5.021294 3.908992 22 H 7.249790 5.576677 2.472968 2.247896 2.821010 21 22 21 H 0.000000 22 H 6.377587 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202121 -0.194763 -1.135602 2 6 0 1.065983 -1.070538 -0.845019 3 8 0 0.218389 1.182688 -0.963913 4 6 0 -1.361918 -0.493800 -0.191359 5 6 0 2.010133 -0.101358 -0.086059 6 8 0 0.802126 -2.263376 -0.161371 7 6 0 1.313547 1.256515 -0.169412 8 6 0 -2.549737 0.444187 -0.391893 9 8 0 -0.878964 -0.368949 1.141504 10 8 0 2.182512 -0.505969 1.258500 11 8 0 1.665166 2.267574 0.384724 12 8 0 -3.470638 0.125369 0.655981 13 1 0 -0.538377 -0.291684 -2.171951 14 1 0 1.519419 -1.351244 -1.799765 15 1 0 -1.684664 -1.528137 -0.383439 16 1 0 2.986491 -0.020737 -0.584656 17 1 0 0.696132 -2.008326 0.774882 18 1 0 -3.001786 0.285957 -1.382411 19 1 0 -2.209463 1.484121 -0.318240 20 1 0 -1.677521 -0.280419 1.692724 21 1 0 2.186478 0.301040 1.800584 22 1 0 -4.080751 0.869279 0.764945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4101974 0.7336254 0.6188515 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.8873007428 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956950567 A.U. after 10 cycles Convg = 0.6501D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000191542 RMS 0.000044803 Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.37D+00 RLast= 5.12D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00218 0.00426 0.00483 0.00556 0.01039 Eigenvalues --- 0.01255 0.01393 0.01588 0.02366 0.03863 Eigenvalues --- 0.04305 0.04552 0.04920 0.05331 0.05566 Eigenvalues --- 0.05849 0.05878 0.06192 0.06401 0.06768 Eigenvalues --- 0.07736 0.07948 0.08120 0.10971 0.11940 Eigenvalues --- 0.13483 0.14104 0.15958 0.16122 0.16336 Eigenvalues --- 0.16886 0.18587 0.19829 0.20143 0.20774 Eigenvalues --- 0.22718 0.23329 0.25432 0.28016 0.28581 Eigenvalues --- 0.29293 0.32375 0.33321 0.34336 0.34408 Eigenvalues --- 0.34528 0.34626 0.34739 0.35010 0.41542 Eigenvalues --- 0.41855 0.41925 0.42638 0.46549 0.51179 Eigenvalues --- 0.51290 0.51480 0.52109 0.74964 0.98228 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.498 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.89867 0.49916 -0.40667 -0.06879 0.04797 DIIS coeff's: 0.05111 -0.02075 -0.00070 Cosine: 0.738 > 0.500 Length: 1.001 GDIIS step was calculated using 8 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00273472 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000554 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 2.96362 0.00000 0.00009 -0.00017 -0.00009 2.96354 R2 2.74087 -0.00011 0.00028 -0.00024 0.00003 2.74090 R3 2.88216 0.00015 0.00000 0.00010 0.00011 2.88226 R4 2.06706 0.00002 0.00001 0.00008 0.00009 2.06715 R5 2.93166 -0.00007 -0.00036 0.00013 -0.00024 2.93143 R6 2.64552 -0.00002 -0.00017 0.00018 0.00001 2.64553 R7 2.06659 0.00002 0.00007 -0.00003 0.00004 2.06663 R8 2.56060 0.00015 0.00010 0.00012 0.00022 2.56082 R9 2.88513 0.00009 -0.00008 0.00021 0.00014 2.88526 R10 2.68936 -0.00019 0.00014 -0.00057 -0.00043 2.68894 R11 2.07948 0.00000 0.00003 0.00006 0.00009 2.07957 R12 2.88825 0.00001 0.00024 -0.00009 0.00015 2.88840 R13 2.67332 0.00006 -0.00004 0.00041 0.00037 2.67369 R14 2.07730 0.00001 0.00000 -0.00006 -0.00005 2.07725 R15 1.84464 -0.00009 0.00004 -0.00010 -0.00006 1.84459 R16 2.27784 -0.00010 0.00000 -0.00010 -0.00009 2.27775 R17 2.70419 0.00002 -0.00010 0.00004 -0.00005 2.70413 R18 2.07914 -0.00000 0.00008 -0.00007 0.00001 2.07915 R19 2.07240 0.00002 0.00001 0.00008 0.00009 2.07249 R20 1.84127 0.00000 -0.00005 0.00001 -0.00003 1.84124 R21 1.83715 0.00004 -0.00012 0.00011 -0.00001 1.83714 R22 1.82973 -0.00002 -0.00000 -0.00002 -0.00002 1.82971 A1 1.84832 -0.00002 -0.00010 0.00014 0.00002 1.84834 A2 1.97217 0.00004 0.00072 -0.00009 0.00064 1.97281 A3 1.95480 0.00001 -0.00042 0.00039 -0.00002 1.95478 A4 1.91069 0.00002 0.00014 0.00016 0.00030 1.91100 A5 1.86025 -0.00001 -0.00015 0.00001 -0.00014 1.86011 A6 1.91286 -0.00004 -0.00022 -0.00058 -0.00080 1.91205 A7 1.80687 0.00007 0.00035 0.00013 0.00047 1.80733 A8 1.99753 -0.00009 -0.00018 -0.00017 -0.00034 1.99718 A9 1.89320 0.00000 -0.00000 -0.00004 -0.00004 1.89315 A10 1.99117 0.00005 -0.00030 0.00084 0.00054 1.99172 A11 1.91253 -0.00008 -0.00017 -0.00062 -0.00079 1.91174 A12 1.86061 0.00004 0.00029 -0.00019 0.00010 1.86071 A13 1.93422 0.00001 0.00027 0.00021 0.00045 1.93467 A14 1.97127 0.00001 -0.00010 0.00005 -0.00005 1.97122 A15 1.88028 0.00004 0.00038 0.00017 0.00055 1.88083 A16 1.87471 -0.00003 -0.00020 -0.00035 -0.00055 1.87416 A17 1.91043 -0.00003 0.00010 -0.00016 -0.00006 1.91037 A18 1.90325 -0.00000 -0.00018 -0.00003 -0.00020 1.90305 A19 1.92354 0.00001 0.00000 0.00033 0.00034 1.92387 A20 1.82448 -0.00003 -0.00009 0.00002 -0.00008 1.82439 A21 1.93955 0.00002 -0.00065 -0.00022 -0.00086 1.93869 A22 1.94386 -0.00000 0.00034 0.00048 0.00081 1.94467 A23 1.94064 -0.00001 0.00010 -0.00032 -0.00022 1.94042 A24 1.89116 0.00006 0.00044 0.00010 0.00054 1.89170 A25 1.92181 -0.00002 -0.00010 -0.00004 -0.00014 1.92167 A26 1.84026 0.00001 -0.00032 0.00041 0.00009 1.84036 A27 1.93043 -0.00002 0.00025 -0.00009 0.00014 1.93057 A28 2.15438 -0.00001 -0.00026 -0.00012 -0.00037 2.15401 A29 2.19837 0.00003 0.00001 0.00021 0.00024 2.19861 A30 1.84172 -0.00002 -0.00012 -0.00011 -0.00023 1.84149 A31 1.92789 0.00001 0.00013 -0.00004 0.00009 1.92798 A32 1.90961 0.00002 -0.00025 0.00023 -0.00002 1.90959 A33 1.94207 -0.00001 0.00014 -0.00004 0.00010 1.94217 A34 1.94096 0.00001 0.00007 0.00003 0.00010 1.94106 A35 1.90109 -0.00001 0.00002 -0.00007 -0.00005 1.90104 A36 1.83349 0.00004 -0.00002 0.00036 0.00034 1.83383 A37 1.86820 -0.00005 0.00029 -0.00024 0.00005 1.86825 A38 1.89309 0.00005 0.00002 0.00034 0.00036 1.89345 D1 0.30560 -0.00002 -0.00008 -0.00127 -0.00135 0.30426 D2 2.48347 0.00004 -0.00031 -0.00022 -0.00054 2.48294 D3 -1.72499 0.00004 -0.00006 -0.00060 -0.00066 -1.72565 D4 -1.78590 -0.00005 -0.00059 -0.00151 -0.00210 -1.78799 D5 0.39198 0.00001 -0.00082 -0.00047 -0.00129 0.39069 D6 2.46670 0.00001 -0.00057 -0.00084 -0.00141 2.46529 D7 2.32666 -0.00003 -0.00054 -0.00097 -0.00151 2.32516 D8 -1.77865 0.00002 -0.00077 0.00007 -0.00070 -1.77935 D9 0.29607 0.00002 -0.00052 -0.00030 -0.00082 0.29525 D10 -0.39663 0.00001 0.00153 0.00093 0.00246 -0.39416 D11 1.73468 0.00005 0.00241 0.00100 0.00341 1.73809 D12 -2.48100 0.00001 0.00214 0.00041 0.00255 -2.47845 D13 3.05086 -0.00000 0.00136 -0.00261 -0.00125 3.04961 D14 0.93885 -0.00000 0.00104 -0.00255 -0.00152 0.93733 D15 -1.13307 -0.00002 0.00094 -0.00285 -0.00191 -1.13498 D16 0.99556 -0.00001 0.00096 -0.00284 -0.00188 0.99368 D17 -1.11645 -0.00001 0.00063 -0.00278 -0.00215 -1.11860 D18 3.09482 -0.00003 0.00054 -0.00308 -0.00254 3.09228 D19 -1.03896 0.00001 0.00119 -0.00261 -0.00143 -1.04038 D20 3.13222 0.00001 0.00086 -0.00256 -0.00170 3.13052 D21 1.06030 -0.00001 0.00076 -0.00285 -0.00209 1.05822 D22 -0.12793 0.00004 -0.00116 0.00112 -0.00004 -0.12797 D23 1.96707 0.00001 -0.00144 0.00064 -0.00080 1.96626 D24 -2.16642 -0.00000 -0.00179 0.00077 -0.00102 -2.16744 D25 -2.30991 0.00008 -0.00101 0.00074 -0.00027 -2.31018 D26 -0.21491 0.00005 -0.00129 0.00025 -0.00104 -0.21595 D27 1.93478 0.00003 -0.00164 0.00038 -0.00125 1.93353 D28 1.88896 0.00005 -0.00106 0.00086 -0.00019 1.88876 D29 -2.29923 0.00002 -0.00134 0.00038 -0.00096 -2.30019 D30 -0.14953 0.00000 -0.00169 0.00051 -0.00118 -0.15071 D31 -1.38026 0.00002 0.00101 0.00557 0.00659 -1.37367 D32 0.69653 0.00008 0.00111 0.00626 0.00737 0.70390 D33 2.80992 0.00004 0.00092 0.00586 0.00678 2.81671 D34 0.32081 0.00003 -0.00230 -0.00020 -0.00251 0.31830 D35 -2.81884 -0.00005 -0.00360 -0.00132 -0.00492 -2.82376 D36 -3.03314 -0.00003 -0.00140 0.00048 -0.00092 -3.03406 D37 1.14928 -0.00002 -0.00156 0.00061 -0.00096 1.14832 D38 -0.94339 -0.00002 -0.00151 0.00057 -0.00094 -0.94433 D39 -0.93834 0.00000 -0.00091 0.00061 -0.00030 -0.93864 D40 -3.03911 0.00002 -0.00108 0.00074 -0.00034 -3.03944 D41 1.15141 0.00001 -0.00102 0.00071 -0.00032 1.15109 D42 1.16720 0.00000 -0.00096 0.00090 -0.00005 1.16714 D43 -0.93357 0.00001 -0.00112 0.00103 -0.00009 -0.93366 D44 -3.02624 0.00001 -0.00107 0.00100 -0.00007 -3.02631 D45 2.83375 -0.00002 0.00066 -0.00153 -0.00087 2.83288 D46 0.68409 -0.00003 0.00048 -0.00160 -0.00112 0.68297 D47 -1.40906 -0.00002 0.00063 -0.00167 -0.00103 -1.41009 D48 -0.10484 -0.00004 0.00214 -0.00061 0.00153 -0.10331 D49 3.03476 0.00004 0.00347 0.00054 0.00401 3.03877 D50 -2.19911 -0.00003 0.00292 -0.00020 0.00272 -2.19638 D51 0.94049 0.00005 0.00425 0.00095 0.00521 0.94569 D52 1.96972 -0.00003 0.00269 -0.00001 0.00268 1.97241 D53 -1.17387 0.00005 0.00403 0.00114 0.00517 -1.16870 D54 -2.45231 -0.00003 -0.00232 -0.00352 -0.00583 -2.45815 D55 -0.42772 -0.00007 -0.00277 -0.00383 -0.00661 -0.43433 D56 1.66857 -0.00003 -0.00222 -0.00395 -0.00617 1.66240 D57 2.80527 0.00000 0.00266 0.00084 0.00350 2.80877 D58 -1.38647 -0.00000 0.00282 0.00071 0.00352 -1.38295 D59 0.73633 -0.00001 0.00299 0.00061 0.00360 0.73993 Item Value Threshold Converged? Maximum Force 0.000192 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.010272 0.010000 NO RMS Displacement 0.002734 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568236 0.000000 3 O 1.450423 2.410304 0.000000 4 C 1.525227 2.580207 2.430304 0.000000 5 C 2.450690 1.551245 2.372982 3.398552 0.000000 6 O 2.497048 1.399954 3.585772 2.795690 2.478088 7 C 2.310656 2.435640 1.355127 3.199858 1.528477 8 C 2.544207 3.946618 2.920836 1.526816 4.603705 9 O 2.382289 2.867741 2.838388 1.422925 3.154423 10 O 3.392811 2.446812 3.412162 3.830843 1.414856 11 O 3.444866 3.607589 2.255711 4.142375 2.439946 12 O 3.741009 4.926250 4.165600 2.355266 5.537739 13 H 1.093888 2.222893 2.050759 2.153988 3.298573 14 H 2.177617 1.093612 2.968823 3.409489 2.176435 15 H 2.130762 2.827549 3.362561 1.100462 3.974667 16 H 3.241599 2.204593 3.043760 4.393946 1.099233 17 H 2.779723 1.908008 3.662832 2.727094 2.473875 18 H 2.851021 4.321860 3.366783 2.171719 5.191597 19 H 2.742011 4.187180 2.529830 2.155684 4.513905 20 H 3.191440 3.820523 3.578107 1.922241 4.101954 21 H 3.820051 3.184749 3.507828 4.152558 1.937321 22 H 4.449192 5.732159 4.645830 3.188698 6.229756 6 7 8 9 10 6 O 0.000000 7 C 3.557171 0.000000 8 C 4.315271 3.955419 0.000000 9 O 2.846584 3.033534 2.408973 0.000000 10 O 2.647302 2.429111 5.101394 3.069490 0.000000 11 O 4.646021 1.205332 4.660980 3.750760 2.955538 12 O 4.962936 4.988013 1.430966 2.682483 5.721922 13 H 3.118811 3.136033 2.784901 3.331667 4.383066 14 H 2.007785 3.081692 4.665258 3.920414 3.240846 15 H 2.604550 4.100183 2.153661 2.078134 4.326989 16 H 3.159428 2.145802 5.560589 4.251587 2.068638 17 H 0.976113 3.455148 4.227283 2.296823 2.171861 18 H 4.740393 4.586110 1.100239 3.362225 5.871875 19 H 4.809705 3.534178 1.096712 2.708033 5.071783 20 H 3.675996 3.849151 2.372726 0.974340 3.893931 21 H 3.515014 2.358633 5.226453 3.215665 0.972175 22 H 5.875413 5.492976 1.965655 3.454880 6.434538 11 12 13 14 15 11 O 0.000000 12 O 5.577846 0.000000 13 H 4.235143 4.094434 0.000000 14 H 4.228107 5.754132 2.344102 0.000000 15 H 5.125239 2.646176 2.456085 3.507493 0.000000 16 H 2.813549 6.579316 3.875774 2.323558 4.914967 17 H 4.404831 4.677621 3.623755 2.782660 2.688145 18 H 5.369984 2.097826 2.650015 4.826513 2.454337 19 H 4.017365 2.094331 3.064306 4.913494 3.058350 20 H 4.411589 2.110455 4.028860 4.854660 2.422981 21 H 2.482007 5.782436 4.855675 4.017064 4.814366 22 H 5.934332 0.968240 4.745624 6.548132 3.578265 16 17 18 19 20 16 H 0.000000 17 H 3.327311 0.000000 18 H 6.049488 4.853133 0.000000 19 H 5.417199 4.667187 1.787703 0.000000 20 H 5.200624 3.070962 3.395634 2.726802 0.000000 21 H 2.534068 2.939494 6.091298 5.024525 3.918897 22 H 7.253648 5.572287 2.471953 2.249301 2.822301 21 22 21 H 0.000000 22 H 6.387136 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202239 -0.191612 -1.134772 2 6 0 1.064965 -1.069303 -0.846295 3 8 0 0.219440 1.185007 -0.959177 4 6 0 -1.363489 -0.492282 -0.192746 5 6 0 2.011021 -0.103083 -0.086191 6 8 0 0.799475 -2.263362 -0.165405 7 6 0 1.316388 1.256051 -0.166694 8 6 0 -2.549328 0.448907 -0.390528 9 8 0 -0.882165 -0.374401 1.141100 10 8 0 2.182069 -0.510882 1.257780 11 8 0 1.671805 2.266618 0.385808 12 8 0 -3.472149 0.126548 0.654533 13 1 0 -0.538215 -0.285260 -2.171566 14 1 0 1.517985 -1.348322 -1.801757 15 1 0 -1.688100 -1.525059 -0.390270 16 1 0 2.987796 -0.023277 -0.584041 17 1 0 0.687613 -2.009588 0.770481 18 1 0 -3.000247 0.296368 -1.382461 19 1 0 -2.207210 1.487879 -0.311351 20 1 0 -1.681046 -0.285807 1.691806 21 1 0 2.192987 0.295312 1.800971 22 1 0 -4.083273 0.869472 0.764434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4104275 0.7330957 0.6182133 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.7558182285 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) SCF Done: E(RB+HF-LYP) = -685.956953983 A.U. after 8 cycles Convg = 0.7470D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000152613 RMS 0.000030987 Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 2.24D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00180 0.00415 0.00501 0.00588 0.00863 Eigenvalues --- 0.01136 0.01409 0.01588 0.02898 0.03942 Eigenvalues --- 0.04331 0.04555 0.05140 0.05357 0.05533 Eigenvalues --- 0.05871 0.05876 0.06248 0.06513 0.06780 Eigenvalues --- 0.07792 0.07974 0.08168 0.10959 0.12255 Eigenvalues --- 0.13503 0.14078 0.15943 0.16179 0.16198 Eigenvalues --- 0.16891 0.18526 0.19708 0.19951 0.21883 Eigenvalues --- 0.22795 0.23288 0.25631 0.27329 0.28675 Eigenvalues --- 0.29465 0.32483 0.33346 0.34309 0.34394 Eigenvalues --- 0.34532 0.34626 0.34761 0.35039 0.41358 Eigenvalues --- 0.41710 0.41907 0.42671 0.46555 0.51176 Eigenvalues --- 0.51265 0.51493 0.51667 0.74225 0.98009 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.382 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.19927 -0.07143 -0.13647 -0.02796 0.02076 DIIS coeff's: -0.00155 0.01682 0.00516 -0.00331 -0.00129 Cosine: 0.991 > 0.500 Length: 0.974 GDIIS step was calculated using 10 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00213949 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96354 0.00000 -0.00017 0.00002 -0.00016 2.96338 R2 2.74090 -0.00015 0.00000 -0.00029 -0.00029 2.74061 R3 2.88226 0.00009 -0.00002 0.00028 0.00026 2.88252 R4 2.06715 -0.00000 0.00006 0.00001 0.00007 2.06722 R5 2.93143 -0.00002 -0.00011 -0.00014 -0.00025 2.93118 R6 2.64553 -0.00005 -0.00003 -0.00011 -0.00014 2.64539 R7 2.06663 0.00001 0.00007 -0.00004 0.00003 2.06666 R8 2.56082 0.00007 0.00007 0.00005 0.00013 2.56095 R9 2.88526 0.00005 0.00006 0.00018 0.00024 2.88550 R10 2.68894 -0.00008 -0.00024 -0.00020 -0.00044 2.68849 R11 2.07957 -0.00001 0.00006 0.00000 0.00006 2.07963 R12 2.88840 -0.00002 0.00003 -0.00007 -0.00004 2.88836 R13 2.67369 0.00002 0.00017 0.00010 0.00027 2.67396 R14 2.07725 0.00001 -0.00003 0.00002 -0.00001 2.07724 R15 1.84459 -0.00008 -0.00009 -0.00009 -0.00018 1.84440 R16 2.27775 -0.00004 -0.00004 -0.00001 -0.00006 2.27769 R17 2.70413 0.00000 -0.00005 0.00001 -0.00004 2.70409 R18 2.07915 -0.00001 0.00001 -0.00003 -0.00002 2.07913 R19 2.07249 -0.00001 0.00004 -0.00002 0.00002 2.07250 R20 1.84124 0.00001 -0.00004 0.00004 -0.00000 1.84123 R21 1.83714 0.00004 -0.00000 0.00006 0.00006 1.83720 R22 1.82971 -0.00000 -0.00002 0.00000 -0.00001 1.82969 A1 1.84834 0.00004 -0.00004 0.00028 0.00023 1.84858 A2 1.97281 -0.00006 0.00014 -0.00016 -0.00002 1.97279 A3 1.95478 0.00001 0.00004 -0.00002 0.00002 1.95480 A4 1.91100 0.00000 0.00012 0.00007 0.00019 1.91119 A5 1.86011 -0.00002 0.00000 0.00003 0.00003 1.86014 A6 1.91205 0.00003 -0.00025 -0.00017 -0.00042 1.91163 A7 1.80733 -0.00002 0.00018 -0.00001 0.00017 1.80750 A8 1.99718 -0.00002 -0.00051 0.00010 -0.00041 1.99677 A9 1.89315 0.00002 0.00015 0.00013 0.00028 1.89343 A10 1.99172 0.00004 0.00023 0.00021 0.00044 1.99216 A11 1.91174 -0.00000 -0.00031 -0.00006 -0.00037 1.91137 A12 1.86071 -0.00001 0.00025 -0.00036 -0.00012 1.86060 A13 1.93467 0.00001 0.00019 0.00015 0.00034 1.93501 A14 1.97122 0.00001 0.00000 -0.00004 -0.00004 1.97117 A15 1.88083 -0.00002 0.00012 0.00010 0.00022 1.88105 A16 1.87416 0.00001 -0.00024 -0.00002 -0.00027 1.87389 A17 1.91037 0.00002 0.00003 0.00009 0.00012 1.91049 A18 1.90305 -0.00002 -0.00004 -0.00018 -0.00023 1.90282 A19 1.92387 -0.00000 0.00014 0.00006 0.00020 1.92407 A20 1.82439 0.00001 -0.00005 0.00013 0.00008 1.82447 A21 1.93869 0.00006 -0.00032 0.00014 -0.00018 1.93851 A22 1.94467 -0.00005 0.00022 -0.00013 0.00008 1.94476 A23 1.94042 -0.00005 0.00002 -0.00030 -0.00028 1.94014 A24 1.89170 0.00001 0.00020 -0.00009 0.00011 1.89180 A25 1.92167 0.00001 -0.00004 0.00023 0.00018 1.92185 A26 1.84036 0.00003 0.00017 -0.00017 -0.00000 1.84035 A27 1.93057 -0.00003 0.00004 0.00000 0.00004 1.93061 A28 2.15401 0.00002 -0.00017 0.00001 -0.00016 2.15385 A29 2.19861 0.00001 0.00013 -0.00001 0.00012 2.19873 A30 1.84149 -0.00001 -0.00013 -0.00004 -0.00017 1.84132 A31 1.92798 0.00000 0.00011 0.00001 0.00012 1.92809 A32 1.90959 0.00001 -0.00000 0.00007 0.00007 1.90966 A33 1.94217 -0.00000 0.00004 -0.00002 0.00002 1.94219 A34 1.94106 -0.00000 0.00001 -0.00003 -0.00002 1.94104 A35 1.90104 -0.00000 -0.00003 0.00001 -0.00002 1.90103 A36 1.83383 0.00002 0.00009 0.00022 0.00031 1.83414 A37 1.86825 -0.00007 -0.00006 -0.00039 -0.00045 1.86780 A38 1.89345 -0.00000 0.00011 -0.00002 0.00009 1.89354 D1 0.30426 -0.00001 -0.00004 -0.00123 -0.00127 0.30299 D2 2.48294 0.00001 0.00007 -0.00091 -0.00084 2.48210 D3 -1.72565 -0.00000 0.00016 -0.00121 -0.00105 -1.72670 D4 -1.78799 -0.00001 -0.00024 -0.00140 -0.00164 -1.78964 D5 0.39069 0.00001 -0.00013 -0.00108 -0.00122 0.38947 D6 2.46529 -0.00000 -0.00004 -0.00139 -0.00143 2.46386 D7 2.32516 -0.00001 -0.00004 -0.00104 -0.00108 2.32407 D8 -1.77935 0.00002 0.00007 -0.00072 -0.00066 -1.78000 D9 0.29525 0.00000 0.00016 -0.00103 -0.00087 0.29438 D10 -0.39416 0.00003 0.00078 0.00134 0.00213 -0.39203 D11 1.73809 -0.00002 0.00100 0.00136 0.00235 1.74045 D12 -2.47845 0.00001 0.00076 0.00121 0.00198 -2.47647 D13 3.04961 0.00002 -0.00032 0.00024 -0.00008 3.04953 D14 0.93733 0.00000 -0.00044 0.00008 -0.00036 0.93697 D15 -1.13498 0.00001 -0.00054 -0.00003 -0.00057 -1.13554 D16 0.99368 -0.00000 -0.00043 -0.00006 -0.00049 0.99319 D17 -1.11860 -0.00002 -0.00055 -0.00022 -0.00077 -1.11937 D18 3.09228 -0.00001 -0.00065 -0.00033 -0.00098 3.09130 D19 -1.04038 0.00000 -0.00036 -0.00004 -0.00040 -1.04078 D20 3.13052 -0.00001 -0.00048 -0.00020 -0.00068 3.12985 D21 1.05822 -0.00001 -0.00058 -0.00031 -0.00088 1.05733 D22 -0.12797 0.00001 -0.00061 0.00074 0.00013 -0.12784 D23 1.96626 -0.00002 -0.00079 0.00054 -0.00025 1.96601 D24 -2.16744 0.00001 -0.00092 0.00084 -0.00008 -2.16753 D25 -2.31018 0.00002 -0.00024 0.00049 0.00026 -2.30993 D26 -0.21595 0.00000 -0.00041 0.00029 -0.00012 -0.21607 D27 1.93353 0.00003 -0.00054 0.00059 0.00005 1.93357 D28 1.88876 0.00002 -0.00049 0.00086 0.00038 1.88914 D29 -2.30019 -0.00001 -0.00067 0.00066 -0.00000 -2.30019 D30 -0.15071 0.00002 -0.00080 0.00096 0.00016 -0.15055 D31 -1.37367 0.00002 0.00052 0.00272 0.00325 -1.37042 D32 0.70390 0.00000 0.00055 0.00295 0.00350 0.70739 D33 2.81671 0.00001 0.00048 0.00275 0.00323 2.81993 D34 0.31830 -0.00003 -0.00121 -0.00091 -0.00212 0.31618 D35 -2.82376 0.00000 -0.00147 -0.00046 -0.00193 -2.82569 D36 -3.03406 0.00001 0.00001 -0.00015 -0.00014 -3.03420 D37 1.14832 0.00001 -0.00002 -0.00011 -0.00013 1.14819 D38 -0.94433 0.00000 -0.00005 -0.00018 -0.00022 -0.94455 D39 -0.93864 -0.00000 0.00018 0.00001 0.00019 -0.93845 D40 -3.03944 0.00000 0.00016 0.00005 0.00020 -3.03924 D41 1.15109 -0.00001 0.00012 -0.00001 0.00011 1.15120 D42 1.16714 -0.00000 0.00034 0.00003 0.00037 1.16751 D43 -0.93366 0.00000 0.00032 0.00007 0.00038 -0.93327 D44 -3.02631 -0.00000 0.00029 0.00000 0.00029 -3.02602 D45 2.83288 -0.00001 -0.00010 -0.00050 -0.00060 2.83227 D46 0.68297 -0.00001 -0.00019 -0.00057 -0.00076 0.68221 D47 -1.41009 -0.00000 -0.00025 -0.00044 -0.00069 -1.41078 D48 -0.10331 0.00003 0.00113 0.00006 0.00119 -0.10212 D49 3.03877 -0.00001 0.00140 -0.00040 0.00100 3.03977 D50 -2.19638 -0.00003 0.00154 -0.00003 0.00150 -2.19488 D51 0.94569 -0.00006 0.00180 -0.00049 0.00131 0.94700 D52 1.97241 -0.00001 0.00145 -0.00007 0.00138 1.97379 D53 -1.16870 -0.00005 0.00172 -0.00053 0.00119 -1.16751 D54 -2.45815 -0.00007 -0.00288 -0.00577 -0.00865 -2.46679 D55 -0.43433 -0.00005 -0.00313 -0.00570 -0.00883 -0.44316 D56 1.66240 -0.00006 -0.00291 -0.00586 -0.00876 1.65364 D57 2.80877 -0.00001 0.00133 0.00023 0.00156 2.81032 D58 -1.38295 -0.00001 0.00140 0.00021 0.00161 -1.38135 D59 0.73993 -0.00002 0.00140 0.00019 0.00159 0.74152 Item Value Threshold Converged? Maximum Force 0.000153 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.013725 0.010000 NO RMS Displacement 0.002139 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568152 0.000000 3 O 1.450267 2.410324 0.000000 4 C 1.525362 2.580232 2.430457 0.000000 5 C 2.450683 1.551112 2.373050 3.399643 0.000000 6 O 2.496583 1.399881 3.585212 2.794798 2.478270 7 C 2.310854 2.435593 1.355195 3.201623 1.528456 8 C 2.544387 3.946710 2.920847 1.526940 4.604636 9 O 2.382404 2.867740 2.839181 1.422690 3.156594 10 O 3.392656 2.446666 3.411559 3.831856 1.414996 11 O 3.445164 3.607567 2.255650 4.144890 2.439975 12 O 3.741076 4.926211 4.165753 2.355195 5.539085 13 H 1.093924 2.222858 2.050675 2.153827 3.298217 14 H 2.177764 1.093628 2.969551 3.409318 2.176059 15 H 2.130703 2.827651 3.362507 1.100493 3.975879 16 H 3.241654 2.204533 3.044442 4.394888 1.099229 17 H 2.777643 1.907874 3.660952 2.723861 2.475426 18 H 2.851209 4.322013 3.366501 2.171906 5.192123 19 H 2.742323 4.187350 2.530044 2.155851 4.514746 20 H 3.191603 3.820648 3.578608 1.922253 4.104049 21 H 3.824089 3.186720 3.510396 4.160405 1.937158 22 H 4.449601 5.732527 4.646612 3.188920 6.231751 6 7 8 9 10 6 O 0.000000 7 C 3.557196 0.000000 8 C 4.314563 3.957004 0.000000 9 O 2.844852 3.036896 2.408994 0.000000 10 O 2.647547 2.428975 5.102175 3.071364 0.000000 11 O 4.646341 1.205303 4.663432 3.755577 2.955840 12 O 4.961864 4.990276 1.430945 2.682304 5.723273 13 H 3.118669 3.135713 2.784879 3.331526 4.382836 14 H 2.007651 3.081617 4.665345 3.920289 3.240556 15 H 2.604312 4.101798 2.153626 2.078096 4.328810 16 H 3.159653 2.145860 5.561508 4.253715 2.068885 17 H 0.976016 3.455327 4.224029 2.292898 2.174274 18 H 4.740156 4.586941 1.100228 3.362215 5.872498 19 H 4.808906 3.535717 1.096722 2.708238 5.072023 20 H 3.674658 3.852305 2.372730 0.974339 3.895906 21 H 3.518249 2.360102 5.234339 3.226109 0.972206 22 H 5.874616 5.496026 1.965694 3.455506 6.436519 11 12 13 14 15 11 O 0.000000 12 O 5.581584 0.000000 13 H 4.234707 4.094206 0.000000 14 H 4.227784 5.753883 2.344228 0.000000 15 H 5.127664 2.646103 2.455309 3.506798 0.000000 16 H 2.813296 6.580605 3.875327 2.323126 4.915716 17 H 4.405755 4.674027 3.621940 2.782841 2.685956 18 H 5.371311 2.097814 2.649979 4.826590 2.454227 19 H 4.019698 2.094308 3.064685 4.914037 3.058383 20 H 4.416516 2.110352 4.028782 4.854614 2.423445 21 H 2.482836 5.792150 4.858964 4.017315 4.822811 22 H 5.939109 0.968232 4.745540 6.548297 3.578088 16 17 18 19 20 16 H 0.000000 17 H 3.329423 0.000000 18 H 6.049863 4.850352 0.000000 19 H 5.418329 4.663889 1.787690 0.000000 20 H 5.202731 3.067433 3.395685 2.726686 0.000000 21 H 2.530724 2.945629 6.098298 5.031299 3.929909 22 H 7.255682 5.569081 2.471406 2.249794 2.822926 21 22 21 H 0.000000 22 H 6.397586 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202371 -0.189695 -1.134303 2 6 0 1.063849 -1.069003 -0.846893 3 8 0 0.220208 1.186197 -0.956470 4 6 0 -1.364441 -0.491192 -0.193334 5 6 0 2.011467 -0.104620 -0.086672 6 8 0 0.796617 -2.263206 -0.167089 7 6 0 1.318610 1.255482 -0.165732 8 6 0 -2.549386 0.451584 -0.389867 9 8 0 -0.883901 -0.376853 1.140853 10 8 0 2.182214 -0.513574 1.257135 11 8 0 1.676111 2.265426 0.386500 12 8 0 -3.472947 0.127744 0.654052 13 1 0 -0.538275 -0.281489 -2.171324 14 1 0 1.516486 -1.347972 -1.802570 15 1 0 -1.690038 -1.523160 -0.393619 16 1 0 2.988166 -0.025792 -0.584820 17 1 0 0.682137 -2.009711 0.768454 18 1 0 -2.999958 0.301609 -1.382336 19 1 0 -2.206434 1.490103 -0.308262 20 1 0 -1.682833 -0.288044 1.691451 21 1 0 2.202386 0.292959 1.799611 22 1 0 -4.084431 0.870300 0.764372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4108568 0.7327391 0.6178555 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.6935658050 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) SCF Done: E(RB+HF-LYP) = -685.956956296 A.U. after 8 cycles Convg = 0.7747D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000108095 RMS 0.000028287 Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.41D+00 RLast= 1.80D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00115 0.00368 0.00484 0.00533 0.00657 Eigenvalues --- 0.01122 0.01429 0.01577 0.02869 0.03921 Eigenvalues --- 0.04433 0.04527 0.05205 0.05389 0.05572 Eigenvalues --- 0.05876 0.05962 0.06286 0.06541 0.06829 Eigenvalues --- 0.07759 0.08053 0.08197 0.10998 0.12843 Eigenvalues --- 0.13439 0.13595 0.15736 0.16167 0.16368 Eigenvalues --- 0.17312 0.18613 0.19623 0.20149 0.22032 Eigenvalues --- 0.23113 0.23329 0.25780 0.28677 0.29484 Eigenvalues --- 0.31302 0.32456 0.33347 0.34321 0.34508 Eigenvalues --- 0.34623 0.34630 0.34876 0.35079 0.41716 Eigenvalues --- 0.41938 0.42503 0.45168 0.47367 0.51152 Eigenvalues --- 0.51216 0.51471 0.54336 0.73931 0.98429 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.417 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.90211 -1.62307 -0.35532 -0.04081 0.15342 DIIS coeff's: -0.04200 0.01143 -0.02082 0.02566 -0.01046 DIIS coeff's: -0.00015 Cosine: 0.992 > 0.500 Length: 1.014 GDIIS step was calculated using 11 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00659450 RMS(Int)= 0.00006406 Iteration 2 RMS(Cart)= 0.00005958 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96338 0.00007 -0.00030 0.00037 0.00007 2.96344 R2 2.74061 -0.00011 -0.00067 -0.00027 -0.00095 2.73966 R3 2.88252 0.00004 0.00058 -0.00006 0.00052 2.88304 R4 2.06722 -0.00001 0.00014 -0.00000 0.00014 2.06736 R5 2.93118 -0.00000 -0.00030 -0.00032 -0.00062 2.93055 R6 2.64539 0.00004 -0.00012 0.00004 -0.00008 2.64531 R7 2.06666 -0.00001 0.00006 -0.00003 0.00003 2.06668 R8 2.56095 0.00002 0.00025 0.00009 0.00034 2.56129 R9 2.88550 -0.00000 0.00054 -0.00014 0.00040 2.88590 R10 2.68849 0.00000 -0.00094 -0.00012 -0.00105 2.68744 R11 2.07963 -0.00001 0.00012 0.00001 0.00013 2.07976 R12 2.88836 -0.00002 -0.00015 -0.00009 -0.00023 2.88813 R13 2.67396 -0.00007 0.00057 -0.00031 0.00026 2.67421 R14 2.07724 0.00003 -0.00001 0.00016 0.00015 2.07739 R15 1.84440 0.00000 -0.00034 -0.00000 -0.00034 1.84406 R16 2.27769 0.00001 -0.00011 -0.00001 -0.00012 2.27757 R17 2.70409 0.00001 -0.00002 -0.00003 -0.00005 2.70405 R18 2.07913 -0.00001 -0.00006 -0.00000 -0.00006 2.07907 R19 2.07250 -0.00001 0.00004 -0.00002 0.00003 2.07253 R20 1.84123 0.00001 0.00002 -0.00004 -0.00002 1.84121 R21 1.83720 0.00004 0.00014 0.00010 0.00024 1.83744 R22 1.82969 0.00001 -0.00003 0.00001 -0.00002 1.82967 A1 1.84858 0.00005 0.00045 0.00040 0.00084 1.84942 A2 1.97279 -0.00004 -0.00002 -0.00022 -0.00024 1.97255 A3 1.95480 -0.00001 0.00013 -0.00013 0.00000 1.95480 A4 1.91119 -0.00003 0.00039 -0.00025 0.00014 1.91134 A5 1.86014 -0.00001 0.00005 0.00013 0.00018 1.86032 A6 1.91163 0.00004 -0.00093 0.00009 -0.00084 1.91079 A7 1.80750 -0.00006 0.00032 0.00002 0.00033 1.80784 A8 1.99677 0.00005 -0.00079 0.00032 -0.00047 1.99630 A9 1.89343 0.00000 0.00044 0.00005 0.00049 1.89392 A10 1.99216 0.00001 0.00111 -0.00004 0.00107 1.99323 A11 1.91137 0.00002 -0.00086 -0.00002 -0.00088 1.91049 A12 1.86060 -0.00003 -0.00025 -0.00032 -0.00057 1.86002 A13 1.93501 -0.00000 0.00065 0.00008 0.00072 1.93574 A14 1.97117 -0.00001 -0.00006 -0.00016 -0.00022 1.97095 A15 1.88105 -0.00002 0.00049 -0.00029 0.00019 1.88124 A16 1.87389 0.00002 -0.00061 0.00023 -0.00038 1.87351 A17 1.91049 0.00002 0.00017 0.00008 0.00025 1.91074 A18 1.90282 -0.00001 -0.00042 0.00003 -0.00039 1.90243 A19 1.92407 -0.00000 0.00045 0.00012 0.00057 1.92464 A20 1.82447 0.00004 0.00013 0.00021 0.00034 1.82482 A21 1.93851 0.00004 -0.00017 -0.00028 -0.00045 1.93806 A22 1.94476 -0.00004 0.00017 -0.00019 -0.00002 1.94474 A23 1.94014 -0.00006 -0.00058 -0.00067 -0.00125 1.93889 A24 1.89180 -0.00001 0.00017 -0.00001 0.00016 1.89196 A25 1.92185 0.00003 0.00027 0.00088 0.00115 1.92300 A26 1.84035 0.00009 0.00033 0.00068 0.00101 1.84136 A27 1.93061 -0.00001 -0.00000 0.00011 0.00011 1.93071 A28 2.15385 0.00004 -0.00027 0.00007 -0.00020 2.15365 A29 2.19873 -0.00003 0.00028 -0.00018 0.00010 2.19883 A30 1.84132 0.00001 -0.00026 -0.00009 -0.00035 1.84096 A31 1.92809 -0.00001 0.00019 -0.00005 0.00014 1.92823 A32 1.90966 0.00000 0.00020 -0.00007 0.00014 1.90980 A33 1.94219 0.00000 -0.00004 0.00015 0.00012 1.94231 A34 1.94104 -0.00001 -0.00003 -0.00003 -0.00005 1.94099 A35 1.90103 0.00000 -0.00006 0.00007 0.00001 1.90104 A36 1.83414 0.00000 0.00070 -0.00002 0.00068 1.83482 A37 1.86780 -0.00006 -0.00093 -0.00076 -0.00169 1.86611 A38 1.89354 -0.00002 0.00028 -0.00015 0.00014 1.89368 D1 0.30299 -0.00002 -0.00283 -0.00225 -0.00508 0.29791 D2 2.48210 -0.00001 -0.00169 -0.00209 -0.00378 2.47832 D3 -1.72670 -0.00002 -0.00220 -0.00226 -0.00445 -1.73115 D4 -1.78964 0.00001 -0.00359 -0.00208 -0.00567 -1.79531 D5 0.38947 0.00001 -0.00245 -0.00192 -0.00437 0.38510 D6 2.46386 0.00001 -0.00296 -0.00209 -0.00505 2.45881 D7 2.32407 -0.00000 -0.00244 -0.00193 -0.00437 2.31970 D8 -1.78000 -0.00000 -0.00130 -0.00177 -0.00307 -1.78307 D9 0.29438 -0.00000 -0.00181 -0.00194 -0.00374 0.29064 D10 -0.39203 0.00002 0.00379 0.00198 0.00577 -0.38627 D11 1.74045 -0.00002 0.00425 0.00182 0.00607 1.74651 D12 -2.47647 0.00001 0.00338 0.00187 0.00525 -2.47123 D13 3.04953 0.00001 -0.00082 -0.00070 -0.00152 3.04801 D14 0.93697 0.00000 -0.00133 -0.00049 -0.00183 0.93514 D15 -1.13554 0.00001 -0.00179 -0.00060 -0.00240 -1.13794 D16 0.99319 -0.00001 -0.00163 -0.00090 -0.00253 0.99066 D17 -1.11937 -0.00001 -0.00214 -0.00069 -0.00284 -1.12221 D18 3.09130 -0.00001 -0.00260 -0.00080 -0.00340 3.08790 D19 -1.04078 -0.00000 -0.00138 -0.00096 -0.00235 -1.04313 D20 3.12985 -0.00001 -0.00190 -0.00076 -0.00265 3.12720 D21 1.05733 -0.00000 -0.00235 -0.00087 -0.00322 1.05411 D22 -0.12784 0.00002 0.00111 0.00180 0.00290 -0.12494 D23 1.96601 -0.00001 0.00040 0.00098 0.00138 1.96739 D24 -2.16753 0.00003 0.00075 0.00178 0.00253 -2.16500 D25 -2.30993 -0.00001 0.00119 0.00140 0.00259 -2.30733 D26 -0.21607 -0.00003 0.00049 0.00059 0.00107 -0.21500 D27 1.93357 0.00000 0.00083 0.00139 0.00222 1.93579 D28 1.88914 0.00001 0.00140 0.00185 0.00325 1.89239 D29 -2.30019 -0.00002 0.00069 0.00103 0.00173 -2.29846 D30 -0.15055 0.00002 0.00104 0.00184 0.00287 -0.14767 D31 -1.37042 0.00003 0.00646 0.00415 0.01062 -1.35980 D32 0.70739 -0.00000 0.00714 0.00439 0.01153 0.71893 D33 2.81993 0.00001 0.00657 0.00412 0.01068 2.83062 D34 0.31618 -0.00001 -0.00317 -0.00081 -0.00398 0.31220 D35 -2.82569 0.00001 -0.00339 -0.00114 -0.00453 -2.83022 D36 -3.03420 0.00002 -0.00022 0.00090 0.00067 -3.03353 D37 1.14819 0.00001 -0.00013 0.00080 0.00067 1.14886 D38 -0.94455 0.00001 -0.00030 0.00078 0.00048 -0.94407 D39 -0.93845 -0.00001 0.00047 0.00047 0.00095 -0.93750 D40 -3.03924 -0.00001 0.00057 0.00037 0.00094 -3.03829 D41 1.15120 -0.00001 0.00040 0.00035 0.00076 1.15196 D42 1.16751 -0.00000 0.00087 0.00069 0.00155 1.16907 D43 -0.93327 -0.00001 0.00096 0.00059 0.00155 -0.93173 D44 -3.02602 -0.00001 0.00079 0.00057 0.00136 -3.02466 D45 2.83227 -0.00000 -0.00162 0.00010 -0.00152 2.83075 D46 0.68221 0.00001 -0.00197 0.00044 -0.00152 0.68068 D47 -1.41078 0.00001 -0.00183 0.00028 -0.00155 -1.41233 D48 -0.10212 0.00000 0.00120 -0.00070 0.00049 -0.10163 D49 3.03977 -0.00002 0.00142 -0.00037 0.00106 3.04083 D50 -2.19488 -0.00003 0.00162 -0.00014 0.00148 -2.19340 D51 0.94700 -0.00005 0.00185 0.00019 0.00204 0.94905 D52 1.97379 -0.00003 0.00154 -0.00082 0.00072 1.97452 D53 -1.16751 -0.00005 0.00177 -0.00048 0.00129 -1.16622 D54 -2.46679 -0.00006 -0.01676 -0.01000 -0.02676 -2.49355 D55 -0.44316 -0.00003 -0.01705 -0.01033 -0.02738 -0.47054 D56 1.65364 -0.00006 -0.01704 -0.01019 -0.02723 1.62641 D57 2.81032 -0.00001 0.00243 -0.00016 0.00228 2.81260 D58 -1.38135 -0.00002 0.00248 -0.00019 0.00229 -1.37906 D59 0.74152 -0.00002 0.00236 -0.00001 0.00235 0.74387 Item Value Threshold Converged? Maximum Force 0.000108 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.045400 0.010000 NO RMS Displacement 0.006589 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568187 0.000000 3 O 1.449766 2.410728 0.000000 4 C 1.525637 2.580287 2.430404 0.000000 5 C 2.450774 1.550782 2.373174 3.403228 0.000000 6 O 2.496206 1.399838 3.583996 2.792983 2.478807 7 C 2.311156 2.435554 1.355374 3.205624 1.528332 8 C 2.544606 3.946806 2.919483 1.527151 4.606859 9 O 2.382356 2.866705 2.840873 1.422132 3.162843 10 O 3.393301 2.446119 3.410376 3.837029 1.415133 11 O 3.445753 3.607482 2.255632 4.150624 2.439866 12 O 3.741081 4.925932 4.164627 2.355030 5.542540 13 H 1.093999 2.222948 2.050432 2.153511 3.296833 14 H 2.178171 1.093642 2.972433 3.408358 2.175132 15 H 2.130706 2.828532 3.362126 1.100561 3.980445 16 H 3.240776 2.204286 3.045010 4.397352 1.099307 17 H 2.772832 1.908406 3.656176 2.715306 2.481296 18 H 2.851759 4.322849 3.364752 2.172167 5.193547 19 H 2.742366 4.186937 2.528488 2.156148 4.515755 20 H 3.191697 3.820007 3.579341 1.922234 4.110006 21 H 3.837439 3.192473 3.519027 4.186316 1.936224 22 H 4.450026 5.732686 4.646117 3.189202 6.235638 6 7 8 9 10 6 O 0.000000 7 C 3.556647 0.000000 8 C 4.313290 3.959414 0.000000 9 O 2.838656 3.044747 2.408932 0.000000 10 O 2.647883 2.427944 5.105787 3.078875 0.000000 11 O 4.646058 1.205239 4.667641 3.766942 2.955201 12 O 4.959522 4.994048 1.430919 2.681553 5.728760 13 H 3.119605 3.134720 2.785373 3.331011 4.382746 14 H 2.007206 3.082592 4.665294 3.918718 3.239100 15 H 2.605509 4.105853 2.153574 2.078063 4.336927 16 H 3.161031 2.145928 5.562683 4.259812 2.069875 17 H 0.975835 3.455503 4.214964 2.280417 2.182838 18 H 4.741000 4.587925 1.100198 3.362010 5.875813 19 H 4.806517 3.537191 1.096737 2.708807 5.073121 20 H 3.669586 3.859339 2.372685 0.974328 3.903678 21 H 3.527346 2.363869 5.259535 3.259866 0.972332 22 H 5.872472 5.500434 1.965754 3.456078 6.442169 11 12 13 14 15 11 O 0.000000 12 O 5.588319 0.000000 13 H 4.233579 4.094300 0.000000 14 H 4.228279 5.752885 2.344315 0.000000 15 H 5.133537 2.646387 2.453339 3.504603 0.000000 16 H 2.812961 6.583271 3.872032 2.321714 4.918466 17 H 4.407178 4.663680 3.618068 2.784034 2.681314 18 H 5.373200 2.097850 2.650820 4.827072 2.453667 19 H 4.022837 2.094260 3.065705 4.914711 3.058422 20 H 4.427698 2.109686 4.028583 4.853271 2.424529 21 H 2.483376 5.822876 4.869562 4.017514 4.850782 22 H 5.946750 0.968221 4.745983 6.548050 3.578150 16 17 18 19 20 16 H 0.000000 17 H 3.337919 0.000000 18 H 6.049604 4.843246 0.000000 19 H 5.418896 4.654068 1.787685 0.000000 20 H 5.208739 3.055764 3.395577 2.726793 0.000000 21 H 2.520333 2.964903 6.120897 5.052462 3.965460 22 H 7.258920 5.558965 2.470686 2.250502 2.823461 21 22 21 H 0.000000 22 H 6.428560 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203045 -0.185547 -1.133327 2 6 0 1.061179 -1.068398 -0.847811 3 8 0 0.220601 1.188734 -0.949757 4 6 0 -1.367192 -0.489521 -0.195281 5 6 0 2.012830 -0.107198 -0.089273 6 8 0 0.790820 -2.262384 -0.168952 7 6 0 1.322430 1.254304 -0.163174 8 6 0 -2.549493 0.457685 -0.388040 9 8 0 -0.888265 -0.384575 1.139662 10 8 0 2.185586 -0.518310 1.253762 11 8 0 1.684321 2.262691 0.388905 12 8 0 -3.474553 0.130721 0.653540 13 1 0 -0.538223 -0.273097 -2.171029 14 1 0 1.512300 -1.348450 -1.803904 15 1 0 -1.695498 -1.519271 -0.402799 16 1 0 2.988125 -0.029388 -0.590491 17 1 0 0.667746 -2.009085 0.765364 18 1 0 -2.999680 0.314175 -1.381605 19 1 0 -2.203893 1.494869 -0.300632 20 1 0 -1.687214 -0.295431 1.690163 21 1 0 2.233540 0.289368 1.793009 22 1 0 -4.085539 0.873340 0.766076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4123369 0.7318940 0.6169436 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.5545312374 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956961247 A.U. after 10 cycles Convg = 0.7462D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000248604 RMS 0.000054241 Step number 19 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.99D+00 RLast= 5.52D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00092 0.00310 0.00465 0.00516 0.00648 Eigenvalues --- 0.01130 0.01423 0.01579 0.02890 0.03894 Eigenvalues --- 0.04434 0.04504 0.05210 0.05388 0.05586 Eigenvalues --- 0.05876 0.06010 0.06297 0.06602 0.06849 Eigenvalues --- 0.07732 0.08052 0.08276 0.11006 0.12681 Eigenvalues --- 0.13360 0.13691 0.15768 0.16165 0.16451 Eigenvalues --- 0.17290 0.18606 0.19667 0.20267 0.21942 Eigenvalues --- 0.23112 0.23442 0.25699 0.28699 0.29621 Eigenvalues --- 0.32065 0.32491 0.33358 0.34329 0.34511 Eigenvalues --- 0.34623 0.34681 0.34959 0.34989 0.41705 Eigenvalues --- 0.41969 0.42959 0.45012 0.49188 0.51182 Eigenvalues --- 0.51229 0.51477 0.59858 0.76373 0.99551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.90018 -1.58016 -0.13169 0.54105 0.41954 DIIS coeff's: -0.04073 -0.12515 0.04208 0.00142 -0.00859 DIIS coeff's: -0.02424 0.03868 -0.03239 Cosine: 0.689 > 0.500 Length: 2.505 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00438105 RMS(Int)= 0.00002264 Iteration 2 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96344 0.00016 0.00067 0.00022 0.00089 2.96433 R2 2.73966 0.00007 -0.00070 0.00030 -0.00039 2.73927 R3 2.88304 -0.00003 0.00023 -0.00009 0.00014 2.88318 R4 2.06736 -0.00003 -0.00006 -0.00001 -0.00006 2.06730 R5 2.93055 0.00009 -0.00011 0.00030 0.00018 2.93074 R6 2.64531 0.00007 -0.00006 -0.00003 -0.00009 2.64522 R7 2.06668 -0.00004 -0.00019 -0.00008 -0.00027 2.06642 R8 2.56129 -0.00009 -0.00011 0.00008 -0.00003 2.56126 R9 2.88590 -0.00007 0.00008 -0.00029 -0.00022 2.88568 R10 2.68744 0.00025 0.00026 0.00016 0.00042 2.68786 R11 2.07976 -0.00003 -0.00008 0.00002 -0.00006 2.07970 R12 2.88813 -0.00000 -0.00028 0.00000 -0.00029 2.88784 R13 2.67421 -0.00021 -0.00039 -0.00027 -0.00067 2.67355 R14 2.07739 0.00005 0.00019 0.00011 0.00029 2.07768 R15 1.84406 0.00010 0.00004 0.00004 0.00008 1.84414 R16 2.27757 0.00012 0.00013 -0.00006 0.00007 2.27764 R17 2.70405 0.00003 0.00013 0.00001 0.00014 2.70419 R18 2.07907 0.00000 -0.00005 0.00003 -0.00002 2.07905 R19 2.07253 -0.00002 -0.00014 0.00004 -0.00010 2.07243 R20 1.84121 0.00001 0.00009 -0.00004 0.00005 1.84126 R21 1.83744 0.00002 0.00015 0.00007 0.00021 1.83766 R22 1.82967 0.00002 0.00004 -0.00002 0.00002 1.82970 A1 1.84942 0.00004 0.00059 0.00004 0.00064 1.85006 A2 1.97255 -0.00001 -0.00090 -0.00002 -0.00093 1.97163 A3 1.95480 -0.00005 -0.00003 -0.00020 -0.00025 1.95456 A4 1.91134 -0.00006 -0.00030 0.00021 -0.00009 1.91124 A5 1.86032 0.00001 0.00022 -0.00007 0.00015 1.86047 A6 1.91079 0.00006 0.00048 0.00005 0.00053 1.91133 A7 1.80784 -0.00013 -0.00033 0.00004 -0.00029 1.80754 A8 1.99630 0.00014 0.00128 -0.00036 0.00093 1.99723 A9 1.89392 -0.00001 0.00003 -0.00008 -0.00004 1.89388 A10 1.99323 -0.00001 -0.00009 0.00031 0.00022 1.99345 A11 1.91049 0.00008 0.00045 0.00025 0.00069 1.91118 A12 1.86002 -0.00007 -0.00129 -0.00014 -0.00143 1.85860 A13 1.93574 -0.00001 -0.00013 0.00014 -0.00002 1.93572 A14 1.97095 -0.00000 0.00007 0.00025 0.00032 1.97127 A15 1.88124 -0.00002 -0.00044 -0.00012 -0.00057 1.88067 A16 1.87351 0.00003 0.00039 0.00019 0.00057 1.87409 A17 1.91074 0.00001 0.00030 -0.00039 -0.00009 1.91065 A18 1.90243 -0.00000 -0.00004 0.00006 0.00002 1.90246 A19 1.92464 -0.00001 -0.00028 0.00002 -0.00026 1.92438 A20 1.82482 0.00007 0.00030 0.00009 0.00038 1.82519 A21 1.93806 0.00001 0.00080 -0.00045 0.00037 1.93843 A22 1.94474 -0.00003 -0.00093 0.00042 -0.00052 1.94422 A23 1.93889 -0.00005 -0.00102 -0.00016 -0.00118 1.93771 A24 1.89196 -0.00006 -0.00015 -0.00040 -0.00055 1.89141 A25 1.92300 0.00005 0.00092 0.00047 0.00139 1.92439 A26 1.84136 0.00003 0.00025 -0.00021 0.00004 1.84140 A27 1.93071 0.00002 0.00009 0.00001 0.00009 1.93080 A28 2.15365 0.00008 0.00026 0.00009 0.00037 2.15402 A29 2.19883 -0.00010 -0.00037 -0.00010 -0.00046 2.19837 A30 1.84096 0.00007 0.00023 -0.00002 0.00020 1.84117 A31 1.92823 -0.00004 -0.00008 -0.00020 -0.00028 1.92795 A32 1.90980 -0.00002 0.00005 -0.00005 0.00001 1.90980 A33 1.94231 -0.00001 -0.00003 -0.00005 -0.00008 1.94222 A34 1.94099 -0.00001 -0.00021 0.00025 0.00004 1.94103 A35 1.90104 0.00002 0.00005 0.00006 0.00011 1.90115 A36 1.83482 -0.00003 -0.00002 0.00010 0.00007 1.83489 A37 1.86611 0.00001 -0.00093 -0.00016 -0.00109 1.86502 A38 1.89368 -0.00003 -0.00029 0.00016 -0.00013 1.89355 D1 0.29791 -0.00001 -0.00269 -0.00104 -0.00375 0.29416 D2 2.47832 -0.00003 -0.00227 -0.00085 -0.00312 2.47520 D3 -1.73115 -0.00004 -0.00307 -0.00131 -0.00438 -1.73553 D4 -1.79531 0.00003 -0.00219 -0.00132 -0.00352 -1.79884 D5 0.38510 0.00001 -0.00176 -0.00112 -0.00290 0.38220 D6 2.45881 0.00000 -0.00256 -0.00159 -0.00415 2.45466 D7 2.31970 -0.00000 -0.00211 -0.00121 -0.00332 2.31638 D8 -1.78307 -0.00002 -0.00168 -0.00102 -0.00269 -1.78577 D9 0.29064 -0.00003 -0.00248 -0.00148 -0.00395 0.28669 D10 -0.38627 -0.00001 0.00107 0.00078 0.00186 -0.38440 D11 1.74651 -0.00002 0.00019 0.00090 0.00108 1.74760 D12 -2.47123 0.00002 0.00070 0.00103 0.00175 -2.46948 D13 3.04801 0.00001 -0.00112 -0.00040 -0.00153 3.04648 D14 0.93514 0.00002 -0.00122 0.00001 -0.00122 0.93392 D15 -1.13794 0.00003 -0.00086 -0.00005 -0.00092 -1.13886 D16 0.99066 -0.00000 -0.00111 -0.00058 -0.00169 0.98897 D17 -1.12221 0.00001 -0.00122 -0.00016 -0.00138 -1.12359 D18 3.08790 0.00001 -0.00085 -0.00023 -0.00108 3.08681 D19 -1.04313 -0.00001 -0.00149 -0.00064 -0.00212 -1.04525 D20 3.12720 -0.00000 -0.00160 -0.00023 -0.00181 3.12538 D21 1.05411 0.00000 -0.00123 -0.00029 -0.00151 1.05260 D22 -0.12494 0.00001 0.00328 0.00088 0.00416 -0.12078 D23 1.96739 0.00000 0.00265 0.00051 0.00316 1.97056 D24 -2.16500 0.00005 0.00375 0.00110 0.00485 -2.16015 D25 -2.30733 -0.00007 0.00197 0.00112 0.00307 -2.30426 D26 -0.21500 -0.00008 0.00134 0.00074 0.00208 -0.21292 D27 1.93579 -0.00002 0.00243 0.00133 0.00376 1.93955 D28 1.89239 -0.00003 0.00335 0.00092 0.00426 1.89665 D29 -2.29846 -0.00004 0.00272 0.00054 0.00327 -2.29519 D30 -0.14767 0.00002 0.00381 0.00113 0.00495 -0.14272 D31 -1.35980 0.00004 0.01204 0.00171 0.01374 -1.34607 D32 0.71893 -0.00003 0.01251 0.00173 0.01422 0.73315 D33 2.83062 0.00002 0.01207 0.00213 0.01422 2.84484 D34 0.31220 0.00001 0.00106 -0.00019 0.00090 0.31311 D35 -2.83022 0.00003 0.00158 0.00015 0.00176 -2.82847 D36 -3.03353 0.00001 0.00084 -0.00073 0.00011 -3.03342 D37 1.14886 0.00001 0.00079 -0.00055 0.00024 1.14910 D38 -0.94407 0.00003 0.00074 -0.00047 0.00027 -0.94380 D39 -0.93750 -0.00001 0.00052 -0.00099 -0.00047 -0.93797 D40 -3.03829 -0.00001 0.00047 -0.00081 -0.00034 -3.03864 D41 1.15196 0.00000 0.00042 -0.00073 -0.00031 1.15165 D42 1.16907 -0.00002 0.00034 -0.00116 -0.00083 1.16824 D43 -0.93173 -0.00003 0.00028 -0.00098 -0.00070 -0.93242 D44 -3.02466 -0.00001 0.00024 -0.00090 -0.00067 -3.02532 D45 2.83075 0.00000 -0.00038 -0.00008 -0.00047 2.83029 D46 0.68068 0.00002 -0.00038 -0.00007 -0.00044 0.68024 D47 -1.41233 0.00003 -0.00034 0.00009 -0.00025 -1.41258 D48 -0.10163 -0.00001 -0.00283 -0.00048 -0.00329 -0.10491 D49 3.04083 -0.00004 -0.00336 -0.00083 -0.00416 3.03666 D50 -2.19340 -0.00004 -0.00342 0.00008 -0.00333 -2.19673 D51 0.94905 -0.00007 -0.00395 -0.00026 -0.00421 0.94484 D52 1.97452 -0.00004 -0.00382 -0.00014 -0.00396 1.97056 D53 -1.16622 -0.00007 -0.00435 -0.00049 -0.00483 -1.17105 D54 -2.49355 -0.00005 -0.00842 -0.00427 -0.01269 -2.50624 D55 -0.47054 0.00001 -0.00818 -0.00453 -0.01272 -0.48326 D56 1.62641 -0.00006 -0.00844 -0.00483 -0.01327 1.61314 D57 2.81260 -0.00001 -0.00269 -0.00074 -0.00343 2.80917 D58 -1.37906 -0.00003 -0.00266 -0.00102 -0.00369 -1.38274 D59 0.74387 -0.00003 -0.00278 -0.00080 -0.00358 0.74029 Item Value Threshold Converged? Maximum Force 0.000249 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.025205 0.010000 NO RMS Displacement 0.004378 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568658 0.000000 3 O 1.449560 2.411532 0.000000 4 C 1.525711 2.579953 2.430218 0.000000 5 C 2.450939 1.550879 2.373103 3.404883 0.000000 6 O 2.497315 1.399791 3.584108 2.792700 2.479024 7 C 2.310957 2.435866 1.355359 3.206025 1.528181 8 C 2.544840 3.946772 2.918706 1.527036 4.607579 9 O 2.382099 2.864736 2.841055 1.422355 3.164657 10 O 3.395165 2.446224 3.410554 3.841746 1.414780 11 O 3.445479 3.607523 2.255874 4.150322 2.439479 12 O 3.741424 4.925569 4.164305 2.355178 5.544102 13 H 1.093966 2.223167 2.050341 2.153940 3.295731 14 H 2.178450 1.093501 2.975192 3.406908 2.175620 15 H 2.131178 2.828876 3.362163 1.100528 3.982865 16 H 3.238897 2.204114 3.043124 4.397618 1.099462 17 H 2.767525 1.908419 3.651458 2.705074 2.486654 18 H 2.851908 4.323385 3.363521 2.171858 5.193912 19 H 2.742526 4.186706 2.527639 2.156009 4.515638 20 H 3.191546 3.818252 3.579139 1.922498 4.111663 21 H 3.844917 3.195330 3.523556 4.200528 1.935257 22 H 4.449780 5.731540 4.644413 3.188780 6.235281 6 7 8 9 10 6 O 0.000000 7 C 3.555754 0.000000 8 C 4.313226 3.958850 0.000000 9 O 2.834482 3.045444 2.408937 0.000000 10 O 2.648297 2.426547 5.109124 3.083856 0.000000 11 O 4.643982 1.205275 4.666227 3.766631 2.951699 12 O 4.958560 4.994111 1.430995 2.681984 5.733578 13 H 3.121572 3.134142 2.787113 3.331102 4.383598 14 H 2.006016 3.085188 4.665068 3.916214 3.238366 15 H 2.607121 4.106656 2.153467 2.078049 4.343088 16 H 3.162463 2.145501 5.561717 4.261544 2.070667 17 H 0.975875 3.453879 4.203883 2.267337 2.192541 18 H 4.742544 4.586975 1.100188 3.361951 5.878935 19 H 4.805603 3.536073 1.096682 2.708585 5.074615 20 H 3.665749 3.859550 2.372626 0.974354 3.908640 21 H 3.531536 2.364297 5.272738 3.277185 0.972445 22 H 5.870723 5.498378 1.965745 3.454806 6.444337 11 12 13 14 15 11 O 0.000000 12 O 5.587263 0.000000 13 H 4.233433 4.095838 0.000000 14 H 4.231461 5.751768 2.343929 0.000000 15 H 5.133608 2.646136 2.453752 3.502466 0.000000 16 H 2.813710 6.583715 3.867801 2.321671 4.919525 17 H 4.404477 4.651338 3.613342 2.784686 2.672755 18 H 5.371608 2.097851 2.652624 4.827261 2.453561 19 H 4.020843 2.094309 3.067689 4.915395 3.058303 20 H 4.426621 2.110167 4.029110 4.850848 2.424672 21 H 2.479113 5.839476 4.875126 4.017703 4.865879 22 H 5.943067 0.968234 4.747879 6.546943 3.578160 16 17 18 19 20 16 H 0.000000 17 H 3.347028 0.000000 18 H 6.047643 4.833620 0.000000 19 H 5.417194 4.643013 1.787704 0.000000 20 H 5.210447 3.042434 3.395614 2.726270 0.000000 21 H 2.515408 2.977836 6.132674 5.063119 3.983563 22 H 7.257454 5.545364 2.471979 2.249467 2.821876 21 22 21 H 0.000000 22 H 6.442063 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203590 -0.185352 -1.133694 2 6 0 1.060044 -1.069469 -0.846896 3 8 0 0.219904 1.188660 -0.949397 4 6 0 -1.368232 -0.489588 -0.196226 5 6 0 2.013497 -0.107178 -0.091814 6 8 0 0.789818 -2.261886 -0.165329 7 6 0 1.322146 1.253795 -0.163383 8 6 0 -2.549622 0.458929 -0.387203 9 8 0 -0.888624 -0.386739 1.138874 10 8 0 2.190464 -0.516560 1.250830 11 8 0 1.683593 2.261212 0.390833 12 8 0 -3.475044 0.131246 0.653934 13 1 0 -0.537654 -0.272817 -2.171728 14 1 0 1.509420 -1.353193 -1.802568 15 1 0 -1.697676 -1.518773 -0.404571 16 1 0 2.986716 -0.028445 -0.597248 17 1 0 0.655172 -2.005013 0.766453 18 1 0 -2.999965 0.317176 -1.380939 19 1 0 -2.203069 1.495609 -0.298287 20 1 0 -1.687241 -0.297121 1.689824 21 1 0 2.251233 0.292631 1.786710 22 1 0 -4.083271 0.875649 0.769696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4134224 0.7316355 0.6167221 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.5436206306 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956964023 A.U. after 10 cycles Convg = 0.5748D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000192512 RMS 0.000039302 Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.39D+00 RLast= 3.90D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00075 0.00295 0.00437 0.00559 0.00645 Eigenvalues --- 0.01117 0.01464 0.01564 0.02830 0.03906 Eigenvalues --- 0.04313 0.04498 0.05211 0.05388 0.05613 Eigenvalues --- 0.05877 0.05894 0.06275 0.06571 0.06892 Eigenvalues --- 0.07730 0.08018 0.08227 0.10990 0.12291 Eigenvalues --- 0.13392 0.13608 0.15805 0.16159 0.16367 Eigenvalues --- 0.17327 0.18627 0.19800 0.20071 0.21462 Eigenvalues --- 0.22879 0.23438 0.25317 0.28303 0.29071 Eigenvalues --- 0.30151 0.32571 0.33351 0.34320 0.34361 Eigenvalues --- 0.34536 0.34638 0.34750 0.34995 0.41689 Eigenvalues --- 0.42022 0.43016 0.43388 0.49320 0.51204 Eigenvalues --- 0.51266 0.51483 0.55322 0.75553 0.98787 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.73158 -0.42282 -1.63729 1.17633 0.22311 DIIS coeff's: 0.05024 -0.10911 -0.15504 0.12002 0.00103 DIIS coeff's: 0.06062 -0.05401 0.02637 -0.01103 Cosine: 0.604 > 0.500 Length: 1.807 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00351350 RMS(Int)= 0.00001762 Iteration 2 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000906 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96433 0.00008 0.00070 -0.00003 0.00067 2.96501 R2 2.73927 0.00012 0.00007 0.00013 0.00020 2.73947 R3 2.88318 -0.00005 0.00005 -0.00029 -0.00024 2.88294 R4 2.06730 -0.00002 -0.00005 -0.00000 -0.00005 2.06724 R5 2.93074 0.00010 0.00012 0.00000 0.00013 2.93087 R6 2.64522 0.00011 0.00016 -0.00002 0.00014 2.64536 R7 2.06642 0.00001 0.00003 -0.00005 -0.00002 2.06639 R8 2.56126 -0.00007 0.00010 -0.00017 -0.00007 2.56119 R9 2.88568 -0.00004 -0.00018 -0.00007 -0.00025 2.88543 R10 2.68786 0.00019 0.00042 0.00014 0.00055 2.68842 R11 2.07970 -0.00001 -0.00006 -0.00001 -0.00006 2.07963 R12 2.88784 0.00003 -0.00000 -0.00004 -0.00005 2.88780 R13 2.67355 -0.00013 -0.00075 0.00002 -0.00074 2.67281 R14 2.07768 0.00003 0.00029 -0.00001 0.00028 2.07796 R15 1.84414 0.00005 0.00006 -0.00004 0.00002 1.84416 R16 2.27764 0.00008 0.00008 0.00001 0.00009 2.27773 R17 2.70419 -0.00001 0.00006 -0.00008 -0.00002 2.70417 R18 2.07905 0.00001 0.00006 -0.00003 0.00003 2.07909 R19 2.07243 -0.00001 -0.00007 0.00003 -0.00005 2.07238 R20 1.84126 0.00000 -0.00004 0.00003 -0.00001 1.84126 R21 1.83766 -0.00001 0.00009 0.00002 0.00010 1.83776 R22 1.82970 0.00001 0.00003 -0.00002 0.00001 1.82971 A1 1.85006 -0.00001 0.00032 0.00008 0.00038 1.85044 A2 1.97163 0.00004 -0.00008 0.00020 0.00012 1.97175 A3 1.95456 -0.00002 -0.00051 0.00006 -0.00045 1.95411 A4 1.91124 -0.00001 -0.00022 -0.00011 -0.00033 1.91091 A5 1.86047 0.00001 -0.00007 -0.00005 -0.00010 1.86037 A6 1.91133 -0.00001 0.00054 -0.00019 0.00036 1.91168 A7 1.80754 -0.00003 -0.00012 -0.00002 -0.00015 1.80740 A8 1.99723 0.00002 0.00013 -0.00001 0.00012 1.99735 A9 1.89388 -0.00002 -0.00032 0.00004 -0.00027 1.89361 A10 1.99345 0.00002 0.00006 0.00028 0.00035 1.99380 A11 1.91118 0.00002 0.00034 -0.00018 0.00016 1.91135 A12 1.85860 -0.00001 -0.00010 -0.00013 -0.00023 1.85836 A13 1.93572 0.00001 0.00002 -0.00007 -0.00010 1.93562 A14 1.97127 -0.00000 -0.00008 0.00015 0.00006 1.97133 A15 1.88067 0.00000 -0.00022 -0.00007 -0.00029 1.88038 A16 1.87409 0.00000 0.00035 -0.00005 0.00031 1.87440 A17 1.91065 0.00000 0.00017 -0.00029 -0.00012 1.91052 A18 1.90246 0.00001 0.00008 0.00016 0.00024 1.90270 A19 1.92438 -0.00002 -0.00032 0.00011 -0.00021 1.92417 A20 1.82519 0.00001 0.00027 -0.00000 0.00025 1.82544 A21 1.93843 0.00005 0.00026 -0.00007 0.00021 1.93864 A22 1.94422 -0.00003 -0.00059 -0.00003 -0.00061 1.94361 A23 1.93771 -0.00002 -0.00050 0.00018 -0.00032 1.93739 A24 1.89141 -0.00002 -0.00050 -0.00018 -0.00068 1.89073 A25 1.92439 0.00001 0.00097 0.00009 0.00106 1.92545 A26 1.84140 0.00015 0.00105 -0.00027 0.00078 1.84218 A27 1.93080 0.00003 0.00006 0.00011 0.00013 1.93093 A28 2.15402 0.00000 0.00029 -0.00004 0.00027 2.15429 A29 2.19837 -0.00003 -0.00036 -0.00007 -0.00041 2.19796 A30 1.84117 0.00003 0.00035 -0.00014 0.00021 1.84138 A31 1.92795 -0.00001 -0.00011 0.00005 -0.00006 1.92790 A32 1.90980 -0.00001 -0.00021 0.00010 -0.00010 1.90970 A33 1.94222 -0.00001 -0.00002 -0.00006 -0.00007 1.94215 A34 1.94103 -0.00001 -0.00006 0.00006 0.00000 1.94103 A35 1.90115 0.00000 0.00004 -0.00002 0.00002 1.90117 A36 1.83489 -0.00002 -0.00022 0.00011 -0.00012 1.83478 A37 1.86502 0.00000 -0.00044 -0.00012 -0.00056 1.86446 A38 1.89355 -0.00002 -0.00013 -0.00007 -0.00020 1.89335 D1 0.29416 -0.00001 -0.00224 -0.00028 -0.00253 0.29163 D2 2.47520 0.00000 -0.00216 0.00005 -0.00212 2.47308 D3 -1.73553 -0.00000 -0.00244 -0.00008 -0.00253 -1.73805 D4 -1.79884 -0.00001 -0.00212 -0.00031 -0.00244 -1.80128 D5 0.38220 0.00000 -0.00204 0.00002 -0.00203 0.38017 D6 2.45466 -0.00001 -0.00232 -0.00012 -0.00244 2.45222 D7 2.31638 -0.00002 -0.00240 -0.00026 -0.00266 2.31372 D8 -1.78577 -0.00001 -0.00232 0.00007 -0.00225 -1.78801 D9 0.28669 -0.00002 -0.00260 -0.00006 -0.00266 0.28404 D10 -0.38440 -0.00000 0.00100 0.00025 0.00125 -0.38315 D11 1.74760 0.00004 0.00097 0.00047 0.00144 1.74903 D12 -2.46948 0.00003 0.00146 0.00016 0.00163 -2.46785 D13 3.04648 -0.00000 0.00095 -0.00035 0.00060 3.04708 D14 0.93392 -0.00001 0.00095 -0.00003 0.00091 0.93484 D15 -1.13886 0.00001 0.00124 -0.00010 0.00114 -1.13772 D16 0.98897 -0.00001 0.00077 -0.00050 0.00027 0.98924 D17 -1.12359 -0.00001 0.00076 -0.00018 0.00058 -1.12300 D18 3.08681 0.00001 0.00105 -0.00024 0.00082 3.08763 D19 -1.04525 -0.00000 0.00065 -0.00027 0.00038 -1.04487 D20 3.12538 -0.00001 0.00065 0.00004 0.00069 3.12607 D21 1.05260 0.00001 0.00094 -0.00002 0.00092 1.05352 D22 -0.12078 -0.00001 0.00259 0.00021 0.00280 -0.11798 D23 1.97056 0.00000 0.00228 0.00039 0.00267 1.97323 D24 -2.16015 0.00002 0.00331 0.00044 0.00376 -2.15639 D25 -2.30426 -0.00002 0.00247 0.00007 0.00254 -2.30172 D26 -0.21292 -0.00001 0.00216 0.00025 0.00242 -0.21051 D27 1.93955 0.00001 0.00320 0.00030 0.00350 1.94305 D28 1.89665 -0.00004 0.00232 0.00017 0.00249 1.89914 D29 -2.29519 -0.00003 0.00201 0.00035 0.00236 -2.29283 D30 -0.14272 -0.00001 0.00304 0.00040 0.00345 -0.13927 D31 -1.34607 -0.00004 -0.00037 0.00028 -0.00008 -1.34615 D32 0.73315 -0.00006 -0.00036 0.00046 0.00009 0.73324 D33 2.84484 -0.00003 0.00002 0.00032 0.00035 2.84519 D34 0.31311 -0.00000 0.00072 -0.00010 0.00063 0.31374 D35 -2.82847 -0.00001 0.00044 -0.00019 0.00026 -2.82821 D36 -3.03342 0.00000 -0.00018 0.00003 -0.00015 -3.03357 D37 1.14910 -0.00000 -0.00031 0.00016 -0.00016 1.14894 D38 -0.94380 0.00000 -0.00017 0.00008 -0.00008 -0.94388 D39 -0.93797 0.00001 -0.00040 -0.00016 -0.00056 -0.93853 D40 -3.03864 0.00000 -0.00054 -0.00004 -0.00057 -3.03921 D41 1.15165 0.00001 -0.00039 -0.00011 -0.00050 1.15116 D42 1.16824 -0.00000 -0.00065 -0.00010 -0.00074 1.16750 D43 -0.93242 -0.00001 -0.00078 0.00002 -0.00075 -0.93318 D44 -3.02532 -0.00000 -0.00063 -0.00005 -0.00067 -3.02600 D45 2.83029 0.00003 0.00134 0.00066 0.00200 2.83229 D46 0.68024 0.00003 0.00148 0.00070 0.00218 0.68243 D47 -1.41258 0.00003 0.00147 0.00062 0.00209 -1.41049 D48 -0.10491 0.00000 -0.00216 -0.00010 -0.00226 -0.10717 D49 3.03666 0.00001 -0.00187 -0.00001 -0.00187 3.03479 D50 -2.19673 -0.00005 -0.00239 -0.00011 -0.00249 -2.19922 D51 0.94484 -0.00004 -0.00209 -0.00002 -0.00211 0.94273 D52 1.97056 -0.00004 -0.00294 -0.00022 -0.00316 1.96740 D53 -1.17105 -0.00003 -0.00265 -0.00013 -0.00278 -1.17383 D54 -2.50624 -0.00004 -0.01180 -0.00163 -0.01341 -2.51965 D55 -0.48326 -0.00001 -0.01160 -0.00156 -0.01317 -0.49643 D56 1.61314 -0.00004 -0.01192 -0.00161 -0.01353 1.59961 D57 2.80917 -0.00002 -0.00230 -0.00061 -0.00291 2.80626 D58 -1.38274 -0.00001 -0.00222 -0.00067 -0.00289 -1.38564 D59 0.74029 -0.00002 -0.00223 -0.00069 -0.00292 0.73738 Item Value Threshold Converged? Maximum Force 0.000193 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.027391 0.010000 NO RMS Displacement 0.003513 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569015 0.000000 3 O 1.449664 2.412248 0.000000 4 C 1.525584 2.580247 2.429915 0.000000 5 C 2.451132 1.550948 2.373163 3.406527 0.000000 6 O 2.497778 1.399865 3.584203 2.792843 2.479427 7 C 2.310933 2.436136 1.355321 3.206438 1.528157 8 C 2.544678 3.947023 2.918422 1.526905 4.609059 9 O 2.381976 2.865257 2.840166 1.422649 3.167285 10 O 3.396649 2.446145 3.411048 3.846094 1.414391 11 O 3.445572 3.607643 2.256045 4.150698 2.439248 12 O 3.741384 4.925996 4.164034 2.355254 5.546474 13 H 1.093938 2.223144 2.050334 2.154068 3.294780 14 H 2.178554 1.093489 2.976900 3.406315 2.175793 15 H 2.131275 2.828821 3.362113 1.100495 3.984075 16 H 3.237406 2.203846 3.041579 4.398071 1.099609 17 H 2.768567 1.909026 3.651550 2.706499 2.487881 18 H 2.851658 4.323376 3.363319 2.171714 5.194621 19 H 2.742332 4.187067 2.527242 2.155802 4.517025 20 H 3.191651 3.818499 3.579209 1.922670 4.114680 21 H 3.852701 3.198356 3.529316 4.214708 1.934574 22 H 4.449155 5.731278 4.642992 3.188323 6.236321 6 7 8 9 10 6 O 0.000000 7 C 3.555233 0.000000 8 C 4.313293 3.959483 0.000000 9 O 2.834204 3.045591 2.408960 0.000000 10 O 2.648648 2.425947 5.113592 3.089808 0.000000 11 O 4.642883 1.205322 4.667160 3.766266 2.950039 12 O 4.958600 4.995078 1.430987 2.682425 5.739667 13 H 3.122607 3.133615 2.787114 3.331236 4.384128 14 H 2.005900 3.086691 4.664505 3.916336 3.237568 15 H 2.607219 4.106837 2.153505 2.078133 4.346924 16 H 3.163904 2.145081 5.561496 4.264112 2.071191 17 H 0.975885 3.453321 4.205074 2.268042 2.194448 18 H 4.742841 4.587317 1.100204 3.362059 5.882513 19 H 4.805509 3.536788 1.096658 2.708197 5.078603 20 H 3.664509 3.860800 2.373355 0.974351 3.915196 21 H 3.535764 2.366497 5.288057 3.294645 0.972500 22 H 5.870171 5.497875 1.965604 3.453728 6.448843 11 12 13 14 15 11 O 0.000000 12 O 5.588421 0.000000 13 H 4.233243 4.095956 0.000000 14 H 4.233163 5.751163 2.343211 0.000000 15 H 5.133698 2.646051 2.454537 3.501101 0.000000 16 H 2.813819 6.584934 3.864233 2.321114 4.919733 17 H 4.402976 4.652711 3.614884 2.785026 2.674271 18 H 5.372416 2.097805 2.652533 4.826169 2.453862 19 H 4.022007 2.094285 3.067505 4.915458 3.058257 20 H 4.427737 2.111070 4.029446 4.850533 2.423836 21 H 2.478197 5.857966 4.881076 4.017900 4.878979 22 H 5.942551 0.968239 4.747882 6.546032 3.578272 16 17 18 19 20 16 H 0.000000 17 H 3.349608 0.000000 18 H 6.046068 4.835063 0.000000 19 H 5.416853 4.643719 1.787710 0.000000 20 H 5.213491 3.042147 3.396232 2.727197 0.000000 21 H 2.510417 2.985071 6.146176 5.077578 4.003107 22 H 7.257271 5.545715 2.472868 2.248458 2.821439 21 22 21 H 0.000000 22 H 6.458872 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204540 -0.185467 -1.133005 2 6 0 1.059195 -1.070141 -0.846415 3 8 0 0.218737 1.188664 -0.948265 4 6 0 -1.369251 -0.489603 -0.195798 5 6 0 2.014200 -0.107024 -0.094212 6 8 0 0.789200 -2.261603 -0.162936 7 6 0 1.321800 1.253509 -0.163446 8 6 0 -2.550627 0.458655 -0.387104 9 8 0 -0.889556 -0.385943 1.139521 10 8 0 2.195628 -0.515840 1.247598 11 8 0 1.683736 2.260435 0.391446 12 8 0 -3.476456 0.131095 0.653697 13 1 0 -0.538114 -0.272674 -2.171188 14 1 0 1.506859 -1.355582 -1.802364 15 1 0 -1.698429 -1.518990 -0.403387 16 1 0 2.985376 -0.027140 -0.603699 17 1 0 0.655739 -2.004183 0.768877 18 1 0 -3.000649 0.316757 -1.380983 19 1 0 -2.204137 1.495331 -0.298192 20 1 0 -1.688339 -0.298154 1.690518 21 1 0 2.269706 0.293926 1.781029 22 1 0 -4.082997 0.876672 0.770782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4144942 0.7310759 0.6162508 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.4497199112 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -685.956965531 A.U. after 9 cycles Convg = 0.8977D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000099349 RMS 0.000019116 Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.03D+00 RLast= 2.76D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00092 0.00334 0.00417 0.00554 0.00646 Eigenvalues --- 0.01095 0.01338 0.01573 0.02789 0.03908 Eigenvalues --- 0.04274 0.04516 0.05288 0.05384 0.05589 Eigenvalues --- 0.05820 0.05882 0.06261 0.06453 0.06829 Eigenvalues --- 0.07736 0.07949 0.08192 0.10985 0.12142 Eigenvalues --- 0.13458 0.13543 0.15818 0.16132 0.16192 Eigenvalues --- 0.17281 0.18799 0.19819 0.20133 0.21419 Eigenvalues --- 0.22688 0.23291 0.25136 0.27233 0.28776 Eigenvalues --- 0.29706 0.32826 0.33300 0.34303 0.34313 Eigenvalues --- 0.34516 0.34638 0.34747 0.35100 0.39687 Eigenvalues --- 0.41811 0.42008 0.43383 0.46522 0.51189 Eigenvalues --- 0.51248 0.51485 0.51991 0.74011 0.97976 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.441 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24041 0.04386 -0.47901 0.15546 0.32270 DIIS coeff's: -0.11855 -0.22954 0.02116 0.02253 0.02192 DIIS coeff's: 0.00313 -0.00408 Cosine: 0.832 > 0.500 Length: 1.254 GDIIS step was calculated using 12 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00189402 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96501 -0.00004 0.00022 -0.00004 0.00017 2.96518 R2 2.73947 0.00010 -0.00001 0.00017 0.00016 2.73963 R3 2.88294 -0.00002 -0.00020 0.00008 -0.00012 2.88282 R4 2.06724 0.00000 0.00001 0.00001 0.00002 2.06726 R5 2.93087 0.00002 0.00007 -0.00003 0.00004 2.93091 R6 2.64536 0.00002 -0.00002 0.00004 0.00003 2.64539 R7 2.06639 0.00000 -0.00003 -0.00000 -0.00003 2.06636 R8 2.56119 -0.00009 -0.00015 -0.00008 -0.00023 2.56096 R9 2.88543 0.00001 -0.00013 0.00009 -0.00004 2.88539 R10 2.68842 0.00003 0.00019 0.00003 0.00022 2.68864 R11 2.07963 -0.00000 0.00000 -0.00001 -0.00001 2.07963 R12 2.88780 0.00001 -0.00005 0.00001 -0.00004 2.88776 R13 2.67281 -0.00002 -0.00020 0.00002 -0.00018 2.67263 R14 2.07796 0.00000 0.00008 -0.00001 0.00008 2.07804 R15 1.84416 -0.00000 -0.00005 0.00003 -0.00002 1.84413 R16 2.27773 0.00002 0.00004 0.00002 0.00006 2.27778 R17 2.70417 0.00001 -0.00000 0.00003 0.00003 2.70420 R18 2.07909 0.00001 0.00002 0.00001 0.00003 2.07911 R19 2.07238 -0.00001 0.00000 -0.00004 -0.00003 2.07235 R20 1.84126 -0.00001 -0.00004 0.00001 -0.00003 1.84123 R21 1.83776 -0.00000 0.00006 -0.00001 0.00005 1.83781 R22 1.82971 -0.00000 -0.00001 -0.00000 -0.00001 1.82970 A1 1.85044 -0.00002 0.00020 -0.00003 0.00017 1.85061 A2 1.97175 -0.00004 -0.00017 -0.00003 -0.00019 1.97155 A3 1.95411 0.00003 -0.00014 0.00010 -0.00004 1.95407 A4 1.91091 0.00004 0.00001 0.00007 0.00009 1.91100 A5 1.86037 -0.00001 -0.00002 -0.00004 -0.00006 1.86031 A6 1.91168 -0.00000 0.00012 -0.00007 0.00005 1.91173 A7 1.80740 0.00000 0.00001 0.00002 0.00003 1.80743 A8 1.99735 -0.00003 -0.00019 -0.00001 -0.00019 1.99716 A9 1.89361 0.00001 0.00002 0.00004 0.00006 1.89367 A10 1.99380 0.00001 0.00022 -0.00007 0.00015 1.99395 A11 1.91135 -0.00001 0.00010 -0.00003 0.00007 1.91142 A12 1.85836 0.00001 -0.00015 0.00004 -0.00011 1.85825 A13 1.93562 0.00001 0.00016 0.00007 0.00022 1.93584 A14 1.97133 0.00003 0.00024 0.00011 0.00035 1.97169 A15 1.88038 -0.00003 -0.00025 0.00012 -0.00014 1.88025 A16 1.87440 -0.00001 0.00007 -0.00010 -0.00003 1.87437 A17 1.91052 0.00002 -0.00004 0.00009 0.00005 1.91057 A18 1.90270 -0.00001 0.00007 -0.00017 -0.00011 1.90259 A19 1.92417 -0.00001 -0.00009 -0.00006 -0.00014 1.92403 A20 1.82544 0.00000 0.00007 0.00005 0.00012 1.82556 A21 1.93864 0.00001 -0.00004 0.00005 0.00001 1.93864 A22 1.94361 -0.00001 -0.00008 -0.00004 -0.00012 1.94348 A23 1.93739 -0.00000 -0.00031 0.00002 -0.00028 1.93710 A24 1.89073 -0.00000 -0.00008 -0.00005 -0.00012 1.89061 A25 1.92545 0.00000 0.00041 -0.00003 0.00038 1.92583 A26 1.84218 0.00004 0.00007 0.00031 0.00038 1.84256 A27 1.93093 0.00001 0.00014 -0.00002 0.00012 1.93105 A28 2.15429 0.00000 0.00000 0.00005 0.00006 2.15435 A29 2.19796 -0.00001 -0.00014 -0.00003 -0.00017 2.19779 A30 1.84138 0.00002 0.00002 0.00005 0.00007 1.84145 A31 1.92790 0.00000 0.00000 0.00006 0.00006 1.92796 A32 1.90970 -0.00001 -0.00000 -0.00006 -0.00006 1.90964 A33 1.94215 -0.00001 -0.00005 -0.00001 -0.00006 1.94209 A34 1.94103 -0.00000 0.00004 0.00003 0.00007 1.94109 A35 1.90117 -0.00000 -0.00000 -0.00006 -0.00007 1.90110 A36 1.83478 -0.00003 -0.00003 -0.00007 -0.00011 1.83467 A37 1.86446 -0.00002 -0.00029 -0.00009 -0.00038 1.86409 A38 1.89335 0.00001 0.00002 0.00001 0.00002 1.89337 D1 0.29163 -0.00001 -0.00150 -0.00013 -0.00163 0.29000 D2 2.47308 -0.00000 -0.00133 -0.00021 -0.00153 2.47155 D3 -1.73805 -0.00000 -0.00163 -0.00013 -0.00175 -1.73981 D4 -1.80128 -0.00002 -0.00154 -0.00019 -0.00173 -1.80301 D5 0.38017 -0.00002 -0.00138 -0.00026 -0.00164 0.37853 D6 2.45222 -0.00002 -0.00167 -0.00018 -0.00186 2.45037 D7 2.31372 -0.00001 -0.00146 -0.00015 -0.00162 2.31210 D8 -1.78801 -0.00001 -0.00130 -0.00022 -0.00152 -1.78954 D9 0.28404 -0.00001 -0.00159 -0.00015 -0.00174 0.28230 D10 -0.38315 0.00001 0.00141 0.00023 0.00164 -0.38152 D11 1.74903 -0.00003 0.00133 0.00022 0.00155 1.75058 D12 -2.46785 -0.00001 0.00147 0.00015 0.00162 -2.46622 D13 3.04708 -0.00001 -0.00077 0.00009 -0.00069 3.04639 D14 0.93484 -0.00004 -0.00070 -0.00018 -0.00088 0.93396 D15 -1.13772 -0.00001 -0.00050 -0.00012 -0.00062 -1.13834 D16 0.98924 0.00001 -0.00093 0.00010 -0.00083 0.98841 D17 -1.12300 -0.00002 -0.00085 -0.00017 -0.00102 -1.12403 D18 3.08763 0.00001 -0.00066 -0.00011 -0.00077 3.08686 D19 -1.04487 -0.00000 -0.00099 0.00015 -0.00084 -1.04571 D20 3.12607 -0.00003 -0.00091 -0.00012 -0.00103 3.12504 D21 1.05352 -0.00000 -0.00071 -0.00006 -0.00078 1.05274 D22 -0.11798 -0.00001 0.00107 -0.00002 0.00105 -0.11694 D23 1.97323 -0.00001 0.00072 0.00006 0.00078 1.97401 D24 -2.15639 -0.00001 0.00116 0.00003 0.00119 -2.15520 D25 -2.30172 0.00001 0.00116 0.00001 0.00118 -2.30055 D26 -0.21051 0.00001 0.00082 0.00009 0.00091 -0.20960 D27 1.94305 0.00002 0.00125 0.00006 0.00132 1.94437 D28 1.89914 -0.00001 0.00114 0.00002 0.00116 1.90030 D29 -2.29283 -0.00001 0.00079 0.00010 0.00090 -2.29193 D30 -0.13927 -0.00000 0.00123 0.00007 0.00130 -0.13797 D31 -1.34615 -0.00001 0.00134 0.00065 0.00199 -1.34416 D32 0.73324 -0.00001 0.00138 0.00062 0.00200 0.73524 D33 2.84519 -0.00001 0.00154 0.00057 0.00211 2.84729 D34 0.31374 -0.00002 -0.00071 -0.00025 -0.00096 0.31278 D35 -2.82821 -0.00001 -0.00066 -0.00007 -0.00072 -2.82893 D36 -3.03357 -0.00000 -0.00071 -0.00030 -0.00100 -3.03458 D37 1.14894 -0.00000 -0.00065 -0.00035 -0.00100 1.14794 D38 -0.94388 0.00000 -0.00065 -0.00027 -0.00091 -0.94480 D39 -0.93853 -0.00000 -0.00090 -0.00001 -0.00091 -0.93944 D40 -3.03921 -0.00000 -0.00085 -0.00006 -0.00091 -3.04011 D41 1.15116 0.00000 -0.00084 0.00002 -0.00082 1.15033 D42 1.16750 -0.00001 -0.00099 -0.00013 -0.00112 1.16638 D43 -0.93318 -0.00001 -0.00094 -0.00018 -0.00112 -0.93429 D44 -3.02600 -0.00000 -0.00093 -0.00010 -0.00103 -3.02703 D45 2.83229 0.00003 0.00122 0.00050 0.00173 2.83401 D46 0.68243 -0.00000 0.00112 0.00023 0.00135 0.68377 D47 -1.41049 0.00000 0.00111 0.00042 0.00153 -1.40896 D48 -0.10717 0.00001 -0.00029 0.00016 -0.00013 -0.10730 D49 3.03479 0.00000 -0.00034 -0.00003 -0.00038 3.03441 D50 -2.19922 0.00000 -0.00012 0.00006 -0.00006 -2.19929 D51 0.94273 -0.00001 -0.00017 -0.00013 -0.00030 0.94243 D52 1.96740 0.00001 -0.00039 0.00011 -0.00028 1.96712 D53 -1.17383 -0.00001 -0.00044 -0.00008 -0.00052 -1.17435 D54 -2.51965 -0.00000 -0.00476 -0.00042 -0.00518 -2.52483 D55 -0.49643 -0.00000 -0.00489 -0.00031 -0.00521 -0.50164 D56 1.59961 -0.00001 -0.00492 -0.00038 -0.00530 1.59431 D57 2.80626 -0.00001 -0.00031 -0.00046 -0.00078 2.80548 D58 -1.38564 0.00000 -0.00033 -0.00037 -0.00070 -1.38633 D59 0.73738 -0.00001 -0.00034 -0.00044 -0.00078 0.73659 Item Value Threshold Converged? Maximum Force 0.000099 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.010248 0.010000 NO RMS Displacement 0.001894 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569107 0.000000 3 O 1.449748 2.412541 0.000000 4 C 1.525520 2.580105 2.430003 0.000000 5 C 2.451254 1.550971 2.373147 3.407497 0.000000 6 O 2.497714 1.399880 3.583900 2.792019 2.479579 7 C 2.311077 2.436250 1.355200 3.207465 1.528137 8 C 2.544903 3.947094 2.918428 1.526882 4.609710 9 O 2.381899 2.864441 2.840766 1.422767 3.168618 10 O 3.397117 2.446092 3.410766 3.847921 1.414295 11 O 3.445832 3.607719 2.255996 4.152094 2.439150 12 O 3.741599 4.925911 4.164678 2.355311 5.547929 13 H 1.093949 2.223206 2.050372 2.154056 3.294328 14 H 2.178668 1.093473 2.978046 3.405714 2.175854 15 H 2.131195 2.828900 3.362161 1.100492 3.985327 16 H 3.237015 2.203808 3.041394 4.398574 1.099650 17 H 2.767801 1.909291 3.650438 2.704794 2.489125 18 H 2.851553 4.323548 3.362385 2.171748 5.194713 19 H 2.742992 4.187304 2.527671 2.155725 4.517425 20 H 3.191750 3.817554 3.580413 1.922688 4.116166 21 H 3.855538 3.199424 3.530852 4.220577 1.934251 22 H 4.449406 5.731126 4.643477 3.188260 6.237353 6 7 8 9 10 6 O 0.000000 7 C 3.554955 0.000000 8 C 4.312614 3.960172 0.000000 9 O 2.831389 3.047564 2.409077 0.000000 10 O 2.648720 2.425616 5.114816 3.091849 0.000000 11 O 4.642466 1.205352 4.668215 3.768974 2.949414 12 O 4.957259 4.996938 1.431001 2.683110 5.742073 13 H 3.123144 3.133244 2.787845 3.331236 4.384248 14 H 2.005821 3.087370 4.664537 3.915314 3.237252 15 H 2.607306 4.107895 2.153404 2.078132 4.349556 16 H 3.164500 2.145002 5.561735 4.265394 2.071407 17 H 0.975873 3.453087 4.202966 2.264123 2.196340 18 H 4.743159 4.586951 1.100220 3.362259 5.883494 19 H 4.804537 3.537347 1.096641 2.707857 5.078795 20 H 3.661064 3.863407 2.373896 0.974335 3.917322 21 H 3.537304 2.367106 5.293472 3.302101 0.972525 22 H 5.868654 5.499306 1.965630 3.453893 6.450458 11 12 13 14 15 11 O 0.000000 12 O 5.591152 0.000000 13 H 4.232980 4.096278 0.000000 14 H 4.233856 5.750637 2.343104 0.000000 15 H 5.135130 2.645468 2.454203 3.500031 0.000000 16 H 2.813778 6.586056 3.862880 2.321011 4.920350 17 H 4.402650 4.650209 3.614608 2.785355 2.673926 18 H 5.372162 2.097784 2.652919 4.826180 2.454196 19 H 4.022762 2.094331 3.069126 4.916338 3.058178 20 H 4.431521 2.112152 4.029661 4.849278 2.423138 21 H 2.477768 5.865644 4.883124 4.017883 4.885418 22 H 5.944777 0.968234 4.748592 6.545779 3.577818 16 17 18 19 20 16 H 0.000000 17 H 3.351657 0.000000 18 H 6.045439 4.833966 0.000000 19 H 5.417150 4.640955 1.787665 0.000000 20 H 5.215004 3.037498 3.396840 2.727522 0.000000 21 H 2.508369 2.988758 6.150711 5.081560 4.011348 22 H 7.258089 5.542709 2.473117 2.248324 2.822077 21 22 21 H 0.000000 22 H 6.465644 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204849 -0.183862 -1.132959 2 6 0 1.058069 -1.070045 -0.846929 3 8 0 0.219315 1.189818 -0.946260 4 6 0 -1.370093 -0.488527 -0.196692 5 6 0 2.014573 -0.108054 -0.095142 6 8 0 0.786729 -2.261203 -0.163422 7 6 0 1.323157 1.253046 -0.162612 8 6 0 -2.550599 0.461172 -0.386020 9 8 0 -0.890343 -0.388261 1.138992 10 8 0 2.196937 -0.517648 1.246204 11 8 0 1.686471 2.259126 0.392977 12 8 0 -3.477437 0.131376 0.653197 13 1 0 -0.537992 -0.269455 -2.171426 14 1 0 1.504937 -1.356133 -1.803039 15 1 0 -1.700317 -1.517149 -0.406384 16 1 0 2.985178 -0.028461 -0.605848 17 1 0 0.652006 -2.003787 0.768198 18 1 0 -3.000128 0.322544 -1.380600 19 1 0 -2.203303 1.497286 -0.293954 20 1 0 -1.689182 -0.302253 1.690161 21 1 0 2.276910 0.291993 1.779017 22 1 0 -4.083026 0.877371 0.772492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4150687 0.7307873 0.6159688 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.4089832655 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) SCF Done: E(RB+HF-LYP) = -685.956966436 A.U. after 8 cycles Convg = 0.6580D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000058518 RMS 0.000008600 Step number 22 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.36D+00 RLast= 1.29D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00094 0.00341 0.00418 0.00567 0.00637 Eigenvalues --- 0.01130 0.01151 0.01540 0.02835 0.03924 Eigenvalues --- 0.04263 0.04528 0.05271 0.05389 0.05596 Eigenvalues --- 0.05801 0.05882 0.06264 0.06421 0.06803 Eigenvalues --- 0.07759 0.07982 0.08211 0.10981 0.12190 Eigenvalues --- 0.13511 0.13602 0.15787 0.16018 0.16189 Eigenvalues --- 0.17403 0.19212 0.19811 0.20448 0.21456 Eigenvalues --- 0.22833 0.23122 0.25109 0.26720 0.28755 Eigenvalues --- 0.29833 0.32440 0.33366 0.34291 0.34309 Eigenvalues --- 0.34534 0.34643 0.34749 0.34938 0.37960 Eigenvalues --- 0.41830 0.42013 0.43415 0.45787 0.51159 Eigenvalues --- 0.51256 0.51488 0.51892 0.70303 0.97932 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.94099 0.15199 -0.07680 -0.12960 0.22005 DIIS coeff's: 0.00619 -0.07257 -0.07438 0.03237 0.01192 DIIS coeff's: -0.00485 -0.00562 0.00030 Cosine: 0.881 > 0.500 Length: 1.158 GDIIS step was calculated using 13 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00024336 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96518 -0.00001 0.00001 -0.00004 -0.00003 2.96516 R2 2.73963 0.00006 0.00004 0.00011 0.00015 2.73978 R3 2.88282 -0.00000 -0.00006 0.00001 -0.00006 2.88276 R4 2.06726 -0.00000 0.00000 -0.00001 -0.00001 2.06726 R5 2.93091 0.00001 0.00004 -0.00001 0.00002 2.93093 R6 2.64539 -0.00001 0.00001 -0.00004 -0.00003 2.64536 R7 2.06636 0.00000 -0.00000 0.00000 -0.00000 2.06636 R8 2.56096 -0.00005 -0.00003 -0.00005 -0.00008 2.56088 R9 2.88539 -0.00001 -0.00003 -0.00001 -0.00004 2.88535 R10 2.68864 -0.00001 0.00005 -0.00002 0.00003 2.68867 R11 2.07963 0.00000 -0.00000 0.00001 0.00000 2.07963 R12 2.88776 0.00001 0.00002 0.00002 0.00003 2.88779 R13 2.67263 0.00001 -0.00000 0.00000 0.00000 2.67263 R14 2.07804 -0.00000 -0.00000 0.00000 -0.00000 2.07804 R15 1.84413 -0.00001 0.00000 -0.00001 -0.00001 1.84412 R16 2.27778 0.00001 0.00001 0.00001 0.00001 2.27780 R17 2.70420 -0.00001 -0.00001 -0.00001 -0.00002 2.70418 R18 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 R19 2.07235 0.00000 0.00001 -0.00000 0.00001 2.07236 R20 1.84123 0.00000 -0.00000 0.00001 0.00000 1.84123 R21 1.83781 -0.00000 -0.00000 -0.00000 -0.00001 1.83780 R22 1.82970 0.00000 0.00000 -0.00000 -0.00000 1.82970 A1 1.85061 -0.00001 -0.00000 -0.00002 -0.00002 1.85059 A2 1.97155 0.00001 0.00003 0.00004 0.00007 1.97162 A3 1.95407 0.00000 -0.00002 0.00007 0.00005 1.95413 A4 1.91100 -0.00000 0.00000 -0.00003 -0.00003 1.91097 A5 1.86031 -0.00000 -0.00001 -0.00006 -0.00007 1.86024 A6 1.91173 -0.00001 0.00000 -0.00001 -0.00001 1.91172 A7 1.80743 -0.00000 0.00000 0.00001 0.00001 1.80744 A8 1.99716 -0.00000 -0.00002 0.00002 -0.00000 1.99715 A9 1.89367 0.00000 -0.00005 0.00004 -0.00001 1.89366 A10 1.99395 0.00001 0.00006 0.00000 0.00006 1.99401 A11 1.91142 -0.00000 0.00000 -0.00001 -0.00000 1.91142 A12 1.85825 -0.00000 -0.00000 -0.00006 -0.00006 1.85819 A13 1.93584 -0.00000 0.00003 -0.00001 0.00002 1.93586 A14 1.97169 -0.00001 0.00004 -0.00002 0.00002 1.97170 A15 1.88025 0.00001 -0.00002 0.00007 0.00005 1.88030 A16 1.87437 -0.00000 0.00001 -0.00002 -0.00001 1.87435 A17 1.91057 -0.00001 -0.00004 -0.00003 -0.00007 1.91050 A18 1.90259 0.00001 0.00003 -0.00002 0.00002 1.90261 A19 1.92403 -0.00000 -0.00002 0.00002 0.00000 1.92403 A20 1.82556 0.00000 -0.00001 0.00000 -0.00000 1.82556 A21 1.93864 0.00001 -0.00002 0.00007 0.00005 1.93870 A22 1.94348 -0.00000 0.00005 -0.00006 -0.00001 1.94347 A23 1.93710 -0.00000 0.00001 -0.00002 -0.00001 1.93709 A24 1.89061 -0.00000 -0.00001 0.00002 0.00001 1.89061 A25 1.92583 -0.00000 -0.00001 -0.00001 -0.00003 1.92580 A26 1.84256 -0.00002 -0.00004 -0.00003 -0.00007 1.84249 A27 1.93105 0.00001 0.00003 0.00001 0.00004 1.93109 A28 2.15435 -0.00000 -0.00002 -0.00000 -0.00002 2.15433 A29 2.19779 -0.00000 -0.00001 -0.00001 -0.00002 2.19777 A30 1.84145 -0.00001 -0.00001 -0.00004 -0.00004 1.84141 A31 1.92796 0.00000 -0.00000 0.00001 0.00000 1.92796 A32 1.90964 0.00000 0.00001 -0.00000 0.00001 1.90965 A33 1.94209 0.00001 -0.00000 0.00003 0.00002 1.94211 A34 1.94109 0.00000 0.00001 0.00000 0.00001 1.94111 A35 1.90110 -0.00000 -0.00000 0.00000 -0.00000 1.90110 A36 1.83467 -0.00000 -0.00000 -0.00003 -0.00003 1.83464 A37 1.86409 0.00000 0.00007 -0.00005 0.00001 1.86410 A38 1.89337 -0.00000 0.00001 -0.00003 -0.00002 1.89335 D1 0.29000 -0.00000 -0.00001 0.00005 0.00004 0.29004 D2 2.47155 0.00000 0.00005 0.00007 0.00012 2.47167 D3 -1.73981 -0.00000 0.00000 0.00003 0.00004 -1.73977 D4 -1.80301 -0.00000 -0.00003 0.00007 0.00004 -1.80297 D5 0.37853 0.00000 0.00003 0.00010 0.00013 0.37866 D6 2.45037 -0.00000 -0.00002 0.00006 0.00004 2.45041 D7 2.31210 -0.00000 -0.00004 0.00000 -0.00004 2.31207 D8 -1.78954 0.00000 0.00002 0.00003 0.00005 -1.78949 D9 0.28230 -0.00000 -0.00003 -0.00001 -0.00004 0.28226 D10 -0.38152 0.00000 0.00013 0.00000 0.00013 -0.38138 D11 1.75058 0.00001 0.00017 0.00002 0.00019 1.75077 D12 -2.46622 -0.00000 0.00016 -0.00005 0.00012 -2.46611 D13 3.04639 -0.00001 -0.00004 -0.00023 -0.00027 3.04612 D14 0.93396 -0.00000 0.00000 -0.00023 -0.00023 0.93373 D15 -1.13834 -0.00001 0.00003 -0.00028 -0.00025 -1.13859 D16 0.98841 -0.00000 -0.00006 -0.00021 -0.00027 0.98813 D17 -1.12403 0.00000 -0.00002 -0.00021 -0.00022 -1.12425 D18 3.08686 -0.00000 0.00001 -0.00026 -0.00025 3.08661 D19 -1.04571 0.00000 -0.00004 -0.00012 -0.00016 -1.04587 D20 3.12504 0.00001 -0.00000 -0.00011 -0.00012 3.12492 D21 1.05274 0.00000 0.00002 -0.00016 -0.00014 1.05260 D22 -0.11694 -0.00000 -0.00010 -0.00008 -0.00018 -0.11712 D23 1.97401 -0.00000 -0.00011 -0.00007 -0.00017 1.97384 D24 -2.15520 -0.00000 -0.00011 -0.00007 -0.00018 -2.15539 D25 -2.30055 -0.00000 -0.00011 -0.00012 -0.00023 -2.30077 D26 -0.20960 -0.00000 -0.00012 -0.00010 -0.00022 -0.20982 D27 1.94437 -0.00000 -0.00012 -0.00011 -0.00023 1.94414 D28 1.90030 -0.00000 -0.00015 -0.00004 -0.00019 1.90011 D29 -2.29193 0.00000 -0.00016 -0.00002 -0.00018 -2.29211 D30 -0.13797 -0.00000 -0.00016 -0.00003 -0.00019 -0.13815 D31 -1.34416 0.00000 -0.00000 0.00019 0.00018 -1.34397 D32 0.73524 0.00000 0.00003 0.00022 0.00025 0.73548 D33 2.84729 0.00000 0.00007 0.00017 0.00024 2.84753 D34 0.31278 -0.00000 -0.00020 -0.00006 -0.00026 0.31252 D35 -2.82893 -0.00001 -0.00019 -0.00009 -0.00027 -2.82921 D36 -3.03458 -0.00000 -0.00010 0.00010 -0.00001 -3.03459 D37 1.14794 -0.00000 -0.00009 0.00008 -0.00001 1.14793 D38 -0.94480 -0.00000 -0.00009 0.00008 -0.00001 -0.94481 D39 -0.93944 0.00001 -0.00013 0.00015 0.00001 -0.93943 D40 -3.04011 0.00001 -0.00012 0.00013 0.00001 -3.04010 D41 1.15033 0.00000 -0.00012 0.00013 0.00001 1.15035 D42 1.16638 0.00000 -0.00016 0.00014 -0.00002 1.16636 D43 -0.93429 0.00000 -0.00015 0.00013 -0.00002 -0.93431 D44 -3.02703 -0.00000 -0.00014 0.00012 -0.00002 -3.02705 D45 2.83401 0.00000 0.00025 0.00018 0.00043 2.83444 D46 0.68377 0.00000 0.00023 0.00019 0.00042 0.68419 D47 -1.40896 0.00001 0.00023 0.00021 0.00044 -1.40851 D48 -0.10730 0.00000 0.00019 0.00008 0.00027 -0.10703 D49 3.03441 0.00000 0.00017 0.00011 0.00028 3.03469 D50 -2.19929 -0.00001 0.00021 -0.00000 0.00021 -2.19907 D51 0.94243 -0.00000 0.00020 0.00003 0.00023 0.94266 D52 1.96712 -0.00000 0.00023 0.00002 0.00025 1.96737 D53 -1.17435 0.00000 0.00022 0.00005 0.00027 -1.17408 D54 -2.52483 -0.00000 0.00021 -0.00016 0.00005 -2.52478 D55 -0.50164 0.00000 0.00019 -0.00012 0.00007 -0.50157 D56 1.59431 -0.00000 0.00017 -0.00012 0.00005 1.59436 D57 2.80548 -0.00000 0.00016 -0.00047 -0.00031 2.80518 D58 -1.38633 -0.00001 0.00015 -0.00047 -0.00032 -1.38665 D59 0.73659 -0.00000 0.00015 -0.00045 -0.00030 0.73630 Item Value Threshold Converged? Maximum Force 0.000059 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.001084 0.010000 YES RMS Displacement 0.000243 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5691 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4497 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5255 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,5) 1.551 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3999 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0935 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3552 -DE/DX = 0.0 ! ! R9 R(4,8) 1.5269 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4228 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1005 -DE/DX = 0.0 ! ! R12 R(5,7) 1.5281 -DE/DX = 0.0 ! ! R13 R(5,10) 1.4143 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0996 -DE/DX = 0.0 ! ! R15 R(6,17) 0.9759 -DE/DX = 0.0 ! ! R16 R(7,11) 1.2054 -DE/DX = 0.0 ! ! R17 R(8,12) 1.431 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1002 -DE/DX = 0.0 ! ! R19 R(8,19) 1.0966 -DE/DX = 0.0 ! ! R20 R(9,20) 0.9743 -DE/DX = 0.0 ! ! R21 R(10,21) 0.9725 -DE/DX = 0.0 ! ! R22 R(12,22) 0.9682 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0321 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.9616 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.9602 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4921 -DE/DX = 0.0 ! ! A5 A(3,1,13) 106.5879 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.5343 -DE/DX = 0.0 ! ! A7 A(1,2,5) 103.5581 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.4286 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.4994 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.245 -DE/DX = 0.0 ! ! A11 A(5,2,14) 109.5163 -DE/DX = 0.0 ! ! A12 A(6,2,14) 106.4701 -DE/DX = 0.0 ! ! A13 A(1,3,7) 110.9153 -DE/DX = 0.0 ! ! A14 A(1,4,8) 112.9693 -DE/DX = 0.0 ! ! A15 A(1,4,9) 107.7303 -DE/DX = 0.0 ! ! A16 A(1,4,15) 107.3933 -DE/DX = 0.0 ! ! A17 A(8,4,9) 109.4678 -DE/DX = 0.0 ! ! A18 A(8,4,15) 109.0105 -DE/DX = 0.0 ! ! A19 A(9,4,15) 110.2388 -DE/DX = 0.0 ! ! A20 A(2,5,7) 104.5968 -DE/DX = 0.0 ! ! A21 A(2,5,10) 111.0762 -DE/DX = 0.0 ! ! A22 A(2,5,16) 111.3533 -DE/DX = 0.0 ! ! A23 A(7,5,10) 110.9878 -DE/DX = 0.0 ! ! A24 A(7,5,16) 108.3238 -DE/DX = 0.0 ! ! A25 A(10,5,16) 110.342 -DE/DX = 0.0 ! ! A26 A(2,6,17) 105.5707 -DE/DX = 0.0 ! ! A27 A(3,7,5) 110.641 -DE/DX = 0.0 ! ! A28 A(3,7,11) 123.435 -DE/DX = 0.0 ! ! A29 A(5,7,11) 125.9239 -DE/DX = 0.0 ! ! A30 A(4,8,12) 105.5073 -DE/DX = 0.0 ! ! A31 A(4,8,18) 110.4637 -DE/DX = 0.0 ! ! A32 A(4,8,19) 109.4144 -DE/DX = 0.0 ! ! A33 A(12,8,18) 111.2733 -DE/DX = 0.0 ! ! A34 A(12,8,19) 111.2165 -DE/DX = 0.0 ! ! A35 A(18,8,19) 108.925 -DE/DX = 0.0 ! ! A36 A(4,9,20) 105.119 -DE/DX = 0.0 ! ! A37 A(5,10,21) 106.8044 -DE/DX = 0.0 ! ! A38 A(8,12,22) 108.4821 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 16.6159 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 141.6092 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) -99.6836 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -103.3048 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 21.6884 -DE/DX = 0.0 ! ! D6 D(4,1,2,14) 140.3957 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 132.4739 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -102.5329 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 16.1744 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) -21.8592 -DE/DX = 0.0 ! ! D11 D(4,1,3,7) 100.3011 -DE/DX = 0.0 ! ! D12 D(13,1,3,7) -141.3043 -DE/DX = 0.0 ! ! D13 D(2,1,4,8) 174.5454 -DE/DX = 0.0 ! ! D14 D(2,1,4,9) 53.5119 -DE/DX = 0.0 ! ! D15 D(2,1,4,15) -65.2219 -DE/DX = 0.0 ! ! D16 D(3,1,4,8) 56.6315 -DE/DX = 0.0 ! ! D17 D(3,1,4,9) -64.402 -DE/DX = 0.0 ! ! D18 D(3,1,4,15) 176.8642 -DE/DX = 0.0 ! ! D19 D(13,1,4,8) -59.9149 -DE/DX = 0.0 ! ! D20 D(13,1,4,9) 179.0516 -DE/DX = 0.0 ! ! D21 D(13,1,4,15) 60.3178 -DE/DX = 0.0 ! ! D22 D(1,2,5,7) -6.7 -DE/DX = 0.0 ! ! D23 D(1,2,5,10) 113.1026 -DE/DX = 0.0 ! ! D24 D(1,2,5,16) -123.4841 -DE/DX = 0.0 ! ! D25 D(6,2,5,7) -131.8117 -DE/DX = 0.0 ! ! D26 D(6,2,5,10) -12.0091 -DE/DX = 0.0 ! ! D27 D(6,2,5,16) 111.4042 -DE/DX = 0.0 ! ! D28 D(14,2,5,7) 108.8793 -DE/DX = 0.0 ! ! D29 D(14,2,5,10) -131.3181 -DE/DX = 0.0 ! ! D30 D(14,2,5,16) -7.9048 -DE/DX = 0.0 ! ! D31 D(1,2,6,17) -77.0146 -DE/DX = 0.0 ! ! D32 D(5,2,6,17) 42.1259 -DE/DX = 0.0 ! ! D33 D(14,2,6,17) 163.1379 -DE/DX = 0.0 ! ! D34 D(1,3,7,5) 17.9208 -DE/DX = 0.0 ! ! D35 D(1,3,7,11) -162.086 -DE/DX = 0.0 ! ! D36 D(1,4,8,12) -173.8685 -DE/DX = 0.0 ! ! D37 D(1,4,8,18) 65.772 -DE/DX = 0.0 ! ! D38 D(1,4,8,19) -54.133 -DE/DX = 0.0 ! ! D39 D(9,4,8,12) -53.8261 -DE/DX = 0.0 ! ! D40 D(9,4,8,18) -174.1857 -DE/DX = 0.0 ! ! D41 D(9,4,8,19) 65.9093 -DE/DX = 0.0 ! ! D42 D(15,4,8,12) 66.8286 -DE/DX = 0.0 ! ! D43 D(15,4,8,18) -53.5309 -DE/DX = 0.0 ! ! D44 D(15,4,8,19) -173.436 -DE/DX = 0.0 ! ! D45 D(1,4,9,20) 162.3769 -DE/DX = 0.0 ! ! D46 D(8,4,9,20) 39.1773 -DE/DX = 0.0 ! ! D47 D(15,4,9,20) -80.7273 -DE/DX = 0.0 ! ! D48 D(2,5,7,3) -6.1479 -DE/DX = 0.0 ! ! D49 D(2,5,7,11) 173.8591 -DE/DX = 0.0 ! ! D50 D(10,5,7,3) -126.0098 -DE/DX = 0.0 ! ! D51 D(10,5,7,11) 53.9972 -DE/DX = 0.0 ! ! D52 D(16,5,7,3) 112.7078 -DE/DX = 0.0 ! ! D53 D(16,5,7,11) -67.2852 -DE/DX = 0.0 ! ! D54 D(2,5,10,21) -144.662 -DE/DX = 0.0 ! ! D55 D(7,5,10,21) -28.742 -DE/DX = 0.0 ! ! D56 D(16,5,10,21) 91.3472 -DE/DX = 0.0 ! ! D57 D(4,8,12,22) 160.7422 -DE/DX = 0.0 ! ! D58 D(18,8,12,22) -79.4309 -DE/DX = 0.0 ! ! D59 D(19,8,12,22) 42.2037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569107 0.000000 3 O 1.449748 2.412541 0.000000 4 C 1.525520 2.580105 2.430003 0.000000 5 C 2.451254 1.550971 2.373147 3.407497 0.000000 6 O 2.497714 1.399880 3.583900 2.792019 2.479579 7 C 2.311077 2.436250 1.355200 3.207465 1.528137 8 C 2.544903 3.947094 2.918428 1.526882 4.609710 9 O 2.381899 2.864441 2.840766 1.422767 3.168618 10 O 3.397117 2.446092 3.410766 3.847921 1.414295 11 O 3.445832 3.607719 2.255996 4.152094 2.439150 12 O 3.741599 4.925911 4.164678 2.355311 5.547929 13 H 1.093949 2.223206 2.050372 2.154056 3.294328 14 H 2.178668 1.093473 2.978046 3.405714 2.175854 15 H 2.131195 2.828900 3.362161 1.100492 3.985327 16 H 3.237015 2.203808 3.041394 4.398574 1.099650 17 H 2.767801 1.909291 3.650438 2.704794 2.489125 18 H 2.851553 4.323548 3.362385 2.171748 5.194713 19 H 2.742992 4.187304 2.527671 2.155725 4.517425 20 H 3.191750 3.817554 3.580413 1.922688 4.116166 21 H 3.855538 3.199424 3.530852 4.220577 1.934251 22 H 4.449406 5.731126 4.643477 3.188260 6.237353 6 7 8 9 10 6 O 0.000000 7 C 3.554955 0.000000 8 C 4.312614 3.960172 0.000000 9 O 2.831389 3.047564 2.409077 0.000000 10 O 2.648720 2.425616 5.114816 3.091849 0.000000 11 O 4.642466 1.205352 4.668215 3.768974 2.949414 12 O 4.957259 4.996938 1.431001 2.683110 5.742073 13 H 3.123144 3.133244 2.787845 3.331236 4.384248 14 H 2.005821 3.087370 4.664537 3.915314 3.237252 15 H 2.607306 4.107895 2.153404 2.078132 4.349556 16 H 3.164500 2.145002 5.561735 4.265394 2.071407 17 H 0.975873 3.453087 4.202966 2.264123 2.196340 18 H 4.743159 4.586951 1.100220 3.362259 5.883494 19 H 4.804537 3.537347 1.096641 2.707857 5.078795 20 H 3.661064 3.863407 2.373896 0.974335 3.917322 21 H 3.537304 2.367106 5.293472 3.302101 0.972525 22 H 5.868654 5.499306 1.965630 3.453893 6.450458 11 12 13 14 15 11 O 0.000000 12 O 5.591152 0.000000 13 H 4.232980 4.096278 0.000000 14 H 4.233856 5.750637 2.343104 0.000000 15 H 5.135130 2.645468 2.454203 3.500031 0.000000 16 H 2.813778 6.586056 3.862880 2.321011 4.920350 17 H 4.402650 4.650209 3.614608 2.785355 2.673926 18 H 5.372162 2.097784 2.652919 4.826180 2.454196 19 H 4.022762 2.094331 3.069126 4.916338 3.058178 20 H 4.431521 2.112152 4.029661 4.849278 2.423138 21 H 2.477768 5.865644 4.883124 4.017883 4.885418 22 H 5.944777 0.968234 4.748592 6.545779 3.577818 16 17 18 19 20 16 H 0.000000 17 H 3.351657 0.000000 18 H 6.045439 4.833966 0.000000 19 H 5.417150 4.640955 1.787665 0.000000 20 H 5.215004 3.037498 3.396840 2.727522 0.000000 21 H 2.508369 2.988758 6.150711 5.081560 4.011348 22 H 7.258089 5.542709 2.473117 2.248324 2.822077 21 22 21 H 0.000000 22 H 6.465644 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204849 -0.183862 -1.132959 2 6 0 1.058069 -1.070045 -0.846929 3 8 0 0.219315 1.189818 -0.946260 4 6 0 -1.370093 -0.488527 -0.196692 5 6 0 2.014573 -0.108054 -0.095142 6 8 0 0.786729 -2.261203 -0.163422 7 6 0 1.323157 1.253046 -0.162612 8 6 0 -2.550599 0.461172 -0.386020 9 8 0 -0.890343 -0.388261 1.138992 10 8 0 2.196937 -0.517648 1.246204 11 8 0 1.686471 2.259126 0.392977 12 8 0 -3.477437 0.131376 0.653197 13 1 0 -0.537992 -0.269455 -2.171426 14 1 0 1.504937 -1.356133 -1.803039 15 1 0 -1.700317 -1.517149 -0.406384 16 1 0 2.985178 -0.028461 -0.605848 17 1 0 0.652006 -2.003787 0.768198 18 1 0 -3.000128 0.322544 -1.380600 19 1 0 -2.203303 1.497286 -0.293954 20 1 0 -1.689182 -0.302253 1.690161 21 1 0 2.276910 0.291993 1.779017 22 1 0 -4.083026 0.877371 0.772492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4150687 0.7307873 0.6159688 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20222 -19.17238 -19.16269 -19.15775 -19.14692 Alpha occ. eigenvalues -- -19.14685 -10.32135 -10.26115 -10.25539 -10.25401 Alpha occ. eigenvalues -- -10.25076 -10.24855 -1.11418 -1.05300 -1.04452 Alpha occ. eigenvalues -- -1.03612 -1.02038 -1.01492 -0.79392 -0.76762 Alpha occ. eigenvalues -- -0.71140 -0.63872 -0.61792 -0.57877 -0.55327 Alpha occ. eigenvalues -- -0.53848 -0.53207 -0.50468 -0.48868 -0.48204 Alpha occ. eigenvalues -- -0.45560 -0.45219 -0.43549 -0.42985 -0.42115 Alpha occ. eigenvalues -- -0.40205 -0.38719 -0.36958 -0.35508 -0.35389 Alpha occ. eigenvalues -- -0.34330 -0.31322 -0.29745 -0.29515 -0.28382 Alpha occ. eigenvalues -- -0.27197 -0.26548 Alpha virt. eigenvalues -- -0.00786 0.04598 0.07411 0.08284 0.10344 Alpha virt. eigenvalues -- 0.11125 0.11919 0.14272 0.15034 0.15630 Alpha virt. eigenvalues -- 0.15930 0.17564 0.18395 0.19052 0.19907 Alpha virt. eigenvalues -- 0.20742 0.24927 0.25277 0.27083 0.30117 Alpha virt. eigenvalues -- 0.33533 0.35080 0.39133 0.51238 0.51933 Alpha virt. eigenvalues -- 0.52770 0.53675 0.55944 0.57144 0.57979 Alpha virt. eigenvalues -- 0.58859 0.60201 0.62090 0.65012 0.65930 Alpha virt. eigenvalues -- 0.66592 0.69205 0.70392 0.73853 0.74964 Alpha virt. eigenvalues -- 0.76858 0.77631 0.80510 0.80900 0.82274 Alpha virt. eigenvalues -- 0.83611 0.84671 0.86340 0.86672 0.88005 Alpha virt. eigenvalues -- 0.89263 0.90343 0.92109 0.94729 0.95736 Alpha virt. eigenvalues -- 0.97740 0.98282 0.99505 1.03640 1.06251 Alpha virt. eigenvalues -- 1.06437 1.07280 1.09512 1.10711 1.12207 Alpha virt. eigenvalues -- 1.14547 1.16648 1.21710 1.23762 1.23921 Alpha virt. eigenvalues -- 1.28543 1.29211 1.32702 1.34429 1.39908 Alpha virt. eigenvalues -- 1.43086 1.46207 1.48313 1.51114 1.55696 Alpha virt. eigenvalues -- 1.57797 1.59854 1.61403 1.64938 1.68107 Alpha virt. eigenvalues -- 1.68619 1.69007 1.71763 1.72906 1.73422 Alpha virt. eigenvalues -- 1.76998 1.78512 1.79517 1.81399 1.82874 Alpha virt. eigenvalues -- 1.84953 1.85311 1.86280 1.89657 1.92560 Alpha virt. eigenvalues -- 1.94570 1.97687 2.00145 2.02022 2.03880 Alpha virt. eigenvalues -- 2.06201 2.08246 2.10187 2.12508 2.17981 Alpha virt. eigenvalues -- 2.18188 2.19304 2.22559 2.26500 2.29593 Alpha virt. eigenvalues -- 2.31286 2.34528 2.37062 2.40025 2.40593 Alpha virt. eigenvalues -- 2.44783 2.46637 2.49401 2.53357 2.55728 Alpha virt. eigenvalues -- 2.57009 2.61345 2.63106 2.65831 2.67944 Alpha virt. eigenvalues -- 2.73033 2.74514 2.77979 2.80578 2.83476 Alpha virt. eigenvalues -- 2.87195 2.91651 2.92202 2.98414 3.02783 Alpha virt. eigenvalues -- 3.17517 3.74725 3.77988 3.83527 3.94841 Alpha virt. eigenvalues -- 4.07744 4.24018 4.25628 4.31328 4.43903 Alpha virt. eigenvalues -- 4.52461 4.65525 4.79235 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.042158 2 C 0.120371 3 O -0.455447 4 C 0.146220 5 C 0.042750 6 O -0.625220 7 C 0.595821 8 C -0.067151 9 O -0.662226 10 O -0.624704 11 O -0.461073 12 O -0.635347 13 H 0.152869 14 H 0.151619 15 H 0.153513 16 H 0.161554 17 H 0.430414 18 H 0.132112 19 H 0.161966 20 H 0.418116 21 H 0.413773 22 H 0.407911 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.195028 2 C 0.271990 3 O -0.455447 4 C 0.299733 5 C 0.204305 6 O -0.194806 7 C 0.595821 8 C 0.226927 9 O -0.244109 10 O -0.210931 11 O -0.461073 12 O -0.227436 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1967.5995 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9125 Y= 0.5443 Z= -1.1662 Tot= 3.1841 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H10O6\MILO\27-Sep-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_gulonolactone_4282\\0,1\C,0.7514314 411,0.4273295203,-0.7823715202\C,0.5195646747,1.6355961913,0.191499577 2\O,-0.5219226455,0.1869572486,-1.4324169809\C,1.2024143724,-0.8395524 567,-0.0620687\C,-1.0245891528,1.7117543546,0.3151948147\O,1.189779794 7,1.5291659857,1.4158969098\C,-1.5428721098,0.6922521445,-0.6983149087 \C,1.3002969588,-2.0490938721,-0.9887816632\O,0.2619735138,-1.10865277 52,0.9710920273\O,-1.4467054703,1.3839083578,1.624609058\O,-2.69322841 62,0.364136482,-0.8462790341\O,1.5873220402,-3.162014643,-0.1362624788 \H,1.4652930005,0.6715253252,-1.5745163805\H,0.8928746645,2.5445126635 ,-0.2882849729\H,2.1944121151,-0.6372731464,0.3693313774\H,-1.40064402 22,2.7048958367,0.029743512\H,0.6703323504,0.8943160135,1.944544588\H, 2.0970866932,-1.9002032491,-1.7327183032\H,0.3462162614,-2.185621211,- 1.5119568846\H,0.4080882687,-2.0416029847,1.2110571401\H,-2.2905039409 ,0.9083361148,1.5372044472\H,1.3616169697,-3.9766059025,-0.6084661339\ \Version=IA64L-G03RevC.02\State=1-A\HF=-685.9569664\RMSD=6.580e-09\RMS F=1.832e-05\Dipole=0.7073884,-0.7904535,-0.6664396\PG=C01 [X(C6H10O6)] \\@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 11 minutes 52.7 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 04:22:36 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3134.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5888. 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 27-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 ------------------------------------------------- -------------------- L_gulonolactone_4282 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.7514314411,0.4273295203,-0.7823715202 C,0,0.5195646747,1.6355961913,0.1914995772 O,0,-0.5219226455,0.1869572486,-1.4324169809 C,0,1.2024143724,-0.8395524567,-0.0620687 C,0,-1.0245891528,1.7117543546,0.3151948147 O,0,1.1897797947,1.5291659857,1.4158969098 C,0,-1.5428721098,0.6922521445,-0.6983149087 C,0,1.3002969588,-2.0490938721,-0.9887816632 O,0,0.2619735138,-1.1086527752,0.9710920273 O,0,-1.4467054703,1.3839083578,1.624609058 O,0,-2.6932284162,0.364136482,-0.8462790341 O,0,1.5873220402,-3.162014643,-0.1362624788 H,0,1.4652930005,0.6715253252,-1.5745163805 H,0,0.8928746645,2.5445126635,-0.2882849729 H,0,2.1944121151,-0.6372731464,0.3693313774 H,0,-1.4006440222,2.7048958367,0.029743512 H,0,0.6703323504,0.8943160135,1.944544588 H,0,2.0970866932,-1.9002032491,-1.7327183032 H,0,0.3462162614,-2.185621211,-1.5119568846 H,0,0.4080882687,-2.0416029847,1.2110571401 H,0,-2.2905039409,0.9083361148,1.5372044472 H,0,1.3616169697,-3.9766059025,-0.6084661339 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569107 0.000000 3 O 1.449748 2.412541 0.000000 4 C 1.525520 2.580105 2.430003 0.000000 5 C 2.451254 1.550971 2.373147 3.407497 0.000000 6 O 2.497714 1.399880 3.583900 2.792019 2.479579 7 C 2.311077 2.436250 1.355200 3.207465 1.528137 8 C 2.544903 3.947094 2.918428 1.526882 4.609710 9 O 2.381899 2.864441 2.840766 1.422767 3.168618 10 O 3.397117 2.446092 3.410766 3.847921 1.414295 11 O 3.445832 3.607719 2.255996 4.152094 2.439150 12 O 3.741599 4.925911 4.164678 2.355311 5.547929 13 H 1.093949 2.223206 2.050372 2.154056 3.294328 14 H 2.178668 1.093473 2.978046 3.405714 2.175854 15 H 2.131195 2.828900 3.362161 1.100492 3.985327 16 H 3.237015 2.203808 3.041394 4.398574 1.099650 17 H 2.767801 1.909291 3.650438 2.704794 2.489125 18 H 2.851553 4.323548 3.362385 2.171748 5.194713 19 H 2.742992 4.187304 2.527671 2.155725 4.517425 20 H 3.191750 3.817554 3.580413 1.922688 4.116166 21 H 3.855538 3.199424 3.530852 4.220577 1.934251 22 H 4.449406 5.731126 4.643477 3.188260 6.237353 6 7 8 9 10 6 O 0.000000 7 C 3.554955 0.000000 8 C 4.312614 3.960172 0.000000 9 O 2.831389 3.047564 2.409077 0.000000 10 O 2.648720 2.425616 5.114816 3.091849 0.000000 11 O 4.642466 1.205352 4.668215 3.768974 2.949414 12 O 4.957259 4.996938 1.431001 2.683110 5.742073 13 H 3.123144 3.133244 2.787845 3.331236 4.384248 14 H 2.005821 3.087370 4.664537 3.915314 3.237252 15 H 2.607306 4.107895 2.153404 2.078132 4.349556 16 H 3.164500 2.145002 5.561735 4.265394 2.071407 17 H 0.975873 3.453087 4.202966 2.264123 2.196340 18 H 4.743159 4.586951 1.100220 3.362259 5.883494 19 H 4.804537 3.537347 1.096641 2.707857 5.078795 20 H 3.661064 3.863407 2.373896 0.974335 3.917322 21 H 3.537304 2.367106 5.293472 3.302101 0.972525 22 H 5.868654 5.499306 1.965630 3.453893 6.450458 11 12 13 14 15 11 O 0.000000 12 O 5.591152 0.000000 13 H 4.232980 4.096278 0.000000 14 H 4.233856 5.750637 2.343104 0.000000 15 H 5.135130 2.645468 2.454203 3.500031 0.000000 16 H 2.813778 6.586056 3.862880 2.321011 4.920350 17 H 4.402650 4.650209 3.614608 2.785355 2.673926 18 H 5.372162 2.097784 2.652919 4.826180 2.454196 19 H 4.022762 2.094331 3.069126 4.916338 3.058178 20 H 4.431521 2.112152 4.029661 4.849278 2.423138 21 H 2.477768 5.865644 4.883124 4.017883 4.885418 22 H 5.944777 0.968234 4.748592 6.545779 3.577818 16 17 18 19 20 16 H 0.000000 17 H 3.351657 0.000000 18 H 6.045439 4.833966 0.000000 19 H 5.417150 4.640955 1.787665 0.000000 20 H 5.215004 3.037498 3.396840 2.727522 0.000000 21 H 2.508369 2.988758 6.150711 5.081560 4.011348 22 H 7.258089 5.542709 2.473117 2.248324 2.822077 21 22 21 H 0.000000 22 H 6.465644 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204849 -0.183862 -1.132959 2 6 0 1.058069 -1.070045 -0.846929 3 8 0 0.219315 1.189818 -0.946260 4 6 0 -1.370093 -0.488527 -0.196692 5 6 0 2.014573 -0.108054 -0.095142 6 8 0 0.786729 -2.261203 -0.163422 7 6 0 1.323157 1.253046 -0.162612 8 6 0 -2.550599 0.461172 -0.386020 9 8 0 -0.890343 -0.388261 1.138992 10 8 0 2.196937 -0.517648 1.246204 11 8 0 1.686471 2.259126 0.392977 12 8 0 -3.477437 0.131376 0.653197 13 1 0 -0.537992 -0.269455 -2.171426 14 1 0 1.504937 -1.356133 -1.803039 15 1 0 -1.700317 -1.517149 -0.406384 16 1 0 2.985178 -0.028461 -0.605848 17 1 0 0.652006 -2.003787 0.768198 18 1 0 -3.000128 0.322544 -1.380600 19 1 0 -2.203303 1.497286 -0.293954 20 1 0 -1.689182 -0.302253 1.690161 21 1 0 2.276910 0.291993 1.779017 22 1 0 -4.083026 0.877371 0.772492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4150687 0.7307873 0.6159688 158 basis functions, 240 primitive gaussians, 158 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.4089832655 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) SCF Done: E(RPBE+HF-PBE) = -681.522009398 A.U. after 12 cycles Convg = 0.5215D-08 -V/T = 2.0076 S**2 = 0.0000 NROrb= 158 NOA= 47 NOB= 47 NVA= 111 NVB= 111 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 = 130.9335 Anisotropy = 48.0739 XX= 129.1269 YX= 7.7126 ZX= -4.8298 XY= 10.1962 YY= 160.5927 ZY= 5.6618 XZ= -7.4899 YZ= -0.1410 ZZ= 103.0809 Eigenvalues: 101.3174 128.5003 162.9828 2 C Isotropic = 143.5825 Anisotropy = 37.5708 XX= 143.9342 YX= 3.7825 ZX= 7.9846 XY= 4.2201 YY= 161.2875 ZY= -16.3392 XZ= 6.4150 YZ= -19.1289 ZZ= 125.5258 Eigenvalues: 115.8392 146.2786 168.6298 3 O Isotropic = 151.9479 Anisotropy = 179.2078 XX= 249.3848 YX= -86.1457 ZX= 0.3514 XY= -37.6394 YY= 4.1873 ZY= -47.0698 XZ= -4.1165 YZ= -124.0359 ZZ= 202.2717 Eigenvalues: -39.6144 224.0384 271.4198 4 C Isotropic = 143.1743 Anisotropy = 28.9511 XX= 139.7243 YX= -1.8107 ZX= 2.3554 XY= 2.8210 YY= 129.6485 ZY= -1.5640 XZ= 11.5087 YZ= -4.0292 ZZ= 160.1500 Eigenvalues: 129.2516 137.7962 162.4750 5 C Isotropic = 147.4623 Anisotropy = 26.4554 XX= 140.8695 YX= 2.7107 ZX= 6.9085 XY= 4.4589 YY= 143.8556 ZY= -12.7774 XZ= 7.3453 YZ= -10.3679 ZZ= 157.6618 Eigenvalues: 131.9712 145.3165 165.0992 6 O Isotropic = 326.3553 Anisotropy = 45.8678 XX= 324.5369 YX= -31.6244 ZX= 6.2438 XY= -15.9755 YY= 316.9515 ZY= 40.5165 XZ= 1.6436 YZ= 6.4935 ZZ= 337.5776 Eigenvalues: 287.7846 334.3475 356.9339 7 C Isotropic = 45.8240 Anisotropy = 68.7461 XX= 2.0985 YX= 43.4288 ZX= -40.6205 XY= 38.2457 YY= 69.1895 ZY= 17.5804 XZ= -37.0342 YZ= 29.3533 ZZ= 66.1840 Eigenvalues: -36.9812 82.7985 91.6548 8 C Isotropic = 146.9285 Anisotropy = 46.1936 XX= 162.3155 YX= 0.8230 ZX= -13.7858 XY= 0.9122 YY= 126.5429 ZY= -6.2048 XZ= -24.8635 YZ= -9.4891 ZZ= 151.9272 Eigenvalues: 123.5842 139.4772 177.7242 9 O Isotropic = 324.2656 Anisotropy = 36.5137 XX= 339.5177 YX= -14.0707 ZX= -9.2090 XY= -6.5636 YY= 314.1566 ZY= 25.5241 XZ= -3.8207 YZ= 7.2008 ZZ= 319.1225 Eigenvalues: 299.7316 324.4571 348.6080 10 O Isotropic = 324.1595 Anisotropy = 96.0507 XX= 280.8455 YX= 3.2250 ZX= 2.0169 XY= -6.1958 YY= 368.9445 ZY= 47.0517 XZ= 14.9168 YZ= 23.7999 ZZ= 322.6885 Eigenvalues: 278.1562 306.1289 388.1933 11 O Isotropic = -49.8229 Anisotropy = 597.5268 XX= -77.6077 YX= 42.9017 ZX= -264.4320 XY= 15.2757 YY= -172.0771 ZY= -152.1568 XZ= -292.7630 YZ= -180.3106 ZZ= 100.2162 Eigenvalues: -327.7291 -170.2678 348.5283 12 O Isotropic = 332.6602 Anisotropy = 82.4913 XX= 355.4595 YX= -28.1154 ZX= -22.1726 XY= -38.0711 YY= 353.2420 ZY= 1.9220 XZ= 10.9131 YZ= -1.0783 ZZ= 289.2790 Eigenvalues: 288.6879 321.6383 387.6544 13 H Isotropic = 27.7342 Anisotropy = 6.6605 XX= 26.3111 YX= 0.0273 ZX= 1.3194 XY= -0.1465 YY= 25.0890 ZY= 0.9396 XZ= 0.8402 YZ= 1.2972 ZZ= 31.8026 Eigenvalues: 24.8659 26.1622 32.1745 14 H Isotropic = 27.5648 Anisotropy = 9.7211 XX= 26.1452 YX= -2.5767 ZX= -3.7601 XY= -1.4605 YY= 25.4384 ZY= 0.8843 XZ= -3.5723 YZ= 3.5605 ZZ= 31.1108 Eigenvalues: 23.6102 25.0387 34.0455 15 H Isotropic = 27.8695 Anisotropy = 7.3925 XX= 28.4759 YX= 1.9354 ZX= 1.6262 XY= 1.6905 YY= 30.2701 ZY= 2.2800 XZ= 1.6101 YZ= 3.5605 ZZ= 24.8625 Eigenvalues: 23.4552 27.3555 32.7978 16 H Isotropic = 28.1872 Anisotropy = 10.6317 XX= 32.8817 YX= 0.2413 ZX= -2.9411 XY= 2.3273 YY= 23.5340 ZY= -0.6160 XZ= -5.0422 YZ= 0.3336 ZZ= 28.1460 Eigenvalues: 23.3125 25.9741 35.2750 17 H Isotropic = 29.1150 Anisotropy = 14.4856 XX= 22.7372 YX= 1.3055 ZX= -3.4160 XY= -0.7974 YY= 26.4804 ZY= 2.6769 XZ= -2.6289 YZ= -0.6617 ZZ= 38.1273 Eigenvalues: 22.1205 26.4524 38.7720 18 H Isotropic = 28.3660 Anisotropy = 7.5716 XX= 29.8055 YX= -0.5404 ZX= 1.2602 XY= -0.2153 YY= 23.0537 ZY= -0.7974 XZ= 2.6986 YZ= -0.7058 ZZ= 32.2388 Eigenvalues: 22.9853 28.6989 33.4137 19 H Isotropic = 28.2416 Anisotropy = 6.8694 XX= 30.1756 YX= 1.3840 ZX= -2.3441 XY= 0.2043 YY= 30.6434 ZY= -1.6922 XZ= -3.6984 YZ= -3.0052 ZZ= 23.9057 Eigenvalues: 22.2504 29.6531 32.8211 20 H Isotropic = 29.8809 Anisotropy = 21.3499 XX= 37.2295 YX= -2.1794 ZX= -8.2926 XY= -4.4645 YY= 18.1437 ZY= -1.1587 XZ= -7.8607 YZ= -0.6329 ZZ= 34.2693 Eigenvalues: 17.2288 28.2997 44.1141 21 H Isotropic = 31.6925 Anisotropy = 18.9201 XX= 24.1337 YX= 1.3636 ZX= 3.5198 XY= 1.9276 YY= 35.9974 ZY= 8.4196 XZ= 4.6325 YZ= 7.6215 ZZ= 34.9465 Eigenvalues: 22.6551 28.1166 44.3059 22 H Isotropic = 32.3068 Anisotropy = 21.6771 XX= 36.2329 YX= -10.2803 ZX= -4.7510 XY= -10.2660 YY= 34.4461 ZY= 1.3165 XZ= -5.8285 YZ= 1.1336 ZZ= 26.2415 Eigenvalues: 22.4778 27.6845 46.7583 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17739 -19.13166 -19.12527 -19.11933 -19.11680 Alpha occ. eigenvalues -- -19.10746 -10.31288 -10.25199 -10.24547 -10.24372 Alpha occ. eigenvalues -- -10.23857 -10.23633 -1.15906 -1.08665 -1.07713 Alpha occ. eigenvalues -- -1.07289 -1.04817 -1.04128 -0.82080 -0.79581 Alpha occ. eigenvalues -- -0.73495 -0.65720 -0.63742 -0.59692 -0.56766 Alpha occ. eigenvalues -- -0.55196 -0.54643 -0.51896 -0.50166 -0.49451 Alpha occ. eigenvalues -- -0.46846 -0.45963 -0.44434 -0.43932 -0.42879 Alpha occ. eigenvalues -- -0.40523 -0.39432 -0.36592 -0.35424 -0.35161 Alpha occ. eigenvalues -- -0.34028 -0.31600 -0.29563 -0.29403 -0.27922 Alpha occ. eigenvalues -- -0.27278 -0.26475 Alpha virt. eigenvalues -- 0.00491 0.08174 0.10225 0.11186 0.13419 Alpha virt. eigenvalues -- 0.14464 0.15835 0.17851 0.18264 0.18647 Alpha virt. eigenvalues -- 0.19668 0.20889 0.21802 0.22473 0.23492 Alpha virt. eigenvalues -- 0.24041 0.27523 0.28602 0.30219 0.33360 Alpha virt. eigenvalues -- 0.36877 0.40012 0.44871 0.68272 0.68377 Alpha virt. eigenvalues -- 0.71775 0.73740 0.73995 0.75189 0.76834 Alpha virt. eigenvalues -- 0.78064 0.79058 0.79469 0.81412 0.82174 Alpha virt. eigenvalues -- 0.85788 0.89137 0.91455 0.94139 0.95833 Alpha virt. eigenvalues -- 0.98898 0.99863 1.01538 1.02436 1.05565 Alpha virt. eigenvalues -- 1.06511 1.07962 1.09821 1.11827 1.21376 Alpha virt. eigenvalues -- 1.26705 1.29873 1.48986 1.51808 1.55210 Alpha virt. eigenvalues -- 1.56231 1.57451 1.58748 1.59811 1.60484 Alpha virt. eigenvalues -- 1.63363 1.63796 1.66404 1.68614 1.69411 Alpha virt. eigenvalues -- 1.71529 1.72804 1.75433 1.79294 1.81344 Alpha virt. eigenvalues -- 1.81983 1.94618 2.00421 2.02141 2.06724 Alpha virt. eigenvalues -- 2.08663 2.09242 2.13194 2.14352 2.15784 Alpha virt. eigenvalues -- 2.18390 2.19578 2.19950 2.22633 2.24825 Alpha virt. eigenvalues -- 2.29222 2.32884 2.38156 2.39665 2.43942 Alpha virt. eigenvalues -- 2.46066 2.48659 2.53179 2.57874 2.59318 Alpha virt. eigenvalues -- 2.60023 2.63868 2.66335 2.71921 2.77984 Alpha virt. eigenvalues -- 2.80900 2.82067 2.82536 2.84819 2.88291 Alpha virt. eigenvalues -- 3.19336 3.26070 3.32334 3.41401 3.44103 Alpha virt. eigenvalues -- 3.54510 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.002322 2 C 0.087371 3 O -0.513942 4 C 0.052236 5 C -0.024785 6 O -0.472539 7 C 0.685886 8 C -0.036470 9 O -0.496763 10 O -0.463542 11 O -0.488419 12 O -0.491514 13 H 0.188278 14 H 0.192998 15 H 0.182227 16 H 0.194429 17 H 0.275552 18 H 0.138807 19 H 0.168596 20 H 0.272639 21 H 0.275812 22 H 0.270822 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.190600 2 C 0.280370 3 O -0.513942 4 C 0.234463 5 C 0.169644 6 O -0.196987 7 C 0.685886 8 C 0.270933 9 O -0.224125 10 O -0.187730 11 O -0.488419 12 O -0.220691 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1967.1652 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8730 Y= 0.7028 Z= -1.0221 Tot= 3.1293 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H10O6\MILO\27-Sep-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_gulonolactone_4282\\ 0,1\C,0,0.7514314411,0.4273295203,-0.7823715202\C,0,0.5195646747,1.635 5961913,0.1914995772\O,0,-0.5219226455,0.1869572486,-1.4324169809\C,0, 1.2024143724,-0.8395524567,-0.0620687\C,0,-1.0245891528,1.7117543546,0 .3151948147\O,0,1.1897797947,1.5291659857,1.4158969098\C,0,-1.54287210 98,0.6922521445,-0.6983149087\C,0,1.3002969588,-2.0490938721,-0.988781 6632\O,0,0.2619735138,-1.1086527752,0.9710920273\O,0,-1.4467054703,1.3 839083578,1.624609058\O,0,-2.6932284162,0.364136482,-0.8462790341\O,0, 1.5873220402,-3.162014643,-0.1362624788\H,0,1.4652930005,0.6715253252, -1.5745163805\H,0,0.8928746645,2.5445126635,-0.2882849729\H,0,2.194412 1151,-0.6372731464,0.3693313774\H,0,-1.4006440222,2.7048958367,0.02974 3512\H,0,0.6703323504,0.8943160135,1.944544588\H,0,2.0970866932,-1.900 2032491,-1.7327183032\H,0,0.3462162614,-2.185621211,-1.5119568846\H,0, 0.4080882687,-2.0416029847,1.2110571401\H,0,-2.2905039409,0.9083361148 ,1.5372044472\H,0,1.3616169697,-3.9766059025,-0.6084661339\\Version=IA 64L-G03RevC.02\State=1-A\HF=-681.5220094\RMSD=5.215e-09\Dipole=0.63006 86,-0.8267684,-0.6597368\PG=C01 [X(C6H10O6)]\\@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 04:23:46 2006.