Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15316.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15317. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------------------- polygalacturonic_acid_3885810 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6658 -0.9688 1.0812 C 0.8838 -0.971 1.0874 C 1.4299 -0.249 -0.1755 C 0.7824 1.1545 -0.351 C -0.7771 1.0928 -0.2752 C -1.5185 0.6255 -1.439 O -1.1836 -1.4883 2.3005 O 1.3635 -0.3236 2.2659 O 1.2032 -1.0527 -1.3328 O 1.2547 1.803 -1.5308 O -1.1724 0.3713 0.9146 O -2.7288 0.4441 -1.3558 O -1.0009 0.3968 -2.5214 H -1.0374 -1.6194 0.2843 H 1.2491 -2.0013 1.1178 H 2.5148 -0.1438 -0.0839 H 1.1305 1.7796 0.4776 H -1.1236 2.1176 -0.1155 H -2.1552 -1.5149 2.1713 H 2.3409 -0.339 2.1919 H 1.6 -1.9247 -1.1297 H 0.8044 2.6737 -1.5445 H -3.194 0.1376 -2.0375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5496 estimate D2E/DX2 ! ! R2 R(1,7) 1.4229 estimate D2E/DX2 ! ! R3 R(1,11) 1.4423 estimate D2E/DX2 ! ! R4 R(1,14) 1.0938 estimate D2E/DX2 ! ! R5 R(2,3) 1.5538 estimate D2E/DX2 ! ! R6 R(2,8) 1.4276 estimate D2E/DX2 ! ! R7 R(2,15) 1.0936 estimate D2E/DX2 ! ! R8 R(3,4) 1.5556 estimate D2E/DX2 ! ! R9 R(3,9) 1.4271 estimate D2E/DX2 ! ! R10 R(3,16) 1.0938 estimate D2E/DX2 ! ! R11 R(4,5) 1.5626 estimate D2E/DX2 ! ! R12 R(4,10) 1.4267 estimate D2E/DX2 ! ! R13 R(4,17) 1.0948 estimate D2E/DX2 ! ! R14 R(5,6) 1.4569 estimate D2E/DX2 ! ! R15 R(5,11) 1.4465 estimate D2E/DX2 ! ! R16 R(5,18) 1.0935 estimate D2E/DX2 ! ! R17 R(6,12) 1.2266 estimate D2E/DX2 ! ! R18 R(6,13) 1.2214 estimate D2E/DX2 ! ! R19 R(7,19) 0.9805 estimate D2E/DX2 ! ! R20 R(8,20) 0.9803 estimate D2E/DX2 ! ! R21 R(9,21) 0.9793 estimate D2E/DX2 ! ! R22 R(10,22) 0.9803 estimate D2E/DX2 ! ! R23 R(12,23) 0.8804 estimate D2E/DX2 ! ! A1 A(2,1,7) 111.0972 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.6721 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.9865 estimate D2E/DX2 ! ! A4 A(7,1,11) 108.0824 estimate D2E/DX2 ! ! A5 A(7,1,14) 106.47 estimate D2E/DX2 ! ! A6 A(11,1,14) 110.4365 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.3367 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.7958 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.6024 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.0065 estimate D2E/DX2 ! ! A11 A(3,2,15) 110.0577 estimate D2E/DX2 ! ! A12 A(8,2,15) 106.981 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3849 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.9738 estimate D2E/DX2 ! ! A15 A(2,3,16) 108.9782 estimate D2E/DX2 ! ! A16 A(4,3,9) 110.5174 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.604 estimate D2E/DX2 ! ! A18 A(9,3,16) 106.2379 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.9827 estimate D2E/DX2 ! ! A20 A(3,4,10) 111.4444 estimate D2E/DX2 ! ! A21 A(3,4,17) 107.303 estimate D2E/DX2 ! ! A22 A(5,4,10) 112.8582 estimate D2E/DX2 ! ! A23 A(5,4,17) 107.6485 estimate D2E/DX2 ! ! A24 A(10,4,17) 105.1345 estimate D2E/DX2 ! ! A25 A(4,5,6) 118.8041 estimate D2E/DX2 ! ! A26 A(4,5,11) 109.4106 estimate D2E/DX2 ! ! A27 A(4,5,18) 106.6381 estimate D2E/DX2 ! ! A28 A(6,5,11) 110.9776 estimate D2E/DX2 ! ! A29 A(6,5,18) 104.8334 estimate D2E/DX2 ! ! A30 A(11,5,18) 105.1129 estimate D2E/DX2 ! ! A31 A(5,6,12) 119.6941 estimate D2E/DX2 ! ! A32 A(5,6,13) 123.5269 estimate D2E/DX2 ! ! A33 A(12,6,13) 116.779 estimate D2E/DX2 ! ! A34 A(1,7,19) 104.9268 estimate D2E/DX2 ! ! A35 A(2,8,20) 105.4012 estimate D2E/DX2 ! ! A36 A(3,9,21) 105.599 estimate D2E/DX2 ! ! A37 A(4,10,22) 105.2601 estimate D2E/DX2 ! ! A38 A(1,11,5) 117.5457 estimate D2E/DX2 ! ! A39 A(6,12,23) 121.3546 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -173.3308 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -51.9183 estimate D2E/DX2 ! ! D3 D(7,1,2,15) 65.3192 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -53.2547 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 68.1578 estimate D2E/DX2 ! ! D6 D(11,1,2,15) -174.6047 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 69.0446 estimate D2E/DX2 ! ! D8 D(14,1,2,8) -169.5429 estimate D2E/DX2 ! ! D9 D(14,1,2,15) -52.3054 estimate D2E/DX2 ! ! D10 D(2,1,7,19) -175.4688 estimate D2E/DX2 ! ! D11 D(11,1,7,19) 62.9294 estimate D2E/DX2 ! ! D12 D(14,1,7,19) -55.727 estimate D2E/DX2 ! ! D13 D(2,1,11,5) 58.5739 estimate D2E/DX2 ! ! D14 D(7,1,11,5) -179.562 estimate D2E/DX2 ! ! D15 D(14,1,11,5) -63.462 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 51.402 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -71.4739 estimate D2E/DX2 ! ! D18 D(1,2,3,16) 172.4467 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -69.8852 estimate D2E/DX2 ! ! D20 D(8,2,3,9) 167.2388 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 51.1594 estimate D2E/DX2 ! ! D22 D(15,2,3,4) 172.4811 estimate D2E/DX2 ! ! D23 D(15,2,3,9) 49.6051 estimate D2E/DX2 ! ! D24 D(15,2,3,16) -66.4743 estimate D2E/DX2 ! ! D25 D(1,2,8,20) -178.4651 estimate D2E/DX2 ! ! D26 D(3,2,8,20) -56.8548 estimate D2E/DX2 ! ! D27 D(15,2,8,20) 62.671 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -50.8599 estimate D2E/DX2 ! ! D29 D(2,3,4,10) -178.35 estimate D2E/DX2 ! ! D30 D(2,3,4,17) 67.0574 estimate D2E/DX2 ! ! D31 D(9,3,4,5) 71.7039 estimate D2E/DX2 ! ! D32 D(9,3,4,10) -55.7861 estimate D2E/DX2 ! ! D33 D(9,3,4,17) -170.3787 estimate D2E/DX2 ! ! D34 D(16,3,4,5) -171.538 estimate D2E/DX2 ! ! D35 D(16,3,4,10) 60.972 estimate D2E/DX2 ! ! D36 D(16,3,4,17) -53.6206 estimate D2E/DX2 ! ! D37 D(2,3,9,21) -54.0266 estimate D2E/DX2 ! ! D38 D(4,3,9,21) -177.4114 estimate D2E/DX2 ! ! D39 D(16,3,9,21) 63.7647 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -78.082 estimate D2E/DX2 ! ! D41 D(3,4,5,11) 50.7411 estimate D2E/DX2 ! ! D42 D(3,4,5,18) 163.9331 estimate D2E/DX2 ! ! D43 D(10,4,5,6) 48.6473 estimate D2E/DX2 ! ! D44 D(10,4,5,11) 177.4704 estimate D2E/DX2 ! ! D45 D(10,4,5,18) -69.3377 estimate D2E/DX2 ! ! D46 D(17,4,5,6) 164.2069 estimate D2E/DX2 ! ! D47 D(17,4,5,11) -66.97 estimate D2E/DX2 ! ! D48 D(17,4,5,18) 46.2219 estimate D2E/DX2 ! ! D49 D(3,4,10,22) -179.1758 estimate D2E/DX2 ! ! D50 D(5,4,10,22) 53.8091 estimate D2E/DX2 ! ! D51 D(17,4,10,22) -63.2464 estimate D2E/DX2 ! ! D52 D(4,5,6,12) 172.7981 estimate D2E/DX2 ! ! D53 D(4,5,6,13) -7.2369 estimate D2E/DX2 ! ! D54 D(11,5,6,12) 44.7006 estimate D2E/DX2 ! ! D55 D(11,5,6,13) -135.3344 estimate D2E/DX2 ! ! D56 D(18,5,6,12) -68.2786 estimate D2E/DX2 ! ! D57 D(18,5,6,13) 111.6864 estimate D2E/DX2 ! ! D58 D(4,5,11,1) -56.4674 estimate D2E/DX2 ! ! D59 D(6,5,11,1) 76.5497 estimate D2E/DX2 ! ! D60 D(18,5,11,1) -170.6482 estimate D2E/DX2 ! ! D61 D(5,6,12,23) -178.0133 estimate D2E/DX2 ! ! D62 D(13,6,12,23) 2.0194 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 134 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549614 0.000000 3 C 2.547423 1.553842 0.000000 4 C 2.942258 2.568468 1.555593 0.000000 5 C 2.470304 2.979016 2.584805 1.562560 0.000000 6 C 3.101660 3.834391 3.324792 2.599563 1.456871 7 O 1.422916 2.452214 3.807469 4.228475 3.668998 8 O 2.436772 1.427621 2.443442 3.061147 3.611862 9 O 3.054111 2.442552 1.427119 2.452088 3.105362 10 O 4.265412 3.832442 2.465408 1.426726 2.491812 11 O 1.442313 2.461623 2.888781 2.456906 1.446530 12 O 3.491593 4.585042 4.378160 3.720594 2.323282 13 O 3.867284 4.294928 3.439345 2.909451 2.362185 14 H 1.093808 2.180918 2.859542 3.377839 2.781515 15 H 2.175830 1.093566 2.185376 3.512016 3.952137 16 H 3.486302 2.171719 1.093831 2.181315 3.521701 17 H 3.338372 2.828165 2.152068 1.094761 2.162716 18 H 3.341786 3.875058 3.482062 2.148455 1.093518 19 H 1.924800 3.272031 4.467988 4.702891 3.832052 20 H 3.266580 1.934550 2.538228 3.335537 4.225939 21 H 3.306913 2.517542 1.935821 3.279682 3.935236 22 H 4.724785 4.496336 3.287489 1.932070 2.571286 23 H 4.164397 5.255706 4.999695 4.437356 3.139986 6 7 8 9 10 6 C 0.000000 7 O 4.308616 0.000000 8 O 4.788841 2.800972 0.000000 9 O 3.199263 4.368916 3.675313 0.000000 10 O 3.014228 5.608638 4.353067 2.863019 0.000000 11 O 2.392454 2.319258 2.956296 3.566799 3.731027 12 O 1.226644 4.414787 5.518423 4.207323 4.212542 13 O 1.221394 5.180512 5.387727 2.893420 2.836621 14 H 2.870679 2.025740 3.371966 2.820718 4.501237 15 H 4.593138 2.753176 2.036148 2.628191 4.635495 16 H 4.323844 4.601218 2.622857 2.026362 2.733387 17 H 3.467348 4.399681 2.770515 3.362255 2.012373 18 H 2.033214 4.340872 4.220923 4.116627 2.785383 19 H 4.245111 0.980514 3.716099 4.875571 6.028385 20 H 5.385969 3.708744 0.980318 3.771901 4.430179 21 H 4.040325 4.439048 3.761589 0.979328 3.765084 22 H 3.098728 6.004866 4.880118 3.753654 0.980345 23 H 1.844871 5.050099 6.285122 4.609640 4.777157 11 12 13 14 15 11 O 0.000000 12 O 2.753615 0.000000 13 O 3.440372 2.084826 0.000000 14 H 2.092460 3.131899 3.455191 0.000000 15 H 3.396201 5.284162 4.904810 2.463463 0.000000 16 H 3.854578 5.427587 4.312053 3.864077 2.548801 17 H 2.734525 4.476507 3.930522 4.036131 3.836551 18 H 2.028066 2.629755 2.960500 3.759314 4.910812 19 H 2.470413 4.075185 5.196964 2.195715 3.596624 20 H 3.805167 6.237089 5.824451 4.085495 2.260301 21 H 4.139684 4.939721 3.753781 3.008070 2.276017 22 H 3.905887 4.182132 3.065569 5.016716 5.398261 23 H 3.585579 0.880380 2.260759 3.623359 5.854225 16 17 18 19 20 16 H 0.000000 17 H 2.435372 0.000000 18 H 4.284027 2.355202 0.000000 19 H 5.364209 4.951583 4.414602 0.000000 20 H 2.290766 2.982006 4.833398 4.647373 0.000000 21 H 2.258796 4.065179 4.978633 5.016579 3.754518 22 H 3.605153 2.234870 2.463427 6.333307 5.039631 23 H 6.040376 5.265282 3.449788 4.639381 6.982126 21 22 23 21 H 0.000000 22 H 4.685117 0.000000 23 H 5.297133 4.760468 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227133 1.030605 0.310606 2 6 0 1.769359 -0.416763 0.422046 3 6 0 0.595905 -1.435264 0.412628 4 6 0 -0.358859 -1.189473 -0.790650 5 6 0 -0.808980 0.303898 -0.884611 6 6 0 -1.850363 0.781114 0.015532 7 8 0 2.289566 1.965677 0.163748 8 8 0 2.657745 -0.685121 -0.662784 9 8 0 -0.122180 -1.363036 1.643809 10 8 0 -1.457400 -2.099762 -0.779267 11 8 0 0.354942 1.161118 -0.830672 12 8 0 -2.123717 1.976442 0.049039 13 8 0 -2.486840 0.050015 0.758630 14 1 0 0.698494 1.303505 1.228475 15 1 0 2.349375 -0.521347 1.343203 16 1 0 1.004585 -2.448292 0.355879 17 1 0 0.198911 -1.426009 -1.702486 18 1 0 -1.220285 0.444400 -1.888040 19 1 0 1.855796 2.844925 0.176885 20 1 0 2.940030 -1.616356 -0.543869 21 1 0 0.548247 -1.484738 2.347230 22 1 0 -1.986464 -1.875634 -1.573581 23 1 0 -2.730791 2.292177 0.602971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0708082 0.7556496 0.5628387 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 940.4121555356 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.106633477 A.U. after 14 cycles Convg = 0.8178D-08 -V/T = 2.0079 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19597 -19.16222 -19.15953 -19.15450 -19.14974 Alpha occ. eigenvalues -- -19.14659 -19.10525 -10.30590 -10.29704 -10.25932 Alpha occ. eigenvalues -- -10.25289 -10.25146 -10.25062 -1.16372 -1.06612 Alpha occ. eigenvalues -- -1.03198 -1.02331 -1.01256 -1.00329 -0.99424 Alpha occ. eigenvalues -- -0.78469 -0.77020 -0.71912 -0.66670 -0.63333 Alpha occ. eigenvalues -- -0.58772 -0.54247 -0.53543 -0.52701 -0.52345 Alpha occ. eigenvalues -- -0.49797 -0.48456 -0.47054 -0.46618 -0.44061 Alpha occ. eigenvalues -- -0.43166 -0.42601 -0.40435 -0.38677 -0.37815 Alpha occ. eigenvalues -- -0.36651 -0.35594 -0.33067 -0.32513 -0.30301 Alpha occ. eigenvalues -- -0.29847 -0.28894 -0.27441 -0.26948 -0.26016 Alpha occ. eigenvalues -- -0.23680 Alpha virt. eigenvalues -- 0.01203 0.04096 0.05111 0.06864 0.07879 Alpha virt. eigenvalues -- 0.09072 0.12215 0.13524 0.14371 0.15861 Alpha virt. eigenvalues -- 0.16331 0.16852 0.18081 0.19843 0.20650 Alpha virt. eigenvalues -- 0.21542 0.23838 0.25916 0.28233 0.29076 Alpha virt. eigenvalues -- 0.30194 0.32521 0.37402 0.41198 0.49725 Alpha virt. eigenvalues -- 0.53407 0.55755 0.56452 0.58020 0.58612 Alpha virt. eigenvalues -- 0.59535 0.60560 0.62137 0.63286 0.65079 Alpha virt. eigenvalues -- 0.66214 0.67563 0.69790 0.71192 0.71980 Alpha virt. eigenvalues -- 0.74335 0.77325 0.80178 0.81247 0.82185 Alpha virt. eigenvalues -- 0.83867 0.85427 0.85623 0.86560 0.87258 Alpha virt. eigenvalues -- 0.88232 0.89462 0.90174 0.92476 0.93359 Alpha virt. eigenvalues -- 0.93979 0.95391 0.97933 0.99044 1.00118 Alpha virt. eigenvalues -- 1.00740 1.02437 1.02824 1.03752 1.09791 Alpha virt. eigenvalues -- 1.10759 1.13932 1.15048 1.17549 1.19827 Alpha virt. eigenvalues -- 1.22170 1.23648 1.25598 1.27796 1.30416 Alpha virt. eigenvalues -- 1.32426 1.34349 1.36848 1.37630 1.40760 Alpha virt. eigenvalues -- 1.44340 1.46543 1.48522 1.51275 1.55456 Alpha virt. eigenvalues -- 1.56930 1.60835 1.64228 1.66464 1.67792 Alpha virt. eigenvalues -- 1.68954 1.70216 1.72199 1.75419 1.76966 Alpha virt. eigenvalues -- 1.79032 1.79473 1.80485 1.81892 1.82864 Alpha virt. eigenvalues -- 1.83915 1.84792 1.87339 1.89707 1.92180 Alpha virt. eigenvalues -- 1.92924 1.95294 1.96593 1.98876 2.03183 Alpha virt. eigenvalues -- 2.04736 2.06660 2.07650 2.11172 2.12585 Alpha virt. eigenvalues -- 2.14354 2.14991 2.15828 2.19563 2.20766 Alpha virt. eigenvalues -- 2.23516 2.28799 2.28953 2.30911 2.33555 Alpha virt. eigenvalues -- 2.36108 2.40324 2.42458 2.46561 2.47388 Alpha virt. eigenvalues -- 2.48693 2.51140 2.54365 2.58255 2.59758 Alpha virt. eigenvalues -- 2.64073 2.64861 2.68421 2.71916 2.76256 Alpha virt. eigenvalues -- 2.77055 2.82051 2.89998 2.91734 2.92479 Alpha virt. eigenvalues -- 2.95449 2.97289 3.01795 3.07634 3.13283 Alpha virt. eigenvalues -- 3.20997 3.68980 3.80678 3.82258 3.90279 Alpha virt. eigenvalues -- 3.99147 4.08029 4.20037 4.28369 4.38383 Alpha virt. eigenvalues -- 4.45876 4.61985 4.66337 4.78843 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.364619 2 C 0.079172 3 C 0.074907 4 C 0.156248 5 C 0.013659 6 C 0.525432 7 O -0.609725 8 O -0.610353 9 O -0.596546 10 O -0.604364 11 O -0.505888 12 O -0.477338 13 O -0.467715 14 H 0.125485 15 H 0.122182 16 H 0.121709 17 H 0.146521 18 H 0.161771 19 H 0.401574 20 H 0.391407 21 H 0.385963 22 H 0.387661 23 H 0.413618 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.490103 2 C 0.201354 3 C 0.196616 4 C 0.302770 5 C 0.175431 6 C 0.525432 7 O -0.208151 8 O -0.218946 9 O -0.210584 10 O -0.216703 11 O -0.505888 12 O -0.063720 13 O -0.467715 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2124.6552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3207 Y= 0.9594 Z= 0.1664 Tot= 1.0252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.143378507 RMS 0.018867775 Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00452 0.00481 0.01167 0.01326 0.01333 Eigenvalues --- 0.01336 0.01338 0.01389 0.01933 0.02733 Eigenvalues --- 0.03221 0.03985 0.04245 0.04541 0.04743 Eigenvalues --- 0.04943 0.05089 0.05577 0.05966 0.06530 Eigenvalues --- 0.06707 0.07027 0.07266 0.08317 0.09263 Eigenvalues --- 0.10539 0.11416 0.14923 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16734 0.17717 Eigenvalues --- 0.19100 0.19850 0.20662 0.25000 0.25000 Eigenvalues --- 0.25661 0.26617 0.26729 0.27318 0.34268 Eigenvalues --- 0.34374 0.34376 0.34404 0.34409 0.37296 Eigenvalues --- 0.37359 0.38028 0.41333 0.41406 0.41463 Eigenvalues --- 0.42024 0.51285 0.51318 0.51323 0.51515 Eigenvalues --- 0.76837 0.92499 0.947681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=9.909D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.829D-01. Angle between NR and scaled steps= 50.58 degrees. Angle between quadratic step and forces= 27.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03811570 RMS(Int)= 0.00123973 Iteration 2 RMS(Cart)= 0.00190824 RMS(Int)= 0.00007380 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00007369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92835 -0.01511 0.00000 -0.03300 -0.03298 2.89537 R2 2.68892 -0.01955 0.00000 -0.03242 -0.03242 2.65650 R3 2.72558 -0.01278 0.00000 -0.02313 -0.02310 2.70247 R4 2.06700 0.00459 0.00000 0.00871 0.00871 2.07571 R5 2.93634 -0.00720 0.00000 -0.01492 -0.01493 2.92140 R6 2.69781 -0.00019 0.00000 -0.00031 -0.00031 2.69750 R7 2.06654 0.00571 0.00000 0.01084 0.01084 2.07738 R8 2.93964 -0.01745 0.00000 -0.03724 -0.03726 2.90238 R9 2.69686 0.00028 0.00000 0.00047 0.00047 2.69733 R10 2.06704 0.00591 0.00000 0.01122 0.01122 2.07826 R11 2.95281 -0.00545 0.00000 -0.01208 -0.01210 2.94071 R12 2.69612 -0.00290 0.00000 -0.00485 -0.00485 2.69127 R13 2.06880 0.00200 0.00000 0.00381 0.00381 2.07261 R14 2.75309 0.04487 0.00000 0.08063 0.08063 2.83372 R15 2.73355 -0.00984 0.00000 -0.01800 -0.01798 2.71556 R16 2.06645 0.00529 0.00000 0.01003 0.01003 2.07648 R17 2.31802 0.14338 0.00000 0.12942 0.12942 2.44744 R18 2.30810 0.01770 0.00000 0.01566 0.01566 2.32376 R19 1.85290 -0.00874 0.00000 -0.01256 -0.01256 1.84034 R20 1.85253 -0.00927 0.00000 -0.01332 -0.01332 1.83921 R21 1.85066 -0.00772 0.00000 -0.01105 -0.01105 1.83961 R22 1.85258 -0.00960 0.00000 -0.01380 -0.01380 1.83879 R23 1.66368 0.11540 0.00000 0.12131 0.12131 1.78499 A1 1.93901 -0.00711 0.00000 -0.02004 -0.02005 1.91897 A2 1.93159 0.00586 0.00000 0.01296 0.01290 1.94450 A3 1.91963 -0.00298 0.00000 -0.00908 -0.00899 1.91064 A4 1.88639 -0.00337 0.00000 -0.01103 -0.01102 1.87538 A5 1.85825 0.00878 0.00000 0.03029 0.03029 1.88854 A6 1.92748 -0.00117 0.00000 -0.00275 -0.00271 1.92477 A7 1.92574 -0.00089 0.00000 -0.00273 -0.00268 1.92306 A8 1.91630 -0.00608 0.00000 -0.01722 -0.01719 1.89911 A9 1.91292 0.00052 0.00000 -0.00282 -0.00283 1.91009 A10 1.91998 0.00569 0.00000 0.01544 0.01539 1.93537 A11 1.92087 -0.00333 0.00000 -0.01044 -0.01057 1.91030 A12 1.86717 0.00419 0.00000 0.01821 0.01821 1.88538 A13 1.94403 -0.00345 0.00000 -0.01024 -0.01030 1.93374 A14 1.91940 0.00316 0.00000 0.00873 0.00867 1.92807 A15 1.90203 -0.00021 0.00000 -0.00185 -0.00200 1.90002 A16 1.92889 -0.00239 0.00000 -0.00714 -0.00710 1.92179 A17 1.91295 -0.00077 0.00000 -0.00700 -0.00702 1.90593 A18 1.85420 0.00403 0.00000 0.01885 0.01882 1.87302 A19 1.95447 0.00261 0.00000 0.00779 0.00779 1.96226 A20 1.94507 -0.00913 0.00000 -0.02550 -0.02549 1.91959 A21 1.87279 -0.00091 0.00000 -0.00809 -0.00801 1.86478 A22 1.96975 0.00648 0.00000 0.01806 0.01811 1.98786 A23 1.87882 -0.00531 0.00000 -0.01747 -0.01756 1.86126 A24 1.83494 0.00621 0.00000 0.02506 0.02503 1.85997 A25 2.07352 -0.00287 0.00000 -0.00530 -0.00532 2.06820 A26 1.90957 0.00098 0.00000 0.00241 0.00243 1.91200 A27 1.86119 0.00152 0.00000 0.00405 0.00406 1.86525 A28 1.93692 0.00227 0.00000 0.00559 0.00560 1.94252 A29 1.82969 0.00243 0.00000 0.00889 0.00891 1.83860 A30 1.83457 -0.00472 0.00000 -0.01754 -0.01754 1.81702 A31 2.08906 -0.04304 0.00000 -0.09942 -0.09945 1.98961 A32 2.15595 -0.00068 0.00000 -0.00158 -0.00160 2.15435 A33 2.03818 0.04372 0.00000 0.10100 0.10097 2.13915 A34 1.83132 0.00276 0.00000 0.00805 0.00805 1.83937 A35 1.83960 0.00458 0.00000 0.01336 0.01336 1.85296 A36 1.84305 0.00414 0.00000 0.01207 0.01207 1.85512 A37 1.83714 0.00678 0.00000 0.01976 0.01976 1.85690 A38 2.05156 -0.00810 0.00000 -0.02297 -0.02291 2.02865 A39 2.11804 -0.03502 0.00000 -0.10214 -0.10214 2.01589 D1 -3.02519 -0.00036 0.00000 -0.00066 -0.00064 -3.02583 D2 -0.90614 0.00219 0.00000 0.00558 0.00562 -0.90052 D3 1.14004 0.00402 0.00000 0.01593 0.01599 1.15602 D4 -0.92947 -0.00540 0.00000 -0.01915 -0.01919 -0.94866 D5 1.18958 -0.00285 0.00000 -0.01291 -0.01293 1.17665 D6 -3.04743 -0.00102 0.00000 -0.00256 -0.00256 -3.04999 D7 1.20506 -0.00497 0.00000 -0.02009 -0.02013 1.18493 D8 -2.95908 -0.00242 0.00000 -0.01385 -0.01387 -2.97295 D9 -0.91290 -0.00059 0.00000 -0.00350 -0.00350 -0.91641 D10 -3.06251 0.00021 0.00000 -0.00376 -0.00357 -3.06608 D11 1.09833 -0.00043 0.00000 -0.00016 -0.00027 1.09806 D12 -0.97262 -0.00201 0.00000 -0.00742 -0.00750 -0.98012 D13 1.02231 0.00301 0.00000 0.01076 0.01084 1.03315 D14 -3.13395 -0.00433 0.00000 -0.01311 -0.01310 3.13614 D15 -1.10762 0.00362 0.00000 0.01535 0.01536 -1.09226 D16 0.89713 -0.00137 0.00000 -0.00009 -0.00017 0.89697 D17 -1.24745 0.00182 0.00000 0.00991 0.00989 -1.23757 D18 3.00976 -0.00468 0.00000 -0.01659 -0.01663 2.99313 D19 -1.21973 0.00308 0.00000 0.01309 0.01304 -1.20668 D20 2.91887 0.00628 0.00000 0.02309 0.02310 2.94197 D21 0.89290 -0.00022 0.00000 -0.00341 -0.00342 0.88948 D22 3.01036 -0.00347 0.00000 -0.01220 -0.01219 2.99817 D23 0.86577 -0.00028 0.00000 -0.00220 -0.00213 0.86364 D24 -1.16020 -0.00678 0.00000 -0.02870 -0.02865 -1.18885 D25 -3.11480 0.00016 0.00000 -0.00028 -0.00031 -3.11511 D26 -0.99230 -0.00122 0.00000 -0.00487 -0.00501 -0.99731 D27 1.09382 0.00043 0.00000 0.00196 0.00214 1.09595 D28 -0.88767 0.00122 0.00000 0.00184 0.00183 -0.88584 D29 -3.11279 -0.00220 0.00000 -0.00808 -0.00802 -3.12082 D30 1.17037 -0.00433 0.00000 -0.02006 -0.02012 1.15025 D31 1.25147 0.00119 0.00000 0.00087 0.00088 1.25235 D32 -0.97365 -0.00223 0.00000 -0.00905 -0.00897 -0.98262 D33 -2.97367 -0.00437 0.00000 -0.02103 -0.02107 -2.99474 D34 -2.99390 0.00424 0.00000 0.01544 0.01542 -2.97848 D35 1.06416 0.00081 0.00000 0.00553 0.00557 1.06973 D36 -0.93586 -0.00132 0.00000 -0.00645 -0.00653 -0.94238 D37 -0.94294 -0.00310 0.00000 -0.01134 -0.01143 -0.95437 D38 -3.09641 0.00073 0.00000 0.00051 0.00051 -3.09590 D39 1.11290 0.00057 0.00000 0.00166 0.00175 1.11465 D40 -1.36279 0.00148 0.00000 0.00289 0.00289 -1.35990 D41 0.88560 0.00317 0.00000 0.00863 0.00863 0.89423 D42 2.86117 -0.00106 0.00000 -0.00853 -0.00853 2.85264 D43 0.84905 -0.00346 0.00000 -0.01055 -0.01048 0.83858 D44 3.09744 -0.00177 0.00000 -0.00480 -0.00473 3.09271 D45 -1.21017 -0.00601 0.00000 -0.02196 -0.02190 -1.23207 D46 2.86595 0.00441 0.00000 0.01919 0.01913 2.88508 D47 -1.16885 0.00610 0.00000 0.02493 0.02488 -1.14397 D48 0.80672 0.00187 0.00000 0.00777 0.00771 0.81444 D49 -3.12721 0.00116 0.00000 0.00433 0.00437 -3.12284 D50 0.93915 -0.00010 0.00000 0.00016 0.00042 0.93957 D51 -1.10386 -0.00087 0.00000 -0.00352 -0.00383 -1.10768 D52 3.01590 -0.00046 0.00000 -0.00235 -0.00245 3.01345 D53 -0.12631 -0.00310 0.00000 -0.01540 -0.01531 -0.14162 D54 0.78017 -0.00153 0.00000 -0.00660 -0.00669 0.77348 D55 -2.36203 -0.00417 0.00000 -0.01965 -0.01955 -2.38158 D56 -1.19169 0.00164 0.00000 0.00655 0.00646 -1.18523 D57 1.94930 -0.00099 0.00000 -0.00649 -0.00640 1.94289 D58 -0.98554 0.00145 0.00000 0.00276 0.00280 -0.98274 D59 1.33604 0.00029 0.00000 0.00229 0.00234 1.33839 D60 -2.97837 0.00164 0.00000 0.00589 0.00589 -2.97248 D61 -3.10692 -0.00217 0.00000 -0.01028 -0.01056 -3.11747 D62 0.03524 0.00031 0.00000 0.00194 0.00221 0.03746 Item Value Threshold Converged? Maximum Force 0.143379 0.002500 NO RMS Force 0.018868 0.001667 NO Maximum Displacement 0.165924 0.010000 NO RMS Displacement 0.037793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532162 0.000000 3 C 2.524261 1.545940 0.000000 4 C 2.901099 2.536682 1.535875 0.000000 5 C 2.434528 2.949848 2.569896 1.556159 0.000000 6 C 3.099026 3.838603 3.336932 2.626235 1.499541 7 O 1.405761 2.406943 3.760119 4.167647 3.619620 8 O 2.407402 1.427455 2.449736 3.039282 3.577022 9 O 3.036843 2.443507 1.427366 2.429781 3.086227 10 O 4.221432 3.789475 2.425330 1.424159 2.499067 11 O 1.430087 2.447950 2.884802 2.446063 1.437013 12 O 3.461309 4.581740 4.418716 3.761111 2.346399 13 O 3.880203 4.314027 3.464003 2.944264 2.406811 14 H 1.098418 2.162414 2.821330 3.322568 2.735508 15 H 2.162669 1.099303 2.174926 3.481440 3.923063 16 H 3.466551 2.167670 1.099766 2.163208 3.507514 17 H 3.278541 2.779215 2.130272 1.096779 2.145270 18 H 3.307237 3.845377 3.469863 2.149780 1.098825 19 H 1.910791 3.230389 4.429062 4.652915 3.793398 20 H 3.239563 1.938693 2.560428 3.323203 4.198590 21 H 3.301497 2.535442 1.940253 3.257587 3.914928 22 H 4.701291 4.467953 3.254813 1.938353 2.598646 23 H 4.187175 5.299174 5.075683 4.514987 3.206621 6 7 8 9 10 6 C 0.000000 7 O 4.295355 0.000000 8 O 4.794968 2.732146 0.000000 9 O 3.185756 4.332701 3.685927 0.000000 10 O 3.041723 5.546417 4.324374 2.813221 0.000000 11 O 2.424669 2.286285 2.922230 3.563275 3.726126 12 O 1.295129 4.349091 5.486685 4.264962 4.294481 13 O 1.229680 5.181233 5.410183 2.893406 2.864528 14 H 2.835161 2.036548 3.349638 2.779959 4.437276 15 H 4.585068 2.714760 2.053578 2.622126 4.586813 16 H 4.341931 4.552451 2.631302 2.044827 2.686902 17 H 3.493736 4.313366 2.723681 3.343444 2.030268 18 H 2.080399 4.289896 4.177804 4.102747 2.811275 19 H 4.240393 0.973865 3.643692 4.848162 5.982528 20 H 5.403471 3.636056 0.973268 3.805955 4.409921 21 H 4.018335 4.416282 3.792796 0.973479 3.709145 22 H 3.136835 5.968881 4.864831 3.702498 0.973044 23 H 1.903415 5.043355 6.309477 4.687593 4.882981 11 12 13 14 15 11 O 0.000000 12 O 2.723777 0.000000 13 O 3.481687 2.214470 0.000000 14 H 2.083422 3.104401 3.436841 0.000000 15 H 3.384205 5.279070 4.910641 2.442686 0.000000 16 H 3.847600 5.477047 4.342405 3.835923 2.548598 17 H 2.699566 4.488222 3.967197 3.972257 3.795353 18 H 2.010520 2.635953 3.009464 3.720524 4.884113 19 H 2.440734 4.003066 5.209787 2.215530 3.556684 20 H 3.773379 6.228460 5.862077 4.067939 2.286681 21 H 4.140645 4.983950 3.738820 2.977777 2.287376 22 H 3.923874 4.270283 3.085120 4.970759 5.363250 23 H 3.618709 0.944575 2.371075 3.635537 5.888756 16 17 18 19 20 16 H 0.000000 17 H 2.409713 0.000000 18 H 4.267919 2.342176 0.000000 19 H 5.323397 4.873767 4.372618 0.000000 20 H 2.317679 2.940957 4.794400 4.572188 0.000000 21 H 2.285394 4.047538 4.963636 4.997986 3.811740 22 H 3.558416 2.268471 2.516818 6.314623 5.024645 23 H 6.127474 5.325051 3.506360 4.626817 7.028496 21 22 23 21 H 0.000000 22 H 4.628906 0.000000 23 H 5.359150 4.868948 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188628 1.025764 0.329493 2 6 0 1.760640 -0.392215 0.427763 3 6 0 0.616857 -1.431883 0.399804 4 6 0 -0.315028 -1.185318 -0.795900 5 6 0 -0.792114 0.293411 -0.881806 6 6 0 -1.884270 0.747556 0.039915 7 8 0 2.234090 1.956957 0.202794 8 8 0 2.664203 -0.600274 -0.657554 9 8 0 -0.126018 -1.389637 1.617887 10 8 0 -1.376683 -2.134567 -0.789421 11 8 0 0.344641 1.170029 -0.815942 12 8 0 -2.109845 2.022308 0.001421 13 8 0 -2.524084 -0.016351 0.760468 14 1 0 0.630006 1.259557 1.245902 15 1 0 2.325653 -0.494659 1.365170 16 1 0 1.052923 -2.438108 0.317070 17 1 0 0.272210 -1.379044 -1.701739 18 1 0 -1.187010 0.442662 -1.896300 19 1 0 1.804773 2.830973 0.216754 20 1 0 2.984156 -1.515472 -0.572153 21 1 0 0.520135 -1.509298 2.336098 22 1 0 -1.921298 -1.942802 -1.572642 23 1 0 -2.780255 2.334600 0.588997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0666762 0.7633177 0.5644878 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 940.4038052873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.143057651 A.U. after 13 cycles Convg = 0.6033D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.045854905 RMS 0.006653532 Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00453 0.00483 0.01169 0.01326 0.01333 Eigenvalues --- 0.01336 0.01338 0.01389 0.01990 0.02734 Eigenvalues --- 0.03292 0.03985 0.04280 0.04565 0.04779 Eigenvalues --- 0.04966 0.05212 0.05604 0.06005 0.06565 Eigenvalues --- 0.06648 0.06986 0.07174 0.08327 0.09214 Eigenvalues --- 0.10518 0.11330 0.14784 0.15347 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16671 0.17834 Eigenvalues --- 0.19023 0.19837 0.20629 0.24274 0.25623 Eigenvalues --- 0.26451 0.26708 0.27117 0.28577 0.34258 Eigenvalues --- 0.34341 0.34377 0.34400 0.34443 0.36560 Eigenvalues --- 0.37311 0.38041 0.41329 0.41402 0.41443 Eigenvalues --- 0.41930 0.51262 0.51304 0.51322 0.51505 Eigenvalues --- 0.71057 0.84690 1.015291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.50273 -0.50273 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.04477493 RMS(Int)= 0.00154153 Iteration 2 RMS(Cart)= 0.00156137 RMS(Int)= 0.00019796 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00019794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019794 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89537 -0.00445 -0.00928 0.00030 -0.00913 2.88624 R2 2.65650 -0.00813 -0.00912 -0.00480 -0.01392 2.64258 R3 2.70247 -0.00402 -0.00650 -0.00151 -0.00795 2.69452 R4 2.07571 0.00270 0.00245 0.00330 0.00575 2.08146 R5 2.92140 -0.00255 -0.00420 -0.00254 -0.00682 2.91458 R6 2.69750 -0.00177 -0.00009 -0.00350 -0.00358 2.69391 R7 2.07738 0.00237 0.00305 0.00166 0.00471 2.08209 R8 2.90238 -0.00646 -0.01049 -0.00256 -0.01310 2.88929 R9 2.69733 -0.00168 0.00013 -0.00357 -0.00344 2.69389 R10 2.07826 0.00238 0.00316 0.00155 0.00471 2.08296 R11 2.94071 -0.00266 -0.00340 -0.00328 -0.00654 2.93417 R12 2.69127 -0.00278 -0.00137 -0.00392 -0.00529 2.68598 R13 2.07261 0.00131 0.00107 0.00176 0.00283 2.07544 R14 2.83372 0.01999 0.02269 0.01527 0.03796 2.87168 R15 2.71556 -0.00539 -0.00506 -0.00451 -0.00950 2.70606 R16 2.07648 0.00097 0.00282 -0.00146 0.00136 2.07784 R17 2.44744 0.04585 0.03642 0.00458 0.04100 2.48844 R18 2.32376 -0.02222 0.00441 -0.02419 -0.01978 2.30397 R19 1.84034 -0.00274 -0.00354 -0.00033 -0.00387 1.83647 R20 1.83921 -0.00281 -0.00375 -0.00019 -0.00394 1.83527 R21 1.83961 -0.00249 -0.00311 -0.00041 -0.00352 1.83609 R22 1.83879 -0.00303 -0.00388 -0.00040 -0.00428 1.83451 R23 1.78499 0.02806 0.03414 -0.00546 0.02868 1.81367 A1 1.91897 -0.00314 -0.00564 0.00192 -0.00347 1.91550 A2 1.94450 0.00197 0.00363 -0.00684 -0.00381 1.94069 A3 1.91064 -0.00184 -0.00253 -0.01136 -0.01401 1.89663 A4 1.87538 -0.00092 -0.00310 0.00713 0.00415 1.87953 A5 1.88854 0.00504 0.00852 0.02839 0.03692 1.92546 A6 1.92477 -0.00099 -0.00076 -0.01774 -0.01858 1.90619 A7 1.92306 -0.00064 -0.00076 -0.01818 -0.01952 1.90354 A8 1.89911 -0.00252 -0.00484 0.00132 -0.00342 1.89569 A9 1.91009 -0.00040 -0.00080 -0.01371 -0.01448 1.89562 A10 1.93537 0.00230 0.00433 0.00292 0.00731 1.94268 A11 1.91030 -0.00165 -0.00297 -0.00163 -0.00504 1.90526 A12 1.88538 0.00295 0.00512 0.02996 0.03501 1.92039 A13 1.93374 -0.00199 -0.00290 -0.02053 -0.02391 1.90982 A14 1.92807 0.00113 0.00244 -0.00148 0.00087 1.92894 A15 1.90002 -0.00006 -0.00056 0.00380 0.00274 1.90276 A16 1.92179 -0.00100 -0.00200 0.00028 -0.00179 1.92001 A17 1.90593 -0.00100 -0.00198 -0.01452 -0.01643 1.88950 A18 1.87302 0.00306 0.00529 0.03404 0.03926 1.91228 A19 1.96226 0.00185 0.00219 -0.00192 -0.00021 1.96205 A20 1.91959 -0.00441 -0.00717 -0.00188 -0.00887 1.91072 A21 1.86478 -0.00134 -0.00225 -0.02171 -0.02421 1.84057 A22 1.98786 0.00268 0.00510 0.01304 0.01826 2.00612 A23 1.86126 -0.00329 -0.00494 -0.02605 -0.03141 1.82986 A24 1.85997 0.00451 0.00704 0.03761 0.04478 1.90475 A25 2.06820 -0.00231 -0.00150 -0.00247 -0.00397 2.06423 A26 1.91200 0.00049 0.00068 -0.00352 -0.00290 1.90911 A27 1.86525 0.00166 0.00114 0.00826 0.00943 1.87468 A28 1.94252 0.00198 0.00158 0.00834 0.00995 1.95247 A29 1.83860 0.00056 0.00251 -0.00230 0.00021 1.83881 A30 1.81702 -0.00249 -0.00494 -0.00930 -0.01419 1.80283 A31 1.98961 -0.01578 -0.02798 -0.00981 -0.03822 1.95138 A32 2.15435 0.01173 -0.00045 0.04000 0.03909 2.19344 A33 2.13915 0.00403 0.02841 -0.03078 -0.00278 2.13637 A34 1.83937 0.00346 0.00226 0.01373 0.01599 1.85536 A35 1.85296 0.00282 0.00376 0.00745 0.01121 1.86417 A36 1.85512 0.00250 0.00340 0.00648 0.00988 1.86500 A37 1.85690 0.00424 0.00556 0.01135 0.01691 1.87381 A38 2.02865 -0.00289 -0.00645 -0.01081 -0.01736 2.01130 A39 2.01589 -0.02468 -0.02874 -0.07329 -0.10203 1.91386 D1 -3.02583 -0.00054 -0.00018 -0.05743 -0.05758 -3.08341 D2 -0.90052 0.00028 0.00158 -0.06440 -0.06280 -0.96332 D3 1.15602 0.00215 0.00450 -0.03538 -0.03095 1.12507 D4 -0.94866 -0.00249 -0.00540 -0.05163 -0.05706 -1.00572 D5 1.17665 -0.00166 -0.00364 -0.05860 -0.06227 1.11438 D6 -3.04999 0.00021 -0.00072 -0.02957 -0.03043 -3.08042 D7 1.18493 -0.00369 -0.00566 -0.08639 -0.09205 1.09288 D8 -2.97295 -0.00286 -0.00390 -0.09336 -0.09727 -3.07022 D9 -0.91641 -0.00100 -0.00099 -0.06434 -0.06542 -0.98183 D10 -3.06608 -0.00042 -0.00100 -0.03335 -0.03451 -3.10058 D11 1.09806 -0.00039 -0.00008 -0.03056 -0.03038 1.06768 D12 -0.98012 -0.00145 -0.00211 -0.02888 -0.03110 -1.01121 D13 1.03315 0.00130 0.00305 0.02254 0.02548 1.05863 D14 3.13614 -0.00197 -0.00369 0.02539 0.02160 -3.12544 D15 -1.09226 0.00299 0.00432 0.05384 0.05797 -1.03430 D16 0.89697 -0.00040 -0.00005 0.05261 0.05225 0.94922 D17 -1.23757 0.00145 0.00278 0.06726 0.06987 -1.16770 D18 2.99313 -0.00289 -0.00468 0.02448 0.01957 3.01270 D19 -1.20668 0.00168 0.00367 0.06105 0.06462 -1.14206 D20 2.94197 0.00353 0.00650 0.07570 0.08224 3.02421 D21 0.88948 -0.00081 -0.00096 0.03293 0.03194 0.92142 D22 2.99817 -0.00234 -0.00343 0.02327 0.01972 3.01790 D23 0.86364 -0.00049 -0.00060 0.03793 0.03734 0.90098 D24 -1.18885 -0.00483 -0.00806 -0.00485 -0.01296 -1.20181 D25 -3.11511 0.00005 -0.00009 -0.00206 -0.00190 -3.11701 D26 -0.99731 -0.00094 -0.00141 -0.02195 -0.02377 -1.02109 D27 1.09595 0.00026 0.00060 -0.00340 -0.00264 1.09332 D28 -0.88584 0.00041 0.00051 -0.03903 -0.03850 -0.92434 D29 -3.12082 -0.00106 -0.00226 -0.05343 -0.05556 3.10681 D30 1.15025 -0.00340 -0.00566 -0.08497 -0.09056 1.05969 D31 1.25235 -0.00018 0.00025 -0.05460 -0.05438 1.19797 D32 -0.98262 -0.00165 -0.00252 -0.06900 -0.07144 -1.05406 D33 -2.99474 -0.00399 -0.00593 -0.10054 -0.10644 -3.10118 D34 -2.97848 0.00235 0.00434 -0.02172 -0.01760 -2.99608 D35 1.06973 0.00088 0.00157 -0.03613 -0.03466 1.03507 D36 -0.94238 -0.00146 -0.00184 -0.06767 -0.06966 -1.01204 D37 -0.95437 -0.00215 -0.00322 -0.03890 -0.04243 -0.99680 D38 -3.09590 0.00027 0.00014 -0.01216 -0.01177 -3.10767 D39 1.11465 0.00023 0.00049 -0.01492 -0.01437 1.10029 D40 -1.35990 -0.00017 0.00081 0.00878 0.00967 -1.35023 D41 0.89423 0.00110 0.00243 0.01517 0.01766 0.91189 D42 2.85264 -0.00072 -0.00240 0.00689 0.00456 2.85719 D43 0.83858 -0.00244 -0.00295 0.01542 0.01258 0.85116 D44 3.09271 -0.00117 -0.00133 0.02181 0.02057 3.11328 D45 -1.23207 -0.00298 -0.00616 0.01353 0.00747 -1.22460 D46 2.88508 0.00247 0.00538 0.05208 0.05728 2.94236 D47 -1.14397 0.00374 0.00700 0.05847 0.06526 -1.07871 D48 0.81444 0.00193 0.00217 0.05019 0.05216 0.86660 D49 -3.12284 0.00076 0.00123 0.00244 0.00366 -3.11918 D50 0.93957 -0.00019 0.00012 -0.00375 -0.00315 0.93642 D51 -1.10768 -0.00059 -0.00108 -0.00358 -0.00514 -1.11282 D52 3.01345 -0.00061 -0.00069 -0.03730 -0.03787 2.97558 D53 -0.14162 -0.00264 -0.00431 -0.08664 -0.09112 -0.23274 D54 0.77348 -0.00116 -0.00188 -0.03819 -0.03988 0.73360 D55 -2.38158 -0.00319 -0.00550 -0.08753 -0.09314 -2.47472 D56 -1.18523 0.00054 0.00182 -0.02991 -0.02795 -1.21317 D57 1.94289 -0.00149 -0.00180 -0.07925 -0.08121 1.86169 D58 -0.98274 0.00096 0.00079 -0.00001 0.00086 -0.98188 D59 1.33839 -0.00011 0.00066 0.00065 0.00137 1.33976 D60 -2.97248 0.00009 0.00166 -0.00330 -0.00165 -2.97412 D61 -3.11747 -0.00187 -0.00297 -0.03677 -0.03926 3.12645 D62 0.03746 0.00007 0.00062 0.01147 0.01160 0.04906 Item Value Threshold Converged? Maximum Force 0.045855 0.002500 NO RMS Force 0.006654 0.001667 NO Maximum Displacement 0.173636 0.010000 NO RMS Displacement 0.045009 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527333 0.000000 3 C 2.500079 1.542331 0.000000 4 C 2.870491 2.506979 1.528944 0.000000 5 C 2.413495 2.932354 2.561090 1.552698 0.000000 6 C 3.100082 3.850917 3.333956 2.637295 1.519626 7 O 1.398394 2.394097 3.735789 4.142051 3.600274 8 O 2.398953 1.425558 2.451302 2.974830 3.515165 9 O 2.968259 2.439753 1.425546 2.421026 3.042997 10 O 4.197066 3.759840 2.409787 1.421359 2.508484 11 O 1.425880 2.437310 2.881316 2.436667 1.431985 12 O 3.423981 4.563604 4.403555 3.767399 2.351586 13 O 3.940605 4.407530 3.540670 3.002152 2.440641 14 H 1.101460 2.150110 2.737994 3.239011 2.671619 15 H 2.149604 1.101796 2.169882 3.458432 3.909000 16 H 3.451887 2.168373 1.102256 2.146800 3.494630 17 H 3.187219 2.679595 2.106879 1.098275 2.119145 18 H 3.284395 3.820977 3.467021 2.154436 1.099547 19 H 1.913889 3.224922 4.408905 4.629853 3.775581 20 H 3.234696 1.943232 2.582982 3.272616 4.150930 21 H 3.256535 2.558458 1.944096 3.251732 3.884826 22 H 4.691608 4.444892 3.246350 1.945800 2.625158 23 H 4.177320 5.292703 5.041238 4.494326 3.196233 6 7 8 9 10 6 C 0.000000 7 O 4.286749 0.000000 8 O 4.770274 2.748481 0.000000 9 O 3.130992 4.252216 3.690813 0.000000 10 O 3.070188 5.522319 4.249534 2.831868 0.000000 11 O 2.445590 2.280430 2.872049 3.515939 3.724132 12 O 1.316823 4.288450 5.428324 4.199199 4.341067 13 O 1.219211 5.222178 5.456294 2.952506 2.930483 14 H 2.782275 2.058767 3.343413 2.632379 4.358221 15 H 4.599502 2.677147 2.078974 2.630238 4.566722 16 H 4.333258 4.543117 2.651477 2.073542 2.640732 17 H 3.496526 4.226410 2.571852 3.328923 2.061512 18 H 2.098389 4.271457 4.097293 4.069867 2.828427 19 H 4.235747 0.971818 3.644073 4.769337 5.966247 20 H 5.394012 3.643459 0.971181 3.853407 4.342471 21 H 3.973225 4.354207 3.840296 0.971618 3.714146 22 H 3.180318 5.963322 4.786147 3.713898 0.970780 23 H 1.872269 5.024122 6.268479 4.594574 4.884743 11 12 13 14 15 11 O 0.000000 12 O 2.703655 0.000000 13 O 3.529207 2.222894 0.000000 14 H 2.068867 3.042040 3.444737 0.000000 15 H 3.370787 5.260176 5.021536 2.438936 0.000000 16 H 3.845969 5.462716 4.406924 3.765577 2.551268 17 H 2.632410 4.470397 4.019021 3.850441 3.706242 18 H 1.995930 2.645988 3.011169 3.663889 4.863769 19 H 2.433588 3.940568 5.245605 2.265362 3.535181 20 H 3.733448 6.188536 5.931850 4.063359 2.322401 21 H 4.113049 4.922170 3.800197 2.862238 2.323142 22 H 3.937350 4.340951 3.126697 4.909055 5.348224 23 H 3.621331 0.959752 2.296959 3.601095 5.885723 16 17 18 19 20 16 H 0.000000 17 H 2.395285 0.000000 18 H 4.260091 2.337606 0.000000 19 H 5.315468 4.788012 4.350684 0.000000 20 H 2.360806 2.808476 4.725302 4.569038 0.000000 21 H 2.319323 4.031358 4.940663 4.938306 3.902427 22 H 3.517948 2.318219 2.554750 6.316488 4.947131 23 H 6.088637 5.292600 3.499313 4.619385 6.999676 21 22 23 21 H 0.000000 22 H 4.630793 0.000000 23 H 5.273458 4.889984 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171946 1.022873 0.325786 2 6 0 1.772014 -0.377902 0.428233 3 6 0 0.630180 -1.414379 0.454971 4 6 0 -0.273932 -1.206361 -0.760340 5 6 0 -0.771735 0.259159 -0.884090 6 6 0 -1.898458 0.716007 0.027530 7 8 0 2.196228 1.969451 0.224094 8 8 0 2.634611 -0.586137 -0.687463 9 8 0 -0.129373 -1.290255 1.654909 10 8 0 -1.299925 -2.190027 -0.761637 11 8 0 0.349803 1.148017 -0.832468 12 8 0 -2.083885 2.018024 -0.038741 13 8 0 -2.612188 -0.012437 0.695688 14 1 0 0.563720 1.212467 1.224300 15 1 0 2.345313 -0.447077 1.366582 16 1 0 1.062356 -2.426586 0.394708 17 1 0 0.372117 -1.358880 -1.635308 18 1 0 -1.152742 0.391956 -1.906930 19 1 0 1.762808 2.838940 0.200270 20 1 0 2.982894 -1.489272 -0.608479 21 1 0 0.491825 -1.398829 2.394075 22 1 0 -1.841441 -2.042734 -1.553773 23 1 0 -2.809096 2.270555 0.536951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0703120 0.7657798 0.5680469 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 941.9701203366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.152548143 A.U. after 12 cycles Convg = 0.5790D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030372738 RMS 0.003719245 Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00481 0.00528 0.01120 0.01234 0.01327 Eigenvalues --- 0.01333 0.01338 0.01386 0.02038 0.02788 Eigenvalues --- 0.03393 0.03972 0.04280 0.04656 0.04891 Eigenvalues --- 0.05011 0.05558 0.05684 0.06063 0.06443 Eigenvalues --- 0.06710 0.06920 0.07072 0.08305 0.09095 Eigenvalues --- 0.10338 0.11003 0.14569 0.15121 0.16000 Eigenvalues --- 0.16000 0.16005 0.16038 0.16410 0.17971 Eigenvalues --- 0.18884 0.19767 0.20641 0.24670 0.25671 Eigenvalues --- 0.26539 0.26973 0.27205 0.28651 0.34209 Eigenvalues --- 0.34330 0.34377 0.34397 0.34460 0.35809 Eigenvalues --- 0.37322 0.38211 0.41362 0.41426 0.41478 Eigenvalues --- 0.41940 0.51287 0.51314 0.51350 0.51523 Eigenvalues --- 0.66451 0.83461 1.015721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.922 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.83578 -0.83578 Cosine: 0.922 > 0.500 Length: 1.084 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.08127916 RMS(Int)= 0.00640381 Iteration 2 RMS(Cart)= 0.00829251 RMS(Int)= 0.00025959 Iteration 3 RMS(Cart)= 0.00010930 RMS(Int)= 0.00024411 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88624 -0.00025 -0.00714 0.01130 0.00417 2.89041 R2 2.64258 -0.00550 -0.01090 -0.01295 -0.02385 2.61873 R3 2.69452 0.00018 -0.00622 0.00431 -0.00190 2.69262 R4 2.08146 0.00096 0.00450 0.00091 0.00541 2.08687 R5 2.91458 0.00105 -0.00534 0.01671 0.01144 2.92602 R6 2.69391 -0.00315 -0.00281 -0.01114 -0.01394 2.67997 R7 2.08209 0.00109 0.00369 0.00191 0.00560 2.08770 R8 2.88929 -0.00111 -0.01025 0.00816 -0.00210 2.88719 R9 2.69389 -0.00257 -0.00269 -0.00882 -0.01151 2.68238 R10 2.08296 0.00079 0.00368 0.00039 0.00407 2.08703 R11 2.93417 -0.00130 -0.00512 -0.00738 -0.01252 2.92166 R12 2.68598 -0.00426 -0.00414 -0.01445 -0.01859 2.66739 R13 2.07544 0.00088 0.00221 0.00253 0.00474 2.08018 R14 2.87168 0.00914 0.02972 0.01522 0.04493 2.91661 R15 2.70606 -0.00268 -0.00744 -0.00851 -0.01602 2.69004 R16 2.07784 -0.00005 0.00107 -0.00185 -0.00078 2.07706 R17 2.48844 0.03037 0.03210 0.03532 0.06742 2.55586 R18 2.30397 -0.01226 -0.01549 -0.01121 -0.02670 2.27727 R19 1.83647 -0.00084 -0.00303 -0.00025 -0.00328 1.83319 R20 1.83527 -0.00069 -0.00309 0.00033 -0.00275 1.83251 R21 1.83609 -0.00068 -0.00275 0.00005 -0.00270 1.83339 R22 1.83451 -0.00098 -0.00335 -0.00044 -0.00379 1.83072 R23 1.81367 0.01434 0.02245 0.01618 0.03864 1.85230 A1 1.91550 -0.00127 -0.00272 -0.00020 -0.00260 1.91290 A2 1.94069 0.00123 -0.00298 0.01049 0.00688 1.94757 A3 1.89663 -0.00099 -0.01097 -0.00921 -0.02040 1.87624 A4 1.87953 -0.00037 0.00325 0.00252 0.00586 1.88539 A5 1.92546 0.00197 0.02891 0.00139 0.03034 1.95580 A6 1.90619 -0.00052 -0.01454 -0.00483 -0.01954 1.88665 A7 1.90354 -0.00135 -0.01528 0.00618 -0.00976 1.89377 A8 1.89569 -0.00032 -0.00268 0.00901 0.00651 1.90219 A9 1.89562 -0.00003 -0.01133 -0.01122 -0.02263 1.87299 A10 1.94268 0.00138 0.00572 0.00965 0.01546 1.95814 A11 1.90526 -0.00004 -0.00395 0.00128 -0.00334 1.90191 A12 1.92039 0.00031 0.02741 -0.01523 0.01211 1.93250 A13 1.90982 -0.00056 -0.01872 0.01644 -0.00261 1.90721 A14 1.92894 0.00052 0.00068 -0.00068 -0.00021 1.92874 A15 1.90276 0.00030 0.00214 0.00923 0.01095 1.91371 A16 1.92001 -0.00059 -0.00140 -0.00352 -0.00498 1.91503 A17 1.88950 -0.00049 -0.01287 -0.00922 -0.02201 1.86749 A18 1.91228 0.00080 0.03074 -0.01228 0.01829 1.93057 A19 1.96205 0.00069 -0.00016 -0.00496 -0.00590 1.95615 A20 1.91072 -0.00180 -0.00694 -0.01061 -0.01726 1.89346 A21 1.84057 -0.00035 -0.01895 0.00838 -0.01079 1.82978 A22 2.00612 0.00062 0.01430 -0.00802 0.00636 2.01248 A23 1.82986 -0.00102 -0.02459 0.00510 -0.02010 1.80976 A24 1.90475 0.00193 0.03506 0.01334 0.04853 1.95328 A25 2.06423 -0.00280 -0.00311 -0.01863 -0.02157 2.04266 A26 1.90911 0.00078 -0.00227 -0.00353 -0.00624 1.90287 A27 1.87468 0.00142 0.00738 0.01249 0.01988 1.89456 A28 1.95247 0.00181 0.00779 0.01538 0.02343 1.97589 A29 1.83881 -0.00006 0.00017 -0.01488 -0.01475 1.82406 A30 1.80283 -0.00100 -0.01111 0.01316 0.00222 1.80505 A31 1.95138 -0.00626 -0.02993 -0.00621 -0.03682 1.91457 A32 2.19344 0.00316 0.03061 0.00174 0.03167 2.22511 A33 2.13637 0.00312 -0.00217 0.00985 0.00700 2.14337 A34 1.85536 0.00131 0.01252 0.00313 0.01565 1.87101 A35 1.86417 0.00148 0.00878 0.00624 0.01502 1.87919 A36 1.86500 0.00177 0.00773 0.01044 0.01817 1.88317 A37 1.87381 0.00212 0.01324 0.00824 0.02148 1.89529 A38 2.01130 -0.00126 -0.01359 -0.01041 -0.02447 1.98683 A39 1.91386 -0.01060 -0.07988 -0.03084 -0.11072 1.80314 D1 -3.08341 -0.00026 -0.04508 0.03640 -0.00863 -3.09204 D2 -0.96332 0.00041 -0.04917 0.05743 0.00826 -0.95506 D3 1.12507 0.00058 -0.02423 0.03781 0.01341 1.13848 D4 -1.00572 -0.00076 -0.04467 0.04597 0.00131 -1.00440 D5 1.11438 -0.00010 -0.04876 0.06699 0.01820 1.13258 D6 -3.08042 0.00007 -0.02382 0.04737 0.02335 -3.05707 D7 1.09288 -0.00129 -0.07207 0.04052 -0.03148 1.06140 D8 -3.07022 -0.00062 -0.07615 0.06155 -0.01459 -3.08481 D9 -0.98183 -0.00045 -0.05122 0.04193 -0.00944 -0.99127 D10 -3.10058 -0.00020 -0.02701 -0.03928 -0.06647 3.11614 D11 1.06768 -0.00073 -0.02379 -0.05345 -0.07691 0.99076 D12 -1.01121 -0.00099 -0.02435 -0.04992 -0.07441 -1.08562 D13 1.05863 0.00053 0.01995 0.00985 0.02954 1.08817 D14 -3.12544 -0.00053 0.01691 0.01745 0.03425 -3.09119 D15 -1.03430 0.00133 0.04538 0.01785 0.06291 -0.97139 D16 0.94922 -0.00033 0.04091 -0.05705 -0.01635 0.93287 D17 -1.16770 0.00044 0.05470 -0.06295 -0.00834 -1.17604 D18 3.01270 -0.00106 0.01532 -0.05325 -0.03810 2.97460 D19 -1.14206 0.00009 0.05059 -0.07823 -0.02768 -1.16974 D20 3.02421 0.00086 0.06439 -0.08413 -0.01967 3.00453 D21 0.92142 -0.00065 0.02501 -0.07443 -0.04943 0.87199 D22 3.01790 -0.00117 0.01544 -0.06624 -0.05090 2.96700 D23 0.90098 -0.00040 0.02923 -0.07215 -0.04289 0.85809 D24 -1.20181 -0.00190 -0.01015 -0.06244 -0.07266 -1.27446 D25 -3.11701 -0.00001 -0.00149 -0.04687 -0.04819 3.11798 D26 -1.02109 -0.00104 -0.01861 -0.02746 -0.04639 -1.06747 D27 1.09332 0.00003 -0.00206 -0.02976 -0.03168 1.06163 D28 -0.92434 -0.00010 -0.03014 0.01901 -0.01091 -0.93525 D29 3.10681 0.00001 -0.04350 0.04234 -0.00099 3.10582 D30 1.05969 -0.00117 -0.07090 0.02744 -0.04330 1.01639 D31 1.19797 -0.00019 -0.04258 0.02651 -0.01598 1.18199 D32 -1.05406 -0.00008 -0.05593 0.04985 -0.00606 -1.06013 D33 -3.10118 -0.00126 -0.08333 0.03495 -0.04838 3.13363 D34 -2.99608 0.00014 -0.01378 0.00391 -0.00992 -3.00600 D35 1.03507 0.00024 -0.02713 0.02724 -0.00000 1.03507 D36 -1.01204 -0.00093 -0.05454 0.01235 -0.04232 -1.05436 D37 -0.99680 -0.00116 -0.03322 -0.03550 -0.06899 -1.06579 D38 -3.10767 -0.00041 -0.00922 -0.05329 -0.06236 3.11315 D39 1.10029 0.00006 -0.01125 -0.03234 -0.04346 1.05683 D40 -1.35023 -0.00026 0.00757 0.02963 0.03727 -1.31296 D41 0.91189 0.00061 0.01383 0.03165 0.04567 0.95756 D42 2.85719 0.00054 0.00357 0.05152 0.05524 2.91243 D43 0.85116 -0.00164 0.00985 0.00369 0.01357 0.86473 D44 3.11328 -0.00077 0.01611 0.00571 0.02197 3.13525 D45 -1.22460 -0.00085 0.00585 0.02558 0.03154 -1.19306 D46 2.94236 0.00040 0.04484 0.01918 0.06374 3.00610 D47 -1.07871 0.00127 0.05109 0.02120 0.07214 -1.00657 D48 0.86660 0.00120 0.04084 0.04107 0.08171 0.94831 D49 -3.11918 -0.00004 0.00287 -0.02682 -0.02396 3.14005 D50 0.93642 0.00007 -0.00246 -0.00447 -0.00631 0.93011 D51 -1.11282 -0.00038 -0.00402 -0.01528 -0.01992 -1.13274 D52 2.97558 -0.00165 -0.02965 -0.18829 -0.21823 2.75735 D53 -0.23274 -0.00135 -0.07134 -0.09796 -0.16968 -0.40242 D54 0.73360 -0.00199 -0.03123 -0.18106 -0.21205 0.52155 D55 -2.47472 -0.00169 -0.07292 -0.09073 -0.16350 -2.63822 D56 -1.21317 -0.00161 -0.02188 -0.19539 -0.21709 -1.43026 D57 1.86169 -0.00131 -0.06358 -0.10505 -0.16853 1.69315 D58 -0.98188 0.00055 0.00067 -0.04715 -0.04634 -1.02823 D59 1.33976 -0.00108 0.00107 -0.06271 -0.06159 1.27817 D60 -2.97412 -0.00091 -0.00129 -0.06637 -0.06747 -3.04159 D61 3.12645 -0.00055 -0.03073 0.02571 -0.00489 3.12157 D62 0.04906 -0.00086 0.00909 -0.06087 -0.05193 -0.00287 Item Value Threshold Converged? Maximum Force 0.030373 0.002500 NO RMS Force 0.003719 0.001667 NO Maximum Displacement 0.465261 0.010000 NO RMS Displacement 0.085940 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529539 0.000000 3 C 2.498069 1.548385 0.000000 4 C 2.852130 2.508706 1.527834 0.000000 5 C 2.386640 2.927074 2.549593 1.546075 0.000000 6 C 3.073077 3.826250 3.296211 2.634718 1.543403 7 O 1.385771 2.383683 3.724074 4.118596 3.571981 8 O 2.400471 1.418180 2.463261 3.004248 3.547180 9 O 2.965606 2.439749 1.419456 2.410995 3.014039 10 O 4.168588 3.744584 2.386282 1.411520 2.499694 11 O 1.424872 2.444062 2.881278 2.419029 1.423508 12 O 3.206591 4.380992 4.269261 3.751031 2.370328 13 O 3.998013 4.475790 3.596739 3.043936 2.469466 14 H 1.104322 2.138900 2.700720 3.180070 2.597243 15 H 2.136770 1.104761 2.174907 3.457782 3.883243 16 H 3.456276 2.183383 1.104410 2.130871 3.475712 17 H 3.124832 2.649049 2.099387 1.100785 2.099461 18 H 3.270658 3.843260 3.473451 2.163261 1.099134 19 H 1.912202 3.222141 4.404438 4.594844 3.732949 20 H 3.240745 1.945884 2.628557 3.349023 4.213830 21 H 3.314079 2.601533 1.950016 3.250014 3.881217 22 H 4.676935 4.448400 3.234973 1.950092 2.633044 23 H 4.005049 5.116845 4.881635 4.445041 3.193138 6 7 8 9 10 6 C 0.000000 7 O 4.256297 0.000000 8 O 4.789481 2.740717 0.000000 9 O 3.051415 4.234478 3.689734 0.000000 10 O 3.061042 5.487329 4.262501 2.802369 0.000000 11 O 2.477947 2.274332 2.893470 3.515144 3.701925 12 O 1.352501 4.052260 5.323451 4.001786 4.377283 13 O 1.205080 5.262859 5.538333 3.001233 2.946039 14 H 2.682570 2.071079 3.335313 2.592909 4.283748 15 H 4.528048 2.657099 2.083407 2.612629 4.547068 16 H 4.292043 4.542590 2.660438 2.082886 2.597358 17 H 3.498334 4.158719 2.575411 3.316570 2.089002 18 H 2.107208 4.263792 4.179068 4.039708 2.824707 19 H 4.218411 0.970082 3.621751 4.777816 5.925295 20 H 5.434417 3.624892 0.969725 3.875978 4.406568 21 H 3.908646 4.401550 3.864860 0.970188 3.667378 22 H 3.188551 5.947523 4.831775 3.680560 0.968773 23 H 1.844063 4.844698 6.169133 4.355962 4.864290 11 12 13 14 15 11 O 0.000000 12 O 2.645592 0.000000 13 O 3.587609 2.246683 0.000000 14 H 2.056052 2.715218 3.456070 0.000000 15 H 3.365901 4.988915 5.060288 2.408926 0.000000 16 H 3.837470 5.342265 4.450954 3.743560 2.594607 17 H 2.563507 4.459143 4.056038 3.764356 3.691014 18 H 1.990178 2.747398 2.967969 3.592064 4.866871 19 H 2.405292 3.715147 5.295627 2.319234 3.532502 20 H 3.769067 6.104554 6.043113 4.056954 2.327059 21 H 4.158548 4.713262 3.849994 2.897010 2.354407 22 H 3.930172 4.450932 3.103378 4.840355 5.343512 23 H 3.597449 0.980197 2.231890 3.321582 5.613216 16 17 18 19 20 16 H 0.000000 17 H 2.384521 0.000000 18 H 4.260210 2.362141 0.000000 19 H 5.316862 4.693225 4.303932 0.000000 20 H 2.411772 2.880394 4.843894 4.541532 0.000000 21 H 2.328004 4.028748 4.935954 5.021032 3.927684 22 H 3.484715 2.373324 2.566675 6.284551 5.044843 23 H 5.934294 5.260354 3.557325 4.477801 6.908868 21 22 23 21 H 0.000000 22 H 4.584882 0.000000 23 H 5.018292 4.935682 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174315 0.994425 0.273390 2 6 0 1.735445 -0.414979 0.468847 3 6 0 0.553670 -1.415065 0.495887 4 6 0 -0.301744 -1.218909 -0.754739 5 6 0 -0.749020 0.250849 -0.928246 6 6 0 -1.876909 0.754808 -0.003051 7 8 0 2.217808 1.901652 0.181631 8 8 0 2.651310 -0.696111 -0.576806 9 8 0 -0.240292 -1.215453 1.655470 10 8 0 -1.345397 -2.169094 -0.736722 11 8 0 0.400832 1.089978 -0.919444 12 8 0 -1.828183 2.103751 0.082010 13 8 0 -2.710228 0.094511 0.564229 14 1 0 0.511625 1.209790 1.130122 15 1 0 2.243993 -0.433338 1.449428 16 1 0 0.941154 -2.448751 0.463171 17 1 0 0.388233 -1.382411 -1.596716 18 1 0 -1.149136 0.376989 -1.944165 19 1 0 1.825226 2.776617 0.035428 20 1 0 3.010770 -1.583453 -0.422600 21 1 0 0.320763 -1.371445 2.431452 22 1 0 -1.889665 -2.045133 -1.528510 23 1 0 -2.584294 2.320479 0.666913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0781104 0.7758551 0.5736021 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 944.5569867706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.157441201 A.U. after 14 cycles Convg = 0.3226D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007553392 RMS 0.001306449 Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00487 0.00535 0.00756 0.01237 0.01327 Eigenvalues --- 0.01334 0.01338 0.01390 0.02240 0.02813 Eigenvalues --- 0.03474 0.03976 0.04431 0.04798 0.04901 Eigenvalues --- 0.05080 0.05599 0.05770 0.06113 0.06440 Eigenvalues --- 0.06589 0.06809 0.07079 0.08198 0.09057 Eigenvalues --- 0.10157 0.10915 0.14423 0.15952 0.16000 Eigenvalues --- 0.16005 0.16007 0.16323 0.17195 0.18399 Eigenvalues --- 0.18828 0.19731 0.20682 0.25647 0.26044 Eigenvalues --- 0.26633 0.27014 0.27228 0.29339 0.34211 Eigenvalues --- 0.34376 0.34394 0.34427 0.34478 0.35562 Eigenvalues --- 0.37341 0.38678 0.41288 0.41389 0.41431 Eigenvalues --- 0.42094 0.51297 0.51324 0.51426 0.51547 Eigenvalues --- 0.65807 0.82605 1.018131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.08862 -0.08862 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04964321 RMS(Int)= 0.01307623 Iteration 2 RMS(Cart)= 0.01241520 RMS(Int)= 0.00067334 Iteration 3 RMS(Cart)= 0.00046865 RMS(Int)= 0.00053133 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00053133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89041 0.00073 0.00037 0.00220 0.00256 2.89297 R2 2.61873 0.00068 -0.00211 -0.00556 -0.00767 2.61106 R3 2.69262 0.00268 -0.00017 0.00751 0.00736 2.69998 R4 2.08687 -0.00090 0.00048 -0.00111 -0.00063 2.08623 R5 2.92602 -0.00038 0.00101 -0.00046 0.00052 2.92655 R6 2.67997 -0.00104 -0.00124 -0.00682 -0.00806 2.67191 R7 2.08770 -0.00034 0.00050 0.00070 0.00119 2.08889 R8 2.88719 0.00234 -0.00019 0.00697 0.00675 2.89394 R9 2.68238 -0.00020 -0.00102 -0.00390 -0.00492 2.67746 R10 2.08703 -0.00057 0.00036 -0.00046 -0.00010 2.08693 R11 2.92166 0.00194 -0.00111 0.00569 0.00459 2.92625 R12 2.66739 -0.00098 -0.00165 -0.00806 -0.00970 2.65768 R13 2.08018 0.00024 0.00042 0.00222 0.00264 2.08282 R14 2.91661 -0.00040 0.00398 0.01306 0.01704 2.93365 R15 2.69004 -0.00160 -0.00142 -0.00809 -0.00948 2.68056 R16 2.07706 0.00032 -0.00007 0.00087 0.00080 2.07786 R17 2.55586 0.00755 0.00598 0.02919 0.03516 2.59102 R18 2.27727 0.00173 -0.00237 -0.00619 -0.00856 2.26872 R19 1.83319 0.00088 -0.00029 0.00081 0.00052 1.83371 R20 1.83251 0.00034 -0.00024 -0.00020 -0.00045 1.83207 R21 1.83339 0.00011 -0.00024 -0.00065 -0.00089 1.83250 R22 1.83072 0.00078 -0.00034 0.00042 0.00009 1.83080 R23 1.85230 -0.00235 0.00342 0.00849 0.01192 1.86422 A1 1.91290 0.00060 -0.00023 0.00227 0.00209 1.91499 A2 1.94757 -0.00044 0.00061 -0.00582 -0.00535 1.94222 A3 1.87624 0.00018 -0.00181 -0.00254 -0.00435 1.87188 A4 1.88539 -0.00008 0.00052 -0.00004 0.00053 1.88592 A5 1.95580 -0.00060 0.00269 0.00462 0.00730 1.96310 A6 1.88665 0.00032 -0.00173 0.00143 -0.00031 1.88634 A7 1.89377 -0.00007 -0.00087 -0.01425 -0.01531 1.87846 A8 1.90219 0.00059 0.00058 0.00198 0.00257 1.90476 A9 1.87299 -0.00031 -0.00201 -0.00266 -0.00467 1.86831 A10 1.95814 -0.00080 0.00137 -0.00063 0.00075 1.95889 A11 1.90191 0.00023 -0.00030 0.00054 0.00015 1.90206 A12 1.93250 0.00037 0.00107 0.01434 0.01538 1.94788 A13 1.90721 0.00018 -0.00023 -0.00598 -0.00640 1.90081 A14 1.92874 0.00012 -0.00002 0.00078 0.00077 1.92950 A15 1.91371 -0.00032 0.00097 0.00133 0.00229 1.91600 A16 1.91503 -0.00008 -0.00044 -0.00445 -0.00486 1.91017 A17 1.86749 -0.00008 -0.00195 -0.00245 -0.00432 1.86317 A18 1.93057 0.00017 0.00162 0.01047 0.01204 1.94261 A19 1.95615 -0.00037 -0.00052 -0.00535 -0.00604 1.95012 A20 1.89346 0.00057 -0.00153 -0.00145 -0.00289 1.89058 A21 1.82978 -0.00016 -0.00096 -0.00336 -0.00431 1.82547 A22 2.01248 0.00007 0.00056 0.00530 0.00588 2.01837 A23 1.80976 0.00068 -0.00178 0.00257 0.00075 1.81051 A24 1.95328 -0.00086 0.00430 0.00165 0.00591 1.95919 A25 2.04266 -0.00042 -0.00191 -0.01056 -0.01246 2.03020 A26 1.90287 -0.00035 -0.00055 -0.00175 -0.00232 1.90055 A27 1.89456 -0.00011 0.00176 0.00289 0.00462 1.89918 A28 1.97589 0.00062 0.00208 0.01133 0.01342 1.98931 A29 1.82406 0.00005 -0.00131 -0.00453 -0.00588 1.81818 A30 1.80505 0.00030 0.00020 0.00408 0.00431 1.80936 A31 1.91457 0.00473 -0.00326 0.00727 0.00063 1.91519 A32 2.22511 -0.00282 0.00281 -0.00304 -0.00364 2.22147 A33 2.14337 -0.00196 0.00062 -0.00674 -0.00951 2.13385 A34 1.87101 -0.00110 0.00139 -0.00245 -0.00106 1.86995 A35 1.87919 -0.00036 0.00133 0.00233 0.00366 1.88285 A36 1.88317 -0.00040 0.00161 0.00293 0.00454 1.88771 A37 1.89529 -0.00013 0.00190 0.00601 0.00792 1.90320 A38 1.98683 0.00092 -0.00217 0.00181 -0.00049 1.98633 A39 1.80314 0.00633 -0.00981 0.00704 -0.00278 1.80037 D1 -3.09204 0.00026 -0.00076 -0.02345 -0.02417 -3.11621 D2 -0.95506 -0.00040 0.00073 -0.03185 -0.03112 -0.98618 D3 1.13848 0.00019 0.00119 -0.01514 -0.01397 1.12450 D4 -1.00440 0.00027 0.00012 -0.02569 -0.02553 -1.02993 D5 1.13258 -0.00039 0.00161 -0.03410 -0.03247 1.10011 D6 -3.05707 0.00020 0.00207 -0.01738 -0.01533 -3.07240 D7 1.06140 0.00052 -0.00279 -0.02885 -0.03160 1.02980 D8 -3.08481 -0.00014 -0.00129 -0.03725 -0.03855 -3.12335 D9 -0.99127 0.00046 -0.00084 -0.02054 -0.02140 -1.01267 D10 3.11614 -0.00036 -0.00589 -0.04070 -0.04664 3.06950 D11 0.99076 -0.00013 -0.00682 -0.03494 -0.04170 0.94907 D12 -1.08562 -0.00012 -0.00659 -0.03944 -0.04604 -1.13166 D13 1.08817 0.00007 0.00262 0.01103 0.01361 1.10178 D14 -3.09119 0.00048 0.00304 0.01025 0.01327 -3.07792 D15 -0.97139 -0.00010 0.00558 0.01662 0.02219 -0.94920 D16 0.93287 0.00063 -0.00145 0.03250 0.03100 0.96387 D17 -1.17604 0.00054 -0.00074 0.04137 0.04062 -1.13542 D18 2.97460 0.00046 -0.00338 0.02684 0.02341 2.99801 D19 -1.16974 0.00044 -0.00245 0.03998 0.03750 -1.13224 D20 3.00453 0.00035 -0.00174 0.04885 0.04713 3.05166 D21 0.87199 0.00027 -0.00438 0.03432 0.02992 0.90191 D22 2.96700 0.00035 -0.00451 0.02176 0.01722 2.98422 D23 0.85809 0.00025 -0.00380 0.03064 0.02685 0.88493 D24 -1.27446 0.00017 -0.00644 0.01611 0.00964 -1.26482 D25 3.11798 -0.00007 -0.00427 -0.02095 -0.02512 3.09286 D26 -1.06747 -0.00026 -0.00411 -0.03788 -0.04209 -1.10957 D27 1.06163 -0.00026 -0.00281 -0.02735 -0.03016 1.03147 D28 -0.93525 -0.00028 -0.00097 -0.02117 -0.02211 -0.95736 D29 3.10582 -0.00055 -0.00009 -0.02299 -0.02308 3.08274 D30 1.01639 0.00026 -0.00384 -0.02239 -0.02623 0.99016 D31 1.18199 -0.00007 -0.00142 -0.02678 -0.02818 1.15381 D32 -1.06013 -0.00033 -0.00054 -0.02860 -0.02914 -1.08927 D33 3.13363 0.00047 -0.00429 -0.02799 -0.03229 3.10134 D34 -3.00600 0.00004 -0.00088 -0.01814 -0.01900 -3.02500 D35 1.03507 -0.00022 -0.00000 -0.01996 -0.01996 1.01511 D36 -1.05436 0.00058 -0.00375 -0.01936 -0.02311 -1.07747 D37 -1.06579 -0.00011 -0.00611 -0.04573 -0.05195 -1.11773 D38 3.11315 -0.00036 -0.00553 -0.03592 -0.04138 3.07178 D39 1.05683 -0.00032 -0.00385 -0.03650 -0.04033 1.01650 D40 -1.31296 -0.00045 0.00330 -0.00520 -0.00192 -1.31488 D41 0.95756 -0.00028 0.00405 -0.00001 0.00403 0.96159 D42 2.91243 -0.00016 0.00490 0.00536 0.01026 2.92269 D43 0.86473 0.00008 0.00120 -0.00743 -0.00626 0.85847 D44 3.13525 0.00025 0.00195 -0.00224 -0.00031 3.13495 D45 -1.19306 0.00037 0.00280 0.00313 0.00592 -1.18714 D46 3.00610 -0.00047 0.00565 -0.00037 0.00527 3.01136 D47 -1.00657 -0.00029 0.00639 0.00483 0.01122 -0.99535 D48 0.94831 -0.00018 0.00724 0.01019 0.01745 0.96575 D49 3.14005 -0.00009 -0.00212 -0.02200 -0.02416 3.11590 D50 0.93011 -0.00012 -0.00056 -0.01765 -0.01812 0.91199 D51 -1.13274 -0.00042 -0.00177 -0.02603 -0.02785 -1.16059 D52 2.75735 -0.00013 -0.01934 -0.11185 -0.13136 2.62599 D53 -0.40242 -0.00309 -0.01504 -0.26711 -0.28216 -0.68458 D54 0.52155 0.00016 -0.01879 -0.11047 -0.12929 0.39226 D55 -2.63822 -0.00279 -0.01449 -0.26572 -0.28009 -2.91831 D56 -1.43026 -0.00049 -0.01924 -0.11781 -0.13708 -1.56734 D57 1.69315 -0.00344 -0.01494 -0.27306 -0.28788 1.40527 D58 -1.02823 0.00002 -0.00411 0.00459 0.00051 -1.02772 D59 1.27817 -0.00034 -0.00546 -0.00190 -0.00738 1.27079 D60 -3.04159 0.00015 -0.00598 0.00002 -0.00590 -3.04749 D61 3.12157 -0.00153 -0.00043 -0.08567 -0.08580 3.03577 D62 -0.00287 0.00127 -0.00460 0.06085 0.05594 0.05308 Item Value Threshold Converged? Maximum Force 0.007553 0.002500 NO RMS Force 0.001306 0.001667 YES Maximum Displacement 0.465507 0.010000 NO RMS Displacement 0.058468 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530892 0.000000 3 C 2.485540 1.548662 0.000000 4 C 2.847665 2.506123 1.531408 0.000000 5 C 2.385324 2.929818 2.549369 1.548506 0.000000 6 C 3.085703 3.841669 3.289342 2.634344 1.552422 7 O 1.381711 2.383333 3.713498 4.114520 3.565929 8 O 2.400381 1.413916 2.460647 2.976214 3.522451 9 O 2.924803 2.438532 1.416851 2.407759 2.989246 10 O 4.159697 3.736534 2.382692 1.406385 2.502158 11 O 1.428768 2.443916 2.875748 2.415057 1.418491 12 O 3.126067 4.307941 4.191893 3.742934 2.393170 13 O 4.128852 4.641245 3.746157 3.095701 2.471678 14 H 1.103988 2.136548 2.665224 3.159607 2.587210 15 H 2.134871 1.105394 2.175730 3.458943 3.889281 16 H 3.450027 2.185274 1.104355 2.130660 3.475688 17 H 3.113476 2.628715 2.100112 1.102182 2.103120 18 H 3.273608 3.847110 3.478399 2.169136 1.099555 19 H 1.908140 3.220748 4.388463 4.576520 3.709522 20 H 3.241593 1.944420 2.647263 3.344092 4.208539 21 H 3.305705 2.627166 1.950426 3.249127 3.872731 22 H 4.673361 4.446110 3.235933 1.950837 2.635745 23 H 3.996200 5.111995 4.856894 4.453600 3.216071 6 7 8 9 10 6 C 0.000000 7 O 4.262387 0.000000 8 O 4.781627 2.759155 0.000000 9 O 3.010972 4.190782 3.686966 0.000000 10 O 3.055247 5.477657 4.227357 2.809655 0.000000 11 O 2.492394 2.274691 2.873775 3.480408 3.695615 12 O 1.371107 3.964746 5.261295 3.854032 4.386111 13 O 1.200552 5.374437 5.634424 3.200507 2.963088 14 H 2.685620 2.072265 3.332082 2.521185 4.258146 15 H 4.548650 2.647616 2.090941 2.623537 4.544502 16 H 4.278231 4.543214 2.673004 2.089021 2.581394 17 H 3.504231 4.150176 2.524893 3.312448 2.089681 18 H 2.110690 4.263817 4.153402 4.019021 2.830526 19 H 4.217891 0.970357 3.621702 4.731997 5.903727 20 H 5.441611 3.632402 0.969489 3.901629 4.394630 21 H 3.882503 4.392322 3.894960 0.969717 3.658267 22 H 3.174738 5.944834 4.802811 3.678423 0.968819 23 H 1.862450 4.824689 6.156845 4.277809 4.876574 11 12 13 14 15 11 O 0.000000 12 O 2.640401 0.000000 13 O 3.628266 2.253562 0.000000 14 H 2.058923 2.592530 3.618416 0.000000 15 H 3.366024 4.892608 5.272898 2.410574 0.000000 16 H 3.837707 5.268483 4.580384 3.710038 2.593290 17 H 2.556202 4.470392 4.081359 3.741477 3.672403 18 H 1.989540 2.830557 2.865345 3.586734 4.873067 19 H 2.385808 3.633823 5.377511 2.337357 3.534973 20 H 3.760414 6.050473 6.169169 4.054271 2.328515 21 H 4.151538 4.565657 4.066575 2.859125 2.395991 22 H 3.928670 4.490665 3.019870 4.817936 5.344977 23 H 3.616432 0.986503 2.237702 3.297113 5.601681 16 17 18 19 20 16 H 0.000000 17 H 2.390279 0.000000 18 H 4.267421 2.376617 0.000000 19 H 5.310429 4.666809 4.279696 0.000000 20 H 2.448604 2.852657 4.837990 4.536380 0.000000 21 H 2.324910 4.028616 4.928660 5.015193 3.977278 22 H 3.478892 2.390276 2.574478 6.264958 5.039701 23 H 5.904786 5.279520 3.596856 4.461849 6.906055 21 22 23 21 H 0.000000 22 H 4.571034 0.000000 23 H 4.945077 4.953289 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188390 0.989048 0.246701 2 6 0 1.753891 -0.416614 0.465680 3 6 0 0.556966 -1.395620 0.550952 4 6 0 -0.299996 -1.242671 -0.708982 5 6 0 -0.742866 0.225122 -0.926516 6 6 0 -1.877497 0.745758 -0.003714 7 8 0 2.224611 1.895723 0.131322 8 8 0 2.630364 -0.734365 -0.597329 9 8 0 -0.232064 -1.118174 1.694596 10 8 0 -1.338035 -2.190043 -0.655316 11 8 0 0.408225 1.053749 -0.948512 12 8 0 -1.734668 2.095713 0.189047 13 8 0 -2.851905 0.146065 0.359913 14 1 0 0.525590 1.212046 1.100959 15 1 0 2.279992 -0.406435 1.437796 16 1 0 0.925591 -2.436590 0.560744 17 1 0 0.395589 -1.432419 -1.542627 18 1 0 -1.154156 0.324737 -1.941375 19 1 0 1.828756 2.758143 -0.071465 20 1 0 3.011365 -1.607639 -0.418056 21 1 0 0.309355 -1.281920 2.482252 22 1 0 -1.900917 -2.086892 -1.437067 23 1 0 -2.546707 2.337485 0.694346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0905627 0.7698956 0.5715055 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 944.2794801525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.159254241 A.U. after 13 cycles Convg = 0.6818D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008197132 RMS 0.001783812 Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 5.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00360 0.00515 0.00577 0.01233 0.01327 Eigenvalues --- 0.01334 0.01341 0.01390 0.02739 0.03495 Eigenvalues --- 0.03815 0.04020 0.04467 0.04907 0.05009 Eigenvalues --- 0.05126 0.05805 0.05863 0.06183 0.06372 Eigenvalues --- 0.06589 0.06776 0.07213 0.08120 0.09023 Eigenvalues --- 0.10045 0.10782 0.14357 0.15953 0.16000 Eigenvalues --- 0.16004 0.16015 0.16227 0.16716 0.17983 Eigenvalues --- 0.18711 0.19674 0.20701 0.25533 0.25949 Eigenvalues --- 0.26529 0.26999 0.27412 0.29047 0.34274 Eigenvalues --- 0.34381 0.34387 0.34401 0.34469 0.37177 Eigenvalues --- 0.37693 0.38458 0.41322 0.41427 0.41725 Eigenvalues --- 0.42099 0.51291 0.51323 0.51386 0.51543 Eigenvalues --- 0.70489 0.81548 1.017951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.12981 -0.05823 -0.41856 0.41563 -0.06865 Cosine: 0.749 > 0.670 Length: 1.455 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.07428138 RMS(Int)= 0.01557081 Iteration 2 RMS(Cart)= 0.02523833 RMS(Int)= 0.00068317 Iteration 3 RMS(Cart)= 0.00096006 RMS(Int)= 0.00015988 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00015988 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015988 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89297 0.00049 0.00153 -0.00125 0.00039 2.89336 R2 2.61106 0.00341 -0.00010 0.00465 0.00456 2.61561 R3 2.69998 0.00124 0.00199 0.00683 0.00880 2.70878 R4 2.08623 -0.00170 -0.00109 -0.00454 -0.00563 2.08060 R5 2.92655 0.00074 0.00223 -0.00404 -0.00185 2.92469 R6 2.67191 0.00067 -0.00082 -0.00134 -0.00216 2.66976 R7 2.08889 -0.00068 -0.00033 -0.00076 -0.00109 2.08780 R8 2.89394 0.00052 0.00271 -0.00173 0.00101 2.89496 R9 2.67746 0.00181 -0.00024 0.00317 0.00293 2.68039 R10 2.08693 -0.00076 -0.00058 -0.00143 -0.00201 2.08492 R11 2.92625 0.00115 0.00114 0.00740 0.00844 2.93469 R12 2.65768 0.00155 -0.00109 0.00063 -0.00046 2.65722 R13 2.08282 -0.00060 -0.00004 -0.00012 -0.00015 2.08267 R14 2.93365 -0.00605 -0.00221 -0.00123 -0.00343 2.93022 R15 2.68056 0.00011 -0.00032 -0.00607 -0.00634 2.67422 R16 2.07786 -0.00048 0.00026 -0.00036 -0.00010 2.07776 R17 2.59102 -0.00484 0.00405 0.01281 0.01686 2.60788 R18 2.26872 0.00787 0.00492 -0.00133 0.00359 2.27231 R19 1.83371 0.00075 0.00031 0.00136 0.00167 1.83538 R20 1.83207 0.00053 0.00020 0.00005 0.00025 1.83231 R21 1.83250 0.00034 0.00015 -0.00057 -0.00041 1.83209 R22 1.83080 0.00049 0.00028 0.00048 0.00076 1.83156 R23 1.86422 -0.00820 0.00269 -0.00661 -0.00392 1.86030 A1 1.91499 0.00107 -0.00009 0.00472 0.00448 1.91947 A2 1.94222 -0.00030 0.00201 -0.00833 -0.00604 1.93618 A3 1.87188 0.00036 0.00222 0.00230 0.00471 1.87659 A4 1.88592 0.00003 -0.00171 -0.00316 -0.00485 1.88107 A5 1.96310 -0.00098 -0.00761 0.00777 0.00009 1.96319 A6 1.88634 -0.00022 0.00482 -0.00357 0.00142 1.88776 A7 1.87846 0.00018 0.00390 -0.01216 -0.00816 1.87030 A8 1.90476 0.00095 0.00081 0.00022 0.00101 1.90577 A9 1.86831 -0.00025 0.00260 -0.00157 0.00112 1.86944 A10 1.95889 -0.00092 -0.00028 -0.00448 -0.00481 1.95409 A11 1.90206 0.00065 0.00080 -0.00073 0.00064 1.90271 A12 1.94788 -0.00056 -0.00803 0.01775 0.00971 1.95759 A13 1.90081 0.00059 0.00657 -0.01097 -0.00439 1.89642 A14 1.92950 0.00066 0.00038 0.00561 0.00602 1.93552 A15 1.91600 -0.00023 -0.00001 0.00029 0.00073 1.91673 A16 1.91017 -0.00083 -0.00085 -0.01397 -0.01463 1.89554 A17 1.86317 0.00026 0.00308 0.00058 0.00361 1.86678 A18 1.94261 -0.00044 -0.00946 0.01755 0.00807 1.95068 A19 1.95012 -0.00085 -0.00060 -0.01622 -0.01668 1.93343 A20 1.89058 0.00038 -0.00028 -0.00558 -0.00607 1.88450 A21 1.82547 0.00064 0.00652 0.00123 0.00814 1.83360 A22 2.01837 0.00001 -0.00387 0.00763 0.00362 2.02199 A23 1.81051 0.00064 0.00835 0.00314 0.01188 1.82238 A24 1.95919 -0.00079 -0.00958 0.00966 -0.00006 1.95913 A25 2.03020 -0.00128 -0.00215 -0.01354 -0.01579 2.01441 A26 1.90055 0.00018 0.00042 0.00405 0.00444 1.90499 A27 1.89918 -0.00005 -0.00097 -0.00255 -0.00374 1.89543 A28 1.98931 0.00108 0.00035 0.01802 0.01847 2.00779 A29 1.81818 -0.00033 -0.00128 -0.01003 -0.01158 1.80660 A30 1.80936 0.00053 0.00444 0.00435 0.00880 1.81816 A31 1.91519 0.00636 0.00388 0.02504 0.02891 1.94410 A32 2.22147 -0.00647 -0.01188 -0.01325 -0.02511 2.19636 A33 2.13385 0.00066 0.00716 -0.00464 0.00246 2.13632 A34 1.86995 -0.00089 -0.00401 -0.00198 -0.00599 1.86396 A35 1.88285 -0.00039 -0.00142 0.00196 0.00054 1.88339 A36 1.88771 0.00010 -0.00071 0.00410 0.00339 1.89110 A37 1.90320 -0.00065 -0.00194 0.00455 0.00260 1.90581 A38 1.98633 0.00068 0.00263 0.01075 0.01325 1.99959 A39 1.80037 0.00507 0.02010 0.00549 0.02560 1.82596 D1 -3.11621 0.00056 0.01618 -0.01541 0.00076 -3.11545 D2 -0.98618 0.00013 0.01873 -0.02810 -0.00937 -0.99555 D3 1.12450 -0.00016 0.01098 -0.00760 0.00355 1.12806 D4 -1.02993 0.00111 0.01526 -0.02155 -0.00619 -1.03611 D5 1.10011 0.00067 0.01781 -0.03424 -0.01632 1.08379 D6 -3.07240 0.00039 0.01006 -0.01373 -0.00340 -3.07579 D7 1.02980 0.00089 0.02420 -0.02912 -0.00501 1.02479 D8 -3.12335 0.00046 0.02675 -0.04181 -0.01514 -3.13849 D9 -1.01267 0.00017 0.01900 -0.02131 -0.00222 -1.01489 D10 3.06950 -0.00003 0.00092 -0.03269 -0.03165 3.03785 D11 0.94907 -0.00033 -0.00040 -0.02340 -0.02396 0.92510 D12 -1.13166 0.00052 -0.00103 -0.02161 -0.02260 -1.15426 D13 1.10178 -0.00083 -0.00422 -0.01573 -0.01994 1.08184 D14 -3.07792 0.00033 -0.00422 -0.01700 -0.02116 -3.09907 D15 -0.94920 -0.00096 -0.01168 -0.01159 -0.02307 -0.97227 D16 0.96387 0.00033 -0.01529 0.05720 0.04211 1.00598 D17 -1.13542 0.00058 -0.01889 0.07793 0.05922 -1.07620 D18 2.99801 0.00085 -0.00762 0.05178 0.04435 3.04236 D19 -1.13224 -0.00041 -0.01864 0.06762 0.04901 -1.08322 D20 3.05166 -0.00016 -0.02224 0.08834 0.06612 3.11778 D21 0.90191 0.00011 -0.01097 0.06219 0.05125 0.95316 D22 2.98422 0.00047 -0.00909 0.04847 0.03942 3.02364 D23 0.88493 0.00072 -0.01269 0.06919 0.05652 0.94146 D24 -1.26482 0.00099 -0.00142 0.04304 0.04166 -1.22316 D25 3.09286 -0.00030 -0.00607 -0.02241 -0.02854 3.06432 D26 -1.10957 -0.00002 -0.00088 -0.04025 -0.04102 -1.15058 D27 1.03147 -0.00025 -0.00512 -0.03135 -0.03652 0.99495 D28 -0.95736 -0.00032 0.00983 -0.04366 -0.03368 -0.99105 D29 3.08274 0.00000 0.01566 -0.03731 -0.02174 3.06100 D30 0.99016 0.00040 0.02354 -0.04645 -0.02299 0.96717 D31 1.15381 0.00034 0.01413 -0.05211 -0.03781 1.11600 D32 -1.08927 0.00066 0.01995 -0.04576 -0.02587 -1.11514 D33 3.10134 0.00105 0.02783 -0.05490 -0.02712 3.07421 D34 -3.02500 -0.00049 0.00399 -0.03853 -0.03422 -3.05921 D35 1.01511 -0.00017 0.00982 -0.03218 -0.02227 0.99283 D36 -1.07747 0.00022 0.01769 -0.04132 -0.02353 -1.10100 D37 -1.11773 0.00016 0.00225 -0.04797 -0.04570 -1.16343 D38 3.07178 -0.00044 -0.00572 -0.02901 -0.03474 3.03704 D39 1.01650 0.00002 -0.00324 -0.03158 -0.03482 0.98168 D40 -1.31488 -0.00047 -0.00074 -0.01340 -0.01422 -1.32910 D41 0.96159 0.00011 -0.00174 0.00412 0.00226 0.96385 D42 2.92269 0.00080 0.00312 0.00998 0.01295 2.93564 D43 0.85847 -0.00067 -0.00493 -0.02877 -0.03371 0.82476 D44 3.13495 -0.00009 -0.00593 -0.01124 -0.01722 3.11772 D45 -1.18714 0.00060 -0.00107 -0.00539 -0.00654 -1.19368 D46 3.01136 -0.00119 -0.01331 -0.00959 -0.02266 2.98871 D47 -0.99535 -0.00060 -0.01432 0.00794 -0.00617 -1.00152 D48 0.96575 0.00009 -0.00945 0.01379 0.00451 0.97026 D49 3.11590 -0.00098 -0.00582 -0.06305 -0.06894 3.04696 D50 0.91199 -0.00016 -0.00168 -0.04236 -0.04429 0.86770 D51 -1.16059 -0.00042 -0.00352 -0.05956 -0.06277 -1.22335 D52 2.62599 -0.00292 -0.01970 -0.25341 -0.27342 2.35257 D53 -0.68458 0.00098 -0.01821 -0.20593 -0.22408 -0.90865 D54 0.39226 -0.00302 -0.01858 -0.26405 -0.28280 0.10946 D55 -2.91831 0.00088 -0.01709 -0.21656 -0.23345 3.13143 D56 -1.56734 -0.00394 -0.02319 -0.27154 -0.29481 -1.86215 D57 1.40527 -0.00005 -0.02170 -0.22405 -0.24546 1.15981 D58 -1.02772 -0.00011 -0.00336 0.02078 0.01738 -1.01034 D59 1.27079 -0.00080 -0.00568 0.02103 0.01536 1.28614 D60 -3.04749 -0.00040 -0.00462 0.01978 0.01528 -3.03221 D61 3.03577 0.00173 0.00141 0.02047 0.02132 3.05708 D62 0.05308 -0.00107 -0.00033 -0.02299 -0.02275 0.03033 Item Value Threshold Converged? Maximum Force 0.008197 0.002500 NO RMS Force 0.001784 0.001667 NO Maximum Displacement 0.535146 0.010000 NO RMS Displacement 0.095716 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531100 0.000000 3 C 2.477479 1.547680 0.000000 4 C 2.858563 2.501822 1.531944 0.000000 5 C 2.396681 2.927718 2.538992 1.552974 0.000000 6 C 3.123994 3.856827 3.268189 2.623586 1.550606 7 O 1.384122 2.389173 3.712095 4.120488 3.571875 8 O 2.400504 1.412774 2.454925 2.937075 3.491105 9 O 2.886623 2.444021 1.418403 2.396941 2.937478 10 O 4.168260 3.728978 2.377719 1.406141 2.508651 11 O 1.433423 2.442816 2.865497 2.419925 1.415135 12 O 3.008017 4.144525 3.987341 3.682272 2.422739 13 O 4.242541 4.762243 3.851489 3.125723 2.456390 14 H 1.101006 2.138102 2.656192 3.183114 2.612792 15 H 2.135482 1.104815 2.174920 3.458030 3.894447 16 H 3.445728 2.184156 1.103290 2.133095 3.472532 17 H 3.127091 2.619701 2.106828 1.102101 2.116247 18 H 3.286135 3.843461 3.471006 2.170229 1.099502 19 H 1.906851 3.222360 4.378899 4.572848 3.703527 20 H 3.241231 1.943869 2.659701 3.321705 4.192365 21 H 3.288012 2.657423 1.953904 3.241453 3.835020 22 H 4.678068 4.442737 3.232035 1.952632 2.627961 23 H 3.923227 4.991809 4.691769 4.412262 3.247525 6 7 8 9 10 6 C 0.000000 7 O 4.307398 0.000000 8 O 4.768133 2.770747 0.000000 9 O 2.938330 4.167295 3.689265 0.000000 10 O 3.029055 5.483330 4.186114 2.803991 0.000000 11 O 2.502862 2.276405 2.861703 3.423053 3.699896 12 O 1.380032 3.896755 5.153973 3.503462 4.324376 13 O 1.202453 5.480013 5.680946 3.333000 2.967469 14 H 2.748672 2.072076 3.331552 2.475505 4.280615 15 H 4.580232 2.656065 2.096214 2.653884 4.539616 16 H 4.247173 4.547815 2.687387 2.095160 2.567840 17 H 3.502874 4.155152 2.474533 3.309253 2.089366 18 H 2.099977 4.268439 4.115855 3.969990 2.837321 19 H 4.260911 0.971243 3.620646 4.694442 5.901604 20 H 5.436194 3.634350 0.969618 3.933207 4.368468 21 H 3.818992 4.396699 3.935675 0.969498 3.637824 22 H 3.108790 5.948189 4.774465 3.646050 0.969218 23 H 1.886639 4.788557 6.074721 3.976151 4.828002 11 12 13 14 15 11 O 0.000000 12 O 2.656514 0.000000 13 O 3.638213 2.264687 0.000000 14 H 2.061726 2.388252 3.798287 0.000000 15 H 3.367125 4.687890 5.445496 2.415141 0.000000 16 H 3.842049 5.062475 4.666078 3.693902 2.576079 17 H 2.576663 4.466431 4.081723 3.763185 3.659862 18 H 1.993352 2.987134 2.751085 3.612679 4.875189 19 H 2.370768 3.618292 5.458407 2.341944 3.548025 20 H 3.757315 5.927873 6.238890 4.054524 2.323192 21 H 4.116874 4.188576 4.207291 2.819422 2.455100 22 H 3.929056 4.470879 2.897425 4.827972 5.342259 23 H 3.635392 0.984430 2.273913 3.167997 5.447125 16 17 18 19 20 16 H 0.000000 17 H 2.410259 0.000000 18 H 4.271457 2.389982 0.000000 19 H 5.307560 4.661864 4.270077 0.000000 20 H 2.482825 2.816241 4.815787 4.530164 0.000000 21 H 2.323272 4.034020 4.891892 5.006564 4.043399 22 H 3.483548 2.414772 2.572152 6.254575 5.031707 23 H 5.725428 5.282914 3.723594 4.470142 6.809659 21 22 23 21 H 0.000000 22 H 4.531137 0.000000 23 H 4.605120 4.929401 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244532 0.960264 0.198016 2 6 0 1.741841 -0.459644 0.482292 3 6 0 0.491820 -1.359625 0.633267 4 6 0 -0.339400 -1.263139 -0.649939 5 6 0 -0.722581 0.211907 -0.948504 6 6 0 -1.863150 0.793383 -0.073652 7 8 0 2.321211 1.811368 0.018631 8 8 0 2.572039 -0.882328 -0.579800 9 8 0 -0.308869 -0.934563 1.724178 10 8 0 -1.412428 -2.165310 -0.540725 11 8 0 0.454177 0.996425 -0.997280 12 8 0 -1.550378 2.056161 0.386841 13 8 0 -2.944306 0.295153 0.095940 14 1 0 0.604889 1.262551 1.041636 15 1 0 2.281370 -0.428274 1.445900 16 1 0 0.800241 -2.413698 0.738415 17 1 0 0.354324 -1.536080 -1.461651 18 1 0 -1.127006 0.269457 -1.969304 19 1 0 1.957793 2.670674 -0.251244 20 1 0 2.932234 -1.752375 -0.348634 21 1 0 0.186339 -1.086434 2.543709 22 1 0 -1.998229 -2.057797 -1.305358 23 1 0 -2.361897 2.357856 0.855371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1178882 0.7634773 0.5767961 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 946.1608872247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.161754555 A.U. after 13 cycles Convg = 0.7573D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013903642 RMS 0.001971117 Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 6.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00217 0.00538 0.00630 0.01231 0.01326 Eigenvalues --- 0.01331 0.01373 0.01383 0.02771 0.03445 Eigenvalues --- 0.03839 0.04024 0.04695 0.04903 0.05038 Eigenvalues --- 0.05253 0.05727 0.05811 0.06116 0.06327 Eigenvalues --- 0.06555 0.06809 0.07318 0.08071 0.08998 Eigenvalues --- 0.09866 0.10704 0.14308 0.15598 0.15961 Eigenvalues --- 0.16000 0.16008 0.16036 0.16264 0.17551 Eigenvalues --- 0.18763 0.19709 0.20799 0.22784 0.25709 Eigenvalues --- 0.26493 0.27003 0.27212 0.29230 0.34215 Eigenvalues --- 0.34298 0.34389 0.34409 0.34458 0.35931 Eigenvalues --- 0.37280 0.38025 0.41350 0.41427 0.41435 Eigenvalues --- 0.41901 0.51303 0.51327 0.51356 0.51526 Eigenvalues --- 0.66936 0.84172 1.021021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.75442 -0.75442 Cosine: 0.965 > 0.500 Length: 1.036 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.10554018 RMS(Int)= 0.03589404 Iteration 2 RMS(Cart)= 0.05212040 RMS(Int)= 0.00316282 Iteration 3 RMS(Cart)= 0.00400341 RMS(Int)= 0.00037532 Iteration 4 RMS(Cart)= 0.00001900 RMS(Int)= 0.00037513 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037513 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89336 0.00034 0.00021 -0.00234 -0.00195 2.89141 R2 2.61561 0.00254 0.00248 0.01068 0.01316 2.62877 R3 2.70878 0.00117 0.00479 0.00786 0.01243 2.72121 R4 2.08060 -0.00212 -0.00306 -0.01074 -0.01380 2.06680 R5 2.92469 0.00206 -0.00101 0.00294 0.00210 2.92679 R6 2.66976 0.00138 -0.00117 0.00407 0.00290 2.67265 R7 2.08780 -0.00045 -0.00060 -0.00207 -0.00267 2.08513 R8 2.89496 0.00037 0.00055 0.00134 0.00210 2.89706 R9 2.68039 0.00115 0.00159 0.00604 0.00764 2.68803 R10 2.08492 -0.00041 -0.00109 -0.00232 -0.00341 2.08150 R11 2.93469 0.00024 0.00459 0.00854 0.01296 2.94765 R12 2.65722 0.00137 -0.00025 0.00521 0.00496 2.66218 R13 2.08267 -0.00126 -0.00008 -0.00457 -0.00465 2.07802 R14 2.93022 -0.00702 -0.00187 -0.02276 -0.02463 2.90559 R15 2.67422 0.00107 -0.00345 -0.00020 -0.00384 2.67037 R16 2.07776 -0.00058 -0.00006 -0.00101 -0.00106 2.07670 R17 2.60788 -0.01390 0.00917 -0.01107 -0.00190 2.60599 R18 2.27231 0.00500 0.00195 0.00953 0.01148 2.28379 R19 1.83538 -0.00010 0.00091 0.00063 0.00154 1.83693 R20 1.83231 0.00043 0.00013 0.00076 0.00090 1.83321 R21 1.83209 0.00044 -0.00022 0.00045 0.00023 1.83232 R22 1.83156 0.00011 0.00041 0.00064 0.00105 1.83261 R23 1.86030 -0.00732 -0.00213 -0.01472 -0.01685 1.84346 A1 1.91947 0.00043 0.00244 -0.00243 0.00029 1.91976 A2 1.93618 -0.00007 -0.00328 0.00463 0.00023 1.93641 A3 1.87659 0.00038 0.00256 0.01110 0.01385 1.89045 A4 1.88107 0.00020 -0.00264 -0.01066 -0.01295 1.86812 A5 1.96319 -0.00074 0.00005 -0.00797 -0.00808 1.95510 A6 1.88776 -0.00021 0.00077 0.00563 0.00659 1.89435 A7 1.87030 0.00023 -0.00444 0.01288 0.00811 1.87841 A8 1.90577 0.00086 0.00055 0.00644 0.00698 1.91275 A9 1.86944 0.00010 0.00061 0.00120 0.00199 1.87142 A10 1.95409 -0.00057 -0.00261 -0.00355 -0.00612 1.94797 A11 1.90271 0.00086 0.00035 0.00151 0.00187 1.90458 A12 1.95759 -0.00139 0.00528 -0.01688 -0.01168 1.94591 A13 1.89642 -0.00003 -0.00239 0.01815 0.01577 1.91219 A14 1.93552 0.00052 0.00328 0.00777 0.01098 1.94650 A15 1.91673 0.00025 0.00040 -0.00274 -0.00232 1.91441 A16 1.89554 0.00011 -0.00796 -0.00697 -0.01515 1.88039 A17 1.86678 0.00060 0.00197 0.00448 0.00644 1.87322 A18 1.95068 -0.00141 0.00439 -0.01977 -0.01539 1.93529 A19 1.93343 0.00040 -0.00908 0.00735 -0.00291 1.93052 A20 1.88450 0.00067 -0.00330 -0.00846 -0.01165 1.87285 A21 1.83360 0.00037 0.00443 0.01888 0.02367 1.85727 A22 2.02199 -0.00120 0.00197 -0.01302 -0.01081 2.01119 A23 1.82238 -0.00004 0.00646 0.00369 0.01019 1.83258 A24 1.95913 -0.00007 -0.00003 -0.00470 -0.00482 1.95432 A25 2.01441 -0.00216 -0.00859 -0.02066 -0.03012 1.98429 A26 1.90499 -0.00020 0.00242 0.01890 0.02057 1.92556 A27 1.89543 -0.00017 -0.00204 -0.02430 -0.02680 1.86864 A28 2.00779 0.00219 0.01005 0.03132 0.04216 2.04995 A29 1.80660 0.00002 -0.00630 -0.01160 -0.01930 1.78731 A30 1.81816 0.00049 0.00479 0.00241 0.00774 1.82590 A31 1.94410 0.00546 0.01573 0.03946 0.05486 1.99896 A32 2.19636 -0.00659 -0.01366 -0.04722 -0.06126 2.13511 A33 2.13632 0.00125 0.00134 0.00825 0.00931 2.14563 A34 1.86396 -0.00028 -0.00326 -0.00600 -0.00926 1.85470 A35 1.88339 -0.00008 0.00029 -0.00014 0.00016 1.88355 A36 1.89110 0.00046 0.00185 0.00435 0.00619 1.89730 A37 1.90581 -0.00066 0.00142 -0.00251 -0.00110 1.90471 A38 1.99959 0.00095 0.00721 0.03511 0.04110 2.04068 A39 1.82596 0.00000 0.01392 0.01337 0.02729 1.85326 D1 -3.11545 0.00062 0.00042 0.04690 0.04740 -3.06805 D2 -0.99555 0.00057 -0.00510 0.05401 0.04897 -0.94658 D3 1.12806 -0.00055 0.00193 0.03809 0.04010 1.16815 D4 -1.03611 0.00110 -0.00337 0.03501 0.03167 -1.00445 D5 1.08379 0.00105 -0.00888 0.04212 0.03324 1.11703 D6 -3.07579 -0.00007 -0.00185 0.02620 0.02437 -3.05142 D7 1.02479 0.00103 -0.00272 0.05110 0.04829 1.07308 D8 -3.13849 0.00098 -0.00824 0.05821 0.04986 -3.08863 D9 -1.01489 -0.00014 -0.00121 0.04229 0.04099 -0.97390 D10 3.03785 0.00029 -0.01722 0.00658 -0.01104 3.02681 D11 0.92510 0.00000 -0.01304 0.00897 -0.00358 0.92153 D12 -1.15426 0.00057 -0.01229 0.01374 0.00136 -1.15290 D13 1.08184 -0.00100 -0.01085 -0.05337 -0.06426 1.01758 D14 -3.09907 -0.00039 -0.01151 -0.06033 -0.07187 3.11224 D15 -0.97227 -0.00129 -0.01255 -0.07288 -0.08532 -1.05759 D16 1.00598 -0.00022 0.02291 -0.01252 0.01013 1.01612 D17 -1.07620 -0.00064 0.03221 -0.02002 0.01205 -1.06416 D18 3.04236 0.00062 0.02413 0.00173 0.02574 3.06811 D19 -1.08322 -0.00110 0.02667 -0.02659 -0.00003 -1.08325 D20 3.11778 -0.00152 0.03597 -0.03409 0.00188 3.11966 D21 0.95316 -0.00026 0.02788 -0.01234 0.01558 0.96874 D22 3.02364 0.00046 0.02145 -0.00352 0.01778 3.04142 D23 0.94146 0.00003 0.03075 -0.01102 0.01969 0.96115 D24 -1.22316 0.00130 0.02266 0.01073 0.03339 -1.18978 D25 3.06432 -0.00042 -0.01553 -0.04338 -0.05873 3.00559 D26 -1.15058 0.00008 -0.02231 -0.02540 -0.04791 -1.19850 D27 0.99495 -0.00024 -0.01987 -0.03864 -0.05849 0.93646 D28 -0.99105 -0.00012 -0.01832 0.03282 0.01485 -0.97619 D29 3.06100 0.00065 -0.01183 0.05050 0.03889 3.09989 D30 0.96717 0.00020 -0.01251 0.05018 0.03790 1.00507 D31 1.11600 0.00055 -0.02057 0.04884 0.02837 1.14437 D32 -1.11514 0.00132 -0.01407 0.06652 0.05241 -1.06273 D33 3.07421 0.00088 -0.01476 0.06620 0.05142 3.12563 D34 -3.05921 -0.00073 -0.01861 0.02397 0.00542 -3.05379 D35 0.99283 0.00004 -0.01212 0.04165 0.02946 1.02229 D36 -1.10100 -0.00041 -0.01280 0.04133 0.02847 -1.07253 D37 -1.16343 0.00022 -0.02486 -0.01132 -0.03626 -1.19969 D38 3.03704 -0.00012 -0.01890 -0.03389 -0.05261 2.98443 D39 0.98168 -0.00008 -0.01894 -0.02333 -0.04238 0.93931 D40 -1.32910 -0.00125 -0.00774 -0.10387 -0.11106 -1.44016 D41 0.96385 -0.00025 0.00123 -0.05999 -0.05862 0.90523 D42 2.93564 0.00014 0.00704 -0.06010 -0.05331 2.88232 D43 0.82476 -0.00095 -0.01834 -0.11929 -0.13720 0.68757 D44 3.11772 0.00006 -0.00937 -0.07542 -0.08476 3.03297 D45 -1.19368 0.00045 -0.00356 -0.07552 -0.07945 -1.27313 D46 2.98871 -0.00184 -0.01233 -0.13081 -0.14257 2.84614 D47 -1.00152 -0.00083 -0.00336 -0.08693 -0.09013 -1.09165 D48 0.97026 -0.00044 0.00245 -0.08703 -0.08482 0.88544 D49 3.04696 -0.00101 -0.03750 -0.11269 -0.15056 2.89639 D50 0.86770 -0.00121 -0.02409 -0.10603 -0.12980 0.73790 D51 -1.22335 -0.00019 -0.03415 -0.09750 -0.13159 -1.35495 D52 2.35257 -0.00091 -0.14875 -0.18693 -0.33613 2.01644 D53 -0.90865 0.00035 -0.12190 -0.18089 -0.30381 -1.21246 D54 0.10946 -0.00065 -0.15385 -0.22535 -0.37859 -0.26913 D55 3.13143 0.00062 -0.12700 -0.21932 -0.34627 2.78516 D56 -1.86215 -0.00226 -0.16038 -0.23554 -0.39523 -2.25739 D57 1.15981 -0.00099 -0.13354 -0.22950 -0.36291 0.79690 D58 -1.01034 0.00074 0.00945 0.05971 0.06941 -0.94093 D59 1.28614 -0.00058 0.00835 0.07572 0.08513 1.37127 D60 -3.03221 0.00077 0.00831 0.07794 0.08702 -2.94519 D61 3.05708 0.00094 0.01160 0.01996 0.03241 3.08949 D62 0.03033 0.00036 -0.01238 0.01870 0.00547 0.03579 Item Value Threshold Converged? Maximum Force 0.013904 0.002500 NO RMS Force 0.001971 0.001667 NO Maximum Displacement 0.828449 0.010000 NO RMS Displacement 0.143693 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530069 0.000000 3 C 2.484940 1.548793 0.000000 4 C 2.893393 2.517719 1.533056 0.000000 5 C 2.431702 2.939018 2.543012 1.559831 0.000000 6 C 3.242007 3.929578 3.301349 2.593180 1.537573 7 O 1.391086 2.394113 3.722968 4.141930 3.590770 8 O 2.406798 1.414308 2.452041 2.950883 3.497211 9 O 2.902753 2.457405 1.422444 2.387969 2.942565 10 O 4.186296 3.737039 2.370619 1.408764 2.508225 11 O 1.440000 2.447482 2.859481 2.441569 1.413101 12 O 3.073897 4.068235 3.777676 3.556622 2.454912 13 O 4.418872 4.950933 4.062829 3.155935 2.410880 14 H 1.093703 2.142194 2.698470 3.257956 2.696832 15 H 2.135060 1.103404 2.176239 3.470465 3.912548 16 H 3.449349 2.182085 1.101484 2.137618 3.479203 17 H 3.205535 2.678196 2.124193 1.099639 2.128401 18 H 3.308218 3.828438 3.455851 2.155645 1.098940 19 H 1.907239 3.222562 4.383482 4.589296 3.716323 20 H 3.243579 1.945666 2.677951 3.363147 4.219844 21 H 3.326183 2.693971 1.961691 3.235238 3.851502 22 H 4.671121 4.451083 3.216755 1.954633 2.576211 23 H 4.025890 4.966089 4.537443 4.298377 3.269960 6 7 8 9 10 6 C 0.000000 7 O 4.434715 0.000000 8 O 4.812615 2.756535 0.000000 9 O 2.994334 4.207840 3.698012 0.000000 10 O 2.924306 5.497430 4.211540 2.749953 0.000000 11 O 2.522769 2.276490 2.891214 3.404103 3.710302 12 O 1.379029 4.089134 5.155218 3.163802 4.071118 13 O 1.208529 5.629132 5.769304 3.680372 2.951080 14 H 2.956584 2.066911 3.336102 2.534511 4.332795 15 H 4.682709 2.679599 2.088367 2.678381 4.537090 16 H 4.262747 4.551830 2.686488 2.086544 2.576656 17 H 3.469107 4.214318 2.536145 3.315340 2.086420 18 H 2.073108 4.262703 4.081716 3.972865 2.847274 19 H 4.385413 0.972060 3.609746 4.725047 5.908660 20 H 5.492121 3.607609 0.970092 3.954059 4.429830 21 H 3.894937 4.473687 3.965171 0.969620 3.573007 22 H 2.855520 5.943217 4.837116 3.539686 0.969773 23 H 1.898224 5.009516 6.095667 3.723534 4.566758 11 12 13 14 15 11 O 0.000000 12 O 2.782049 0.000000 13 O 3.613140 2.274751 0.000000 14 H 2.066701 2.410381 4.130874 0.000000 15 H 3.371515 4.583399 5.713903 2.408485 0.000000 16 H 3.846963 4.827504 4.866369 3.722687 2.561823 17 H 2.653280 4.438095 4.016844 3.862380 3.708611 18 H 1.997063 3.152405 2.553261 3.693515 4.869106 19 H 2.358181 3.899662 5.567887 2.330213 3.566680 20 H 3.796050 5.887132 6.370846 4.056122 2.294494 21 H 4.119597 3.854889 4.583830 2.883622 2.509296 22 H 3.916494 4.166164 2.585687 4.829547 5.334525 23 H 3.737715 0.975515 2.309554 3.273270 5.412945 16 17 18 19 20 16 H 0.000000 17 H 2.423860 0.000000 18 H 4.255912 2.348360 0.000000 19 H 5.307553 4.715770 4.268451 0.000000 20 H 2.506989 2.900206 4.804962 4.509077 0.000000 21 H 2.303660 4.049486 4.901756 5.072966 4.072974 22 H 3.513109 2.459770 2.559524 6.231534 5.144861 23 H 5.531727 5.239361 3.845240 4.766222 6.793496 21 22 23 21 H 0.000000 22 H 4.422068 0.000000 23 H 4.354919 4.575618 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322893 -0.963893 0.186949 2 6 0 -1.775162 0.474936 0.444501 3 6 0 -0.503902 1.340375 0.628005 4 6 0 0.374119 1.234700 -0.624262 5 6 0 0.717958 -0.255806 -0.929614 6 6 0 1.901142 -0.797235 -0.110431 7 8 0 -2.425774 -1.768607 -0.079900 8 8 0 -2.560602 0.926762 -0.641410 9 8 0 0.270008 0.902226 1.738156 10 8 0 1.484575 2.079552 -0.430018 11 8 0 -0.460842 -1.034317 -0.964358 12 8 0 1.574760 -1.810982 0.765647 13 8 0 3.036886 -0.426506 -0.292608 14 1 0 -0.764454 -1.310322 1.061202 15 1 0 -2.350235 0.473068 1.386196 16 1 0 -0.788421 2.398478 0.740850 17 1 0 -0.249007 1.561869 -1.469176 18 1 0 1.105485 -0.293369 -1.957272 19 1 0 -2.073202 -2.637011 -0.337715 20 1 0 -2.935577 1.788387 -0.400424 21 1 0 -0.218005 1.095984 2.553302 22 1 0 2.161894 1.871515 -1.092150 23 1 0 2.411861 -2.092084 1.180223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1604600 0.7259475 0.5736372 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 943.6764850124 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.164102746 A.U. after 15 cycles Convg = 0.7990D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020433882 RMS 0.002065419 Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.87D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00362 0.00534 0.00617 0.01157 0.01328 Eigenvalues --- 0.01329 0.01367 0.01388 0.02824 0.03342 Eigenvalues --- 0.03755 0.04030 0.04725 0.04894 0.04981 Eigenvalues --- 0.05376 0.05582 0.05721 0.06078 0.06382 Eigenvalues --- 0.06610 0.06827 0.07299 0.07880 0.08988 Eigenvalues --- 0.09976 0.11014 0.14743 0.15623 0.16000 Eigenvalues --- 0.16007 0.16033 0.16254 0.16532 0.17406 Eigenvalues --- 0.18749 0.19830 0.20983 0.22229 0.25742 Eigenvalues --- 0.26519 0.27126 0.27207 0.29223 0.34069 Eigenvalues --- 0.34334 0.34388 0.34424 0.34504 0.35168 Eigenvalues --- 0.37433 0.38223 0.41331 0.41428 0.41520 Eigenvalues --- 0.41945 0.51308 0.51338 0.51352 0.51523 Eigenvalues --- 0.64597 0.85462 1.025301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.86623 0.13377 Cosine: 0.960 > 0.500 Length: 1.042 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03629152 RMS(Int)= 0.00111830 Iteration 2 RMS(Cart)= 0.00125514 RMS(Int)= 0.00013212 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00013210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013210 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89141 0.00018 0.00026 -0.00298 -0.00271 2.88870 R2 2.62877 -0.00122 -0.00176 0.00567 0.00391 2.63269 R3 2.72121 -0.00149 -0.00166 -0.00263 -0.00417 2.71704 R4 2.06680 0.00202 0.00185 0.00153 0.00337 2.07017 R5 2.92679 -0.00088 -0.00028 -0.00520 -0.00551 2.92128 R6 2.67265 0.00092 -0.00039 0.00605 0.00567 2.67832 R7 2.08513 0.00013 0.00036 -0.00142 -0.00107 2.08406 R8 2.89706 -0.00125 -0.00028 -0.00215 -0.00256 2.89450 R9 2.68803 -0.00118 -0.00102 0.00201 0.00099 2.68902 R10 2.08150 0.00053 0.00046 -0.00015 0.00031 2.08182 R11 2.94765 -0.00132 -0.00173 0.00218 0.00044 2.94809 R12 2.66218 0.00016 -0.00066 0.00609 0.00543 2.66761 R13 2.07802 -0.00029 0.00062 -0.00263 -0.00201 2.07600 R14 2.90559 -0.00496 0.00329 -0.02613 -0.02283 2.88276 R15 2.67037 -0.00087 0.00051 0.00062 0.00119 2.67156 R16 2.07670 -0.00120 0.00014 -0.00286 -0.00272 2.07398 R17 2.60599 -0.02043 0.00025 -0.03623 -0.03597 2.57001 R18 2.28379 0.00071 -0.00154 0.00974 0.00820 2.29199 R19 1.83693 -0.00084 -0.00021 -0.00038 -0.00059 1.83634 R20 1.83321 -0.00042 -0.00012 0.00002 -0.00010 1.83311 R21 1.83232 -0.00011 -0.00003 0.00042 0.00039 1.83271 R22 1.83261 0.00042 -0.00014 0.00172 0.00158 1.83419 R23 1.84346 0.00011 0.00225 -0.01226 -0.01001 1.83345 A1 1.91976 -0.00052 -0.00004 -0.00386 -0.00393 1.91583 A2 1.93641 0.00086 -0.00003 0.00635 0.00646 1.94287 A3 1.89045 -0.00025 -0.00185 0.00635 0.00444 1.89488 A4 1.86812 -0.00005 0.00173 -0.00192 -0.00019 1.86792 A5 1.95510 0.00020 0.00108 -0.00803 -0.00692 1.94818 A6 1.89435 -0.00021 -0.00088 0.00116 0.00019 1.89454 A7 1.87841 -0.00007 -0.00108 0.01289 0.01175 1.89016 A8 1.91275 -0.00034 -0.00093 -0.00353 -0.00443 1.90832 A9 1.87142 0.00052 -0.00027 0.00668 0.00636 1.87778 A10 1.94797 0.00048 0.00082 -0.00643 -0.00562 1.94235 A11 1.90458 -0.00013 -0.00025 0.00257 0.00225 1.90683 A12 1.94591 -0.00044 0.00156 -0.01079 -0.00923 1.93668 A13 1.91219 -0.00028 -0.00211 0.00585 0.00342 1.91561 A14 1.94650 -0.00150 -0.00147 -0.00423 -0.00561 1.94089 A15 1.91441 0.00094 0.00031 -0.00274 -0.00242 1.91199 A16 1.88039 0.00106 0.00203 0.00486 0.00702 1.88741 A17 1.87322 0.00027 -0.00086 0.00755 0.00680 1.88003 A18 1.93529 -0.00042 0.00206 -0.01048 -0.00853 1.92676 A19 1.93052 0.00061 0.00039 0.01533 0.01565 1.94618 A20 1.87285 0.00133 0.00156 0.00767 0.00950 1.88235 A21 1.85727 0.00008 -0.00317 0.00904 0.00578 1.86306 A22 2.01119 -0.00209 0.00145 -0.02128 -0.01994 1.99124 A23 1.83258 -0.00018 -0.00136 0.00247 0.00094 1.83352 A24 1.95432 0.00037 0.00064 -0.01090 -0.01042 1.94390 A25 1.98429 -0.00108 0.00403 -0.01041 -0.00625 1.97805 A26 1.92556 0.00115 -0.00275 0.01394 0.01107 1.93663 A27 1.86864 -0.00009 0.00358 -0.00773 -0.00411 1.86453 A28 2.04995 -0.00104 -0.00564 -0.01401 -0.01974 2.03020 A29 1.78731 0.00114 0.00258 0.01220 0.01499 1.80229 A30 1.82590 0.00011 -0.00104 0.00768 0.00672 1.83262 A31 1.99896 -0.00042 -0.00734 0.01666 0.00868 2.00763 A32 2.13511 -0.00046 0.00819 -0.01873 -0.01119 2.12392 A33 2.14563 0.00100 -0.00124 0.00768 0.00579 2.15142 A34 1.85470 0.00105 0.00124 0.00038 0.00162 1.85632 A35 1.88355 -0.00046 -0.00002 -0.00581 -0.00583 1.87771 A36 1.89730 -0.00076 -0.00083 -0.00724 -0.00807 1.88923 A37 1.90471 -0.00056 0.00015 -0.00791 -0.00777 1.89694 A38 2.04068 -0.00097 -0.00550 0.00474 -0.00083 2.03985 A39 1.85326 -0.00321 -0.00365 0.01223 0.00858 1.86183 D1 -3.06805 -0.00049 -0.00634 0.00950 0.00322 -3.06484 D2 -0.94658 -0.00015 -0.00655 0.00750 0.00094 -0.94564 D3 1.16815 -0.00057 -0.00536 -0.00355 -0.00895 1.15920 D4 -1.00445 -0.00035 -0.00424 0.00863 0.00448 -0.99997 D5 1.11703 -0.00001 -0.00445 0.00663 0.00220 1.11923 D6 -3.05142 -0.00043 -0.00326 -0.00443 -0.00769 -3.05911 D7 1.07308 -0.00025 -0.00646 0.01775 0.01137 1.08445 D8 -3.08863 0.00009 -0.00667 0.01574 0.00909 -3.07954 D9 -0.97390 -0.00033 -0.00548 0.00469 -0.00080 -0.97469 D10 3.02681 0.00069 0.00148 0.03423 0.03576 3.06257 D11 0.92153 -0.00002 0.00048 0.02992 0.03032 0.95185 D12 -1.15290 0.00015 -0.00018 0.03431 0.03415 -1.11874 D13 1.01758 -0.00077 0.00860 -0.02066 -0.01207 1.00551 D14 3.11224 -0.00095 0.00961 -0.02289 -0.01326 3.09898 D15 -1.05759 -0.00085 0.01141 -0.03293 -0.02152 -1.07911 D16 1.01612 -0.00072 -0.00136 -0.02286 -0.02423 0.99188 D17 -1.06416 -0.00092 -0.00161 -0.03006 -0.03167 -1.09582 D18 3.06811 -0.00001 -0.00344 -0.01186 -0.01537 3.05274 D19 -1.08325 -0.00054 0.00000 -0.02296 -0.02294 -1.10619 D20 3.11966 -0.00074 -0.00025 -0.03016 -0.03037 3.08929 D21 0.96874 0.00017 -0.00208 -0.01196 -0.01408 0.95466 D22 3.04142 -0.00021 -0.00238 -0.00666 -0.00902 3.03240 D23 0.96115 -0.00041 -0.00263 -0.01386 -0.01645 0.94470 D24 -1.18978 0.00049 -0.00447 0.00434 -0.00015 -1.18993 D25 3.00559 0.00000 0.00786 -0.00571 0.00217 3.00775 D26 -1.19850 -0.00000 0.00641 0.00400 0.01038 -1.18811 D27 0.93646 -0.00015 0.00782 -0.00504 0.00279 0.93924 D28 -0.97619 0.00088 -0.00199 0.03957 0.03755 -0.93865 D29 3.09989 0.00218 -0.00520 0.05080 0.04550 -3.13780 D30 1.00507 0.00101 -0.00507 0.05477 0.04962 1.05469 D31 1.14437 -0.00046 -0.00380 0.04087 0.03709 1.18146 D32 -1.06273 0.00084 -0.00701 0.05211 0.04504 -1.01769 D33 3.12563 -0.00033 -0.00688 0.05607 0.04916 -3.10839 D34 -3.05379 -0.00024 -0.00073 0.03523 0.03456 -3.01923 D35 1.02229 0.00106 -0.00394 0.04646 0.04251 1.06480 D36 -1.07253 -0.00011 -0.00381 0.05043 0.04663 -1.02590 D37 -1.19969 -0.00006 0.00485 0.01796 0.02266 -1.17702 D38 2.98443 0.00050 0.00704 0.01018 0.01732 3.00175 D39 0.93931 -0.00022 0.00567 0.00401 0.00973 0.94904 D40 -1.44016 0.00082 0.01486 -0.02360 -0.00881 -1.44898 D41 0.90523 -0.00059 0.00784 -0.04010 -0.03240 0.87283 D42 2.88232 0.00005 0.00713 -0.02833 -0.02121 2.86111 D43 0.68757 0.00153 0.01835 -0.01698 0.00126 0.68883 D44 3.03297 0.00011 0.01134 -0.03349 -0.02233 3.01064 D45 -1.27313 0.00076 0.01063 -0.02172 -0.01114 -1.28427 D46 2.84614 0.00054 0.01907 -0.04258 -0.02353 2.82261 D47 -1.09165 -0.00088 0.01206 -0.05908 -0.04711 -1.13876 D48 0.88544 -0.00023 0.01135 -0.04731 -0.03592 0.84952 D49 2.89639 -0.00136 0.02014 -0.08985 -0.06974 2.82666 D50 0.73790 -0.00174 0.01736 -0.10110 -0.08358 0.65433 D51 -1.35495 -0.00024 0.01760 -0.08025 -0.06277 -1.41772 D52 2.01644 -0.00038 0.04496 -0.01216 0.03300 2.04944 D53 -1.21246 0.00119 0.04064 0.05829 0.09900 -1.11346 D54 -0.26913 0.00010 0.05064 -0.00788 0.04273 -0.22640 D55 2.78516 0.00168 0.04632 0.06256 0.10873 2.89389 D56 -2.25739 -0.00030 0.05287 -0.01878 0.03410 -2.22328 D57 0.79690 0.00128 0.04854 0.05166 0.10010 0.89701 D58 -0.94093 0.00123 -0.00928 0.03433 0.02501 -0.91592 D59 1.37127 -0.00021 -0.01139 0.01964 0.00807 1.37934 D60 -2.94519 0.00075 -0.01164 0.03284 0.02101 -2.92418 D61 3.08949 0.00129 -0.00434 0.05611 0.05196 3.14146 D62 0.03579 -0.00021 -0.00073 -0.01333 -0.01425 0.02154 Item Value Threshold Converged? Maximum Force 0.020434 0.002500 NO RMS Force 0.002065 0.001667 NO Maximum Displacement 0.179272 0.010000 NO RMS Displacement 0.036227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528635 0.000000 3 C 2.492048 1.545875 0.000000 4 C 2.892205 2.517262 1.531704 0.000000 5 C 2.429726 2.936806 2.555791 1.560062 0.000000 6 C 3.217941 3.909823 3.307258 2.578018 1.525492 7 O 1.393157 2.391276 3.726436 4.144672 3.591004 8 O 2.404244 1.417306 2.447329 2.960264 3.493487 9 O 2.925652 2.450683 1.422966 2.393361 2.988476 10 O 4.178703 3.743918 2.380009 1.411637 2.494852 11 O 1.437793 2.449906 2.873774 2.451606 1.413728 12 O 3.059848 4.068857 3.810762 3.548002 2.435607 13 O 4.383219 4.891365 4.000354 3.089204 2.396292 14 H 1.095487 2.145542 2.718600 3.261023 2.704546 15 H 2.138188 1.102838 2.174929 3.469529 3.915100 16 H 3.452389 2.177859 1.101649 2.141679 3.489947 17 H 3.235205 2.708000 2.126641 1.098574 2.128583 18 H 3.306919 3.821429 3.458601 2.151685 1.097501 19 H 1.909923 3.222171 4.393931 4.604974 3.731845 20 H 3.239218 1.944343 2.663717 3.367858 4.213904 21 H 3.335329 2.670476 1.956914 3.236919 3.888426 22 H 4.629447 4.441380 3.213364 1.952635 2.522378 23 H 3.993059 4.936122 4.533208 4.268048 3.249533 6 7 8 9 10 6 C 0.000000 7 O 4.413442 0.000000 8 O 4.793492 2.748093 0.000000 9 O 3.045153 4.225831 3.692465 0.000000 10 O 2.888929 5.495861 4.238283 2.742427 0.000000 11 O 2.497662 2.276186 2.893623 3.442498 3.709060 12 O 1.359993 4.070409 5.145090 3.258175 4.042181 13 O 1.212871 5.611056 5.723057 3.640266 2.830432 14 H 2.941516 2.065370 3.338662 2.573974 4.322401 15 H 4.670791 2.676671 2.084097 2.664959 4.543760 16 H 4.276114 4.547198 2.671630 2.081121 2.613126 17 H 3.451103 4.251710 2.578072 3.320939 2.080896 18 H 2.073617 4.264789 4.070136 4.012514 2.832173 19 H 4.371307 0.971748 3.612957 4.749162 5.913376 20 H 5.472616 3.598547 0.970040 3.931325 4.459491 21 H 3.947434 4.472824 3.937025 0.969826 3.578031 22 H 2.751556 5.911810 4.865309 3.508386 0.970611 23 H 1.883653 4.980221 6.065590 3.763996 4.508526 11 12 13 14 15 11 O 0.000000 12 O 2.742531 0.000000 13 O 3.603869 2.265012 0.000000 14 H 2.066269 2.414564 4.095286 0.000000 15 H 3.375231 4.602032 5.653278 2.417679 0.000000 16 H 3.856201 4.868786 4.805760 3.742961 2.558943 17 H 2.687595 4.429332 3.954574 3.891146 3.734193 18 H 2.001587 3.129407 2.580726 3.702549 4.866007 19 H 2.372963 3.869552 5.574555 2.316050 3.558525 20 H 3.797312 5.881513 6.311959 4.056858 2.285163 21 H 4.143507 3.960638 4.552130 2.917083 2.476138 22 H 3.881441 4.056356 2.405794 4.771675 5.322068 23 H 3.701390 0.970218 2.305359 3.244652 5.393510 16 17 18 19 20 16 H 0.000000 17 H 2.414763 0.000000 18 H 4.252978 2.331587 0.000000 19 H 5.310804 4.769160 4.294781 0.000000 20 H 2.480560 2.931202 4.789944 4.509440 0.000000 21 H 2.293672 4.048117 4.932753 5.076044 4.026559 22 H 3.550480 2.472329 2.518643 6.202146 5.185337 23 H 5.537699 5.212882 3.836774 4.733426 6.762759 21 22 23 21 H 0.000000 22 H 4.404909 0.000000 23 H 4.411511 4.441371 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326577 0.946587 0.203864 2 6 0 1.760369 -0.501054 0.433833 3 6 0 0.490873 -1.368713 0.592820 4 6 0 -0.400693 -1.213128 -0.642907 5 6 0 -0.714963 0.286520 -0.936308 6 6 0 -1.874102 0.833964 -0.109368 7 8 0 2.444815 1.740052 -0.042802 8 8 0 2.546438 -0.935293 -0.662655 9 8 0 -0.261782 -0.975275 1.734551 10 8 0 -1.546513 -2.015614 -0.453614 11 8 0 0.468960 1.059102 -0.944649 12 8 0 -1.548657 1.847073 0.737553 13 8 0 -3.001194 0.401871 -0.227749 14 1 0 0.774739 1.289700 1.085817 15 1 0 2.340516 -0.530195 1.371294 16 1 0 0.776770 -2.429923 0.668496 17 1 0 0.189606 -1.554726 -1.504140 18 1 0 -1.093965 0.336378 -1.965084 19 1 0 2.109662 2.627670 -0.252804 20 1 0 2.908051 -1.806702 -0.437131 21 1 0 0.253200 -1.192186 2.527209 22 1 0 -2.238159 -1.719769 -1.066955 23 1 0 -2.365312 2.099372 1.196619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1639233 0.7307657 0.5754469 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 945.1701023293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.165289768 A.U. after 15 cycles Convg = 0.8238D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009502670 RMS 0.001191619 Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 3.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00362 0.00559 0.00654 0.00898 0.01231 Eigenvalues --- 0.01330 0.01336 0.01386 0.02810 0.03447 Eigenvalues --- 0.03927 0.04534 0.04686 0.04922 0.04986 Eigenvalues --- 0.05329 0.05640 0.05825 0.06011 0.06457 Eigenvalues --- 0.06720 0.06925 0.07186 0.07894 0.09165 Eigenvalues --- 0.10193 0.11035 0.14869 0.15976 0.15998 Eigenvalues --- 0.16008 0.16053 0.16187 0.16666 0.17796 Eigenvalues --- 0.18819 0.19827 0.20825 0.22481 0.25900 Eigenvalues --- 0.26750 0.27087 0.27258 0.29158 0.34205 Eigenvalues --- 0.34340 0.34373 0.34432 0.34441 0.34812 Eigenvalues --- 0.37411 0.38187 0.41305 0.41457 0.41507 Eigenvalues --- 0.41933 0.51291 0.51342 0.51380 0.51526 Eigenvalues --- 0.60222 0.78966 1.016171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.620 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.05661 -0.03171 -0.02490 Cosine: 0.990 > 0.840 Length: 1.018 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04518795 RMS(Int)= 0.00292761 Iteration 2 RMS(Cart)= 0.00283642 RMS(Int)= 0.00004384 Iteration 3 RMS(Cart)= 0.00001016 RMS(Int)= 0.00004287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88870 -0.00050 -0.00020 -0.00237 -0.00255 2.88615 R2 2.63269 -0.00231 0.00055 -0.00357 -0.00302 2.62967 R3 2.71704 -0.00149 0.00007 -0.00421 -0.00414 2.71290 R4 2.07017 0.00116 -0.00015 0.00459 0.00444 2.07461 R5 2.92128 -0.00018 -0.00026 -0.00439 -0.00460 2.91668 R6 2.67832 0.00052 0.00039 0.00323 0.00362 2.68194 R7 2.08406 0.00032 -0.00013 0.00020 0.00007 2.08413 R8 2.89450 -0.00137 -0.00009 -0.00585 -0.00595 2.88855 R9 2.68902 -0.00048 0.00025 -0.00088 -0.00064 2.68838 R10 2.08182 0.00046 -0.00007 0.00114 0.00107 2.08289 R11 2.94809 0.00067 0.00035 0.00447 0.00479 2.95287 R12 2.66761 -0.00113 0.00043 -0.00108 -0.00065 2.66695 R13 2.07600 0.00036 -0.00023 -0.00000 -0.00023 2.07577 R14 2.88276 0.00125 -0.00191 -0.01132 -0.01323 2.86954 R15 2.67156 -0.00015 -0.00003 -0.00101 -0.00108 2.67048 R16 2.07398 -0.00026 -0.00018 -0.00304 -0.00322 2.07076 R17 2.57001 -0.00950 -0.00208 -0.02658 -0.02867 2.54135 R18 2.29199 -0.00167 0.00075 0.00323 0.00398 2.29598 R19 1.83634 -0.00066 0.00001 -0.00136 -0.00136 1.83498 R20 1.83311 -0.00033 0.00002 -0.00062 -0.00060 1.83251 R21 1.83271 -0.00026 0.00003 -0.00036 -0.00033 1.83237 R22 1.83419 -0.00049 0.00012 0.00019 0.00031 1.83449 R23 1.83345 0.00525 -0.00099 0.00143 0.00044 1.83389 A1 1.91583 -0.00071 -0.00022 -0.00371 -0.00392 1.91190 A2 1.94287 0.00058 0.00037 0.00758 0.00788 1.95075 A3 1.89488 -0.00049 0.00060 -0.00408 -0.00349 1.89139 A4 1.86792 0.00032 -0.00033 0.00509 0.00479 1.87271 A5 1.94818 0.00052 -0.00059 -0.00050 -0.00111 1.94707 A6 1.89454 -0.00018 0.00017 -0.00412 -0.00393 1.89061 A7 1.89016 -0.00001 0.00087 0.00147 0.00232 1.89248 A8 1.90832 -0.00023 -0.00008 0.00004 -0.00004 1.90828 A9 1.87778 -0.00011 0.00041 -0.00127 -0.00087 1.87691 A10 1.94235 0.00040 -0.00047 0.00039 -0.00009 1.94226 A11 1.90683 -0.00015 0.00017 0.00262 0.00279 1.90962 A12 1.93668 0.00009 -0.00081 -0.00319 -0.00400 1.93268 A13 1.91561 0.00004 0.00059 -0.00200 -0.00151 1.91410 A14 1.94089 -0.00044 -0.00004 -0.00810 -0.00811 1.93278 A15 1.91199 0.00007 -0.00019 0.00390 0.00372 1.91571 A16 1.88741 0.00009 0.00002 0.00075 0.00076 1.88818 A17 1.88003 -0.00015 0.00055 0.00360 0.00417 1.88420 A18 1.92676 0.00040 -0.00087 0.00213 0.00125 1.92801 A19 1.94618 -0.00025 0.00081 0.00362 0.00430 1.95048 A20 1.88235 -0.00052 0.00025 0.00058 0.00092 1.88327 A21 1.86306 -0.00002 0.00092 0.00312 0.00404 1.86709 A22 1.99124 0.00080 -0.00140 -0.00563 -0.00700 1.98424 A23 1.83352 -0.00035 0.00031 -0.00318 -0.00287 1.83065 A24 1.94390 0.00031 -0.00071 0.00207 0.00131 1.94521 A25 1.97805 -0.00064 -0.00110 -0.01322 -0.01429 1.96376 A26 1.93663 0.00042 0.00114 0.01097 0.01193 1.94857 A27 1.86453 0.00026 -0.00090 0.00014 -0.00073 1.86380 A28 2.03020 0.00010 -0.00007 -0.00588 -0.00588 2.02432 A29 1.80229 0.00039 0.00037 0.00931 0.00963 1.81192 A30 1.83262 -0.00051 0.00057 0.00015 0.00077 1.83339 A31 2.00763 -0.00116 0.00186 0.00621 0.00801 2.01564 A32 2.12392 0.00172 -0.00216 -0.00798 -0.01020 2.11372 A33 2.15142 -0.00059 0.00056 0.00173 0.00224 2.15365 A34 1.85632 0.00070 -0.00014 0.00473 0.00459 1.86091 A35 1.87771 0.00029 -0.00033 -0.00116 -0.00149 1.87622 A36 1.88923 0.00006 -0.00030 -0.00279 -0.00309 1.88614 A37 1.89694 0.00091 -0.00047 0.00236 0.00189 1.89883 A38 2.03985 -0.00056 0.00098 0.00067 0.00138 2.04123 A39 1.86183 -0.00330 0.00116 -0.01359 -0.01242 1.84941 D1 -3.06484 -0.00050 0.00136 -0.01049 -0.00910 -3.07394 D2 -0.94564 -0.00017 0.00127 -0.00909 -0.00781 -0.95345 D3 1.15920 -0.00025 0.00049 -0.01367 -0.01317 1.14603 D4 -0.99997 -0.00021 0.00104 -0.00186 -0.00079 -1.00075 D5 1.11923 0.00013 0.00095 -0.00047 0.00050 1.11973 D6 -3.05911 0.00004 0.00017 -0.00505 -0.00486 -3.06397 D7 1.08445 -0.00039 0.00185 -0.00495 -0.00310 1.08135 D8 -3.07954 -0.00005 0.00176 -0.00356 -0.00181 -3.08135 D9 -0.97469 -0.00014 0.00098 -0.00813 -0.00717 -0.98187 D10 3.06257 0.00054 0.00175 0.02659 0.02831 3.09087 D11 0.95185 0.00007 0.00163 0.01650 0.01816 0.97001 D12 -1.11874 -0.00021 0.00197 0.01864 0.02060 -1.09814 D13 1.00551 -0.00017 -0.00228 -0.02078 -0.02311 0.98241 D14 3.09898 -0.00050 -0.00254 -0.01773 -0.02026 3.07872 D15 -1.07911 0.00020 -0.00334 -0.01771 -0.02105 -1.10016 D16 0.99188 -0.00006 -0.00112 0.00414 0.00301 0.99489 D17 -1.09582 0.00008 -0.00149 0.00964 0.00812 -1.08770 D18 3.05274 -0.00017 -0.00023 0.00967 0.00942 3.06215 D19 -1.10619 -0.00000 -0.00130 0.00291 0.00162 -1.10458 D20 3.08929 0.00014 -0.00167 0.00841 0.00673 3.09602 D21 0.95466 -0.00012 -0.00041 0.00844 0.00802 0.96268 D22 3.03240 -0.00028 -0.00007 0.00488 0.00481 3.03722 D23 0.94470 -0.00014 -0.00044 0.01037 0.00993 0.95463 D24 -1.18993 -0.00040 0.00082 0.01040 0.01122 -1.17871 D25 3.00775 -0.00013 -0.00134 -0.01411 -0.01544 2.99232 D26 -1.18811 -0.00005 -0.00061 -0.01202 -0.01264 -1.20076 D27 0.93924 0.00010 -0.00130 -0.01063 -0.01193 0.92731 D28 -0.93865 0.00025 0.00250 0.00627 0.00876 -0.92988 D29 -3.13780 -0.00022 0.00354 0.01055 0.01409 -3.12371 D30 1.05469 -0.00030 0.00375 0.00610 0.00984 1.06453 D31 1.18146 -0.00020 0.00281 -0.00436 -0.00157 1.17990 D32 -1.01769 -0.00068 0.00385 -0.00009 0.00376 -1.01393 D33 -3.10839 -0.00076 0.00406 -0.00453 -0.00049 -3.10887 D34 -3.01923 0.00024 0.00209 0.00058 0.00267 -3.01656 D35 1.06480 -0.00024 0.00314 0.00485 0.00800 1.07280 D36 -1.02590 -0.00032 0.00335 0.00041 0.00375 -1.02215 D37 -1.17702 0.00003 0.00038 0.00190 0.00225 -1.17478 D38 3.00175 0.00018 -0.00033 0.00882 0.00853 3.01028 D39 0.94904 0.00009 -0.00050 0.00283 0.00232 0.95136 D40 -1.44898 -0.00002 -0.00326 -0.00868 -0.01193 -1.46091 D41 0.87283 -0.00007 -0.00329 -0.01894 -0.02231 0.85052 D42 2.86111 -0.00033 -0.00253 -0.01319 -0.01577 2.84534 D43 0.68883 -0.00030 -0.00334 -0.00931 -0.01264 0.67619 D44 3.01064 -0.00035 -0.00337 -0.01957 -0.02301 2.98762 D45 -1.28427 -0.00061 -0.00261 -0.01383 -0.01648 -1.30074 D46 2.82261 0.00032 -0.00488 -0.01232 -0.01715 2.80546 D47 -1.13876 0.00027 -0.00491 -0.02258 -0.02752 -1.16629 D48 0.84952 0.00001 -0.00415 -0.01684 -0.02099 0.82853 D49 2.82666 -0.00157 -0.00770 -0.19175 -0.19948 2.62718 D50 0.65433 -0.00141 -0.00796 -0.19296 -0.20088 0.45345 D51 -1.41772 -0.00173 -0.00683 -0.18646 -0.19329 -1.61102 D52 2.04944 0.00049 -0.00650 -0.05737 -0.06384 1.98559 D53 -1.11346 -0.00114 -0.00196 -0.05930 -0.06128 -1.17474 D54 -0.22640 0.00041 -0.00701 -0.05447 -0.06144 -0.28784 D55 2.89389 -0.00121 -0.00247 -0.05639 -0.05887 2.83502 D56 -2.22328 0.00073 -0.00791 -0.05786 -0.06576 -2.28904 D57 0.89701 -0.00090 -0.00337 -0.05979 -0.06319 0.83381 D58 -0.91592 0.00035 0.00314 0.03065 0.03384 -0.88209 D59 1.37934 -0.00007 0.00258 0.01666 0.01923 1.39857 D60 -2.92418 0.00013 0.00336 0.02519 0.02854 -2.89564 D61 3.14146 -0.00050 0.00375 0.01769 0.02151 -3.12022 D62 0.02154 0.00112 -0.00067 0.01978 0.01904 0.04059 Item Value Threshold Converged? Maximum Force 0.009503 0.002500 NO RMS Force 0.001192 0.001667 YES Maximum Displacement 0.243276 0.010000 NO RMS Displacement 0.045155 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527285 0.000000 3 C 2.491060 1.543439 0.000000 4 C 2.890579 2.511361 1.528557 0.000000 5 C 2.428394 2.932309 2.559036 1.562594 0.000000 6 C 3.217207 3.902539 3.300569 2.562175 1.518493 7 O 1.391560 2.385582 3.721527 4.143753 3.590574 8 O 2.404623 1.419221 2.446749 2.954684 3.483297 9 O 2.912042 2.441562 1.422629 2.391157 2.991532 10 O 4.171284 3.738824 2.377934 1.411292 2.491076 11 O 1.435603 2.453549 2.881883 2.463268 1.413157 12 O 3.053412 4.034155 3.752895 3.497961 2.423198 13 O 4.391215 4.903809 4.025098 3.088669 2.385026 14 H 1.097836 2.143506 2.714875 3.258499 2.710157 15 H 2.136390 1.102877 2.174881 3.465563 3.914844 16 H 3.453560 2.178874 1.102216 2.142477 3.495097 17 H 3.243730 2.710431 2.126868 1.098450 2.128453 18 H 3.301344 3.808939 3.456325 2.152110 1.095797 19 H 1.911131 3.219591 4.395123 4.618451 3.747999 20 H 3.237463 1.944795 2.668199 3.370403 4.210909 21 H 3.315751 2.656934 1.954419 3.233385 3.888980 22 H 4.563993 4.409428 3.178237 1.953704 2.461525 23 H 3.991435 4.903187 4.471097 4.207983 3.230721 6 7 8 9 10 6 C 0.000000 7 O 4.415994 0.000000 8 O 4.780295 2.746809 0.000000 9 O 3.042895 4.206861 3.687793 0.000000 10 O 2.856560 5.490029 4.238342 2.739031 0.000000 11 O 2.486602 2.277153 2.900572 3.435255 3.711805 12 O 1.344823 4.086777 5.119622 3.176583 3.961287 13 O 1.214979 5.614756 5.718080 3.690149 2.820625 14 H 2.950172 2.065046 3.339890 2.554048 4.309526 15 H 4.672019 2.663713 2.082982 2.660631 4.541033 16 H 4.268151 4.544184 2.677390 2.082145 2.618763 17 H 3.434115 4.263126 2.579336 3.320824 2.081409 18 H 2.073955 4.260685 4.047146 4.015489 2.833872 19 H 4.386906 0.971030 3.619834 4.729751 5.919036 20 H 5.464514 3.589586 0.969722 3.932629 4.471728 21 H 3.946816 4.444063 3.929160 0.969650 3.577476 22 H 2.575605 5.862313 4.888273 3.405709 0.970773 23 H 1.862306 5.003265 6.038655 3.680738 4.406948 11 12 13 14 15 11 O 0.000000 12 O 2.740186 0.000000 13 O 3.586458 2.254638 0.000000 14 H 2.063298 2.404548 4.120717 0.000000 15 H 3.376533 4.569775 5.681864 2.416388 0.000000 16 H 3.869614 4.805944 4.830735 3.738695 2.558130 17 H 2.711633 4.395266 3.936097 3.897994 3.735757 18 H 2.000435 3.141707 2.554305 3.707560 4.857280 19 H 2.386770 3.908460 5.585307 2.310738 3.542168 20 H 3.807398 5.849623 6.318842 4.054987 2.278132 21 H 4.131631 3.880787 4.607262 2.890193 2.465328 22 H 3.839378 3.835801 2.216035 4.664013 5.279109 23 H 3.696557 0.970450 2.282253 3.243945 5.366025 16 17 18 19 20 16 H 0.000000 17 H 2.417902 0.000000 18 H 4.252536 2.322329 0.000000 19 H 5.313725 4.798281 4.314541 0.000000 20 H 2.492720 2.939383 4.774819 4.507915 0.000000 21 H 2.292964 4.046594 4.932454 5.042599 4.023596 22 H 3.559299 2.546436 2.514942 6.154299 5.234760 23 H 5.465657 5.166380 3.839787 4.778443 6.728175 21 22 23 21 H 0.000000 22 H 4.311793 0.000000 23 H 4.331559 4.178593 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332645 -0.941868 0.203649 2 6 0 -1.759400 0.508798 0.418236 3 6 0 -0.490254 1.371524 0.583093 4 6 0 0.407664 1.205325 -0.642715 5 6 0 0.711720 -0.298640 -0.938248 6 6 0 1.867347 -0.831901 -0.110009 7 8 0 -2.456300 -1.727173 -0.035382 8 8 0 -2.534650 0.939388 -0.689810 9 8 0 0.246931 0.968950 1.731294 10 8 0 1.564237 1.988973 -0.442768 11 8 0 -0.466140 -1.079426 -0.932662 12 8 0 1.545236 -1.774376 0.793613 13 8 0 3.001537 -0.432829 -0.284733 14 1 0 -0.788013 -1.277840 1.095694 15 1 0 -2.351858 0.546939 1.347684 16 1 0 -0.769731 2.435091 0.657910 17 1 0 -0.167872 1.552892 -1.511362 18 1 0 1.082274 -0.350170 -1.968202 19 1 0 -2.134509 -2.626292 -0.211262 20 1 0 -2.903763 1.808108 -0.467457 21 1 0 -0.277885 1.186422 2.517102 22 1 0 2.306914 1.575866 -0.911995 23 1 0 2.371033 -1.998500 1.251436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1784663 0.7285838 0.5792450 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 947.2805161027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.166365073 A.U. after 15 cycles Convg = 0.8316D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005790943 RMS 0.000855994 Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 3.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00480 0.00594 0.00693 0.01200 Eigenvalues --- 0.01330 0.01348 0.01393 0.02812 0.03440 Eigenvalues --- 0.03964 0.04444 0.04695 0.04941 0.05008 Eigenvalues --- 0.05380 0.05757 0.05828 0.06409 0.06478 Eigenvalues --- 0.06718 0.06978 0.07325 0.07891 0.09246 Eigenvalues --- 0.10209 0.11218 0.14956 0.15738 0.16000 Eigenvalues --- 0.16021 0.16047 0.16507 0.16675 0.17850 Eigenvalues --- 0.18837 0.19843 0.20895 0.22859 0.25895 Eigenvalues --- 0.26749 0.27238 0.27293 0.30306 0.34265 Eigenvalues --- 0.34325 0.34392 0.34433 0.34469 0.37009 Eigenvalues --- 0.38061 0.40690 0.41290 0.41491 0.41812 Eigenvalues --- 0.43109 0.51275 0.51339 0.51423 0.51526 Eigenvalues --- 0.70170 0.75375 1.059541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.821 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.86193 -0.86193 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.05531659 RMS(Int)= 0.05517701 Iteration 2 RMS(Cart)= 0.02960171 RMS(Int)= 0.02416030 Iteration 3 RMS(Cart)= 0.02285796 RMS(Int)= 0.00183079 Iteration 4 RMS(Cart)= 0.00180774 RMS(Int)= 0.00019138 Iteration 5 RMS(Cart)= 0.00000728 RMS(Int)= 0.00019134 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88615 0.00011 -0.00184 -0.00087 -0.00260 2.88356 R2 2.62967 -0.00114 -0.00218 -0.00514 -0.00731 2.62236 R3 2.71290 -0.00023 -0.00298 -0.00789 -0.01087 2.70203 R4 2.07461 -0.00027 0.00320 0.00670 0.00990 2.08451 R5 2.91668 0.00095 -0.00332 -0.00239 -0.00551 2.91117 R6 2.68194 0.00006 0.00261 0.00729 0.00989 2.69183 R7 2.08413 0.00021 0.00005 0.00033 0.00038 2.08452 R8 2.88855 0.00096 -0.00429 -0.00403 -0.00832 2.88023 R9 2.68838 0.00046 -0.00046 0.00130 0.00084 2.68922 R10 2.08289 0.00002 0.00077 0.00143 0.00220 2.08509 R11 2.95287 0.00015 0.00345 0.00228 0.00560 2.95847 R12 2.66695 -0.00011 -0.00047 0.00243 0.00196 2.66892 R13 2.07577 0.00028 -0.00017 0.00011 -0.00005 2.07571 R14 2.86954 0.00487 -0.00953 -0.00718 -0.01671 2.85282 R15 2.67048 0.00090 -0.00078 0.00540 0.00443 2.67491 R16 2.07076 0.00022 -0.00232 -0.00420 -0.00652 2.06424 R17 2.54135 -0.00003 -0.02066 -0.05278 -0.07344 2.46790 R18 2.29598 0.00104 0.00287 0.01071 0.01358 2.30956 R19 1.83498 -0.00009 -0.00098 -0.00193 -0.00291 1.83207 R20 1.83251 -0.00008 -0.00043 -0.00072 -0.00115 1.83136 R21 1.83237 -0.00009 -0.00024 -0.00012 -0.00036 1.83201 R22 1.83449 0.00058 0.00022 0.00309 0.00331 1.83781 R23 1.83389 0.00579 0.00032 0.00614 0.00645 1.84034 A1 1.91190 -0.00009 -0.00283 -0.00710 -0.00998 1.90193 A2 1.95075 -0.00029 0.00568 0.01126 0.01672 1.96747 A3 1.89139 -0.00035 -0.00252 -0.00860 -0.01114 1.88025 A4 1.87271 0.00011 0.00345 0.00598 0.00961 1.88231 A5 1.94707 0.00036 -0.00080 -0.00068 -0.00164 1.94543 A6 1.89061 0.00028 -0.00283 -0.00046 -0.00323 1.88738 A7 1.89248 0.00003 0.00167 0.00644 0.00816 1.90064 A8 1.90828 -0.00018 -0.00003 -0.00417 -0.00427 1.90402 A9 1.87691 -0.00037 -0.00062 -0.00557 -0.00626 1.87066 A10 1.94226 0.00014 -0.00007 0.00178 0.00163 1.94389 A11 1.90962 0.00007 0.00201 0.00551 0.00761 1.91723 A12 1.93268 0.00028 -0.00289 -0.00404 -0.00696 1.92572 A13 1.91410 -0.00007 -0.00109 -0.00342 -0.00495 1.90915 A14 1.93278 0.00045 -0.00584 -0.00528 -0.01090 1.92187 A15 1.91571 -0.00012 0.00268 0.00290 0.00563 1.92134 A16 1.88818 0.00002 0.00055 0.00917 0.00979 1.89796 A17 1.88420 -0.00041 0.00301 -0.00181 0.00133 1.88553 A18 1.92801 0.00010 0.00090 -0.00143 -0.00063 1.92738 A19 1.95048 -0.00034 0.00310 0.00831 0.01091 1.96138 A20 1.88327 0.00069 0.00066 0.02242 0.02349 1.90677 A21 1.86709 -0.00044 0.00291 -0.00433 -0.00137 1.86572 A22 1.98424 0.00019 -0.00505 -0.00783 -0.01310 1.97114 A23 1.83065 0.00006 -0.00207 -0.00860 -0.01062 1.82002 A24 1.94521 -0.00025 0.00095 -0.01115 -0.01050 1.93471 A25 1.96376 -0.00006 -0.01030 -0.00832 -0.01834 1.94542 A26 1.94857 -0.00008 0.00860 0.01774 0.02576 1.97432 A27 1.86380 -0.00026 -0.00053 -0.01085 -0.01123 1.85257 A28 2.02432 0.00074 -0.00424 -0.00851 -0.01256 2.01176 A29 1.81192 -0.00024 0.00694 0.01105 0.01783 1.82975 A30 1.83339 -0.00021 0.00056 -0.00188 -0.00100 1.83239 A31 2.01564 0.00046 0.00577 0.01103 0.01674 2.03239 A32 2.11372 0.00130 -0.00735 -0.00407 -0.01148 2.10224 A33 2.15365 -0.00178 0.00161 -0.00665 -0.00510 2.14856 A34 1.86091 0.00042 0.00331 0.01020 0.01350 1.87442 A35 1.87622 0.00048 -0.00107 -0.00120 -0.00227 1.87396 A36 1.88614 0.00057 -0.00223 -0.00355 -0.00577 1.88037 A37 1.89883 0.00106 0.00136 0.00602 0.00739 1.90622 A38 2.04123 0.00049 0.00099 0.00264 0.00229 2.04352 A39 1.84941 0.00044 -0.00895 -0.00046 -0.00941 1.84000 D1 -3.07394 0.00006 -0.00656 -0.00773 -0.01412 -3.08806 D2 -0.95345 0.00014 -0.00563 -0.00411 -0.00970 -0.96315 D3 1.14603 0.00016 -0.00949 -0.01465 -0.02407 1.12196 D4 -1.00075 -0.00005 -0.00057 0.00212 0.00179 -0.99897 D5 1.11973 0.00003 0.00036 0.00574 0.00621 1.12594 D6 -3.06397 0.00005 -0.00350 -0.00480 -0.00816 -3.07213 D7 1.08135 -0.00011 -0.00224 0.00283 0.00061 1.08196 D8 -3.08135 -0.00003 -0.00131 0.00644 0.00503 -3.07632 D9 -0.98187 -0.00001 -0.00517 -0.00410 -0.00934 -0.99121 D10 3.09087 0.00005 0.02040 0.06375 0.08406 -3.10825 D11 0.97001 0.00038 0.01309 0.05063 0.06381 1.03382 D12 -1.09814 -0.00022 0.01485 0.04787 0.06273 -1.03541 D13 0.98241 0.00000 -0.01665 -0.03645 -0.05325 0.92916 D14 3.07872 -0.00021 -0.01460 -0.03467 -0.04917 3.02955 D15 -1.10016 0.00043 -0.01517 -0.03233 -0.04747 -1.14763 D16 0.99489 0.00039 0.00217 -0.00064 0.00149 0.99638 D17 -1.08770 0.00013 0.00585 -0.00652 -0.00074 -1.08844 D18 3.06215 -0.00022 0.00679 -0.00316 0.00351 3.06566 D19 -1.10458 0.00051 0.00116 -0.00073 0.00047 -1.10411 D20 3.09602 0.00025 0.00485 -0.00661 -0.00177 3.09426 D21 0.96268 -0.00010 0.00578 -0.00326 0.00248 0.96517 D22 3.03722 0.00001 0.00347 -0.00061 0.00293 3.04014 D23 0.95463 -0.00025 0.00716 -0.00649 0.00069 0.95532 D24 -1.17871 -0.00060 0.00809 -0.00314 0.00494 -1.17377 D25 2.99232 -0.00012 -0.01113 -0.00581 -0.01692 2.97540 D26 -1.20076 -0.00011 -0.00911 0.00060 -0.00853 -1.20928 D27 0.92731 0.00028 -0.00860 0.00605 -0.00256 0.92476 D28 -0.92988 -0.00021 0.00632 0.01597 0.02233 -0.90755 D29 -3.12371 -0.00072 0.01015 0.00405 0.01402 -3.10969 D30 1.06453 -0.00056 0.00709 0.00750 0.01445 1.07898 D31 1.17990 0.00031 -0.00113 0.01311 0.01206 1.19195 D32 -1.01393 -0.00020 0.00271 0.00119 0.00375 -1.01018 D33 -3.10887 -0.00004 -0.00035 0.00465 0.00418 -3.10470 D34 -3.01656 0.00022 0.00193 0.01552 0.01759 -2.99897 D35 1.07280 -0.00030 0.00576 0.00359 0.00929 1.08208 D36 -1.02215 -0.00014 0.00270 0.00705 0.00971 -1.01244 D37 -1.17478 0.00006 0.00162 0.03085 0.03228 -1.14250 D38 3.01028 -0.00014 0.00614 0.03245 0.03879 3.04907 D39 0.95136 0.00028 0.00167 0.02998 0.03165 0.98301 D40 -1.46091 -0.00101 -0.00860 -0.03000 -0.03865 -1.49956 D41 0.85052 -0.00010 -0.01608 -0.03330 -0.04972 0.80080 D42 2.84534 -0.00054 -0.01137 -0.03269 -0.04432 2.80102 D43 0.67619 -0.00022 -0.00911 0.00027 -0.00887 0.66731 D44 2.98762 0.00070 -0.01658 -0.00303 -0.01995 2.96768 D45 -1.30074 0.00026 -0.01187 -0.00242 -0.01454 -1.31529 D46 2.80546 -0.00036 -0.01236 -0.02403 -0.03620 2.76926 D47 -1.16629 0.00055 -0.01984 -0.02733 -0.04727 -1.21356 D48 0.82853 0.00011 -0.01513 -0.02672 -0.04187 0.78666 D49 2.62718 -0.00148 -0.14376 -0.40241 -0.54634 2.08083 D50 0.45345 -0.00169 -0.14477 -0.42467 -0.56915 -0.11569 D51 -1.61102 -0.00173 -0.13930 -0.40034 -0.53977 -2.15078 D52 1.98559 0.00135 -0.04601 0.09152 0.04548 2.03107 D53 -1.17474 0.00028 -0.04416 0.10975 0.06554 -1.10920 D54 -0.28784 0.00082 -0.04428 0.08188 0.03773 -0.25011 D55 2.83502 -0.00024 -0.04243 0.10011 0.05778 2.89280 D56 -2.28904 0.00087 -0.04739 0.08119 0.03374 -2.25530 D57 0.83381 -0.00020 -0.04554 0.09942 0.05379 0.88761 D58 -0.88209 -0.00013 0.02438 0.04929 0.07377 -0.80832 D59 1.39857 0.00040 0.01386 0.04659 0.06033 1.45890 D60 -2.89564 0.00034 0.02057 0.05455 0.07503 -2.82061 D61 -3.12022 -0.00055 0.01550 0.03904 0.05457 -3.06565 D62 0.04059 0.00050 0.01372 0.02031 0.03400 0.07459 Item Value Threshold Converged? Maximum Force 0.005791 0.002500 NO RMS Force 0.000856 0.001667 YES Maximum Displacement 0.739853 0.010000 NO RMS Displacement 0.094696 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525912 0.000000 3 C 2.494874 1.540525 0.000000 4 C 2.889776 2.501008 1.524153 0.000000 5 C 2.427176 2.922704 2.567290 1.565557 0.000000 6 C 3.231896 3.906150 3.310432 2.541593 1.509649 7 O 1.387691 2.372959 3.714429 4.141555 3.590256 8 O 2.404038 1.424456 2.449896 2.948398 3.462808 9 O 2.907145 2.430279 1.423075 2.396295 3.018663 10 O 4.172719 3.744137 2.395221 1.412331 2.483774 11 O 1.429853 2.461460 2.902692 2.488965 1.415503 12 O 3.111129 4.086773 3.793767 3.478686 2.395977 13 O 4.397653 4.878032 3.990406 3.027494 2.375457 14 H 1.103073 2.137845 2.713555 3.258924 2.729038 15 H 2.130632 1.103080 2.178071 3.460187 3.912830 16 H 3.459373 2.181308 1.103381 2.140491 3.501953 17 H 3.251356 2.705349 2.121988 1.098421 2.122690 18 H 3.286548 3.774757 3.446080 2.143646 1.092347 19 H 1.915739 3.214252 4.403610 4.655578 3.796371 20 H 3.234545 1.947431 2.674272 3.370471 4.197618 21 H 3.283336 2.624911 1.950794 3.235125 3.903024 22 H 4.406039 4.289019 3.033005 1.960799 2.404064 23 H 4.039886 4.931345 4.472026 4.155966 3.200698 6 7 8 9 10 6 C 0.000000 7 O 4.434749 0.000000 8 O 4.768437 2.735913 0.000000 9 O 3.087361 4.188548 3.685688 0.000000 10 O 2.813412 5.489048 4.245823 2.769722 0.000000 11 O 2.471195 2.277385 2.914900 3.443564 3.722946 12 O 1.305958 4.153070 5.149845 3.250338 3.910513 13 O 1.222167 5.633457 5.676421 3.696968 2.709753 14 H 2.993792 2.064641 3.340213 2.540018 4.311654 15 H 4.693508 2.633616 2.082777 2.653816 4.558339 16 H 4.274367 4.536961 2.686130 2.082984 2.645799 17 H 3.405879 4.271527 2.574833 3.323363 2.074981 18 H 2.077692 4.246534 3.987984 4.038818 2.820979 19 H 4.439828 0.969490 3.632798 4.711743 5.950344 20 H 5.458918 3.569171 0.969112 3.932835 4.493392 21 H 3.990833 4.389125 3.908798 0.969459 3.622713 22 H 2.261789 5.740888 4.906900 3.092955 0.972526 23 H 1.824955 5.075360 6.050707 3.709049 4.308049 11 12 13 14 15 11 O 0.000000 12 O 2.714924 0.000000 13 O 3.582362 2.223203 0.000000 14 H 2.059929 2.508258 4.155871 0.000000 15 H 3.376830 4.654378 5.674216 2.405751 0.000000 16 H 3.895617 4.845063 4.783081 3.737361 2.565386 17 H 2.753507 4.373410 3.865904 3.906543 3.731220 18 H 1.999160 3.108892 2.573412 3.724356 4.830698 19 H 2.428311 3.980923 5.653871 2.296099 3.497616 20 H 3.824800 5.887581 6.276351 4.050842 2.274050 21 H 4.116744 3.966174 4.623328 2.845990 2.433010 22 H 3.780935 3.429344 1.838195 4.403878 5.113730 23 H 3.678409 0.973864 2.235271 3.329214 5.427347 16 17 18 19 20 16 H 0.000000 17 H 2.410645 0.000000 18 H 4.236582 2.288462 0.000000 19 H 5.321120 4.856456 4.370931 0.000000 20 H 2.506272 2.938325 4.722027 4.505939 0.000000 21 H 2.299550 4.042938 4.941483 4.974668 4.008263 22 H 3.486585 2.727468 2.646529 6.057592 5.277793 23 H 5.460555 5.116123 3.817313 4.865300 6.742334 21 22 23 21 H 0.000000 22 H 4.014310 0.000000 23 H 4.381324 3.681388 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346582 0.933208 0.223066 2 6 0 1.760730 -0.525580 0.392847 3 6 0 0.494741 -1.387735 0.557708 4 6 0 -0.415985 -1.184885 -0.647477 5 6 0 -0.701012 0.328128 -0.931239 6 6 0 -1.866047 0.833365 -0.114862 7 8 0 2.481179 1.701848 0.004970 8 8 0 2.519795 -0.929615 -0.742781 9 8 0 -0.209565 -1.003288 1.732994 10 8 0 -1.594323 -1.943816 -0.473635 11 8 0 0.463456 1.131505 -0.883842 12 8 0 -1.602335 1.767325 0.759038 13 8 0 -2.985855 0.373521 -0.282987 14 1 0 0.820247 1.242114 1.141934 15 1 0 2.376172 -0.585373 1.306324 16 1 0 0.767165 -2.455953 0.604019 17 1 0 0.141883 -1.525680 -1.530184 18 1 0 -1.040759 0.383984 -1.967904 19 1 0 2.195788 2.625422 -0.069022 20 1 0 2.896220 -1.800297 -0.544301 21 1 0 0.349693 -1.216728 2.495571 22 1 0 -2.361345 -1.346026 -0.462170 23 1 0 -2.437946 1.919689 1.235432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1933986 0.7256582 0.5784902 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 949.1717503141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.166711686 A.U. after 15 cycles Convg = 0.7643D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030700975 RMS 0.003584525 Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.10D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00215 0.00582 0.00677 0.00723 0.01314 Eigenvalues --- 0.01331 0.01357 0.01390 0.02747 0.03440 Eigenvalues --- 0.03968 0.04444 0.04724 0.04930 0.05089 Eigenvalues --- 0.05502 0.05755 0.05920 0.06403 0.06543 Eigenvalues --- 0.06729 0.07039 0.07276 0.07869 0.09176 Eigenvalues --- 0.10354 0.11361 0.15191 0.15739 0.16000 Eigenvalues --- 0.16023 0.16050 0.16512 0.16755 0.18048 Eigenvalues --- 0.19261 0.20907 0.21015 0.23645 0.26660 Eigenvalues --- 0.26858 0.27229 0.27505 0.30217 0.34260 Eigenvalues --- 0.34336 0.34392 0.34435 0.34474 0.37333 Eigenvalues --- 0.38068 0.40420 0.41355 0.41518 0.41940 Eigenvalues --- 0.42754 0.51276 0.51338 0.51411 0.51528 Eigenvalues --- 0.72317 0.84016 1.109191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.940 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06274978 RMS(Int)= 0.00160223 Iteration 2 RMS(Cart)= 0.00218796 RMS(Int)= 0.00012325 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00012320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012320 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88356 -0.00004 0.00000 0.00285 0.00297 2.88653 R2 2.62236 0.00120 0.00000 -0.00336 -0.00336 2.61899 R3 2.70203 0.00096 0.00000 -0.00026 -0.00026 2.70177 R4 2.08451 -0.00226 0.00000 0.00026 0.00026 2.08477 R5 2.91117 0.00120 0.00000 0.00514 0.00521 2.91638 R6 2.69183 -0.00219 0.00000 -0.00269 -0.00269 2.68915 R7 2.08452 0.00010 0.00000 0.00109 0.00109 2.08561 R8 2.88023 0.00478 0.00000 0.00204 0.00204 2.88227 R9 2.68922 0.00181 0.00000 -0.00058 -0.00058 2.68864 R10 2.08509 -0.00096 0.00000 0.00005 0.00005 2.08513 R11 2.95847 0.00519 0.00000 0.00239 0.00227 2.96074 R12 2.66892 -0.00197 0.00000 -0.00450 -0.00450 2.66442 R13 2.07571 -0.00111 0.00000 -0.00091 -0.00091 2.07481 R14 2.85282 0.01082 0.00000 0.01631 0.01631 2.86913 R15 2.67491 0.00030 0.00000 -0.00014 -0.00021 2.67471 R16 2.06424 0.00168 0.00000 0.00164 0.00164 2.06588 R17 2.46790 0.03070 0.00000 0.01311 0.01311 2.48101 R18 2.30956 0.00389 0.00000 -0.00273 -0.00273 2.30683 R19 1.83207 0.00109 0.00000 -0.00022 -0.00022 1.83185 R20 1.83136 0.00051 0.00000 0.00004 0.00004 1.83139 R21 1.83201 0.00012 0.00000 -0.00006 -0.00006 1.83195 R22 1.83781 0.00231 0.00000 0.00095 0.00095 1.83876 R23 1.84034 0.00400 0.00000 0.00785 0.00785 1.84819 A1 1.90193 0.00082 0.00000 0.00082 0.00091 1.90283 A2 1.96747 -0.00122 0.00000 0.00282 0.00264 1.97010 A3 1.88025 0.00049 0.00000 -0.00408 -0.00408 1.87617 A4 1.88231 -0.00006 0.00000 0.00098 0.00105 1.88336 A5 1.94543 -0.00009 0.00000 0.00286 0.00284 1.94827 A6 1.88738 0.00004 0.00000 -0.00330 -0.00326 1.88412 A7 1.90064 0.00008 0.00000 0.00197 0.00182 1.90246 A8 1.90402 0.00081 0.00000 -0.00035 -0.00029 1.90372 A9 1.87066 -0.00105 0.00000 -0.00287 -0.00283 1.86783 A10 1.94389 -0.00128 0.00000 0.00024 0.00027 1.94416 A11 1.91723 0.00085 0.00000 0.00166 0.00170 1.91893 A12 1.92572 0.00059 0.00000 -0.00074 -0.00077 1.92495 A13 1.90915 0.00244 0.00000 -0.00057 -0.00072 1.90843 A14 1.92187 0.00190 0.00000 0.00614 0.00613 1.92800 A15 1.92134 -0.00153 0.00000 -0.00078 -0.00069 1.92064 A16 1.89796 -0.00246 0.00000 -0.00168 -0.00163 1.89633 A17 1.88553 -0.00116 0.00000 -0.00466 -0.00463 1.88091 A18 1.92738 0.00076 0.00000 0.00131 0.00127 1.92865 A19 1.96138 -0.00427 0.00000 -0.01190 -0.01254 1.94885 A20 1.90677 0.00127 0.00000 0.01404 0.01412 1.92088 A21 1.86572 0.00086 0.00000 -0.00831 -0.00826 1.85746 A22 1.97114 0.00513 0.00000 0.02449 0.02469 1.99583 A23 1.82002 0.00106 0.00000 -0.00226 -0.00226 1.81776 A24 1.93471 -0.00445 0.00000 -0.01950 -0.01948 1.91523 A25 1.94542 0.00697 0.00000 0.01878 0.01872 1.96414 A26 1.97432 -0.00010 0.00000 -0.01391 -0.01430 1.96002 A27 1.85257 -0.00224 0.00000 0.00562 0.00554 1.85810 A28 2.01176 -0.00611 0.00000 -0.02051 -0.02024 1.99152 A29 1.82975 0.00033 0.00000 0.01101 0.01076 1.84050 A30 1.83239 0.00096 0.00000 0.00237 0.00255 1.83494 A31 2.03239 -0.00283 0.00000 -0.01729 -0.01747 2.01492 A32 2.10224 0.00575 0.00000 0.02296 0.02278 2.12502 A33 2.14856 -0.00292 0.00000 -0.00564 -0.00581 2.14274 A34 1.87442 -0.00080 0.00000 0.00191 0.00191 1.87633 A35 1.87396 0.00057 0.00000 0.00266 0.00266 1.87661 A36 1.88037 0.00156 0.00000 0.00451 0.00451 1.88487 A37 1.90622 0.00113 0.00000 0.00438 0.00438 1.91060 A38 2.04352 0.00189 0.00000 -0.00697 -0.00749 2.03602 A39 1.84000 0.00521 0.00000 -0.00918 -0.00918 1.83082 D1 -3.08806 0.00144 0.00000 0.01647 0.01648 -3.07158 D2 -0.96315 0.00043 0.00000 0.01776 0.01776 -0.94540 D3 1.12196 0.00097 0.00000 0.01505 0.01506 1.13702 D4 -0.99897 0.00114 0.00000 0.02005 0.02009 -0.97887 D5 1.12594 0.00013 0.00000 0.02134 0.02137 1.14731 D6 -3.07213 0.00068 0.00000 0.01863 0.01868 -3.05346 D7 1.08196 0.00078 0.00000 0.01496 0.01495 1.09691 D8 -3.07632 -0.00023 0.00000 0.01626 0.01623 -3.06009 D9 -0.99121 0.00031 0.00000 0.01354 0.01353 -0.97768 D10 -3.10825 -0.00092 0.00000 0.00072 0.00067 -3.10759 D11 1.03382 0.00011 0.00000 -0.00381 -0.00374 1.03007 D12 -1.03541 0.00015 0.00000 -0.00206 -0.00207 -1.03748 D13 0.92916 0.00145 0.00000 0.01372 0.01362 0.94278 D14 3.02955 0.00167 0.00000 0.01715 0.01711 3.04665 D15 -1.14763 0.00155 0.00000 0.01926 0.01925 -1.12838 D16 0.99638 0.00105 0.00000 -0.01054 -0.01055 0.98583 D17 -1.08844 0.00139 0.00000 -0.01187 -0.01185 -1.10029 D18 3.06566 0.00020 0.00000 -0.01706 -0.01705 3.04861 D19 -1.10411 0.00078 0.00000 -0.01155 -0.01155 -1.11566 D20 3.09426 0.00113 0.00000 -0.01288 -0.01285 3.08140 D21 0.96517 -0.00007 0.00000 -0.01806 -0.01805 0.94712 D22 3.04014 0.00031 0.00000 -0.01192 -0.01194 3.02820 D23 0.95532 0.00065 0.00000 -0.01325 -0.01324 0.94208 D24 -1.17377 -0.00054 0.00000 -0.01843 -0.01844 -1.19221 D25 2.97540 -0.00001 0.00000 0.00526 0.00532 2.98072 D26 -1.20928 -0.00018 0.00000 0.00763 0.00757 -1.20172 D27 0.92476 0.00044 0.00000 0.00939 0.00939 0.93414 D28 -0.90755 0.00006 0.00000 -0.02675 -0.02664 -0.93419 D29 -3.10969 -0.00448 0.00000 -0.06077 -0.06067 3.11283 D30 1.07898 -0.00036 0.00000 -0.04042 -0.04033 1.03864 D31 1.19195 0.00235 0.00000 -0.02063 -0.02060 1.17135 D32 -1.01018 -0.00219 0.00000 -0.05465 -0.05463 -1.06481 D33 -3.10470 0.00192 0.00000 -0.03430 -0.03430 -3.13900 D34 -2.99897 0.00119 0.00000 -0.02271 -0.02266 -3.02163 D35 1.08208 -0.00335 0.00000 -0.05673 -0.05669 1.02539 D36 -1.01244 0.00076 0.00000 -0.03638 -0.03636 -1.04879 D37 -1.14250 0.00087 0.00000 0.00531 0.00522 -1.13728 D38 3.04907 -0.00174 0.00000 0.00335 0.00342 3.05249 D39 0.98301 0.00072 0.00000 0.00928 0.00930 0.99230 D40 -1.49956 0.00249 0.00000 0.08072 0.08079 -1.41877 D41 0.80080 0.00019 0.00000 0.05637 0.05636 0.85716 D42 2.80102 -0.00005 0.00000 0.05545 0.05537 2.85640 D43 0.66731 0.00483 0.00000 0.10933 0.10940 0.77671 D44 2.96768 0.00253 0.00000 0.08498 0.08497 3.05265 D45 -1.31529 0.00229 0.00000 0.08407 0.08398 -1.23131 D46 2.76926 0.00290 0.00000 0.09753 0.09764 2.86690 D47 -1.21356 0.00059 0.00000 0.07317 0.07321 -1.14035 D48 0.78666 0.00036 0.00000 0.07226 0.07222 0.85888 D49 2.08083 -0.00007 0.00000 0.01009 0.01017 2.09100 D50 -0.11569 0.00078 0.00000 -0.00320 -0.00334 -0.11904 D51 -2.15078 -0.00087 0.00000 -0.00303 -0.00297 -2.15375 D52 2.03107 0.00151 0.00000 0.06902 0.06884 2.09992 D53 -1.10920 0.00028 0.00000 0.03473 0.03440 -1.07480 D54 -0.25011 0.00060 0.00000 0.08999 0.09022 -0.15989 D55 2.89280 -0.00062 0.00000 0.05569 0.05578 2.94858 D56 -2.25530 0.00234 0.00000 0.09050 0.09068 -2.16463 D57 0.88761 0.00111 0.00000 0.05621 0.05623 0.94384 D58 -0.80832 -0.00319 0.00000 -0.05041 -0.05047 -0.85878 D59 1.45890 0.00107 0.00000 -0.05604 -0.05582 1.40308 D60 -2.82061 -0.00104 0.00000 -0.05162 -0.05148 -2.87210 D61 -3.06565 -0.00176 0.00000 -0.02882 -0.02859 -3.09423 D62 0.07459 -0.00049 0.00000 0.00650 0.00627 0.08086 Item Value Threshold Converged? Maximum Force 0.030701 0.002500 NO RMS Force 0.003585 0.001667 NO Maximum Displacement 0.292596 0.010000 NO RMS Displacement 0.062305 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527485 0.000000 3 C 2.500024 1.543280 0.000000 4 C 2.888463 2.503501 1.525233 0.000000 5 C 2.421384 2.925181 2.558350 1.566757 0.000000 6 C 3.182437 3.863985 3.275197 2.565806 1.518280 7 O 1.385912 2.373625 3.717437 4.133690 3.586784 8 O 2.403953 1.423035 2.451287 2.956802 3.492879 9 O 2.925630 2.437515 1.422767 2.395545 2.992816 10 O 4.197816 3.752410 2.406126 1.409948 2.502899 11 O 1.429714 2.464829 2.899321 2.478121 1.415394 12 O 3.036185 4.041824 3.800739 3.525546 2.396210 13 O 4.347690 4.831051 3.936439 3.060431 2.397117 14 H 1.103211 2.136250 2.722602 3.264319 2.710639 15 H 2.130276 1.103655 2.182175 3.463378 3.905705 16 H 3.462995 2.183243 1.103406 2.137987 3.495336 17 H 3.208374 2.679784 2.116325 1.097941 2.121613 18 H 3.291177 3.801335 3.451381 2.149551 1.093216 19 H 1.915378 3.215718 4.408133 4.648469 3.790875 20 H 3.236317 1.947988 2.673717 3.377453 4.223194 21 H 3.302612 2.633768 1.953528 3.236831 3.878649 22 H 4.459775 4.317143 3.049047 1.961954 2.438136 23 H 3.958880 4.877186 4.472950 4.212352 3.205516 6 7 8 9 10 6 C 0.000000 7 O 4.388620 0.000000 8 O 4.767242 2.727074 0.000000 9 O 3.010363 4.209554 3.689301 0.000000 10 O 2.915538 5.500652 4.231716 2.812684 0.000000 11 O 2.462495 2.276714 2.929534 3.446314 3.731791 12 O 1.312896 4.055504 5.119728 3.264546 4.068051 13 O 1.220722 5.591833 5.692199 3.558967 2.821523 14 H 2.911644 2.065163 3.337451 2.566098 4.364254 15 H 4.623494 2.639795 2.081439 2.658892 4.573271 16 H 4.248699 4.537966 2.679923 2.083633 2.629802 17 H 3.437476 4.214937 2.555834 3.318583 2.058849 18 H 2.093993 4.256651 4.058074 4.012346 2.809566 19 H 4.395611 0.969374 3.626742 4.736023 5.970588 20 H 5.452528 3.566041 0.969131 3.931444 4.467938 21 H 3.901053 4.415155 3.912198 0.969425 3.661487 22 H 2.411150 5.785673 4.916752 3.136638 0.973030 23 H 1.827699 4.968714 6.019755 3.700864 4.494481 11 12 13 14 15 11 O 0.000000 12 O 2.669922 0.000000 13 O 3.588862 2.224595 0.000000 14 H 2.057537 2.415057 4.055420 0.000000 15 H 3.377689 4.583653 5.586267 2.396125 0.000000 16 H 3.889467 4.861908 4.740981 3.747448 2.576154 17 H 2.704149 4.389072 3.945027 3.875963 3.713266 18 H 2.001608 3.089989 2.629968 3.706138 4.847956 19 H 2.427532 3.873419 5.613870 2.299118 3.501915 20 H 3.836811 5.862134 6.283194 4.049225 2.277693 21 H 4.121004 3.954157 4.467800 2.868899 2.441071 22 H 3.818870 3.643045 1.995227 4.484672 5.145387 23 H 3.639573 0.978020 2.227997 3.219056 5.336566 16 17 18 19 20 16 H 0.000000 17 H 2.414334 0.000000 18 H 4.247667 2.318411 0.000000 19 H 5.323496 4.798779 4.369467 0.000000 20 H 2.498194 2.932040 4.789987 4.504062 0.000000 21 H 2.307168 4.041012 4.920691 5.003091 4.007501 22 H 3.472040 2.717436 2.624728 6.113964 5.271975 23 H 5.475815 5.153207 3.809029 4.747914 6.714660 21 22 23 21 H 0.000000 22 H 4.053816 0.000000 23 H 4.338838 3.928520 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326364 0.937637 0.195890 2 6 0 1.734862 -0.513936 0.439361 3 6 0 0.463248 -1.375047 0.591670 4 6 0 -0.409465 -1.211140 -0.648428 5 6 0 -0.708145 0.296994 -0.950170 6 6 0 -1.840823 0.846955 -0.101784 7 8 0 2.464458 1.695224 -0.031170 8 8 0 2.536662 -0.960117 -0.648328 9 8 0 -0.282958 -0.963196 1.730890 10 8 0 -1.558441 -2.021336 -0.541702 11 8 0 0.463922 1.090305 -0.934140 12 8 0 -1.526644 1.862229 0.669064 13 8 0 -2.971653 0.391806 -0.166775 14 1 0 0.779800 1.282800 1.089872 15 1 0 2.316880 -0.532806 1.376886 16 1 0 0.735925 -2.441131 0.673008 17 1 0 0.198330 -1.540282 -1.501497 18 1 0 -1.068595 0.341130 -1.981309 19 1 0 2.183204 2.615035 -0.151720 20 1 0 2.903058 -1.823873 -0.405648 21 1 0 0.249301 -1.146987 2.520008 22 1 0 -2.353841 -1.461665 -0.571602 23 1 0 -2.343076 2.059675 1.170040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1703958 0.7379453 0.5790214 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 948.5843878203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.168942302 A.U. after 13 cycles Convg = 0.3866D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026420538 RMS 0.002762847 Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.96D-01 RLast= 3.50D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00201 0.00577 0.00686 0.00810 0.01276 Eigenvalues --- 0.01330 0.01358 0.01422 0.02802 0.03463 Eigenvalues --- 0.03920 0.04431 0.04807 0.04967 0.05037 Eigenvalues --- 0.05540 0.05777 0.06056 0.06364 0.06582 Eigenvalues --- 0.06799 0.07004 0.07317 0.07961 0.09184 Eigenvalues --- 0.10300 0.11132 0.15159 0.15786 0.15965 Eigenvalues --- 0.16003 0.16047 0.16474 0.16519 0.18201 Eigenvalues --- 0.19391 0.20828 0.21865 0.23866 0.26623 Eigenvalues --- 0.27180 0.27225 0.29930 0.34141 0.34278 Eigenvalues --- 0.34379 0.34390 0.34427 0.35867 0.36144 Eigenvalues --- 0.38584 0.39798 0.41315 0.41456 0.41777 Eigenvalues --- 0.42143 0.51285 0.51338 0.51400 0.51524 Eigenvalues --- 0.60700 0.75466 1.025011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.72660 -0.15263 0.42603 Cosine: 0.908 > 0.840 Length: 0.737 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.06856074 RMS(Int)= 0.00979528 Iteration 2 RMS(Cart)= 0.00973830 RMS(Int)= 0.00039001 Iteration 3 RMS(Cart)= 0.00030394 RMS(Int)= 0.00022729 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88653 0.00053 0.00029 0.00423 0.00480 2.89133 R2 2.61899 0.00199 0.00403 -0.00717 -0.00314 2.61586 R3 2.70177 0.00271 0.00470 -0.00401 0.00091 2.70268 R4 2.08477 -0.00257 -0.00429 0.00517 0.00088 2.08565 R5 2.91638 0.00034 0.00092 0.00102 0.00203 2.91841 R6 2.68915 -0.00173 -0.00348 0.00209 -0.00139 2.68775 R7 2.08561 -0.00019 -0.00046 0.00132 0.00086 2.08646 R8 2.88227 0.00280 0.00299 -0.00386 -0.00110 2.88118 R9 2.68864 0.00167 -0.00020 0.00092 0.00072 2.68936 R10 2.08513 -0.00088 -0.00095 0.00079 -0.00016 2.08498 R11 2.96074 -0.00368 -0.00301 -0.00644 -0.00971 2.95103 R12 2.66442 -0.00095 0.00039 -0.00640 -0.00600 2.65841 R13 2.07481 -0.00049 0.00027 -0.00248 -0.00221 2.07260 R14 2.86913 0.00494 0.00266 0.00700 0.00966 2.87879 R15 2.67471 0.00057 -0.00183 0.00104 -0.00087 2.67384 R16 2.06588 0.00136 0.00233 -0.00132 0.00101 2.06689 R17 2.48101 0.02642 0.02770 -0.02599 0.00171 2.48273 R18 2.30683 0.00225 -0.00504 0.00611 0.00107 2.30790 R19 1.83185 0.00118 0.00130 -0.00166 -0.00036 1.83150 R20 1.83139 0.00052 0.00048 -0.00051 -0.00003 1.83137 R21 1.83195 0.00018 0.00017 -0.00031 -0.00014 1.83181 R22 1.83876 0.00148 -0.00167 0.00439 0.00272 1.84148 R23 1.84819 0.00013 -0.00490 0.01235 0.00745 1.85564 A1 1.90283 0.00144 0.00400 -0.00336 0.00090 1.90373 A2 1.97010 -0.00111 -0.00784 0.01506 0.00691 1.97702 A3 1.87617 -0.00001 0.00586 -0.01207 -0.00623 1.86994 A4 1.88336 -0.00047 -0.00438 0.00529 0.00093 1.88429 A5 1.94827 -0.00029 -0.00008 0.00127 0.00120 1.94948 A6 1.88412 0.00042 0.00227 -0.00602 -0.00365 1.88047 A7 1.90246 -0.00096 -0.00397 0.00574 0.00143 1.90389 A8 1.90372 0.00127 0.00190 -0.00047 0.00146 1.90518 A9 1.86783 -0.00058 0.00344 -0.00775 -0.00409 1.86374 A10 1.94416 -0.00079 -0.00077 -0.00139 -0.00198 1.94217 A11 1.91893 0.00059 -0.00371 0.00556 0.00186 1.92079 A12 1.92495 0.00047 0.00318 -0.00188 0.00126 1.92620 A13 1.90843 0.00039 0.00231 -0.00772 -0.00591 1.90252 A14 1.92800 0.00174 0.00297 0.00094 0.00391 1.93191 A15 1.92064 -0.00075 -0.00221 0.00545 0.00345 1.92409 A16 1.89633 -0.00152 -0.00372 -0.00276 -0.00640 1.88993 A17 1.88091 -0.00025 0.00070 -0.00066 0.00028 1.88119 A18 1.92865 0.00033 -0.00008 0.00444 0.00424 1.93290 A19 1.94885 -0.00016 -0.00122 -0.01838 -0.02060 1.92825 A20 1.92088 0.00244 -0.01387 0.04098 0.02769 1.94857 A21 1.85746 -0.00062 0.00284 -0.00329 -0.00033 1.85714 A22 1.99583 -0.00261 -0.00117 0.00469 0.00436 2.00019 A23 1.81776 0.00125 0.00514 -0.00333 0.00191 1.81967 A24 1.91523 -0.00029 0.00980 -0.02494 -0.01543 1.89980 A25 1.96414 -0.00271 0.00270 -0.00525 -0.00245 1.96169 A26 1.96002 -0.00065 -0.00706 -0.00703 -0.01502 1.94500 A27 1.85810 0.00034 0.00327 0.00206 0.00561 1.86371 A28 1.99152 0.00384 0.01088 -0.02020 -0.00916 1.98236 A29 1.84050 -0.00077 -0.01054 0.02410 0.01335 1.85386 A30 1.83494 -0.00010 -0.00027 0.01192 0.01186 1.84680 A31 2.01492 0.00264 -0.00236 -0.00455 -0.00705 2.00787 A32 2.12502 -0.00310 -0.00134 0.00956 0.00808 2.13311 A33 2.14274 0.00047 0.00376 -0.00590 -0.00227 2.14047 A34 1.87633 -0.00123 -0.00628 0.00844 0.00217 1.87850 A35 1.87661 0.00028 0.00024 0.00119 0.00143 1.87804 A36 1.88487 0.00113 0.00123 0.00320 0.00443 1.88930 A37 1.91060 -0.00266 -0.00434 -0.00409 -0.00843 1.90216 A38 2.03602 0.00133 0.00107 -0.00799 -0.00753 2.02849 A39 1.83082 0.00542 0.00652 -0.01167 -0.00515 1.82567 D1 -3.07158 0.00088 0.00151 0.02822 0.02965 -3.04193 D2 -0.94540 0.00010 -0.00072 0.02978 0.02901 -0.91639 D3 1.13702 0.00102 0.00614 0.02288 0.02897 1.16599 D4 -0.97887 0.00056 -0.00626 0.04223 0.03590 -0.94297 D5 1.14731 -0.00022 -0.00849 0.04380 0.03526 1.18258 D6 -3.05346 0.00070 -0.00163 0.03689 0.03523 -3.01823 D7 1.09691 0.00041 -0.00435 0.03580 0.03138 1.12828 D8 -3.06009 -0.00037 -0.00658 0.03736 0.03074 -3.02936 D9 -0.97768 0.00055 0.00028 0.03045 0.03070 -0.94698 D10 -3.10759 -0.00068 -0.03599 0.05733 0.02124 -3.08634 D11 1.03007 0.00009 -0.02616 0.03771 0.01166 1.04174 D12 -1.03748 0.00005 -0.02616 0.04103 0.01484 -1.02263 D13 0.94278 -0.00003 0.01896 -0.02825 -0.00952 0.93326 D14 3.04665 0.00075 0.01627 -0.01945 -0.00340 3.04325 D15 -1.12838 0.00037 0.01496 -0.01835 -0.00351 -1.13189 D16 0.98583 0.00095 0.00225 -0.00554 -0.00352 0.98231 D17 -1.10029 0.00151 0.00356 0.00213 0.00566 -1.09463 D18 3.04861 0.00043 0.00317 -0.00775 -0.00469 3.04392 D19 -1.11566 0.00049 0.00296 -0.00784 -0.00502 -1.12068 D20 3.08140 0.00105 0.00427 -0.00017 0.00416 3.08556 D21 0.94712 -0.00003 0.00388 -0.01006 -0.00619 0.94092 D22 3.02820 0.00003 0.00202 -0.00838 -0.00656 3.02164 D23 0.94208 0.00058 0.00332 -0.00071 0.00262 0.94470 D24 -1.19221 -0.00049 0.00294 -0.01059 -0.00773 -1.19994 D25 2.98072 0.00048 0.00575 0.00009 0.00600 2.98672 D26 -1.20172 -0.00037 0.00156 0.00605 0.00748 -1.19424 D27 0.93414 0.00016 -0.00148 0.01087 0.00937 0.94351 D28 -0.93419 -0.00181 -0.00223 -0.04955 -0.05157 -0.98576 D29 3.11283 -0.00016 0.01061 -0.07394 -0.06305 3.04978 D30 1.03864 -0.00076 0.00487 -0.06432 -0.05942 0.97923 D31 1.17135 -0.00038 0.00050 -0.05472 -0.05417 1.11718 D32 -1.06481 0.00127 0.01334 -0.07911 -0.06565 -1.13046 D33 -3.13900 0.00067 0.00760 -0.06948 -0.06202 3.08217 D34 -3.02163 -0.00098 -0.00130 -0.05133 -0.05253 -3.07416 D35 1.02539 0.00067 0.01154 -0.07572 -0.06401 0.96138 D36 -1.04879 0.00007 0.00580 -0.06609 -0.06038 -1.10917 D37 -1.13728 -0.00001 -0.01518 0.02433 0.00888 -1.12840 D38 3.05249 -0.00059 -0.01746 0.03496 0.01776 3.07025 D39 0.99230 0.00044 -0.01602 0.03484 0.01882 1.01113 D40 -1.41877 -0.00189 -0.00562 0.11128 0.10556 -1.31321 D41 0.85716 0.00050 0.00577 0.07197 0.07771 0.93488 D42 2.85640 0.00024 0.00374 0.08384 0.08740 2.94379 D43 0.77671 -0.00081 -0.02613 0.15563 0.12947 0.90619 D44 3.05265 0.00158 -0.01473 0.11632 0.10163 -3.12891 D45 -1.23131 0.00132 -0.01676 0.12819 0.11131 -1.11999 D46 2.86690 -0.00178 -0.01127 0.12537 0.11420 2.98110 D47 -1.14035 0.00061 0.00012 0.08606 0.08635 -1.05400 D48 0.85888 0.00036 -0.00191 0.09793 0.09604 0.95492 D49 2.09100 -0.00220 0.22998 -0.48686 -0.25726 1.83374 D50 -0.11904 -0.00196 0.24339 -0.49993 -0.25619 -0.37522 D51 -2.15375 -0.00169 0.23077 -0.48156 -0.25076 -2.40451 D52 2.09992 0.00138 -0.03820 0.15028 0.11174 2.21166 D53 -1.07480 0.00150 -0.03733 0.12089 0.08318 -0.99162 D54 -0.15989 0.00132 -0.04074 0.18342 0.14311 -0.01678 D55 2.94858 0.00144 -0.03987 0.15404 0.11455 3.06312 D56 -2.16463 -0.00004 -0.03916 0.16438 0.12520 -2.03943 D57 0.94384 0.00008 -0.03829 0.13500 0.09664 1.04048 D58 -0.85878 -0.00065 -0.01763 -0.03024 -0.04781 -0.90659 D59 1.40308 -0.00163 -0.01044 -0.06240 -0.07261 1.33047 D60 -2.87210 -0.00067 -0.01789 -0.03616 -0.05382 -2.92592 D61 -3.09423 -0.00092 -0.01543 -0.00611 -0.02147 -3.11570 D62 0.08086 -0.00096 -0.01620 0.02328 0.00701 0.08787 Item Value Threshold Converged? Maximum Force 0.026421 0.002500 NO RMS Force 0.002763 0.001667 NO Maximum Displacement 0.347557 0.010000 NO RMS Displacement 0.069620 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530027 0.000000 3 C 2.504238 1.544356 0.000000 4 C 2.883095 2.498658 1.524653 0.000000 5 C 2.415762 2.922062 2.535609 1.561616 0.000000 6 C 3.130295 3.790665 3.187031 2.563626 1.523390 7 O 1.384252 2.375183 3.718646 4.113729 3.582393 8 O 2.406719 1.422297 2.449939 2.951376 3.523154 9 O 2.930520 2.442022 1.423147 2.389863 2.927727 10 O 4.216669 3.758853 2.426073 1.406771 2.499367 11 O 1.430195 2.473006 2.892078 2.460903 1.414935 12 O 3.002131 4.013867 3.796062 3.565031 2.396075 13 O 4.277179 4.712995 3.778217 3.031388 2.407504 14 H 1.103678 2.134102 2.737671 3.282521 2.702350 15 H 2.129713 1.104110 2.184826 3.460699 3.889857 16 H 3.468269 2.186653 1.103323 2.137634 3.479850 17 H 3.150814 2.643669 2.114728 1.096770 2.117850 18 H 3.300025 3.830266 3.447010 2.149721 1.093750 19 H 1.915235 3.217796 4.411723 4.637729 3.794991 20 H 3.240019 1.948296 2.669459 3.370227 4.245710 21 H 3.301477 2.638102 1.956779 3.234834 3.814913 22 H 4.446147 4.264478 2.960202 1.954627 2.462931 23 H 3.907410 4.818371 4.437107 4.248597 3.208952 6 7 8 9 10 6 C 0.000000 7 O 4.352021 0.000000 8 O 4.744011 2.715776 0.000000 9 O 2.842412 4.223350 3.690957 0.000000 10 O 2.972888 5.497114 4.204608 2.868767 0.000000 11 O 2.459135 2.276543 2.959445 3.419017 3.720064 12 O 1.313802 4.016360 5.112287 3.229069 4.187132 13 O 1.221287 5.546144 5.644080 3.278125 2.846456 14 H 2.836521 2.064914 3.335482 2.584273 4.431162 15 H 4.514337 2.652430 2.082037 2.667269 4.592281 16 H 4.164551 4.540465 2.678881 2.086891 2.628276 17 H 3.447944 4.130131 2.518998 3.312701 2.044246 18 H 2.108967 4.270784 4.141796 3.944203 2.762664 19 H 4.379708 0.969186 3.624832 4.745806 5.980691 20 H 5.412609 3.562056 0.969117 3.932091 4.432027 21 H 3.715398 4.430255 3.917391 0.969350 3.718979 22 H 2.456797 5.773372 4.892538 2.999501 0.974467 23 H 1.827799 4.916569 5.991932 3.615324 4.628845 11 12 13 14 15 11 O 0.000000 12 O 2.647773 0.000000 13 O 3.596018 2.224512 0.000000 14 H 2.055638 2.372972 3.948500 0.000000 15 H 3.380427 4.527418 5.414073 2.377821 0.000000 16 H 3.887382 4.858939 4.575562 3.760041 2.584708 17 H 2.645506 4.396561 3.972253 3.845676 3.686728 18 H 2.010424 3.055684 2.687596 3.696135 4.863239 19 H 2.434142 3.834855 5.600767 2.295248 3.505128 20 H 3.862121 5.850191 6.204839 4.046367 2.282670 21 H 4.093273 3.885046 4.160320 2.865364 2.449406 22 H 3.833906 3.721883 2.013122 4.477750 5.068380 23 H 3.622423 0.981962 2.223162 3.146560 5.234491 16 17 18 19 20 16 H 0.000000 17 H 2.437440 0.000000 18 H 4.257069 2.356384 0.000000 19 H 5.327870 4.723324 4.383631 0.000000 20 H 2.493828 2.913672 4.868700 4.505632 0.000000 21 H 2.321091 4.041576 4.859764 5.008057 4.015503 22 H 3.361331 2.767945 2.662778 6.125267 5.223134 23 H 5.439228 5.170807 3.789546 4.703018 6.675996 21 22 23 21 H 0.000000 22 H 3.908942 0.000000 23 H 4.204194 4.011964 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329709 0.926302 0.168058 2 6 0 1.687860 -0.521460 0.509665 3 6 0 0.388582 -1.346550 0.636709 4 6 0 -0.407707 -1.221298 -0.657433 5 6 0 -0.695809 0.279529 -0.978617 6 6 0 -1.789067 0.863194 -0.092705 7 8 0 2.493813 1.635605 -0.072577 8 8 0 2.534516 -1.045020 -0.506202 9 8 0 -0.415137 -0.857661 1.704592 10 8 0 -1.546428 -2.047270 -0.648031 11 8 0 0.494540 1.044408 -0.986932 12 8 0 -1.461624 1.966696 0.540650 13 8 0 -2.907177 0.375702 -0.031685 14 1 0 0.773151 1.335462 1.028834 15 1 0 2.218134 -0.498782 1.477835 16 1 0 0.626916 -2.413735 0.783791 17 1 0 0.259668 -1.547005 -1.464546 18 1 0 -1.080265 0.315339 -2.001945 19 1 0 2.246740 2.558300 -0.236618 20 1 0 2.860744 -1.905161 -0.201371 21 1 0 0.065459 -0.997278 2.534757 22 1 0 -2.337250 -1.495371 -0.508057 23 1 0 -2.254732 2.190248 1.074743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1666594 0.7521753 0.5852304 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 951.3350081920 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.170981877 A.U. after 13 cycles Convg = 0.6147D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026336557 RMS 0.002935281 Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 6.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00572 0.00713 0.00911 0.01228 Eigenvalues --- 0.01332 0.01356 0.01594 0.02758 0.03448 Eigenvalues --- 0.03842 0.04424 0.04800 0.04994 0.05066 Eigenvalues --- 0.05543 0.05767 0.06080 0.06514 0.06655 Eigenvalues --- 0.06751 0.06954 0.07389 0.07977 0.09188 Eigenvalues --- 0.10315 0.10836 0.15014 0.15231 0.15937 Eigenvalues --- 0.16005 0.16037 0.16490 0.16537 0.17988 Eigenvalues --- 0.19401 0.21208 0.21648 0.24289 0.26443 Eigenvalues --- 0.27196 0.27243 0.30063 0.33160 0.34150 Eigenvalues --- 0.34322 0.34390 0.34429 0.34645 0.36024 Eigenvalues --- 0.38290 0.40291 0.41221 0.41562 0.41788 Eigenvalues --- 0.42108 0.51244 0.51346 0.51356 0.51513 Eigenvalues --- 0.53073 0.75312 1.018501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.836 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.99730 -0.99730 Cosine: 0.836 > 0.500 Length: 1.194 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.07697083 RMS(Int)= 0.04381224 Iteration 2 RMS(Cart)= 0.03033710 RMS(Int)= 0.01285234 Iteration 3 RMS(Cart)= 0.01234330 RMS(Int)= 0.00065780 Iteration 4 RMS(Cart)= 0.00052382 RMS(Int)= 0.00037220 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00037220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89133 0.00082 0.00331 0.00297 0.00668 2.89801 R2 2.61586 0.00262 -0.00216 0.00193 -0.00023 2.61563 R3 2.70268 0.00368 0.00063 0.00579 0.00664 2.70932 R4 2.08565 -0.00286 0.00061 -0.00442 -0.00381 2.08184 R5 2.91841 0.00036 0.00140 0.00085 0.00253 2.92094 R6 2.68775 -0.00173 -0.00096 -0.00635 -0.00731 2.68044 R7 2.08646 -0.00029 0.00059 0.00052 0.00111 2.08758 R8 2.88118 0.00354 -0.00075 0.01313 0.01212 2.89330 R9 2.68936 0.00191 0.00049 0.00347 0.00396 2.69332 R10 2.08498 -0.00098 -0.00011 -0.00232 -0.00242 2.08255 R11 2.95103 -0.00348 -0.00669 -0.00186 -0.00894 2.94209 R12 2.65841 -0.00000 -0.00413 -0.00760 -0.01173 2.64668 R13 2.07260 -0.00058 -0.00152 -0.00519 -0.00671 2.06588 R14 2.87879 0.00336 0.00665 0.01559 0.02224 2.90103 R15 2.67384 0.00157 -0.00060 -0.00167 -0.00254 2.67130 R16 2.06689 0.00101 0.00069 0.00280 0.00350 2.07038 R17 2.48273 0.02634 0.00118 0.03353 0.03471 2.51744 R18 2.30790 0.00082 0.00073 -0.00125 -0.00051 2.30738 R19 1.83150 0.00130 -0.00025 0.00138 0.00114 1.83263 R20 1.83137 0.00062 -0.00002 0.00063 0.00061 1.83198 R21 1.83181 0.00038 -0.00010 0.00019 0.00009 1.83190 R22 1.84148 0.00092 0.00187 0.00317 0.00504 1.84652 R23 1.85564 -0.00327 0.00513 0.00226 0.00739 1.86303 A1 1.90373 0.00124 0.00062 0.00379 0.00477 1.90850 A2 1.97702 -0.00141 0.00476 -0.00773 -0.00350 1.97351 A3 1.86994 0.00040 -0.00429 0.00564 0.00126 1.87120 A4 1.88429 -0.00046 0.00064 -0.00531 -0.00455 1.87974 A5 1.94948 -0.00051 0.00083 0.00098 0.00173 1.95120 A6 1.88047 0.00071 -0.00251 0.00264 0.00032 1.88079 A7 1.90389 -0.00046 0.00098 -0.00222 -0.00172 1.90217 A8 1.90518 0.00077 0.00101 0.00253 0.00357 1.90875 A9 1.86374 -0.00027 -0.00282 0.00026 -0.00233 1.86140 A10 1.94217 -0.00070 -0.00137 -0.00691 -0.00806 1.93411 A11 1.92079 0.00024 0.00128 -0.00021 0.00115 1.92194 A12 1.92620 0.00042 0.00087 0.00679 0.00756 1.93377 A13 1.90252 -0.00063 -0.00407 0.00687 0.00201 1.90453 A14 1.93191 0.00166 0.00270 0.01016 0.01298 1.94489 A15 1.92409 -0.00052 0.00238 -0.00482 -0.00214 1.92195 A16 1.88993 -0.00043 -0.00441 -0.00920 -0.01343 1.87650 A17 1.88119 0.00030 0.00020 0.00114 0.00166 1.88285 A18 1.93290 -0.00042 0.00292 -0.00428 -0.00157 1.93133 A19 1.92825 0.00158 -0.01419 -0.00740 -0.02350 1.90475 A20 1.94857 0.00233 0.01907 0.02856 0.04853 1.99710 A21 1.85714 -0.00147 -0.00023 -0.00254 -0.00231 1.85483 A22 2.00019 -0.00414 0.00300 0.00255 0.00620 2.00640 A23 1.81967 0.00118 0.00132 0.00968 0.01107 1.83075 A24 1.89980 0.00056 -0.01063 -0.03381 -0.04458 1.85522 A25 1.96169 -0.00273 -0.00169 0.01135 0.00999 1.97167 A26 1.94500 -0.00211 -0.01034 -0.01505 -0.02688 1.91813 A27 1.86371 0.00128 0.00386 0.00469 0.00894 1.87266 A28 1.98236 0.00625 -0.00631 0.00790 0.00190 1.98426 A29 1.85386 -0.00255 0.00920 -0.01247 -0.00363 1.85023 A30 1.84680 -0.00029 0.00817 0.00304 0.01177 1.85857 A31 2.00787 0.00425 -0.00485 -0.00404 -0.00908 1.99880 A32 2.13311 -0.00461 0.00557 0.00552 0.01089 2.14400 A33 2.14047 0.00039 -0.00156 -0.00181 -0.00355 2.13693 A34 1.87850 -0.00161 0.00149 -0.00655 -0.00505 1.87344 A35 1.87804 0.00019 0.00099 0.00163 0.00261 1.88066 A36 1.88930 0.00094 0.00305 0.00812 0.01117 1.90048 A37 1.90216 -0.00411 -0.00581 -0.02746 -0.03327 1.86889 A38 2.02849 0.00196 -0.00519 -0.00027 -0.00719 2.02130 A39 1.82567 0.00553 -0.00355 0.00937 0.00582 1.83149 D1 -3.04193 0.00074 0.02042 0.01438 0.03477 -3.00716 D2 -0.91639 0.00008 0.01998 0.00609 0.02602 -0.89037 D3 1.16599 0.00085 0.01995 0.01568 0.03563 1.20162 D4 -0.94297 0.00011 0.02473 0.00527 0.03004 -0.91292 D5 1.18258 -0.00056 0.02429 -0.00302 0.02129 1.20387 D6 -3.01823 0.00021 0.02426 0.00657 0.03090 -2.98733 D7 1.12828 0.00042 0.02161 0.00773 0.02921 1.15749 D8 -3.02936 -0.00025 0.02117 -0.00057 0.02046 -3.00890 D9 -0.94698 0.00052 0.02114 0.00902 0.03007 -0.91691 D10 -3.08634 -0.00100 0.01463 -0.01793 -0.00345 -3.08979 D11 1.04174 0.00026 0.00803 -0.00746 0.00077 1.04251 D12 -1.02263 -0.00002 0.01022 -0.00795 0.00223 -1.02040 D13 0.93326 0.00028 -0.00655 0.02857 0.02148 0.95474 D14 3.04325 0.00063 -0.00234 0.02475 0.02211 3.06536 D15 -1.13189 0.00016 -0.00242 0.02443 0.02179 -1.11010 D16 0.98231 0.00060 -0.00242 -0.01028 -0.01293 0.96938 D17 -1.09463 0.00053 0.00390 -0.00939 -0.00552 -1.10015 D18 3.04392 0.00028 -0.00323 -0.00759 -0.01097 3.03295 D19 -1.12068 0.00039 -0.00346 -0.00761 -0.01120 -1.13188 D20 3.08556 0.00031 0.00287 -0.00673 -0.00378 3.08178 D21 0.94092 0.00006 -0.00426 -0.00492 -0.00923 0.93169 D22 3.02164 0.00015 -0.00452 -0.01138 -0.01610 3.00555 D23 0.94470 0.00007 0.00180 -0.01050 -0.00868 0.93602 D24 -1.19994 -0.00017 -0.00533 -0.00869 -0.01413 -1.21407 D25 2.98672 0.00040 0.00413 0.01216 0.01654 3.00326 D26 -1.19424 -0.00011 0.00515 0.00669 0.01164 -1.18259 D27 0.94351 0.00002 0.00645 0.00640 0.01280 0.95631 D28 -0.98576 -0.00193 -0.03552 -0.00462 -0.03978 -1.02554 D29 3.04978 0.00048 -0.04343 -0.02484 -0.06802 2.98176 D30 0.97923 -0.00058 -0.04092 0.00184 -0.03909 0.94013 D31 1.11718 -0.00055 -0.03731 0.00622 -0.03093 1.08625 D32 -1.13046 0.00186 -0.04522 -0.01399 -0.05917 -1.18963 D33 3.08217 0.00080 -0.04271 0.01269 -0.03024 3.05193 D34 -3.07416 -0.00113 -0.03618 -0.00338 -0.03931 -3.11347 D35 0.96138 0.00129 -0.04409 -0.02360 -0.06755 0.89383 D36 -1.10917 0.00022 -0.04158 0.00308 -0.03862 -1.14779 D37 -1.12840 -0.00017 0.00612 0.00245 0.00812 -1.12028 D38 3.07025 -0.00012 0.01223 -0.00626 0.00642 3.07667 D39 1.01113 0.00003 0.01296 0.00038 0.01333 1.02445 D40 -1.31321 -0.00432 0.07270 0.01581 0.08833 -1.22488 D41 0.93488 0.00016 0.05352 0.02337 0.07663 1.01151 D42 2.94379 -0.00055 0.06020 0.02191 0.08174 3.02553 D43 0.90619 -0.00315 0.08918 0.05065 0.13977 1.04596 D44 -3.12891 0.00132 0.07000 0.05821 0.12807 -3.00084 D45 -1.11999 0.00062 0.07667 0.05676 0.13318 -0.98682 D46 2.98110 -0.00393 0.07865 0.01698 0.09577 3.07687 D47 -1.05400 0.00055 0.05947 0.02454 0.08407 -0.96993 D48 0.95492 -0.00016 0.06614 0.02309 0.08918 1.04410 D49 1.83374 -0.00221 -0.17719 -0.28938 -0.46632 1.36742 D50 -0.37522 -0.00295 -0.17645 -0.30598 -0.48226 -0.85748 D51 -2.40451 -0.00230 -0.17271 -0.29672 -0.46986 -2.87436 D52 2.21166 0.00101 0.07696 0.08878 0.16523 2.37688 D53 -0.99162 0.00151 0.05729 0.08283 0.13952 -0.85210 D54 -0.01678 0.00096 0.09856 0.09302 0.19221 0.17543 D55 3.06312 0.00146 0.07889 0.08707 0.16651 -3.05356 D56 -2.03943 -0.00044 0.08623 0.09290 0.17915 -1.86028 D57 1.04048 0.00006 0.06656 0.08695 0.15344 1.19392 D58 -0.90659 -0.00008 -0.03293 -0.04272 -0.07564 -0.98223 D59 1.33047 -0.00040 -0.05001 -0.03342 -0.08328 1.24719 D60 -2.92592 -0.00037 -0.03707 -0.04245 -0.07924 -3.00517 D61 -3.11570 -0.00076 -0.01478 -0.03143 -0.04608 3.12141 D62 0.08787 -0.00107 0.00483 -0.02574 -0.02105 0.06681 Item Value Threshold Converged? Maximum Force 0.026337 0.002500 NO RMS Force 0.002935 0.001667 NO Maximum Displacement 0.445929 0.010000 NO RMS Displacement 0.090426 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533563 0.000000 3 C 2.506667 1.545696 0.000000 4 C 2.881771 2.506749 1.531068 0.000000 5 C 2.412197 2.925567 2.516088 1.556885 0.000000 6 C 3.087946 3.736519 3.125313 2.577972 1.535160 7 O 1.384131 2.382054 3.721573 4.100042 3.578484 8 O 2.409607 1.418428 2.441188 2.954577 3.555318 9 O 2.949526 2.455724 1.425243 2.385156 2.872430 10 O 4.235997 3.779214 2.465596 1.400562 2.495121 11 O 1.433712 2.476036 2.875745 2.433184 1.413592 12 O 3.027798 4.064608 3.872401 3.646559 2.414340 13 O 4.192407 4.578658 3.611073 3.006355 2.425021 14 H 1.101660 2.136661 2.754860 3.299280 2.687492 15 H 2.131437 1.104698 2.187289 3.468911 3.877959 16 H 3.468647 2.185307 1.102041 2.143527 3.465646 17 H 3.110701 2.630542 2.115980 1.093218 2.119896 18 H 3.312553 3.867260 3.446453 2.153704 1.095600 19 H 1.912186 3.222399 4.410770 4.617021 3.781313 20 H 3.245199 1.946882 2.655692 3.368409 4.267432 21 H 3.322797 2.658984 1.966122 3.238090 3.762523 22 H 4.431194 4.150717 2.770424 1.928795 2.576044 23 H 3.912533 4.843099 4.496752 4.337071 3.234527 6 7 8 9 10 6 C 0.000000 7 O 4.318473 0.000000 8 O 4.730484 2.713110 0.000000 9 O 2.711769 4.253865 3.692897 0.000000 10 O 3.058940 5.491794 4.180860 2.937903 0.000000 11 O 2.469572 2.275540 2.974425 3.405223 3.692286 12 O 1.332171 4.018226 5.164802 3.303755 4.341189 13 O 1.221015 5.483087 5.574908 2.979941 2.917462 14 H 2.764906 2.064417 3.334366 2.623806 4.497909 15 H 4.421032 2.675481 2.084461 2.681297 4.627562 16 H 4.107140 4.541564 2.662945 2.086622 2.654420 17 H 3.468862 4.068529 2.507635 3.305477 2.003989 18 H 2.117746 4.286978 4.231443 3.881349 2.713022 19 H 4.348839 0.969787 3.624555 4.771470 5.971336 20 H 5.382474 3.570534 0.969440 3.927491 4.399206 21 H 3.562819 4.473482 3.930218 0.969400 3.792683 22 H 2.605165 5.767504 4.810190 2.744167 0.977135 23 H 1.850315 4.901850 6.027070 3.663037 4.818874 11 12 13 14 15 11 O 0.000000 12 O 2.666368 0.000000 13 O 3.608406 2.238410 0.000000 14 H 2.057384 2.399140 3.818846 0.000000 15 H 3.381798 4.557683 5.214295 2.368113 0.000000 16 H 3.870039 4.937475 4.402665 3.774671 2.590185 17 H 2.583224 4.441480 3.994591 3.823966 3.681205 18 H 2.019334 3.003336 2.759329 3.678022 4.882790 19 H 2.428190 3.810220 5.558967 2.290940 3.523027 20 H 3.871497 5.904627 6.100397 4.047632 2.292563 21 H 4.084652 3.933322 3.824922 2.895054 2.472938 22 H 3.905595 3.906110 2.142279 4.459952 4.901692 23 H 3.643307 0.985874 2.243531 3.140640 5.226319 16 17 18 19 20 16 H 0.000000 17 H 2.455927 0.000000 18 H 4.268316 2.404260 0.000000 19 H 5.325691 4.652740 4.377164 0.000000 20 H 2.470346 2.912612 4.949465 4.514565 0.000000 21 H 2.334419 4.046736 4.804710 5.044614 4.025614 22 H 3.107407 2.800235 2.850263 6.153810 5.079344 23 H 5.503653 5.230129 3.755409 4.668236 6.710104 21 22 23 21 H 0.000000 22 H 3.624561 0.000000 23 H 4.210681 4.211241 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320219 0.929708 0.159954 2 6 0 1.654184 -0.507572 0.577694 3 6 0 0.344438 -1.324096 0.661553 4 6 0 -0.390290 -1.232609 -0.678586 5 6 0 -0.689077 0.262055 -0.995755 6 6 0 -1.758122 0.867654 -0.075369 7 8 0 2.494250 1.620263 -0.086223 8 8 0 2.543886 -1.077662 -0.368544 9 8 0 -0.527176 -0.808900 1.664639 10 8 0 -1.489199 -2.092882 -0.796494 11 8 0 0.517435 0.998030 -1.025963 12 8 0 -1.469536 2.085611 0.380677 13 8 0 -2.827896 0.322077 0.145550 14 1 0 0.743990 1.382686 0.982405 15 1 0 2.127859 -0.445743 1.573769 16 1 0 0.571071 -2.385745 0.851372 17 1 0 0.326588 -1.544175 -1.442875 18 1 0 -1.103989 0.303397 -2.008908 19 1 0 2.252256 2.534509 -0.300889 20 1 0 2.837951 -1.933069 -0.019805 21 1 0 -0.104253 -0.911692 2.530841 22 1 0 -2.227394 -1.684744 -0.303256 23 1 0 -2.246294 2.341439 0.931265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1441489 0.7648887 0.5875097 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 951.3421739647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.172864951 A.U. after 13 cycles Convg = 0.7476D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011660966 RMS 0.002158979 Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.00D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00380 0.00560 0.00728 0.00923 0.01239 Eigenvalues --- 0.01332 0.01356 0.01714 0.02692 0.03361 Eigenvalues --- 0.03777 0.04391 0.04734 0.05013 0.05103 Eigenvalues --- 0.05609 0.05841 0.06140 0.06370 0.06579 Eigenvalues --- 0.06743 0.06894 0.07399 0.07939 0.09210 Eigenvalues --- 0.10174 0.10926 0.14853 0.15090 0.15941 Eigenvalues --- 0.16008 0.16060 0.16510 0.16563 0.17837 Eigenvalues --- 0.19318 0.20955 0.21439 0.24403 0.26143 Eigenvalues --- 0.27200 0.27259 0.29781 0.31534 0.34123 Eigenvalues --- 0.34322 0.34389 0.34424 0.34493 0.36102 Eigenvalues --- 0.38052 0.39359 0.40971 0.41597 0.41653 Eigenvalues --- 0.42101 0.48695 0.51337 0.51371 0.51447 Eigenvalues --- 0.51541 0.74411 1.027251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.948 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.69081 0.30919 Cosine: 0.948 > 0.500 Length: 1.056 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.07457258 RMS(Int)= 0.01546794 Iteration 2 RMS(Cart)= 0.01478621 RMS(Int)= 0.00081721 Iteration 3 RMS(Cart)= 0.00076441 RMS(Int)= 0.00024723 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00024723 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024723 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89801 0.00124 -0.00207 0.00047 -0.00181 2.89620 R2 2.61563 0.00207 0.00007 0.00853 0.00860 2.62423 R3 2.70932 0.00235 -0.00205 0.01145 0.00911 2.71844 R4 2.08184 -0.00130 0.00118 -0.01207 -0.01089 2.07095 R5 2.92094 0.00035 -0.00078 0.00181 0.00067 2.92161 R6 2.68044 -0.00052 0.00226 -0.01273 -0.01047 2.66997 R7 2.08758 -0.00042 -0.00034 -0.00054 -0.00088 2.08669 R8 2.89330 0.00169 -0.00375 0.02213 0.01868 2.91198 R9 2.69332 0.00081 -0.00122 0.00296 0.00174 2.69505 R10 2.08255 -0.00015 0.00075 -0.00335 -0.00260 2.07996 R11 2.94209 -0.00359 0.00276 -0.01072 -0.00773 2.93436 R12 2.64668 0.00310 0.00363 -0.00394 -0.00031 2.64637 R13 2.06588 0.00059 0.00208 -0.00197 0.00010 2.06599 R14 2.90103 -0.00225 -0.00688 0.02199 0.01511 2.91614 R15 2.67130 0.00235 0.00078 -0.00245 -0.00133 2.66997 R16 2.07038 -0.00009 -0.00108 0.00699 0.00591 2.07630 R17 2.51744 0.01166 -0.01073 0.08674 0.07601 2.59344 R18 2.30738 -0.00459 0.00016 -0.01229 -0.01213 2.29526 R19 1.83263 0.00085 -0.00035 0.00411 0.00376 1.83639 R20 1.83198 0.00037 -0.00019 0.00143 0.00124 1.83322 R21 1.83190 0.00063 -0.00003 0.00069 0.00066 1.83256 R22 1.84652 -0.00088 -0.00156 -0.00016 -0.00172 1.84480 R23 1.86303 -0.00738 -0.00229 -0.00500 -0.00729 1.85575 A1 1.90850 0.00042 -0.00147 0.01283 0.01112 1.91961 A2 1.97351 -0.00105 0.00108 -0.03308 -0.03276 1.94076 A3 1.87120 0.00053 -0.00039 0.01670 0.01657 1.88777 A4 1.87974 -0.00039 0.00141 -0.01096 -0.00907 1.87067 A5 1.95120 -0.00050 -0.00053 0.00415 0.00332 1.95453 A6 1.88079 0.00098 -0.00010 0.01013 0.01017 1.89096 A7 1.90217 0.00044 0.00053 -0.01773 -0.01799 1.88418 A8 1.90875 -0.00098 -0.00110 0.00582 0.00502 1.91377 A9 1.86140 0.00072 0.00072 0.00609 0.00672 1.86813 A10 1.93411 0.00084 0.00249 -0.00301 -0.00053 1.93358 A11 1.92194 -0.00123 -0.00036 -0.00998 -0.00991 1.91204 A12 1.93377 0.00021 -0.00234 0.01865 0.01611 1.94987 A13 1.90453 -0.00254 -0.00062 0.01229 0.01117 1.91570 A14 1.94489 -0.00040 -0.00401 0.01370 0.00968 1.95458 A15 1.92195 0.00082 0.00066 -0.01104 -0.01010 1.91185 A16 1.87650 0.00280 0.00415 -0.00859 -0.00427 1.87222 A17 1.88285 0.00066 -0.00051 -0.00381 -0.00425 1.87860 A18 1.93133 -0.00129 0.00048 -0.00273 -0.00232 1.92901 A19 1.90475 0.00419 0.00727 0.00111 0.00813 1.91288 A20 1.99710 0.00064 -0.01501 -0.00674 -0.02215 1.97495 A21 1.85483 -0.00272 0.00071 0.00127 0.00188 1.85671 A22 2.00640 -0.00553 -0.00192 -0.01983 -0.02179 1.98461 A23 1.83075 0.00032 -0.00342 0.02324 0.01974 1.85048 A24 1.85522 0.00314 0.01379 0.00575 0.01972 1.87494 A25 1.97167 -0.00363 -0.00309 0.00033 -0.00348 1.96819 A26 1.91813 -0.00210 0.00831 -0.00916 -0.00101 1.91712 A27 1.87266 0.00235 -0.00276 0.00579 0.00290 1.87555 A28 1.98426 0.00681 -0.00059 0.04110 0.04061 2.02487 A29 1.85023 -0.00292 0.00112 -0.04059 -0.03931 1.81092 A30 1.85857 -0.00053 -0.00364 -0.00059 -0.00400 1.85457 A31 1.99880 0.00188 0.00281 -0.00966 -0.00683 1.99197 A32 2.14400 -0.00306 -0.00337 0.00345 0.00011 2.14411 A33 2.13693 0.00123 0.00110 0.00613 0.00725 2.14418 A34 1.87344 -0.00107 0.00156 -0.01711 -0.01554 1.85790 A35 1.88066 0.00005 -0.00081 0.00339 0.00258 1.88324 A36 1.90048 -0.00074 -0.00345 0.00781 0.00436 1.90484 A37 1.86889 -0.00132 0.01029 -0.02444 -0.01415 1.85475 A38 2.02130 0.00114 0.00222 0.00212 0.00367 2.02497 A39 1.83149 0.00209 -0.00180 0.02469 0.02289 1.85438 D1 -3.00716 -0.00074 -0.01075 -0.03074 -0.04113 -3.04829 D2 -0.89037 -0.00004 -0.00805 -0.04184 -0.04980 -0.94017 D3 1.20162 0.00008 -0.01102 -0.01290 -0.02368 1.17794 D4 -0.91292 -0.00163 -0.00929 -0.05726 -0.06599 -0.97891 D5 1.20387 -0.00093 -0.00658 -0.06835 -0.07466 1.12921 D6 -2.98733 -0.00081 -0.00955 -0.03942 -0.04854 -3.03586 D7 1.15749 -0.00069 -0.00903 -0.05318 -0.06212 1.09537 D8 -3.00890 0.00000 -0.00633 -0.06428 -0.07080 -3.07970 D9 -0.91691 0.00013 -0.00930 -0.03535 -0.04467 -0.96158 D10 -3.08979 -0.00095 0.00107 -0.09579 -0.09507 3.09833 D11 1.04251 0.00033 -0.00024 -0.05626 -0.05619 0.98632 D12 -1.02040 -0.00033 -0.00069 -0.06419 -0.06484 -1.08524 D13 0.95474 0.00031 -0.00664 0.08005 0.07352 1.02827 D14 3.06536 -0.00010 -0.00684 0.06786 0.06149 3.12685 D15 -1.11010 -0.00036 -0.00674 0.07234 0.06601 -1.04410 D16 0.96938 -0.00002 0.00400 0.01903 0.02316 0.99254 D17 -1.10015 -0.00162 0.00171 0.01348 0.01521 -1.08494 D18 3.03295 -0.00027 0.00339 0.01527 0.01866 3.05161 D19 -1.13188 0.00038 0.00346 0.02509 0.02872 -1.10316 D20 3.08178 -0.00121 0.00117 0.01954 0.02077 3.10255 D21 0.93169 0.00013 0.00285 0.02133 0.02422 0.95592 D22 3.00555 0.00040 0.00498 0.01037 0.01550 3.02105 D23 0.93602 -0.00120 0.00268 0.00482 0.00755 0.94357 D24 -1.21407 0.00015 0.00437 0.00661 0.01101 -1.20306 D25 3.00326 0.00007 -0.00511 0.02421 0.01947 3.02273 D26 -1.18259 0.00051 -0.00360 0.00408 0.00007 -1.18252 D27 0.95631 -0.00034 -0.00396 0.00219 -0.00174 0.95458 D28 -1.02554 -0.00081 0.01230 0.02170 0.03421 -0.99133 D29 2.98176 0.00257 0.02103 0.05383 0.07497 3.05673 D30 0.94013 0.00014 0.01209 0.04968 0.06190 1.00204 D31 1.08625 -0.00110 0.00956 0.04020 0.04986 1.13611 D32 -1.18963 0.00228 0.01829 0.07233 0.09061 -1.09902 D33 3.05193 -0.00015 0.00935 0.06818 0.07755 3.12947 D34 -3.11347 -0.00072 0.01215 0.03020 0.04252 -3.07095 D35 0.89383 0.00265 0.02088 0.06232 0.08328 0.97711 D36 -1.14779 0.00022 0.01194 0.05817 0.07021 -1.07758 D37 -1.12028 -0.00057 -0.00251 -0.02482 -0.02755 -1.14783 D38 3.07667 0.00102 -0.00199 -0.04246 -0.04426 3.03241 D39 1.02445 -0.00072 -0.00412 -0.03130 -0.03539 0.98906 D40 -1.22488 -0.00530 -0.02731 -0.07623 -0.10334 -1.32822 D41 1.01151 -0.00075 -0.02369 -0.02823 -0.05185 0.95966 D42 3.02553 -0.00117 -0.02527 -0.03048 -0.05552 2.97002 D43 1.04596 -0.00531 -0.04321 -0.10137 -0.14443 0.90153 D44 -3.00084 -0.00076 -0.03960 -0.05337 -0.09293 -3.09377 D45 -0.98682 -0.00119 -0.04118 -0.05562 -0.09660 -1.08342 D46 3.07687 -0.00419 -0.02961 -0.08966 -0.11927 2.95760 D47 -0.96993 0.00036 -0.02599 -0.04166 -0.06777 -1.03771 D48 1.04410 -0.00006 -0.02757 -0.04391 -0.07145 0.97265 D49 1.36742 0.00053 0.14418 0.13547 0.27981 1.64724 D50 -0.85748 -0.00097 0.14911 0.15859 0.30742 -0.55006 D51 -2.87436 -0.00040 0.14528 0.13704 0.28242 -2.59194 D52 2.37688 0.00001 -0.05109 0.02237 -0.02871 2.34817 D53 -0.85210 0.00061 -0.04314 0.02164 -0.02149 -0.87359 D54 0.17543 0.00025 -0.05943 0.00000 -0.05981 0.11562 D55 -3.05356 0.00085 -0.05148 -0.00073 -0.05258 -3.10614 D56 -1.86028 -0.00093 -0.05539 0.00424 -0.05079 -1.91107 D57 1.19392 -0.00033 -0.04744 0.00351 -0.04356 1.15036 D58 -0.98223 0.00186 0.02339 -0.03897 -0.01525 -0.99749 D59 1.24719 0.00063 0.02575 -0.01340 0.01281 1.25999 D60 -3.00517 0.00045 0.02450 -0.04084 -0.01597 -3.02114 D61 3.12141 -0.00030 0.01425 -0.06062 -0.04639 3.07502 D62 0.06681 -0.00065 0.00651 -0.05974 -0.05322 0.01360 Item Value Threshold Converged? Maximum Force 0.011661 0.002500 NO RMS Force 0.002159 0.001667 NO Maximum Displacement 0.434705 0.010000 NO RMS Displacement 0.075953 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532604 0.000000 3 C 2.489989 1.546049 0.000000 4 C 2.892512 2.525034 1.540955 0.000000 5 C 2.418478 2.933578 2.528047 1.552794 0.000000 6 C 3.146578 3.824129 3.201908 2.578226 1.543155 7 O 1.388680 2.394192 3.722616 4.133862 3.582567 8 O 2.408634 1.412885 2.436578 2.952603 3.514084 9 O 2.930715 2.464827 1.426162 2.390266 2.914281 10 O 4.216951 3.787241 2.456187 1.400399 2.474079 11 O 1.438534 2.452060 2.856302 2.428339 1.412889 12 O 3.078498 4.145524 3.934412 3.667744 2.448763 13 O 4.258369 4.693131 3.730921 3.011896 2.426909 14 H 1.095897 2.144035 2.715083 3.267439 2.672482 15 H 2.135372 1.104231 2.179965 3.481234 3.897186 16 H 3.451104 2.177177 1.100666 2.147954 3.469688 17 H 3.190273 2.683233 2.126042 1.093273 2.131592 18 H 3.319803 3.863959 3.458502 2.154585 1.098730 19 H 1.907109 3.226654 4.390339 4.602003 3.733340 20 H 3.246317 1.944208 2.652830 3.357634 4.226992 21 H 3.327196 2.685624 1.970083 3.245257 3.813080 22 H 4.369687 4.201861 2.878558 1.918364 2.431039 23 H 3.990228 4.975675 4.617070 4.381009 3.272808 6 7 8 9 10 6 C 0.000000 7 O 4.356232 0.000000 8 O 4.758021 2.754628 0.000000 9 O 2.839386 4.236125 3.694384 0.000000 10 O 2.960735 5.507337 4.210079 2.871270 0.000000 11 O 2.508044 2.275526 2.904158 3.415501 3.681173 12 O 1.372391 4.034781 5.202992 3.391259 4.270958 13 O 1.214597 5.527729 5.618240 3.183097 2.802465 14 H 2.816160 2.066140 3.337654 2.576990 4.405239 15 H 4.539361 2.682395 2.090521 2.686410 4.617169 16 H 4.176199 4.546254 2.659917 2.084730 2.669868 17 H 3.475646 4.189451 2.540880 3.313106 2.018261 18 H 2.096427 4.289425 4.165232 3.932419 2.732165 19 H 4.334711 0.971774 3.632488 4.747118 5.929734 20 H 5.420181 3.612631 0.970096 3.935666 4.427248 21 H 3.711926 4.475943 3.952113 0.969748 3.722418 22 H 2.389530 5.711119 4.843435 2.846185 0.976227 23 H 1.897893 4.935181 6.104496 3.834120 4.755971 11 12 13 14 15 11 O 0.000000 12 O 2.727919 0.000000 13 O 3.633873 2.273149 0.000000 14 H 2.064630 2.446891 3.883638 0.000000 15 H 3.372876 4.667482 5.371826 2.402216 0.000000 16 H 3.841086 4.998352 4.522463 3.738046 2.568682 17 H 2.626675 4.496100 3.971380 3.856904 3.720531 18 H 2.018102 3.032413 2.712734 3.670929 4.891028 19 H 2.388942 3.785806 5.545305 2.306374 3.553624 20 H 3.804001 5.955759 6.161060 4.057599 2.302837 21 H 4.111295 4.053497 4.049649 2.889896 2.498908 22 H 3.784672 3.728799 1.932200 4.347233 4.978141 23 H 3.703466 0.982018 2.307389 3.232132 5.406224 16 17 18 19 20 16 H 0.000000 17 H 2.433728 0.000000 18 H 4.269665 2.394452 0.000000 19 H 5.310362 4.719537 4.319655 0.000000 20 H 2.466409 2.905802 4.879104 4.532239 0.000000 21 H 2.323999 4.057307 4.860020 5.057300 4.053457 22 H 3.295419 2.763792 2.681409 6.011770 5.158763 23 H 5.629307 5.290604 3.767784 4.652544 6.811451 21 22 23 21 H 0.000000 22 H 3.745688 0.000000 23 H 4.428349 4.059588 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319031 0.935858 0.194266 2 6 0 1.716718 -0.507152 0.523574 3 6 0 0.421891 -1.344287 0.637127 4 6 0 -0.385534 -1.235028 -0.670800 5 6 0 -0.687387 0.257777 -0.973436 6 6 0 -1.813174 0.831023 -0.087253 7 8 0 2.455113 1.700439 -0.036312 8 8 0 2.553568 -1.013802 -0.495854 9 8 0 -0.419381 -0.885958 1.693598 10 8 0 -1.521596 -2.053701 -0.686673 11 8 0 0.517566 0.995135 -0.998848 12 8 0 -1.534118 2.064135 0.446620 13 8 0 -2.886100 0.279481 0.053735 14 1 0 0.724781 1.325290 1.028652 15 1 0 2.230125 -0.486200 1.500968 16 1 0 0.680351 -2.404338 0.781890 17 1 0 0.275984 -1.577429 -1.471051 18 1 0 -1.102015 0.310873 -1.989542 19 1 0 2.144472 2.588985 -0.277835 20 1 0 2.876797 -1.883208 -0.211703 21 1 0 0.025789 -1.035310 2.542084 22 1 0 -2.264502 -1.496437 -0.385732 23 1 0 -2.341462 2.342810 0.931279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1488622 0.7522670 0.5794412 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 947.9745308478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.172837742 A.U. after 13 cycles Convg = 0.5298D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020007994 RMS 0.002361439 Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.22D-02 RLast= 6.87D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00330 0.00594 0.00804 0.00911 0.01287 Eigenvalues --- 0.01333 0.01357 0.01723 0.02848 0.03399 Eigenvalues --- 0.03867 0.04449 0.04822 0.05042 0.05307 Eigenvalues --- 0.05579 0.05858 0.05954 0.06333 0.06450 Eigenvalues --- 0.06787 0.06919 0.07434 0.07867 0.09195 Eigenvalues --- 0.10112 0.10987 0.14910 0.15648 0.16005 Eigenvalues --- 0.16027 0.16221 0.16536 0.17041 0.18222 Eigenvalues --- 0.19428 0.21267 0.22235 0.24369 0.26539 Eigenvalues --- 0.27165 0.27271 0.29525 0.33845 0.34124 Eigenvalues --- 0.34345 0.34394 0.34425 0.34449 0.36523 Eigenvalues --- 0.37811 0.39453 0.40941 0.41633 0.41903 Eigenvalues --- 0.42777 0.51069 0.51346 0.51406 0.51529 Eigenvalues --- 0.52533 0.73738 1.033941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.868 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03470493 RMS(Int)= 0.00301176 Iteration 2 RMS(Cart)= 0.00299786 RMS(Int)= 0.00004060 Iteration 3 RMS(Cart)= 0.00002241 RMS(Int)= 0.00003703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003703 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89620 -0.00063 0.00000 -0.00208 -0.00208 2.89412 R2 2.62423 -0.00070 0.00000 -0.00209 -0.00209 2.62213 R3 2.71844 -0.00063 0.00000 -0.00539 -0.00538 2.71305 R4 2.07095 0.00157 0.00000 0.00527 0.00527 2.07621 R5 2.92161 0.00065 0.00000 0.00008 0.00009 2.92170 R6 2.66997 0.00160 0.00000 0.00566 0.00566 2.67562 R7 2.08669 0.00010 0.00000 -0.00000 -0.00000 2.08669 R8 2.91198 -0.00230 0.00000 -0.00497 -0.00498 2.90700 R9 2.69505 -0.00084 0.00000 0.00005 0.00005 2.69511 R10 2.07996 0.00080 0.00000 0.00164 0.00164 2.08160 R11 2.93436 0.00105 0.00000 0.00832 0.00832 2.94268 R12 2.64637 0.00721 0.00000 0.01011 0.01011 2.65648 R13 2.06599 0.00085 0.00000 0.00096 0.00096 2.06695 R14 2.91614 -0.00692 0.00000 -0.01489 -0.01489 2.90125 R15 2.66997 -0.00137 0.00000 0.00128 0.00127 2.67124 R16 2.07630 -0.00130 0.00000 -0.00381 -0.00381 2.07249 R17 2.59344 -0.02001 0.00000 -0.03789 -0.03789 2.55555 R18 2.29526 -0.00042 0.00000 0.00594 0.00594 2.30120 R19 1.83639 -0.00058 0.00000 -0.00122 -0.00122 1.83517 R20 1.83322 -0.00035 0.00000 -0.00044 -0.00044 1.83278 R21 1.83256 -0.00006 0.00000 0.00015 0.00015 1.83271 R22 1.84480 0.00030 0.00000 0.00159 0.00159 1.84639 R23 1.85575 -0.00507 0.00000 -0.00306 -0.00306 1.85268 A1 1.91961 -0.00054 0.00000 -0.00456 -0.00460 1.91502 A2 1.94076 0.00094 0.00000 0.00962 0.00962 1.95038 A3 1.88777 -0.00035 0.00000 -0.00472 -0.00474 1.88303 A4 1.87067 0.00018 0.00000 0.00537 0.00539 1.87606 A5 1.95453 0.00003 0.00000 -0.00334 -0.00337 1.95116 A6 1.89096 -0.00022 0.00000 -0.00205 -0.00205 1.88891 A7 1.88418 0.00060 0.00000 0.00925 0.00925 1.89343 A8 1.91377 -0.00136 0.00000 -0.00538 -0.00542 1.90835 A9 1.86813 0.00063 0.00000 -0.00028 -0.00034 1.86779 A10 1.93358 0.00129 0.00000 0.00424 0.00423 1.93782 A11 1.91204 -0.00054 0.00000 0.00220 0.00221 1.91425 A12 1.94987 -0.00060 0.00000 -0.00957 -0.00959 1.94029 A13 1.91570 -0.00014 0.00000 -0.00072 -0.00081 1.91489 A14 1.95458 -0.00146 0.00000 -0.00841 -0.00836 1.94621 A15 1.91185 0.00078 0.00000 0.00331 0.00330 1.91515 A16 1.87222 0.00083 0.00000 0.00754 0.00757 1.87980 A17 1.87860 0.00009 0.00000 0.00115 0.00117 1.87977 A18 1.92901 -0.00005 0.00000 -0.00246 -0.00249 1.92652 A19 1.91288 -0.00010 0.00000 0.00697 0.00684 1.91971 A20 1.97495 -0.00225 0.00000 0.00515 0.00505 1.98000 A21 1.85671 0.00087 0.00000 -0.00652 -0.00653 1.85018 A22 1.98461 0.00257 0.00000 0.01049 0.01038 1.99499 A23 1.85048 -0.00203 0.00000 -0.01478 -0.01472 1.83576 A24 1.87494 0.00086 0.00000 -0.00434 -0.00429 1.87066 A25 1.96819 -0.00065 0.00000 0.00114 0.00118 1.96937 A26 1.91712 0.00221 0.00000 0.01406 0.01407 1.93119 A27 1.87555 -0.00009 0.00000 -0.00225 -0.00227 1.87328 A28 2.02487 -0.00158 0.00000 -0.01831 -0.01834 2.00653 A29 1.81092 0.00077 0.00000 0.01084 0.01081 1.82173 A30 1.85457 -0.00071 0.00000 -0.00543 -0.00539 1.84918 A31 1.99197 0.00066 0.00000 0.00383 0.00382 1.99579 A32 2.14411 0.00057 0.00000 0.00081 0.00080 2.14491 A33 2.14418 -0.00121 0.00000 -0.00410 -0.00411 2.14007 A34 1.85790 0.00104 0.00000 0.00656 0.00656 1.86446 A35 1.88324 -0.00026 0.00000 -0.00185 -0.00185 1.88139 A36 1.90484 -0.00129 0.00000 -0.00670 -0.00670 1.89814 A37 1.85475 0.00711 0.00000 0.02614 0.02614 1.88089 A38 2.02497 -0.00198 0.00000 -0.00427 -0.00444 2.02054 A39 1.85438 -0.00291 0.00000 -0.00562 -0.00562 1.84877 D1 -3.04829 -0.00090 0.00000 -0.00614 -0.00609 -3.05438 D2 -0.94017 0.00022 0.00000 0.00148 0.00148 -0.93869 D3 1.17794 -0.00091 0.00000 -0.01335 -0.01334 1.16460 D4 -0.97891 -0.00044 0.00000 0.00363 0.00369 -0.97522 D5 1.12921 0.00069 0.00000 0.01125 0.01127 1.14047 D6 -3.03586 -0.00044 0.00000 -0.00359 -0.00356 -3.03942 D7 1.09537 -0.00038 0.00000 0.00384 0.00386 1.09923 D8 -3.07970 0.00075 0.00000 0.01146 0.01144 -3.06826 D9 -0.96158 -0.00038 0.00000 -0.00338 -0.00339 -0.96497 D10 3.09833 0.00052 0.00000 0.02665 0.02664 3.12497 D11 0.98632 -0.00042 0.00000 0.01435 0.01435 1.00067 D12 -1.08524 -0.00027 0.00000 0.01539 0.01541 -1.06984 D13 1.02827 -0.00063 0.00000 -0.01769 -0.01771 1.01056 D14 3.12685 -0.00062 0.00000 -0.01425 -0.01421 3.11264 D15 -1.04410 -0.00062 0.00000 -0.01631 -0.01630 -1.06040 D16 0.99254 -0.00087 0.00000 -0.01224 -0.01223 0.98031 D17 -1.08494 -0.00088 0.00000 -0.01586 -0.01586 -1.10080 D18 3.05161 -0.00038 0.00000 -0.00930 -0.00931 3.04230 D19 -1.10316 -0.00034 0.00000 -0.01398 -0.01398 -1.11714 D20 3.10255 -0.00036 0.00000 -0.01760 -0.01761 3.08494 D21 0.95592 0.00015 0.00000 -0.01104 -0.01106 0.94485 D22 3.02105 -0.00008 0.00000 -0.00626 -0.00624 3.01481 D23 0.94357 -0.00010 0.00000 -0.00988 -0.00987 0.93370 D24 -1.20306 0.00041 0.00000 -0.00332 -0.00332 -1.20638 D25 3.02273 -0.00040 0.00000 -0.00614 -0.00611 3.01662 D26 -1.18252 0.00028 0.00000 0.00453 0.00452 -1.17800 D27 0.95458 0.00008 0.00000 0.00365 0.00363 0.95820 D28 -0.99133 0.00212 0.00000 0.02131 0.02128 -0.97004 D29 3.05673 0.00051 0.00000 -0.00256 -0.00261 3.05412 D30 1.00204 0.00016 0.00000 0.00403 0.00400 1.00603 D31 1.13611 0.00077 0.00000 0.01531 0.01530 1.15141 D32 -1.09902 -0.00083 0.00000 -0.00856 -0.00859 -1.10761 D33 3.12947 -0.00118 0.00000 -0.00197 -0.00199 3.12749 D34 -3.07095 0.00120 0.00000 0.01706 0.01707 -3.05387 D35 0.97711 -0.00040 0.00000 -0.00681 -0.00682 0.97029 D36 -1.07758 -0.00075 0.00000 -0.00022 -0.00021 -1.07780 D37 -1.14783 -0.00016 0.00000 0.01368 0.01362 -1.13421 D38 3.03241 0.00035 0.00000 0.01469 0.01473 3.04714 D39 0.98906 -0.00021 0.00000 0.01027 0.01028 0.99935 D40 -1.32822 0.00055 0.00000 -0.00526 -0.00534 -1.33356 D41 0.95966 -0.00024 0.00000 -0.01721 -0.01732 0.94234 D42 2.97002 0.00001 0.00000 -0.01759 -0.01766 2.95236 D43 0.90153 -0.00053 0.00000 0.01577 0.01580 0.91732 D44 -3.09377 -0.00132 0.00000 0.00382 0.00381 -3.08996 D45 -1.08342 -0.00107 0.00000 0.00344 0.00348 -1.07994 D46 2.95760 0.00064 0.00000 0.00671 0.00669 2.96428 D47 -1.03771 -0.00015 0.00000 -0.00524 -0.00529 -1.04300 D48 0.97265 0.00011 0.00000 -0.00562 -0.00563 0.96702 D49 1.64724 -0.00243 0.00000 -0.18363 -0.18359 1.46364 D50 -0.55006 -0.00255 0.00000 -0.20652 -0.20654 -0.75660 D51 -2.59194 -0.00209 0.00000 -0.19148 -0.19149 -2.78343 D52 2.34817 0.00037 0.00000 0.03160 0.03159 2.37976 D53 -0.87359 0.00064 0.00000 0.03882 0.03881 -0.83478 D54 0.11562 -0.00075 0.00000 0.02699 0.02697 0.14259 D55 -3.10614 -0.00048 0.00000 0.03421 0.03420 -3.07194 D56 -1.91107 0.00041 0.00000 0.03583 0.03585 -1.87522 D57 1.15036 0.00068 0.00000 0.04305 0.04307 1.19343 D58 -0.99749 0.00083 0.00000 0.02310 0.02309 -0.97440 D59 1.25999 0.00059 0.00000 0.02187 0.02177 1.28176 D60 -3.02114 0.00021 0.00000 0.02166 0.02168 -2.99946 D61 3.07502 0.00087 0.00000 0.02443 0.02442 3.09944 D62 0.01360 0.00051 0.00000 0.01695 0.01696 0.03056 Item Value Threshold Converged? Maximum Force 0.020008 0.002500 NO RMS Force 0.002361 0.001667 NO Maximum Displacement 0.215449 0.010000 NO RMS Displacement 0.035090 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531502 0.000000 3 C 2.497485 1.546096 0.000000 4 C 2.893147 2.522202 1.538318 0.000000 5 C 2.413268 2.927753 2.535589 1.557199 0.000000 6 C 3.129854 3.811874 3.210497 2.576364 1.535276 7 O 1.387574 2.388539 3.724532 4.137072 3.581509 8 O 2.405512 1.415878 2.442575 2.964298 3.514638 9 O 2.941203 2.457931 1.426190 2.394747 2.939425 10 O 4.227246 3.792328 2.462393 1.405750 2.490572 11 O 1.435687 2.456852 2.873287 2.444479 1.413560 12 O 3.077724 4.151237 3.958378 3.662145 2.428581 13 O 4.232588 4.663722 3.713356 2.996717 2.422944 14 H 1.098684 2.141581 2.723281 3.267198 2.672471 15 H 2.134157 1.104230 2.181635 3.479046 3.893645 16 H 3.458190 2.180295 1.101535 2.147167 3.476951 17 H 3.183147 2.676280 2.119144 1.093781 2.124451 18 H 3.309706 3.851411 3.459193 2.155261 1.096716 19 H 1.910119 3.224704 4.401059 4.620253 3.749455 20 H 3.242730 1.945434 2.656099 3.369349 4.229066 21 H 3.326207 2.666054 1.965712 3.245940 3.831274 22 H 4.393313 4.174986 2.817866 1.941401 2.541169 23 H 3.974149 4.962019 4.619415 4.362122 3.249976 6 7 8 9 10 6 C 0.000000 7 O 4.340369 0.000000 8 O 4.751354 2.742839 0.000000 9 O 2.874952 4.238233 3.694595 0.000000 10 O 2.983473 5.518277 4.225216 2.889834 0.000000 11 O 2.487411 2.276837 2.913700 3.438577 3.703401 12 O 1.352340 4.031630 5.201397 3.451483 4.283043 13 O 1.217741 5.506341 5.603969 3.178826 2.811139 14 H 2.803912 2.065051 3.336175 2.588594 4.417438 15 H 4.531361 2.669645 2.086454 2.675461 4.624445 16 H 4.189942 4.545734 2.664902 2.083663 2.674419 17 H 3.465230 4.185920 2.548407 3.313215 2.020112 18 H 2.096675 4.284488 4.155915 3.956018 2.745319 19 H 4.329231 0.971130 3.629096 4.757461 5.956879 20 H 5.417549 3.598284 0.969865 3.930114 4.442596 21 H 3.747663 4.461022 3.934753 0.969827 3.743127 22 H 2.487045 5.746405 4.851235 2.760924 0.977070 23 H 1.875534 4.920502 6.089961 3.865837 4.755855 11 12 13 14 15 11 O 0.000000 12 O 2.695903 0.000000 13 O 3.619978 2.255445 0.000000 14 H 2.062774 2.464749 3.854000 0.000000 15 H 3.374969 4.685685 5.341611 2.399230 0.000000 16 H 3.857306 5.026053 4.511830 3.747693 2.575054 17 H 2.634959 4.476795 3.958935 3.851121 3.714468 18 H 2.013202 3.004217 2.733004 3.669677 4.881000 19 H 2.403279 3.783556 5.538663 2.303491 3.538114 20 H 3.814206 5.959569 6.148064 4.054813 2.296997 21 H 4.122785 4.122027 4.051537 2.894319 2.472820 22 H 3.875330 3.795166 2.002552 4.353046 4.925516 23 H 3.669677 0.980397 2.279458 3.224558 5.401673 16 17 18 19 20 16 H 0.000000 17 H 2.427435 0.000000 18 H 4.268356 2.380300 0.000000 19 H 5.318139 4.732651 4.337397 0.000000 20 H 2.469844 2.915802 4.871667 4.524651 0.000000 21 H 2.320600 4.050171 4.876990 5.047974 4.029820 22 H 3.205996 2.808494 2.846937 6.081563 5.142047 23 H 5.637435 5.263423 3.747756 4.641042 6.800545 21 22 23 21 H 0.000000 22 H 3.649876 0.000000 23 H 4.472646 4.099920 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314503 0.931143 0.202107 2 6 0 1.706957 -0.516389 0.512155 3 6 0 0.417082 -1.362417 0.616414 4 6 0 -0.398925 -1.226495 -0.680537 5 6 0 -0.689435 0.275382 -0.971807 6 6 0 -1.801300 0.850493 -0.082946 7 8 0 2.456263 1.690989 -0.008557 8 8 0 2.552259 -1.003144 -0.514122 9 8 0 -0.407828 -0.927404 1.695443 10 8 0 -1.535488 -2.053016 -0.715475 11 8 0 0.510796 1.022006 -0.984061 12 8 0 -1.533787 2.076322 0.421637 13 8 0 -2.867419 0.287943 0.089741 14 1 0 0.723304 1.309025 1.047563 15 1 0 2.226403 -0.508746 1.486547 16 1 0 0.678483 -2.425578 0.737815 17 1 0 0.262418 -1.552255 -1.488536 18 1 0 -1.094064 0.338546 -1.989191 19 1 0 2.159854 2.592303 -0.215604 20 1 0 2.878126 -1.874899 -0.241190 21 1 0 0.060229 -1.086929 2.529731 22 1 0 -2.255975 -1.589196 -0.245970 23 1 0 -2.330450 2.337843 0.929684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1408819 0.7551495 0.5788234 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 947.7124175846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.174627814 A.U. after 12 cycles Convg = 0.6508D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005372830 RMS 0.000852593 Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.66D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00334 0.00591 0.00810 0.00924 0.01293 Eigenvalues --- 0.01334 0.01357 0.01638 0.02869 0.03386 Eigenvalues --- 0.03839 0.04430 0.04734 0.04983 0.05292 Eigenvalues --- 0.05590 0.05884 0.06140 0.06268 0.06501 Eigenvalues --- 0.06768 0.06925 0.07359 0.07956 0.09176 Eigenvalues --- 0.10332 0.10998 0.15011 0.15526 0.15994 Eigenvalues --- 0.16013 0.16132 0.16406 0.17676 0.18627 Eigenvalues --- 0.19837 0.21573 0.22658 0.24320 0.26307 Eigenvalues --- 0.27224 0.27448 0.29462 0.33127 0.33940 Eigenvalues --- 0.34275 0.34345 0.34403 0.34445 0.34673 Eigenvalues --- 0.37695 0.38398 0.40960 0.41630 0.41801 Eigenvalues --- 0.44907 0.49545 0.51337 0.51378 0.51541 Eigenvalues --- 0.51851 0.72792 1.015281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.12247 -0.16686 0.08978 -0.04539 Cosine: 0.979 > 0.710 Length: 1.004 GDIIS step was calculated using 4 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02868573 RMS(Int)= 0.00110753 Iteration 2 RMS(Cart)= 0.00112083 RMS(Int)= 0.00002222 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00002218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002218 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89412 -0.00019 0.00013 -0.00220 -0.00209 2.89203 R2 2.62213 -0.00003 -0.00065 -0.00019 -0.00084 2.62130 R3 2.71305 -0.00008 -0.00076 -0.00242 -0.00318 2.70987 R4 2.07621 0.00043 0.00096 0.00156 0.00252 2.07873 R5 2.92170 -0.00015 0.00010 -0.00008 0.00003 2.92173 R6 2.67562 0.00051 0.00083 0.00165 0.00248 2.67810 R7 2.08669 0.00002 0.00009 0.00007 0.00016 2.08685 R8 2.90700 -0.00198 -0.00089 -0.00545 -0.00633 2.90067 R9 2.69511 0.00005 0.00011 0.00109 0.00120 2.69630 R10 2.08160 0.00021 0.00021 0.00072 0.00092 2.08252 R11 2.94268 -0.00184 0.00096 -0.00334 -0.00237 2.94031 R12 2.65648 -0.00147 0.00072 -0.00366 -0.00294 2.65354 R13 2.06695 0.00016 -0.00019 0.00069 0.00050 2.06744 R14 2.90125 -0.00232 -0.00148 -0.00361 -0.00509 2.89616 R15 2.67124 -0.00020 0.00010 0.00182 0.00190 2.67314 R16 2.07249 -0.00026 -0.00057 -0.00036 -0.00093 2.07156 R17 2.55555 -0.00537 -0.00644 -0.00717 -0.01361 2.54194 R18 2.30120 -0.00217 0.00124 -0.00204 -0.00080 2.30040 R19 1.83517 -0.00014 -0.00026 -0.00014 -0.00040 1.83477 R20 1.83278 -0.00009 -0.00008 -0.00005 -0.00013 1.83265 R21 1.83271 -0.00005 -0.00001 0.00012 0.00011 1.83282 R22 1.84639 -0.00130 0.00050 -0.00299 -0.00249 1.84390 R23 1.85268 -0.00329 0.00028 -0.00430 -0.00402 1.84867 A1 1.91502 -0.00014 -0.00084 -0.00102 -0.00188 1.91313 A2 1.95038 0.00039 0.00247 -0.00037 0.00216 1.95254 A3 1.88303 -0.00019 -0.00126 -0.00104 -0.00232 1.88071 A4 1.87606 0.00005 0.00086 0.00353 0.00437 1.88043 A5 1.95116 -0.00000 -0.00048 -0.00141 -0.00190 1.94926 A6 1.88891 -0.00010 -0.00069 0.00029 -0.00041 1.88850 A7 1.89343 -0.00021 0.00185 0.00121 0.00311 1.89654 A8 1.90835 -0.00019 -0.00072 -0.00294 -0.00369 1.90466 A9 1.86779 0.00029 -0.00045 0.00220 0.00172 1.86951 A10 1.93782 0.00044 0.00018 0.00283 0.00299 1.94081 A11 1.91425 -0.00018 0.00076 -0.00217 -0.00142 1.91283 A12 1.94029 -0.00016 -0.00155 -0.00112 -0.00266 1.93763 A13 1.91489 -0.00030 -0.00050 -0.00214 -0.00262 1.91227 A14 1.94621 -0.00027 -0.00087 -0.00182 -0.00267 1.94355 A15 1.91515 0.00038 0.00076 0.00080 0.00154 1.91669 A16 1.87980 0.00006 0.00051 0.00175 0.00225 1.88204 A17 1.87977 0.00010 0.00041 -0.00067 -0.00028 1.87948 A18 1.92652 0.00004 -0.00027 0.00209 0.00182 1.92834 A19 1.91971 0.00066 -0.00059 0.00370 0.00315 1.92286 A20 1.98000 0.00005 0.00380 -0.00455 -0.00080 1.97920 A21 1.85018 0.00019 -0.00099 0.00397 0.00293 1.85312 A22 1.99499 -0.00148 0.00252 -0.01338 -0.01093 1.98406 A23 1.83576 0.00023 -0.00218 0.00998 0.00779 1.84355 A24 1.87066 0.00049 -0.00342 0.00283 -0.00054 1.87011 A25 1.96937 -0.00164 0.00075 -0.00233 -0.00154 1.96783 A26 1.93119 0.00045 0.00055 0.00347 0.00408 1.93527 A27 1.87328 0.00013 -0.00000 -0.00043 -0.00045 1.87284 A28 2.00653 0.00091 -0.00396 -0.00011 -0.00410 2.00244 A29 1.82173 0.00061 0.00290 0.00481 0.00772 1.82945 A30 1.84918 -0.00042 0.00005 -0.00570 -0.00564 1.84354 A31 1.99579 -0.00026 0.00036 -0.00685 -0.00649 1.98930 A32 2.14491 0.00102 0.00059 0.01175 0.01233 2.15724 A33 2.14007 -0.00073 -0.00099 -0.00466 -0.00564 2.13443 A34 1.86446 0.00004 0.00126 -0.00049 0.00077 1.86523 A35 1.88139 -0.00005 -0.00022 0.00015 -0.00007 1.88132 A36 1.89814 -0.00041 -0.00051 -0.00356 -0.00407 1.89407 A37 1.88089 -0.00268 0.00232 -0.01741 -0.01509 1.86580 A38 2.02054 -0.00097 -0.00103 -0.00815 -0.00919 2.01134 A39 1.84877 -0.00121 -0.00144 -0.00471 -0.00615 1.84262 D1 -3.05438 -0.00036 0.00266 -0.01272 -0.01005 -3.06443 D2 -0.93869 -0.00007 0.00357 -0.01030 -0.00673 -0.94541 D3 1.16460 -0.00020 0.00103 -0.01200 -0.01097 1.15363 D4 -0.97522 -0.00014 0.00474 -0.00921 -0.00446 -0.97967 D5 1.14047 0.00015 0.00566 -0.00679 -0.00113 1.13934 D6 -3.03942 0.00002 0.00312 -0.00849 -0.00537 -3.04480 D7 1.09923 -0.00016 0.00456 -0.00973 -0.00516 1.09407 D8 -3.06826 0.00013 0.00547 -0.00731 -0.00184 -3.07010 D9 -0.96497 0.00000 0.00293 -0.00901 -0.00608 -0.97105 D10 3.12497 0.00012 0.00733 -0.00995 -0.00260 3.12237 D11 1.00067 -0.00031 0.00429 -0.01107 -0.00681 0.99386 D12 -1.06984 -0.00021 0.00487 -0.01283 -0.00796 -1.07780 D13 1.01056 -0.00039 -0.00446 0.00715 0.00269 1.01324 D14 3.11264 -0.00029 -0.00347 0.00797 0.00451 3.11715 D15 -1.06040 -0.00033 -0.00394 0.00847 0.00452 -1.05588 D16 0.98031 -0.00023 -0.00311 -0.00218 -0.00526 0.97505 D17 -1.10080 0.00006 -0.00287 -0.00181 -0.00468 -1.10548 D18 3.04230 -0.00007 -0.00247 -0.00380 -0.00625 3.03605 D19 -1.11714 -0.00013 -0.00350 -0.00105 -0.00453 -1.12167 D20 3.08494 0.00017 -0.00325 -0.00069 -0.00395 3.08098 D21 0.94485 0.00003 -0.00285 -0.00267 -0.00553 0.93933 D22 3.01481 -0.00010 -0.00218 -0.00005 -0.00221 3.01260 D23 0.93370 0.00020 -0.00194 0.00031 -0.00163 0.93207 D24 -1.20638 0.00006 -0.00154 -0.00167 -0.00321 -1.20959 D25 3.01662 0.00009 -0.00086 0.00770 0.00683 3.02345 D26 -1.17800 -0.00002 0.00108 0.00908 0.01018 -1.16783 D27 0.95820 -0.00005 0.00110 0.00750 0.00860 0.96680 D28 -0.97004 -0.00020 -0.00072 0.00784 0.00709 -0.96295 D29 3.05412 0.00121 -0.00673 0.02674 0.01998 3.07410 D30 1.00603 0.00048 -0.00403 0.02325 0.01920 1.02524 D31 1.15141 -0.00067 -0.00174 0.00543 0.00367 1.15508 D32 -1.10761 0.00074 -0.00776 0.02433 0.01656 -1.09105 D33 3.12749 0.00000 -0.00506 0.02084 0.01579 -3.13991 D34 -3.05387 -0.00054 -0.00158 0.00849 0.00689 -3.04698 D35 0.97029 0.00087 -0.00760 0.02738 0.01978 0.99007 D36 -1.07780 0.00014 -0.00490 0.02389 0.01901 -1.05879 D37 -1.13421 -0.00033 0.00326 0.00083 0.00411 -1.13010 D38 3.04714 0.00017 0.00406 0.00344 0.00749 3.05463 D39 0.99935 -0.00000 0.00344 0.00207 0.00551 1.00485 D40 -1.33356 0.00031 0.00794 -0.00279 0.00513 -1.32843 D41 0.94234 0.00057 0.00366 -0.00190 0.00173 0.94407 D42 2.95236 0.00038 0.00401 -0.00711 -0.00311 2.94925 D43 0.91732 -0.00027 0.01469 -0.01697 -0.00227 0.91506 D44 -3.08996 -0.00001 0.01040 -0.01608 -0.00567 -3.09563 D45 -1.07994 -0.00021 0.01076 -0.02128 -0.01051 -1.09045 D46 2.96428 -0.00032 0.01046 -0.01424 -0.00381 2.96047 D47 -1.04300 -0.00006 0.00618 -0.01335 -0.00722 -1.05022 D48 0.96702 -0.00026 0.00653 -0.01856 -0.01205 0.95497 D49 1.46364 -0.00082 -0.05607 -0.04906 -0.10508 1.35856 D50 -0.75660 -0.00049 -0.06083 -0.03833 -0.09919 -0.85579 D51 -2.78343 -0.00026 -0.05732 -0.04494 -0.10228 -2.88570 D52 2.37976 0.00011 0.01264 0.05846 0.07113 2.45089 D53 -0.83478 0.00067 0.01204 0.06182 0.07389 -0.76088 D54 0.14259 0.00015 0.01468 0.05577 0.07043 0.21302 D55 -3.07194 0.00071 0.01408 0.05913 0.07319 -2.99875 D56 -1.87522 -0.00019 0.01478 0.05967 0.07444 -1.80078 D57 1.19343 0.00037 0.01417 0.06303 0.07721 1.27064 D58 -0.97440 0.00043 0.00007 -0.00165 -0.00161 -0.97601 D59 1.28176 -0.00067 -0.00168 -0.00186 -0.00362 1.27814 D60 -2.99946 0.00029 -0.00023 0.00029 0.00003 -2.99943 D61 3.09944 0.00053 0.00296 0.00477 0.00772 3.10716 D62 0.03056 -0.00011 0.00348 0.00065 0.00415 0.03471 Item Value Threshold Converged? Maximum Force 0.005373 0.002500 NO RMS Force 0.000853 0.001667 YES Maximum Displacement 0.152698 0.010000 NO RMS Displacement 0.028524 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530396 0.000000 3 C 2.499396 1.546112 0.000000 4 C 2.888361 2.517155 1.534967 0.000000 5 C 2.405701 2.920532 2.534609 1.555944 0.000000 6 C 3.113280 3.796798 3.204236 2.571762 1.532580 7 O 1.387131 2.385681 3.724739 4.136526 3.579600 8 O 2.402501 1.417190 2.446150 2.965920 3.510293 9 O 2.944401 2.456229 1.426823 2.394448 2.944171 10 O 4.215927 3.787303 2.457622 1.404194 2.479435 11 O 1.434002 2.456343 2.880006 2.447663 1.414566 12 O 3.095257 4.180571 3.998948 3.670894 2.415322 13 O 4.191994 4.612264 3.661407 2.977257 2.428080 14 H 1.100016 2.139852 2.721671 3.257053 2.660952 15 H 2.134563 1.104314 2.180667 3.473626 3.887037 16 H 3.460120 2.181802 1.102023 2.144389 3.475479 17 H 3.192264 2.682474 2.118660 1.094044 2.129561 18 H 3.301019 3.842927 3.456331 2.153471 1.096224 19 H 1.910099 3.222374 4.402926 4.620124 3.748497 20 H 3.240579 1.946495 2.655458 3.365951 4.221627 21 H 3.324900 2.658978 1.963599 3.243516 3.832850 22 H 4.352539 4.120352 2.753272 1.928875 2.550790 23 H 3.972363 4.970128 4.638937 4.360203 3.234534 6 7 8 9 10 6 C 0.000000 7 O 4.325867 0.000000 8 O 4.740761 2.739621 0.000000 9 O 2.874543 4.236040 3.696477 0.000000 10 O 2.965216 5.512340 4.233405 2.879013 0.000000 11 O 2.482692 2.278753 2.910230 3.449963 3.698922 12 O 1.345139 4.038650 5.215798 3.518656 4.272920 13 O 1.217318 5.473046 5.572263 3.107659 2.779890 14 H 2.779672 2.064404 3.334467 2.587473 4.395569 15 H 4.515835 2.662874 2.085801 2.671041 4.618288 16 H 4.186296 4.545414 2.668162 2.085874 2.677864 17 H 3.465093 4.202770 2.560696 3.314616 2.018582 18 H 2.099986 4.283352 4.149168 3.959940 2.736420 19 H 4.317179 0.970916 3.623862 4.759384 5.949230 20 H 5.405318 3.596237 0.969797 3.928843 4.449045 21 H 3.746486 4.450665 3.929648 0.969887 3.735767 22 H 2.484184 5.712913 4.822619 2.673257 0.975750 23 H 1.863607 4.911562 6.090025 3.906471 4.736370 11 12 13 14 15 11 O 0.000000 12 O 2.684942 0.000000 13 O 3.617563 2.245198 0.000000 14 H 2.062023 2.499319 3.792317 0.000000 15 H 3.375053 4.728762 5.277677 2.400652 0.000000 16 H 3.861893 5.068697 4.462622 3.748163 2.576729 17 H 2.648989 4.482272 3.952497 3.854572 3.718930 18 H 2.009513 2.965686 2.774723 3.658146 4.873234 19 H 2.403934 3.781103 5.515633 2.305686 3.533773 20 H 3.809745 5.979687 6.108346 4.054041 2.298801 21 H 4.129054 4.197432 3.977892 2.892428 2.461989 22 H 3.874436 3.792464 1.987364 4.292446 4.855795 23 H 3.654905 0.978272 2.260077 3.229552 5.419829 16 17 18 19 20 16 H 0.000000 17 H 2.419527 0.000000 18 H 4.263985 2.381135 0.000000 19 H 5.319169 4.748745 4.336666 0.000000 20 H 2.468713 2.917387 4.861103 4.520855 0.000000 21 H 2.321698 4.048371 4.878124 5.042980 4.022972 22 H 3.143007 2.809790 2.893993 6.056872 5.103002 23 H 5.661582 5.260711 3.718900 4.627164 6.805180 21 22 23 21 H 0.000000 22 H 3.560505 0.000000 23 H 4.522617 4.086275 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306531 0.926765 0.216578 2 6 0 1.699301 -0.523140 0.509186 3 6 0 0.412886 -1.376468 0.595390 4 6 0 -0.396138 -1.218999 -0.699526 5 6 0 -0.683798 0.285496 -0.972858 6 6 0 -1.791929 0.849314 -0.076780 7 8 0 2.449660 1.691510 0.036152 8 8 0 2.555378 -0.989058 -0.519639 9 8 0 -0.414608 -0.960817 1.680890 10 8 0 -1.542157 -2.029247 -0.743116 11 8 0 0.515287 1.035955 -0.974375 12 8 0 -1.555002 2.097201 0.365988 13 8 0 -2.832053 0.262258 0.158527 14 1 0 0.704808 1.288739 1.063300 15 1 0 2.214180 -0.529546 1.486103 16 1 0 0.677123 -2.441444 0.697664 17 1 0 0.260914 -1.545601 -1.511034 18 1 0 -1.081128 0.361672 -1.991697 19 1 0 2.155600 2.595032 -0.163481 20 1 0 2.877819 -1.866672 -0.262086 21 1 0 0.057724 -1.130353 2.510855 22 1 0 -2.217443 -1.595623 -0.188095 23 1 0 -2.342761 2.343572 0.891109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1402516 0.7598837 0.5803009 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 948.9639878310 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.174911777 A.U. after 12 cycles Convg = 0.6645D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001297784 RMS 0.000245553 Step number 16 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.10D-01 RLast= 2.62D-01 DXMaxT set to 7.86D-01 Eigenvalues --- 0.00343 0.00589 0.00773 0.00926 0.01275 Eigenvalues --- 0.01333 0.01357 0.01656 0.02876 0.03415 Eigenvalues --- 0.03834 0.04430 0.04753 0.05006 0.05263 Eigenvalues --- 0.05594 0.05881 0.06194 0.06276 0.06512 Eigenvalues --- 0.06758 0.06934 0.07329 0.07976 0.09119 Eigenvalues --- 0.10295 0.10971 0.14891 0.15714 0.16006 Eigenvalues --- 0.16014 0.16180 0.16545 0.17775 0.18729 Eigenvalues --- 0.20007 0.21632 0.22448 0.24932 0.26524 Eigenvalues --- 0.27236 0.27472 0.29511 0.33407 0.33881 Eigenvalues --- 0.34265 0.34376 0.34430 0.34490 0.34683 Eigenvalues --- 0.37671 0.38471 0.40992 0.41653 0.41801 Eigenvalues --- 0.44939 0.50428 0.51342 0.51443 0.51555 Eigenvalues --- 0.51803 0.71987 1.004661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.434 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.96320 0.01736 0.02661 0.00420 -0.08818 DIIS coeff's: 0.08368 -0.00687 Cosine: 0.769 > 0.500 Length: 1.410 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00739499 RMS(Int)= 0.00004260 Iteration 2 RMS(Cart)= 0.00004234 RMS(Int)= 0.00001789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89203 0.00031 -0.00017 0.00069 0.00049 2.89252 R2 2.62130 0.00028 0.00035 0.00042 0.00077 2.62207 R3 2.70987 0.00013 0.00029 -0.00001 0.00027 2.71014 R4 2.07873 0.00012 -0.00038 0.00040 0.00002 2.07875 R5 2.92173 -0.00017 -0.00009 0.00009 -0.00003 2.92170 R6 2.67810 -0.00018 -0.00027 -0.00016 -0.00043 2.67767 R7 2.08685 -0.00002 -0.00006 -0.00000 -0.00006 2.08679 R8 2.90067 0.00023 0.00070 0.00021 0.00093 2.90160 R9 2.69630 -0.00030 -0.00005 -0.00066 -0.00071 2.69560 R10 2.08252 -0.00009 -0.00010 -0.00007 -0.00017 2.08235 R11 2.94031 -0.00026 0.00053 -0.00151 -0.00095 2.93936 R12 2.65354 0.00051 0.00021 0.00172 0.00192 2.65546 R13 2.06744 -0.00021 0.00005 -0.00030 -0.00025 2.06719 R14 2.89616 0.00006 0.00021 0.00012 0.00033 2.89648 R15 2.67314 0.00016 -0.00007 -0.00008 -0.00012 2.67303 R16 2.07156 0.00013 0.00012 0.00043 0.00055 2.07211 R17 2.54194 0.00130 0.00214 0.00099 0.00313 2.54507 R18 2.30040 -0.00071 -0.00028 -0.00089 -0.00117 2.29922 R19 1.83477 0.00008 0.00010 0.00008 0.00019 1.83495 R20 1.83265 0.00003 0.00003 -0.00001 0.00002 1.83267 R21 1.83282 -0.00002 0.00001 -0.00009 -0.00008 1.83274 R22 1.84390 0.00009 -0.00010 0.00002 -0.00008 1.84382 R23 1.84867 -0.00113 -0.00028 -0.00131 -0.00159 1.84708 A1 1.91313 0.00009 0.00023 0.00018 0.00039 1.91352 A2 1.95254 -0.00004 -0.00105 0.00028 -0.00079 1.95175 A3 1.88071 0.00014 0.00076 0.00091 0.00170 1.88240 A4 1.88043 -0.00013 -0.00045 -0.00114 -0.00158 1.87885 A5 1.94926 -0.00006 0.00011 -0.00016 -0.00006 1.94920 A6 1.88850 0.00001 0.00039 -0.00006 0.00033 1.88883 A7 1.89654 -0.00010 -0.00054 0.00051 -0.00004 1.89650 A8 1.90466 0.00020 0.00020 0.00009 0.00030 1.90496 A9 1.86951 0.00004 0.00026 0.00072 0.00099 1.87050 A10 1.94081 -0.00027 -0.00013 -0.00206 -0.00220 1.93861 A11 1.91283 0.00015 -0.00018 0.00062 0.00046 1.91329 A12 1.93763 0.00000 0.00038 0.00022 0.00060 1.93823 A13 1.91227 0.00012 0.00066 0.00175 0.00242 1.91469 A14 1.94355 -0.00003 0.00022 -0.00058 -0.00036 1.94319 A15 1.91669 -0.00001 -0.00049 -0.00013 -0.00063 1.91606 A16 1.88204 -0.00015 0.00007 -0.00115 -0.00108 1.88096 A17 1.87948 0.00015 -0.00008 0.00129 0.00121 1.88069 A18 1.92834 -0.00008 -0.00037 -0.00110 -0.00147 1.92687 A19 1.92286 0.00016 0.00104 0.00150 0.00260 1.92546 A20 1.97920 0.00034 -0.00170 0.00097 -0.00077 1.97844 A21 1.85312 -0.00002 -0.00003 0.00096 0.00091 1.85402 A22 1.98406 -0.00052 -0.00005 -0.00382 -0.00391 1.98015 A23 1.84355 0.00002 0.00010 -0.00081 -0.00071 1.84284 A24 1.87011 0.00002 0.00079 0.00140 0.00221 1.87232 A25 1.96783 0.00062 0.00044 0.00154 0.00194 1.96977 A26 1.93527 -0.00019 0.00032 -0.00073 -0.00034 1.93493 A27 1.87284 -0.00013 -0.00021 -0.00031 -0.00053 1.87231 A28 2.00244 -0.00046 0.00138 -0.00281 -0.00144 2.00100 A29 1.82945 -0.00006 -0.00177 0.00145 -0.00029 1.82915 A30 1.84354 0.00021 -0.00048 0.00112 0.00062 1.84417 A31 1.98930 -0.00049 0.00043 -0.00218 -0.00174 1.98756 A32 2.15724 0.00049 -0.00081 0.00266 0.00186 2.15910 A33 2.13443 0.00002 0.00043 -0.00017 0.00027 2.13469 A34 1.86523 -0.00004 -0.00048 0.00001 -0.00047 1.86476 A35 1.88132 -0.00010 -0.00001 -0.00040 -0.00041 1.88091 A36 1.89407 0.00007 0.00013 0.00014 0.00027 1.89433 A37 1.86580 0.00003 0.00024 0.00199 0.00223 1.86803 A38 2.01134 0.00010 0.00090 -0.00139 -0.00044 2.01091 A39 1.84262 0.00025 0.00090 0.00049 0.00138 1.84400 D1 -3.06443 0.00021 -0.00158 0.00282 0.00126 -3.06317 D2 -0.94541 -0.00006 -0.00195 0.00068 -0.00126 -0.94668 D3 1.15363 0.00007 -0.00122 0.00141 0.00020 1.15383 D4 -0.97967 0.00008 -0.00266 0.00168 -0.00096 -0.98063 D5 1.13934 -0.00020 -0.00303 -0.00046 -0.00348 1.13586 D6 -3.04480 -0.00006 -0.00231 0.00027 -0.00202 -3.04682 D7 1.09407 0.00015 -0.00231 0.00235 0.00005 1.09413 D8 -3.07010 -0.00013 -0.00268 0.00021 -0.00247 -3.07257 D9 -0.97105 0.00001 -0.00195 0.00094 -0.00101 -0.97206 D10 3.12237 -0.00023 -0.00277 -0.01095 -0.01373 3.10864 D11 0.99386 -0.00015 -0.00134 -0.01068 -0.01202 0.98184 D12 -1.07780 -0.00003 -0.00160 -0.00979 -0.01139 -1.08919 D13 1.01324 0.00014 0.00184 0.00348 0.00536 1.01860 D14 3.11715 0.00013 0.00118 0.00312 0.00433 3.12148 D15 -1.05588 -0.00001 0.00127 0.00223 0.00354 -1.05234 D16 0.97505 -0.00018 0.00065 -0.00598 -0.00532 0.96973 D17 -1.10548 -0.00006 0.00001 -0.00532 -0.00532 -1.11080 D18 3.03605 0.00007 0.00066 -0.00343 -0.00277 3.03327 D19 -1.12167 -0.00019 0.00082 -0.00515 -0.00432 -1.12599 D20 3.08098 -0.00007 0.00019 -0.00450 -0.00431 3.07667 D21 0.93933 0.00006 0.00084 -0.00261 -0.00177 0.93756 D22 3.01260 -0.00011 0.00055 -0.00447 -0.00391 3.00869 D23 0.93207 0.00001 -0.00008 -0.00382 -0.00390 0.92817 D24 -1.20959 0.00014 0.00057 -0.00193 -0.00136 -1.21095 D25 3.02345 0.00010 -0.00023 0.00032 0.00010 3.02355 D26 -1.16783 -0.00007 -0.00085 -0.00026 -0.00112 -1.16895 D27 0.96680 -0.00007 -0.00091 -0.00075 -0.00165 0.96514 D28 -0.96295 0.00001 0.00290 0.00444 0.00733 -0.95562 D29 3.07410 0.00030 0.00351 0.00759 0.01108 3.08518 D30 1.02524 0.00010 0.00350 0.00472 0.00823 1.03347 D31 1.15508 -0.00004 0.00359 0.00408 0.00767 1.16275 D32 -1.09105 0.00025 0.00420 0.00722 0.01142 -1.07963 D33 -3.13991 0.00005 0.00420 0.00436 0.00856 -3.13135 D34 -3.04698 -0.00014 0.00315 0.00285 0.00600 -3.04098 D35 0.99007 0.00016 0.00376 0.00600 0.00975 0.99982 D36 -1.05879 -0.00004 0.00376 0.00313 0.00689 -1.05190 D37 -1.13010 -0.00005 -0.00117 -0.00614 -0.00730 -1.13740 D38 3.05463 -0.00010 -0.00215 -0.00722 -0.00937 3.04526 D39 1.00485 -0.00014 -0.00189 -0.00749 -0.00937 0.99548 D40 -1.32843 0.00017 -0.00737 0.00325 -0.00410 -1.33252 D41 0.94407 -0.00009 -0.00481 0.00007 -0.00473 0.93934 D42 2.94925 -0.00001 -0.00534 0.00085 -0.00446 2.94479 D43 0.91506 0.00034 -0.00886 0.00273 -0.00613 0.90893 D44 -3.09563 0.00008 -0.00630 -0.00046 -0.00676 -3.10239 D45 -1.09045 0.00016 -0.00683 0.00032 -0.00650 -1.09694 D46 2.96047 0.00010 -0.00786 0.00186 -0.00600 2.95447 D47 -1.05022 -0.00017 -0.00529 -0.00133 -0.00663 -1.05685 D48 0.95497 -0.00008 -0.00582 -0.00055 -0.00637 0.94860 D49 1.35856 0.00006 0.02397 -0.00458 0.01938 1.37794 D50 -0.85579 -0.00001 0.02404 -0.00420 0.01982 -0.83597 D51 -2.88570 0.00024 0.02340 -0.00195 0.02148 -2.86423 D52 2.45089 -0.00025 -0.00967 -0.00138 -0.01101 2.43987 D53 -0.76088 0.00007 -0.00819 0.00349 -0.00466 -0.76555 D54 0.21302 -0.00014 -0.01173 0.00076 -0.01102 0.20200 D55 -2.99875 0.00018 -0.01025 0.00563 -0.00466 -3.00341 D56 -1.80078 -0.00012 -0.01075 -0.00010 -0.01085 -1.81163 D57 1.27064 0.00020 -0.00928 0.00477 -0.00450 1.26614 D58 -0.97601 -0.00009 0.00197 -0.00393 -0.00195 -0.97796 D59 1.27814 0.00022 0.00405 -0.00485 -0.00079 1.27735 D60 -2.99943 0.00004 0.00234 -0.00383 -0.00150 -3.00092 D61 3.10716 0.00015 -0.00016 0.00258 0.00240 3.10956 D62 0.03471 -0.00018 -0.00160 -0.00235 -0.00393 0.03078 Item Value Threshold Converged? Maximum Force 0.001298 0.002500 YES RMS Force 0.000246 0.001667 YES Maximum Displacement 0.034655 0.010000 NO RMS Displacement 0.007379 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530655 0.000000 3 C 2.499559 1.546098 0.000000 4 C 2.888304 2.519694 1.535460 0.000000 5 C 2.405437 2.922269 2.536893 1.555443 0.000000 6 C 3.111168 3.799524 3.211306 2.573142 1.532752 7 O 1.387540 2.386549 3.725409 4.137733 3.578913 8 O 2.402788 1.416960 2.444115 2.968986 3.510794 9 O 2.947033 2.455615 1.426449 2.393614 2.950495 10 O 4.213775 3.790072 2.458258 1.405211 2.476678 11 O 1.434145 2.456020 2.879931 2.446907 1.414504 12 O 3.083441 4.173020 3.998111 3.668947 2.415461 13 O 4.191457 4.618895 3.673753 2.982506 2.428896 14 H 1.100027 2.141356 2.723336 3.255160 2.659364 15 H 2.135511 1.104282 2.180968 3.475586 3.888852 16 H 3.459821 2.181261 1.101932 2.145659 3.477228 17 H 3.197744 2.690342 2.119683 1.093911 2.128481 18 H 3.301575 3.844536 3.457672 2.152841 1.096515 19 H 1.910209 3.222861 4.402756 4.616023 3.741942 20 H 3.240689 1.946026 2.653257 3.369761 4.222706 21 H 3.334001 2.661760 1.963416 3.242716 3.841201 22 H 4.348280 4.126663 2.764405 1.931250 2.541224 23 H 3.960544 4.963704 4.640730 4.360010 3.234865 6 7 8 9 10 6 C 0.000000 7 O 4.321817 0.000000 8 O 4.742056 2.741344 0.000000 9 O 2.888013 4.238680 3.694364 0.000000 10 O 2.960348 5.512376 4.240453 2.871728 0.000000 11 O 2.481645 2.277885 2.907982 3.455128 3.697371 12 O 1.346795 4.023618 5.207935 3.525092 4.267309 13 O 1.216697 5.470361 5.578001 3.124872 2.778067 14 H 2.775760 2.064728 3.335538 2.592252 4.388685 15 H 4.518867 2.664652 2.085996 2.669215 4.619552 16 H 4.194492 4.545501 2.664328 2.084440 2.683333 17 H 3.465045 4.210577 2.570146 3.314264 2.020957 18 H 2.100116 4.283398 4.149310 3.965829 2.735261 19 H 4.309161 0.971014 3.621390 4.765200 5.943176 20 H 5.408061 3.597758 0.969807 3.924945 4.458280 21 H 3.762333 4.460295 3.928929 0.969844 3.726930 22 H 2.471838 5.709076 4.830801 2.679729 0.975708 23 H 1.865372 4.895077 6.083206 3.915575 4.732136 11 12 13 14 15 11 O 0.000000 12 O 2.680445 0.000000 13 O 3.617053 2.246299 0.000000 14 H 2.062392 2.484356 3.789088 0.000000 15 H 3.375482 4.720199 5.284649 2.403664 0.000000 16 H 3.860381 5.069000 4.478262 3.750247 2.577044 17 H 2.650502 4.480619 3.954746 3.857691 3.726356 18 H 2.010137 2.970497 2.774039 3.657381 4.874988 19 H 2.397085 3.765279 5.508058 2.309831 3.538794 20 H 3.807748 5.972741 6.116593 4.055160 2.298202 21 H 4.138491 4.207925 3.996006 2.906515 2.464364 22 H 3.866871 3.780596 1.978519 4.284202 4.862907 23 H 3.650042 0.977430 2.262713 3.214402 5.412061 16 17 18 19 20 16 H 0.000000 17 H 2.418978 0.000000 18 H 4.264248 2.377218 0.000000 19 H 5.318238 4.748701 4.328880 0.000000 20 H 2.464441 2.926841 4.861684 4.519223 0.000000 21 H 2.317014 4.048292 4.885428 5.058403 4.018376 22 H 3.162899 2.810613 2.882241 6.045903 5.116000 23 H 5.665582 5.260103 3.723283 4.609976 6.799771 21 22 23 21 H 0.000000 22 H 3.566900 0.000000 23 H 4.535664 4.076566 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303462 0.926476 0.218429 2 6 0 1.701180 -0.523208 0.506772 3 6 0 0.417685 -1.381252 0.589358 4 6 0 -0.397583 -1.218816 -0.701607 5 6 0 -0.685439 0.285473 -0.973005 6 6 0 -1.792757 0.850972 -0.076685 7 8 0 2.444026 1.696124 0.039480 8 8 0 2.556807 -0.984248 -0.524305 9 8 0 -0.408122 -0.976229 1.679659 10 8 0 -1.548589 -2.024068 -0.738644 11 8 0 0.513717 1.035703 -0.973688 12 8 0 -1.545594 2.095086 0.376026 13 8 0 -2.835701 0.269362 0.156441 14 1 0 0.699745 1.285337 1.065071 15 1 0 2.216508 -0.531813 1.483400 16 1 0 0.686183 -2.445633 0.685557 17 1 0 0.253718 -1.545329 -1.517595 18 1 0 -1.083231 0.362217 -1.991934 19 1 0 2.146041 2.596268 -0.169841 20 1 0 2.881902 -1.861541 -0.268971 21 1 0 0.063836 -1.156552 2.507509 22 1 0 -2.225792 -1.579782 -0.194574 23 1 0 -2.330548 2.345116 0.902051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1395104 0.7601413 0.5801812 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 948.8678722937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.174928506 A.U. after 11 cycles Convg = 0.4871D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000421908 RMS 0.000099137 Step number 17 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 6.07D-02 DXMaxT set to 7.86D-01 Eigenvalues --- 0.00347 0.00591 0.00848 0.00887 0.01154 Eigenvalues --- 0.01332 0.01358 0.01662 0.02923 0.03433 Eigenvalues --- 0.03845 0.04433 0.04828 0.04999 0.05329 Eigenvalues --- 0.05634 0.05871 0.06168 0.06302 0.06545 Eigenvalues --- 0.06790 0.06915 0.07393 0.08007 0.09179 Eigenvalues --- 0.10264 0.11023 0.14611 0.15567 0.16003 Eigenvalues --- 0.16011 0.16176 0.16538 0.17828 0.18747 Eigenvalues --- 0.19688 0.21391 0.22517 0.24539 0.26448 Eigenvalues --- 0.27099 0.27511 0.29590 0.33444 0.34144 Eigenvalues --- 0.34308 0.34389 0.34466 0.34651 0.34910 Eigenvalues --- 0.37583 0.38430 0.40978 0.41581 0.42029 Eigenvalues --- 0.45379 0.49800 0.51341 0.51402 0.51552 Eigenvalues --- 0.51907 0.70306 1.000611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.379 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10025 -0.04795 -0.05745 -0.00228 0.04698 DIIS coeff's: -0.03953 Cosine: 0.882 > 0.500 Length: 1.128 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00560059 RMS(Int)= 0.00004811 Iteration 2 RMS(Cart)= 0.00004836 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89252 -0.00005 0.00023 -0.00009 0.00014 2.89266 R2 2.62207 0.00008 -0.00003 0.00035 0.00032 2.62240 R3 2.71014 0.00002 0.00008 0.00019 0.00027 2.71041 R4 2.07875 -0.00001 0.00004 0.00004 0.00008 2.07883 R5 2.92170 -0.00009 0.00009 -0.00059 -0.00049 2.92121 R6 2.67767 0.00011 -0.00015 0.00036 0.00020 2.67787 R7 2.08679 -0.00005 0.00005 -0.00020 -0.00015 2.08664 R8 2.90160 -0.00008 0.00013 -0.00041 -0.00027 2.90133 R9 2.69560 0.00008 0.00014 0.00010 0.00023 2.69583 R10 2.08235 -0.00003 -0.00005 -0.00006 -0.00011 2.08224 R11 2.93936 0.00008 -0.00056 0.00022 -0.00034 2.93902 R12 2.65546 -0.00015 -0.00047 0.00039 -0.00008 2.65538 R13 2.06719 -0.00011 -0.00027 -0.00027 -0.00054 2.06665 R14 2.89648 0.00008 0.00061 -0.00034 0.00027 2.89675 R15 2.67303 0.00013 -0.00001 0.00092 0.00090 2.67393 R16 2.07211 -0.00005 0.00012 -0.00020 -0.00007 2.07204 R17 2.54507 0.00005 0.00060 -0.00020 0.00040 2.54548 R18 2.29922 0.00001 -0.00012 -0.00021 -0.00033 2.29890 R19 1.83495 -0.00000 0.00002 0.00002 0.00004 1.83499 R20 1.83267 -0.00001 0.00001 0.00001 0.00002 1.83269 R21 1.83274 -0.00005 -0.00000 -0.00006 -0.00006 1.83268 R22 1.84382 0.00009 0.00007 0.00013 0.00020 1.84402 R23 1.84708 -0.00042 -0.00001 -0.00103 -0.00104 1.84604 A1 1.91352 0.00002 0.00007 0.00012 0.00018 1.91370 A2 1.95175 0.00001 0.00009 0.00025 0.00036 1.95211 A3 1.88240 -0.00003 -0.00000 -0.00031 -0.00032 1.88209 A4 1.87885 0.00003 -0.00007 0.00023 0.00016 1.87901 A5 1.94920 -0.00001 -0.00004 -0.00041 -0.00045 1.94875 A6 1.88883 -0.00001 -0.00004 0.00012 0.00007 1.88890 A7 1.89650 -0.00000 0.00018 -0.00064 -0.00044 1.89606 A8 1.90496 0.00008 -0.00003 0.00031 0.00027 1.90524 A9 1.87050 -0.00004 0.00005 0.00049 0.00053 1.87103 A10 1.93861 -0.00009 -0.00040 -0.00044 -0.00085 1.93776 A11 1.91329 0.00005 0.00008 0.00024 0.00031 1.91360 A12 1.93823 0.00001 0.00015 0.00006 0.00021 1.93844 A13 1.91469 0.00012 0.00011 -0.00088 -0.00075 1.91394 A14 1.94319 0.00007 0.00031 -0.00009 0.00022 1.94341 A15 1.91606 -0.00010 -0.00001 -0.00024 -0.00026 1.91581 A16 1.88096 -0.00017 -0.00053 0.00004 -0.00050 1.88046 A17 1.88069 0.00000 0.00020 0.00083 0.00102 1.88171 A18 1.92687 0.00008 -0.00008 0.00037 0.00029 1.92716 A19 1.92546 -0.00010 -0.00060 0.00102 0.00047 1.92592 A20 1.97844 0.00008 0.00194 0.00082 0.00275 1.98119 A21 1.85402 0.00014 0.00017 0.00049 0.00066 1.85468 A22 1.98015 0.00008 -0.00061 -0.00006 -0.00069 1.97946 A23 1.84284 0.00004 0.00070 -0.00030 0.00040 1.84323 A24 1.87232 -0.00024 -0.00169 -0.00215 -0.00384 1.86848 A25 1.96977 0.00031 0.00053 0.00159 0.00213 1.97190 A26 1.93493 -0.00004 -0.00095 -0.00022 -0.00116 1.93377 A27 1.87231 -0.00015 0.00027 -0.00081 -0.00055 1.87176 A28 2.00100 -0.00027 -0.00049 -0.00113 -0.00162 1.99938 A29 1.82915 0.00003 0.00047 -0.00023 0.00024 1.82940 A30 1.84417 0.00010 0.00029 0.00074 0.00103 1.84519 A31 1.98756 -0.00001 -0.00084 -0.00047 -0.00131 1.98625 A32 2.15910 0.00017 0.00126 0.00056 0.00181 2.16092 A33 2.13469 -0.00015 -0.00044 0.00000 -0.00044 2.13425 A34 1.86476 -0.00010 -0.00012 -0.00073 -0.00086 1.86390 A35 1.88091 -0.00004 0.00005 -0.00037 -0.00032 1.88059 A36 1.89433 0.00008 0.00026 0.00020 0.00046 1.89480 A37 1.86803 -0.00027 -0.00191 -0.00057 -0.00248 1.86554 A38 2.01091 -0.00001 -0.00081 0.00045 -0.00037 2.01054 A39 1.84400 0.00001 -0.00009 -0.00005 -0.00014 1.84386 D1 -3.06317 0.00003 0.00131 -0.00229 -0.00098 -3.06415 D2 -0.94668 -0.00004 0.00091 -0.00303 -0.00211 -0.94879 D3 1.15383 -0.00001 0.00110 -0.00250 -0.00140 1.15243 D4 -0.98063 0.00008 0.00133 -0.00177 -0.00043 -0.98106 D5 1.13586 0.00001 0.00093 -0.00250 -0.00157 1.13429 D6 -3.04682 0.00004 0.00112 -0.00198 -0.00086 -3.04768 D7 1.09413 0.00005 0.00133 -0.00167 -0.00033 1.09379 D8 -3.07257 -0.00001 0.00093 -0.00241 -0.00147 -3.07404 D9 -0.97206 0.00002 0.00112 -0.00188 -0.00076 -0.97282 D10 3.10864 -0.00006 -0.00108 -0.00738 -0.00845 3.10019 D11 0.98184 -0.00010 -0.00119 -0.00790 -0.00909 0.97275 D12 -1.08919 -0.00010 -0.00107 -0.00795 -0.00902 -1.09821 D13 1.01860 -0.00001 0.00107 -0.00088 0.00019 1.01879 D14 3.12148 0.00003 0.00116 -0.00044 0.00073 3.12221 D15 -1.05234 0.00003 0.00105 -0.00073 0.00032 -1.05202 D16 0.96973 0.00002 -0.00143 0.00215 0.00074 0.97047 D17 -1.11080 0.00011 -0.00103 0.00273 0.00171 -1.10909 D18 3.03327 0.00003 -0.00113 0.00250 0.00137 3.03465 D19 -1.12599 -0.00002 -0.00125 0.00245 0.00120 -1.12479 D20 3.07667 0.00008 -0.00085 0.00303 0.00217 3.07884 D21 0.93756 -0.00000 -0.00095 0.00279 0.00184 0.93939 D22 3.00869 -0.00000 -0.00123 0.00251 0.00130 3.00999 D23 0.92817 0.00009 -0.00082 0.00309 0.00226 0.93043 D24 -1.21095 0.00001 -0.00093 0.00285 0.00193 -1.20902 D25 3.02355 -0.00001 0.00091 -0.00011 0.00078 3.02434 D26 -1.16895 -0.00002 0.00086 -0.00098 -0.00011 -1.16906 D27 0.96514 -0.00001 0.00078 -0.00094 -0.00016 0.96499 D28 -0.95562 -0.00006 -0.00083 -0.00124 -0.00207 -0.95770 D29 3.08518 -0.00015 -0.00108 -0.00269 -0.00378 3.08140 D30 1.03347 0.00001 -0.00020 -0.00083 -0.00103 1.03244 D31 1.16275 -0.00001 -0.00071 -0.00185 -0.00256 1.16019 D32 -1.07963 -0.00010 -0.00096 -0.00330 -0.00427 -1.08390 D33 -3.13135 0.00006 -0.00008 -0.00144 -0.00152 -3.13286 D34 -3.04098 -0.00001 -0.00100 -0.00094 -0.00194 -3.04292 D35 0.99982 -0.00010 -0.00124 -0.00239 -0.00364 0.99617 D36 -1.05190 0.00006 -0.00036 -0.00053 -0.00089 -1.05279 D37 -1.13740 -0.00003 -0.00006 -0.00613 -0.00618 -1.14359 D38 3.04526 -0.00011 -0.00004 -0.00502 -0.00507 3.04019 D39 0.99548 -0.00005 0.00009 -0.00624 -0.00616 0.98932 D40 -1.33252 0.00018 0.00415 -0.00112 0.00303 -1.32950 D41 0.93934 0.00005 0.00312 -0.00151 0.00160 0.94094 D42 2.94479 0.00007 0.00313 -0.00121 0.00192 2.94671 D43 0.90893 0.00027 0.00579 0.00082 0.00661 0.91554 D44 -3.10239 0.00014 0.00476 0.00043 0.00519 -3.09721 D45 -1.09694 0.00016 0.00477 0.00073 0.00550 -1.09144 D46 2.95447 0.00005 0.00384 -0.00201 0.00182 2.95629 D47 -1.05685 -0.00009 0.00281 -0.00241 0.00040 -1.05645 D48 0.94860 -0.00007 0.00282 -0.00210 0.00072 0.94931 D49 1.37794 -0.00011 -0.02312 0.00096 -0.02216 1.35578 D50 -0.83597 -0.00011 -0.02349 -0.00112 -0.02460 -0.86057 D51 -2.86423 -0.00005 -0.02289 0.00064 -0.02226 -2.88649 D52 2.43987 0.00004 0.00920 0.00213 0.01134 2.45121 D53 -0.76555 0.00006 0.00887 0.00357 0.01245 -0.75309 D54 0.20200 0.00005 0.01048 0.00200 0.01248 0.21449 D55 -3.00341 0.00007 0.01016 0.00345 0.01360 -2.98982 D56 -1.81163 0.00004 0.01008 0.00183 0.01191 -1.79972 D57 1.26614 0.00007 0.00975 0.00327 0.01302 1.27916 D58 -0.97796 -0.00006 -0.00328 0.00307 -0.00021 -0.97816 D59 1.27735 0.00011 -0.00377 0.00412 0.00033 1.27768 D60 -3.00092 0.00007 -0.00327 0.00372 0.00044 -3.00049 D61 3.10956 0.00003 -0.00096 0.00111 0.00015 3.10971 D62 0.03078 -0.00001 -0.00070 -0.00033 -0.00104 0.02975 Item Value Threshold Converged? Maximum Force 0.000422 0.002500 YES RMS Force 0.000099 0.001667 YES Maximum Displacement 0.028467 0.010000 NO RMS Displacement 0.005610 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530727 0.000000 3 C 2.499014 1.545839 0.000000 4 C 2.887089 2.518698 1.535318 0.000000 5 C 2.405676 2.922814 2.537043 1.555264 0.000000 6 C 3.110006 3.799530 3.211867 2.574928 1.532896 7 O 1.387712 2.386896 3.725243 4.136902 3.579558 8 O 2.403167 1.417068 2.443273 2.966338 3.510387 9 O 2.945651 2.455679 1.426572 2.393161 2.948738 10 O 4.214012 3.790449 2.460318 1.405166 2.475926 11 O 1.434286 2.456492 2.880047 2.446170 1.414983 12 O 3.088230 4.180841 4.006986 3.673243 2.414733 13 O 4.185527 4.612258 3.666710 2.982603 2.430036 14 H 1.100068 2.141212 2.722337 3.254091 2.659377 15 H 2.135914 1.104201 2.180911 3.474937 3.889644 16 H 3.459311 2.180800 1.101872 2.146256 3.477783 17 H 3.196287 2.689210 2.119856 1.093624 2.128427 18 H 3.302354 3.845200 3.457566 2.152244 1.096476 19 H 1.909795 3.222677 4.401605 4.612105 3.738858 20 H 3.240911 1.945911 2.652128 3.366977 4.222069 21 H 3.336784 2.665041 1.963811 3.242296 3.841259 22 H 4.347453 4.120254 2.754697 1.929597 2.547883 23 H 3.962077 4.968631 4.647392 4.363817 3.233918 6 7 8 9 10 6 C 0.000000 7 O 4.320367 0.000000 8 O 4.741470 2.743135 0.000000 9 O 2.886245 4.237529 3.694110 0.000000 10 O 2.965174 5.512383 4.237045 2.876175 0.000000 11 O 2.480879 2.278270 2.907957 3.453754 3.696508 12 O 1.347009 4.025540 5.212277 3.535770 4.274345 13 O 1.216523 5.465159 5.573255 3.111300 2.783801 14 H 2.774094 2.064597 3.335774 2.590060 4.390331 15 H 4.519211 2.664747 2.086175 2.670477 4.621193 16 H 4.195388 4.545460 2.663751 2.084704 2.685335 17 H 3.466385 4.209576 2.566996 3.314050 2.017911 18 H 2.100398 4.284986 4.149005 3.963736 2.731478 19 H 4.305768 0.971036 3.620212 4.764562 5.940236 20 H 5.407435 3.599429 0.969817 3.924868 4.454468 21 H 3.761525 4.463680 3.931745 0.969812 3.729536 22 H 2.484356 5.709006 4.823394 2.669210 0.975811 23 H 1.865064 4.894062 6.085599 3.923721 4.740449 11 12 13 14 15 11 O 0.000000 12 O 2.678754 0.000000 13 O 3.616359 2.246070 0.000000 14 H 2.062597 2.493238 3.780144 0.000000 15 H 3.376101 4.730908 5.276266 2.404194 0.000000 16 H 3.860895 5.077954 4.471640 3.748956 2.576027 17 H 2.649509 4.482279 3.956730 3.856417 3.725269 18 H 2.011279 2.964900 2.780377 3.657868 4.875810 19 H 2.392813 3.764256 5.502502 2.312275 3.540840 20 H 3.807672 5.978190 6.110831 4.055134 2.298128 21 H 4.140366 4.222091 3.980866 2.908562 2.469494 22 H 3.871373 3.795145 1.991189 4.283371 4.855004 23 H 3.647514 0.976881 2.262110 3.218355 5.419486 16 17 18 19 20 16 H 0.000000 17 H 2.420508 0.000000 18 H 4.264658 2.377054 0.000000 19 H 5.317155 4.743321 4.325558 0.000000 20 H 2.463328 2.923828 4.860993 4.518622 0.000000 21 H 2.315579 4.048458 4.884829 5.063559 4.020693 22 H 3.149414 2.809264 2.891920 6.046217 5.105313 23 H 5.672728 5.261722 3.719066 4.607189 6.803282 21 22 23 21 H 0.000000 22 H 3.552663 0.000000 23 H 4.546501 4.092052 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301132 0.927832 0.220315 2 6 0 1.701602 -0.521296 0.508026 3 6 0 0.419593 -1.381186 0.589635 4 6 0 -0.394032 -1.219382 -0.702276 5 6 0 -0.686286 0.284070 -0.972587 6 6 0 -1.793734 0.849134 -0.075909 7 8 0 2.440272 1.700342 0.043307 8 8 0 2.557315 -0.980994 -0.523727 9 8 0 -0.408589 -0.976737 1.678508 10 8 0 -1.542221 -2.028195 -0.746714 11 8 0 0.511905 1.036741 -0.972343 12 8 0 -1.552628 2.099484 0.363324 13 8 0 -2.830918 0.262810 0.169857 14 1 0 0.696184 1.284663 1.066990 15 1 0 2.217084 -0.529922 1.484481 16 1 0 0.689932 -2.444956 0.686754 17 1 0 0.258470 -1.543589 -1.517840 18 1 0 -1.084474 0.359732 -1.991401 19 1 0 2.139696 2.597930 -0.173258 20 1 0 2.883256 -1.858072 -0.268694 21 1 0 0.059793 -1.160635 2.507565 22 1 0 -2.214705 -1.596799 -0.186472 23 1 0 -2.335978 2.349000 0.890959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1376172 0.7609491 0.5801844 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 948.8214052288 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -761.174940388 A.U. after 10 cycles Convg = 0.6152D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000192341 RMS 0.000051443 Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 5.61D-02 DXMaxT set to 7.86D-01 Eigenvalues --- 0.00377 0.00588 0.00740 0.00896 0.00969 Eigenvalues --- 0.01332 0.01360 0.01677 0.02967 0.03401 Eigenvalues --- 0.03859 0.04610 0.04876 0.05024 0.05349 Eigenvalues --- 0.05608 0.05883 0.06046 0.06407 0.06594 Eigenvalues --- 0.06794 0.06986 0.07471 0.07990 0.09232 Eigenvalues --- 0.10106 0.11005 0.14822 0.15726 0.15996 Eigenvalues --- 0.16013 0.16199 0.16583 0.17950 0.18680 Eigenvalues --- 0.20289 0.21759 0.22851 0.24536 0.26701 Eigenvalues --- 0.27390 0.27535 0.29458 0.33628 0.34109 Eigenvalues --- 0.34290 0.34393 0.34494 0.34623 0.35032 Eigenvalues --- 0.37981 0.38864 0.41006 0.41617 0.42201 Eigenvalues --- 0.45401 0.50398 0.51345 0.51438 0.51564 Eigenvalues --- 0.51905 0.70785 0.999861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.339 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.86922 0.30455 -0.13717 -0.05172 0.00654 DIIS coeff's: 0.01573 -0.00714 Cosine: 0.895 > 0.500 Length: 0.904 GDIIS step was calculated using 7 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00219100 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89266 -0.00003 0.00009 -0.00013 -0.00005 2.89261 R2 2.62240 -0.00001 0.00002 0.00013 0.00015 2.62254 R3 2.71041 -0.00015 -0.00005 -0.00019 -0.00024 2.71016 R4 2.07883 0.00004 0.00007 0.00004 0.00011 2.07894 R5 2.92121 0.00011 0.00007 0.00022 0.00029 2.92150 R6 2.67787 0.00009 -0.00006 0.00028 0.00022 2.67809 R7 2.08664 -0.00003 0.00003 -0.00017 -0.00014 2.08650 R8 2.90133 -0.00017 -0.00003 -0.00050 -0.00053 2.90080 R9 2.69583 0.00006 -0.00010 0.00019 0.00009 2.69593 R10 2.08224 -0.00001 -0.00000 -0.00005 -0.00005 2.08219 R11 2.93902 -0.00014 -0.00033 -0.00016 -0.00049 2.93854 R12 2.65538 0.00010 0.00000 0.00047 0.00048 2.65585 R13 2.06665 0.00003 -0.00002 -0.00000 -0.00002 2.06663 R14 2.89675 -0.00004 0.00009 -0.00016 -0.00007 2.89668 R15 2.67393 -0.00003 -0.00009 0.00020 0.00010 2.67403 R16 2.07204 -0.00002 0.00010 -0.00017 -0.00006 2.07197 R17 2.54548 0.00010 0.00016 0.00030 0.00047 2.54594 R18 2.29890 0.00001 -0.00018 -0.00006 -0.00024 2.29865 R19 1.83499 0.00001 0.00001 0.00004 0.00005 1.83504 R20 1.83269 -0.00001 -0.00000 -0.00000 -0.00001 1.83268 R21 1.83268 -0.00002 -0.00001 -0.00005 -0.00006 1.83262 R22 1.84402 -0.00000 -0.00010 0.00011 0.00001 1.84403 R23 1.84604 0.00006 -0.00013 -0.00030 -0.00043 1.84561 A1 1.91370 0.00003 -0.00002 0.00016 0.00014 1.91383 A2 1.95211 0.00004 0.00001 0.00009 0.00010 1.95221 A3 1.88209 -0.00004 0.00019 -0.00028 -0.00009 1.88199 A4 1.87901 -0.00005 -0.00017 -0.00012 -0.00029 1.87872 A5 1.94875 0.00003 0.00001 0.00012 0.00013 1.94888 A6 1.88890 0.00000 -0.00002 0.00004 0.00002 1.88892 A7 1.89606 -0.00002 0.00017 0.00011 0.00028 1.89635 A8 1.90524 -0.00001 -0.00005 -0.00001 -0.00007 1.90517 A9 1.87103 -0.00001 0.00010 -0.00020 -0.00010 1.87092 A10 1.93776 0.00005 -0.00028 0.00027 -0.00001 1.93775 A11 1.91360 0.00000 0.00005 0.00003 0.00007 1.91368 A12 1.93844 -0.00002 0.00004 -0.00021 -0.00017 1.93827 A13 1.91394 -0.00003 0.00035 -0.00034 0.00003 1.91396 A14 1.94341 0.00004 -0.00005 0.00044 0.00038 1.94379 A15 1.91581 0.00003 0.00000 -0.00008 -0.00008 1.91573 A16 1.88046 -0.00001 -0.00021 -0.00004 -0.00025 1.88021 A17 1.88171 -0.00001 0.00010 -0.00016 -0.00006 1.88165 A18 1.92716 -0.00001 -0.00018 0.00014 -0.00004 1.92712 A19 1.92592 -0.00003 0.00016 -0.00021 -0.00002 1.92590 A20 1.98119 -0.00006 -0.00006 -0.00041 -0.00047 1.98072 A21 1.85468 0.00003 0.00024 0.00036 0.00060 1.85529 A22 1.97946 0.00001 -0.00091 0.00013 -0.00079 1.97867 A23 1.84323 -0.00001 0.00024 0.00008 0.00031 1.84355 A24 1.86848 0.00006 0.00044 0.00012 0.00056 1.86904 A25 1.97190 -0.00019 0.00009 -0.00026 -0.00017 1.97173 A26 1.93377 0.00012 -0.00015 0.00036 0.00022 1.93399 A27 1.87176 -0.00000 0.00004 -0.00022 -0.00019 1.87157 A28 1.99938 0.00003 -0.00025 -0.00029 -0.00053 1.99885 A29 1.82940 0.00011 0.00035 0.00026 0.00060 1.83000 A30 1.84519 -0.00006 -0.00003 0.00016 0.00013 1.84532 A31 1.98625 0.00001 -0.00043 0.00010 -0.00034 1.98591 A32 2.16092 -0.00009 0.00060 -0.00031 0.00029 2.16121 A33 2.13425 0.00008 -0.00013 0.00015 0.00002 2.13427 A34 1.86390 -0.00000 0.00006 -0.00034 -0.00029 1.86361 A35 1.88059 0.00001 -0.00001 -0.00005 -0.00006 1.88053 A36 1.89480 0.00002 -0.00002 0.00022 0.00021 1.89500 A37 1.86554 0.00005 -0.00035 0.00052 0.00016 1.86571 A38 2.01054 -0.00008 -0.00038 -0.00016 -0.00054 2.01000 A39 1.84386 -0.00001 -0.00004 0.00005 0.00002 1.84388 D1 -3.06415 -0.00000 0.00067 -0.00005 0.00062 -3.06352 D2 -0.94879 0.00004 0.00040 0.00034 0.00074 -0.94805 D3 1.15243 0.00001 0.00048 -0.00004 0.00044 1.15287 D4 -0.98106 -0.00002 0.00045 -0.00004 0.00041 -0.98065 D5 1.13429 0.00002 0.00018 0.00035 0.00053 1.13482 D6 -3.04768 -0.00001 0.00026 -0.00002 0.00023 -3.04745 D7 1.09379 -0.00003 0.00055 -0.00011 0.00043 1.09423 D8 -3.07404 0.00002 0.00028 0.00028 0.00055 -3.07349 D9 -0.97282 -0.00002 0.00035 -0.00010 0.00025 -0.97257 D10 3.10019 -0.00004 -0.00099 -0.00646 -0.00745 3.09274 D11 0.97275 -0.00008 -0.00088 -0.00660 -0.00748 0.96527 D12 -1.09821 -0.00006 -0.00075 -0.00664 -0.00739 -1.10560 D13 1.01879 -0.00005 0.00080 -0.00075 0.00004 1.01884 D14 3.12221 -0.00002 0.00067 -0.00058 0.00009 3.12229 D15 -1.05202 -0.00002 0.00057 -0.00049 0.00009 -1.05193 D16 0.97047 0.00001 -0.00132 0.00057 -0.00074 0.96972 D17 -1.10909 0.00002 -0.00125 0.00056 -0.00069 -1.10978 D18 3.03465 -0.00001 -0.00099 0.00013 -0.00085 3.03379 D19 -1.12479 0.00000 -0.00119 0.00035 -0.00083 -1.12562 D20 3.07884 0.00002 -0.00112 0.00034 -0.00078 3.07806 D21 0.93939 -0.00001 -0.00086 -0.00009 -0.00094 0.93845 D22 3.00999 -0.00001 -0.00108 0.00041 -0.00067 3.00932 D23 0.93043 0.00000 -0.00101 0.00040 -0.00061 0.92982 D24 -1.20902 -0.00003 -0.00075 -0.00002 -0.00077 -1.20979 D25 3.02434 -0.00003 0.00021 -0.00164 -0.00144 3.02290 D26 -1.16906 -0.00003 0.00021 -0.00135 -0.00114 -1.17020 D27 0.96499 0.00000 0.00010 -0.00127 -0.00117 0.96382 D28 -0.95770 0.00000 0.00090 -0.00055 0.00035 -0.95734 D29 3.08140 0.00005 0.00206 -0.00022 0.00184 3.08324 D30 1.03244 -0.00000 0.00140 -0.00037 0.00103 1.03347 D31 1.16019 0.00002 0.00092 -0.00024 0.00068 1.16087 D32 -1.08390 0.00007 0.00208 0.00009 0.00217 -1.08173 D33 -3.13286 0.00002 0.00141 -0.00005 0.00136 -3.13150 D34 -3.04292 -0.00001 0.00064 -0.00017 0.00047 -3.04245 D35 0.99617 0.00004 0.00180 0.00016 0.00196 0.99813 D36 -1.05279 -0.00001 0.00114 0.00001 0.00115 -1.05164 D37 -1.14359 -0.00008 -0.00022 -0.00601 -0.00623 -1.14982 D38 3.04019 -0.00006 -0.00049 -0.00584 -0.00633 3.03385 D39 0.98932 -0.00003 -0.00038 -0.00571 -0.00609 0.98323 D40 -1.32950 0.00007 0.00068 0.00066 0.00134 -1.32815 D41 0.94094 0.00005 0.00029 0.00037 0.00066 0.94160 D42 2.94671 0.00004 0.00019 0.00063 0.00082 2.94752 D43 0.91554 -0.00002 -0.00001 0.00004 0.00003 0.91557 D44 -3.09721 -0.00005 -0.00041 -0.00025 -0.00066 -3.09787 D45 -1.09144 -0.00005 -0.00051 0.00001 -0.00050 -1.09194 D46 2.95629 0.00005 0.00019 0.00030 0.00048 2.95678 D47 -1.05645 0.00003 -0.00021 0.00000 -0.00020 -1.05666 D48 0.94931 0.00002 -0.00031 0.00026 -0.00004 0.94927 D49 1.35578 -0.00001 -0.00054 0.00048 -0.00006 1.35573 D50 -0.86057 0.00007 0.00007 0.00101 0.00108 -0.85949 D51 -2.88649 0.00003 0.00001 0.00077 0.00078 -2.88571 D52 2.45121 0.00004 0.00016 0.00161 0.00177 2.45298 D53 -0.75309 0.00001 0.00086 0.00041 0.00128 -0.75182 D54 0.21449 0.00003 0.00051 0.00158 0.00209 0.21658 D55 -2.98982 -0.00001 0.00121 0.00039 0.00160 -2.98822 D56 -1.79972 0.00001 0.00046 0.00137 0.00182 -1.79790 D57 1.27916 -0.00003 0.00116 0.00017 0.00133 1.28049 D58 -0.97816 0.00002 -0.00113 0.00044 -0.00069 -0.97886 D59 1.27768 -0.00012 -0.00135 0.00016 -0.00119 1.27649 D60 -3.00049 -0.00001 -0.00107 0.00043 -0.00065 -3.00114 D61 3.10971 -0.00002 0.00038 -0.00062 -0.00024 3.10947 D62 0.02975 0.00002 -0.00035 0.00058 0.00023 0.02998 Item Value Threshold Converged? Maximum Force 0.000192 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.012264 0.010000 NO RMS Displacement 0.002191 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530701 0.000000 3 C 2.499373 1.545993 0.000000 4 C 2.886988 2.518617 1.535037 0.000000 5 C 2.405205 2.922303 2.536579 1.555007 0.000000 6 C 3.108259 3.797616 3.210440 2.574537 1.532856 7 O 1.387789 2.387050 3.725658 4.136792 3.579180 8 O 2.403179 1.417184 2.443488 2.966877 3.510673 9 O 2.946913 2.456171 1.426622 2.392749 2.948503 10 O 4.213643 3.790474 2.459905 1.405418 2.475272 11 O 1.434157 2.456452 2.880255 2.446181 1.415038 12 O 3.086899 4.179807 4.007076 3.673448 2.414636 13 O 4.183202 4.609454 3.664103 2.982003 2.430077 14 H 1.100128 2.141163 2.722879 3.254042 2.658777 15 H 2.135760 1.104128 2.181047 3.474737 3.888867 16 H 3.459482 2.180860 1.101845 2.145943 3.477261 17 H 3.196910 2.690122 2.120063 1.093615 2.128437 18 H 3.302092 3.845027 3.457058 2.151851 1.096442 19 H 1.909687 3.222549 4.401560 4.609651 3.735854 20 H 3.240827 1.945971 2.652803 3.368417 4.222912 21 H 3.342457 2.668543 1.963969 3.241691 3.842631 22 H 4.346407 4.119759 2.754365 1.929933 2.546791 23 H 3.960059 4.966838 4.646895 4.363846 3.233682 6 7 8 9 10 6 C 0.000000 7 O 4.318842 0.000000 8 O 4.740652 2.742893 0.000000 9 O 2.884593 4.239000 3.694554 0.000000 10 O 2.963992 5.512194 4.238321 2.874179 0.000000 11 O 2.480468 2.277984 2.908255 3.454710 3.696340 12 O 1.347255 4.023928 5.211675 3.536802 4.273780 13 O 1.216394 5.463116 5.571993 3.107116 2.782311 14 H 2.771728 2.064803 3.335811 2.591693 4.389545 15 H 4.516622 2.664991 2.086101 2.670846 4.620932 16 H 4.194238 4.545629 2.663477 2.084702 2.685510 17 H 3.466268 4.210184 2.568617 3.314033 2.018527 18 H 2.100808 4.284869 4.149873 3.963125 2.730663 19 H 4.303722 0.971062 3.617764 4.767356 5.937717 20 H 5.407016 3.598815 0.969814 3.925305 4.456987 21 H 3.761292 4.470186 3.934070 0.969781 3.725654 22 H 2.482538 5.708064 4.824108 2.667160 0.975817 23 H 1.865126 4.891733 6.084431 3.923829 4.739745 11 12 13 14 15 11 O 0.000000 12 O 2.678015 0.000000 13 O 3.615939 2.246188 0.000000 14 H 2.062543 2.491679 3.776849 0.000000 15 H 3.375896 4.729390 5.272383 2.403891 0.000000 16 H 3.860812 5.078222 4.469447 3.749512 2.576412 17 H 2.649905 4.482424 3.956594 3.856996 3.726133 18 H 2.011397 2.964450 2.781465 3.657269 4.875364 19 H 2.389000 3.763033 5.500301 2.314984 3.542658 20 H 3.808231 5.977917 6.109961 4.055034 2.297605 21 H 4.144514 4.226022 3.976433 2.915311 2.473674 22 H 3.870600 3.794096 1.988819 4.281847 4.854151 23 H 3.646522 0.976655 2.262268 3.215813 5.416946 16 17 18 19 20 16 H 0.000000 17 H 2.420259 0.000000 18 H 4.264027 2.376898 0.000000 19 H 5.316742 4.740287 4.321489 0.000000 20 H 2.463709 2.926497 4.862547 4.516373 0.000000 21 H 2.313647 4.048420 4.885490 5.072596 4.021744 22 H 3.150053 2.809744 2.890576 6.043649 5.107228 23 H 5.672575 5.261722 3.718748 4.606043 6.802414 21 22 23 21 H 0.000000 22 H 3.548730 0.000000 23 H 4.548955 4.090921 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301064 0.927159 0.221132 2 6 0 1.700491 -0.522267 0.508652 3 6 0 0.418096 -1.382041 0.588314 4 6 0 -0.394337 -1.218714 -0.703822 5 6 0 -0.685556 0.284884 -0.972950 6 6 0 -1.792073 0.849959 -0.075199 7 8 0 2.440728 1.699258 0.045100 8 8 0 2.557486 -0.981769 -0.522284 9 8 0 -0.411295 -0.978909 1.676820 10 8 0 -1.543983 -2.025885 -0.748414 11 8 0 0.513001 1.037077 -0.972049 12 8 0 -1.550472 2.100860 0.362946 13 8 0 -2.828929 0.263898 0.171945 14 1 0 0.695566 1.283939 1.067513 15 1 0 2.214852 -0.531456 1.485609 16 1 0 0.688192 -2.445940 0.684385 17 1 0 0.257876 -1.543070 -1.519545 18 1 0 -1.083712 0.361365 -1.991678 19 1 0 2.140484 2.595361 -0.178093 20 1 0 2.883729 -1.858555 -0.266647 21 1 0 0.053672 -1.168954 2.506377 22 1 0 -2.216016 -1.593492 -0.188390 23 1 0 -2.333037 2.350675 0.891189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1376417 0.7612944 0.5803337 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 948.9019669986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -761.174942005 A.U. after 8 cycles Convg = 0.6277D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000257773 RMS 0.000036442 Step number 19 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.78D-01 RLast= 1.85D-02 DXMaxT set to 7.86D-01 Eigenvalues --- 0.00378 0.00478 0.00617 0.00912 0.00945 Eigenvalues --- 0.01331 0.01363 0.01638 0.03069 0.03439 Eigenvalues --- 0.03866 0.04568 0.04882 0.05058 0.05357 Eigenvalues --- 0.05609 0.05886 0.06166 0.06413 0.06599 Eigenvalues --- 0.06929 0.06972 0.07492 0.08051 0.09279 Eigenvalues --- 0.10574 0.11393 0.14825 0.15794 0.16003 Eigenvalues --- 0.16021 0.16250 0.16731 0.17987 0.18661 Eigenvalues --- 0.20284 0.21684 0.22529 0.25707 0.27099 Eigenvalues --- 0.27372 0.27538 0.29358 0.33744 0.34236 Eigenvalues --- 0.34337 0.34396 0.34488 0.34617 0.36286 Eigenvalues --- 0.37776 0.39130 0.41145 0.41672 0.42125 Eigenvalues --- 0.45639 0.51154 0.51347 0.51498 0.51726 Eigenvalues --- 0.52853 0.73384 1.014501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.459 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.63125 -0.52460 -0.18379 0.04405 0.02621 DIIS coeff's: 0.00912 -0.00098 -0.01458 0.02400 0.00334 DIIS coeff's: -0.01402 Cosine: 0.505 > 0.500 Length: 2.186 GDIIS step was calculated using 11 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00160476 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89261 -0.00003 -0.00003 -0.00002 -0.00007 2.89254 R2 2.62254 -0.00003 0.00003 -0.00005 -0.00002 2.62252 R3 2.71016 -0.00006 -0.00014 -0.00007 -0.00022 2.70994 R4 2.07894 0.00001 0.00006 0.00007 0.00013 2.07907 R5 2.92150 0.00003 0.00009 0.00003 0.00011 2.92161 R6 2.67809 0.00004 0.00017 0.00002 0.00019 2.67828 R7 2.08650 -0.00001 -0.00010 -0.00000 -0.00010 2.08639 R8 2.90080 0.00001 -0.00021 0.00023 0.00002 2.90082 R9 2.69593 0.00000 0.00010 -0.00014 -0.00003 2.69589 R10 2.08219 -0.00001 -0.00005 -0.00002 -0.00006 2.08212 R11 2.93854 0.00005 -0.00005 0.00009 0.00005 2.93859 R12 2.65585 -0.00005 0.00021 -0.00015 0.00007 2.65592 R13 2.06663 0.00003 -0.00006 0.00007 0.00001 2.06664 R14 2.89668 0.00006 0.00010 0.00002 0.00012 2.89680 R15 2.67403 -0.00002 0.00016 -0.00019 -0.00001 2.67402 R16 2.07197 -0.00001 -0.00010 0.00003 -0.00007 2.07191 R17 2.54594 -0.00007 0.00011 0.00000 0.00011 2.54605 R18 2.29865 0.00017 0.00001 0.00013 0.00014 2.29879 R19 1.83504 0.00000 0.00001 0.00002 0.00003 1.83507 R20 1.83268 -0.00001 -0.00001 -0.00002 -0.00002 1.83266 R21 1.83262 -0.00001 -0.00004 -0.00003 -0.00007 1.83255 R22 1.84403 -0.00001 0.00013 -0.00005 0.00008 1.84411 R23 1.84561 0.00026 -0.00003 0.00023 0.00019 1.84581 A1 1.91383 0.00000 0.00006 0.00004 0.00009 1.91392 A2 1.95221 0.00002 0.00012 0.00017 0.00030 1.95251 A3 1.88199 -0.00002 -0.00019 -0.00006 -0.00025 1.88175 A4 1.87872 -0.00001 -0.00012 -0.00007 -0.00019 1.87853 A5 1.94888 0.00001 0.00013 -0.00017 -0.00004 1.94884 A6 1.88892 0.00001 0.00001 0.00009 0.00010 1.88902 A7 1.89635 0.00001 0.00004 -0.00017 -0.00013 1.89621 A8 1.90517 -0.00001 0.00005 0.00001 0.00006 1.90523 A9 1.87092 -0.00000 -0.00019 0.00008 -0.00011 1.87081 A10 1.93775 0.00001 -0.00001 -0.00014 -0.00015 1.93760 A11 1.91368 -0.00000 0.00016 0.00007 0.00022 1.91390 A12 1.93827 0.00001 -0.00005 0.00016 0.00010 1.93838 A13 1.91396 -0.00002 -0.00013 0.00003 -0.00009 1.91387 A14 1.94379 -0.00002 0.00034 -0.00055 -0.00021 1.94358 A15 1.91573 0.00001 -0.00010 0.00014 0.00004 1.91577 A16 1.88021 0.00004 -0.00008 0.00031 0.00023 1.88044 A17 1.88165 -0.00001 -0.00007 0.00004 -0.00003 1.88162 A18 1.92712 0.00000 0.00002 0.00005 0.00007 1.92719 A19 1.92590 -0.00002 -0.00004 -0.00001 -0.00003 1.92587 A20 1.98072 -0.00003 0.00017 -0.00010 0.00005 1.98077 A21 1.85529 -0.00001 0.00023 -0.00033 -0.00010 1.85519 A22 1.97867 0.00006 -0.00000 0.00026 0.00023 1.97890 A23 1.84355 -0.00000 -0.00000 -0.00019 -0.00020 1.84335 A24 1.86904 0.00001 -0.00034 0.00033 0.00000 1.86904 A25 1.97173 -0.00006 -0.00001 -0.00022 -0.00024 1.97149 A26 1.93399 0.00001 0.00018 -0.00006 0.00014 1.93413 A27 1.87157 0.00003 -0.00026 0.00049 0.00022 1.87179 A28 1.99885 0.00005 -0.00031 0.00021 -0.00011 1.99874 A29 1.83000 -0.00000 0.00019 -0.00000 0.00020 1.83020 A30 1.84532 -0.00003 0.00023 -0.00039 -0.00018 1.84515 A31 1.98591 0.00004 0.00009 -0.00003 0.00006 1.98597 A32 2.16121 -0.00006 -0.00019 0.00005 -0.00014 2.16107 A33 2.13427 0.00001 0.00007 -0.00002 0.00005 2.13432 A34 1.86361 -0.00001 -0.00017 -0.00004 -0.00021 1.86340 A35 1.88053 0.00001 -0.00004 0.00007 0.00003 1.88056 A36 1.89500 -0.00001 0.00027 -0.00021 0.00006 1.89506 A37 1.86571 -0.00003 0.00017 -0.00036 -0.00018 1.86552 A38 2.01000 0.00001 0.00004 0.00001 0.00009 2.01009 A39 1.84388 -0.00001 0.00003 -0.00007 -0.00004 1.84384 D1 -3.06352 -0.00000 0.00010 -0.00006 0.00004 -3.06349 D2 -0.94805 0.00000 0.00014 -0.00033 -0.00019 -0.94824 D3 1.15287 -0.00000 -0.00000 -0.00009 -0.00010 1.15277 D4 -0.98065 -0.00001 0.00006 -0.00002 0.00005 -0.98061 D5 1.13482 -0.00000 0.00010 -0.00029 -0.00018 1.13464 D6 -3.04745 -0.00001 -0.00004 -0.00005 -0.00009 -3.04753 D7 1.09423 -0.00000 0.00003 0.00015 0.00018 1.09441 D8 -3.07349 0.00000 0.00007 -0.00012 -0.00005 -3.07353 D9 -0.97257 0.00000 -0.00008 0.00012 0.00005 -0.97252 D10 3.09274 -0.00002 -0.00396 -0.00274 -0.00670 3.08604 D11 0.96527 -0.00003 -0.00406 -0.00293 -0.00700 0.95828 D12 -1.10560 -0.00004 -0.00407 -0.00290 -0.00697 -1.11257 D13 1.01884 -0.00001 -0.00062 0.00014 -0.00047 1.01837 D14 3.12229 -0.00001 -0.00055 0.00024 -0.00030 3.12199 D15 -1.05193 0.00000 -0.00046 0.00005 -0.00040 -1.05234 D16 0.96972 0.00001 0.00027 -0.00007 0.00019 0.96992 D17 -1.10978 -0.00002 0.00024 -0.00013 0.00010 -1.10968 D18 3.03379 -0.00001 0.00005 0.00008 0.00013 3.03392 D19 -1.12562 0.00002 0.00018 0.00011 0.00029 -1.12533 D20 3.07806 -0.00001 0.00015 0.00005 0.00020 3.07826 D21 0.93845 -0.00000 -0.00004 0.00027 0.00023 0.93868 D22 3.00932 0.00001 0.00015 -0.00004 0.00011 3.00943 D23 0.92982 -0.00002 0.00012 -0.00010 0.00002 0.92984 D24 -1.20979 -0.00001 -0.00007 0.00011 0.00005 -1.20974 D25 3.02290 -0.00002 -0.00121 -0.00120 -0.00241 3.02049 D26 -1.17020 -0.00002 -0.00113 -0.00149 -0.00263 -1.17283 D27 0.96382 -0.00001 -0.00098 -0.00140 -0.00238 0.96144 D28 -0.95734 0.00000 -0.00020 -0.00003 -0.00023 -0.95758 D29 3.08324 -0.00003 -0.00027 -0.00029 -0.00057 3.08267 D30 1.03347 -0.00001 -0.00010 -0.00043 -0.00053 1.03293 D31 1.16087 -0.00000 0.00008 -0.00049 -0.00041 1.16047 D32 -1.08173 -0.00004 0.00002 -0.00075 -0.00074 -1.08247 D33 -3.13150 -0.00002 0.00018 -0.00089 -0.00071 -3.13221 D34 -3.04245 0.00002 0.00003 -0.00024 -0.00021 -3.04266 D35 0.99813 -0.00002 -0.00004 -0.00050 -0.00054 0.99759 D36 -1.05164 -0.00000 0.00013 -0.00064 -0.00051 -1.05215 D37 -1.14982 -0.00004 -0.00392 -0.00348 -0.00739 -1.15721 D38 3.03385 -0.00003 -0.00391 -0.00338 -0.00730 3.02656 D39 0.98323 -0.00004 -0.00380 -0.00364 -0.00744 0.97579 D40 -1.32815 -0.00003 0.00015 -0.00005 0.00011 -1.32805 D41 0.94160 -0.00000 -0.00014 -0.00000 -0.00013 0.94147 D42 2.94752 -0.00002 0.00007 -0.00023 -0.00014 2.94739 D43 0.91557 -0.00004 0.00034 0.00001 0.00035 0.91591 D44 -3.09787 -0.00002 0.00005 0.00006 0.00011 -3.09776 D45 -1.09194 -0.00003 0.00026 -0.00016 0.00010 -1.09184 D46 2.95678 -0.00000 -0.00009 0.00044 0.00034 2.95712 D47 -1.05666 0.00002 -0.00038 0.00049 0.00011 -1.05655 D48 0.94927 0.00001 -0.00016 0.00026 0.00010 0.94937 D49 1.35573 0.00002 -0.00324 -0.00003 -0.00326 1.35247 D50 -0.85949 0.00002 -0.00330 -0.00016 -0.00346 -0.86296 D51 -2.88571 -0.00001 -0.00306 -0.00028 -0.00335 -2.88906 D52 2.45298 0.00001 0.00063 -0.00010 0.00055 2.45353 D53 -0.75182 -0.00002 0.00009 0.00000 0.00010 -0.75171 D54 0.21658 0.00001 0.00068 0.00000 0.00067 0.21725 D55 -2.98822 -0.00003 0.00014 0.00010 0.00022 -2.98800 D56 -1.79790 0.00003 0.00044 0.00037 0.00081 -1.79708 D57 1.28049 -0.00001 -0.00011 0.00047 0.00036 1.28086 D58 -0.97886 0.00001 0.00059 -0.00001 0.00057 -0.97828 D59 1.27649 -0.00002 0.00046 -0.00020 0.00027 1.27676 D60 -3.00114 -0.00001 0.00069 -0.00034 0.00034 -3.00080 D61 3.10947 -0.00002 -0.00016 0.00010 -0.00006 3.10941 D62 0.02998 0.00002 0.00039 -0.00000 0.00039 0.03037 Item Value Threshold Converged? Maximum Force 0.000258 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.009795 0.010000 YES RMS Displacement 0.001605 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3878 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4342 -DE/DX = -0.0001 ! ! R4 R(1,14) 1.1001 -DE/DX = 0.0 ! ! R5 R(2,3) 1.546 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4172 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1041 -DE/DX = 0.0 ! ! R8 R(3,4) 1.535 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4266 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1018 -DE/DX = 0.0 ! ! R11 R(4,5) 1.555 -DE/DX = 0.0001 ! ! R12 R(4,10) 1.4054 -DE/DX = -0.0001 ! ! R13 R(4,17) 1.0936 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5329 -DE/DX = 0.0001 ! ! R15 R(5,11) 1.415 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0964 -DE/DX = 0.0 ! ! R17 R(6,12) 1.3473 -DE/DX = -0.0001 ! ! R18 R(6,13) 1.2164 -DE/DX = 0.0002 ! ! R19 R(7,19) 0.9711 -DE/DX = 0.0 ! ! R20 R(8,20) 0.9698 -DE/DX = 0.0 ! ! R21 R(9,21) 0.9698 -DE/DX = 0.0 ! ! R22 R(10,22) 0.9758 -DE/DX = 0.0 ! ! R23 R(12,23) 0.9767 -DE/DX = 0.0003 ! ! A1 A(2,1,7) 109.6546 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.8535 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.8302 -DE/DX = 0.0 ! ! A4 A(7,1,11) 107.6427 -DE/DX = 0.0 ! ! A5 A(7,1,14) 111.6627 -DE/DX = 0.0 ! ! A6 A(11,1,14) 108.2271 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6526 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.1581 -DE/DX = 0.0 ! ! A9 A(1,2,15) 107.1961 -DE/DX = 0.0 ! ! A10 A(3,2,8) 111.0251 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.6456 -DE/DX = 0.0 ! ! A12 A(8,2,15) 111.0548 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.6621 -DE/DX = 0.0 ! ! A14 A(2,3,9) 111.3711 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.7634 -DE/DX = 0.0 ! ! A16 A(4,3,9) 107.7281 -DE/DX = 0.0 ! ! A17 A(4,3,16) 107.8104 -DE/DX = 0.0 ! ! A18 A(9,3,16) 110.4158 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3458 -DE/DX = 0.0 ! ! A20 A(3,4,10) 113.4869 -DE/DX = 0.0 ! ! A21 A(3,4,17) 106.3001 -DE/DX = 0.0 ! ! A22 A(5,4,10) 113.3692 -DE/DX = 0.0001 ! ! A23 A(5,4,17) 105.6274 -DE/DX = 0.0 ! ! A24 A(10,4,17) 107.088 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.9719 -DE/DX = -0.0001 ! ! A26 A(4,5,11) 110.8094 -DE/DX = 0.0 ! ! A27 A(4,5,18) 107.2331 -DE/DX = 0.0 ! ! A28 A(6,5,11) 114.5255 -DE/DX = 0.0 ! ! A29 A(6,5,18) 104.8513 -DE/DX = 0.0 ! ! A30 A(11,5,18) 105.7293 -DE/DX = 0.0 ! ! A31 A(5,6,12) 113.7843 -DE/DX = 0.0 ! ! A32 A(5,6,13) 123.8281 -DE/DX = -0.0001 ! ! A33 A(12,6,13) 122.2847 -DE/DX = 0.0 ! ! A34 A(1,7,19) 106.7771 -DE/DX = 0.0 ! ! A35 A(2,8,20) 107.7465 -DE/DX = 0.0 ! ! A36 A(3,9,21) 108.5756 -DE/DX = 0.0 ! ! A37 A(4,10,22) 106.8971 -DE/DX = 0.0 ! ! A38 A(1,11,5) 115.1646 -DE/DX = 0.0 ! ! A39 A(6,12,23) 105.6464 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -175.527 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -54.3193 -DE/DX = 0.0 ! ! D3 D(7,1,2,15) 66.0544 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -56.1872 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 65.0205 -DE/DX = 0.0 ! ! D6 D(11,1,2,15) -174.6058 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.6945 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -176.0978 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) -55.7241 -DE/DX = 0.0 ! ! D10 D(2,1,7,19) 177.2008 -DE/DX = 0.0 ! ! D11 D(11,1,7,19) 55.306 -DE/DX = 0.0 ! ! D12 D(14,1,7,19) -63.346 -DE/DX = 0.0 ! ! D13 D(2,1,11,5) 58.375 -DE/DX = 0.0 ! ! D14 D(7,1,11,5) 178.8943 -DE/DX = 0.0 ! ! D15 D(14,1,11,5) -60.2714 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 55.5609 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -63.5858 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) 173.8236 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -64.4934 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 176.3599 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 53.7693 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 172.4215 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) 53.2747 -DE/DX = 0.0 ! ! D24 D(15,2,3,16) -69.3158 -DE/DX = 0.0 ! ! D25 D(1,2,8,20) 173.1993 -DE/DX = 0.0 ! ! D26 D(3,2,8,20) -67.0474 -DE/DX = 0.0 ! ! D27 D(15,2,8,20) 55.2229 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.8518 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 176.6566 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) 59.2133 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) 66.513 -DE/DX = 0.0 ! ! D32 D(9,3,4,10) -61.9786 -DE/DX = 0.0 ! ! D33 D(9,3,4,17) -179.4219 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -174.3198 -DE/DX = 0.0 ! ! D35 D(16,3,4,10) 57.1886 -DE/DX = 0.0 ! ! D36 D(16,3,4,17) -60.2547 -DE/DX = 0.0 ! ! D37 D(2,3,9,21) -65.8797 -DE/DX = 0.0 ! ! D38 D(4,3,9,21) 173.827 -DE/DX = 0.0 ! ! D39 D(16,3,9,21) 56.3348 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -76.0976 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 53.9496 -DE/DX = 0.0 ! ! D42 D(3,4,5,18) 168.8807 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) 52.4581 -DE/DX = 0.0 ! ! D44 D(10,4,5,11) -177.4947 -DE/DX = 0.0 ! ! D45 D(10,4,5,18) -62.5636 -DE/DX = 0.0 ! ! D46 D(17,4,5,6) 169.4108 -DE/DX = 0.0 ! ! D47 D(17,4,5,11) -60.542 -DE/DX = 0.0 ! ! D48 D(17,4,5,18) 54.3891 -DE/DX = 0.0 ! ! D49 D(3,4,10,22) 77.6773 -DE/DX = 0.0 ! ! D50 D(5,4,10,22) -49.2453 -DE/DX = 0.0 ! ! D51 D(17,4,10,22) -165.3389 -DE/DX = 0.0 ! ! D52 D(4,5,6,12) 140.5453 -DE/DX = 0.0 ! ! D53 D(4,5,6,13) -43.0759 -DE/DX = 0.0 ! ! D54 D(11,5,6,12) 12.4089 -DE/DX = 0.0 ! ! D55 D(11,5,6,13) -171.2123 -DE/DX = 0.0 ! ! D56 D(18,5,6,12) -103.0119 -DE/DX = 0.0 ! ! D57 D(18,5,6,13) 73.3669 -DE/DX = 0.0 ! ! D58 D(4,5,11,1) -56.0843 -DE/DX = 0.0 ! ! D59 D(6,5,11,1) 73.1376 -DE/DX = 0.0 ! ! D60 D(18,5,11,1) -171.9525 -DE/DX = 0.0 ! ! D61 D(5,6,12,23) 178.1594 -DE/DX = 0.0 ! ! D62 D(13,6,12,23) 1.7176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530701 0.000000 3 C 2.499373 1.545993 0.000000 4 C 2.886988 2.518617 1.535037 0.000000 5 C 2.405205 2.922303 2.536579 1.555007 0.000000 6 C 3.108259 3.797616 3.210440 2.574537 1.532856 7 O 1.387789 2.387050 3.725658 4.136792 3.579180 8 O 2.403179 1.417184 2.443488 2.966877 3.510673 9 O 2.946913 2.456171 1.426622 2.392749 2.948503 10 O 4.213643 3.790474 2.459905 1.405418 2.475272 11 O 1.434157 2.456452 2.880255 2.446181 1.415038 12 O 3.086899 4.179807 4.007076 3.673448 2.414636 13 O 4.183202 4.609454 3.664103 2.982003 2.430077 14 H 1.100128 2.141163 2.722879 3.254042 2.658777 15 H 2.135760 1.104128 2.181047 3.474737 3.888867 16 H 3.459482 2.180860 1.101845 2.145943 3.477261 17 H 3.196910 2.690122 2.120063 1.093615 2.128437 18 H 3.302092 3.845027 3.457058 2.151851 1.096442 19 H 1.909687 3.222549 4.401560 4.609651 3.735854 20 H 3.240827 1.945971 2.652803 3.368417 4.222912 21 H 3.342457 2.668543 1.963969 3.241691 3.842631 22 H 4.346407 4.119759 2.754365 1.929933 2.546791 23 H 3.960059 4.966838 4.646895 4.363846 3.233682 6 7 8 9 10 6 C 0.000000 7 O 4.318842 0.000000 8 O 4.740652 2.742893 0.000000 9 O 2.884593 4.239000 3.694554 0.000000 10 O 2.963992 5.512194 4.238321 2.874179 0.000000 11 O 2.480468 2.277984 2.908255 3.454710 3.696340 12 O 1.347255 4.023928 5.211675 3.536802 4.273780 13 O 1.216394 5.463116 5.571993 3.107116 2.782311 14 H 2.771728 2.064803 3.335811 2.591693 4.389545 15 H 4.516622 2.664991 2.086101 2.670846 4.620932 16 H 4.194238 4.545629 2.663477 2.084702 2.685510 17 H 3.466268 4.210184 2.568617 3.314033 2.018527 18 H 2.100808 4.284869 4.149873 3.963125 2.730663 19 H 4.303722 0.971062 3.617764 4.767356 5.937717 20 H 5.407016 3.598815 0.969814 3.925305 4.456987 21 H 3.761292 4.470186 3.934070 0.969781 3.725654 22 H 2.482538 5.708064 4.824108 2.667160 0.975817 23 H 1.865126 4.891733 6.084431 3.923829 4.739745 11 12 13 14 15 11 O 0.000000 12 O 2.678015 0.000000 13 O 3.615939 2.246188 0.000000 14 H 2.062543 2.491679 3.776849 0.000000 15 H 3.375896 4.729390 5.272383 2.403891 0.000000 16 H 3.860812 5.078222 4.469447 3.749512 2.576412 17 H 2.649905 4.482424 3.956594 3.856996 3.726133 18 H 2.011397 2.964450 2.781465 3.657269 4.875364 19 H 2.389000 3.763033 5.500301 2.314984 3.542658 20 H 3.808231 5.977917 6.109961 4.055034 2.297605 21 H 4.144514 4.226022 3.976433 2.915311 2.473674 22 H 3.870600 3.794096 1.988819 4.281847 4.854151 23 H 3.646522 0.976655 2.262268 3.215813 5.416946 16 17 18 19 20 16 H 0.000000 17 H 2.420259 0.000000 18 H 4.264027 2.376898 0.000000 19 H 5.316742 4.740287 4.321489 0.000000 20 H 2.463709 2.926497 4.862547 4.516373 0.000000 21 H 2.313647 4.048420 4.885490 5.072596 4.021744 22 H 3.150053 2.809744 2.890576 6.043649 5.107228 23 H 5.672575 5.261722 3.718748 4.606043 6.802414 21 22 23 21 H 0.000000 22 H 3.548730 0.000000 23 H 4.548955 4.090921 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301064 0.927159 0.221132 2 6 0 1.700491 -0.522267 0.508652 3 6 0 0.418096 -1.382041 0.588314 4 6 0 -0.394337 -1.218714 -0.703822 5 6 0 -0.685556 0.284884 -0.972950 6 6 0 -1.792073 0.849959 -0.075199 7 8 0 2.440728 1.699258 0.045100 8 8 0 2.557486 -0.981769 -0.522284 9 8 0 -0.411295 -0.978909 1.676820 10 8 0 -1.543983 -2.025885 -0.748414 11 8 0 0.513001 1.037077 -0.972049 12 8 0 -1.550472 2.100860 0.362946 13 8 0 -2.828929 0.263898 0.171945 14 1 0 0.695566 1.283939 1.067513 15 1 0 2.214852 -0.531456 1.485609 16 1 0 0.688192 -2.445940 0.684385 17 1 0 0.257876 -1.543070 -1.519545 18 1 0 -1.083712 0.361365 -1.991678 19 1 0 2.140484 2.595361 -0.178093 20 1 0 2.883729 -1.858555 -0.266647 21 1 0 0.053672 -1.168954 2.506377 22 1 0 -2.216016 -1.593492 -0.188390 23 1 0 -2.333037 2.350675 0.891189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1376417 0.7612944 0.5803337 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21177 -19.16779 -19.16164 -19.15705 -19.15578 Alpha occ. eigenvalues -- -19.15397 -19.13499 -10.33420 -10.28761 -10.26039 Alpha occ. eigenvalues -- -10.24795 -10.24711 -10.24237 -1.12230 -1.07650 Alpha occ. eigenvalues -- -1.04472 -1.03047 -1.02803 -1.01407 -1.00631 Alpha occ. eigenvalues -- -0.78114 -0.76795 -0.69533 -0.64091 -0.63040 Alpha occ. eigenvalues -- -0.58508 -0.55023 -0.54502 -0.53163 -0.51033 Alpha occ. eigenvalues -- -0.49904 -0.48431 -0.48228 -0.45622 -0.44043 Alpha occ. eigenvalues -- -0.43531 -0.42126 -0.41239 -0.40337 -0.38746 Alpha occ. eigenvalues -- -0.36592 -0.35632 -0.34439 -0.32983 -0.32481 Alpha occ. eigenvalues -- -0.31071 -0.30664 -0.28565 -0.28351 -0.25876 Alpha occ. eigenvalues -- -0.24723 Alpha virt. eigenvalues -- -0.00402 0.04742 0.05403 0.06505 0.08755 Alpha virt. eigenvalues -- 0.11392 0.11892 0.14607 0.15252 0.16017 Alpha virt. eigenvalues -- 0.17403 0.17740 0.18926 0.20305 0.20665 Alpha virt. eigenvalues -- 0.22578 0.24531 0.25293 0.26628 0.29402 Alpha virt. eigenvalues -- 0.30471 0.32171 0.34686 0.40475 0.50692 Alpha virt. eigenvalues -- 0.52489 0.54967 0.55974 0.57324 0.57836 Alpha virt. eigenvalues -- 0.58228 0.61123 0.62333 0.63605 0.63919 Alpha virt. eigenvalues -- 0.66159 0.67799 0.69297 0.70625 0.72337 Alpha virt. eigenvalues -- 0.74107 0.76501 0.78168 0.79814 0.81913 Alpha virt. eigenvalues -- 0.82628 0.84136 0.84974 0.85326 0.86556 Alpha virt. eigenvalues -- 0.87186 0.88674 0.90288 0.90980 0.93337 Alpha virt. eigenvalues -- 0.96149 0.96432 0.97521 0.99548 1.00730 Alpha virt. eigenvalues -- 1.00903 1.02978 1.04575 1.08429 1.09662 Alpha virt. eigenvalues -- 1.10994 1.12921 1.15299 1.15697 1.18918 Alpha virt. eigenvalues -- 1.20671 1.22973 1.26779 1.29122 1.30891 Alpha virt. eigenvalues -- 1.33208 1.36842 1.38315 1.42070 1.42991 Alpha virt. eigenvalues -- 1.45240 1.49298 1.49720 1.51543 1.56010 Alpha virt. eigenvalues -- 1.56591 1.61109 1.62082 1.65181 1.67436 Alpha virt. eigenvalues -- 1.69394 1.70367 1.74019 1.74719 1.75875 Alpha virt. eigenvalues -- 1.76886 1.77676 1.78619 1.80355 1.81005 Alpha virt. eigenvalues -- 1.82402 1.84251 1.84938 1.89498 1.93002 Alpha virt. eigenvalues -- 1.93384 1.94687 1.96888 1.99008 2.02194 Alpha virt. eigenvalues -- 2.03816 2.05697 2.07292 2.10206 2.12423 Alpha virt. eigenvalues -- 2.13490 2.15855 2.16949 2.18106 2.21997 Alpha virt. eigenvalues -- 2.23805 2.29842 2.31529 2.32140 2.36681 Alpha virt. eigenvalues -- 2.38205 2.39592 2.43902 2.44935 2.47731 Alpha virt. eigenvalues -- 2.51269 2.53191 2.54136 2.56881 2.59031 Alpha virt. eigenvalues -- 2.60971 2.62706 2.68701 2.72428 2.74446 Alpha virt. eigenvalues -- 2.78125 2.82806 2.84585 2.87197 2.93481 Alpha virt. eigenvalues -- 2.95670 2.95853 3.01443 3.02169 3.08809 Alpha virt. eigenvalues -- 3.12507 3.71624 3.80958 3.86304 3.91242 Alpha virt. eigenvalues -- 3.93202 4.18911 4.24670 4.29639 4.34475 Alpha virt. eigenvalues -- 4.47679 4.64858 4.67701 4.78401 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.372598 2 C 0.081347 3 C 0.069118 4 C 0.125544 5 C 0.020192 6 C 0.598830 7 O -0.613528 8 O -0.605584 9 O -0.631505 10 O -0.644463 11 O -0.498405 12 O -0.556232 13 O -0.486261 14 H 0.125185 15 H 0.118155 16 H 0.124434 17 H 0.166616 18 H 0.194374 19 H 0.404021 20 H 0.396419 21 H 0.399954 22 H 0.426103 23 H 0.413089 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.497783 2 C 0.199502 3 C 0.193552 4 C 0.292160 5 C 0.214565 6 C 0.598830 7 O -0.209506 8 O -0.209165 9 O -0.231551 10 O -0.218360 11 O -0.498405 12 O -0.143144 13 O -0.486261 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2065.9715 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7310 Y= 0.7859 Z= 3.1594 Tot= 3.3367 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H10O7\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\polygalacturonic_acid_3885810\\0,1\C, -0.5196490665,-1.003792695,1.1505033308\C,1.010599452,-1.0409409813,1. 1481672834\C,1.5207200667,-0.3217828055,-0.121746802\C,0.9456194922,1. 1004117484,-0.1761514841\C,-0.6059778103,1.0601590498,-0.081429956\C,- 1.2740014352,0.6213347607,-1.3894154403\O,-0.9981361506,-1.5545545052, 2.33104104\O,1.4930076091,-0.4067098491,2.3201077373\O,1.1085762786,-1 .0026105267,-1.3057495199\O,1.4183454984,1.8545189152,-1.2638330185\O, -1.0212394973,0.3368508374,1.0616862388\O,-2.3329363031,-0.1925330021, -1.2122906795\O,-0.9351778043,1.0167545531,-2.4887139608\H,-0.87149675 53,-1.5618620839,0.2701383693\H,1.3112982283,-2.1029453873,1.119448738 \H,2.6190133583,-0.2401236869,-0.0878929523\H,1.2834122854,1.603137058 5,0.7344288806\H,-0.9485246954,2.0895188823,0.077518012\H,-1.965180064 9,-1.4692629564,2.3083812745\H,2.4535746211,-0.536365472,2.3523393146\ H,1.5447586265,-1.8683656556,-1.3319863174\H,0.9300421096,1.5516383108 ,-2.0525294522\H,-2.6802789522,-0.3714348541,-2.1073901575\\Version=IA 64L-G03RevC.02\State=1-A\HF=-761.174942\RMSD=6.277e-09\RMSF=6.996e-05\ Dipole=-0.0156837,-1.2761974,-0.3072356\PG=C01 [X(C6H10O7)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 33 minutes 0.8 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 20:14:31 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15316.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16952. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------------------- polygalacturonic_acid_3885810 ----------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.5196490665,-1.003792695,1.1505033308 C,0,1.010599452,-1.0409409813,1.1481672834 C,0,1.5207200667,-0.3217828055,-0.121746802 C,0,0.9456194922,1.1004117484,-0.1761514841 C,0,-0.6059778103,1.0601590498,-0.081429956 C,0,-1.2740014352,0.6213347607,-1.3894154403 O,0,-0.9981361506,-1.5545545052,2.33104104 O,0,1.4930076091,-0.4067098491,2.3201077373 O,0,1.1085762786,-1.0026105267,-1.3057495199 O,0,1.4183454984,1.8545189152,-1.2638330185 O,0,-1.0212394973,0.3368508374,1.0616862388 O,0,-2.3329363031,-0.1925330021,-1.2122906795 O,0,-0.9351778043,1.0167545531,-2.4887139608 H,0,-0.8714967553,-1.5618620839,0.2701383693 H,0,1.3112982283,-2.1029453873,1.119448738 H,0,2.6190133583,-0.2401236869,-0.0878929523 H,0,1.2834122854,1.6031370585,0.7344288806 H,0,-0.9485246954,2.0895188823,0.077518012 H,0,-1.9651800649,-1.4692629564,2.3083812745 H,0,2.4535746211,-0.536365472,2.3523393146 H,0,1.5447586265,-1.8683656556,-1.3319863174 H,0,0.9300421096,1.5516383108,-2.0525294522 H,0,-2.6802789522,-0.3714348541,-2.1073901575 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530701 0.000000 3 C 2.499373 1.545993 0.000000 4 C 2.886988 2.518617 1.535037 0.000000 5 C 2.405205 2.922303 2.536579 1.555007 0.000000 6 C 3.108259 3.797616 3.210440 2.574537 1.532856 7 O 1.387789 2.387050 3.725658 4.136792 3.579180 8 O 2.403179 1.417184 2.443488 2.966877 3.510673 9 O 2.946913 2.456171 1.426622 2.392749 2.948503 10 O 4.213643 3.790474 2.459905 1.405418 2.475272 11 O 1.434157 2.456452 2.880255 2.446181 1.415038 12 O 3.086899 4.179807 4.007076 3.673448 2.414636 13 O 4.183202 4.609454 3.664103 2.982003 2.430077 14 H 1.100128 2.141163 2.722879 3.254042 2.658777 15 H 2.135760 1.104128 2.181047 3.474737 3.888867 16 H 3.459482 2.180860 1.101845 2.145943 3.477261 17 H 3.196910 2.690122 2.120063 1.093615 2.128437 18 H 3.302092 3.845027 3.457058 2.151851 1.096442 19 H 1.909687 3.222549 4.401560 4.609651 3.735854 20 H 3.240827 1.945971 2.652803 3.368417 4.222912 21 H 3.342457 2.668543 1.963969 3.241691 3.842631 22 H 4.346407 4.119759 2.754365 1.929933 2.546791 23 H 3.960059 4.966838 4.646895 4.363846 3.233682 6 7 8 9 10 6 C 0.000000 7 O 4.318842 0.000000 8 O 4.740652 2.742893 0.000000 9 O 2.884593 4.239000 3.694554 0.000000 10 O 2.963992 5.512194 4.238321 2.874179 0.000000 11 O 2.480468 2.277984 2.908255 3.454710 3.696340 12 O 1.347255 4.023928 5.211675 3.536802 4.273780 13 O 1.216394 5.463116 5.571993 3.107116 2.782311 14 H 2.771728 2.064803 3.335811 2.591693 4.389545 15 H 4.516622 2.664991 2.086101 2.670846 4.620932 16 H 4.194238 4.545629 2.663477 2.084702 2.685510 17 H 3.466268 4.210184 2.568617 3.314033 2.018527 18 H 2.100808 4.284869 4.149873 3.963125 2.730663 19 H 4.303722 0.971062 3.617764 4.767356 5.937717 20 H 5.407016 3.598815 0.969814 3.925305 4.456987 21 H 3.761292 4.470186 3.934070 0.969781 3.725654 22 H 2.482538 5.708064 4.824108 2.667160 0.975817 23 H 1.865126 4.891733 6.084431 3.923829 4.739745 11 12 13 14 15 11 O 0.000000 12 O 2.678015 0.000000 13 O 3.615939 2.246188 0.000000 14 H 2.062543 2.491679 3.776849 0.000000 15 H 3.375896 4.729390 5.272383 2.403891 0.000000 16 H 3.860812 5.078222 4.469447 3.749512 2.576412 17 H 2.649905 4.482424 3.956594 3.856996 3.726133 18 H 2.011397 2.964450 2.781465 3.657269 4.875364 19 H 2.389000 3.763033 5.500301 2.314984 3.542658 20 H 3.808231 5.977917 6.109961 4.055034 2.297605 21 H 4.144514 4.226022 3.976433 2.915311 2.473674 22 H 3.870600 3.794096 1.988819 4.281847 4.854151 23 H 3.646522 0.976655 2.262268 3.215813 5.416946 16 17 18 19 20 16 H 0.000000 17 H 2.420259 0.000000 18 H 4.264027 2.376898 0.000000 19 H 5.316742 4.740287 4.321489 0.000000 20 H 2.463709 2.926497 4.862547 4.516373 0.000000 21 H 2.313647 4.048420 4.885490 5.072596 4.021744 22 H 3.150053 2.809744 2.890576 6.043649 5.107228 23 H 5.672575 5.261722 3.718748 4.606043 6.802414 21 22 23 21 H 0.000000 22 H 3.548730 0.000000 23 H 4.548955 4.090921 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301064 0.927159 0.221132 2 6 0 1.700491 -0.522267 0.508652 3 6 0 0.418096 -1.382041 0.588314 4 6 0 -0.394337 -1.218714 -0.703822 5 6 0 -0.685556 0.284884 -0.972950 6 6 0 -1.792073 0.849959 -0.075199 7 8 0 2.440728 1.699258 0.045100 8 8 0 2.557486 -0.981769 -0.522284 9 8 0 -0.411295 -0.978909 1.676820 10 8 0 -1.543983 -2.025885 -0.748414 11 8 0 0.513001 1.037077 -0.972049 12 8 0 -1.550472 2.100860 0.362946 13 8 0 -2.828929 0.263898 0.171945 14 1 0 0.695566 1.283939 1.067513 15 1 0 2.214852 -0.531456 1.485609 16 1 0 0.688192 -2.445940 0.684385 17 1 0 0.257876 -1.543070 -1.519545 18 1 0 -1.083712 0.361365 -1.991678 19 1 0 2.140484 2.595361 -0.178093 20 1 0 2.883729 -1.858555 -0.266647 21 1 0 0.053672 -1.168954 2.506377 22 1 0 -2.216016 -1.593492 -0.188390 23 1 0 -2.333037 2.350675 0.891189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1376417 0.7612944 0.5803337 167 basis functions, 255 primitive gaussians, 167 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 948.9019669986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -756.259444219 A.U. after 12 cycles Convg = 0.4718D-08 -V/T = 2.0075 S**2 = 0.0000 NROrb= 167 NOA= 51 NOB= 51 NVA= 116 NVB= 116 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 121.1008 Anisotropy = 28.0263 XX= 130.7800 YX= 14.0144 ZX= 13.0312 XY= 11.1056 YY= 111.2713 ZY= -3.5520 XZ= 6.7007 YZ= -5.5376 ZZ= 121.2510 Eigenvalues: 101.3143 122.2030 139.7850 2 C Isotropic = 138.2980 Anisotropy = 35.5380 XX= 142.5024 YX= -4.3270 ZX= -19.2791 XY= 0.9868 YY= 129.9712 ZY= 7.7233 XZ= -14.5525 YZ= 14.3372 ZZ= 142.4205 Eigenvalues: 120.0006 132.9035 161.9900 3 C Isotropic = 136.3545 Anisotropy = 33.4890 XX= 141.5592 YX= -8.0456 ZX= -21.4532 XY= 3.7945 YY= 127.9353 ZY= 10.0226 XZ= -8.3861 YZ= 13.5678 ZZ= 139.5691 Eigenvalues: 118.3684 132.0147 158.6806 4 C Isotropic = 144.6553 Anisotropy = 41.1727 XX= 157.6524 YX= 21.3204 ZX= 7.0743 XY= 16.9719 YY= 145.6547 ZY= -0.2759 XZ= -7.5993 YZ= -12.4277 ZZ= 130.6589 Eigenvalues: 125.9475 135.9147 172.1038 5 C Isotropic = 139.5550 Anisotropy = 40.3199 XX= 156.9032 YX= 12.3605 ZX= -4.8174 XY= 17.5239 YY= 143.0110 ZY= -2.2715 XZ= 3.9746 YZ= 3.7130 ZZ= 118.7507 Eigenvalues: 118.7036 133.5264 166.4349 6 C Isotropic = 47.4232 Anisotropy = 97.8616 XX= 70.8204 YX= -6.5271 ZX= 19.4637 XY= 25.7609 YY= 0.4445 ZY= -66.1171 XZ= 35.3855 YZ= -48.5795 ZZ= 71.0047 Eigenvalues: -36.1520 65.7573 112.6643 7 O Isotropic = 284.8214 Anisotropy = 64.7691 XX= 273.1269 YX= -8.2508 ZX= 34.2925 XY= 9.4450 YY= 286.4368 ZY= -21.7552 XZ= 16.1010 YZ= -38.6179 ZZ= 294.9007 Eigenvalues: 246.8427 279.6207 328.0008 8 O Isotropic = 311.4131 Anisotropy = 75.4687 XX= 298.1226 YX= -20.5324 ZX= 7.3118 XY= -26.5049 YY= 350.5762 ZY= 4.8040 XZ= 7.8501 YZ= -26.3747 ZZ= 285.5406 Eigenvalues: 281.9787 290.5351 361.7256 9 O Isotropic = 311.1260 Anisotropy = 75.9846 XX= 298.8572 YX= 4.8102 ZX= 41.2497 XY= -11.5943 YY= 293.2587 ZY= -23.0479 XZ= 22.5944 YZ= -7.9005 ZZ= 341.2619 Eigenvalues: 279.9338 291.6617 361.7824 10 O Isotropic = 324.2855 Anisotropy = 57.3552 XX= 308.6520 YX= -15.7849 ZX= 1.3764 XY= -14.9144 YY= 354.8157 ZY= 14.0439 XZ= -1.3915 YZ= 12.5670 ZZ= 309.3890 Eigenvalues: 301.2543 309.0800 362.5223 11 O Isotropic = 286.3131 Anisotropy = 42.5064 XX= 287.7984 YX= 27.5853 ZX= -10.6951 XY= 16.6129 YY= 279.9309 ZY= -16.2705 XZ= 5.8279 YZ= -18.9101 ZZ= 291.2099 Eigenvalues: 256.8177 287.4708 314.6507 12 O Isotropic = 154.5479 Anisotropy = 169.0242 XX= 38.1502 YX= 45.6378 ZX= 106.0352 XY= -57.6071 YY= 256.5212 ZY= 55.0898 XZ= 50.1289 YZ= 3.9834 ZZ= 168.9722 Eigenvalues: 0.4339 195.9791 267.2306 13 O Isotropic = -39.6989 Anisotropy = 503.9841 XX= -132.3656 YX= -137.5521 ZX= 155.7647 XY= -109.0629 YY= -147.2562 ZY= -148.8361 XZ= 119.6379 YZ= -158.4711 ZZ= 160.5251 Eigenvalues: -264.5428 -150.8443 296.2905 14 H Isotropic = 26.8766 Anisotropy = 3.3794 XX= 27.6141 YX= 0.5526 ZX= -1.6581 XY= 0.0141 YY= 26.3001 ZY= 0.8778 XZ= -1.1624 YZ= 3.1473 ZZ= 26.7156 Eigenvalues: 24.0877 27.4125 29.1295 15 H Isotropic = 28.7378 Anisotropy = 6.2931 XX= 28.7013 YX= -0.6631 ZX= 1.5718 XY= -0.9595 YY= 25.7353 ZY= 0.1331 XZ= 2.7649 YZ= -0.4316 ZZ= 31.7769 Eigenvalues: 25.4967 27.7835 32.9333 16 H Isotropic = 28.5853 Anisotropy = 7.6454 XX= 27.2986 YX= -3.7629 ZX= -0.5685 XY= -2.4084 YY= 32.1903 ZY= -0.3700 XZ= -1.3532 YZ= -0.4480 ZZ= 26.2669 Eigenvalues: 24.9687 27.1049 33.6822 17 H Isotropic = 27.5699 Anisotropy = 5.7990 XX= 29.1524 YX= 0.1211 ZX= -2.5362 XY= 0.6108 YY= 25.0114 ZY= 3.5191 XZ= -0.8492 YZ= 3.4763 ZZ= 28.5460 Eigenvalues: 22.6328 28.6411 31.4360 18 H Isotropic = 27.4048 Anisotropy = 8.0059 XX= 26.9107 YX= 1.0173 ZX= 3.3823 XY= 0.4999 YY= 24.1756 ZY= -1.1703 XZ= 2.6267 YZ= -1.1051 ZZ= 31.1282 Eigenvalues: 23.3946 26.0778 32.7421 19 H Isotropic = 31.1543 Anisotropy = 17.8950 XX= 27.8400 YX= 0.2444 ZX= 0.4284 XY= 1.2044 YY= 42.3194 ZY= -3.7495 XZ= 2.5079 YZ= -3.9654 ZZ= 23.3037 Eigenvalues: 22.1144 28.2643 43.0843 20 H Isotropic = 32.7936 Anisotropy = 19.8670 XX= 32.0256 YX= -8.9735 ZX= -1.6718 XY= -9.2991 YY= 39.9848 ZY= -2.1383 XZ= -0.8210 YZ= -2.2345 ZZ= 26.3703 Eigenvalues: 23.9304 28.4121 46.0382 21 H Isotropic = 32.7285 Anisotropy = 20.2696 XX= 28.9201 YX= -2.4327 ZX= 4.4290 XY= -2.0502 YY= 25.1587 ZY= -3.7800 XZ= 4.4662 YZ= -4.1560 ZZ= 44.1068 Eigenvalues: 23.9145 28.0294 46.2416 22 H Isotropic = 28.9267 Anisotropy = 19.7809 XX= 36.1124 YX= -2.7220 ZX= -7.8988 XY= -3.9784 YY= 27.6409 ZY= 6.5946 XZ= -8.2060 YZ= 4.8498 ZZ= 23.0267 Eigenvalues: 17.5971 27.0690 42.1140 23 H Isotropic = 26.3411 Anisotropy = 13.5278 XX= 25.0144 YX= -5.7294 ZX= -1.8572 XY= -8.1893 YY= 26.9802 ZY= 4.2768 XZ= -3.3991 YZ= 2.8338 ZZ= 27.0288 Eigenvalues: 18.9508 24.7129 35.3597 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17898 -19.13219 -19.12805 -19.12605 -19.11535 Alpha occ. eigenvalues -- -19.11395 -19.09464 -10.32315 -10.27646 -10.25032 Alpha occ. eigenvalues -- -10.23590 -10.23515 -10.23165 -1.16391 -1.11038 Alpha occ. eigenvalues -- -1.07463 -1.06752 -1.05488 -1.04254 -1.03437 Alpha occ. eigenvalues -- -0.80720 -0.79404 -0.71837 -0.66047 -0.64785 Alpha occ. eigenvalues -- -0.60032 -0.56331 -0.55908 -0.54991 -0.52149 Alpha occ. eigenvalues -- -0.50821 -0.49623 -0.49178 -0.46917 -0.45285 Alpha occ. eigenvalues -- -0.44421 -0.42703 -0.42080 -0.40592 -0.38293 Alpha occ. eigenvalues -- -0.36181 -0.35322 -0.33856 -0.33124 -0.32035 Alpha occ. eigenvalues -- -0.31154 -0.30434 -0.28384 -0.28028 -0.25453 Alpha occ. eigenvalues -- -0.24529 Alpha virt. eigenvalues -- 0.01053 0.08447 0.08570 0.10597 0.13271 Alpha virt. eigenvalues -- 0.14162 0.15066 0.17905 0.18781 0.19691 Alpha virt. eigenvalues -- 0.20595 0.21338 0.22323 0.22718 0.23953 Alpha virt. eigenvalues -- 0.24981 0.27675 0.28434 0.29472 0.33183 Alpha virt. eigenvalues -- 0.33727 0.35605 0.38281 0.47861 0.66852 Alpha virt. eigenvalues -- 0.70951 0.73354 0.74778 0.75164 0.75813 Alpha virt. eigenvalues -- 0.77024 0.78194 0.78757 0.80534 0.82636 Alpha virt. eigenvalues -- 0.84507 0.86841 0.87596 0.93206 0.94112 Alpha virt. eigenvalues -- 0.96508 1.00247 1.01162 1.03641 1.04741 Alpha virt. eigenvalues -- 1.05145 1.06831 1.08634 1.09808 1.16770 Alpha virt. eigenvalues -- 1.23216 1.27006 1.35610 1.44295 1.47259 Alpha virt. eigenvalues -- 1.52873 1.53972 1.54783 1.57251 1.58952 Alpha virt. eigenvalues -- 1.59145 1.60875 1.61596 1.62753 1.64990 Alpha virt. eigenvalues -- 1.67666 1.67833 1.68666 1.71127 1.74502 Alpha virt. eigenvalues -- 1.74782 1.78562 1.84296 1.84901 1.96360 Alpha virt. eigenvalues -- 1.99433 2.03349 2.05605 2.06518 2.09151 Alpha virt. eigenvalues -- 2.10599 2.10907 2.12649 2.13819 2.15503 Alpha virt. eigenvalues -- 2.18581 2.21690 2.24104 2.27316 2.31881 Alpha virt. eigenvalues -- 2.33069 2.37438 2.44492 2.45459 2.46675 Alpha virt. eigenvalues -- 2.47639 2.55254 2.56894 2.62489 2.64830 Alpha virt. eigenvalues -- 2.66963 2.70283 2.72398 2.75569 2.79912 Alpha virt. eigenvalues -- 2.81023 2.82261 2.84651 2.86114 3.12622 Alpha virt. eigenvalues -- 3.17863 3.30319 3.30541 3.40758 3.53093 Alpha virt. eigenvalues -- 3.61623 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.389503 2 C 0.020676 3 C 0.016213 4 C 0.094710 5 C -0.031766 6 C 0.683948 7 O -0.481908 8 O -0.454488 9 O -0.475603 10 O -0.487770 11 O -0.529202 12 O -0.463286 13 O -0.514647 14 H 0.139054 15 H 0.146609 16 H 0.159086 17 H 0.205360 18 H 0.243792 19 H 0.268048 20 H 0.256447 21 H 0.263198 22 H 0.265575 23 H 0.286451 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.528557 2 C 0.167285 3 C 0.175299 4 C 0.300070 5 C 0.212026 6 C 0.683948 7 O -0.213860 8 O -0.198041 9 O -0.212405 10 O -0.222195 11 O -0.529202 12 O -0.176835 13 O -0.514647 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2065.3727 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5070 Y= 0.7103 Z= 3.3979 Tot= 3.5082 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H10O7\MILO\17-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\polygalacturonic_acid_ 3885810\\0,1\C,0,-0.5196490665,-1.003792695,1.1505033308\C,0,1.0105994 52,-1.0409409813,1.1481672834\C,0,1.5207200667,-0.3217828055,-0.121746 802\C,0,0.9456194922,1.1004117484,-0.1761514841\C,0,-0.6059778103,1.06 01590498,-0.081429956\C,0,-1.2740014352,0.6213347607,-1.3894154403\O,0 ,-0.9981361506,-1.5545545052,2.33104104\O,0,1.4930076091,-0.4067098491 ,2.3201077373\O,0,1.1085762786,-1.0026105267,-1.3057495199\O,0,1.41834 54984,1.8545189152,-1.2638330185\O,0,-1.0212394973,0.3368508374,1.0616 862388\O,0,-2.3329363031,-0.1925330021,-1.2122906795\O,0,-0.9351778043 ,1.0167545531,-2.4887139608\H,0,-0.8714967553,-1.5618620839,0.27013836 93\H,0,1.3112982283,-2.1029453873,1.119448738\H,0,2.6190133583,-0.2401 236869,-0.0878929523\H,0,1.2834122854,1.6031370585,0.7344288806\H,0,-0 .9485246954,2.0895188823,0.077518012\H,0,-1.9651800649,-1.4692629564,2 .3083812745\H,0,2.4535746211,-0.536365472,2.3523393146\H,0,1.544758626 5,-1.8683656556,-1.3319863174\H,0,0.9300421096,1.5516383108,-2.0525294 522\H,0,-2.6802789522,-0.3714348541,-2.1073901575\\Version=IA64L-G03Re vC.02\State=1-A\HF=-756.2594442\RMSD=4.718e-09\Dipole=0.0060772,-1.310 5389,-0.4329764\PG=C01 [X(C6H10O7)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 20:16:37 2007.