Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5937.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5938. 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 16-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) --------------------------------- ------------------ itaconic_acid_3773 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6303 -0.2303 -0.0039 C 1.1771 -1.4993 -0.0106 C -1.6312 1.1207 -0.0077 C -0.8451 -0.1071 0.0303 O 2.3781 -1.7423 -0.0171 C 1.4611 0.8332 -0.0178 O -2.8525 1.0441 -0.0132 O 0.5052 -2.5284 -0.0099 O -1.1904 2.2615 -0.0242 H -1.2358 -0.7055 -0.8006 H -1.1644 -0.5954 0.9563 H 1.1531 1.7695 -0.0117 H 2.4506 0.7401 -0.0313 H 0.8922 -3.3206 -0.0132 H -1.7282 2.9597 -0.0256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 estimate D2E/DX2 ! ! R2 R(1,4) 1.4809 estimate D2E/DX2 ! ! R3 R(1,6) 1.3496 estimate D2E/DX2 ! ! R4 R(2,5) 1.2254 estimate D2E/DX2 ! ! R5 R(2,8) 1.229 estimate D2E/DX2 ! ! R6 R(3,4) 1.4584 estimate D2E/DX2 ! ! R7 R(3,7) 1.2237 estimate D2E/DX2 ! ! R8 R(3,9) 1.2231 estimate D2E/DX2 ! ! R9 R(4,10) 1.096 estimate D2E/DX2 ! ! R10 R(4,11) 1.0945 estimate D2E/DX2 ! ! R11 R(6,12) 0.9857 estimate D2E/DX2 ! ! R12 R(6,13) 0.994 estimate D2E/DX2 ! ! R13 R(8,14) 0.8817 estimate D2E/DX2 ! ! R14 R(9,15) 0.8813 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.0828 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.6872 estimate D2E/DX2 ! ! A3 A(4,1,6) 123.2278 estimate D2E/DX2 ! ! A4 A(1,2,5) 124.7498 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.5481 estimate D2E/DX2 ! ! A6 A(5,2,8) 111.7021 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.0371 estimate D2E/DX2 ! ! A8 A(4,3,9) 126.2511 estimate D2E/DX2 ! ! A9 A(7,3,9) 114.7087 estimate D2E/DX2 ! ! A10 A(1,4,3) 127.3328 estimate D2E/DX2 ! ! A11 A(1,4,10) 106.9915 estimate D2E/DX2 ! ! A12 A(1,4,11) 105.8472 estimate D2E/DX2 ! ! A13 A(3,4,10) 104.3454 estimate D2E/DX2 ! ! A14 A(3,4,11) 103.9103 estimate D2E/DX2 ! ! A15 A(10,4,11) 107.0882 estimate D2E/DX2 ! ! A16 A(1,6,12) 123.7872 estimate D2E/DX2 ! ! A17 A(1,6,13) 122.6259 estimate D2E/DX2 ! ! A18 A(12,6,13) 113.5863 estimate D2E/DX2 ! ! A19 A(2,8,14) 120.823 estimate D2E/DX2 ! ! A20 A(3,9,15) 121.2661 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -178.8255 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 1.1283 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 0.6475 estimate D2E/DX2 ! ! D4 D(6,1,2,8) -179.3986 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -177.5025 estimate D2E/DX2 ! ! D6 D(2,1,4,10) -53.5237 estimate D2E/DX2 ! ! D7 D(2,1,4,11) 60.4386 estimate D2E/DX2 ! ! D8 D(6,1,4,3) 3.0501 estimate D2E/DX2 ! ! D9 D(6,1,4,10) 127.0289 estimate D2E/DX2 ! ! D10 D(6,1,4,11) -119.0088 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -179.8181 estimate D2E/DX2 ! ! D12 D(2,1,6,13) -0.0934 estimate D2E/DX2 ! ! D13 D(4,1,6,12) -0.3738 estimate D2E/DX2 ! ! D14 D(4,1,6,13) 179.3509 estimate D2E/DX2 ! ! D15 D(1,2,8,14) -179.9142 estimate D2E/DX2 ! ! D16 D(5,2,8,14) 0.0449 estimate D2E/DX2 ! ! D17 D(7,3,4,1) 177.7296 estimate D2E/DX2 ! ! D18 D(7,3,4,10) 52.6715 estimate D2E/DX2 ! ! D19 D(7,3,4,11) -59.4024 estimate D2E/DX2 ! ! D20 D(9,3,4,1) -2.9411 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -127.9992 estimate D2E/DX2 ! ! D22 D(9,3,4,11) 119.9268 estimate D2E/DX2 ! ! D23 D(4,3,9,15) -178.3524 estimate D2E/DX2 ! ! D24 D(7,3,9,15) 1.0021 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381809 0.000000 3 C 2.634312 3.840698 0.000000 4 C 1.480930 2.455440 1.458386 0.000000 5 O 2.311087 1.225354 4.926596 3.614574 0.000000 6 C 1.349613 2.349737 3.105653 2.490991 2.733878 7 O 3.708649 4.765141 1.223712 2.314478 5.926484 8 O 2.301510 1.229023 4.228492 2.772656 2.031197 9 O 3.086167 4.443969 1.223111 2.394257 5.363269 10 H 2.083957 2.660132 2.029788 1.095958 3.840456 11 H 2.067905 2.689712 2.022918 1.094470 3.848661 12 H 2.067022 3.268888 2.858896 2.741568 3.719327 13 H 2.062988 2.576265 4.099574 3.403407 2.483499 14 H 3.101392 1.843450 5.108104 3.653312 2.167705 15 H 3.967253 5.321999 1.841643 3.191904 6.242642 6 7 8 9 10 6 C 0.000000 7 O 4.318755 0.000000 8 O 3.494877 4.902746 0.000000 9 O 3.011733 2.060282 5.081182 0.000000 10 H 3.202131 2.508948 2.641827 3.067238 0.000000 11 H 3.143727 2.545107 2.730860 3.020585 1.761794 12 H 0.985677 4.070754 4.346461 2.394622 3.529140 13 H 0.993962 5.311837 3.803700 3.946085 4.033748 14 H 4.192579 5.750946 0.881681 5.957951 3.462244 15 H 3.833236 2.221200 5.925164 0.881314 3.778462 11 12 13 14 15 11 H 0.000000 12 H 3.449722 0.000000 13 H 3.978334 1.656368 0.000000 14 H 3.549119 5.096782 4.349508 0.000000 15 H 3.731050 3.117476 4.731704 6.805058 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593775 0.380716 0.006130 2 6 0 1.869390 -0.150418 -0.003863 3 6 0 -1.970639 -0.222032 -0.002269 4 6 0 -0.551795 -0.557398 0.033784 5 8 0 2.901181 0.510563 -0.005702 6 6 0 0.450727 1.722717 0.001212 7 8 0 -2.794671 -1.126634 -0.014022 8 8 0 2.102655 -1.357078 -0.011217 9 8 0 -2.447620 0.904205 -0.011308 10 1 0 -0.415980 -1.253465 -0.801780 11 1 0 -0.441662 -1.136506 0.955939 12 1 0 -0.421892 2.180989 0.010203 13 1 0 1.226306 2.344291 -0.007946 14 1 0 2.931776 -1.656900 -0.016352 15 1 0 -3.319673 1.031628 -0.012040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9632700 0.9214863 0.7511893 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9931434245 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -494.930060233 A.U. after 15 cycles Convg = 0.4967D-08 -V/T = 2.0051 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20816 -19.19353 -19.10932 -19.10139 -10.32105 Alpha occ. eigenvalues -- -10.30604 -10.21674 -10.21553 -10.19102 -1.17609 Alpha occ. eigenvalues -- -1.16613 -1.00319 -0.99214 -0.85319 -0.76357 Alpha occ. eigenvalues -- -0.72879 -0.69718 -0.62726 -0.53317 -0.51131 Alpha occ. eigenvalues -- -0.51032 -0.48596 -0.47951 -0.46365 -0.43712 Alpha occ. eigenvalues -- -0.42715 -0.40065 -0.38202 -0.36057 -0.32024 Alpha occ. eigenvalues -- -0.30382 -0.26661 -0.26221 -0.24831 Alpha virt. eigenvalues -- -0.05556 0.01688 0.07838 0.09388 0.09864 Alpha virt. eigenvalues -- 0.11216 0.17556 0.18556 0.19107 0.23133 Alpha virt. eigenvalues -- 0.25182 0.31064 0.32074 0.32110 0.36893 Alpha virt. eigenvalues -- 0.41462 0.48698 0.49540 0.52525 0.55360 Alpha virt. eigenvalues -- 0.56701 0.59432 0.60861 0.61167 0.63389 Alpha virt. eigenvalues -- 0.65082 0.66015 0.67536 0.72214 0.78663 Alpha virt. eigenvalues -- 0.79155 0.80623 0.82164 0.83083 0.85301 Alpha virt. eigenvalues -- 0.90111 0.90296 0.90742 0.92077 0.94719 Alpha virt. eigenvalues -- 0.95404 0.96540 0.97421 1.00780 1.04367 Alpha virt. eigenvalues -- 1.05879 1.06686 1.08884 1.12019 1.13214 Alpha virt. eigenvalues -- 1.17319 1.26527 1.29367 1.31258 1.35020 Alpha virt. eigenvalues -- 1.37226 1.40398 1.42150 1.44235 1.56221 Alpha virt. eigenvalues -- 1.62545 1.62998 1.63331 1.67822 1.69685 Alpha virt. eigenvalues -- 1.72736 1.79403 1.81003 1.83468 1.83909 Alpha virt. eigenvalues -- 1.86263 1.86613 1.89885 1.91534 1.95840 Alpha virt. eigenvalues -- 1.97453 2.04588 2.07510 2.10746 2.11465 Alpha virt. eigenvalues -- 2.16509 2.19890 2.23066 2.27836 2.29068 Alpha virt. eigenvalues -- 2.32435 2.35385 2.38888 2.55388 2.56594 Alpha virt. eigenvalues -- 2.57562 2.60801 2.66848 2.69714 2.70059 Alpha virt. eigenvalues -- 2.80593 2.85476 2.89668 2.95996 2.98410 Alpha virt. eigenvalues -- 3.04994 3.16547 3.30393 3.30961 3.91147 Alpha virt. eigenvalues -- 3.91861 4.10304 4.19172 4.24769 4.31683 Alpha virt. eigenvalues -- 4.43656 4.45418 4.67775 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.124342 2 C 0.483839 3 C 0.538646 4 C -0.437405 5 O -0.523630 6 C -0.329519 7 O -0.507569 8 O -0.491508 9 O -0.475473 10 H 0.212680 11 H 0.212133 12 H 0.173479 13 H 0.186176 14 H 0.416712 15 H 0.417096 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124342 2 C 0.483839 3 C 0.538646 4 C -0.012592 5 O -0.523630 6 C 0.030137 7 O -0.507569 8 O -0.074796 9 O -0.058377 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1388.9031 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8465 Y= 0.7754 Z= 0.0792 Tot= 1.1507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.152123045 RMS 0.044662261 Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01018 0.01316 0.01881 0.01957 0.02329 Eigenvalues --- 0.02755 0.02755 0.02786 0.03852 0.03953 Eigenvalues --- 0.04032 0.06493 0.12234 0.14488 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22269 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.34133 0.34301 0.34463 0.37167 0.48766 Eigenvalues --- 0.48773 0.50298 0.55104 0.76406 0.76527 Eigenvalues --- 0.91495 0.93050 0.93757 0.940181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=7.624D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.452D-01. Angle between NR and scaled steps= 20.02 degrees. Angle between quadratic step and forces= 14.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04962546 RMS(Int)= 0.00116538 Iteration 2 RMS(Cart)= 0.00218092 RMS(Int)= 0.00002693 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00002686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61124 0.08063 0.00000 0.07807 0.07807 2.68931 R2 2.79855 0.02646 0.00000 0.02973 0.02973 2.82829 R3 2.55040 -0.00790 0.00000 -0.00721 -0.00721 2.54319 R4 2.31558 0.03992 0.00000 0.02705 0.02705 2.34263 R5 2.32252 0.15212 0.00000 0.10419 0.10419 2.42670 R6 2.75595 0.03407 0.00000 0.03716 0.03716 2.79311 R7 2.31248 0.02411 0.00000 0.01626 0.01626 2.32874 R8 2.31135 0.14957 0.00000 0.10070 0.10070 2.41204 R9 2.07106 0.00085 0.00000 0.00096 0.00096 2.07202 R10 2.06825 0.00328 0.00000 0.00369 0.00369 2.07194 R11 1.86266 0.09235 0.00000 0.08811 0.08811 1.95077 R12 1.87832 0.08343 0.00000 0.08078 0.08078 1.95910 R13 1.66613 0.11131 0.00000 0.08502 0.08502 1.75116 R14 1.66544 0.11414 0.00000 0.08710 0.08710 1.75254 A1 2.06093 -0.00378 0.00000 -0.00475 -0.00475 2.05618 A2 2.07148 -0.00366 0.00000 -0.00460 -0.00460 2.06688 A3 2.15073 0.00744 0.00000 0.00936 0.00936 2.16009 A4 2.17730 -0.01865 0.00000 -0.02345 -0.02345 2.15384 A5 2.15632 -0.05650 0.00000 -0.07105 -0.07105 2.08527 A6 1.94957 0.07515 0.00000 0.09451 0.09451 2.04407 A7 2.07759 -0.00934 0.00000 -0.01175 -0.01175 2.06584 A8 2.20350 -0.04839 0.00000 -0.06086 -0.06086 2.14264 A9 2.00204 0.05773 0.00000 0.07260 0.07260 2.07465 A10 2.22238 -0.02203 0.00000 -0.02848 -0.02841 2.19396 A11 1.86735 0.00964 0.00000 0.01312 0.01311 1.88046 A12 1.84738 0.01025 0.00000 0.01418 0.01418 1.86156 A13 1.82117 0.00503 0.00000 0.00609 0.00614 1.82731 A14 1.81358 0.00470 0.00000 0.00577 0.00585 1.81943 A15 1.86904 -0.00736 0.00000 -0.01070 -0.01079 1.85825 A16 2.16049 -0.00593 0.00000 -0.00841 -0.00841 2.15209 A17 2.14023 -0.00685 0.00000 -0.00972 -0.00972 2.13051 A18 1.98246 0.01278 0.00000 0.01812 0.01812 2.00058 A19 2.10876 -0.03620 0.00000 -0.05134 -0.05134 2.05742 A20 2.11649 -0.03562 0.00000 -0.05051 -0.05051 2.06598 D1 -3.12109 -0.00012 0.00000 -0.00020 -0.00020 -3.12129 D2 0.01969 -0.00008 0.00000 -0.00014 -0.00014 0.01955 D3 0.01130 0.00000 0.00000 -0.00000 -0.00000 0.01130 D4 -3.13110 0.00004 0.00000 0.00006 0.00006 -3.13104 D5 -3.09800 0.00034 0.00000 0.00059 0.00058 -3.09742 D6 -0.93416 -0.00051 0.00000 -0.00041 -0.00048 -0.93465 D7 1.05485 0.00015 0.00000 -0.00019 -0.00012 1.05473 D8 0.05323 0.00028 0.00000 0.00047 0.00046 0.05370 D9 2.21707 -0.00057 0.00000 -0.00054 -0.00060 2.21647 D10 -2.07710 0.00009 0.00000 -0.00032 -0.00024 -2.07734 D11 -3.13842 -0.00015 0.00000 -0.00027 -0.00027 -3.13869 D12 -0.00163 0.00009 0.00000 0.00016 0.00016 -0.00147 D13 -0.00652 -0.00009 0.00000 -0.00015 -0.00015 -0.00667 D14 3.13026 0.00016 0.00000 0.00028 0.00028 3.13054 D15 -3.14010 -0.00002 0.00000 -0.00005 -0.00005 -3.14014 D16 0.00078 -0.00002 0.00000 -0.00003 -0.00003 0.00075 D17 3.10197 -0.00060 0.00000 -0.00101 -0.00101 3.10096 D18 0.91929 -0.00215 0.00000 -0.00354 -0.00356 0.91573 D19 -1.03677 0.00228 0.00000 0.00377 0.00378 -1.03299 D20 -0.05133 -0.00034 0.00000 -0.00059 -0.00058 -0.05191 D21 -2.23401 -0.00189 0.00000 -0.00312 -0.00313 -2.23713 D22 2.09312 0.00254 0.00000 0.00419 0.00421 2.09732 D23 -3.11284 -0.00038 0.00000 -0.00072 -0.00071 -3.11355 D24 0.01749 -0.00049 0.00000 -0.00076 -0.00077 0.01672 Item Value Threshold Converged? Maximum Force 0.152123 0.002500 NO RMS Force 0.044662 0.001667 NO Maximum Displacement 0.133113 0.010000 NO RMS Displacement 0.049405 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423120 0.000000 3 C 2.647016 3.896598 0.000000 4 C 1.496664 2.500543 1.478050 0.000000 5 O 2.346206 1.239669 4.977538 3.663962 0.000000 6 C 1.345799 2.379010 3.108912 2.507998 2.750278 7 O 3.729913 4.828197 1.232319 2.331065 5.990046 8 O 2.339415 1.284156 4.236261 2.761075 2.153383 9 O 3.046173 4.452607 1.276399 2.419876 5.343459 10 H 2.107706 2.708676 2.051638 1.096465 3.901073 11 H 2.093574 2.740123 2.045571 1.096425 3.910484 12 H 2.098222 3.343436 2.842422 2.770838 3.782201 13 H 2.089854 2.600513 4.145566 3.456601 2.470363 14 H 3.175072 1.902832 5.161109 3.686951 2.300198 15 H 3.973244 5.376953 1.901125 3.251697 6.267825 6 7 8 9 10 6 C 0.000000 7 O 4.330597 0.000000 8 O 3.544430 4.902489 0.000000 9 O 2.929343 2.160238 5.079684 0.000000 10 H 3.224661 2.526443 2.620453 3.109981 0.000000 11 H 3.169168 2.562986 2.713461 3.061813 1.756719 12 H 1.032303 4.060494 4.424728 2.261058 3.564044 13 H 1.036710 5.366269 3.877866 3.899483 4.089823 14 H 4.277490 5.794900 0.926672 5.998911 3.484536 15 H 3.794368 2.327041 5.965777 0.927404 3.853479 11 12 13 14 15 11 H 0.000000 12 H 3.486810 0.000000 13 H 4.037827 1.741340 0.000000 14 H 3.574770 5.216622 4.447389 0.000000 15 H 3.804409 3.016605 4.722824 6.889325 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583797 0.382974 0.006759 2 6 0 1.906184 -0.142809 -0.004104 3 6 0 -1.989242 -0.238371 -0.002760 4 6 0 -0.553902 -0.589044 0.035470 5 8 0 2.922765 0.566652 -0.006587 6 6 0 0.425763 1.719451 0.001394 7 8 0 -2.815167 -1.152853 -0.016163 8 8 0 2.080301 -1.415087 -0.011039 9 8 0 -2.405584 0.968193 -0.010249 10 1 0 -0.416311 -1.289170 -0.797072 11 1 0 -0.443695 -1.174846 0.955709 12 1 0 -0.497507 2.181112 0.010987 13 1 0 1.233530 2.369199 -0.009026 14 1 0 2.950584 -1.733354 -0.016874 15 1 0 -3.320708 1.118608 -0.011969 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7424950 0.9189954 0.7412510 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0166151358 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.000784655 A.U. after 13 cycles Convg = 0.6500D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.065117352 RMS 0.020591608 Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.54D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01018 0.01316 0.01878 0.02000 0.02329 Eigenvalues --- 0.02755 0.02755 0.02825 0.03953 0.03980 Eigenvalues --- 0.04032 0.06500 0.12043 0.14391 0.15664 Eigenvalues --- 0.16000 0.16000 0.16009 0.22277 0.24513 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.28676 Eigenvalues --- 0.34133 0.34303 0.34471 0.37035 0.48322 Eigenvalues --- 0.49127 0.51800 0.55080 0.72813 0.76470 Eigenvalues --- 0.85252 0.92866 0.93492 1.022061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.83242 -0.83242 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.05422469 RMS(Int)= 0.00409093 Iteration 2 RMS(Cart)= 0.00672979 RMS(Int)= 0.00007844 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00007080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68931 0.04419 0.05956 0.03386 0.09342 2.78273 R2 2.82829 0.01681 0.02268 0.02631 0.04900 2.87728 R3 2.54319 -0.00537 -0.00550 -0.00616 -0.01165 2.53154 R4 2.34263 -0.00994 0.02064 -0.04795 -0.02732 2.31532 R5 2.42670 0.06270 0.07949 -0.00131 0.07818 2.50488 R6 2.79311 0.02273 0.02835 0.03650 0.06485 2.85796 R7 2.32874 -0.01008 0.01241 -0.03605 -0.02364 2.30510 R8 2.41204 0.06512 0.07682 0.00504 0.08186 2.49391 R9 2.07202 0.00004 0.00073 -0.00161 -0.00088 2.07114 R10 2.07194 0.00151 0.00282 0.00047 0.00329 2.07523 R11 1.95077 0.04096 0.06722 0.00552 0.07274 2.02351 R12 1.95910 0.03899 0.06163 0.01183 0.07346 2.03256 R13 1.75116 0.04678 0.06486 0.00021 0.06507 1.81622 R14 1.75254 0.04743 0.06645 -0.00098 0.06547 1.81801 A1 2.05618 -0.00555 -0.00362 -0.02623 -0.02985 2.02633 A2 2.06688 -0.00516 -0.00351 -0.02397 -0.02748 2.03940 A3 2.16009 0.01071 0.00714 0.05021 0.05735 2.21744 A4 2.15384 0.00124 -0.01789 0.06290 0.04501 2.19885 A5 2.08527 -0.03205 -0.05421 -0.05001 -0.10422 1.98105 A6 2.04407 0.03081 0.07210 -0.01289 0.05921 2.10329 A7 2.06584 0.00360 -0.00896 0.05154 0.04258 2.10842 A8 2.14264 -0.02672 -0.04643 -0.03790 -0.08433 2.05831 A9 2.07465 0.02312 0.05539 -0.01360 0.04179 2.11643 A10 2.19396 -0.01063 -0.02168 -0.00248 -0.02396 2.17000 A11 1.88046 0.00544 0.01000 0.01283 0.02278 1.90325 A12 1.86156 0.00618 0.01082 0.02572 0.03660 1.89816 A13 1.82731 0.00200 0.00469 -0.00671 -0.00188 1.82543 A14 1.81943 0.00192 0.00447 0.00150 0.00617 1.82560 A15 1.85825 -0.00512 -0.00823 -0.04080 -0.04927 1.80899 A16 2.15209 -0.00349 -0.00641 -0.00919 -0.01561 2.13648 A17 2.13051 -0.00579 -0.00741 -0.02906 -0.03648 2.09403 A18 2.00058 0.00928 0.01383 0.03827 0.05209 2.05267 A19 2.05742 -0.03154 -0.03916 -0.16359 -0.20276 1.85467 A20 2.06598 -0.03210 -0.03854 -0.17213 -0.21067 1.85531 D1 -3.12129 -0.00013 -0.00015 -0.00391 -0.00401 -3.12531 D2 0.01955 -0.00011 -0.00011 -0.00357 -0.00363 0.01592 D3 0.01130 0.00000 -0.00000 -0.00129 -0.00134 0.00996 D4 -3.13104 0.00002 0.00004 -0.00096 -0.00096 -3.13200 D5 -3.09742 0.00034 0.00045 0.00937 0.00984 -3.08758 D6 -0.93465 0.00000 -0.00037 0.01097 0.01045 -0.92420 D7 1.05473 -0.00034 -0.00009 -0.01750 -0.01741 1.03732 D8 0.05370 0.00030 0.00035 0.00705 0.00740 0.06109 D9 2.21647 -0.00004 -0.00046 0.00865 0.00800 2.22447 D10 -2.07734 -0.00038 -0.00019 -0.01981 -0.01985 -2.09719 D11 -3.13869 -0.00011 -0.00021 -0.00360 -0.00383 3.14067 D12 -0.00147 0.00011 0.00012 0.00301 0.00311 0.00164 D13 -0.00667 -0.00008 -0.00011 -0.00128 -0.00138 -0.00805 D14 3.13054 0.00014 0.00021 0.00534 0.00557 3.13611 D15 -3.14014 -0.00003 -0.00004 -0.00063 -0.00067 -3.14081 D16 0.00075 -0.00002 -0.00003 -0.00029 -0.00032 0.00043 D17 3.10096 -0.00057 -0.00077 -0.01585 -0.01658 3.08438 D18 0.91573 -0.00198 -0.00271 -0.02569 -0.02844 0.88729 D19 -1.03299 0.00217 0.00288 0.02117 0.02404 -1.00896 D20 -0.05191 -0.00041 -0.00044 -0.01175 -0.01215 -0.06406 D21 -2.23713 -0.00182 -0.00239 -0.02160 -0.02401 -2.26115 D22 2.09732 0.00232 0.00321 0.02526 0.02847 2.12579 D23 -3.11355 -0.00044 -0.00054 -0.01149 -0.01202 -3.12556 D24 0.01672 -0.00040 -0.00059 -0.00697 -0.00757 0.00915 Item Value Threshold Converged? Maximum Force 0.065117 0.002500 NO RMS Force 0.020592 0.001667 NO Maximum Displacement 0.152263 0.010000 NO RMS Displacement 0.056911 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472557 0.000000 3 C 2.683829 3.968317 0.000000 4 C 1.522592 2.541554 1.512368 0.000000 5 O 2.406192 1.225213 5.062599 3.708920 0.000000 6 C 1.339632 2.396857 3.188536 2.563356 2.804924 7 O 3.779352 4.919299 1.219808 2.380047 6.081659 8 O 2.341461 1.325525 4.182840 2.675467 2.215212 9 O 2.991684 4.448986 1.319720 2.428745 5.356269 10 H 2.146796 2.750023 2.079307 1.095998 3.935313 11 H 2.144655 2.792801 2.080976 1.098165 3.961977 12 H 2.116353 3.401180 2.926655 2.848013 3.875488 13 H 2.095586 2.570713 4.262130 3.523929 2.469594 14 H 3.150834 1.842376 5.143353 3.634828 2.220705 15 H 3.942774 5.389880 1.838462 3.222880 6.316578 6 7 8 9 10 6 C 0.000000 7 O 4.401862 0.000000 8 O 3.550238 4.868384 0.000000 9 O 2.902708 2.213695 4.995438 0.000000 10 H 3.284174 2.577249 2.520858 3.138706 0.000000 11 H 3.246419 2.620553 2.618948 3.096786 1.724859 12 H 1.070796 4.125060 4.450444 2.222543 3.648133 13 H 1.075586 5.472793 3.877387 3.927757 4.151899 14 H 4.232455 5.815504 0.961105 5.928141 3.433442 15 H 3.835512 2.226008 5.862552 0.962050 3.823889 11 12 13 14 15 11 H 0.000000 12 H 3.588191 0.000000 13 H 4.122235 1.836032 0.000000 14 H 3.525887 5.207981 4.359278 0.000000 15 H 3.788922 3.060478 4.833940 6.808900 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578804 0.411322 0.011104 2 6 0 1.944835 -0.138337 -0.004962 3 6 0 -2.021868 -0.251465 -0.001598 4 6 0 -0.552630 -0.607000 0.045235 5 8 0 2.982705 0.512700 -0.016119 6 6 0 0.463505 1.745950 0.001823 7 8 0 -2.874848 -1.122979 -0.030237 8 8 0 1.981563 -1.463353 -0.006233 9 8 0 -2.348786 1.027121 -0.002419 10 1 0 -0.415318 -1.321845 -0.774128 11 1 0 -0.445673 -1.223565 0.947662 12 1 0 -0.486438 2.240040 0.011233 13 1 0 1.345340 2.361463 -0.018089 14 1 0 2.911255 -1.706856 -0.016364 15 1 0 -3.310114 1.060034 -0.019851 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6355280 0.9124199 0.7326582 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6690707020 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.033046642 A.U. after 13 cycles Convg = 0.6668D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028346860 RMS 0.006613998 Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01018 0.01316 0.01866 0.02000 0.02329 Eigenvalues --- 0.02755 0.02755 0.02826 0.03953 0.04010 Eigenvalues --- 0.04031 0.06443 0.11971 0.14342 0.15802 Eigenvalues --- 0.16000 0.16006 0.16645 0.21980 0.24183 Eigenvalues --- 0.25000 0.25000 0.25000 0.25311 0.28852 Eigenvalues --- 0.34134 0.34303 0.34886 0.36718 0.45111 Eigenvalues --- 0.49130 0.51131 0.55080 0.66484 0.76467 Eigenvalues --- 0.83774 0.92861 0.93495 1.021581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.05923 0.14341 -0.20263 Cosine: 0.996 > 0.840 Length: 0.851 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02095088 RMS(Int)= 0.00020572 Iteration 2 RMS(Cart)= 0.00031042 RMS(Int)= 0.00003664 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003664 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78273 0.01436 0.02135 0.01535 0.03671 2.81944 R2 2.87728 -0.00234 0.00893 -0.01364 -0.00472 2.87257 R3 2.53154 -0.00040 -0.00215 0.00027 -0.00188 2.52966 R4 2.31532 -0.00890 0.00386 -0.01974 -0.01587 2.29944 R5 2.50488 0.02835 0.02574 0.01395 0.03969 2.54457 R6 2.85796 0.00338 0.01137 0.00249 0.01386 2.87182 R7 2.30510 -0.00709 0.00190 -0.01449 -0.01259 2.29251 R8 2.49391 0.02674 0.02525 0.01271 0.03797 2.53188 R9 2.07114 0.00030 0.00014 0.00047 0.00061 2.07175 R10 2.07523 0.00005 0.00094 -0.00092 0.00003 2.07526 R11 2.02351 0.00782 0.02216 -0.00428 0.01788 2.04139 R12 2.03256 0.00689 0.02072 -0.00373 0.01699 2.04956 R13 1.81622 0.01393 0.02108 0.00278 0.02386 1.84008 R14 1.81801 0.01432 0.02153 0.00277 0.02430 1.84231 A1 2.02633 -0.00023 -0.00273 -0.00176 -0.00449 2.02184 A2 2.03940 -0.00200 -0.00256 -0.00910 -0.01167 2.02773 A3 2.21744 0.00223 0.00529 0.01086 0.01615 2.23359 A4 2.19885 -0.00426 -0.00209 -0.00286 -0.00495 2.19390 A5 1.98105 -0.00165 -0.02057 0.01508 -0.00549 1.97556 A6 2.10329 0.00591 0.02266 -0.01222 0.01043 2.11372 A7 2.10842 0.00092 0.00014 0.01351 0.01364 2.12206 A8 2.05831 -0.00506 -0.01733 -0.00205 -0.01938 2.03893 A9 2.11643 0.00413 0.01719 -0.01149 0.00569 2.12212 A10 2.17000 -0.00511 -0.00718 -0.01352 -0.02058 2.14942 A11 1.90325 0.00143 0.00401 0.00109 0.00507 1.90832 A12 1.89816 0.00158 0.00504 0.00275 0.00785 1.90601 A13 1.82543 0.00187 0.00113 0.00658 0.00776 1.83319 A14 1.82560 0.00178 0.00155 0.00673 0.00843 1.83402 A15 1.80899 -0.00106 -0.00510 -0.00197 -0.00718 1.80181 A16 2.13648 0.00040 -0.00263 0.00627 0.00364 2.14011 A17 2.09403 -0.00247 -0.00413 -0.01401 -0.01814 2.07589 A18 2.05267 0.00206 0.00676 0.00775 0.01451 2.06718 A19 1.85467 0.00007 -0.02241 0.01171 -0.01070 1.84396 A20 1.85531 -0.00052 -0.02271 0.00649 -0.01623 1.83908 D1 -3.12531 -0.00007 -0.00028 -0.00312 -0.00339 -3.12870 D2 0.01592 -0.00010 -0.00024 -0.00413 -0.00437 0.01155 D3 0.00996 -0.00006 -0.00008 -0.00302 -0.00311 0.00685 D4 -3.13200 -0.00008 -0.00005 -0.00403 -0.00408 -3.13608 D5 -3.08758 -0.00003 0.00070 -0.00457 -0.00389 -3.09147 D6 -0.92420 -0.00021 0.00052 -0.00544 -0.00498 -0.92918 D7 1.03732 0.00008 -0.00106 -0.00580 -0.00676 1.03056 D8 0.06109 -0.00003 0.00053 -0.00460 -0.00409 0.05700 D9 2.22447 -0.00021 0.00035 -0.00546 -0.00518 2.21929 D10 -2.09719 0.00008 -0.00123 -0.00582 -0.00696 -2.10415 D11 3.14067 0.00007 -0.00028 0.00301 0.00273 -3.13979 D12 0.00164 -0.00000 0.00022 -0.00019 0.00003 0.00167 D13 -0.00805 0.00007 -0.00011 0.00306 0.00295 -0.00510 D14 3.13611 0.00000 0.00039 -0.00014 0.00025 3.13636 D15 -3.14081 0.00000 -0.00005 0.00019 0.00014 -3.14068 D16 0.00043 -0.00002 -0.00003 -0.00076 -0.00079 -0.00036 D17 3.08438 -0.00006 -0.00119 -0.00263 -0.00380 3.08058 D18 0.88729 0.00010 -0.00241 0.00002 -0.00238 0.88491 D19 -1.00896 -0.00006 0.00219 -0.00264 -0.00046 -1.00941 D20 -0.06406 -0.00016 -0.00084 -0.00875 -0.00958 -0.07364 D21 -2.26115 -0.00000 -0.00206 -0.00610 -0.00817 -2.26931 D22 2.12579 -0.00016 0.00254 -0.00876 -0.00624 2.11955 D23 -3.12556 -0.00021 -0.00086 -0.00353 -0.00441 -3.12997 D24 0.00915 -0.00032 -0.00060 -0.00958 -0.01016 -0.00101 Item Value Threshold Converged? Maximum Force 0.028347 0.002500 NO RMS Force 0.006614 0.001667 NO Maximum Displacement 0.054704 0.010000 NO RMS Displacement 0.021032 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491981 0.000000 3 C 2.673358 3.980411 0.000000 4 C 1.520097 2.552241 1.519703 0.000000 5 O 2.413608 1.216812 5.060771 3.709168 0.000000 6 C 1.338636 2.404227 3.182973 2.570376 2.800806 7 O 3.772498 4.940567 1.213145 2.390078 6.088302 8 O 2.370956 1.346528 4.203614 2.688070 2.233109 9 O 2.957947 4.438041 1.339812 2.437634 5.324120 10 H 2.148570 2.762092 2.091833 1.096322 3.937851 11 H 2.148262 2.802807 2.093797 1.098179 3.964963 12 H 2.125545 3.421902 2.929245 2.870836 3.880548 13 H 2.091250 2.551660 4.264138 3.527689 2.436403 14 H 3.187082 1.862456 5.176144 3.659316 2.240307 15 H 3.921498 5.392253 1.854192 3.238671 6.297450 6 7 8 9 10 6 C 0.000000 7 O 4.391653 0.000000 8 O 3.574326 4.901467 0.000000 9 O 2.860588 2.229266 5.006376 0.000000 10 H 3.290771 2.598864 2.533249 3.159180 0.000000 11 H 3.258692 2.642608 2.621164 3.112026 1.720243 12 H 1.080259 4.115650 4.488122 2.178300 3.670014 13 H 1.084578 5.470011 3.879580 3.898660 4.152109 14 H 4.259711 5.864055 0.973730 5.946309 3.459525 15 H 3.804994 2.235655 5.885830 0.974908 3.850319 11 12 13 14 15 11 H 0.000000 12 H 3.616262 0.000000 13 H 4.128229 1.859904 0.000000 14 H 3.542729 5.249193 4.358408 0.000000 15 H 3.813638 3.022697 4.816412 6.840940 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561615 0.409298 0.008600 2 6 0 1.953157 -0.128692 -0.005018 3 6 0 -2.024865 -0.266585 -0.003576 4 6 0 -0.549391 -0.627628 0.042465 5 8 0 2.971690 0.536913 -0.018852 6 6 0 0.443769 1.742685 -0.003177 7 8 0 -2.886939 -1.119446 -0.037880 8 8 0 2.001508 -1.474338 0.001013 9 8 0 -2.328691 1.038246 0.010614 10 1 0 -0.405426 -1.340874 -0.777581 11 1 0 -0.435396 -1.250066 0.940002 12 1 0 -0.513721 2.242761 0.006528 13 1 0 1.342918 2.348856 -0.023135 14 1 0 2.947907 -1.703241 -0.008060 15 1 0 -3.302546 1.077095 -0.012679 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5976601 0.9123416 0.7310531 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.4145103109 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.035827736 A.U. after 12 cycles Convg = 0.6563D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010522357 RMS 0.002225757 Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.01D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01017 0.01314 0.01860 0.01997 0.02328 Eigenvalues --- 0.02755 0.02756 0.02833 0.03953 0.04030 Eigenvalues --- 0.04101 0.06442 0.11829 0.14268 0.15622 Eigenvalues --- 0.16004 0.16014 0.16831 0.21735 0.22937 Eigenvalues --- 0.24999 0.25000 0.25275 0.25656 0.28726 Eigenvalues --- 0.34133 0.34303 0.34905 0.36740 0.43664 Eigenvalues --- 0.49170 0.52056 0.55097 0.62887 0.76469 Eigenvalues --- 0.82432 0.92883 0.93495 1.019901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.09492 -0.08309 0.04415 -0.05597 Cosine: 0.995 > 0.710 Length: 0.783 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02104697 RMS(Int)= 0.00012011 Iteration 2 RMS(Cart)= 0.00020042 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81944 0.00368 0.00896 0.00361 0.01257 2.83201 R2 2.87257 -0.00092 0.00180 -0.00408 -0.00228 2.87029 R3 2.52966 0.00033 -0.00072 0.00089 0.00017 2.52982 R4 2.29944 -0.00146 -0.00032 -0.00411 -0.00442 2.29502 R5 2.54457 0.01038 0.01052 0.00670 0.01722 2.56179 R6 2.87182 0.00046 0.00416 -0.00042 0.00374 2.87556 R7 2.29251 -0.00121 -0.00056 -0.00301 -0.00358 2.28894 R8 2.53188 0.01052 0.01021 0.00703 0.01723 2.54911 R9 2.07175 0.00019 0.00010 0.00047 0.00057 2.07232 R10 2.07526 0.00001 0.00025 -0.00022 0.00003 2.07528 R11 2.04139 0.00006 0.00749 -0.00540 0.00208 2.04348 R12 2.04956 0.00048 0.00700 -0.00387 0.00313 2.05269 R13 1.84008 0.00160 0.00779 -0.00234 0.00545 1.84553 R14 1.84231 0.00203 0.00796 -0.00188 0.00607 1.84838 A1 2.02184 -0.00151 -0.00104 -0.00689 -0.00794 2.01390 A2 2.02773 -0.00169 -0.00169 -0.00742 -0.00911 2.01862 A3 2.23359 0.00320 0.00274 0.01432 0.01706 2.25065 A4 2.19390 -0.00068 -0.00125 0.00182 0.00057 2.19447 A5 1.97556 -0.00273 -0.00573 -0.00653 -0.01226 1.96330 A6 2.11372 0.00340 0.00698 0.00471 0.01169 2.12542 A7 2.12206 -0.00051 0.00114 0.00042 0.00156 2.12362 A8 2.03893 -0.00029 -0.00624 0.00391 -0.00234 2.03659 A9 2.12212 0.00080 0.00510 -0.00426 0.00083 2.12295 A10 2.14942 0.00211 -0.00383 0.01409 0.01029 2.15971 A11 1.90832 -0.00064 0.00148 -0.00471 -0.00323 1.90509 A12 1.90601 -0.00054 0.00197 -0.00363 -0.00165 1.90436 A13 1.83319 -0.00069 0.00106 -0.00415 -0.00308 1.83012 A14 1.83402 -0.00074 0.00120 -0.00410 -0.00287 1.83116 A15 1.80181 0.00026 -0.00187 0.00068 -0.00123 1.80058 A16 2.14011 0.00035 -0.00031 0.00313 0.00282 2.14293 A17 2.07589 -0.00062 -0.00270 -0.00336 -0.00606 2.06983 A18 2.06718 0.00027 0.00301 0.00024 0.00324 2.07043 A19 1.84396 0.00037 -0.00629 0.00405 -0.00224 1.84173 A20 1.83908 0.00075 -0.00686 0.00638 -0.00048 1.83861 D1 -3.12870 -0.00010 -0.00038 -0.00412 -0.00449 -3.13319 D2 0.01155 -0.00007 -0.00047 -0.00292 -0.00337 0.00818 D3 0.00685 -0.00006 -0.00031 -0.00291 -0.00323 0.00362 D4 -3.13608 -0.00003 -0.00040 -0.00170 -0.00211 -3.13819 D5 -3.09147 -0.00003 -0.00022 -0.00388 -0.00410 -3.09557 D6 -0.92918 0.00011 -0.00038 -0.00267 -0.00307 -0.93225 D7 1.03056 -0.00020 -0.00085 -0.00622 -0.00705 1.02351 D8 0.05700 -0.00005 -0.00027 -0.00516 -0.00544 0.05157 D9 2.21929 0.00009 -0.00043 -0.00395 -0.00441 2.21488 D10 -2.10415 -0.00021 -0.00091 -0.00750 -0.00838 -2.11254 D11 -3.13979 -0.00001 0.00020 -0.00081 -0.00062 -3.14041 D12 0.00167 0.00003 0.00005 0.00084 0.00089 0.00255 D13 -0.00510 0.00001 0.00026 0.00047 0.00073 -0.00437 D14 3.13636 0.00005 0.00011 0.00212 0.00223 3.13859 D15 -3.14068 -0.00001 0.00000 -0.00056 -0.00056 -3.14124 D16 -0.00036 0.00001 -0.00008 0.00058 0.00050 0.00014 D17 3.08058 -0.00020 -0.00061 -0.01285 -0.01347 3.06712 D18 0.88491 -0.00028 -0.00076 -0.01323 -0.01400 0.87091 D19 -1.00941 -0.00003 0.00045 -0.01089 -0.01044 -1.01986 D20 -0.07364 -0.00008 -0.00109 -0.00640 -0.00748 -0.08112 D21 -2.26931 -0.00016 -0.00123 -0.00678 -0.00802 -2.27733 D22 2.11955 0.00009 -0.00002 -0.00444 -0.00446 2.11509 D23 -3.12997 -0.00012 -0.00060 -0.00473 -0.00533 -3.13530 D24 -0.00101 -0.00001 -0.00110 0.00175 0.00065 -0.00035 Item Value Threshold Converged? Maximum Force 0.010522 0.002500 NO RMS Force 0.002226 0.001667 NO Maximum Displacement 0.066440 0.010000 NO RMS Displacement 0.021138 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498634 0.000000 3 C 2.681447 3.987079 0.000000 4 C 1.518890 2.550453 1.521681 0.000000 5 O 2.418005 1.214473 5.069402 3.706060 0.000000 6 C 1.338725 2.403234 3.214126 2.579901 2.796331 7 O 3.776617 4.939483 1.211252 2.391295 6.088387 8 O 2.374416 1.355642 4.186924 2.671089 2.246498 9 O 2.973454 4.458321 1.348932 2.445189 5.348601 10 H 2.145371 2.755156 2.091383 1.096622 3.927480 11 H 2.146005 2.793397 2.093304 1.098193 3.955002 12 H 2.128173 3.424703 2.978130 2.891925 3.876893 13 H 2.089008 2.538738 4.295193 3.531799 2.418832 14 H 3.194660 1.870881 5.162866 3.645588 2.258432 15 H 3.939386 5.413957 1.864035 3.248465 6.324400 6 7 8 9 10 6 C 0.000000 7 O 4.419572 0.000000 8 O 3.576531 4.872570 0.000000 9 O 2.901965 2.236244 5.007693 0.000000 10 H 3.294283 2.593599 2.511542 3.168081 0.000000 11 H 3.267032 2.645569 2.590644 3.116479 1.719651 12 H 1.081362 4.164883 4.493696 2.235442 3.686006 13 H 1.086237 5.496806 3.874466 3.947480 4.147367 14 H 4.265869 5.835622 0.976614 5.953738 3.438447 15 H 3.850882 2.244819 5.885375 0.978120 3.859333 11 12 13 14 15 11 H 0.000000 12 H 3.639096 0.000000 13 H 4.128619 1.864074 0.000000 14 H 3.514199 5.258135 4.356414 0.000000 15 H 3.821788 3.085409 4.872371 6.846115 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563418 0.420572 0.006541 2 6 0 1.956541 -0.131692 -0.004276 3 6 0 -2.028222 -0.267534 -0.001653 4 6 0 -0.547320 -0.614853 0.040902 5 8 0 2.979066 0.523334 -0.022421 6 6 0 0.469054 1.755869 -0.009591 7 8 0 -2.881679 -1.125739 -0.048861 8 8 0 1.977130 -1.487115 0.008814 9 8 0 -2.343964 1.043678 0.023806 10 1 0 -0.401609 -1.326242 -0.780850 11 1 0 -0.429051 -1.239465 0.936391 12 1 0 -0.479016 2.275931 -0.003030 13 1 0 1.383690 2.341422 -0.031448 14 1 0 2.921919 -1.734258 0.000561 15 1 0 -3.321186 1.075175 -0.003855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5608927 0.9115776 0.7290830 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5655296645 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.036142540 A.U. after 12 cycles Convg = 0.7266D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003786498 RMS 0.001213322 Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.99D-01 RLast= 5.22D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01009 0.01293 0.01855 0.02008 0.02322 Eigenvalues --- 0.02755 0.02756 0.02838 0.03953 0.04029 Eigenvalues --- 0.04047 0.06503 0.11900 0.14313 0.15309 Eigenvalues --- 0.16002 0.16073 0.16323 0.19144 0.23626 Eigenvalues --- 0.24999 0.25000 0.25407 0.27999 0.33513 Eigenvalues --- 0.34130 0.34303 0.34973 0.38230 0.43736 Eigenvalues --- 0.49584 0.51590 0.55112 0.61384 0.76480 Eigenvalues --- 0.80583 0.92889 0.93613 1.020421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.67242 0.54400 -0.23781 0.03901 -0.01761 Cosine: 0.976 > 0.670 Length: 0.610 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01477826 RMS(Int)= 0.00006219 Iteration 2 RMS(Cart)= 0.00009795 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83201 0.00161 0.00320 0.00130 0.00450 2.83651 R2 2.87029 -0.00217 -0.00080 -0.00366 -0.00446 2.86583 R3 2.52982 -0.00029 -0.00034 0.00005 -0.00029 2.52953 R4 2.29502 -0.00079 -0.00093 -0.00066 -0.00159 2.29343 R5 2.56179 0.00348 0.00311 0.00274 0.00585 2.56764 R6 2.87556 -0.00178 0.00104 -0.00340 -0.00236 2.87320 R7 2.28894 0.00014 -0.00076 0.00003 -0.00073 2.28820 R8 2.54911 0.00362 0.00259 0.00338 0.00597 2.55509 R9 2.07232 -0.00008 -0.00002 -0.00002 -0.00004 2.07227 R10 2.07528 -0.00001 -0.00001 -0.00002 -0.00003 2.07525 R11 2.04348 -0.00005 0.00318 -0.00323 -0.00005 2.04343 R12 2.05269 -0.00076 0.00250 -0.00317 -0.00066 2.05203 R13 1.84553 -0.00096 0.00348 -0.00347 0.00001 1.84554 R14 1.84838 -0.00117 0.00340 -0.00344 -0.00004 1.84834 A1 2.01390 0.00186 0.00218 0.00064 0.00283 2.01673 A2 2.01862 0.00100 0.00097 -0.00048 0.00049 2.01911 A3 2.25065 -0.00286 -0.00315 -0.00016 -0.00331 2.24734 A4 2.19447 0.00007 -0.00263 0.00366 0.00102 2.19550 A5 1.96330 0.00056 0.00381 -0.00513 -0.00132 1.96198 A6 2.12542 -0.00063 -0.00118 0.00147 0.00030 2.12571 A7 2.12362 0.00085 0.00132 0.00136 0.00268 2.12631 A8 2.03659 -0.00263 -0.00270 -0.00413 -0.00683 2.02976 A9 2.12295 0.00178 0.00134 0.00276 0.00410 2.12705 A10 2.15971 -0.00379 -0.00781 -0.00089 -0.00870 2.15101 A11 1.90509 0.00118 0.00190 0.00081 0.00271 1.90780 A12 1.90436 0.00101 0.00171 0.00022 0.00193 1.90629 A13 1.83012 0.00112 0.00284 -0.00110 0.00173 1.83185 A14 1.83116 0.00122 0.00273 -0.00091 0.00183 1.83299 A15 1.80058 -0.00026 -0.00029 0.00249 0.00220 1.80278 A16 2.14293 -0.00058 0.00005 -0.00174 -0.00169 2.14125 A17 2.06983 0.00052 -0.00133 0.00227 0.00094 2.07077 A18 2.07043 0.00006 0.00128 -0.00054 0.00074 2.07117 A19 1.84173 0.00072 0.00185 0.00023 0.00208 1.84381 A20 1.83861 0.00029 0.00026 0.00059 0.00085 1.83946 D1 -3.13319 -0.00004 0.00082 -0.00319 -0.00238 -3.13557 D2 0.00818 -0.00009 0.00023 -0.00344 -0.00321 0.00497 D3 0.00362 -0.00003 0.00041 -0.00179 -0.00137 0.00225 D4 -3.13819 -0.00008 -0.00017 -0.00203 -0.00220 -3.14039 D5 -3.09557 -0.00007 0.00030 -0.00586 -0.00556 -3.10113 D6 -0.93225 -0.00047 -0.00030 -0.00742 -0.00773 -0.93998 D7 1.02351 0.00036 0.00121 -0.00395 -0.00273 1.02078 D8 0.05157 -0.00010 0.00075 -0.00749 -0.00674 0.04483 D9 2.21488 -0.00049 0.00014 -0.00905 -0.00891 2.20597 D10 -2.11254 0.00033 0.00166 -0.00558 -0.00392 -2.11645 D11 -3.14041 0.00000 0.00087 -0.00117 -0.00030 -3.14071 D12 0.00255 -0.00002 -0.00035 -0.00002 -0.00036 0.00219 D13 -0.00437 0.00003 0.00043 0.00047 0.00089 -0.00348 D14 3.13859 0.00001 -0.00079 0.00162 0.00083 3.13942 D15 -3.14124 0.00002 0.00023 0.00015 0.00038 -3.14086 D16 0.00014 -0.00002 -0.00033 -0.00009 -0.00042 -0.00027 D17 3.06712 0.00008 0.00393 -0.00704 -0.00312 3.06400 D18 0.87091 0.00030 0.00462 -0.00638 -0.00177 0.86914 D19 -1.01986 -0.00028 0.00287 -0.00838 -0.00551 -1.02536 D20 -0.08112 -0.00015 0.00063 -0.00958 -0.00895 -0.09007 D21 -2.27733 0.00007 0.00132 -0.00891 -0.00760 -2.28493 D22 2.11509 -0.00051 -0.00042 -0.01091 -0.01134 2.10375 D23 -3.13530 0.00011 0.00104 0.00142 0.00245 -3.13285 D24 -0.00035 -0.00012 -0.00226 -0.00112 -0.00338 -0.00374 Item Value Threshold Converged? Maximum Force 0.003786 0.002500 NO RMS Force 0.001213 0.001667 YES Maximum Displacement 0.054140 0.010000 NO RMS Displacement 0.014801 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501018 0.000000 3 C 2.672012 3.984565 0.000000 4 C 1.516532 2.552742 1.520433 0.000000 5 O 2.420082 1.213632 5.063861 3.707094 0.000000 6 C 1.338572 2.405540 3.196659 2.575575 2.799826 7 O 3.769793 4.942402 1.210864 2.391600 6.088168 8 O 2.377909 1.358738 4.191148 2.675514 2.248712 9 O 2.953441 4.442580 1.352093 2.441589 5.327077 10 H 2.145273 2.763163 2.091628 1.096600 3.933658 11 H 2.145342 2.796288 2.093627 1.098175 3.957834 12 H 2.127049 3.426546 2.954525 2.884893 3.880448 13 H 2.089157 2.541395 4.277924 3.528276 2.423920 14 H 3.199255 1.874980 5.167010 3.650049 2.263331 15 H 3.920232 5.400216 1.867328 3.246628 6.303462 6 7 8 9 10 6 C 0.000000 7 O 4.402413 0.000000 8 O 3.580450 4.884055 0.000000 9 O 2.867881 2.241264 5.001981 0.000000 10 H 3.290209 2.595638 2.524829 3.169520 0.000000 11 H 3.265828 2.650031 2.592354 3.111332 1.721119 12 H 1.081337 4.138268 4.496355 2.193820 3.676772 13 H 1.085885 5.480325 3.879679 3.910862 4.145490 14 H 4.271768 5.847737 0.976619 5.946889 3.451446 15 H 3.814337 2.252685 5.883898 0.978101 3.863316 11 12 13 14 15 11 H 0.000000 12 H 3.635221 0.000000 13 H 4.128538 1.864161 0.000000 14 H 3.516457 5.262795 4.364527 0.000000 15 H 3.819938 3.038347 4.831478 6.843563 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557034 0.415109 0.003098 2 6 0 1.956681 -0.127104 -0.003796 3 6 0 -2.025270 -0.271409 -0.003610 4 6 0 -0.546872 -0.624194 0.036390 5 8 0 2.974036 0.534353 -0.022920 6 6 0 0.451599 1.749380 -0.016392 7 8 0 -2.883953 -1.123564 -0.055445 8 8 0 1.986166 -1.485387 0.015390 9 8 0 -2.328102 1.045709 0.037017 10 1 0 -0.402615 -1.332925 -0.787882 11 1 0 -0.427621 -1.249781 0.931046 12 1 0 -0.501621 2.259919 -0.013076 13 1 0 1.360520 2.343147 -0.037588 14 1 0 2.932061 -1.728354 0.009648 15 1 0 -3.304933 1.088426 0.011379 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5627489 0.9138272 0.7306547 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.7464578973 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.036232341 A.U. after 11 cycles Convg = 0.5490D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001261334 RMS 0.000373367 Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.80D-01 RLast= 3.02D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00957 0.01216 0.01854 0.02005 0.02314 Eigenvalues --- 0.02754 0.02756 0.02839 0.03953 0.04034 Eigenvalues --- 0.04096 0.06571 0.11842 0.14277 0.15324 Eigenvalues --- 0.16011 0.16029 0.16286 0.22151 0.23557 Eigenvalues --- 0.24987 0.25029 0.25529 0.29864 0.33341 Eigenvalues --- 0.34135 0.34308 0.36594 0.39313 0.48972 Eigenvalues --- 0.49414 0.54634 0.58184 0.61331 0.76509 Eigenvalues --- 0.76919 0.92877 0.93710 1.025851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.14768 0.01264 -0.13341 -0.03681 0.00271 DIIS coeff's: 0.00719 Cosine: 0.991 > 0.500 Length: 1.061 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01299290 RMS(Int)= 0.00007702 Iteration 2 RMS(Cart)= 0.00010884 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83651 -0.00002 0.00218 0.00028 0.00246 2.83897 R2 2.86583 0.00004 -0.00185 0.00066 -0.00119 2.86464 R3 2.52953 0.00016 0.00010 0.00011 0.00021 2.52975 R4 2.29343 -0.00023 -0.00129 0.00038 -0.00091 2.29252 R5 2.56764 0.00120 0.00317 0.00148 0.00465 2.57230 R6 2.87320 -0.00011 -0.00029 -0.00032 -0.00060 2.87260 R7 2.28820 -0.00017 -0.00090 0.00033 -0.00058 2.28763 R8 2.55509 0.00126 0.00313 0.00155 0.00469 2.55977 R9 2.07227 -0.00002 0.00010 -0.00014 -0.00004 2.07224 R10 2.07525 0.00001 -0.00006 0.00009 0.00003 2.07528 R11 2.04343 -0.00054 -0.00055 -0.00004 -0.00059 2.04285 R12 2.05203 -0.00047 -0.00045 -0.00019 -0.00064 2.05139 R13 1.84554 -0.00107 0.00026 -0.00108 -0.00082 1.84472 R14 1.84834 -0.00111 0.00035 -0.00120 -0.00085 1.84749 A1 2.01673 0.00011 -0.00065 0.00154 0.00089 2.01762 A2 2.01911 -0.00034 -0.00140 -0.00053 -0.00193 2.01719 A3 2.24734 0.00024 0.00204 -0.00101 0.00104 2.24837 A4 2.19550 0.00016 -0.00017 0.00086 0.00069 2.19619 A5 1.96198 0.00026 -0.00077 0.00051 -0.00025 1.96172 A6 2.12571 -0.00042 0.00093 -0.00137 -0.00044 2.12527 A7 2.12631 0.00013 0.00068 0.00071 0.00138 2.12769 A8 2.02976 0.00053 -0.00063 0.00036 -0.00027 2.02948 A9 2.12705 -0.00066 -0.00004 -0.00111 -0.00116 2.12589 A10 2.15101 0.00065 0.00025 0.00088 0.00113 2.15213 A11 1.90780 -0.00020 -0.00030 0.00014 -0.00016 1.90764 A12 1.90629 -0.00019 -0.00023 -0.00013 -0.00036 1.90593 A13 1.83185 -0.00018 -0.00005 -0.00003 -0.00009 1.83176 A14 1.83299 -0.00021 -0.00007 -0.00035 -0.00042 1.83257 A15 1.80278 0.00004 0.00050 -0.00082 -0.00032 1.80246 A16 2.14125 0.00004 0.00052 -0.00063 -0.00012 2.14113 A17 2.07077 0.00009 -0.00089 0.00129 0.00040 2.07117 A18 2.07117 -0.00013 0.00037 -0.00066 -0.00028 2.07089 A19 1.84381 0.00018 0.00204 -0.00055 0.00149 1.84530 A20 1.83946 0.00014 0.00206 -0.00117 0.00089 1.84035 D1 -3.13557 -0.00006 -0.00112 -0.00295 -0.00407 -3.13964 D2 0.00497 -0.00005 -0.00110 -0.00272 -0.00381 0.00115 D3 0.00225 -0.00004 -0.00079 -0.00162 -0.00241 -0.00016 D4 -3.14039 -0.00003 -0.00076 -0.00139 -0.00215 3.14064 D5 -3.10113 -0.00007 -0.00168 -0.00798 -0.00966 -3.11079 D6 -0.93998 0.00002 -0.00187 -0.00713 -0.00900 -0.94898 D7 1.02078 -0.00013 -0.00154 -0.00810 -0.00964 1.01114 D8 0.04483 -0.00010 -0.00205 -0.00952 -0.01158 0.03325 D9 2.20597 -0.00001 -0.00224 -0.00868 -0.01091 2.19506 D10 -2.11645 -0.00016 -0.00191 -0.00964 -0.01156 -2.12801 D11 -3.14071 0.00002 -0.00003 0.00033 0.00030 -3.14041 D12 0.00219 -0.00001 0.00006 -0.00086 -0.00080 0.00139 D13 -0.00348 0.00004 0.00034 0.00188 0.00222 -0.00126 D14 3.13942 0.00001 0.00043 0.00069 0.00112 3.14053 D15 -3.14086 -0.00001 -0.00002 -0.00016 -0.00019 -3.14105 D16 -0.00027 0.00000 0.00000 0.00006 0.00006 -0.00021 D17 3.06400 -0.00012 -0.00255 -0.00988 -0.01243 3.05157 D18 0.86914 -0.00017 -0.00226 -0.01075 -0.01301 0.85613 D19 -1.02536 -0.00007 -0.00276 -0.00971 -0.01247 -1.03783 D20 -0.09007 -0.00017 -0.00265 -0.01390 -0.01656 -0.10663 D21 -2.28493 -0.00022 -0.00237 -0.01477 -0.01714 -2.30206 D22 2.10375 -0.00012 -0.00287 -0.01373 -0.01660 2.08716 D23 -3.13285 0.00005 -0.00049 0.00314 0.00265 -3.13020 D24 -0.00374 0.00001 -0.00059 -0.00087 -0.00145 -0.00519 Item Value Threshold Converged? Maximum Force 0.001261 0.002500 YES RMS Force 0.000373 0.001667 YES Maximum Displacement 0.049396 0.010000 NO RMS Displacement 0.013007 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502319 0.000000 3 C 2.671989 3.986115 0.000000 4 C 1.515902 2.554025 1.520114 0.000000 5 O 2.421278 1.213150 5.065060 3.707858 0.000000 6 C 1.338685 2.405307 3.198218 2.575737 2.799420 7 O 3.769453 4.944028 1.210560 2.391958 6.089154 8 O 2.380812 1.361201 4.193706 2.678226 2.250213 9 O 2.955746 4.446091 1.354573 2.443162 5.330379 10 H 2.144589 2.767906 2.091268 1.096581 3.936401 11 H 2.144538 2.793055 2.093042 1.098193 3.955766 12 H 2.126819 3.426363 2.956999 2.885436 3.879697 13 H 2.089226 2.540170 4.279134 3.528008 2.422778 14 H 3.202313 1.877814 5.169173 3.652352 2.266391 15 H 3.921880 5.403294 1.869758 3.247966 6.306254 6 7 8 9 10 6 C 0.000000 7 O 4.403023 0.000000 8 O 3.582686 4.886922 0.000000 9 O 2.871895 2.242486 5.006729 0.000000 10 H 3.287231 2.592127 2.535506 3.176431 0.000000 11 H 3.268908 2.654710 2.584894 3.106803 1.720901 12 H 1.081027 4.139571 4.498808 2.198809 3.672459 13 H 1.085549 5.480552 3.880979 3.914583 4.142829 14 H 4.274227 5.850084 0.976185 5.951426 3.461105 15 H 3.817545 2.254580 5.888343 0.977652 3.869127 11 12 13 14 15 11 H 0.000000 12 H 3.640850 0.000000 13 H 4.130183 1.863448 0.000000 14 H 3.509265 5.265220 4.366417 0.000000 15 H 3.816532 3.042465 4.834597 6.847740 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556251 0.415210 -0.002945 2 6 0 1.957737 -0.125899 -0.002312 3 6 0 -2.025674 -0.272675 -0.004822 4 6 0 -0.547078 -0.623801 0.029972 5 8 0 2.974443 0.535594 -0.023974 6 6 0 0.451939 1.749551 -0.029957 7 8 0 -2.884068 -1.123790 -0.069772 8 8 0 1.988418 -1.486438 0.027010 9 8 0 -2.330816 1.045437 0.061030 10 1 0 -0.404499 -1.330169 -0.796590 11 1 0 -0.425083 -1.252046 0.922414 12 1 0 -0.500664 2.260590 -0.032293 13 1 0 1.360885 2.342685 -0.050539 14 1 0 2.933756 -1.729896 0.025310 15 1 0 -3.307258 1.088106 0.037723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5587334 0.9128965 0.7300572 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5562105427 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.036259211 A.U. after 11 cycles Convg = 0.6750D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000816262 RMS 0.000235869 Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 4.59D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00337 0.01104 0.01848 0.02034 0.02312 Eigenvalues --- 0.02752 0.02760 0.02838 0.03953 0.04030 Eigenvalues --- 0.04088 0.06592 0.11858 0.14282 0.15415 Eigenvalues --- 0.16012 0.16069 0.16532 0.22825 0.24185 Eigenvalues --- 0.24943 0.25469 0.25681 0.29835 0.34069 Eigenvalues --- 0.34141 0.34333 0.36455 0.46923 0.48934 Eigenvalues --- 0.52095 0.54806 0.60742 0.71425 0.76508 Eigenvalues --- 0.80559 0.92916 0.93799 1.033561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.27818 0.03279 -0.13914 -0.17005 -0.00803 DIIS coeff's: -0.00228 0.00854 Cosine: 0.927 > 0.500 Length: 0.762 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02735061 RMS(Int)= 0.00034710 Iteration 2 RMS(Cart)= 0.00048504 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83897 -0.00082 0.00306 -0.00055 0.00251 2.84148 R2 2.86464 0.00009 -0.00268 0.00030 -0.00237 2.86227 R3 2.52975 0.00000 0.00013 0.00011 0.00024 2.52999 R4 2.29252 0.00003 -0.00160 0.00020 -0.00139 2.29113 R5 2.57230 -0.00060 0.00477 0.00181 0.00657 2.57887 R6 2.87260 -0.00020 -0.00096 -0.00074 -0.00169 2.87091 R7 2.28763 -0.00004 -0.00102 0.00011 -0.00090 2.28672 R8 2.55977 -0.00046 0.00482 0.00192 0.00674 2.56652 R9 2.07224 0.00002 0.00007 -0.00002 0.00006 2.07230 R10 2.07528 0.00003 -0.00005 0.00017 0.00012 2.07540 R11 2.04285 -0.00023 -0.00099 -0.00009 -0.00109 2.04176 R12 2.05139 -0.00025 -0.00096 -0.00033 -0.00130 2.05009 R13 1.84472 -0.00076 -0.00038 -0.00133 -0.00171 1.84301 R14 1.84749 -0.00081 -0.00031 -0.00146 -0.00177 1.84573 A1 2.01762 -0.00007 -0.00002 0.00098 0.00095 2.01858 A2 2.01719 0.00018 -0.00176 0.00005 -0.00171 2.01547 A3 2.24837 -0.00011 0.00178 -0.00102 0.00076 2.24913 A4 2.19619 0.00020 0.00052 0.00070 0.00122 2.19742 A5 1.96172 -0.00002 -0.00134 0.00015 -0.00119 1.96053 A6 2.12527 -0.00018 0.00082 -0.00085 -0.00003 2.12524 A7 2.12769 0.00011 0.00134 0.00092 0.00225 2.12994 A8 2.02948 0.00015 -0.00159 0.00033 -0.00127 2.02821 A9 2.12589 -0.00026 0.00022 -0.00129 -0.00107 2.12482 A10 2.15213 0.00002 -0.00027 0.00023 -0.00004 2.15209 A11 1.90764 -0.00002 -0.00000 0.00019 0.00019 1.90782 A12 1.90593 -0.00001 -0.00012 -0.00019 -0.00031 1.90562 A13 1.83176 0.00003 -0.00004 0.00065 0.00060 1.83236 A14 1.83257 -0.00001 -0.00011 -0.00024 -0.00036 1.83221 A15 1.80246 -0.00001 0.00077 -0.00085 -0.00008 1.80238 A16 2.14113 -0.00003 0.00010 -0.00057 -0.00047 2.14066 A17 2.07117 0.00010 -0.00036 0.00129 0.00093 2.07211 A18 2.07089 -0.00007 0.00026 -0.00072 -0.00047 2.07042 A19 1.84530 -0.00022 0.00236 -0.00095 0.00141 1.84671 A20 1.84035 -0.00018 0.00215 -0.00125 0.00090 1.84125 D1 -3.13964 -0.00005 -0.00262 -0.00508 -0.00770 3.13585 D2 0.00115 -0.00005 -0.00262 -0.00491 -0.00753 -0.00637 D3 -0.00016 -0.00002 -0.00165 -0.00209 -0.00374 -0.00390 D4 3.14064 -0.00002 -0.00165 -0.00192 -0.00358 3.13706 D5 -3.11079 -0.00009 -0.00519 -0.01505 -0.02024 -3.13103 D6 -0.94898 -0.00004 -0.00550 -0.01370 -0.01920 -0.96817 D7 1.01114 -0.00008 -0.00465 -0.01471 -0.01936 0.99178 D8 0.03325 -0.00012 -0.00631 -0.01851 -0.02482 0.00843 D9 2.19506 -0.00008 -0.00662 -0.01716 -0.02378 2.17128 D10 -2.12801 -0.00011 -0.00576 -0.01817 -0.02394 -2.15195 D11 -3.14041 -0.00000 -0.00008 -0.00016 -0.00024 -3.14065 D12 0.00139 0.00001 -0.00020 -0.00071 -0.00091 0.00047 D13 -0.00126 0.00004 0.00104 0.00330 0.00434 0.00308 D14 3.14053 0.00005 0.00091 0.00275 0.00366 -3.13899 D15 -3.14105 -0.00000 -0.00003 -0.00020 -0.00023 -3.14127 D16 -0.00021 -0.00000 -0.00003 -0.00004 -0.00007 -0.00028 D17 3.05157 -0.00018 -0.00664 -0.02266 -0.02929 3.02227 D18 0.85613 -0.00019 -0.00637 -0.02376 -0.03013 0.82600 D19 -1.03783 -0.00019 -0.00716 -0.02298 -0.03013 -1.06797 D20 -0.10663 -0.00018 -0.00861 -0.02596 -0.03457 -0.14120 D21 -2.30206 -0.00019 -0.00834 -0.02707 -0.03541 -2.33748 D22 2.08716 -0.00019 -0.00913 -0.02628 -0.03542 2.05174 D23 -3.13020 0.00005 0.00066 0.00369 0.00434 -3.12586 D24 -0.00519 0.00005 -0.00131 0.00041 -0.00089 -0.00608 Item Value Threshold Converged? Maximum Force 0.000816 0.002500 YES RMS Force 0.000236 0.001667 YES Maximum Displacement 0.103632 0.010000 NO RMS Displacement 0.027397 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503648 0.000000 3 C 2.670064 3.986256 0.000000 4 C 1.514646 2.554851 1.519218 0.000000 5 O 2.422602 1.212413 5.064628 3.708023 0.000000 6 C 1.338813 2.405268 3.197065 2.575169 2.799714 7 O 3.766993 4.945019 1.210081 2.392215 6.088827 8 O 2.383817 1.364679 4.194746 2.679928 2.252652 9 O 2.956294 4.447029 1.358141 2.444386 5.331125 10 H 2.143648 2.776752 2.090981 1.096611 3.941466 11 H 2.143257 2.785304 2.092037 1.098255 3.950464 12 H 2.126179 3.425980 2.956068 2.884803 3.879403 13 H 2.089343 2.539659 4.277376 3.526957 2.423295 14 H 3.205135 1.881139 5.169349 3.653172 2.270550 15 H 3.921032 5.403498 1.872785 3.248607 6.305951 6 7 8 9 10 6 C 0.000000 7 O 4.399357 0.000000 8 O 3.585456 4.890108 0.000000 9 O 2.874347 2.244579 5.008264 0.000000 10 H 3.280401 2.584149 2.554773 3.189097 0.000000 11 H 3.274823 2.665849 2.566799 3.095196 1.720921 12 H 1.080451 4.134775 4.501083 2.203481 3.661480 13 H 1.084863 5.476331 3.883742 3.915685 4.137125 14 H 4.277164 5.852342 0.975279 5.952146 3.478226 15 H 3.817540 2.257443 5.889671 0.976716 3.879282 11 12 13 14 15 11 H 0.000000 12 H 3.651028 0.000000 13 H 4.133993 1.862105 0.000000 14 H 3.491506 5.267444 4.370055 0.000000 15 H 3.807542 3.043571 4.833463 6.848188 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554662 0.414734 -0.015422 2 6 0 1.958478 -0.123782 0.000672 3 6 0 -2.024927 -0.274383 -0.006217 4 6 0 -0.546780 -0.624450 0.017399 5 8 0 2.974111 0.537823 -0.026013 6 6 0 0.450030 1.748738 -0.059077 7 8 0 -2.883766 -1.121514 -0.101398 8 8 0 1.990268 -1.487158 0.051098 9 8 0 -2.331179 1.043469 0.112212 10 1 0 -0.408219 -1.326113 -0.813881 11 1 0 -0.419198 -1.257626 0.905641 12 1 0 -0.502455 2.258568 -0.073873 13 1 0 1.357748 2.342487 -0.080029 14 1 0 2.934591 -1.730834 0.057829 15 1 0 -3.306716 1.087416 0.092993 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5537839 0.9123478 0.7301341 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.4079938722 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.036291847 A.U. after 12 cycles Convg = 0.4269D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002988706 RMS 0.000619663 Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 9.81D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00117 0.01098 0.01847 0.02042 0.02324 Eigenvalues --- 0.02752 0.02761 0.02838 0.03953 0.04024 Eigenvalues --- 0.04087 0.06610 0.11854 0.14285 0.15531 Eigenvalues --- 0.16013 0.16093 0.17191 0.22588 0.24042 Eigenvalues --- 0.24946 0.25546 0.25797 0.30591 0.34153 Eigenvalues --- 0.34278 0.34508 0.36160 0.43403 0.48960 Eigenvalues --- 0.53275 0.54775 0.59677 0.66967 0.76511 Eigenvalues --- 0.92840 0.93721 1.02312 1.516651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.798 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.95745 -0.95745 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.08489242 RMS(Int)= 0.00336203 Iteration 2 RMS(Cart)= 0.00474273 RMS(Int)= 0.00002164 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00002033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84148 -0.00163 0.00240 -0.00104 0.00136 2.84284 R2 2.86227 0.00051 -0.00227 -0.00329 -0.00556 2.85671 R3 2.52999 -0.00016 0.00023 0.00046 0.00070 2.53069 R4 2.29113 0.00046 -0.00133 -0.00073 -0.00207 2.28906 R5 2.57887 -0.00299 0.00629 0.00550 0.01179 2.59066 R6 2.87091 0.00002 -0.00162 -0.00430 -0.00592 2.86499 R7 2.28672 0.00020 -0.00087 -0.00030 -0.00116 2.28556 R8 2.56652 -0.00283 0.00646 0.00592 0.01238 2.57889 R9 2.07230 0.00000 0.00006 -0.00001 0.00004 2.07234 R10 2.07540 0.00006 0.00011 0.00027 0.00038 2.07578 R11 2.04176 0.00026 -0.00104 -0.00317 -0.00421 2.03754 R12 2.05009 0.00021 -0.00124 -0.00357 -0.00481 2.04528 R13 1.84301 -0.00002 -0.00164 -0.00474 -0.00638 1.83663 R14 1.84573 -0.00008 -0.00169 -0.00494 -0.00663 1.83910 A1 2.01858 -0.00020 0.00091 0.00247 0.00335 2.02193 A2 2.01547 0.00057 -0.00164 -0.00041 -0.00208 2.01339 A3 2.24913 -0.00037 0.00073 -0.00208 -0.00138 2.24776 A4 2.19742 0.00021 0.00117 0.00164 0.00281 2.20023 A5 1.96053 -0.00010 -0.00114 0.00033 -0.00081 1.95972 A6 2.12524 -0.00011 -0.00003 -0.00197 -0.00200 2.12324 A7 2.12994 0.00007 0.00216 0.00267 0.00475 2.13469 A8 2.02821 -0.00009 -0.00122 -0.00069 -0.00197 2.02624 A9 2.12482 0.00002 -0.00103 -0.00230 -0.00339 2.12142 A10 2.15209 -0.00038 -0.00004 -0.00076 -0.00080 2.15129 A11 1.90782 0.00011 0.00018 0.00043 0.00060 1.90843 A12 1.90562 0.00010 -0.00030 -0.00113 -0.00144 1.90418 A13 1.83236 0.00014 0.00058 0.00117 0.00175 1.83411 A14 1.83221 0.00013 -0.00034 -0.00038 -0.00073 1.83148 A15 1.80238 -0.00005 -0.00008 0.00104 0.00096 1.80334 A16 2.14066 -0.00005 -0.00045 -0.00096 -0.00141 2.13925 A17 2.07211 0.00004 0.00089 0.00302 0.00391 2.07602 A18 2.07042 0.00001 -0.00045 -0.00206 -0.00251 2.06791 A19 1.84671 -0.00061 0.00135 0.00406 0.00541 1.85212 A20 1.84125 -0.00054 0.00086 0.00351 0.00437 1.84562 D1 3.13585 -0.00004 -0.00737 -0.01430 -0.02167 3.11418 D2 -0.00637 -0.00004 -0.00721 -0.01367 -0.02088 -0.02726 D3 -0.00390 0.00001 -0.00358 -0.00570 -0.00928 -0.01319 D4 3.13706 0.00001 -0.00342 -0.00508 -0.00850 3.12856 D5 -3.13103 -0.00009 -0.01938 -0.04207 -0.06144 3.09071 D6 -0.96817 -0.00010 -0.01838 -0.04055 -0.05892 -1.02710 D7 0.99178 -0.00006 -0.01853 -0.03970 -0.05822 0.93356 D8 0.00843 -0.00015 -0.02377 -0.05203 -0.07580 -0.06738 D9 2.17128 -0.00016 -0.02276 -0.05051 -0.07329 2.09800 D10 -2.15195 -0.00011 -0.02292 -0.04966 -0.07258 -2.22453 D11 -3.14065 -0.00000 -0.00023 -0.00032 -0.00053 -3.14118 D12 0.00047 0.00001 -0.00087 -0.00217 -0.00303 -0.00256 D13 0.00308 0.00005 0.00415 0.00963 0.01377 0.01685 D14 -3.13899 0.00007 0.00351 0.00778 0.01127 -3.12772 D15 -3.14127 -0.00001 -0.00022 -0.00064 -0.00085 3.14106 D16 -0.00028 -0.00000 -0.00007 -0.00004 -0.00010 -0.00039 D17 3.02227 -0.00022 -0.02804 -0.06183 -0.08986 2.93241 D18 0.82600 -0.00021 -0.02885 -0.06301 -0.09185 0.73415 D19 -1.06797 -0.00026 -0.02885 -0.06445 -0.09329 -1.16126 D20 -0.14120 -0.00029 -0.03310 -0.07800 -0.11112 -0.25232 D21 -2.33748 -0.00028 -0.03390 -0.07919 -0.11311 -2.45058 D22 2.05174 -0.00033 -0.03391 -0.08062 -0.11454 1.93720 D23 -3.12586 0.00011 0.00416 0.01292 0.01703 -3.10882 D24 -0.00608 0.00005 -0.00085 -0.00313 -0.00394 -0.01002 Item Value Threshold Converged? Maximum Force 0.002989 0.002500 NO RMS Force 0.000620 0.001667 YES Maximum Displacement 0.324151 0.010000 NO RMS Displacement 0.085215 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504369 0.000000 3 C 2.664145 3.982805 0.000000 4 C 1.511704 2.555654 1.516086 0.000000 5 O 2.424028 1.211319 5.060488 3.707749 0.000000 6 C 1.339181 2.404623 3.190890 2.571963 2.800589 7 O 3.757720 4.945238 1.209465 2.391952 6.085153 8 O 2.388847 1.370917 4.195277 2.685097 2.256012 9 O 2.962295 4.443613 1.364690 2.445616 5.330924 10 H 2.141530 2.803468 2.089643 1.096633 3.957731 11 H 2.139781 2.761177 2.088920 1.098457 3.933976 12 H 2.123815 3.423131 2.949112 2.879302 3.878076 13 H 2.089942 2.541007 4.268889 3.523262 2.428171 14 H 3.209095 1.887810 5.166583 3.654996 2.278490 15 H 3.921515 5.397657 1.878923 3.248163 6.301939 6 7 8 9 10 6 C 0.000000 7 O 4.380502 0.000000 8 O 3.590535 4.902635 0.000000 9 O 2.896266 2.247753 4.998964 0.000000 10 H 3.257640 2.559584 2.615706 3.223632 0.000000 11 H 3.290804 2.699728 2.515271 3.052543 1.721752 12 H 1.078222 4.108167 4.503667 2.245263 3.623293 13 H 1.082316 5.455869 3.890980 3.929823 4.119381 14 H 4.282465 5.861679 0.971902 5.939198 3.532318 15 H 3.827942 2.263588 5.880647 0.973208 3.906928 11 12 13 14 15 11 H 0.000000 12 H 3.677166 0.000000 13 H 4.145189 1.856615 0.000000 14 H 3.440039 5.269685 4.379894 0.000000 15 H 3.773034 3.066917 4.837708 6.835084 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552089 0.412073 -0.053954 2 6 0 1.957968 -0.119476 0.009956 3 6 0 -2.021761 -0.274388 -0.012250 4 6 0 -0.546905 -0.625429 -0.021517 5 8 0 2.972565 0.541046 -0.030022 6 6 0 0.446140 1.743650 -0.149258 7 8 0 -2.884295 -1.101440 -0.198865 8 8 0 1.992687 -1.485293 0.122881 9 8 0 -2.327779 1.024903 0.271611 10 1 0 -0.422451 -1.312982 -0.866730 11 1 0 -0.404435 -1.272717 0.854457 12 1 0 -0.505433 2.247895 -0.202257 13 1 0 1.348606 2.340697 -0.171543 14 1 0 2.932828 -1.729494 0.155958 15 1 0 -3.299723 1.074298 0.267416 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5445536 0.9098494 0.7324725 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.1951793926 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.036399137 A.U. after 13 cycles Convg = 0.5332D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007165773 RMS 0.001713935 Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 3.05D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00047 0.01099 0.01848 0.02085 0.02331 Eigenvalues --- 0.02752 0.02763 0.02835 0.03953 0.04020 Eigenvalues --- 0.04094 0.06643 0.11845 0.14284 0.15577 Eigenvalues --- 0.16013 0.16100 0.17403 0.21236 0.23933 Eigenvalues --- 0.24959 0.25549 0.25797 0.30326 0.34141 Eigenvalues --- 0.34307 0.35262 0.35942 0.42177 0.49053 Eigenvalues --- 0.53519 0.54728 0.56960 0.67028 0.76515 Eigenvalues --- 0.92833 0.93794 1.02467 3.200391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.37717 -1.20488 0.82771 Cosine: 0.977 > 0.840 Length: 1.241 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08778488 RMS(Int)= 0.00371614 Iteration 2 RMS(Cart)= 0.00512099 RMS(Int)= 0.00001562 Iteration 3 RMS(Cart)= 0.00001291 RMS(Int)= 0.00001227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84284 -0.00246 -0.00156 0.00012 -0.00145 2.84140 R2 2.85671 0.00122 -0.00013 -0.00413 -0.00426 2.85245 R3 2.53069 -0.00071 0.00006 0.00039 0.00045 2.53114 R4 2.28906 0.00111 0.00037 -0.00147 -0.00109 2.28797 R5 2.59066 -0.00717 -0.00099 0.00884 0.00785 2.59851 R6 2.86499 0.00058 -0.00083 -0.00518 -0.00601 2.85898 R7 2.28556 0.00053 0.00031 -0.00077 -0.00046 2.28509 R8 2.57889 -0.00699 -0.00091 0.00952 0.00861 2.58750 R9 2.07234 -0.00002 -0.00003 -0.00009 -0.00012 2.07221 R10 2.07578 0.00008 0.00005 0.00030 0.00035 2.07613 R11 2.03754 0.00236 -0.00069 -0.00303 -0.00372 2.03383 R12 2.04528 0.00194 -0.00074 -0.00381 -0.00456 2.04072 R13 1.83663 0.00287 -0.00099 -0.00540 -0.00639 1.83024 R14 1.83910 0.00282 -0.00104 -0.00563 -0.00666 1.83243 A1 2.02193 0.00018 0.00047 0.00498 0.00544 2.02736 A2 2.01339 0.00170 0.00064 -0.00078 -0.00017 2.01323 A3 2.24776 -0.00189 -0.00115 -0.00437 -0.00553 2.24222 A4 2.20023 -0.00001 0.00005 0.00278 0.00283 2.20306 A5 1.95972 -0.00061 0.00068 -0.00103 -0.00035 1.95936 A6 2.12324 0.00062 -0.00073 -0.00175 -0.00248 2.12076 A7 2.13469 0.00054 -0.00007 0.00606 0.00596 2.14066 A8 2.02624 -0.00206 0.00031 -0.00448 -0.00419 2.02205 A9 2.12142 0.00152 -0.00039 -0.00194 -0.00235 2.11907 A10 2.15129 -0.00300 -0.00027 -0.00494 -0.00521 2.14609 A11 1.90843 0.00092 0.00007 0.00188 0.00196 1.91039 A12 1.90418 0.00082 -0.00028 -0.00052 -0.00081 1.90337 A13 1.83411 0.00093 0.00016 0.00248 0.00265 1.83676 A14 1.83148 0.00097 0.00002 0.00010 0.00011 1.83159 A15 1.80334 -0.00029 0.00043 0.00217 0.00259 1.80594 A16 2.13925 -0.00027 -0.00015 -0.00190 -0.00205 2.13720 A17 2.07602 -0.00007 0.00070 0.00418 0.00488 2.08090 A18 2.06791 0.00034 -0.00056 -0.00229 -0.00285 2.06507 A19 1.85212 -0.00184 0.00087 0.00255 0.00343 1.85555 A20 1.84562 -0.00169 0.00090 0.00189 0.00279 1.84841 D1 3.11418 0.00001 -0.00180 -0.01898 -0.02082 3.09336 D2 -0.02726 0.00000 -0.00165 -0.01817 -0.01984 -0.04710 D3 -0.01319 0.00008 -0.00040 -0.00806 -0.00843 -0.02162 D4 3.12856 0.00008 -0.00024 -0.00724 -0.00745 3.12111 D5 3.09071 -0.00011 -0.00642 -0.05577 -0.06219 3.02852 D6 -1.02710 -0.00039 -0.00634 -0.05445 -0.06079 -1.08789 D7 0.93356 0.00018 -0.00594 -0.05119 -0.05713 0.87643 D8 -0.06738 -0.00016 -0.00805 -0.06839 -0.07642 -0.14380 D9 2.09800 -0.00044 -0.00796 -0.06706 -0.07502 2.02298 D10 -2.22453 0.00013 -0.00756 -0.06380 -0.07136 -2.29589 D11 -3.14118 0.00005 -0.00000 0.00160 0.00161 -3.13956 D12 -0.00256 0.00003 -0.00039 -0.00260 -0.00297 -0.00553 D13 0.01685 0.00011 0.00160 0.01412 0.01570 0.03254 D14 -3.12772 0.00009 0.00122 0.00992 0.01112 -3.11660 D15 3.14106 -0.00000 -0.00013 -0.00078 -0.00091 3.14015 D16 -0.00039 -0.00001 0.00002 -0.00000 0.00002 -0.00037 D17 2.93241 -0.00046 -0.00965 -0.09314 -0.10279 2.82963 D18 0.73415 -0.00030 -0.00970 -0.09436 -0.10406 0.63009 D19 -1.16126 -0.00069 -0.01024 -0.09771 -0.10794 -1.26920 D20 -0.25232 -0.00035 -0.01330 -0.10273 -0.11603 -0.36835 D21 -2.45058 -0.00019 -0.01335 -0.10395 -0.11730 -2.56788 D22 1.93720 -0.00059 -0.01389 -0.10729 -0.12119 1.81601 D23 -3.10882 0.00008 0.00283 0.01145 0.01427 -3.09456 D24 -0.01002 0.00016 -0.00075 0.00216 0.00143 -0.00859 Item Value Threshold Converged? Maximum Force 0.007166 0.002500 NO RMS Force 0.001714 0.001667 NO Maximum Displacement 0.325254 0.010000 NO RMS Displacement 0.088020 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503602 0.000000 3 C 2.655616 3.976184 0.000000 4 C 1.509450 2.557434 1.512906 0.000000 5 O 2.424543 1.210740 5.053002 3.708614 0.000000 6 C 1.339421 2.404033 3.177859 2.566714 2.802441 7 O 3.743595 4.946715 1.209220 2.392720 6.080256 8 O 2.391291 1.375072 4.194316 2.692002 2.257656 9 O 2.966974 4.427029 1.369245 2.443457 5.320226 10 H 2.140936 2.834427 2.088887 1.096568 3.978380 11 H 2.137354 2.740848 2.086395 1.098640 3.920876 12 H 2.121190 3.420007 2.932445 2.869249 3.878048 13 H 2.091110 2.544758 4.253572 3.519063 2.436399 14 H 3.209578 1.891320 5.162131 3.658359 2.282259 15 H 3.919205 5.379362 1.882250 3.244327 6.287153 6 7 8 9 10 6 C 0.000000 7 O 4.344150 0.000000 8 O 3.593667 4.926885 0.000000 9 O 2.928937 2.250115 4.967574 0.000000 10 H 3.232556 2.536738 2.682772 3.252557 0.000000 11 H 3.304552 2.741683 2.470441 3.001332 1.723610 12 H 1.076254 4.054342 4.503645 2.314146 3.579244 13 H 1.079904 5.418766 3.898417 3.949952 4.101626 14 H 4.284802 5.883761 0.968519 5.902128 3.593185 15 H 3.842837 2.267455 5.852263 0.969681 3.929090 11 12 13 14 15 11 H 0.000000 12 H 3.696921 0.000000 13 H 4.156710 1.851279 0.000000 14 H 3.395328 5.268664 4.388658 0.000000 15 H 3.731936 3.105496 4.842691 6.800529 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549428 0.405700 -0.091935 2 6 0 1.955506 -0.115495 0.018154 3 6 0 -2.017506 -0.270587 -0.015901 4 6 0 -0.548491 -0.629669 -0.059923 5 8 0 2.969326 0.544269 -0.034475 6 6 0 0.439476 1.732574 -0.238100 7 8 0 -2.890182 -1.056834 -0.303067 8 8 0 1.993582 -1.479040 0.191697 9 8 0 -2.311345 0.987522 0.437588 10 1 0 -0.441753 -1.301955 -0.919633 11 1 0 -0.392590 -1.291221 0.803243 12 1 0 -0.512447 2.226996 -0.325918 13 1 0 1.334526 2.336284 -0.262833 14 1 0 2.929867 -1.719820 0.250218 15 1 0 -3.279137 1.047247 0.447206 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5393363 0.9060085 0.7380048 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.1484050238 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.036554784 A.U. after 12 cycles Convg = 0.9603D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009755996 RMS 0.002668506 Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 3.23D-01 DXMaxT set to 9.69D-01 Eigenvalues --- 0.00062 0.01099 0.01858 0.02050 0.02326 Eigenvalues --- 0.02751 0.02764 0.02833 0.03954 0.04011 Eigenvalues --- 0.04126 0.06678 0.11802 0.14298 0.15047 Eigenvalues --- 0.16014 0.16108 0.17356 0.19801 0.23842 Eigenvalues --- 0.24947 0.25548 0.25800 0.29334 0.34121 Eigenvalues --- 0.34298 0.35072 0.35590 0.38675 0.49094 Eigenvalues --- 0.53856 0.54877 0.58589 0.63700 0.76512 Eigenvalues --- 0.92801 0.93788 1.02557 1.793451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21004 -0.21004 Cosine: 1.000 > 0.970 Length: 1.022 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.14799149 RMS(Int)= 0.01259777 Iteration 2 RMS(Cart)= 0.01771802 RMS(Int)= 0.00019001 Iteration 3 RMS(Cart)= 0.00026023 RMS(Int)= 0.00005782 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84140 -0.00262 -0.00030 -0.01339 -0.01369 2.82771 R2 2.85245 0.00159 -0.00089 -0.00226 -0.00316 2.84929 R3 2.53114 -0.00113 0.00010 0.00023 0.00033 2.53147 R4 2.28797 0.00141 -0.00023 0.00181 0.00158 2.28955 R5 2.59851 -0.00976 0.00165 -0.00202 -0.00037 2.59814 R6 2.85898 0.00113 -0.00126 -0.00980 -0.01106 2.84792 R7 2.28509 0.00061 -0.00010 0.00165 0.00155 2.28665 R8 2.58750 -0.00971 0.00181 -0.00042 0.00139 2.58889 R9 2.07221 -0.00007 -0.00003 -0.00066 -0.00068 2.07153 R10 2.07613 0.00010 0.00007 0.00057 0.00064 2.07677 R11 2.03383 0.00440 -0.00078 -0.00494 -0.00572 2.02811 R12 2.04072 0.00358 -0.00096 -0.00686 -0.00782 2.03290 R13 1.83024 0.00593 -0.00134 -0.01075 -0.01210 1.81814 R14 1.83243 0.00591 -0.00140 -0.01131 -0.01271 1.81972 A1 2.02736 0.00063 0.00114 0.01306 0.01413 2.04149 A2 2.01323 0.00267 -0.00003 0.00680 0.00669 2.01992 A3 2.24222 -0.00330 -0.00116 -0.02032 -0.02154 2.22069 A4 2.20306 -0.00048 0.00059 0.00370 0.00430 2.20736 A5 1.95936 -0.00094 -0.00007 0.00198 0.00191 1.96127 A6 2.12076 0.00142 -0.00052 -0.00568 -0.00621 2.11456 A7 2.14066 0.00106 0.00125 0.01154 0.01275 2.15341 A8 2.02205 -0.00399 -0.00088 -0.01006 -0.01097 2.01107 A9 2.11907 0.00293 -0.00049 -0.00205 -0.00258 2.11649 A10 2.14609 -0.00562 -0.00109 -0.01908 -0.02021 2.12587 A11 1.91039 0.00178 0.00041 0.00630 0.00672 1.91711 A12 1.90337 0.00139 -0.00017 -0.00101 -0.00126 1.90211 A13 1.83676 0.00164 0.00056 0.00559 0.00616 1.84292 A14 1.83159 0.00196 0.00002 0.00387 0.00379 1.83538 A15 1.80594 -0.00047 0.00054 0.00888 0.00939 1.81533 A16 2.13720 -0.00038 -0.00043 -0.00421 -0.00466 2.13253 A17 2.08090 -0.00020 0.00102 0.01067 0.01167 2.09256 A18 2.06507 0.00058 -0.00060 -0.00653 -0.00714 2.05792 A19 1.85555 -0.00260 0.00072 0.00056 0.00128 1.85683 A20 1.84841 -0.00242 0.00059 0.00117 0.00175 1.85016 D1 3.09336 0.00009 -0.00437 -0.02745 -0.03198 3.06137 D2 -0.04710 0.00004 -0.00417 -0.02678 -0.03110 -0.07820 D3 -0.02162 0.00016 -0.00177 -0.01063 -0.01224 -0.03386 D4 3.12111 0.00011 -0.00157 -0.00995 -0.01136 3.10975 D5 3.02852 -0.00000 -0.01306 -0.08809 -0.10116 2.92736 D6 -1.08789 -0.00064 -0.01277 -0.08995 -0.10277 -1.19065 D7 0.87643 0.00047 -0.01200 -0.07671 -0.08877 0.78765 D8 -0.14380 0.00004 -0.01605 -0.10692 -0.12290 -0.26670 D9 2.02298 -0.00060 -0.01576 -0.10878 -0.12450 1.89848 D10 -2.29589 0.00050 -0.01499 -0.09553 -0.11051 -2.40640 D11 -3.13956 0.00012 0.00034 0.00880 0.00923 -3.13034 D12 -0.00553 0.00007 -0.00062 -0.00258 -0.00311 -0.00864 D13 0.03254 0.00012 0.00330 0.02740 0.03062 0.06316 D14 -3.11660 0.00007 0.00234 0.01602 0.01827 -3.09833 D15 3.14015 0.00003 -0.00019 -0.00066 -0.00085 3.13930 D16 -0.00037 -0.00002 0.00000 -0.00002 -0.00002 -0.00040 D17 2.82963 -0.00046 -0.02159 -0.17888 -0.20046 2.62917 D18 0.63009 -0.00011 -0.02186 -0.17811 -0.19993 0.43016 D19 -1.26920 -0.00095 -0.02267 -0.19146 -0.21412 -1.48332 D20 -0.36835 -0.00033 -0.02437 -0.19040 -0.21480 -0.58314 D21 -2.56788 0.00001 -0.02464 -0.18963 -0.21427 -2.78215 D22 1.81601 -0.00083 -0.02545 -0.20298 -0.22846 1.58755 D23 -3.09456 0.00008 0.00300 0.02098 0.02392 -3.07064 D24 -0.00859 0.00014 0.00030 0.01010 0.01046 0.00187 Item Value Threshold Converged? Maximum Force 0.009756 0.002500 NO RMS Force 0.002669 0.001667 NO Maximum Displacement 0.529830 0.010000 NO RMS Displacement 0.154017 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496357 0.000000 3 C 2.634324 3.954893 0.000000 4 C 1.507781 2.561031 1.507053 0.000000 5 O 2.421231 1.211576 5.029904 3.711761 0.000000 6 C 1.339596 2.402963 3.135406 2.551920 2.808060 7 O 3.704800 4.946213 1.210042 2.396271 6.062598 8 O 2.386522 1.374874 4.188239 2.706361 2.254282 9 O 2.975403 4.371056 1.369979 2.430619 5.281338 10 H 2.144092 2.892597 2.088285 1.096207 4.021059 11 H 2.135221 2.715558 2.084508 1.098978 3.906980 12 H 2.116113 3.413065 2.874944 2.839452 3.880947 13 H 2.094829 2.559400 4.207041 3.510191 2.461322 14 H 3.198633 1.887431 5.148918 3.665659 2.275998 15 H 3.910784 5.320441 1.879273 3.228209 6.238824 6 7 8 9 10 6 C 0.000000 7 O 4.232142 0.000000 8 O 3.592533 4.992142 0.000000 9 O 3.009727 2.249849 4.864846 0.000000 10 H 3.185456 2.506950 2.803932 3.285053 0.000000 11 H 3.319898 2.830454 2.414264 2.891630 1.729959 12 H 1.073228 3.887423 4.494767 2.481946 3.492242 13 H 1.075766 5.305649 3.911896 4.001160 4.071870 14 H 4.279409 5.946646 0.962118 5.784972 3.704980 15 H 3.877996 2.266147 5.760157 0.962956 3.950897 11 12 13 14 15 11 H 0.000000 12 H 3.710863 0.000000 13 H 4.175925 1.841180 0.000000 14 H 3.338520 5.256110 4.401128 0.000000 15 H 3.643545 3.198840 4.853673 6.692933 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545187 0.387702 -0.149210 2 6 0 1.945995 -0.108165 0.026680 3 6 0 -2.005833 -0.256694 -0.019921 4 6 0 -0.553503 -0.644665 -0.126805 5 8 0 2.958221 0.554281 -0.040243 6 6 0 0.416792 1.703530 -0.365150 7 8 0 -2.906770 -0.913600 -0.490015 8 8 0 1.994949 -1.457955 0.283484 9 8 0 -2.257657 0.862226 0.729375 10 1 0 -0.483450 -1.281955 -1.015975 11 1 0 -0.378175 -1.335203 0.709957 12 1 0 -0.540604 2.170762 -0.495173 13 1 0 1.290917 2.329886 -0.394403 14 1 0 2.925631 -1.682631 0.378481 15 1 0 -3.216089 0.949285 0.762744 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5470079 0.8973185 0.7555296 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.6996673397 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.036944546 A.U. after 15 cycles Convg = 0.5868D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012245777 RMS 0.003728531 Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 5.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.01077 0.01874 0.02020 0.02318 Eigenvalues --- 0.02756 0.02765 0.02829 0.03954 0.04011 Eigenvalues --- 0.04258 0.06640 0.11607 0.13987 0.14373 Eigenvalues --- 0.16014 0.16141 0.17255 0.18329 0.23751 Eigenvalues --- 0.24879 0.25543 0.25827 0.27747 0.33490 Eigenvalues --- 0.34182 0.34357 0.35936 0.37607 0.49107 Eigenvalues --- 0.53989 0.54919 0.58402 0.61496 0.76509 Eigenvalues --- 0.92747 0.93767 1.02545 1.347501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.95904 0.04096 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03300754 RMS(Int)= 0.00064170 Iteration 2 RMS(Cart)= 0.00069457 RMS(Int)= 0.00003185 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82771 -0.00004 0.00056 -0.01595 -0.01539 2.81231 R2 2.84929 0.00198 0.00013 0.00713 0.00725 2.85655 R3 2.53147 -0.00142 -0.00001 -0.00080 -0.00081 2.53066 R4 2.28955 0.00076 -0.00006 0.00464 0.00457 2.29412 R5 2.59814 -0.00923 0.00002 -0.02043 -0.02042 2.57772 R6 2.84792 0.00286 0.00045 0.00006 0.00051 2.84843 R7 2.28665 -0.00010 -0.00006 0.00310 0.00304 2.28969 R8 2.58889 -0.00971 -0.00006 -0.01959 -0.01965 2.56924 R9 2.07153 -0.00012 0.00003 -0.00082 -0.00080 2.07074 R10 2.07677 -0.00006 -0.00003 -0.00025 -0.00028 2.07649 R11 2.02811 0.00762 0.00023 0.00233 0.00256 2.03067 R12 2.03290 0.00648 0.00032 0.00125 0.00157 2.03448 R13 1.81814 0.01217 0.00050 0.00004 0.00054 1.81868 R14 1.81972 0.01225 0.00052 -0.00028 0.00024 1.81996 A1 2.04149 0.00089 -0.00058 0.00844 0.00786 2.04936 A2 2.01992 0.00281 -0.00027 0.01021 0.00993 2.02986 A3 2.22069 -0.00370 0.00088 -0.01846 -0.01758 2.20310 A4 2.20736 -0.00191 -0.00018 -0.00132 -0.00150 2.20586 A5 1.96127 -0.00124 -0.00008 0.00410 0.00402 1.96529 A6 2.11456 0.00315 0.00025 -0.00277 -0.00252 2.11204 A7 2.15341 0.00148 -0.00052 0.00622 0.00558 2.15898 A8 2.01107 -0.00615 0.00045 -0.00769 -0.00736 2.00371 A9 2.11649 0.00469 0.00011 0.00321 0.00320 2.11969 A10 2.12587 -0.00822 0.00083 -0.02073 -0.01993 2.10594 A11 1.91711 0.00250 -0.00028 0.00461 0.00430 1.92141 A12 1.90211 0.00180 0.00005 0.00065 0.00069 1.90280 A13 1.84292 0.00234 -0.00025 0.00359 0.00331 1.84622 A14 1.83538 0.00308 -0.00016 0.00676 0.00656 1.84194 A15 1.81533 -0.00055 -0.00038 0.00971 0.00929 1.82462 A16 2.13253 -0.00013 0.00019 -0.00119 -0.00100 2.13154 A17 2.09256 -0.00082 -0.00048 0.00436 0.00388 2.09644 A18 2.05792 0.00096 0.00029 -0.00324 -0.00295 2.05497 A19 1.85683 -0.00277 -0.00005 -0.00743 -0.00749 1.84934 A20 1.85016 -0.00253 -0.00007 -0.00495 -0.00503 1.84513 D1 3.06137 0.00029 0.00131 0.00430 0.00566 3.06703 D2 -0.07820 0.00015 0.00127 0.00273 0.00404 -0.07416 D3 -0.03386 0.00022 0.00050 0.00073 0.00119 -0.03267 D4 3.10975 0.00008 0.00047 -0.00085 -0.00043 3.10932 D5 2.92736 0.00032 0.00414 -0.00142 0.00275 2.93011 D6 -1.19065 -0.00082 0.00421 -0.00933 -0.00511 -1.19576 D7 0.78765 0.00082 0.00364 0.00500 0.00865 0.79630 D8 -0.26670 0.00062 0.00503 0.00362 0.00865 -0.25804 D9 1.89848 -0.00052 0.00510 -0.00429 0.00080 1.89927 D10 -2.40640 0.00112 0.00453 0.01005 0.01455 -2.39186 D11 -3.13034 0.00009 -0.00038 0.00637 0.00597 -3.12436 D12 -0.00864 0.00010 0.00013 0.00187 0.00199 -0.00666 D13 0.06316 -0.00016 -0.00125 0.00141 0.00017 0.06333 D14 -3.09833 -0.00015 -0.00075 -0.00308 -0.00382 -3.10215 D15 3.13930 0.00010 0.00003 0.00120 0.00124 3.14054 D16 -0.00040 -0.00003 0.00000 -0.00028 -0.00028 -0.00068 D17 2.62917 -0.00039 0.00821 -0.07236 -0.06414 2.56503 D18 0.43016 0.00033 0.00819 -0.06591 -0.05772 0.37244 D19 -1.48332 -0.00117 0.00877 -0.08071 -0.07197 -1.55529 D20 -0.58314 0.00003 0.00880 -0.04463 -0.03581 -0.61896 D21 -2.78215 0.00075 0.00878 -0.03818 -0.02939 -2.81154 D22 1.58755 -0.00075 0.00936 -0.05299 -0.04364 1.54391 D23 -3.07064 -0.00023 -0.00098 -0.00789 -0.00885 -3.07948 D24 0.00187 0.00005 -0.00043 0.01935 0.01890 0.02077 Item Value Threshold Converged? Maximum Force 0.012246 0.002500 NO RMS Force 0.003729 0.001667 NO Maximum Displacement 0.097115 0.010000 NO RMS Displacement 0.033046 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488212 0.000000 3 C 2.623153 3.945953 0.000000 4 C 1.511620 2.563528 1.507322 0.000000 5 O 2.414975 1.213995 5.016803 3.715785 0.000000 6 C 1.339167 2.402983 3.094395 2.543842 2.810878 7 O 3.689162 4.944813 1.211651 2.401422 6.052646 8 O 2.374005 1.364071 4.195728 2.711553 2.245172 9 O 2.951974 4.337252 1.359583 2.416601 5.242628 10 H 2.150261 2.903483 2.090732 1.095786 4.035273 11 H 2.138970 2.726408 2.089655 1.098829 3.918837 12 H 2.116294 3.411919 2.814251 2.821824 3.885268 13 H 2.097449 2.570588 4.167875 3.508790 2.474908 14 H 3.182659 1.873186 5.155703 3.670774 2.257083 15 H 3.883843 5.287346 1.866936 3.215427 6.197186 6 7 8 9 10 6 C 0.000000 7 O 4.169755 0.000000 8 O 3.583253 5.025159 0.000000 9 O 2.966350 2.244004 4.838532 0.000000 10 H 3.181638 2.507291 2.818771 3.277402 0.000000 11 H 3.312229 2.867765 2.435881 2.863578 1.735766 12 H 1.074583 3.792032 4.483392 2.432447 3.477332 13 H 1.076598 5.244057 3.912318 3.951807 4.076923 14 H 4.266205 5.982169 0.962403 5.754287 3.722117 15 H 3.819336 2.255278 5.742373 0.963083 3.942539 11 12 13 14 15 11 H 0.000000 12 H 3.689874 0.000000 13 H 4.178045 1.841414 0.000000 14 H 3.361018 5.242242 4.396486 0.000000 15 H 3.625564 3.123565 4.785933 6.671341 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541678 0.370050 -0.150825 2 6 0 1.942331 -0.102246 0.022034 3 6 0 -2.000276 -0.261772 -0.008676 4 6 0 -0.553513 -0.671223 -0.114726 5 8 0 2.945690 0.577223 -0.051295 6 6 0 0.380663 1.680629 -0.374042 7 8 0 -2.911564 -0.874057 -0.521275 8 8 0 2.016290 -1.438742 0.284707 9 8 0 -2.227333 0.836661 0.759672 10 1 0 -0.490062 -1.315013 -0.999178 11 1 0 -0.376354 -1.348109 0.732544 12 1 0 -0.590291 2.124376 -0.496784 13 1 0 1.237612 2.331090 -0.414046 14 1 0 2.953129 -1.638850 0.376948 15 1 0 -3.183983 0.945216 0.783452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5933670 0.8991494 0.7619907 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.8530763441 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.037554141 A.U. after 12 cycles Convg = 0.6894D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012527461 RMS 0.002939804 Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.01011 0.01866 0.02297 0.02492 Eigenvalues --- 0.02755 0.02774 0.02829 0.03954 0.04026 Eigenvalues --- 0.04377 0.06675 0.11412 0.14109 0.15940 Eigenvalues --- 0.16018 0.16129 0.17540 0.22362 0.23475 Eigenvalues --- 0.24910 0.25295 0.25829 0.29873 0.32077 Eigenvalues --- 0.34159 0.34328 0.36310 0.40707 0.48355 Eigenvalues --- 0.51387 0.54824 0.55869 0.59231 0.76390 Eigenvalues --- 0.78725 0.92889 0.94001 1.025891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.34502 -0.35157 0.00655 Cosine: 0.999 > 0.840 Length: 1.001 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.13820701 RMS(Int)= 0.03316797 Iteration 2 RMS(Cart)= 0.04954784 RMS(Int)= 0.00177358 Iteration 3 RMS(Cart)= 0.00243253 RMS(Int)= 0.00015696 Iteration 4 RMS(Cart)= 0.00000552 RMS(Int)= 0.00015693 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81231 0.00373 -0.00522 0.00073 -0.00449 2.80782 R2 2.85655 0.00156 0.00252 0.00557 0.00809 2.86464 R3 2.53066 -0.00052 -0.00028 -0.00129 -0.00157 2.52909 R4 2.29412 -0.00046 0.00157 -0.00260 -0.00104 2.29308 R5 2.57772 -0.00169 -0.00704 -0.00006 -0.00710 2.57062 R6 2.84843 0.00377 0.00025 0.00630 0.00655 2.85497 R7 2.28969 -0.00142 0.00104 -0.00311 -0.00207 2.28762 R8 2.56924 -0.00217 -0.00679 0.00189 -0.00490 2.56434 R9 2.07074 -0.00013 -0.00027 -0.00205 -0.00232 2.06841 R10 2.07649 0.00007 -0.00010 -0.00004 -0.00014 2.07635 R11 2.03067 0.00629 0.00092 0.01227 0.01319 2.04386 R12 2.03448 0.00596 0.00059 0.00997 0.01056 2.04503 R13 1.81868 0.01219 0.00026 0.01301 0.01327 1.83195 R14 1.81996 0.01253 0.00017 0.01288 0.01304 1.83301 A1 2.04936 -0.00130 0.00262 0.01231 0.01492 2.06428 A2 2.02986 0.00083 0.00338 0.00712 0.01049 2.04035 A3 2.20310 0.00048 -0.00592 -0.01974 -0.02567 2.17744 A4 2.20586 -0.00239 -0.00055 -0.00272 -0.00327 2.20259 A5 1.96529 -0.00147 0.00137 -0.00373 -0.00235 1.96293 A6 2.11204 0.00386 -0.00083 0.00645 0.00562 2.11766 A7 2.15898 -0.00003 0.00184 0.02412 0.02552 2.18451 A8 2.00371 -0.00333 -0.00247 -0.03469 -0.03758 1.96614 A9 2.11969 0.00331 0.00112 0.00830 0.00901 2.12870 A10 2.10594 -0.00402 -0.00674 -0.05248 -0.05948 2.04646 A11 1.92141 0.00100 0.00144 0.00868 0.00983 1.93124 A12 1.90280 0.00081 0.00025 0.00274 0.00299 1.90579 A13 1.84622 0.00125 0.00110 0.01001 0.01071 1.85694 A14 1.84194 0.00176 0.00224 0.02087 0.02277 1.86471 A15 1.82462 -0.00039 0.00314 0.02022 0.02301 1.84763 A16 2.13154 0.00038 -0.00031 0.00013 -0.00019 2.13135 A17 2.09644 -0.00142 0.00126 -0.00028 0.00098 2.09743 A18 2.05497 0.00104 -0.00097 0.00011 -0.00086 2.05411 A19 1.84934 -0.00094 -0.00259 -0.00969 -0.01228 1.83706 A20 1.84513 -0.00074 -0.00175 -0.00761 -0.00935 1.83578 D1 3.06703 0.00023 0.00216 -0.01471 -0.01259 3.05444 D2 -0.07416 0.00016 0.00160 -0.01834 -0.01678 -0.09094 D3 -0.03267 0.00019 0.00049 -0.00662 -0.00610 -0.03877 D4 3.10932 0.00012 -0.00007 -0.01026 -0.01029 3.09903 D5 2.93011 0.00027 0.00161 -0.07263 -0.07095 2.85916 D6 -1.19576 -0.00033 -0.00109 -0.09374 -0.09479 -1.29055 D7 0.79630 0.00020 0.00356 -0.06336 -0.05992 0.73638 D8 -0.25804 0.00032 0.00379 -0.08078 -0.07691 -0.33495 D9 1.89927 -0.00028 0.00109 -0.10189 -0.10075 1.79853 D10 -2.39186 0.00024 0.00574 -0.07151 -0.06587 -2.45773 D11 -3.12436 -0.00025 0.00200 0.00160 0.00362 -3.12074 D12 -0.00666 0.00002 0.00071 -0.00021 0.00052 -0.00614 D13 0.06333 -0.00025 -0.00014 0.00954 0.00938 0.07271 D14 -3.10215 0.00002 -0.00144 0.00773 0.00628 -3.09587 D15 3.14054 0.00006 0.00043 0.00276 0.00320 -3.13945 D16 -0.00068 -0.00001 -0.00010 -0.00065 -0.00076 -0.00143 D17 2.56503 0.00009 -0.02082 -0.24286 -0.26346 2.30156 D18 0.37244 0.00064 -0.01861 -0.22376 -0.24223 0.13021 D19 -1.55529 -0.00015 -0.02343 -0.25878 -0.28237 -1.83765 D20 -0.61896 -0.00110 -0.01095 -0.30315 -0.31401 -0.93296 D21 -2.81154 -0.00056 -0.00874 -0.28405 -0.29278 -3.10432 D22 1.54391 -0.00134 -0.01356 -0.31906 -0.33291 1.21100 D23 -3.07948 0.00046 -0.00321 0.03962 0.03618 -3.04331 D24 0.02077 -0.00079 0.00645 -0.01872 -0.01203 0.00874 Item Value Threshold Converged? Maximum Force 0.012527 0.002500 NO RMS Force 0.002940 0.001667 NO Maximum Displacement 0.487005 0.010000 NO RMS Displacement 0.170967 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485833 0.000000 3 C 2.584173 3.920348 0.000000 4 C 1.515901 2.576734 1.510786 0.000000 5 O 2.410353 1.213447 4.976291 3.724988 0.000000 6 C 1.338334 2.407989 3.008110 2.530287 2.816537 7 O 3.605293 4.929535 1.210555 2.419597 5.994538 8 O 2.367068 1.360312 4.196325 2.727439 2.244911 9 O 2.968872 4.266293 1.356990 2.388094 5.191349 10 H 2.160187 2.968169 2.100954 1.094556 4.087524 11 H 2.144851 2.727341 2.109867 1.098756 3.924175 12 H 2.121334 3.421630 2.704122 2.798121 3.898011 13 H 2.101949 2.584111 4.085471 3.506771 2.488343 14 H 3.177230 1.866606 5.160237 3.692702 2.248676 15 H 3.881478 5.220886 1.863260 3.197924 6.136877 6 7 8 9 10 6 C 0.000000 7 O 3.944675 0.000000 8 O 3.580671 5.118742 0.000000 9 O 3.097057 2.246373 4.683212 0.000000 10 H 3.141401 2.521107 2.928761 3.284145 0.000000 11 H 3.320364 3.002706 2.417483 2.697663 1.750063 12 H 1.081565 3.472716 4.482757 2.682619 3.400187 13 H 1.082186 5.019913 3.920457 4.061874 4.058406 14 H 4.264666 6.085590 0.969427 5.592498 3.839779 15 H 3.879832 2.253751 5.619695 0.969985 3.955659 11 12 13 14 15 11 H 0.000000 12 H 3.695555 0.000000 13 H 4.197199 1.851693 0.000000 14 H 3.353560 5.244894 4.402701 0.000000 15 H 3.510267 3.263069 4.830836 6.540414 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527886 0.352791 -0.184007 2 6 0 1.933740 -0.084592 0.015919 3 6 0 -1.983326 -0.237659 -0.031921 4 6 0 -0.557280 -0.705473 -0.205176 5 8 0 2.917773 0.624126 -0.027105 6 6 0 0.323625 1.659313 -0.389964 7 8 0 -2.914895 -0.566868 -0.731381 8 8 0 2.032452 -1.417398 0.269557 9 8 0 -2.153013 0.520871 1.080401 10 1 0 -0.528777 -1.268919 -1.143135 11 1 0 -0.363491 -1.437548 0.590925 12 1 0 -0.666770 2.072002 -0.526308 13 1 0 1.160214 2.345713 -0.399900 14 1 0 2.980337 -1.585924 0.383146 15 1 0 -3.107904 0.682551 1.134387 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6009872 0.8892432 0.7904975 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.5546778798 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.038489777 A.U. after 15 cycles Convg = 0.9080D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005968277 RMS 0.001616655 Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 7.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00131 0.00947 0.01866 0.02275 0.02738 Eigenvalues --- 0.02766 0.02833 0.03651 0.03953 0.04050 Eigenvalues --- 0.04752 0.06692 0.10855 0.13914 0.15723 Eigenvalues --- 0.16004 0.16037 0.17829 0.21025 0.23141 Eigenvalues --- 0.24713 0.25010 0.25829 0.29991 0.30501 Eigenvalues --- 0.34146 0.34445 0.35829 0.39770 0.46420 Eigenvalues --- 0.49940 0.54824 0.55460 0.59057 0.70714 Eigenvalues --- 0.76542 0.92858 0.93883 1.027131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97012 0.16581 -0.86195 0.72602 Cosine: 0.773 > 0.710 Length: 1.266 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04853226 RMS(Int)= 0.00098458 Iteration 2 RMS(Cart)= 0.00150110 RMS(Int)= 0.00023000 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00022999 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80782 0.00471 0.00798 0.00904 0.01702 2.82484 R2 2.86464 0.00030 0.00304 -0.00122 0.00182 2.86646 R3 2.52909 0.00008 -0.00030 -0.00007 -0.00038 2.52871 R4 2.29308 0.00087 -0.00049 -0.00140 -0.00190 2.29118 R5 2.57062 0.00100 -0.00229 0.00666 0.00437 2.57499 R6 2.85497 0.00228 0.00790 0.00273 0.01063 2.86561 R7 2.28762 -0.00018 -0.00065 -0.00184 -0.00249 2.28513 R8 2.56434 0.00090 -0.00353 0.00782 0.00429 2.56863 R9 2.06841 0.00037 0.00046 0.00032 0.00078 2.06919 R10 2.07635 -0.00115 -0.00050 -0.00285 -0.00334 2.07301 R11 2.04386 0.00217 0.00410 0.00345 0.00755 2.05141 R12 2.04503 0.00189 0.00558 0.00195 0.00753 2.05256 R13 1.83195 0.00571 0.00846 0.00491 0.01337 1.84532 R14 1.83301 0.00597 0.00887 0.00497 0.01384 1.84684 A1 2.06428 -0.00154 -0.00964 0.00073 -0.00886 2.05542 A2 2.04035 -0.00011 -0.00382 0.00143 -0.00235 2.03799 A3 2.17744 0.00166 0.01401 -0.00240 0.01164 2.18907 A4 2.20259 -0.00209 -0.00323 -0.00309 -0.00632 2.19626 A5 1.96293 -0.00044 -0.00077 -0.00192 -0.00270 1.96023 A6 2.11766 0.00253 0.00400 0.00504 0.00903 2.12668 A7 2.18451 -0.00125 -0.00926 0.00807 -0.00203 2.18248 A8 1.96614 -0.00013 0.00809 -0.00930 -0.00205 1.96409 A9 2.12870 0.00155 0.00204 0.00668 0.00787 2.13657 A10 2.04646 -0.00145 0.01374 -0.02309 -0.00917 2.03729 A11 1.93124 -0.00048 -0.00459 -0.00181 -0.00640 1.92484 A12 1.90579 0.00065 0.00092 0.00412 0.00531 1.91109 A13 1.85694 0.00116 -0.00434 0.01035 0.00601 1.86295 A14 1.86471 0.00016 -0.00254 0.00435 0.00226 1.86697 A15 1.84763 0.00012 -0.00625 0.00937 0.00334 1.85097 A16 2.13135 0.00045 0.00326 0.00032 0.00356 2.13491 A17 2.09743 -0.00071 -0.00797 -0.00028 -0.00826 2.08917 A18 2.05411 0.00027 0.00481 0.00014 0.00495 2.05906 A19 1.83706 0.00138 -0.00158 0.00673 0.00515 1.84221 A20 1.83578 0.00200 -0.00168 0.00950 0.00782 1.84360 D1 3.05444 0.00029 0.02437 -0.00676 0.01791 3.07235 D2 -0.09094 0.00047 0.02363 0.00011 0.02404 -0.06690 D3 -0.03877 0.00006 0.00923 -0.00152 0.00742 -0.03136 D4 3.09903 0.00024 0.00850 0.00535 0.01354 3.11257 D5 2.85916 0.00007 0.07594 -0.03972 0.03615 2.89530 D6 -1.29055 0.00012 0.07675 -0.04492 0.03197 -1.25858 D7 0.73638 0.00038 0.06742 -0.03216 0.03547 0.77185 D8 -0.33495 0.00026 0.09270 -0.04528 0.04715 -0.28780 D9 1.79853 0.00031 0.09351 -0.05048 0.04298 1.84151 D10 -2.45773 0.00056 0.08418 -0.03772 0.04648 -2.41125 D11 -3.12074 -0.00039 -0.00600 -0.00991 -0.01604 -3.13678 D12 -0.00614 -0.00003 0.00252 -0.00182 0.00057 -0.00557 D13 0.07271 -0.00053 -0.02249 -0.00440 -0.02676 0.04595 D14 -3.09587 -0.00018 -0.01397 0.00369 -0.01016 -3.10603 D15 -3.13945 -0.00006 0.00069 -0.00301 -0.00233 3.14140 D16 -0.00143 0.00010 0.00000 0.00346 0.00347 0.00204 D17 2.30156 -0.00145 0.14469 -0.17841 -0.03373 2.26784 D18 0.13021 -0.00073 0.14455 -0.16818 -0.02370 0.10651 D19 -1.83765 -0.00146 0.15411 -0.18544 -0.03126 -1.86892 D20 -0.93296 0.00081 0.16046 -0.11237 0.04809 -0.88488 D21 -3.10432 0.00152 0.16032 -0.10214 0.05812 -3.04620 D22 1.21100 0.00079 0.16988 -0.11940 0.05055 1.26155 D23 -3.04331 -0.00163 -0.01965 -0.03839 -0.05804 -3.10135 D24 0.00874 0.00037 -0.00467 0.02537 0.02072 0.02945 Item Value Threshold Converged? Maximum Force 0.005968 0.002500 NO RMS Force 0.001617 0.001667 YES Maximum Displacement 0.139022 0.010000 NO RMS Displacement 0.048769 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494841 0.000000 3 C 2.582528 3.929563 0.000000 4 C 1.516864 2.578403 1.516414 0.000000 5 O 2.413880 1.212443 4.979831 3.725038 0.000000 6 C 1.338135 2.413911 3.006469 2.538605 2.815560 7 O 3.592652 4.924651 1.209237 2.422344 5.983630 8 O 2.374446 1.362625 4.206745 2.721478 2.251752 9 O 2.941588 4.271608 1.359258 2.393097 5.177920 10 H 2.156732 2.948381 2.110666 1.094966 4.073024 11 H 2.148260 2.740784 2.115160 1.096987 3.932096 12 H 2.126594 3.433510 2.706587 2.816291 3.900923 13 H 2.100150 2.579392 4.088510 3.513086 2.474510 14 H 3.194387 1.877164 5.178309 3.694731 2.265974 15 H 3.855857 5.229017 1.875779 3.215317 6.121249 6 7 8 9 10 6 C 0.000000 7 O 3.933505 0.000000 8 O 3.586764 5.113371 0.000000 9 O 3.027314 2.252125 4.723422 0.000000 10 H 3.159586 2.529183 2.880175 3.291172 0.000000 11 H 3.317620 3.016120 2.441967 2.726363 1.751182 12 H 1.085562 3.466102 4.495471 2.590937 3.434153 13 H 1.086168 5.012378 3.918131 4.000300 4.071205 14 H 4.280795 6.086687 0.976500 5.641213 3.799609 15 H 3.800588 2.272388 5.670543 0.977308 3.977137 11 12 13 14 15 11 H 0.000000 12 H 3.698922 0.000000 13 H 4.192235 1.861295 0.000000 14 H 3.381095 5.266966 4.409126 0.000000 15 H 3.558703 3.151031 4.754911 6.599960 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516591 0.344253 -0.175262 2 6 0 1.938235 -0.076835 0.014903 3 6 0 -1.986520 -0.269514 -0.010407 4 6 0 -0.549631 -0.734303 -0.147637 5 8 0 2.907842 0.648384 -0.047837 6 6 0 0.298383 1.645005 -0.401173 7 8 0 -2.900846 -0.621315 -0.719278 8 8 0 2.052763 -1.409667 0.274112 9 8 0 -2.157651 0.595526 1.024002 10 1 0 -0.499900 -1.340676 -1.058016 11 1 0 -0.354318 -1.420980 0.685255 12 1 0 -0.698334 2.049502 -0.547399 13 1 0 1.137528 2.333915 -0.432775 14 1 0 3.009432 -1.574579 0.379657 15 1 0 -3.113622 0.797762 1.042736 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5972501 0.8939714 0.7877976 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.3491928271 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.038790011 A.U. after 13 cycles Convg = 0.5261D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001707591 RMS 0.000730102 Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.93D-01 RLast= 1.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00132 0.00849 0.01860 0.02240 0.02747 Eigenvalues --- 0.02770 0.02840 0.03953 0.03958 0.04528 Eigenvalues --- 0.04959 0.06795 0.10737 0.14035 0.15915 Eigenvalues --- 0.16016 0.16040 0.17476 0.21574 0.23147 Eigenvalues --- 0.24774 0.24957 0.25779 0.29926 0.30928 Eigenvalues --- 0.34159 0.34347 0.36095 0.39982 0.47659 Eigenvalues --- 0.50337 0.54609 0.55436 0.60610 0.71538 Eigenvalues --- 0.76538 0.92874 0.93849 1.024231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.77245 0.43260 -0.24395 -0.04130 0.08020 Cosine: 0.693 > 0.500 Length: 1.426 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03703947 RMS(Int)= 0.00123151 Iteration 2 RMS(Cart)= 0.00167378 RMS(Int)= 0.00007579 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00007577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82484 0.00036 -0.00310 0.00225 -0.00085 2.82399 R2 2.86646 0.00035 0.00122 0.00039 0.00160 2.86806 R3 2.52871 -0.00038 -0.00023 -0.00058 -0.00082 2.52789 R4 2.29118 0.00109 -0.00009 0.00199 0.00190 2.29309 R5 2.57499 -0.00171 -0.00163 -0.00336 -0.00498 2.57000 R6 2.86561 0.00014 -0.00021 0.00067 0.00046 2.86607 R7 2.28513 0.00080 -0.00010 0.00127 0.00117 2.28630 R8 2.56863 -0.00148 -0.00133 -0.00283 -0.00416 2.56447 R9 2.06919 -0.00009 -0.00057 0.00031 -0.00026 2.06893 R10 2.07301 0.00005 0.00069 -0.00196 -0.00126 2.07174 R11 2.05141 -0.00116 0.00135 -0.00140 -0.00005 2.05136 R12 2.05256 -0.00087 0.00102 -0.00180 -0.00079 2.05177 R13 1.84532 -0.00102 0.00063 -0.00049 0.00014 1.84546 R14 1.84684 -0.00098 0.00054 -0.00049 0.00005 1.84689 A1 2.05542 -0.00112 0.00364 -0.00263 0.00102 2.05644 A2 2.03799 -0.00055 0.00176 0.00052 0.00230 2.04029 A3 2.18907 0.00167 -0.00550 0.00218 -0.00331 2.18576 A4 2.19626 -0.00018 0.00048 -0.00308 -0.00259 2.19367 A5 1.96023 -0.00035 -0.00018 0.00011 -0.00007 1.96017 A6 2.12668 0.00053 -0.00031 0.00297 0.00266 2.12935 A7 2.18248 -0.00047 0.00446 -0.00192 0.00282 2.18530 A8 1.96409 0.00083 -0.00607 0.00035 -0.00544 1.95865 A9 2.13657 -0.00039 0.00014 0.00159 0.00201 2.13857 A10 2.03729 0.00135 -0.00771 -0.00462 -0.01238 2.02491 A11 1.92484 -0.00032 0.00276 -0.00383 -0.00115 1.92369 A12 1.91109 -0.00085 -0.00052 -0.00064 -0.00109 1.91000 A13 1.86295 -0.00070 0.00021 0.00141 0.00146 1.86441 A14 1.86697 0.00028 0.00360 0.00450 0.00807 1.87504 A15 1.85097 0.00018 0.00284 0.00427 0.00704 1.85802 A16 2.13491 0.00023 -0.00044 0.00094 0.00051 2.13542 A17 2.08917 -0.00001 0.00099 0.00094 0.00194 2.09111 A18 2.05906 -0.00022 -0.00061 -0.00188 -0.00249 2.05657 A19 1.84221 0.00025 -0.00350 0.00585 0.00234 1.84455 A20 1.84360 0.00027 -0.00364 0.00783 0.00419 1.84779 D1 3.07235 0.00026 -0.00431 0.01200 0.00773 3.08008 D2 -0.06690 0.00013 -0.00657 0.01223 0.00571 -0.06120 D3 -0.03136 0.00028 -0.00200 0.00980 0.00775 -0.02360 D4 3.11257 0.00015 -0.00426 0.01003 0.00573 3.11830 D5 2.89530 0.00048 -0.01477 0.02140 0.00662 2.90192 D6 -1.25858 0.00029 -0.01827 0.01668 -0.00154 -1.26011 D7 0.77185 -0.00017 -0.01357 0.01927 0.00570 0.77755 D8 -0.28780 0.00041 -0.01698 0.02376 0.00674 -0.28106 D9 1.84151 0.00021 -0.02048 0.01904 -0.00141 1.84009 D10 -2.41125 -0.00025 -0.01579 0.02163 0.00582 -2.40543 D11 -3.13678 0.00019 0.00342 0.00114 0.00454 -3.13224 D12 -0.00557 -0.00001 0.00015 -0.00008 0.00005 -0.00553 D13 0.04595 0.00028 0.00555 -0.00113 0.00444 0.05040 D14 -3.10603 0.00008 0.00228 -0.00235 -0.00005 -3.10608 D15 3.14140 0.00003 0.00121 -0.00042 0.00080 -3.14099 D16 0.00204 -0.00008 -0.00093 -0.00019 -0.00114 0.00090 D17 2.26784 0.00060 -0.02778 -0.04565 -0.07341 2.19443 D18 0.10651 0.00065 -0.02600 -0.03851 -0.06450 0.04201 D19 -1.86892 0.00063 -0.03081 -0.04610 -0.07700 -1.94591 D20 -0.88488 -0.00144 -0.05671 -0.04412 -0.10077 -0.98565 D21 -3.04620 -0.00139 -0.05493 -0.03698 -0.09186 -3.13807 D22 1.26155 -0.00141 -0.05975 -0.04456 -0.10435 1.15720 D23 -3.10135 0.00088 0.01905 -0.00985 0.00928 -3.09207 D24 0.02945 -0.00111 -0.00876 -0.00839 -0.01722 0.01223 Item Value Threshold Converged? Maximum Force 0.001708 0.002500 YES RMS Force 0.000730 0.001667 YES Maximum Displacement 0.133972 0.010000 NO RMS Displacement 0.036965 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494391 0.000000 3 C 2.573553 3.924471 0.000000 4 C 1.517712 2.579539 1.516658 0.000000 5 O 2.412757 1.213450 4.971084 3.726381 0.000000 6 C 1.337703 2.414857 2.986740 2.536831 2.815272 7 O 3.564591 4.908978 1.209855 2.424846 5.957293 8 O 2.371869 1.359987 4.208155 2.721551 2.251927 9 O 2.968547 4.282922 1.357057 2.387188 5.196890 10 H 2.156544 2.949405 2.111879 1.094829 4.076272 11 H 2.147704 2.743121 2.120940 1.096318 3.933749 12 H 2.126472 3.434183 2.681172 2.813254 3.900626 13 H 2.100581 2.583311 4.068640 3.512548 2.477051 14 H 3.193253 1.876534 5.179544 3.695179 2.268819 15 H 3.872463 5.235689 1.876743 3.212842 6.131933 6 7 8 9 10 6 C 0.000000 7 O 3.873756 0.000000 8 O 3.584707 5.121637 0.000000 9 O 3.085802 2.251929 4.710783 0.000000 10 H 3.156596 2.532122 2.879099 3.288881 0.000000 11 H 3.313903 3.048581 2.448451 2.679123 1.755167 12 H 1.085533 3.389412 4.492980 2.667216 3.430769 13 H 1.085752 4.949309 3.919148 4.057965 4.069650 14 H 4.280967 6.094587 0.976576 5.628783 3.799527 15 H 3.836690 2.276366 5.661868 0.977333 3.978685 11 12 13 14 15 11 H 0.000000 12 H 3.692161 0.000000 13 H 4.190752 1.859519 0.000000 14 H 3.386408 5.266564 4.413129 0.000000 15 H 3.527053 3.199882 4.790970 6.590844 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515308 0.345117 -0.171636 2 6 0 1.938123 -0.072672 0.013441 3 6 0 -1.981711 -0.259850 -0.023042 4 6 0 -0.548456 -0.737312 -0.157428 5 8 0 2.903266 0.661327 -0.033545 6 6 0 0.289175 1.646700 -0.381866 7 8 0 -2.883913 -0.539561 -0.779047 8 8 0 2.057997 -1.406746 0.248899 9 8 0 -2.168545 0.496957 1.087786 10 1 0 -0.496931 -1.330565 -1.076148 11 1 0 -0.353797 -1.429223 0.670389 12 1 0 -0.710128 2.047930 -0.518933 13 1 0 1.122448 2.342357 -0.405848 14 1 0 3.014825 -1.571321 0.354240 15 1 0 -3.121488 0.713108 1.106748 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5937231 0.8906293 0.7931334 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.4048781887 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039007599 A.U. after 13 cycles Convg = 0.3848D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001306131 RMS 0.000409345 Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 2.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00526 0.01865 0.02189 0.02750 Eigenvalues --- 0.02770 0.02843 0.03908 0.03954 0.04754 Eigenvalues --- 0.05590 0.06799 0.10661 0.13916 0.15904 Eigenvalues --- 0.16025 0.16067 0.17512 0.21613 0.23425 Eigenvalues --- 0.24773 0.24953 0.25874 0.29226 0.31418 Eigenvalues --- 0.34165 0.34351 0.36257 0.39896 0.47171 Eigenvalues --- 0.50310 0.54507 0.55527 0.58610 0.73344 Eigenvalues --- 0.76571 0.92867 0.93933 1.031991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.17546 -0.83891 -0.36911 0.05380 0.16412 DIIS coeff's: -0.18535 Cosine: 0.755 > 0.500 Length: 1.578 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.06953546 RMS(Int)= 0.00452576 Iteration 2 RMS(Cart)= 0.00549482 RMS(Int)= 0.00009388 Iteration 3 RMS(Cart)= 0.00003045 RMS(Int)= 0.00009210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009210 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82399 0.00070 0.00201 0.00304 0.00505 2.82904 R2 2.86806 0.00014 0.00180 -0.00007 0.00173 2.86979 R3 2.52789 -0.00004 -0.00099 -0.00028 -0.00127 2.52662 R4 2.29309 -0.00023 0.00202 -0.00130 0.00072 2.29381 R5 2.57000 -0.00028 -0.00466 0.00042 -0.00424 2.56576 R6 2.86607 -0.00022 0.00187 -0.00193 -0.00006 2.86601 R7 2.28630 -0.00001 0.00095 -0.00045 0.00051 2.28680 R8 2.56447 -0.00011 -0.00345 0.00079 -0.00266 2.56181 R9 2.06893 -0.00006 -0.00011 -0.00068 -0.00079 2.06814 R10 2.07174 0.00008 -0.00249 0.00078 -0.00172 2.07002 R11 2.05136 -0.00080 0.00104 -0.00053 0.00051 2.05187 R12 2.05177 -0.00060 -0.00015 -0.00065 -0.00080 2.05097 R13 1.84546 -0.00106 0.00200 -0.00101 0.00099 1.84645 R14 1.84689 -0.00109 0.00194 -0.00123 0.00071 1.84760 A1 2.05644 -0.00079 0.00052 -0.00126 -0.00075 2.05569 A2 2.04029 -0.00052 0.00302 -0.00154 0.00147 2.04176 A3 2.18576 0.00131 -0.00351 0.00280 -0.00072 2.18504 A4 2.19367 0.00023 -0.00431 0.00164 -0.00267 2.19100 A5 1.96017 -0.00020 -0.00047 -0.00095 -0.00142 1.95875 A6 2.12935 -0.00004 0.00478 -0.00069 0.00409 2.13343 A7 2.18530 -0.00022 0.00429 0.00255 0.00659 2.19189 A8 1.95865 0.00062 -0.00805 -0.00287 -0.01117 1.94748 A9 2.13857 -0.00040 0.00430 0.00063 0.00469 2.14326 A10 2.02491 0.00099 -0.01988 -0.00316 -0.02318 2.00172 A11 1.92369 -0.00027 -0.00249 0.00062 -0.00198 1.92171 A12 1.91000 -0.00043 0.00018 -0.00166 -0.00144 1.90856 A13 1.86441 -0.00038 0.00460 -0.00122 0.00310 1.86751 A14 1.87504 -0.00008 0.01035 0.00429 0.01443 1.88947 A15 1.85802 0.00012 0.01059 0.00162 0.01203 1.87004 A16 2.13542 0.00012 0.00092 0.00008 0.00099 2.13641 A17 2.09111 -0.00006 0.00171 -0.00005 0.00165 2.09276 A18 2.05657 -0.00006 -0.00262 0.00001 -0.00262 2.05394 A19 1.84455 0.00010 0.00497 -0.00057 0.00440 1.84895 A20 1.84779 -0.00004 0.00807 -0.00335 0.00472 1.85250 D1 3.08008 0.00020 0.00972 0.01222 0.02187 3.10195 D2 -0.06120 0.00019 0.00966 0.01114 0.02073 -0.04047 D3 -0.02360 0.00017 0.00956 0.01213 0.02177 -0.00184 D4 3.11830 0.00016 0.00951 0.01105 0.02063 3.13893 D5 2.90192 0.00031 0.00356 0.03497 0.03852 2.94044 D6 -1.26011 0.00031 -0.00711 0.03153 0.02448 -1.23564 D7 0.77755 0.00005 0.00431 0.03287 0.03708 0.81462 D8 -0.28106 0.00029 0.00370 0.03495 0.03868 -0.24238 D9 1.84009 0.00029 -0.00698 0.03151 0.02464 1.86473 D10 -2.40543 0.00003 0.00445 0.03286 0.03724 -2.36819 D11 -3.13224 -0.00003 0.00166 -0.00239 -0.00070 -3.13294 D12 -0.00553 -0.00000 -0.00031 0.00075 0.00048 -0.00505 D13 0.05040 -0.00000 0.00159 -0.00238 -0.00082 0.04958 D14 -3.10608 0.00003 -0.00037 0.00076 0.00036 -3.10572 D15 -3.14099 -0.00001 -0.00008 -0.00008 -0.00017 -3.14116 D16 0.00090 -0.00002 -0.00015 -0.00112 -0.00126 -0.00036 D17 2.19443 -0.00018 -0.12758 -0.05837 -0.18587 2.00855 D18 0.04201 -0.00020 -0.11419 -0.05607 -0.17017 -0.12816 D19 -1.94591 -0.00012 -0.13305 -0.05937 -0.19254 -2.13846 D20 -0.98565 -0.00033 -0.13261 -0.04966 -0.18222 -1.16786 D21 -3.13807 -0.00035 -0.11922 -0.04736 -0.16652 2.97860 D22 1.15720 -0.00027 -0.13808 -0.05065 -0.18889 0.96831 D23 -3.09207 -0.00011 -0.00555 -0.01108 -0.01668 -3.10874 D24 0.01223 -0.00025 -0.01054 -0.00258 -0.01308 -0.00084 Item Value Threshold Converged? Maximum Force 0.001306 0.002500 YES RMS Force 0.000409 0.001667 YES Maximum Displacement 0.305696 0.010000 NO RMS Displacement 0.069809 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497064 0.000000 3 C 2.555491 3.918151 0.000000 4 C 1.518627 2.582022 1.516628 0.000000 5 O 2.413895 1.213832 4.957445 3.728735 0.000000 6 C 1.337030 2.417708 2.951573 2.536601 2.816596 7 O 3.489360 4.859700 1.210124 2.429114 5.882734 8 O 2.371188 1.357742 4.214410 2.720439 2.252793 9 O 3.024809 4.328151 1.355650 2.377082 5.254867 10 H 2.155603 2.938847 2.113878 1.094412 4.073202 11 H 2.146776 2.756329 2.130988 1.095409 3.941162 12 H 2.126665 3.437552 2.637385 2.813454 3.902189 13 H 2.100614 2.587509 4.034259 3.512857 2.480060 14 H 3.195895 1.877960 5.186163 3.695198 2.275186 15 H 3.899466 5.263186 1.878999 3.208460 6.163456 6 7 8 9 10 6 C 0.000000 7 O 3.733532 0.000000 8 O 3.583966 5.123554 0.000000 9 O 3.188832 2.253783 4.721777 0.000000 10 H 3.163103 2.544903 2.847922 3.277448 0.000000 11 H 3.303370 3.118616 2.479387 2.597593 1.761957 12 H 1.085805 3.218667 4.492724 2.787222 3.444209 13 H 1.085328 4.799895 3.920567 4.167811 4.074074 14 H 4.284776 6.094540 0.977100 5.643367 3.771126 15 H 3.884036 2.284317 5.676160 0.977710 3.975718 11 12 13 14 15 11 H 0.000000 12 H 3.675861 0.000000 13 H 4.183731 1.857917 0.000000 14 H 3.414147 5.270359 4.420306 0.000000 15 H 3.480685 3.253491 4.844687 6.607867 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507581 0.348060 -0.144908 2 6 0 1.939825 -0.058810 0.011088 3 6 0 -1.972855 -0.258368 -0.043844 4 6 0 -0.542415 -0.748997 -0.159102 5 8 0 2.892057 0.693892 0.001952 6 6 0 0.261487 1.652380 -0.305649 7 8 0 -2.824502 -0.364103 -0.897024 8 8 0 2.078301 -1.399996 0.170803 9 8 0 -2.215151 0.291166 1.171513 10 1 0 -0.474768 -1.322496 -1.088758 11 1 0 -0.351003 -1.445333 0.664549 12 1 0 -0.744443 2.045149 -0.418823 13 1 0 1.083373 2.361167 -0.313577 14 1 0 3.037499 -1.561541 0.263364 15 1 0 -3.158035 0.549782 1.169779 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5822348 0.8864941 0.8015407 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.4678265770 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039209274 A.U. after 13 cycles Convg = 0.5662D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001553185 RMS 0.000524950 Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 4.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00381 0.01869 0.02183 0.02769 Eigenvalues --- 0.02781 0.02846 0.03904 0.03954 0.04937 Eigenvalues --- 0.06268 0.06821 0.10460 0.14059 0.15907 Eigenvalues --- 0.16050 0.16079 0.17683 0.21684 0.23492 Eigenvalues --- 0.24735 0.25211 0.26150 0.28702 0.31530 Eigenvalues --- 0.34167 0.34353 0.36074 0.39899 0.46438 Eigenvalues --- 0.50068 0.54870 0.57142 0.58128 0.73362 Eigenvalues --- 0.76569 0.92859 0.93928 1.034221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.07562 -1.35860 0.36157 -0.20790 0.16072 DIIS coeff's: 0.06023 -0.09163 Cosine: 0.971 > 0.500 Length: 1.592 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.07731387 RMS(Int)= 0.00495210 Iteration 2 RMS(Cart)= 0.00549434 RMS(Int)= 0.00006345 Iteration 3 RMS(Cart)= 0.00003318 RMS(Int)= 0.00005807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005807 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82904 -0.00052 0.00586 -0.00164 0.00422 2.83326 R2 2.86979 0.00005 0.00044 0.00035 0.00079 2.87058 R3 2.52662 0.00040 -0.00096 0.00068 -0.00028 2.52634 R4 2.29381 -0.00102 0.00051 -0.00114 -0.00063 2.29318 R5 2.56576 0.00065 -0.00257 0.00027 -0.00230 2.56347 R6 2.86601 -0.00027 -0.00120 -0.00019 -0.00139 2.86462 R7 2.28680 -0.00062 0.00053 -0.00071 -0.00019 2.28662 R8 2.56181 0.00082 -0.00120 0.00065 -0.00055 2.56125 R9 2.06814 0.00012 -0.00050 0.00039 -0.00011 2.06803 R10 2.07002 0.00006 -0.00168 0.00030 -0.00138 2.06864 R11 2.05187 -0.00059 -0.00099 0.00035 -0.00064 2.05123 R12 2.05097 -0.00033 -0.00208 0.00073 -0.00135 2.04963 R13 1.84645 -0.00155 -0.00073 -0.00093 -0.00166 1.84479 R14 1.84760 -0.00148 -0.00100 -0.00068 -0.00168 1.84592 A1 2.05569 -0.00051 -0.00218 -0.00176 -0.00396 2.05173 A2 2.04176 -0.00028 0.00032 0.00062 0.00092 2.04268 A3 2.18504 0.00080 0.00188 0.00143 0.00330 2.18834 A4 2.19100 0.00067 -0.00186 0.00219 0.00033 2.19133 A5 1.95875 -0.00010 -0.00111 -0.00124 -0.00235 1.95640 A6 2.13343 -0.00057 0.00298 -0.00096 0.00202 2.13545 A7 2.19189 -0.00021 0.00418 -0.00002 0.00397 2.19587 A8 1.94748 0.00135 -0.00701 0.00403 -0.00316 1.94432 A9 2.14326 -0.00112 0.00379 -0.00390 -0.00029 2.14298 A10 2.00172 0.00067 -0.01694 -0.00429 -0.02126 1.98046 A11 1.92171 -0.00041 -0.00283 -0.00298 -0.00582 1.91589 A12 1.90856 0.00001 -0.00131 0.00194 0.00069 1.90925 A13 1.86751 0.00009 0.00267 0.00387 0.00639 1.87389 A14 1.88947 -0.00035 0.01103 0.00372 0.01466 1.90414 A15 1.87004 -0.00005 0.00938 -0.00209 0.00721 1.87725 A16 2.13641 -0.00005 0.00077 -0.00099 -0.00024 2.13617 A17 2.09276 -0.00008 0.00164 -0.00091 0.00071 2.09347 A18 2.05394 0.00013 -0.00236 0.00197 -0.00041 2.05353 A19 1.84895 -0.00037 0.00594 -0.00461 0.00133 1.85028 A20 1.85250 -0.00018 0.00572 -0.00172 0.00400 1.85650 D1 3.10195 0.00012 0.02162 0.01194 0.03351 3.13547 D2 -0.04047 0.00018 0.02202 0.01210 0.03408 -0.00639 D3 -0.00184 0.00001 0.02151 0.00392 0.02548 0.02364 D4 3.13893 0.00007 0.02191 0.00409 0.02604 -3.11822 D5 2.94044 0.00007 0.04239 0.02608 0.06844 3.00888 D6 -1.23564 0.00034 0.03196 0.02589 0.05790 -1.17773 D7 0.81462 0.00004 0.04094 0.02276 0.06365 0.87827 D8 -0.24238 0.00015 0.04236 0.03480 0.07715 -0.16523 D9 1.86473 0.00043 0.03193 0.03461 0.06661 1.93134 D10 -2.36819 0.00013 0.04091 0.03148 0.07236 -2.29584 D11 -3.13294 -0.00024 -0.00274 -0.01048 -0.01319 3.13705 D12 -0.00505 -0.00008 0.00025 -0.00454 -0.00426 -0.00931 D13 0.04958 -0.00032 -0.00265 -0.01908 -0.02175 0.02782 D14 -3.10572 -0.00016 0.00034 -0.01314 -0.01282 -3.11853 D15 -3.14116 -0.00003 -0.00104 -0.00026 -0.00131 3.14072 D16 -0.00036 0.00002 -0.00068 -0.00010 -0.00077 -0.00113 D17 2.00855 -0.00059 -0.16812 -0.04443 -0.21254 1.79601 D18 -0.12816 -0.00057 -0.15546 -0.04067 -0.19606 -0.32423 D19 -2.13846 -0.00038 -0.17314 -0.04204 -0.21527 -2.35373 D20 -1.16786 0.00021 -0.14390 -0.04107 -0.18495 -1.35282 D21 2.97860 0.00023 -0.13124 -0.03731 -0.16848 2.81013 D22 0.96831 0.00042 -0.14892 -0.03868 -0.18768 0.78063 D23 -3.10874 -0.00056 -0.02789 -0.00807 -0.03593 3.13851 D24 -0.00084 0.00023 -0.00446 -0.00474 -0.00922 -0.01006 Item Value Threshold Converged? Maximum Force 0.001553 0.002500 YES RMS Force 0.000525 0.001667 YES Maximum Displacement 0.340448 0.010000 NO RMS Displacement 0.079456 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499296 0.000000 3 C 2.537668 3.911052 0.000000 4 C 1.519045 2.581197 1.515891 0.000000 5 O 2.415846 1.213498 4.945131 3.728512 0.000000 6 C 1.336881 2.420204 2.919544 2.539001 2.820081 7 O 3.393818 4.781469 1.210025 2.430789 5.779417 8 O 2.370230 1.356527 4.217134 2.713740 2.252671 9 O 3.100671 4.409665 1.355357 2.373677 5.350124 10 H 2.151701 2.906860 2.117978 1.094353 4.053896 11 H 2.147104 2.777891 2.140601 1.094677 3.951758 12 H 2.126107 3.439637 2.597615 2.816594 3.905364 13 H 2.100313 2.590264 4.002807 3.514301 2.485024 14 H 3.195693 1.877181 5.188005 3.688042 2.276858 15 H 3.935216 5.314091 1.880809 3.207004 6.219741 6 7 8 9 10 6 C 0.000000 7 O 3.577429 0.000000 8 O 3.583324 5.092127 0.000000 9 O 3.293656 2.253258 4.777162 0.000000 10 H 3.183391 2.572207 2.775084 3.261577 0.000000 11 H 3.287027 3.183097 2.530643 2.533392 1.765991 12 H 1.085466 3.039516 4.491231 2.888215 3.477932 13 H 1.084615 4.631281 3.921145 4.284935 4.089102 14 H 4.285822 6.057416 0.976222 5.704356 3.700638 15 H 3.925091 2.287270 5.722627 0.976820 3.969488 11 12 13 14 15 11 H 0.000000 12 H 3.650952 0.000000 13 H 4.169660 1.856786 0.000000 14 H 3.459068 5.270336 4.423581 0.000000 15 H 3.449028 3.283683 4.896087 6.659418 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500286 0.350833 -0.100411 2 6 0 1.942151 -0.044454 0.012115 3 6 0 -1.961935 -0.262628 -0.070587 4 6 0 -0.532497 -0.762385 -0.140418 5 8 0 2.882845 0.721222 0.049710 6 6 0 0.233835 1.657643 -0.192611 7 8 0 -2.728448 -0.177086 -1.002949 8 8 0 2.099101 -1.390614 0.070303 9 8 0 -2.304081 0.082092 1.194757 10 1 0 -0.429791 -1.329399 -1.070770 11 1 0 -0.353882 -1.453877 0.689193 12 1 0 -0.778167 2.039908 -0.281836 13 1 0 1.044448 2.378053 -0.175127 14 1 0 3.060157 -1.546897 0.140708 15 1 0 -3.229153 0.393248 1.154739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5725228 0.8851969 0.8067949 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6163654239 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039407289 A.U. after 13 cycles Convg = 0.6944D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001492870 RMS 0.000461843 Step number 17 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.91D+00 RLast= 5.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00037 0.00362 0.01865 0.02208 0.02768 Eigenvalues --- 0.02772 0.02849 0.03947 0.03958 0.05041 Eigenvalues --- 0.05703 0.06840 0.10309 0.13833 0.15932 Eigenvalues --- 0.16025 0.16126 0.17537 0.21880 0.23515 Eigenvalues --- 0.24218 0.25099 0.25750 0.27915 0.30490 Eigenvalues --- 0.34168 0.34353 0.35931 0.39915 0.45637 Eigenvalues --- 0.49818 0.54991 0.55630 0.58495 0.73032 Eigenvalues --- 0.76567 0.92982 0.93908 1.024161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.82478 -0.98278 -0.35226 0.45397 0.17436 DIIS coeff's: -0.18133 0.24244 -0.17917 Cosine: 0.719 > 0.500 Length: 1.913 GDIIS step was calculated using 8 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.06607347 RMS(Int)= 0.00384946 Iteration 2 RMS(Cart)= 0.00439761 RMS(Int)= 0.00006194 Iteration 3 RMS(Cart)= 0.00001642 RMS(Int)= 0.00006091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83326 -0.00149 0.00015 -0.00293 -0.00278 2.83048 R2 2.87058 0.00029 -0.00061 0.00122 0.00061 2.87119 R3 2.52634 0.00030 0.00033 -0.00012 0.00021 2.52655 R4 2.29318 -0.00075 -0.00163 0.00029 -0.00134 2.29184 R5 2.56347 0.00136 0.00146 0.00104 0.00250 2.56596 R6 2.86462 -0.00026 -0.00321 -0.00015 -0.00337 2.86125 R7 2.28662 -0.00032 -0.00085 0.00053 -0.00032 2.28630 R8 2.56125 0.00090 0.00276 0.00005 0.00281 2.56406 R9 2.06803 0.00014 -0.00023 0.00055 0.00032 2.06835 R10 2.06864 0.00005 0.00008 -0.00074 -0.00066 2.06798 R11 2.05123 -0.00021 -0.00064 0.00018 -0.00045 2.05078 R12 2.04963 0.00014 -0.00126 0.00077 -0.00049 2.04913 R13 1.84479 -0.00072 -0.00299 0.00067 -0.00232 1.84248 R14 1.84592 -0.00073 -0.00305 0.00056 -0.00249 1.84343 A1 2.05173 -0.00013 0.00063 0.00039 0.00101 2.05275 A2 2.04268 -0.00016 0.00130 0.00020 0.00149 2.04417 A3 2.18834 0.00029 -0.00191 -0.00035 -0.00227 2.18607 A4 2.19133 0.00052 0.00285 -0.00039 0.00247 2.19380 A5 1.95640 0.00019 -0.00172 0.00184 0.00012 1.95652 A6 2.13545 -0.00071 -0.00114 -0.00145 -0.00259 2.13287 A7 2.19587 -0.00050 0.00585 -0.00333 0.00252 2.19839 A8 1.94432 0.00104 -0.00389 0.00174 -0.00215 1.94217 A9 2.14298 -0.00054 -0.00205 0.00160 -0.00045 2.14252 A10 1.98046 0.00089 -0.01642 0.00144 -0.01506 1.96540 A11 1.91589 -0.00029 -0.00145 0.00014 -0.00131 1.91458 A12 1.90925 0.00002 0.00114 0.00029 0.00140 1.91065 A13 1.87389 -0.00002 0.00585 0.00137 0.00707 1.88096 A14 1.90414 -0.00056 0.00852 -0.00173 0.00656 1.91070 A15 1.87725 -0.00010 0.00407 -0.00168 0.00220 1.87945 A16 2.13617 0.00001 -0.00160 0.00079 -0.00083 2.13535 A17 2.09347 -0.00020 0.00177 -0.00156 0.00020 2.09367 A18 2.05353 0.00019 -0.00013 0.00077 0.00064 2.05417 A19 1.85028 -0.00032 -0.00183 0.00093 -0.00089 1.84939 A20 1.85650 -0.00063 -0.00049 -0.00282 -0.00332 1.85319 D1 3.13547 -0.00001 0.01166 0.00367 0.01529 -3.13242 D2 -0.00639 0.00008 0.01276 0.00646 0.01918 0.01279 D3 0.02364 -0.00011 0.01021 -0.00448 0.00577 0.02941 D4 -3.11822 -0.00001 0.01131 -0.00169 0.00966 -3.10856 D5 3.00888 -0.00014 0.01828 0.00635 0.02464 3.03352 D6 -1.17773 0.00023 0.01359 0.00916 0.02276 -1.15497 D7 0.87827 -0.00004 0.01821 0.00737 0.02549 0.90377 D8 -0.16523 -0.00004 0.01978 0.01526 0.03510 -0.13013 D9 1.93134 0.00033 0.01509 0.01808 0.03322 1.96456 D10 -2.29584 0.00006 0.01971 0.01629 0.03595 -2.25989 D11 3.13705 -0.00011 -0.01048 0.00386 -0.00662 3.13043 D12 -0.00931 0.00003 -0.00427 0.00534 0.00108 -0.00823 D13 0.02782 -0.00020 -0.01199 -0.00502 -0.01702 0.01080 D14 -3.11853 -0.00007 -0.00578 -0.00354 -0.00932 -3.12786 D15 3.14072 -0.00005 -0.00118 -0.00166 -0.00283 3.13789 D16 -0.00113 0.00004 -0.00012 0.00103 0.00090 -0.00023 D17 1.79601 -0.00038 -0.16954 -0.01439 -0.18395 1.61206 D18 -0.32423 -0.00056 -0.16134 -0.01644 -0.17771 -0.50194 D19 -2.35373 -0.00015 -0.17323 -0.01430 -0.18767 -2.54140 D20 -1.35282 0.00017 -0.14833 -0.01302 -0.16132 -1.51413 D21 2.81013 -0.00002 -0.14014 -0.01507 -0.15508 2.65505 D22 0.78063 0.00040 -0.15203 -0.01293 -0.16503 0.61559 D23 3.13851 -0.00019 -0.01935 0.00151 -0.01774 3.12077 D24 -0.01006 0.00033 0.00134 0.00281 0.00406 -0.00600 Item Value Threshold Converged? Maximum Force 0.001493 0.002500 YES RMS Force 0.000462 0.001667 YES Maximum Displacement 0.330411 0.010000 NO RMS Displacement 0.066264 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497825 0.000000 3 C 2.523851 3.901251 0.000000 4 C 1.519368 2.581009 1.514110 0.000000 5 O 2.415400 1.212789 4.932351 3.728394 0.000000 6 C 1.336991 2.420113 2.893851 2.537909 2.822617 7 O 3.305776 4.709454 1.209857 2.430556 5.683495 8 O 2.370147 1.357850 4.217527 2.714408 2.251640 9 O 3.174315 4.473032 1.356844 2.371629 5.431905 10 H 2.151161 2.896195 2.121822 1.094523 4.048239 11 H 2.148148 2.789246 2.143571 1.094327 3.957639 12 H 2.125527 3.438687 2.565558 2.813311 3.907711 13 H 2.100313 2.591421 3.977151 3.513623 2.489774 14 H 3.193799 1.876840 5.186589 3.687403 2.274053 15 H 3.975085 5.351577 1.878905 3.202446 6.269807 6 7 8 9 10 6 C 0.000000 7 O 3.427563 0.000000 8 O 3.584181 5.070493 0.000000 9 O 3.403657 2.254163 4.807524 0.000000 10 H 3.192599 2.608103 2.748454 3.239290 0.000000 11 H 3.277581 3.224272 2.559230 2.481188 1.767267 12 H 1.085227 2.861468 4.490637 3.005698 3.489053 13 H 1.084355 4.471164 3.923327 4.403523 4.097587 14 H 4.285163 6.029817 0.974996 5.737664 3.674742 15 H 3.985838 2.284735 5.743679 0.975502 3.953796 11 12 13 14 15 11 H 0.000000 12 H 3.635267 0.000000 13 H 4.162228 1.856716 0.000000 14 H 3.484600 5.268460 4.424521 0.000000 15 H 3.415456 3.349573 4.965122 6.682685 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497049 0.353435 -0.063492 2 6 0 1.940854 -0.036922 0.017297 3 6 0 -1.952552 -0.252962 -0.103006 4 6 0 -0.528489 -0.761565 -0.179796 5 8 0 2.875990 0.728236 0.121763 6 6 0 0.217503 1.660817 -0.051164 7 8 0 -2.646636 0.060504 -1.043080 8 8 0 2.110417 -1.382731 -0.044370 9 8 0 -2.375618 -0.165881 1.183251 10 1 0 -0.408311 -1.274746 -1.139058 11 1 0 -0.360177 -1.496222 0.613615 12 1 0 -0.797976 2.038081 -0.115909 13 1 0 1.020636 2.385603 0.022909 14 1 0 3.071854 -1.534699 0.011854 15 1 0 -3.285441 0.184140 1.147047 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5648552 0.8869913 0.8096240 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.8356902838 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039510756 A.U. after 15 cycles Convg = 0.5590D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001681169 RMS 0.000467698 Step number 18 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 4.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00029 0.00392 0.01826 0.02184 0.02771 Eigenvalues --- 0.02772 0.02921 0.03895 0.03952 0.05085 Eigenvalues --- 0.05838 0.06486 0.10114 0.13490 0.15767 Eigenvalues --- 0.15999 0.16209 0.17311 0.20034 0.23526 Eigenvalues --- 0.23545 0.25124 0.25811 0.27796 0.30281 Eigenvalues --- 0.34170 0.34387 0.35852 0.40219 0.44749 Eigenvalues --- 0.49374 0.51758 0.55248 0.60079 0.76196 Eigenvalues --- 0.79571 0.92948 0.94502 1.037031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.473 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.04086 0.40202 -0.94043 0.45144 -0.02682 DIIS coeff's: 0.14577 -0.19704 0.12421 Cosine: 0.567 > 0.500 Length: 1.702 GDIIS step was calculated using 8 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02157172 RMS(Int)= 0.00035747 Iteration 2 RMS(Cart)= 0.00041554 RMS(Int)= 0.00005236 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83048 -0.00103 -0.00038 -0.00348 -0.00386 2.82662 R2 2.87119 0.00072 -0.00100 0.00166 0.00065 2.87184 R3 2.52655 0.00034 0.00057 0.00011 0.00068 2.52722 R4 2.29184 0.00035 -0.00129 0.00100 -0.00028 2.29156 R5 2.56596 0.00071 0.00313 -0.00004 0.00309 2.56905 R6 2.86125 0.00052 -0.00111 -0.00049 -0.00160 2.85965 R7 2.28630 0.00009 -0.00075 0.00094 0.00019 2.28649 R8 2.56406 -0.00012 0.00315 -0.00124 0.00192 2.56598 R9 2.06835 0.00023 0.00024 0.00064 0.00088 2.06923 R10 2.06798 -0.00013 0.00054 -0.00099 -0.00045 2.06753 R11 2.05078 -0.00011 -0.00046 -0.00044 -0.00090 2.04988 R12 2.04913 0.00032 -0.00016 -0.00000 -0.00016 2.04898 R13 1.84248 0.00037 -0.00140 0.00005 -0.00135 1.84112 R14 1.84343 0.00063 -0.00129 0.00014 -0.00115 1.84228 A1 2.05275 -0.00059 -0.00063 0.00084 0.00021 2.05295 A2 2.04417 -0.00034 -0.00067 0.00065 -0.00003 2.04414 A3 2.18607 0.00093 0.00134 -0.00141 -0.00007 2.18600 A4 2.19380 0.00004 0.00210 -0.00037 0.00173 2.19553 A5 1.95652 -0.00013 -0.00080 0.00169 0.00089 1.95741 A6 2.13287 0.00009 -0.00130 -0.00131 -0.00261 2.13025 A7 2.19839 -0.00089 -0.00023 -0.00310 -0.00318 2.19521 A8 1.94217 0.00141 0.00265 0.00151 0.00431 1.94648 A9 2.14252 -0.00052 -0.00289 0.00147 -0.00127 2.14125 A10 1.96540 0.00168 0.00089 0.00120 0.00215 1.96755 A11 1.91458 -0.00061 -0.00094 -0.00052 -0.00138 1.91320 A12 1.91065 -0.00011 0.00088 0.00145 0.00227 1.91292 A13 1.88096 -0.00025 0.00144 0.00141 0.00303 1.88399 A14 1.91070 -0.00077 -0.00011 -0.00209 -0.00213 1.90856 A15 1.87945 -0.00001 -0.00275 -0.00160 -0.00427 1.87518 A16 2.13535 0.00010 -0.00080 0.00019 -0.00064 2.13471 A17 2.09367 -0.00029 -0.00039 -0.00061 -0.00103 2.09264 A18 2.05417 0.00018 0.00121 0.00041 0.00159 2.05576 A19 1.84939 -0.00027 -0.00208 0.00079 -0.00129 1.84810 A20 1.85319 0.00003 -0.00153 -0.00029 -0.00182 1.85137 D1 -3.13242 0.00003 0.00130 0.00415 0.00544 -3.12698 D2 0.01279 -0.00006 0.00182 0.00148 0.00328 0.01607 D3 0.02941 -0.00001 -0.00080 -0.00024 -0.00103 0.02838 D4 -3.10856 -0.00010 -0.00029 -0.00292 -0.00319 -3.11175 D5 3.03352 -0.00020 0.00370 -0.00604 -0.00233 3.03119 D6 -1.15497 0.00017 0.00586 -0.00383 0.00197 -1.15301 D7 0.90377 -0.00027 0.00250 -0.00522 -0.00269 0.90108 D8 -0.13013 -0.00017 0.00593 -0.00123 0.00473 -0.12541 D9 1.96456 0.00019 0.00809 0.00098 0.00902 1.97359 D10 -2.25989 -0.00025 0.00472 -0.00040 0.00437 -2.25552 D11 3.13043 -0.00029 -0.00528 -0.00551 -0.01079 3.11964 D12 -0.00823 -0.00005 -0.00233 0.00200 -0.00033 -0.00856 D13 0.01080 -0.00031 -0.00751 -0.01030 -0.01782 -0.00702 D14 -3.12786 -0.00007 -0.00456 -0.00280 -0.00736 -3.13522 D15 3.13789 0.00003 -0.00040 0.00081 0.00042 3.13831 D16 -0.00023 -0.00005 0.00010 -0.00176 -0.00166 -0.00189 D17 1.61206 -0.00025 -0.01454 -0.04056 -0.05515 1.55691 D18 -0.50194 -0.00037 -0.01520 -0.04161 -0.05684 -0.55879 D19 -2.54140 0.00020 -0.01301 -0.03938 -0.05231 -2.59371 D20 -1.51413 -0.00016 -0.01513 -0.03192 -0.04709 -1.56122 D21 2.65505 -0.00028 -0.01578 -0.03298 -0.04878 2.60627 D22 0.61559 0.00029 -0.01359 -0.03074 -0.04425 0.57134 D23 3.12077 0.00004 -0.00080 -0.00172 -0.00252 3.11825 D24 -0.00600 0.00013 -0.00135 0.00664 0.00528 -0.00073 Item Value Threshold Converged? Maximum Force 0.001681 0.002500 YES RMS Force 0.000468 0.001667 YES Maximum Displacement 0.092810 0.010000 NO RMS Displacement 0.021545 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495782 0.000000 3 C 2.525243 3.900039 0.000000 4 C 1.519714 2.579725 1.513262 0.000000 5 O 2.414460 1.212640 4.932353 3.727638 0.000000 6 C 1.337349 2.418612 2.896407 2.538486 2.822430 7 O 3.282425 4.689215 1.209960 2.427926 5.658718 8 O 2.370448 1.359485 4.217033 2.714539 2.251346 9 O 3.206201 4.496523 1.357858 2.375201 5.463094 10 H 2.150807 2.893472 2.123678 1.094990 4.046956 11 H 2.149931 2.789442 2.141097 1.094089 3.957099 12 H 2.125078 3.436327 2.568926 2.812972 3.907033 13 H 2.099950 2.589478 3.979469 3.513739 2.489112 14 H 3.192282 1.876866 5.185156 3.686676 2.271593 15 H 3.997562 5.368298 1.878112 3.203371 6.293771 6 7 8 9 10 6 C 0.000000 7 O 3.390531 0.000000 8 O 3.585045 5.064474 0.000000 9 O 3.451254 2.254379 4.816128 0.000000 10 H 3.195463 2.618781 2.744742 3.234399 0.000000 11 H 3.278269 3.229875 2.560253 2.470531 1.764692 12 H 1.084748 2.814939 4.490459 3.062903 3.489113 13 H 1.084271 4.433029 3.923427 4.452709 4.100502 14 H 4.283913 6.022002 0.974281 5.746246 3.671025 15 H 4.022262 2.282668 5.749375 0.974892 3.948860 11 12 13 14 15 11 H 0.000000 12 H 3.637216 0.000000 13 H 4.161707 1.857127 0.000000 14 H 3.484808 5.266383 4.422225 0.000000 15 H 3.407655 3.396311 5.004545 6.688360 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499345 0.356943 -0.055615 2 6 0 1.940295 -0.037466 0.018341 3 6 0 -1.951933 -0.247168 -0.111614 4 6 0 -0.528506 -0.753005 -0.200764 5 8 0 2.877472 0.721025 0.148287 6 6 0 0.221675 1.664152 -0.004562 7 8 0 -2.624496 0.140001 -1.039925 8 8 0 2.109168 -1.382861 -0.079601 9 8 0 -2.401260 -0.246966 1.169746 10 1 0 -0.405049 -1.243716 -1.171827 11 1 0 -0.363474 -1.509481 0.572242 12 1 0 -0.791970 2.044609 -0.071318 13 1 0 1.026295 2.384139 0.094677 14 1 0 3.069781 -1.535819 -0.024371 15 1 0 -3.307909 0.109941 1.137829 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5592949 0.8871168 0.8085229 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.7386155161 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039555614 A.U. after 13 cycles Convg = 0.3796D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001199309 RMS 0.000390932 Step number 19 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00435 0.01844 0.02191 0.02698 Eigenvalues --- 0.02772 0.03156 0.03900 0.03951 0.05065 Eigenvalues --- 0.06382 0.06467 0.10203 0.14235 0.15625 Eigenvalues --- 0.16046 0.16245 0.17624 0.20388 0.23523 Eigenvalues --- 0.24656 0.25265 0.25817 0.27715 0.30794 Eigenvalues --- 0.34165 0.34402 0.36108 0.40139 0.44120 Eigenvalues --- 0.49019 0.50855 0.55269 0.61772 0.76409 Eigenvalues --- 0.86445 0.93374 0.95476 1.069061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.289 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23822 -0.24883 0.16925 -0.04250 -0.34273 DIIS coeff's: 0.17850 0.17497 -0.19592 0.06904 Cosine: 0.612 > 0.500 Length: 2.333 GDIIS step was calculated using 9 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.05076352 RMS(Int)= 0.00221015 Iteration 2 RMS(Cart)= 0.00258644 RMS(Int)= 0.00006617 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00006605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006605 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82662 -0.00014 0.00023 -0.00305 -0.00282 2.82380 R2 2.87184 0.00036 0.00055 0.00024 0.00079 2.87264 R3 2.52722 0.00009 0.00003 0.00029 0.00031 2.52754 R4 2.29156 0.00064 -0.00086 0.00094 0.00008 2.29164 R5 2.56905 -0.00021 0.00128 0.00027 0.00155 2.57060 R6 2.85965 0.00072 -0.00039 -0.00016 -0.00055 2.85910 R7 2.28649 0.00031 -0.00054 0.00084 0.00030 2.28679 R8 2.56598 -0.00114 0.00150 -0.00097 0.00053 2.56651 R9 2.06923 0.00006 -0.00012 0.00054 0.00042 2.06965 R10 2.06753 0.00001 -0.00007 -0.00071 -0.00078 2.06675 R11 2.04988 0.00019 0.00089 -0.00058 0.00032 2.05019 R12 2.04898 0.00037 0.00071 -0.00043 0.00028 2.04925 R13 1.84112 0.00100 0.00053 -0.00050 0.00002 1.84115 R14 1.84228 0.00120 0.00053 -0.00034 0.00019 1.84247 A1 2.05295 -0.00061 0.00087 0.00061 0.00148 2.05443 A2 2.04414 -0.00012 0.00053 0.00127 0.00181 2.04595 A3 2.18600 0.00073 -0.00141 -0.00185 -0.00325 2.18275 A4 2.19553 -0.00026 0.00071 -0.00041 0.00030 2.19582 A5 1.95741 -0.00038 -0.00076 0.00056 -0.00021 1.95720 A6 2.13025 0.00063 0.00005 -0.00016 -0.00011 2.13014 A7 2.19521 -0.00016 0.00292 -0.00034 0.00271 2.19792 A8 1.94648 0.00041 -0.00368 0.00098 -0.00257 1.94391 A9 2.14125 -0.00024 0.00029 -0.00087 -0.00045 2.14080 A10 1.96755 0.00099 -0.00832 -0.00092 -0.00930 1.95825 A11 1.91320 -0.00027 0.00005 -0.00119 -0.00121 1.91199 A12 1.91292 -0.00030 0.00079 0.00046 0.00135 1.91427 A13 1.88399 -0.00039 0.00253 0.00076 0.00304 1.88703 A14 1.90856 -0.00018 0.00392 0.00062 0.00444 1.91300 A15 1.87518 0.00010 0.00202 0.00032 0.00219 1.87737 A16 2.13471 0.00007 -0.00031 -0.00049 -0.00081 2.13390 A17 2.09264 -0.00019 -0.00013 0.00024 0.00010 2.09274 A18 2.05576 0.00012 0.00042 0.00025 0.00066 2.05642 A19 1.84810 -0.00023 -0.00140 0.00017 -0.00123 1.84687 A20 1.85137 0.00015 -0.00138 0.00177 0.00039 1.85176 D1 -3.12698 -0.00011 0.00439 -0.00381 0.00060 -3.12638 D2 0.01607 0.00002 0.00354 0.00314 0.00670 0.02277 D3 0.02838 -0.00007 0.00329 -0.00579 -0.00251 0.02587 D4 -3.11175 0.00007 0.00244 0.00117 0.00359 -3.10816 D5 3.03119 -0.00001 0.00209 -0.01281 -0.01075 3.02044 D6 -1.15301 -0.00004 -0.00061 -0.01327 -0.01380 -1.16680 D7 0.90108 -0.00025 0.00230 -0.01331 -0.01106 0.89002 D8 -0.12541 -0.00007 0.00334 -0.01063 -0.00733 -0.13273 D9 1.97359 -0.00010 0.00064 -0.01109 -0.01037 1.96321 D10 -2.25552 -0.00031 0.00355 -0.01112 -0.00763 -2.26315 D11 3.11964 -0.00001 -0.00489 -0.00062 -0.00552 3.11412 D12 -0.00856 -0.00003 -0.00082 -0.00059 -0.00142 -0.00998 D13 -0.00702 0.00004 -0.00615 -0.00279 -0.00893 -0.01595 D14 -3.13522 0.00003 -0.00209 -0.00275 -0.00483 -3.14004 D15 3.13831 -0.00008 0.00015 -0.00393 -0.00377 3.13454 D16 -0.00189 0.00005 -0.00066 0.00273 0.00207 0.00018 D17 1.55691 -0.00005 -0.07724 -0.04676 -0.12397 1.43294 D18 -0.55879 -0.00007 -0.07352 -0.04521 -0.11867 -0.67746 D19 -2.59371 0.00011 -0.07890 -0.04635 -0.12540 -2.71911 D20 -1.56122 -0.00029 -0.07686 -0.03555 -0.11234 -1.67356 D21 2.60627 -0.00031 -0.07314 -0.03400 -0.10704 2.49923 D22 0.57134 -0.00013 -0.07852 -0.03514 -0.11377 0.45758 D23 3.11825 0.00016 -0.00216 -0.00403 -0.00613 3.11212 D24 -0.00073 -0.00007 -0.00169 0.00677 0.00501 0.00428 Item Value Threshold Converged? Maximum Force 0.001199 0.002500 YES RMS Force 0.000391 0.001667 YES Maximum Displacement 0.247151 0.010000 NO RMS Displacement 0.050624 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494289 0.000000 3 C 2.517509 3.893178 0.000000 4 C 1.520134 2.579966 1.512971 0.000000 5 O 2.413316 1.212684 4.923482 3.727895 0.000000 6 C 1.337515 2.418780 2.881150 2.536880 2.823392 7 O 3.222997 4.645117 1.210118 2.429455 5.595764 8 O 2.369683 1.360303 4.215687 2.715313 2.252042 9 O 3.257961 4.531336 1.358139 2.373112 5.513842 10 H 2.150461 2.899272 2.125846 1.095214 4.051708 11 H 2.150973 2.787302 2.143767 1.093678 3.955854 12 H 2.124902 3.435937 2.550229 2.809056 3.908141 13 H 2.100280 2.591119 3.963943 3.513056 2.491690 14 H 3.190791 1.876750 5.183246 3.687370 2.271162 15 H 4.030819 5.390038 1.878692 3.202062 6.327191 6 7 8 9 10 6 C 0.000000 7 O 3.279177 0.000000 8 O 3.585505 5.059244 0.000000 9 O 3.539158 2.254491 4.817962 0.000000 10 H 3.190113 2.650797 2.753509 3.210470 0.000000 11 H 3.279785 3.251404 2.556981 2.442097 1.765959 12 H 1.084916 2.673447 4.489659 3.167094 3.476729 13 H 1.084418 4.316766 3.925626 4.544381 4.098110 14 H 4.283816 6.013661 0.974293 5.750066 3.679986 15 H 4.082279 2.282990 5.749343 0.974990 3.933812 11 12 13 14 15 11 H 0.000000 12 H 3.639130 0.000000 13 H 4.163233 1.857765 0.000000 14 H 3.481917 5.265362 4.423841 0.000000 15 H 3.389456 3.472641 5.068347 6.689383 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499449 0.358378 -0.036890 2 6 0 1.938691 -0.038642 0.025218 3 6 0 -1.946658 -0.229410 -0.131327 4 6 0 -0.528028 -0.740214 -0.256422 5 8 0 2.874244 0.710872 0.208441 6 6 0 0.217427 1.659335 0.093181 7 8 0 -2.577249 0.334522 -0.996614 8 8 0 2.110193 -1.375342 -0.159838 9 8 0 -2.440980 -0.441331 1.115781 10 1 0 -0.405057 -1.161833 -1.259721 11 1 0 -0.363763 -1.547270 0.463167 12 1 0 -0.796645 2.040658 0.035793 13 1 0 1.018904 2.373647 0.246012 14 1 0 3.070852 -1.529451 -0.108541 15 1 0 -3.339237 -0.062208 1.118575 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5541329 0.8924753 0.8070128 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.9388172721 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039626136 A.U. after 13 cycles Convg = 0.7844D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002722430 RMS 0.000716148 Step number 20 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 2.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00306 0.01835 0.02210 0.02613 Eigenvalues --- 0.02771 0.03082 0.03893 0.03952 0.05201 Eigenvalues --- 0.05958 0.08162 0.10112 0.13755 0.15676 Eigenvalues --- 0.16053 0.16170 0.17299 0.20349 0.23689 Eigenvalues --- 0.24137 0.25744 0.26709 0.30180 0.31129 Eigenvalues --- 0.34166 0.34560 0.35912 0.41751 0.46634 Eigenvalues --- 0.48132 0.50001 0.55268 0.65182 0.76459 Eigenvalues --- 0.91018 0.93916 1.01266 1.832161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.521 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09871998 RMS(Int)= 0.03440591 Iteration 2 RMS(Cart)= 0.04377739 RMS(Int)= 0.00166323 Iteration 3 RMS(Cart)= 0.00186255 RMS(Int)= 0.00004708 Iteration 4 RMS(Cart)= 0.00000316 RMS(Int)= 0.00004702 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82380 0.00046 0.00000 -0.01343 -0.01343 2.81037 R2 2.87264 0.00109 0.00000 0.00259 0.00259 2.87523 R3 2.52754 0.00017 0.00000 0.00192 0.00192 2.52946 R4 2.29164 0.00057 0.00000 0.00074 0.00074 2.29238 R5 2.57060 -0.00062 0.00000 0.00800 0.00800 2.57860 R6 2.85910 0.00102 0.00000 -0.00139 -0.00139 2.85771 R7 2.28679 0.00038 0.00000 0.00145 0.00145 2.28825 R8 2.56651 -0.00142 0.00000 0.00226 0.00226 2.56878 R9 2.06965 0.00024 0.00000 0.00228 0.00228 2.07193 R10 2.06675 -0.00018 0.00000 -0.00209 -0.00209 2.06466 R11 2.05019 -0.00021 0.00000 0.00019 0.00019 2.05038 R12 2.04925 0.00028 0.00000 0.00138 0.00138 2.05063 R13 1.84115 0.00100 0.00000 -0.00004 -0.00004 1.84110 R14 1.84247 0.00120 0.00000 0.00093 0.00093 1.84339 A1 2.05443 -0.00137 0.00000 0.00371 0.00368 2.05812 A2 2.04595 -0.00073 0.00000 0.00479 0.00476 2.05071 A3 2.18275 0.00209 0.00000 -0.00837 -0.00839 2.17435 A4 2.19582 -0.00017 0.00000 0.00188 0.00181 2.19764 A5 1.95720 -0.00032 0.00000 0.00025 0.00018 1.95738 A6 2.13014 0.00049 0.00000 -0.00228 -0.00235 2.12779 A7 2.19792 -0.00085 0.00000 0.00213 0.00196 2.19988 A8 1.94391 0.00115 0.00000 0.00077 0.00061 1.94452 A9 2.14080 -0.00028 0.00000 -0.00393 -0.00409 2.13671 A10 1.95825 0.00272 0.00000 -0.01336 -0.01336 1.94489 A11 1.91199 -0.00080 0.00000 -0.00449 -0.00448 1.90751 A12 1.91427 -0.00056 0.00000 0.00586 0.00589 1.92016 A13 1.88703 -0.00074 0.00000 0.00757 0.00752 1.89456 A14 1.91300 -0.00090 0.00000 0.00635 0.00635 1.91935 A15 1.87737 0.00017 0.00000 -0.00150 -0.00153 1.87584 A16 2.13390 0.00018 0.00000 -0.00293 -0.00298 2.13092 A17 2.09274 -0.00038 0.00000 -0.00188 -0.00193 2.09081 A18 2.05642 0.00020 0.00000 0.00452 0.00447 2.06089 A19 1.84687 -0.00008 0.00000 -0.00628 -0.00628 1.84059 A20 1.85176 0.00011 0.00000 -0.00040 -0.00040 1.85136 D1 -3.12638 0.00007 0.00000 -0.00632 -0.00629 -3.13267 D2 0.02277 -0.00014 0.00000 0.01545 0.01549 0.03826 D3 0.02587 0.00016 0.00000 -0.01880 -0.01884 0.00702 D4 -3.10816 -0.00006 0.00000 0.00297 0.00294 -3.10522 D5 3.02044 -0.00017 0.00000 -0.05160 -0.05161 2.96882 D6 -1.16680 0.00012 0.00000 -0.05375 -0.05371 -1.22052 D7 0.89002 -0.00047 0.00000 -0.05478 -0.05476 0.83526 D8 -0.13273 -0.00028 0.00000 -0.03795 -0.03800 -0.17073 D9 1.96321 0.00001 0.00000 -0.04010 -0.04009 1.92312 D10 -2.26315 -0.00059 0.00000 -0.04113 -0.04114 -2.30429 D11 3.11412 -0.00016 0.00000 -0.02415 -0.02416 3.08996 D12 -0.00998 -0.00006 0.00000 -0.00487 -0.00488 -0.01485 D13 -0.01595 -0.00005 0.00000 -0.03773 -0.03772 -0.05367 D14 -3.14004 0.00006 0.00000 -0.01845 -0.01844 3.12470 D15 3.13454 0.00008 0.00000 -0.01347 -0.01345 3.12108 D16 0.00018 -0.00012 0.00000 0.00733 0.00731 0.00749 D17 1.43294 0.00011 0.00000 -0.32140 -0.32142 1.11152 D18 -0.67746 -0.00010 0.00000 -0.31252 -0.31250 -0.98996 D19 -2.71911 0.00060 0.00000 -0.31849 -0.31853 -3.03763 D20 -1.67356 -0.00063 0.00000 -0.28832 -0.28831 -1.96187 D21 2.49923 -0.00084 0.00000 -0.27944 -0.27940 2.21983 D22 0.45758 -0.00014 0.00000 -0.28541 -0.28542 0.17216 D23 3.11212 0.00039 0.00000 -0.00952 -0.00947 3.10265 D24 0.00428 -0.00031 0.00000 0.02215 0.02210 0.02638 Item Value Threshold Converged? Maximum Force 0.002722 0.002500 NO RMS Force 0.000716 0.001667 YES Maximum Displacement 0.631804 0.010000 NO RMS Displacement 0.136736 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487182 0.000000 3 C 2.506683 3.876642 0.000000 4 C 1.521507 2.577947 1.512238 0.000000 5 O 2.408266 1.213075 4.905421 3.726831 0.000000 6 C 1.338530 2.416931 2.858170 2.533470 2.824216 7 O 3.076934 4.531729 1.210888 2.430644 5.437190 8 O 2.367252 1.364537 4.208925 2.715761 2.254683 9 O 3.398599 4.624322 1.359338 2.373947 5.651520 10 H 2.149289 2.919160 2.131656 1.096421 4.066013 11 H 2.155631 2.772753 2.146903 1.092573 3.947703 12 H 2.124180 3.431568 2.524564 2.799092 3.908537 13 H 2.100640 2.592062 3.939398 3.511376 2.494975 14 H 3.184225 1.876119 5.174720 3.687291 2.267309 15 H 4.130127 5.452750 1.879815 3.202664 6.426385 6 7 8 9 10 6 C 0.000000 7 O 3.003543 0.000000 8 O 3.587310 5.041218 0.000000 9 O 3.769828 2.253704 4.822037 0.000000 10 H 3.171818 2.746868 2.789311 3.135137 0.000000 11 H 3.291392 3.280555 2.529013 2.401609 1.765054 12 H 1.085015 2.316821 4.486787 3.439382 3.432444 13 H 1.085147 4.031992 3.930699 4.785528 4.089176 14 H 4.281248 5.986260 0.974269 5.759990 3.715389 15 H 4.256627 2.280433 5.747842 0.975480 3.882570 11 12 13 14 15 11 H 0.000000 12 H 3.656887 0.000000 13 H 4.171893 1.860973 0.000000 14 H 3.456817 5.259343 4.423620 0.000000 15 H 3.362951 3.694663 5.253862 6.691297 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507148 0.362264 -0.025118 2 6 0 1.933075 -0.054248 0.045320 3 6 0 -1.936597 -0.182059 -0.148744 4 6 0 -0.530775 -0.701992 -0.349242 5 8 0 2.873698 0.668273 0.299762 6 6 0 0.227714 1.651049 0.204260 7 8 0 -2.457656 0.719627 -0.766571 8 8 0 2.098122 -1.376126 -0.250246 9 8 0 -2.550913 -0.801623 0.893635 10 1 0 -0.418841 -1.010422 -1.395416 11 1 0 -0.367397 -1.585374 0.272576 12 1 0 -0.780143 2.045183 0.125901 13 1 0 1.029149 2.342064 0.444562 14 1 0 3.057403 -1.536910 -0.194311 15 1 0 -3.429562 -0.385828 0.975194 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5450079 0.9131285 0.7947083 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5364910641 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039332512 A.U. after 15 cycles Convg = 0.9256D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011967549 RMS 0.002699615 Step number 21 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.43D+00 RLast= 7.50D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00040 0.00201 0.01747 0.02065 0.02242 Eigenvalues --- 0.02779 0.03115 0.03875 0.03953 0.04981 Eigenvalues --- 0.05946 0.08171 0.10009 0.13678 0.14606 Eigenvalues --- 0.16011 0.16061 0.17238 0.18801 0.24041 Eigenvalues --- 0.24422 0.25758 0.26023 0.30335 0.31086 Eigenvalues --- 0.33999 0.34486 0.34810 0.39413 0.43950 Eigenvalues --- 0.47639 0.49816 0.55262 0.62182 0.76385 Eigenvalues --- 0.88801 0.93868 1.00005 1.537631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.19834 0.80166 Cosine: 0.983 > 0.970 Length: 1.053 GDIIS step was calculated using 2 of the last 21 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.08444313 RMS(Int)= 0.00329310 Iteration 2 RMS(Cart)= 0.00472653 RMS(Int)= 0.00013785 Iteration 3 RMS(Cart)= 0.00001731 RMS(Int)= 0.00013753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81037 0.00362 0.00654 -0.02350 -0.01696 2.79341 R2 2.87523 0.00435 -0.00126 0.00154 0.00027 2.87550 R3 2.52946 0.00041 -0.00093 0.00374 0.00280 2.53226 R4 2.29238 0.00011 -0.00036 0.00554 0.00518 2.29756 R5 2.57860 -0.00257 -0.00390 0.01012 0.00622 2.58482 R6 2.85771 0.00215 0.00068 0.00917 0.00985 2.86756 R7 2.28825 0.00061 -0.00071 0.00367 0.00296 2.29121 R8 2.56878 -0.00291 -0.00110 -0.00503 -0.00613 2.56265 R9 2.07193 0.00050 -0.00111 0.00277 0.00166 2.07360 R10 2.06466 -0.00040 0.00102 0.00074 0.00176 2.06642 R11 2.05038 -0.00174 -0.00009 0.00290 0.00281 2.05319 R12 2.05063 -0.00008 -0.00067 0.00656 0.00589 2.05652 R13 1.84110 0.00106 0.00002 0.00824 0.00826 1.84936 R14 1.84339 0.00098 -0.00045 0.01109 0.01064 1.85403 A1 2.05812 -0.00538 -0.00179 0.00054 -0.00124 2.05687 A2 2.05071 -0.00380 -0.00232 0.00608 0.00377 2.05448 A3 2.17435 0.00918 0.00409 -0.00663 -0.00253 2.17183 A4 2.19764 0.00026 -0.00088 -0.00355 -0.00494 2.19270 A5 1.95738 -0.00021 -0.00009 -0.00229 -0.00289 1.95449 A6 2.12779 -0.00001 0.00114 0.00397 0.00459 2.13238 A7 2.19988 0.00033 -0.00096 -0.00421 -0.00509 2.19479 A8 1.94452 0.00058 -0.00030 0.01557 0.01534 1.95986 A9 2.13671 -0.00070 0.00199 -0.01184 -0.00978 2.12693 A10 1.94489 0.01197 0.00651 0.02933 0.03574 1.98063 A11 1.90751 -0.00253 0.00218 -0.00369 -0.00141 1.90610 A12 1.92016 -0.00337 -0.00287 0.00404 0.00108 1.92124 A13 1.89456 -0.00352 -0.00366 -0.01228 -0.01604 1.87851 A14 1.91935 -0.00387 -0.00309 -0.00545 -0.00882 1.91054 A15 1.87584 0.00092 0.00074 -0.01377 -0.01317 1.86267 A16 2.13092 0.00108 0.00145 -0.00232 -0.00085 2.13008 A17 2.09081 -0.00130 0.00094 -0.00775 -0.00679 2.08402 A18 2.06089 0.00024 -0.00218 0.00997 0.00781 2.06870 A19 1.84059 0.00065 0.00306 -0.01617 -0.01311 1.82748 A20 1.85136 0.00004 0.00019 0.00403 0.00422 1.85558 D1 -3.13267 0.00074 0.00306 -0.07444 -0.07132 3.07919 D2 0.03826 -0.00077 -0.00754 -0.00279 -0.01043 0.02783 D3 0.00702 0.00096 0.00918 -0.07729 -0.06801 -0.06099 D4 -3.10522 -0.00055 -0.00143 -0.00564 -0.00713 -3.11235 D5 2.96882 -0.00024 0.02514 -0.12238 -0.09721 2.87161 D6 -1.22052 0.00126 0.02616 -0.12160 -0.09540 -1.31592 D7 0.83526 -0.00111 0.02667 -0.13816 -0.11159 0.72367 D8 -0.17073 -0.00046 0.01850 -0.11932 -0.10076 -0.27149 D9 1.92312 0.00104 0.01953 -0.11854 -0.09896 1.82416 D10 -2.30429 -0.00133 0.02004 -0.13510 -0.11515 -2.41944 D11 3.08996 0.00052 0.01177 -0.01025 0.00152 3.09148 D12 -0.01485 0.00007 0.00238 -0.00723 -0.00485 -0.01971 D13 -0.05367 0.00073 0.01837 -0.01330 0.00506 -0.04860 D14 3.12470 0.00029 0.00898 -0.01029 -0.00131 3.12339 D15 3.12108 0.00073 0.00655 -0.03781 -0.03138 3.08970 D16 0.00749 -0.00072 -0.00356 0.03069 0.02725 0.03474 D17 1.11152 0.00226 0.15653 0.01129 0.16778 1.27930 D18 -0.98996 0.00028 0.15219 0.00570 0.15802 -0.83194 D19 -3.03763 0.00341 0.15512 0.03252 0.18757 -2.85006 D20 -1.96187 -0.00116 0.14040 0.01954 0.15989 -1.80198 D21 2.21983 -0.00313 0.13606 0.01395 0.15013 2.36996 D22 0.17216 -0.00001 0.13900 0.04077 0.17968 0.35183 D23 3.10265 0.00174 0.00461 0.03213 0.03671 3.13936 D24 0.02638 -0.00158 -0.01076 0.03974 0.02901 0.05539 Item Value Threshold Converged? Maximum Force 0.011968 0.002500 NO RMS Force 0.002700 0.001667 NO Maximum Displacement 0.306845 0.010000 NO RMS Displacement 0.084075 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478206 0.000000 3 C 2.541295 3.884102 0.000000 4 C 1.521651 2.569456 1.517450 0.000000 5 O 2.399451 1.215817 4.925835 3.719572 0.000000 6 C 1.340014 2.413106 2.917639 2.533214 2.817438 7 O 3.185582 4.624443 1.212455 2.433653 5.554980 8 O 2.360053 1.367830 4.189361 2.702444 2.262825 9 O 3.359251 4.539646 1.356094 2.388048 5.574625 10 H 2.149034 2.953101 2.124943 1.097301 4.075849 11 H 2.157235 2.728916 2.145769 1.093504 3.925849 12 H 2.126285 3.427606 2.600303 2.797472 3.902332 13 H 2.100468 2.587121 3.997661 3.511733 2.484124 14 H 3.173913 1.873064 5.160172 3.677139 2.265495 15 H 4.131390 5.407972 1.883924 3.220924 6.396015 6 7 8 9 10 6 C 0.000000 7 O 3.170954 0.000000 8 O 3.585256 5.081433 0.000000 9 O 3.743333 2.246110 4.730212 0.000000 10 H 3.137105 2.687068 2.858022 3.184097 0.000000 11 H 3.320819 3.268634 2.434210 2.439372 1.757941 12 H 1.086503 2.501058 4.482621 3.454955 3.371213 13 H 1.088264 4.217325 3.929106 4.738826 4.065017 14 H 4.274354 6.036133 0.978639 5.667919 3.779448 15 H 4.285353 2.274166 5.679507 0.981111 3.912624 11 12 13 14 15 11 H 0.000000 12 H 3.702299 0.000000 13 H 4.193614 1.869278 0.000000 14 H 3.376193 5.252048 4.413846 0.000000 15 H 3.395942 3.767791 5.269415 6.623318 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523844 0.385636 -0.045190 2 6 0 1.927787 -0.064729 0.060685 3 6 0 -1.949146 -0.192231 -0.137761 4 6 0 -0.528819 -0.649386 -0.414043 5 8 0 2.885800 0.649558 0.284773 6 6 0 0.265086 1.679423 0.188898 7 8 0 -2.566136 0.630476 -0.780041 8 8 0 2.063227 -1.393005 -0.236465 9 8 0 -2.462890 -0.757967 0.982508 10 1 0 -0.454461 -0.873998 -1.485532 11 1 0 -0.337372 -1.585515 0.117712 12 1 0 -0.733345 2.095412 0.086059 13 1 0 1.080082 2.346061 0.464021 14 1 0 3.025438 -1.562979 -0.181755 15 1 0 -3.372853 -0.403743 1.077761 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5045256 0.9060235 0.7964379 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.5693813607 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039084407 A.U. after 13 cycles Convg = 0.8946D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009587848 RMS 0.002286518 Step number 22 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.81D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00061 0.00257 0.01870 0.02229 0.02773 Eigenvalues --- 0.02811 0.03789 0.03948 0.04387 0.04872 Eigenvalues --- 0.06451 0.08262 0.10333 0.13886 0.15383 Eigenvalues --- 0.16047 0.16292 0.17363 0.19291 0.23957 Eigenvalues --- 0.24277 0.25787 0.27933 0.30164 0.31272 Eigenvalues --- 0.34110 0.34510 0.35744 0.42683 0.46220 Eigenvalues --- 0.48288 0.49916 0.55302 0.62444 0.76429 Eigenvalues --- 0.88772 0.94170 1.00248 1.547691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.909 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.05806646 RMS(Int)= 0.00154388 Iteration 2 RMS(Cart)= 0.00203636 RMS(Int)= 0.00010711 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00010709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010709 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79341 0.00959 0.00000 0.01692 0.01692 2.81033 R2 2.87550 0.00085 0.00000 -0.00194 -0.00194 2.87356 R3 2.53226 -0.00129 0.00000 -0.00262 -0.00262 2.52964 R4 2.29756 -0.00406 0.00000 -0.00379 -0.00379 2.29377 R5 2.58482 -0.00467 0.00000 -0.00661 -0.00661 2.57821 R6 2.86756 -0.00254 0.00000 -0.00569 -0.00569 2.86187 R7 2.29121 -0.00050 0.00000 -0.00273 -0.00273 2.28847 R8 2.56265 -0.00152 0.00000 0.00352 0.00352 2.56617 R9 2.07360 -0.00002 0.00000 -0.00238 -0.00238 2.07122 R10 2.06642 -0.00097 0.00000 0.00036 0.00036 2.06678 R11 2.05319 -0.00172 0.00000 -0.00162 -0.00162 2.05157 R12 2.05652 -0.00234 0.00000 -0.00429 -0.00429 2.05224 R13 1.84936 -0.00254 0.00000 -0.00506 -0.00506 1.84430 R14 1.85403 -0.00458 0.00000 -0.00712 -0.00712 1.84691 A1 2.05687 -0.00055 0.00000 0.00039 0.00038 2.05726 A2 2.05448 -0.00163 0.00000 -0.00486 -0.00487 2.04961 A3 2.17183 0.00218 0.00000 0.00447 0.00446 2.17629 A4 2.19270 0.00111 0.00000 0.00312 0.00267 2.19536 A5 1.95449 0.00265 0.00000 0.00291 0.00245 1.95694 A6 2.13238 -0.00331 0.00000 -0.00157 -0.00203 2.13035 A7 2.19479 -0.00083 0.00000 0.00483 0.00481 2.19960 A8 1.95986 -0.00305 0.00000 -0.01236 -0.01238 1.94748 A9 2.12693 0.00400 0.00000 0.00815 0.00813 2.13506 A10 1.98063 -0.00089 0.00000 -0.01314 -0.01317 1.96746 A11 1.90610 0.00047 0.00000 0.00533 0.00535 1.91145 A12 1.92124 -0.00009 0.00000 -0.00494 -0.00500 1.91623 A13 1.87851 -0.00000 0.00000 0.00455 0.00456 1.88308 A14 1.91054 0.00031 0.00000 0.00083 0.00074 1.91127 A15 1.86267 0.00026 0.00000 0.00898 0.00898 1.87165 A16 2.13008 -0.00021 0.00000 0.00204 0.00202 2.13209 A17 2.08402 0.00060 0.00000 0.00567 0.00564 2.08967 A18 2.06870 -0.00038 0.00000 -0.00739 -0.00741 2.06129 A19 1.82748 0.00276 0.00000 0.01107 0.01107 1.83855 A20 1.85558 -0.00171 0.00000 -0.00304 -0.00304 1.85254 D1 3.07919 0.00285 0.00000 0.04007 0.04012 3.11931 D2 0.02783 -0.00256 0.00000 -0.01529 -0.01531 0.01252 D3 -0.06099 0.00323 0.00000 0.04617 0.04620 -0.01479 D4 -3.11235 -0.00218 0.00000 -0.00919 -0.00923 -3.12158 D5 2.87161 0.00017 0.00000 0.05746 0.05750 2.92912 D6 -1.31592 -0.00008 0.00000 0.05841 0.05842 -1.25751 D7 0.72367 0.00046 0.00000 0.06956 0.06954 0.79321 D8 -0.27149 -0.00024 0.00000 0.05091 0.05093 -0.22056 D9 1.82416 -0.00049 0.00000 0.05185 0.05184 1.87601 D10 -2.41944 0.00005 0.00000 0.06301 0.06297 -2.35647 D11 3.09148 0.00044 0.00000 0.01898 0.01898 3.11046 D12 -0.01971 0.00029 0.00000 0.00683 0.00683 -0.01288 D13 -0.04860 0.00085 0.00000 0.02553 0.02552 -0.02308 D14 3.12339 0.00071 0.00000 0.01337 0.01337 3.13676 D15 3.08970 0.00276 0.00000 0.02984 0.02979 3.11949 D16 0.03474 -0.00269 0.00000 -0.02359 -0.02353 0.01121 D17 1.27930 0.00120 0.00000 0.08494 0.08492 1.36423 D18 -0.83194 0.00116 0.00000 0.08334 0.08334 -0.74859 D19 -2.85006 0.00069 0.00000 0.06980 0.06980 -2.78026 D20 -1.80198 -0.00121 0.00000 0.07312 0.07311 -1.72887 D21 2.36996 -0.00124 0.00000 0.07152 0.07153 2.44149 D22 0.35183 -0.00171 0.00000 0.05798 0.05799 0.40982 D23 3.13936 0.00025 0.00000 -0.01273 -0.01272 3.12664 D24 0.05539 -0.00187 0.00000 -0.02393 -0.02394 0.03145 Item Value Threshold Converged? Maximum Force 0.009588 0.002500 NO RMS Force 0.002287 0.001667 NO Maximum Displacement 0.164872 0.010000 NO RMS Displacement 0.058410 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487160 0.000000 3 C 2.526899 3.887796 0.000000 4 C 1.520622 2.576500 1.514438 0.000000 5 O 2.407501 1.213809 4.922523 3.725379 0.000000 6 C 1.338630 2.416191 2.895763 2.534039 2.821067 7 O 3.206652 4.642937 1.211009 2.432589 5.582358 8 O 2.366716 1.364331 4.204121 2.713122 2.256722 9 O 3.299505 4.520519 1.357957 2.377083 5.527268 10 H 2.151113 2.936909 2.124795 1.096041 4.073855 11 H 2.152844 2.752723 2.143806 1.093694 3.936828 12 H 2.125480 3.432290 2.570371 2.801745 3.906279 13 H 2.100747 2.589958 3.976982 3.511828 2.489206 14 H 3.184381 1.875757 5.172431 3.686177 2.268549 15 H 4.073061 5.385932 1.880758 3.207857 6.346036 6 7 8 9 10 6 C 0.000000 7 O 3.221853 0.000000 8 O 3.586652 5.085018 0.000000 9 O 3.638171 2.251560 4.755064 0.000000 10 H 3.158750 2.668630 2.830069 3.197298 0.000000 11 H 3.303088 3.260227 2.482915 2.435119 1.762929 12 H 1.085644 2.577334 4.488128 3.314894 3.416369 13 H 1.085996 4.264618 3.928797 4.635604 4.078274 14 H 4.280599 6.040146 0.975962 5.686686 3.754141 15 H 4.180688 2.279106 5.698155 0.977342 3.922862 11 12 13 14 15 11 H 0.000000 12 H 3.675147 0.000000 13 H 4.180899 1.862466 0.000000 14 H 3.416486 5.260880 4.420794 0.000000 15 H 3.386282 3.623348 5.162982 6.636579 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509343 0.373592 -0.046310 2 6 0 1.932695 -0.048974 0.038270 3 6 0 -1.947840 -0.208789 -0.137437 4 6 0 -0.529984 -0.689354 -0.366053 5 8 0 2.877343 0.679738 0.261764 6 6 0 0.237299 1.668456 0.156789 7 8 0 -2.584942 0.507988 -0.876947 8 8 0 2.088804 -1.381308 -0.210559 9 8 0 -2.432389 -0.633000 1.058098 10 1 0 -0.440029 -0.984846 -1.417669 11 1 0 -0.344941 -1.581888 0.238355 12 1 0 -0.770679 2.065305 0.085270 13 1 0 1.043907 2.358860 0.385073 14 1 0 3.049152 -1.544434 -0.150370 15 1 0 -3.337021 -0.269928 1.128931 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5251544 0.9000275 0.8027239 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.7969904440 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039667142 A.U. after 13 cycles Convg = 0.6088D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004226530 RMS 0.001052534 Step number 23 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.96D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00076 0.00223 0.01854 0.02214 0.02773 Eigenvalues --- 0.02920 0.03827 0.03950 0.04391 0.05031 Eigenvalues --- 0.06123 0.08188 0.10154 0.13884 0.15240 Eigenvalues --- 0.16052 0.16373 0.17206 0.19308 0.23894 Eigenvalues --- 0.24383 0.25790 0.27492 0.30163 0.31265 Eigenvalues --- 0.34103 0.34508 0.35463 0.41090 0.43260 Eigenvalues --- 0.47405 0.49787 0.55257 0.62200 0.76410 Eigenvalues --- 0.87750 0.94081 0.99797 1.351301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.931 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.28641 -0.28641 Cosine: 0.931 > 0.500 Length: 1.060 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.03838150 RMS(Int)= 0.00103859 Iteration 2 RMS(Cart)= 0.00116785 RMS(Int)= 0.00004801 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00004801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004801 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81033 0.00423 0.00485 -0.00167 0.00318 2.81351 R2 2.87356 0.00116 -0.00056 0.00322 0.00266 2.87622 R3 2.52964 -0.00041 -0.00075 0.00045 -0.00030 2.52934 R4 2.29377 -0.00121 -0.00109 0.00033 -0.00075 2.29301 R5 2.57821 -0.00295 -0.00189 -0.00080 -0.00269 2.57552 R6 2.86187 -0.00022 -0.00163 0.00013 -0.00150 2.86037 R7 2.28847 0.00008 -0.00078 0.00092 0.00013 2.28861 R8 2.56617 -0.00178 0.00101 -0.00251 -0.00150 2.56467 R9 2.07122 0.00027 -0.00068 0.00132 0.00064 2.07185 R10 2.06678 -0.00075 0.00010 -0.00236 -0.00226 2.06452 R11 2.05157 -0.00091 -0.00046 -0.00028 -0.00075 2.05082 R12 2.05224 -0.00081 -0.00123 0.00035 -0.00088 2.05136 R13 1.84430 -0.00039 -0.00145 0.00041 -0.00104 1.84326 R14 1.84691 -0.00101 -0.00204 0.00062 -0.00142 1.84549 A1 2.05726 -0.00132 0.00011 -0.00349 -0.00338 2.05387 A2 2.04961 -0.00111 -0.00139 0.00067 -0.00073 2.04889 A3 2.17629 0.00243 0.00128 0.00285 0.00413 2.18042 A4 2.19536 0.00022 0.00076 0.00015 0.00072 2.19608 A5 1.95694 0.00066 0.00070 0.00049 0.00099 1.95793 A6 2.13035 -0.00083 -0.00058 -0.00046 -0.00124 2.12910 A7 2.19960 -0.00135 0.00138 -0.00293 -0.00156 2.19804 A8 1.94748 0.00002 -0.00354 0.00200 -0.00155 1.94593 A9 2.13506 0.00139 0.00233 0.00073 0.00305 2.13811 A10 1.96746 0.00109 -0.00377 -0.00598 -0.00976 1.95770 A11 1.91145 -0.00046 0.00153 -0.00462 -0.00307 1.90838 A12 1.91623 -0.00020 -0.00143 0.00232 0.00088 1.91711 A13 1.88308 -0.00020 0.00131 0.00418 0.00546 1.88854 A14 1.91127 -0.00045 0.00021 0.00390 0.00407 1.91534 A15 1.87165 0.00018 0.00257 0.00050 0.00305 1.87469 A16 2.13209 -0.00002 0.00058 -0.00088 -0.00034 2.13175 A17 2.08967 -0.00002 0.00162 -0.00188 -0.00031 2.08936 A18 2.06129 0.00004 -0.00212 0.00248 0.00032 2.06161 A19 1.83855 0.00105 0.00317 -0.00018 0.00299 1.84154 A20 1.85254 -0.00043 -0.00087 0.00057 -0.00030 1.85224 D1 3.11931 0.00103 0.01149 0.01689 0.02839 -3.13548 D2 0.01252 -0.00091 -0.00438 0.01100 0.00660 0.01912 D3 -0.01479 0.00126 0.01323 0.01189 0.02513 0.01034 D4 -3.12158 -0.00068 -0.00264 0.00600 0.00334 -3.11824 D5 2.92912 -0.00006 0.01647 0.01520 0.03167 2.96079 D6 -1.25751 0.00008 0.01673 0.01340 0.03015 -1.22736 D7 0.79321 -0.00009 0.01992 0.01264 0.03254 0.82575 D8 -0.22056 -0.00033 0.01459 0.02059 0.03518 -0.18538 D9 1.87601 -0.00019 0.01485 0.01879 0.03365 1.90966 D10 -2.35647 -0.00036 0.01804 0.01803 0.03605 -2.32042 D11 3.11046 -0.00017 0.00544 -0.01867 -0.01323 3.09724 D12 -0.01288 0.00007 0.00196 0.00009 0.00205 -0.01083 D13 -0.02308 0.00010 0.00731 -0.02402 -0.01671 -0.03979 D14 3.13676 0.00033 0.00383 -0.00526 -0.00143 3.13533 D15 3.11949 0.00095 0.00853 0.00221 0.01072 3.13021 D16 0.01121 -0.00093 -0.00674 -0.00344 -0.01015 0.00106 D17 1.36423 0.00051 0.02432 -0.11930 -0.09499 1.26924 D18 -0.74859 0.00054 0.02387 -0.11261 -0.08872 -0.83731 D19 -2.78026 0.00068 0.01999 -0.11761 -0.09763 -2.87790 D20 -1.72887 -0.00104 0.02094 -0.11463 -0.09370 -1.82257 D21 2.44149 -0.00100 0.02049 -0.10794 -0.08743 2.35406 D22 0.40982 -0.00086 0.01661 -0.11294 -0.09635 0.31348 D23 3.12664 0.00026 -0.00364 -0.01344 -0.01709 3.10955 D24 0.03145 -0.00114 -0.00686 -0.00885 -0.01570 0.01575 Item Value Threshold Converged? Maximum Force 0.004227 0.002500 NO RMS Force 0.001053 0.001667 YES Maximum Displacement 0.164710 0.010000 NO RMS Displacement 0.038539 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488843 0.000000 3 C 2.519174 3.885120 0.000000 4 C 1.522032 2.576516 1.513642 0.000000 5 O 2.409127 1.213410 4.917421 3.725860 0.000000 6 C 1.338470 2.416991 2.884814 2.537893 2.822340 7 O 3.155972 4.598098 1.211079 2.430969 5.527478 8 O 2.367764 1.362905 4.206149 2.711849 2.254338 9 O 3.339379 4.568212 1.357163 2.374519 5.579502 10 H 2.150354 2.920544 2.128402 1.096378 4.066622 11 H 2.153829 2.763417 2.145173 1.092499 3.939820 12 H 2.124803 3.432664 2.558080 2.806931 3.907092 13 H 2.100033 2.589416 3.966761 3.514290 2.489558 14 H 3.186455 1.876177 5.173793 3.684683 2.268344 15 H 4.093126 5.416206 1.879323 3.204746 6.377955 6 7 8 9 10 6 C 0.000000 7 O 3.146112 0.000000 8 O 3.586643 5.062616 0.000000 9 O 3.690379 2.252795 4.788322 0.000000 10 H 3.171693 2.695954 2.799017 3.173952 0.000000 11 H 3.296728 3.269821 2.507074 2.417751 1.764214 12 H 1.085249 2.492104 4.488075 3.362690 3.436092 13 H 1.085532 4.183312 3.926975 4.698334 4.086283 14 H 4.281900 6.014943 0.975414 5.721944 3.725510 15 H 4.206337 2.280774 5.723112 0.976589 3.909239 11 12 13 14 15 11 H 0.000000 12 H 3.667054 0.000000 13 H 4.175213 1.861905 0.000000 14 H 3.436170 5.261773 4.420738 0.000000 15 H 3.375245 3.644692 5.197891 6.663268 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507376 0.370486 -0.033548 2 6 0 1.934043 -0.049868 0.034096 3 6 0 -1.944203 -0.198846 -0.142452 4 6 0 -0.530100 -0.697429 -0.349432 5 8 0 2.876782 0.673634 0.279356 6 6 0 0.235208 1.662850 0.183753 7 8 0 -2.532640 0.585287 -0.853499 8 8 0 2.092538 -1.377166 -0.231739 9 8 0 -2.484141 -0.694760 0.999664 10 1 0 -0.425726 -1.006787 -1.396068 11 1 0 -0.355243 -1.579394 0.271146 12 1 0 -0.772125 2.060473 0.113450 13 1 0 1.042913 2.352357 0.408636 14 1 0 3.052008 -1.542399 -0.172176 15 1 0 -3.376078 -0.303364 1.070258 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5315902 0.9037698 0.7997984 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0124749988 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039775177 A.U. after 13 cycles Convg = 0.4824D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004257333 RMS 0.001117730 Step number 24 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 2.48D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00112 0.00233 0.01854 0.02204 0.02785 Eigenvalues --- 0.02963 0.03686 0.03949 0.04963 0.05577 Eigenvalues --- 0.06112 0.07426 0.10144 0.13820 0.15261 Eigenvalues --- 0.16055 0.16280 0.17145 0.19420 0.23229 Eigenvalues --- 0.24296 0.25884 0.27025 0.30156 0.30930 Eigenvalues --- 0.33953 0.34271 0.35723 0.41718 0.42853 Eigenvalues --- 0.47584 0.49588 0.55216 0.55722 0.64339 Eigenvalues --- 0.76483 0.92759 0.94415 1.015931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.04918 -0.79059 0.25511 -0.13378 0.62007 Cosine: 0.894 > 0.670 Length: 1.007 GDIIS step was calculated using 5 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.02659458 RMS(Int)= 0.00024051 Iteration 2 RMS(Cart)= 0.00031268 RMS(Int)= 0.00003076 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81351 0.00327 0.00419 -0.00083 0.00336 2.81687 R2 2.87622 0.00135 -0.00017 0.00302 0.00285 2.87907 R3 2.52934 -0.00030 -0.00063 0.00044 -0.00019 2.52915 R4 2.29301 -0.00036 -0.00020 0.00019 -0.00002 2.29300 R5 2.57552 -0.00194 -0.00322 0.00254 -0.00067 2.57484 R6 2.86037 0.00060 0.00022 0.00023 0.00044 2.86081 R7 2.28861 0.00012 -0.00031 0.00122 0.00091 2.28952 R8 2.56467 -0.00135 -0.00111 -0.00282 -0.00392 2.56074 R9 2.07185 0.00015 -0.00043 0.00151 0.00109 2.07294 R10 2.06452 -0.00012 0.00006 -0.00181 -0.00175 2.06278 R11 2.05082 -0.00096 -0.00032 -0.00023 -0.00055 2.05027 R12 2.05136 -0.00046 -0.00058 0.00062 0.00003 2.05139 R13 1.84326 0.00002 -0.00029 0.00131 0.00102 1.84429 R14 1.84549 -0.00015 -0.00054 0.00154 0.00101 1.84649 A1 2.05387 -0.00184 -0.00213 -0.00278 -0.00491 2.04897 A2 2.04889 -0.00157 -0.00121 -0.00059 -0.00180 2.04708 A3 2.18042 0.00341 0.00333 0.00336 0.00670 2.18711 A4 2.19608 0.00011 -0.00066 0.00049 -0.00005 2.19603 A5 1.95793 0.00008 -0.00048 0.00204 0.00169 1.95962 A6 2.12910 -0.00019 0.00067 -0.00237 -0.00157 2.12753 A7 2.19804 -0.00076 -0.00238 -0.00028 -0.00267 2.19536 A8 1.94593 0.00067 0.00126 -0.00042 0.00083 1.94675 A9 2.13811 0.00017 0.00142 0.00099 0.00240 2.14051 A10 1.95770 0.00426 0.00019 0.00722 0.00743 1.96512 A11 1.90838 -0.00097 -0.00066 -0.00101 -0.00167 1.90672 A12 1.91711 -0.00108 -0.00042 -0.00074 -0.00114 1.91597 A13 1.88854 -0.00128 0.00002 -0.00252 -0.00251 1.88603 A14 1.91534 -0.00143 0.00000 -0.00149 -0.00145 1.91389 A15 1.87469 0.00034 0.00085 -0.00188 -0.00104 1.87365 A16 2.13175 0.00028 0.00075 -0.00157 -0.00084 2.13091 A17 2.08936 -0.00036 0.00030 -0.00262 -0.00234 2.08702 A18 2.06161 0.00009 -0.00106 0.00450 0.00342 2.06503 A19 1.84154 0.00056 0.00221 -0.00109 0.00112 1.84266 A20 1.85224 -0.00011 0.00043 -0.00079 -0.00036 1.85188 D1 -3.13548 0.00024 0.01024 -0.00442 0.00581 -3.12967 D2 0.01912 -0.00021 0.00714 -0.01772 -0.01057 0.00855 D3 0.01034 0.00043 0.01174 -0.00312 0.00861 0.01895 D4 -3.11824 -0.00002 0.00865 -0.01643 -0.00777 -3.12601 D5 2.96079 -0.00013 0.03820 -0.05805 -0.01987 2.94092 D6 -1.22736 0.00034 0.03787 -0.05726 -0.01938 -1.24674 D7 0.82575 -0.00046 0.03827 -0.06057 -0.02229 0.80346 D8 -0.18538 -0.00035 0.03653 -0.05946 -0.02295 -0.20833 D9 1.90966 0.00012 0.03620 -0.05867 -0.02246 1.88719 D10 -2.32042 -0.00067 0.03659 -0.06198 -0.02537 -2.34579 D11 3.09724 0.00033 -0.00048 0.01092 0.01043 3.10767 D12 -0.01083 -0.00007 0.00042 -0.00019 0.00024 -0.01059 D13 -0.03979 0.00054 0.00118 0.01233 0.01352 -0.02627 D14 3.13533 0.00015 0.00209 0.00123 0.00332 3.13865 D15 3.13021 0.00020 0.00205 0.00597 0.00803 3.13824 D16 0.00106 -0.00023 -0.00084 -0.00677 -0.00763 -0.00657 D17 1.26924 0.00083 0.05008 -0.06660 -0.01652 1.25272 D18 -0.83731 0.00024 0.05077 -0.06817 -0.01740 -0.85470 D19 -2.87790 0.00135 0.04974 -0.06366 -0.01393 -2.89183 D20 -1.82257 -0.00099 0.04221 -0.07326 -0.03105 -1.85362 D21 2.35406 -0.00158 0.04291 -0.07483 -0.03192 2.32215 D22 0.31348 -0.00046 0.04187 -0.07033 -0.02846 0.28502 D23 3.10955 0.00086 -0.00339 0.00357 0.00019 3.10975 D24 0.01575 -0.00085 -0.01084 -0.00279 -0.01363 0.00212 Item Value Threshold Converged? Maximum Force 0.004257 0.002500 NO RMS Force 0.001118 0.001667 YES Maximum Displacement 0.068087 0.010000 NO RMS Displacement 0.026516 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490621 0.000000 3 C 2.526897 3.888489 0.000000 4 C 1.523540 2.575494 1.513877 0.000000 5 O 2.410713 1.213401 4.923811 3.725585 0.000000 6 C 1.338368 2.417132 2.906321 2.543559 2.821998 7 O 3.156384 4.601883 1.211563 2.429968 5.534095 8 O 2.370322 1.362548 4.201920 2.709807 2.253033 9 O 3.361529 4.576583 1.355087 2.373712 5.595082 10 H 2.150882 2.926004 2.127169 1.096953 4.072108 11 H 2.153633 2.751244 2.143634 1.091574 3.928332 12 H 2.123977 3.432832 2.586047 2.814304 3.906714 13 H 2.098547 2.585810 3.987735 3.517605 2.485179 14 H 3.189789 1.877019 5.170213 3.683285 2.267601 15 H 4.113149 5.425097 1.877665 3.204328 6.394595 6 7 8 9 10 6 C 0.000000 7 O 3.151889 0.000000 8 O 3.587740 5.067129 0.000000 9 O 3.743463 2.252834 4.770428 0.000000 10 H 3.168299 2.697024 2.815580 3.162372 0.000000 11 H 3.305757 3.268993 2.482415 2.411728 1.763259 12 H 1.084956 2.499734 4.489828 3.427984 3.432980 13 H 1.085548 4.192211 3.923670 4.752984 4.081502 14 H 4.283311 6.021506 0.975954 5.703116 3.742919 15 H 4.258212 2.281101 5.707822 0.977122 3.899892 11 12 13 14 15 11 H 0.000000 12 H 3.680484 0.000000 13 H 4.179683 1.863576 0.000000 14 H 3.411852 5.263796 4.417333 0.000000 15 H 3.370942 3.711136 5.254135 6.647013 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511555 0.382311 -0.036340 2 6 0 1.934562 -0.056689 0.029117 3 6 0 -1.948156 -0.187625 -0.137336 4 6 0 -0.533718 -0.675039 -0.368889 5 8 0 2.884755 0.650977 0.291196 6 6 0 0.257287 1.675974 0.193908 7 8 0 -2.537442 0.625020 -0.815741 8 8 0 2.078351 -1.384640 -0.239970 9 8 0 -2.490614 -0.743895 0.972873 10 1 0 -0.439707 -0.956893 -1.424836 11 1 0 -0.352846 -1.572841 0.225057 12 1 0 -0.745717 2.085524 0.135742 13 1 0 1.075993 2.349872 0.426276 14 1 0 3.035561 -1.563240 -0.174117 15 1 0 -3.382852 -0.355708 1.062257 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5163139 0.9042759 0.7958192 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6888361504 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.039939554 A.U. after 12 cycles Convg = 0.7414D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002543243 RMS 0.000692696 Step number 25 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 8.73D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00073 0.00148 0.01855 0.02178 0.02766 Eigenvalues --- 0.03026 0.03701 0.03949 0.04992 0.05158 Eigenvalues --- 0.05967 0.06857 0.10218 0.13837 0.15402 Eigenvalues --- 0.16056 0.16181 0.17183 0.19139 0.23947 Eigenvalues --- 0.24330 0.25831 0.26495 0.29373 0.30703 Eigenvalues --- 0.34171 0.34547 0.35956 0.38070 0.45380 Eigenvalues --- 0.47811 0.49683 0.51275 0.55667 0.65891 Eigenvalues --- 0.76464 0.92936 0.94905 1.016301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.420 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.77306 -2.37957 -0.04537 0.23933 0.41254 Cosine: 0.859 > 0.670 Length: 1.036 GDIIS step was calculated using 5 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.09037095 RMS(Int)= 0.00447007 Iteration 2 RMS(Cart)= 0.00575523 RMS(Int)= 0.00006996 Iteration 3 RMS(Cart)= 0.00001960 RMS(Int)= 0.00006868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81687 0.00254 -0.00000 0.00473 0.00472 2.82159 R2 2.87907 -0.00001 0.00459 -0.00133 0.00326 2.88234 R3 2.52915 -0.00047 0.00039 -0.00080 -0.00041 2.52874 R4 2.29300 -0.00023 0.00077 -0.00052 0.00025 2.29324 R5 2.57484 -0.00178 0.00218 -0.00192 0.00026 2.57510 R6 2.86081 0.00052 0.00135 0.00023 0.00158 2.86239 R7 2.28952 -0.00028 0.00210 -0.00019 0.00191 2.29143 R8 2.56074 -0.00013 -0.00581 -0.00054 -0.00636 2.55439 R9 2.07294 -0.00009 0.00240 -0.00010 0.00230 2.07524 R10 2.06278 0.00032 -0.00269 0.00056 -0.00212 2.06065 R11 2.05027 -0.00068 -0.00063 -0.00121 -0.00184 2.04843 R12 2.05139 -0.00049 0.00095 -0.00118 -0.00023 2.05116 R13 1.84429 -0.00052 0.00233 -0.00171 0.00062 1.84491 R14 1.84649 -0.00055 0.00290 -0.00182 0.00108 1.84757 A1 2.04897 -0.00037 -0.00638 0.00063 -0.00576 2.04321 A2 2.04708 -0.00097 -0.00114 -0.00312 -0.00427 2.04281 A3 2.18711 0.00134 0.00750 0.00245 0.00995 2.19706 A4 2.19603 -0.00011 -0.00022 -0.00086 -0.00081 2.19522 A5 1.95962 -0.00011 0.00200 0.00036 0.00263 1.96225 A6 2.12753 0.00022 -0.00261 0.00053 -0.00181 2.12572 A7 2.19536 -0.00029 -0.00483 0.00256 -0.00237 2.19299 A8 1.94675 0.00077 0.00415 -0.00000 0.00404 1.95079 A9 2.14051 -0.00045 0.00113 -0.00215 -0.00113 2.13938 A10 1.96512 0.00242 0.01293 0.00524 0.01815 1.98327 A11 1.90672 -0.00056 -0.00400 -0.00144 -0.00543 1.90129 A12 1.91597 -0.00052 0.00025 0.00021 0.00041 1.91638 A13 1.88603 -0.00079 -0.00412 -0.00242 -0.00651 1.87952 A14 1.91389 -0.00080 -0.00189 0.00005 -0.00189 1.91200 A15 1.87365 0.00015 -0.00411 -0.00203 -0.00615 1.86750 A16 2.13091 0.00014 -0.00225 -0.00025 -0.00253 2.12838 A17 2.08702 -0.00004 -0.00484 0.00017 -0.00470 2.08231 A18 2.06503 -0.00009 0.00748 -0.00038 0.00707 2.07210 A19 1.84266 0.00023 -0.00164 0.00039 -0.00125 1.84142 A20 1.85188 0.00010 -0.00021 0.00028 0.00007 1.85195 D1 -3.12967 -0.00028 -0.00365 0.00194 -0.00170 -3.13137 D2 0.00855 0.00032 -0.00847 0.00910 0.00066 0.00921 D3 0.01895 -0.00010 -0.00203 0.00796 0.00590 0.02486 D4 -3.12601 0.00050 -0.00684 0.01512 0.00826 -3.11774 D5 2.94092 -0.00001 -0.05182 0.00800 -0.04378 2.89714 D6 -1.24674 0.00017 -0.05137 0.00735 -0.04404 -1.29078 D7 0.80346 -0.00028 -0.05856 0.00417 -0.05439 0.74907 D8 -0.20833 -0.00022 -0.05365 0.00143 -0.05221 -0.26054 D9 1.88719 -0.00004 -0.05321 0.00077 -0.05247 1.83473 D10 -2.34579 -0.00048 -0.06040 -0.00241 -0.06282 -2.40861 D11 3.10767 0.00003 0.01352 -0.01798 -0.00448 3.10319 D12 -0.01059 -0.00004 -0.00327 0.00575 0.00246 -0.00813 D13 -0.02627 0.00023 0.01537 -0.01143 0.00396 -0.02231 D14 3.13865 0.00016 -0.00142 0.01231 0.01090 -3.13364 D15 3.13824 -0.00029 0.00126 -0.00253 -0.00124 3.13700 D16 -0.00657 0.00029 -0.00327 0.00430 0.00101 -0.00556 D17 1.25272 0.00040 -0.09626 -0.04082 -0.13710 1.11562 D18 -0.85470 0.00012 -0.09656 -0.04066 -0.13722 -0.99192 D19 -2.89183 0.00082 -0.08837 -0.03690 -0.12526 -3.01709 D20 -1.85362 -0.00078 -0.11184 -0.05384 -0.16569 -2.01930 D21 2.32215 -0.00106 -0.11213 -0.05368 -0.16581 2.15634 D22 0.28502 -0.00036 -0.10394 -0.04992 -0.15385 0.13117 D23 3.10975 0.00077 0.00385 0.00758 0.01145 3.12119 D24 0.00212 -0.00037 -0.01101 -0.00507 -0.01609 -0.01397 Item Value Threshold Converged? Maximum Force 0.002543 0.002500 NO RMS Force 0.000693 0.001667 YES Maximum Displacement 0.291247 0.010000 NO RMS Displacement 0.089099 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493122 0.000000 3 C 2.544233 3.896228 0.000000 4 C 1.525267 2.574576 1.514712 0.000000 5 O 2.412614 1.213531 4.937188 3.725429 0.000000 6 C 1.338151 2.415989 2.949809 2.551407 2.818785 7 O 3.120583 4.580320 1.212574 2.430148 5.503366 8 O 2.374633 1.362686 4.196820 2.708893 2.252139 9 O 3.457382 4.637437 1.351723 2.374948 5.686970 10 H 2.149308 2.939792 2.123948 1.098172 4.081942 11 H 2.154609 2.729158 2.142156 1.090450 3.910830 12 H 2.121491 3.430812 2.643991 2.823558 3.902486 13 H 2.095415 2.577059 4.029746 3.521233 2.473346 14 H 3.193343 1.876522 5.165424 3.682618 2.264882 15 H 4.196911 5.480299 1.875209 3.205693 6.481164 6 7 8 9 10 6 C 0.000000 7 O 3.094103 0.000000 8 O 3.588976 5.068768 0.000000 9 O 3.925037 2.250016 4.758614 0.000000 10 H 3.154263 2.732407 2.846611 3.105387 0.000000 11 H 3.325417 3.274937 2.442007 2.396465 1.759345 12 H 1.083982 2.424649 4.490942 3.645234 3.409336 13 H 1.085426 4.136452 3.916086 4.945212 4.065076 14 H 4.282288 6.022376 0.976282 5.693814 3.774198 15 H 4.430871 2.277433 5.697363 0.977692 3.853646 11 12 13 14 15 11 H 0.000000 12 H 3.711866 0.000000 13 H 4.191090 1.866557 0.000000 14 H 3.373183 5.262703 4.406194 0.000000 15 H 3.360148 3.928266 5.443636 6.638552 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526176 0.402730 0.035293 2 6 0 -1.937060 -0.080936 -0.034590 3 6 0 1.955445 -0.151759 0.120278 4 6 0 0.542692 -0.624491 0.394152 5 8 0 -2.905626 0.594637 -0.314124 6 6 0 -0.315768 1.702079 -0.205681 7 8 0 2.506728 0.780781 0.665063 8 8 0 -2.046688 -1.407975 0.254996 9 8 0 2.557601 -0.897150 -0.833113 10 1 0 0.469816 -0.855256 1.465327 11 1 0 0.357835 -1.553844 -0.145489 12 1 0 0.671652 2.144731 -0.141818 13 1 0 -1.159490 2.341396 -0.445593 14 1 0 -2.998653 -1.612719 0.184491 15 1 0 3.447931 -0.512392 -0.956214 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4934188 0.9089190 0.7806777 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.0322346978 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040172131 A.U. after 16 cycles Convg = 0.3808D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001744780 RMS 0.000551479 Step number 26 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 3.87D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00068 0.00178 0.01803 0.02121 0.02821 Eigenvalues --- 0.02977 0.03930 0.03948 0.04542 0.04936 Eigenvalues --- 0.06215 0.06769 0.10358 0.13840 0.15696 Eigenvalues --- 0.16021 0.16167 0.17171 0.19445 0.24155 Eigenvalues --- 0.24369 0.25365 0.27084 0.28908 0.30402 Eigenvalues --- 0.34170 0.34794 0.35615 0.38927 0.46787 Eigenvalues --- 0.47880 0.50054 0.54022 0.57041 0.67325 Eigenvalues --- 0.76471 0.93072 0.96237 1.014571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.313 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.33141 0.15676 -1.29350 0.66963 -0.19179 DIIS coeff's: 0.32750 Cosine: 0.876 > 0.500 Length: 1.024 GDIIS step was calculated using 6 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.05035216 RMS(Int)= 0.00141181 Iteration 2 RMS(Cart)= 0.00188318 RMS(Int)= 0.00004294 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00004293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004293 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82159 0.00152 0.00390 0.00184 0.00575 2.82734 R2 2.88234 -0.00147 0.00050 -0.00189 -0.00139 2.88095 R3 2.52874 -0.00032 -0.00055 0.00019 -0.00036 2.52837 R4 2.29324 -0.00034 -0.00050 -0.00004 -0.00054 2.29270 R5 2.57510 -0.00174 0.00079 -0.00233 -0.00154 2.57356 R6 2.86239 0.00007 -0.00050 0.00106 0.00056 2.86295 R7 2.29143 -0.00058 0.00037 -0.00002 0.00036 2.29179 R8 2.55439 0.00165 -0.00129 0.00020 -0.00109 2.55330 R9 2.07524 -0.00019 0.00056 0.00058 0.00114 2.07638 R10 2.06065 0.00067 -0.00036 0.00047 0.00011 2.06076 R11 2.04843 -0.00016 -0.00098 -0.00056 -0.00153 2.04690 R12 2.05116 -0.00039 -0.00070 -0.00021 -0.00092 2.05024 R13 1.84491 -0.00082 -0.00048 -0.00065 -0.00113 1.84378 R14 1.84757 -0.00095 -0.00052 -0.00061 -0.00113 1.84644 A1 2.04321 0.00088 -0.00122 -0.00159 -0.00282 2.04039 A2 2.04281 -0.00005 -0.00228 -0.00107 -0.00336 2.03945 A3 2.19706 -0.00084 0.00346 0.00269 0.00615 2.20321 A4 2.19522 -0.00007 0.00039 -0.00042 -0.00014 2.19508 A5 1.96225 -0.00022 0.00152 -0.00138 0.00003 1.96228 A6 2.12572 0.00029 -0.00160 0.00180 0.00010 2.12582 A7 2.19299 0.00049 0.00018 0.00090 0.00095 2.19394 A8 1.95079 -0.00011 -0.00035 0.00139 0.00091 1.95170 A9 2.13938 -0.00038 0.00044 -0.00224 -0.00193 2.13745 A10 1.98327 0.00035 0.00758 0.00571 0.01326 1.99653 A11 1.90129 0.00011 -0.00040 -0.00221 -0.00258 1.89871 A12 1.91638 0.00014 -0.00081 0.00313 0.00227 1.91864 A13 1.87952 -0.00039 -0.00315 -0.00265 -0.00580 1.87372 A14 1.91200 -0.00016 -0.00182 -0.00020 -0.00212 1.90988 A15 1.86750 -0.00008 -0.00190 -0.00455 -0.00648 1.86102 A16 2.12838 -0.00002 -0.00097 0.00022 -0.00076 2.12762 A17 2.08231 0.00034 -0.00100 -0.00024 -0.00125 2.08107 A18 2.07210 -0.00031 0.00221 0.00009 0.00228 2.07439 A19 1.84142 0.00025 0.00051 0.00075 0.00126 1.84268 A20 1.85195 0.00008 -0.00088 0.00125 0.00037 1.85232 D1 -3.13137 -0.00015 -0.00268 0.01589 0.01325 -3.11812 D2 0.00921 0.00033 -0.00476 0.01550 0.01075 0.01997 D3 0.02486 -0.00007 0.00193 0.01341 0.01532 0.04018 D4 -3.11774 0.00040 -0.00016 0.01302 0.01283 -3.10492 D5 2.89714 0.00016 -0.02568 0.03204 0.00639 2.90354 D6 -1.29078 -0.00003 -0.02502 0.03083 0.00582 -1.28496 D7 0.74907 0.00002 -0.02801 0.02584 -0.00219 0.74688 D8 -0.26054 0.00008 -0.03075 0.03473 0.00400 -0.25654 D9 1.83473 -0.00011 -0.03008 0.03352 0.00343 1.83815 D10 -2.40861 -0.00006 -0.03307 0.02853 -0.00458 -2.41319 D11 3.10319 0.00034 0.01119 -0.00521 0.00597 3.10916 D12 -0.00813 -0.00027 -0.00006 -0.00784 -0.00791 -0.01603 D13 -0.02231 0.00040 0.01625 -0.00790 0.00836 -0.01396 D14 -3.13364 -0.00020 0.00500 -0.01053 -0.00552 -3.13915 D15 3.13700 -0.00022 0.00111 0.00047 0.00155 3.13855 D16 -0.00556 0.00024 -0.00094 0.00009 -0.00083 -0.00639 D17 1.11562 0.00000 -0.04348 -0.04991 -0.09340 1.02222 D18 -0.99192 -0.00009 -0.04558 -0.04888 -0.09444 -1.08636 D19 -3.01709 0.00031 -0.04059 -0.04192 -0.08251 -3.09960 D20 -2.01930 -0.00042 -0.05689 -0.05698 -0.11389 -2.13320 D21 2.15634 -0.00052 -0.05900 -0.05595 -0.11493 2.04141 D22 0.13117 -0.00012 -0.05400 -0.04899 -0.10301 0.02816 D23 3.12119 0.00068 0.00735 0.00753 0.01486 3.13605 D24 -0.01397 0.00026 -0.00559 0.00070 -0.00488 -0.01885 Item Value Threshold Converged? Maximum Force 0.001745 0.002500 YES RMS Force 0.000551 0.001667 YES Maximum Displacement 0.189208 0.010000 NO RMS Displacement 0.050129 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496162 0.000000 3 C 2.554840 3.905801 0.000000 4 C 1.524532 2.574309 1.515008 0.000000 5 O 2.415057 1.213244 4.948738 3.724972 0.000000 6 C 1.337958 2.415991 2.972828 2.554544 2.817783 7 O 3.099626 4.566015 1.212762 2.431165 5.484225 8 O 2.376573 1.361869 4.199510 2.707679 2.251230 9 O 3.516329 4.690487 1.351148 2.375469 5.754597 10 H 2.147210 2.934264 2.120312 1.098773 4.079572 11 H 2.155649 2.728663 2.140915 1.090506 3.907860 12 H 2.120191 3.430657 2.671023 2.828634 3.900808 13 H 2.094086 2.573156 4.051935 3.521955 2.468460 14 H 3.195686 1.876248 5.167935 3.680905 2.265070 15 H 4.250568 5.530286 1.874528 3.205785 6.547504 6 7 8 9 10 6 C 0.000000 7 O 3.064635 0.000000 8 O 3.588592 5.063463 0.000000 9 O 4.021114 2.248480 4.778418 0.000000 10 H 3.156723 2.759169 2.833788 3.060317 0.000000 11 H 3.329798 3.276598 2.443633 2.390951 1.755644 12 H 1.083170 2.391704 4.490994 3.744832 3.417849 13 H 1.084942 4.106988 3.911493 5.048623 4.065494 14 H 4.281960 6.015939 0.975684 5.715890 3.762279 15 H 4.526147 2.275276 5.715286 0.977092 3.815053 11 12 13 14 15 11 H 0.000000 12 H 3.717365 0.000000 13 H 4.191362 1.866702 0.000000 14 H 3.372278 5.262471 4.401675 0.000000 15 H 3.354967 4.031664 5.549630 6.659251 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535176 0.409017 0.030491 2 6 0 -1.942601 -0.094388 -0.034618 3 6 0 1.960451 -0.132485 0.106844 4 6 0 0.546902 -0.609790 0.370107 5 8 0 -2.920529 0.567913 -0.312063 6 6 0 -0.349237 1.714559 -0.195607 7 8 0 2.480254 0.846277 0.599410 8 8 0 -2.033389 -1.422260 0.253828 9 8 0 2.613852 -0.946422 -0.751162 10 1 0 0.477888 -0.856453 1.438609 11 1 0 0.369376 -1.536714 -0.176245 12 1 0 0.631372 2.171228 -0.139772 13 1 0 -1.205391 2.339455 -0.427132 14 1 0 -2.981805 -1.640943 0.185675 15 1 0 3.505014 -0.562123 -0.864543 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4974531 0.9083090 0.7709388 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.6130305025 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040281406 A.U. after 13 cycles Convg = 0.4872D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001911705 RMS 0.000544514 Step number 27 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 2.51D-01 DXMaxT set to 7.52D-01 Eigenvalues --- 0.00041 0.00164 0.01775 0.02145 0.02826 Eigenvalues --- 0.03182 0.03496 0.03943 0.04817 0.04969 Eigenvalues --- 0.06354 0.06432 0.10233 0.13851 0.15367 Eigenvalues --- 0.16046 0.16164 0.17168 0.19419 0.22112 Eigenvalues --- 0.24357 0.26121 0.27123 0.28081 0.30324 Eigenvalues --- 0.34168 0.34541 0.35277 0.41547 0.47779 Eigenvalues --- 0.48636 0.49736 0.52025 0.56005 0.64155 Eigenvalues --- 0.76475 0.89722 0.93984 1.017171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.301 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72221 -0.47268 -0.62149 -0.49879 0.84016 DIIS coeff's: -0.26457 0.29516 Cosine: 0.865 > 0.500 Length: 1.382 GDIIS step was calculated using 7 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.07359699 RMS(Int)= 0.00244435 Iteration 2 RMS(Cart)= 0.00358434 RMS(Int)= 0.00005875 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00005865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005865 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82734 0.00008 0.00580 0.00013 0.00593 2.83327 R2 2.88095 -0.00182 -0.00359 -0.00280 -0.00639 2.87455 R3 2.52837 -0.00020 -0.00078 0.00052 -0.00025 2.52812 R4 2.29270 0.00003 -0.00108 0.00021 -0.00087 2.29183 R5 2.57356 -0.00112 -0.00009 -0.00222 -0.00231 2.57125 R6 2.86295 -0.00010 -0.00079 0.00117 0.00038 2.86333 R7 2.29179 -0.00049 -0.00051 0.00006 -0.00045 2.29134 R8 2.55330 0.00191 0.00210 0.00086 0.00296 2.55626 R9 2.07638 -0.00012 0.00002 0.00136 0.00138 2.07776 R10 2.06076 0.00064 0.00163 0.00040 0.00204 2.06280 R11 2.04690 0.00029 -0.00149 0.00000 -0.00149 2.04541 R12 2.05024 -0.00003 -0.00157 0.00056 -0.00101 2.04923 R13 1.84378 -0.00028 -0.00242 0.00040 -0.00202 1.84175 R14 1.84644 -0.00042 -0.00261 0.00032 -0.00228 1.84416 A1 2.04039 0.00107 0.00166 -0.00322 -0.00157 2.03882 A2 2.03945 0.00051 -0.00315 -0.00011 -0.00326 2.03619 A3 2.20321 -0.00158 0.00144 0.00337 0.00481 2.20802 A4 2.19508 -0.00007 0.00047 0.00013 0.00046 2.19554 A5 1.96228 -0.00024 -0.00003 -0.00132 -0.00149 1.96078 A6 2.12582 0.00031 -0.00000 0.00118 0.00104 2.12686 A7 2.19394 0.00086 0.00380 0.00314 0.00688 2.20082 A8 1.95170 -0.00081 -0.00144 -0.00247 -0.00397 1.94774 A9 2.13745 -0.00005 -0.00259 -0.00076 -0.00340 2.13405 A10 1.99653 -0.00053 0.00970 0.00890 0.01854 2.01507 A11 1.89871 0.00047 0.00033 0.00019 0.00057 1.89928 A12 1.91864 0.00027 0.00123 0.00244 0.00363 1.92228 A13 1.87372 -0.00020 -0.00504 -0.00414 -0.00925 1.86447 A14 1.90988 0.00016 -0.00242 -0.00180 -0.00438 1.90550 A15 1.86102 -0.00016 -0.00487 -0.00685 -0.01177 1.84925 A16 2.12762 -0.00004 -0.00038 0.00067 0.00026 2.12788 A17 2.08107 0.00036 0.00089 -0.00097 -0.00011 2.08096 A18 2.07439 -0.00031 -0.00022 0.00015 -0.00010 2.07429 A19 1.84268 0.00010 0.00111 0.00148 0.00258 1.84526 A20 1.85232 -0.00005 -0.00047 0.00008 -0.00040 1.85192 D1 -3.11812 -0.00027 0.00208 0.01838 0.02048 -3.09764 D2 0.01997 0.00036 0.00966 0.01689 0.02655 0.04651 D3 0.04018 -0.00021 0.00611 0.01567 0.02179 0.06197 D4 -3.10492 0.00042 0.01369 0.01418 0.02786 -3.07706 D5 2.90354 0.00018 0.00044 0.03853 0.03900 2.94254 D6 -1.28496 -0.00009 0.00055 0.03920 0.03980 -1.24516 D7 0.74688 0.00014 -0.00439 0.03244 0.02800 0.77488 D8 -0.25654 0.00013 -0.00405 0.04148 0.03745 -0.21909 D9 1.83815 -0.00013 -0.00394 0.04215 0.03824 1.87640 D10 -2.41319 0.00010 -0.00887 0.03539 0.02644 -2.38675 D11 3.10916 0.00010 0.00980 -0.00893 0.00088 3.11005 D12 -0.01603 0.00002 -0.00574 0.00201 -0.00373 -0.01977 D13 -0.01396 0.00014 0.01427 -0.01184 0.00242 -0.01154 D14 -3.13915 0.00005 -0.00128 -0.00091 -0.00220 -3.14135 D15 3.13855 -0.00029 -0.00316 0.00103 -0.00215 3.13640 D16 -0.00639 0.00032 0.00401 -0.00039 0.00364 -0.00274 D17 1.02222 -0.00018 -0.06493 -0.07303 -0.13793 0.88430 D18 -1.08636 -0.00029 -0.06791 -0.07595 -0.14375 -1.23011 D19 -3.09960 -0.00008 -0.05815 -0.06473 -0.12289 3.06069 D20 -2.13320 -0.00011 -0.07989 -0.08002 -0.15998 -2.29317 D21 2.04141 -0.00023 -0.08288 -0.08294 -0.16580 1.87560 D22 0.02816 -0.00002 -0.07312 -0.07173 -0.14494 -0.11678 D23 3.13605 0.00051 0.01795 0.01403 0.03184 -3.11529 D24 -0.01885 0.00058 0.00338 0.00734 0.01086 -0.00799 Item Value Threshold Converged? Maximum Force 0.001912 0.002500 YES RMS Force 0.000545 0.001667 YES Maximum Displacement 0.260701 0.010000 NO RMS Displacement 0.073586 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499302 0.000000 3 C 2.567295 3.920019 0.000000 4 C 1.521148 2.572841 1.515207 0.000000 5 O 2.417806 1.212784 4.964969 3.722800 0.000000 6 C 1.337824 2.416190 2.994521 2.554448 2.817800 7 O 3.074793 4.547531 1.212524 2.435349 5.459099 8 O 2.377059 1.360648 4.207071 2.705312 2.250396 9 O 3.586792 4.763216 1.352713 2.373720 5.845044 10 H 2.145211 2.914857 2.114067 1.099505 4.067462 11 H 2.156109 2.739192 2.138697 1.091585 3.911886 12 H 2.119557 3.430963 2.694281 2.831507 3.900073 13 H 2.093458 2.570602 4.074386 3.520013 2.466245 14 H 3.197200 1.876186 5.175500 3.677547 2.266831 15 H 4.317873 5.601211 1.874743 3.203472 6.639833 6 7 8 9 10 6 C 0.000000 7 O 3.026255 0.000000 8 O 3.586710 5.054257 0.000000 9 O 4.126113 2.247574 4.818585 0.000000 10 H 3.170376 2.805359 2.786539 2.986540 0.000000 11 H 3.326219 3.276436 2.472194 2.386200 1.749358 12 H 1.082384 2.348859 4.489704 3.847166 3.445361 13 H 1.084408 4.066401 3.906882 5.167474 4.073470 14 H 4.281335 6.004793 0.974614 5.760580 3.716265 15 H 4.635332 2.272580 5.751820 0.975885 3.749249 11 12 13 14 15 11 H 0.000000 12 H 3.711399 0.000000 13 H 4.187207 1.865510 0.000000 14 H 3.395513 5.261818 4.398881 0.000000 15 H 3.348872 4.143218 5.676600 6.701548 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546438 0.410722 0.016693 2 6 0 -1.951398 -0.110141 -0.035214 3 6 0 1.966651 -0.109041 0.089032 4 6 0 0.550638 -0.602156 0.307197 5 8 0 -2.940455 0.541784 -0.295222 6 6 0 -0.385774 1.724769 -0.176285 7 8 0 2.442790 0.914541 0.531510 8 8 0 -2.021559 -1.438446 0.251226 9 8 0 2.691024 -0.984117 -0.645378 10 1 0 0.479484 -0.909869 1.360364 11 1 0 0.391597 -1.507628 -0.281347 12 1 0 0.587742 2.195421 -0.128247 13 1 0 -1.255482 2.340856 -0.376251 14 1 0 -2.966318 -1.671195 0.195267 15 1 0 3.586506 -0.602595 -0.715418 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5203671 0.9056461 0.7588849 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.1624061720 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040437596 A.U. after 13 cycles Convg = 0.6828D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001487294 RMS 0.000494535 Step number 28 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 3.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00153 0.01795 0.02211 0.02830 Eigenvalues --- 0.02861 0.03353 0.03944 0.04713 0.05280 Eigenvalues --- 0.06035 0.06428 0.10090 0.13928 0.15007 Eigenvalues --- 0.16061 0.16198 0.17171 0.18798 0.20844 Eigenvalues --- 0.24436 0.25927 0.26745 0.28734 0.30427 Eigenvalues --- 0.34172 0.34422 0.35236 0.40728 0.47493 Eigenvalues --- 0.47906 0.50339 0.52955 0.55661 0.67812 Eigenvalues --- 0.76469 0.88577 0.93840 1.019841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.42323 -4.43690 1.26818 2.92885 -2.33592 DIIS coeff's: -0.62217 0.37984 0.39490 Cosine: 0.747 > 0.500 Length: 2.621 GDIIS step was calculated using 8 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.10428101 RMS(Int)= 0.02018560 Iteration 2 RMS(Cart)= 0.02957848 RMS(Int)= 0.00058548 Iteration 3 RMS(Cart)= 0.00079217 RMS(Int)= 0.00009012 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00009012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83327 -0.00149 -0.00027 -0.00005 -0.00033 2.83294 R2 2.87455 -0.00119 -0.00792 -0.00048 -0.00840 2.86616 R3 2.52812 -0.00002 0.00097 -0.00079 0.00018 2.52830 R4 2.29183 0.00057 -0.00022 0.00057 0.00035 2.29217 R5 2.57125 -0.00014 -0.00108 -0.00017 -0.00124 2.57001 R6 2.86333 -0.00018 0.00033 0.00009 0.00042 2.86375 R7 2.29134 -0.00024 -0.00031 -0.00057 -0.00088 2.29046 R8 2.55626 0.00099 0.00545 -0.00014 0.00530 2.56156 R9 2.07776 0.00003 0.00280 -0.00024 0.00256 2.08032 R10 2.06280 0.00025 0.00186 0.00057 0.00243 2.06523 R11 2.04541 0.00060 -0.00009 -0.00053 -0.00062 2.04479 R12 2.04923 0.00039 0.00076 0.00005 0.00082 2.05005 R13 1.84175 0.00068 -0.00004 0.00018 0.00014 1.84190 R14 1.84416 0.00061 -0.00032 0.00027 -0.00005 1.84410 A1 2.03882 0.00050 -0.00384 -0.00209 -0.00593 2.03289 A2 2.03619 0.00087 0.00050 -0.00112 -0.00062 2.03557 A3 2.20802 -0.00137 0.00340 0.00325 0.00666 2.21468 A4 2.19554 -0.00005 0.00166 -0.00048 0.00152 2.19705 A5 1.96078 -0.00019 -0.00285 0.00016 -0.00236 1.95843 A6 2.12686 0.00024 0.00017 0.00031 0.00081 2.12767 A7 2.20082 0.00085 0.00921 0.00572 0.01507 2.21589 A8 1.94774 -0.00122 -0.00889 -0.00380 -0.01256 1.93518 A9 2.13405 0.00038 -0.00118 -0.00212 -0.00317 2.13088 A10 2.01507 -0.00097 0.01847 0.00609 0.02450 2.03957 A11 1.89928 0.00052 0.00385 0.00009 0.00388 1.90316 A12 1.92228 0.00030 0.00475 -0.00144 0.00332 1.92560 A13 1.86447 0.00008 -0.00940 0.00068 -0.00882 1.85565 A14 1.90550 0.00027 -0.00582 -0.00255 -0.00841 1.89709 A15 1.84925 -0.00016 -0.01538 -0.00360 -0.01902 1.83022 A16 2.12788 -0.00010 0.00104 -0.00044 0.00059 2.12848 A17 2.08096 0.00019 -0.00100 -0.00081 -0.00181 2.07915 A18 2.07429 -0.00009 -0.00003 0.00124 0.00121 2.07550 A19 1.84526 -0.00015 0.00324 -0.00251 0.00073 1.84599 A20 1.85192 -0.00016 -0.00180 -0.00009 -0.00189 1.85003 D1 -3.09764 -0.00014 0.02966 0.00757 0.03716 -3.06049 D2 0.04651 0.00009 0.03408 0.00886 0.04290 0.08941 D3 0.06197 -0.00014 0.02360 0.00540 0.02904 0.09101 D4 -3.07706 0.00009 0.02802 0.00669 0.03478 -3.04228 D5 2.94254 0.00007 0.05990 0.03208 0.09194 3.03447 D6 -1.24516 -0.00008 0.06304 0.03711 0.10015 -1.14501 D7 0.77488 0.00019 0.04935 0.03204 0.08135 0.85623 D8 -0.21909 0.00010 0.06647 0.03443 0.10091 -0.11818 D9 1.87640 -0.00005 0.06961 0.03946 0.10912 1.98551 D10 -2.38675 0.00022 0.05592 0.03439 0.09032 -2.29643 D11 3.11005 0.00003 0.00294 -0.00628 -0.00333 3.10671 D12 -0.01977 0.00006 0.00187 -0.00539 -0.00352 -0.02328 D13 -0.01154 0.00000 -0.00363 -0.00862 -0.01226 -0.02380 D14 -3.14135 0.00004 -0.00470 -0.00773 -0.01245 3.12939 D15 3.13640 -0.00011 -0.00220 -0.00062 -0.00279 3.13361 D16 -0.00274 0.00012 0.00211 0.00061 0.00268 -0.00006 D17 0.88430 -0.00030 -0.19759 -0.05411 -0.25171 0.63259 D18 -1.23011 -0.00040 -0.20730 -0.05863 -0.26596 -1.49607 D19 3.06069 -0.00040 -0.18192 -0.05355 -0.23555 2.82515 D20 -2.29317 0.00012 -0.20807 -0.06062 -0.26864 -2.56181 D21 1.87560 0.00002 -0.21779 -0.06515 -0.28289 1.59272 D22 -0.11678 0.00002 -0.19241 -0.06007 -0.25247 -0.36925 D23 -3.11529 0.00011 0.03708 0.00116 0.03837 -3.07693 D24 -0.00799 0.00052 0.02786 -0.00488 0.02286 0.01487 Item Value Threshold Converged? Maximum Force 0.001487 0.002500 YES RMS Force 0.000495 0.001667 YES Maximum Displacement 0.370854 0.010000 NO RMS Displacement 0.127327 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499129 0.000000 3 C 2.583367 3.933356 0.000000 4 C 1.516705 2.564206 1.515429 0.000000 5 O 2.418730 1.212967 4.984354 3.714728 0.000000 6 C 1.337920 2.415660 3.021070 2.554750 2.819552 7 O 3.039199 4.514840 1.212058 2.444267 5.419870 8 O 2.374507 1.359991 4.207330 2.693723 2.250476 9 O 3.674877 4.850875 1.355520 2.366030 5.960180 10 H 2.145188 2.864119 2.108564 1.100859 4.032874 11 H 2.155563 2.761596 2.133682 1.092872 3.919883 12 H 2.119712 3.430358 2.722026 2.836535 3.901507 13 H 2.092809 2.568190 4.103496 3.518094 2.466433 14 H 3.195708 1.876168 5.177589 3.665750 2.267804 15 H 4.400133 5.684347 1.875872 3.197026 6.754989 6 7 8 9 10 6 C 0.000000 7 O 2.970401 0.000000 8 O 3.583261 5.032368 0.000000 9 O 4.254794 2.247710 4.856800 0.000000 10 H 3.209745 2.902085 2.674541 2.846956 0.000000 11 H 3.307273 3.262929 2.536567 2.397316 1.738823 12 H 1.082056 2.286234 4.485876 3.970919 3.513655 13 H 1.084841 4.008375 3.901909 5.316253 4.101703 14 H 4.279437 5.981224 0.974690 5.807333 3.607841 15 H 4.765987 2.270181 5.783669 0.975858 3.632717 11 12 13 14 15 11 H 0.000000 12 H 3.683302 0.000000 13 H 4.169823 1.866271 0.000000 14 H 3.451924 5.259375 4.395461 0.000000 15 H 3.354719 4.274634 5.831626 6.743131 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562384 0.413503 -0.005756 2 6 0 -1.959155 -0.130463 -0.028549 3 6 0 1.972866 -0.078434 0.059746 4 6 0 0.553789 -0.596763 0.178405 5 8 0 -2.967501 0.508446 -0.243773 6 6 0 -0.432624 1.738527 -0.138066 7 8 0 2.388219 0.999281 0.427302 8 8 0 -1.995862 -1.464023 0.235733 9 8 0 2.788527 -1.021083 -0.472744 10 1 0 0.470903 -1.044904 1.180498 11 1 0 0.427194 -1.432828 -0.513937 12 1 0 0.532817 2.225820 -0.101805 13 1 0 -1.321545 2.345052 -0.275282 14 1 0 -2.937341 -1.714370 0.204688 15 1 0 3.685953 -0.637956 -0.460988 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5584401 0.9049033 0.7448131 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.8518266048 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040683502 A.U. after 14 cycles Convg = 0.4245D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001353660 RMS 0.000393922 Step number 29 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 6.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00141 0.01791 0.02069 0.02735 Eigenvalues --- 0.03005 0.03412 0.03942 0.04452 0.04872 Eigenvalues --- 0.06102 0.06411 0.10025 0.13987 0.14716 Eigenvalues --- 0.16034 0.16198 0.17131 0.17475 0.20464 Eigenvalues --- 0.24070 0.25039 0.26747 0.27890 0.30618 Eigenvalues --- 0.34241 0.34349 0.35271 0.37626 0.46704 Eigenvalues --- 0.47782 0.49924 0.51140 0.55752 0.64053 Eigenvalues --- 0.76453 0.90098 0.93462 1.014991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.354 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.40152 -0.16905 -1.52771 1.26670 0.50986 DIIS coeff's: -0.59513 0.11380 Cosine: 0.635 > 0.500 Length: 1.599 GDIIS step was calculated using 7 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.03713223 RMS(Int)= 0.00078731 Iteration 2 RMS(Cart)= 0.00104126 RMS(Int)= 0.00007881 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00007881 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83294 -0.00127 -0.00507 -0.00103 -0.00610 2.82684 R2 2.86616 -0.00019 -0.00208 -0.00086 -0.00295 2.86321 R3 2.52830 0.00014 0.00044 0.00023 0.00067 2.52897 R4 2.29217 0.00032 0.00071 0.00003 0.00074 2.29291 R5 2.57001 0.00073 0.00094 0.00137 0.00231 2.57232 R6 2.86375 -0.00028 -0.00013 -0.00064 -0.00077 2.86298 R7 2.29046 -0.00019 -0.00055 -0.00048 -0.00103 2.28943 R8 2.56156 -0.00032 0.00269 0.00072 0.00340 2.56497 R9 2.08032 -0.00034 0.00026 -0.00101 -0.00074 2.07958 R10 2.06523 0.00038 0.00079 0.00180 0.00259 2.06781 R11 2.04479 0.00029 0.00126 -0.00062 0.00065 2.04544 R12 2.05005 0.00021 0.00140 -0.00037 0.00103 2.05109 R13 1.84190 0.00063 0.00164 -0.00029 0.00135 1.84325 R14 1.84410 0.00044 0.00153 -0.00051 0.00102 1.84513 A1 2.03289 0.00045 -0.00091 0.00219 0.00126 2.03415 A2 2.03557 0.00032 0.00268 -0.00120 0.00147 2.03704 A3 2.21468 -0.00077 -0.00170 -0.00101 -0.00272 2.21196 A4 2.19705 -0.00004 0.00081 -0.00018 0.00064 2.19769 A5 1.95843 0.00027 -0.00071 0.00111 0.00040 1.95883 A6 2.12767 -0.00023 -0.00013 -0.00090 -0.00103 2.12665 A7 2.21589 0.00113 0.00538 0.00874 0.01425 2.23015 A8 1.93518 -0.00135 -0.00669 -0.00661 -0.01316 1.92202 A9 2.13088 0.00025 0.00128 -0.00213 -0.00073 2.13015 A10 2.03957 -0.00029 0.00114 0.00651 0.00773 2.04730 A11 1.90316 0.00039 0.00473 0.00303 0.00763 1.91079 A12 1.92560 0.00001 -0.00142 -0.00013 -0.00137 1.92422 A13 1.85565 -0.00004 0.00017 -0.00103 -0.00096 1.85469 A14 1.89709 0.00000 -0.00276 -0.00503 -0.00751 1.88957 A15 1.83022 -0.00007 -0.00265 -0.00451 -0.00712 1.82310 A16 2.12848 -0.00014 0.00099 -0.00171 -0.00069 2.12779 A17 2.07915 0.00005 -0.00009 0.00028 0.00022 2.07937 A18 2.07550 0.00009 -0.00108 0.00155 0.00049 2.07600 A19 1.84599 -0.00018 -0.00050 -0.00161 -0.00211 1.84388 A20 1.85003 -0.00005 -0.00147 0.00125 -0.00022 1.84980 D1 -3.06049 -0.00012 0.00214 -0.00711 -0.00495 -3.06544 D2 0.08941 -0.00027 0.00361 -0.01101 -0.00738 0.08203 D3 0.09101 -0.00013 -0.00200 -0.00545 -0.00746 0.08354 D4 -3.04228 -0.00028 -0.00053 -0.00935 -0.00989 -3.05217 D5 3.03447 -0.00005 0.02578 -0.00933 0.01634 3.05082 D6 -1.14501 0.00001 0.03042 -0.00374 0.02671 -1.11830 D7 0.85623 0.00017 0.02912 -0.00751 0.02171 0.87794 D8 -0.11818 -0.00003 0.03048 -0.01119 0.01917 -0.09902 D9 1.98551 0.00003 0.03512 -0.00560 0.02954 2.01505 D10 -2.29643 0.00018 0.03382 -0.00937 0.02454 -2.27189 D11 3.10671 0.00017 -0.00221 0.00943 0.00722 3.11393 D12 -0.02328 0.00019 0.00777 -0.00322 0.00455 -0.01874 D13 -0.02380 0.00015 -0.00689 0.01127 0.00439 -0.01941 D14 3.12939 0.00018 0.00309 -0.00138 0.00172 3.13111 D15 3.13361 0.00009 -0.00095 0.00251 0.00156 3.13516 D16 -0.00006 -0.00006 0.00045 -0.00122 -0.00077 -0.00083 D17 0.63259 -0.00018 -0.00539 -0.07926 -0.08467 0.54792 D18 -1.49607 -0.00047 -0.01225 -0.08671 -0.09908 -1.59515 D19 2.82515 -0.00038 -0.00829 -0.07872 -0.08706 2.73809 D20 -2.56181 0.00029 0.00291 -0.07941 -0.07639 -2.63820 D21 1.59272 0.00000 -0.00395 -0.08686 -0.09080 1.50192 D22 -0.36925 0.00009 0.00001 -0.07887 -0.07878 -0.44803 D23 -3.07693 -0.00033 0.00527 0.00098 0.00645 -3.07048 D24 0.01487 0.00015 0.01370 0.00123 0.01473 0.02960 Item Value Threshold Converged? Maximum Force 0.001354 0.002500 YES RMS Force 0.000394 0.001667 YES Maximum Displacement 0.095208 0.010000 NO RMS Displacement 0.037298 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495900 0.000000 3 C 2.587802 3.934197 0.000000 4 C 1.515145 2.561139 1.515022 0.000000 5 O 2.416507 1.213358 4.987475 3.712313 0.000000 6 C 1.338274 2.414242 3.025274 2.551917 2.818798 7 O 3.040374 4.515206 1.211516 2.451917 5.417555 8 O 2.373084 1.361214 4.205886 2.691968 2.251259 9 O 3.689060 4.857505 1.357321 2.356395 5.976908 10 H 2.149129 2.856448 2.107199 1.100465 4.027044 11 H 2.154228 2.766938 2.128798 1.094240 3.924770 12 H 2.119921 3.428660 2.723619 2.832249 3.901108 13 H 2.093711 2.568832 4.108760 3.516387 2.467163 14 H 3.193438 1.876304 5.177090 3.664577 2.266380 15 H 4.416947 5.693512 1.877671 3.190611 6.774955 6 7 8 9 10 6 C 0.000000 7 O 2.961063 0.000000 8 O 3.583651 5.040131 0.000000 9 O 4.281746 2.248393 4.844102 0.000000 10 H 3.221693 2.943415 2.659172 2.792876 0.000000 11 H 3.299104 3.253868 2.547438 2.392110 1.734815 12 H 1.082399 2.269164 4.485603 3.998451 3.530585 13 H 1.085389 3.998061 3.904342 5.348004 4.112457 14 H 4.278696 5.988593 0.975405 5.797564 3.593044 15 H 4.797443 2.270999 5.773619 0.976399 3.591111 11 12 13 14 15 11 H 0.000000 12 H 3.668524 0.000000 13 H 4.164862 1.867310 0.000000 14 H 3.464059 5.258504 4.396241 0.000000 15 H 3.347610 4.308324 5.868565 6.735637 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567860 0.415061 -0.005639 2 6 0 -1.959164 -0.134165 -0.024108 3 6 0 1.973708 -0.068275 0.053867 4 6 0 0.554815 -0.589820 0.153993 5 8 0 -2.973532 0.503226 -0.216533 6 6 0 -0.443441 1.742374 -0.122846 7 8 0 2.386598 1.025417 0.371874 8 8 0 -1.986996 -1.474408 0.212275 9 8 0 2.797040 -1.041252 -0.412782 10 1 0 0.474174 -1.077021 1.137434 11 1 0 0.437823 -1.405877 -0.565539 12 1 0 0.521818 2.231313 -0.094512 13 1 0 -1.335997 2.348420 -0.241673 14 1 0 -2.928749 -1.726907 0.184686 15 1 0 3.697698 -0.664845 -0.390666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5613388 0.9069279 0.7414748 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.8350226165 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040773882 A.U. after 12 cycles Convg = 0.9979D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000705220 RMS 0.000190047 Step number 30 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00141 0.01531 0.01814 0.02863 Eigenvalues --- 0.03162 0.03311 0.03945 0.04497 0.04794 Eigenvalues --- 0.06093 0.06378 0.10372 0.14156 0.15285 Eigenvalues --- 0.16049 0.16097 0.17168 0.19843 0.20785 Eigenvalues --- 0.23790 0.25034 0.26712 0.27258 0.30544 Eigenvalues --- 0.34176 0.34596 0.35461 0.38526 0.47312 Eigenvalues --- 0.47772 0.49841 0.50641 0.55732 0.63351 Eigenvalues --- 0.76446 0.88522 0.93446 1.016871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.35447 0.15454 -1.13704 1.07722 -0.09895 DIIS coeff's: -0.56176 0.38064 -0.16913 Cosine: 0.842 > 0.500 Length: 2.583 GDIIS step was calculated using 8 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.08853936 RMS(Int)= 0.01487743 Iteration 2 RMS(Cart)= 0.02045808 RMS(Int)= 0.00031897 Iteration 3 RMS(Cart)= 0.00041989 RMS(Int)= 0.00006464 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006464 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82684 0.00026 -0.00199 0.00025 -0.00175 2.82510 R2 2.86321 0.00029 -0.00094 -0.00038 -0.00132 2.86189 R3 2.52897 0.00012 0.00017 0.00069 0.00086 2.52983 R4 2.29291 -0.00014 0.00070 -0.00024 0.00046 2.29337 R5 2.57232 0.00009 0.00072 0.00087 0.00159 2.57391 R6 2.86298 0.00022 0.00016 0.00018 0.00034 2.86332 R7 2.28943 -0.00011 0.00013 -0.00014 -0.00002 2.28942 R8 2.56497 -0.00071 -0.00009 0.00042 0.00033 2.56530 R9 2.07958 -0.00010 0.00137 -0.00047 0.00090 2.08048 R10 2.06781 -0.00016 0.00017 0.00084 0.00101 2.06882 R11 2.04544 -0.00009 -0.00050 -0.00077 -0.00126 2.04417 R12 2.05109 -0.00015 0.00077 -0.00062 0.00015 2.05124 R13 1.84325 -0.00003 0.00114 -0.00082 0.00032 1.84357 R14 1.84513 -0.00011 0.00118 -0.00106 0.00012 1.84525 A1 2.03415 0.00012 -0.00440 0.00039 -0.00402 2.03013 A2 2.03704 -0.00002 -0.00049 -0.00099 -0.00149 2.03555 A3 2.21196 -0.00010 0.00493 0.00062 0.00554 2.21751 A4 2.19769 0.00002 0.00050 0.00069 0.00117 2.19886 A5 1.95883 0.00026 0.00062 0.00115 0.00176 1.96059 A6 2.12665 -0.00028 -0.00107 -0.00184 -0.00293 2.12372 A7 2.23015 -0.00047 0.00830 0.00173 0.00988 2.24002 A8 1.92202 0.00054 -0.00718 -0.00014 -0.00747 1.91455 A9 2.13015 -0.00007 -0.00099 -0.00159 -0.00273 2.12741 A10 2.04730 -0.00011 0.01266 0.00683 0.01935 2.06665 A11 1.91079 -0.00015 0.00110 -0.00002 0.00102 1.91181 A12 1.92422 0.00012 0.00047 0.00089 0.00129 1.92551 A13 1.85469 0.00016 -0.00245 -0.00149 -0.00409 1.85060 A14 1.88957 -0.00006 -0.00481 -0.00334 -0.00837 1.88121 A15 1.82310 0.00005 -0.00915 -0.00421 -0.01344 1.80965 A16 2.12779 -0.00008 -0.00121 -0.00062 -0.00182 2.12596 A17 2.07937 -0.00004 -0.00254 -0.00075 -0.00327 2.07609 A18 2.07600 0.00012 0.00369 0.00139 0.00509 2.08109 A19 1.84388 0.00003 -0.00160 0.00032 -0.00128 1.84261 A20 1.84980 0.00010 -0.00058 0.00074 0.00016 1.84996 D1 -3.06544 -0.00016 0.01322 -0.00577 0.00745 -3.05799 D2 0.08203 -0.00022 0.01096 -0.00569 0.00525 0.08728 D3 0.08354 -0.00016 0.00983 -0.00907 0.00077 0.08432 D4 -3.05217 -0.00023 0.00756 -0.00900 -0.00142 -3.05359 D5 3.05082 0.00001 0.02519 0.02042 0.04565 3.09647 D6 -1.11830 0.00002 0.03184 0.02335 0.05525 -1.06306 D7 0.87794 0.00006 0.02171 0.01877 0.04040 0.91834 D8 -0.09902 0.00001 0.02896 0.02410 0.05308 -0.04593 D9 2.01505 0.00003 0.03560 0.02703 0.06268 2.07773 D10 -2.27189 0.00007 0.02547 0.02245 0.04783 -2.22406 D11 3.11393 -0.00000 -0.00302 0.00723 0.00423 3.11816 D12 -0.01874 0.00008 -0.00023 0.00562 0.00541 -0.01333 D13 -0.01941 -0.00001 -0.00675 0.00355 -0.00322 -0.02263 D14 3.13111 0.00007 -0.00395 0.00193 -0.00203 3.12907 D15 3.13516 0.00006 0.00086 0.00085 0.00170 3.13686 D16 -0.00083 -0.00001 -0.00132 0.00091 -0.00040 -0.00123 D17 0.54792 -0.00021 -0.17406 -0.06430 -0.23831 0.30960 D18 -1.59515 -0.00007 -0.18203 -0.06772 -0.24967 -1.84482 D19 2.73809 -0.00017 -0.16808 -0.06071 -0.22883 2.50926 D20 -2.63820 -0.00015 -0.18182 -0.06443 -0.24626 -2.88446 D21 1.50192 -0.00001 -0.18979 -0.06785 -0.25762 1.24430 D22 -0.44803 -0.00011 -0.17585 -0.06083 -0.23678 -0.68481 D23 -3.07048 -0.00032 0.00958 -0.00379 0.00568 -3.06480 D24 0.02960 -0.00028 0.00243 -0.00381 -0.00127 0.02833 Item Value Threshold Converged? Maximum Force 0.000705 0.002500 YES RMS Force 0.000190 0.001667 YES Maximum Displacement 0.312674 0.010000 NO RMS Displacement 0.106580 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494977 0.000000 3 C 2.602484 3.941975 0.000000 4 C 1.514446 2.556572 1.515204 0.000000 5 O 2.416584 1.213599 5.001579 3.708819 0.000000 6 C 1.338727 2.412710 3.053971 2.555201 2.817763 7 O 3.031562 4.509229 1.211507 2.457890 5.408880 8 O 2.374386 1.362057 4.203394 2.688192 2.250390 9 O 3.735568 4.890198 1.357497 2.350549 6.030818 10 H 2.149621 2.828342 2.104585 1.100941 4.004882 11 H 2.154947 2.778468 2.123144 1.094774 3.931527 12 H 2.118707 3.426125 2.756236 2.836341 3.899393 13 H 2.092193 2.563577 4.137836 3.516945 2.461954 14 H 3.193677 1.876285 5.175581 3.660715 2.263243 15 H 4.457890 5.722641 1.877978 3.186551 6.825624 6 7 8 9 10 6 C 0.000000 7 O 2.945888 0.000000 8 O 3.584531 5.044525 0.000000 9 O 4.363681 2.246845 4.833976 0.000000 10 H 3.244499 3.029165 2.608014 2.658805 0.000000 11 H 3.290295 3.217733 2.576107 2.445213 1.726535 12 H 1.081731 2.247941 4.485718 4.088005 3.568477 13 H 1.085468 3.984255 3.900610 5.438032 4.126189 14 H 4.277683 5.992123 0.975577 5.791727 3.543109 15 H 4.875595 2.268583 5.763717 0.976465 3.490990 11 12 13 14 15 11 H 0.000000 12 H 3.652141 0.000000 13 H 4.156061 1.869597 0.000000 14 H 3.491058 5.257005 4.389771 0.000000 15 H 3.384271 4.397380 5.957033 6.729473 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578921 0.423214 -0.005198 2 6 0 -1.960741 -0.147258 -0.014770 3 6 0 1.979925 -0.050838 0.017342 4 6 0 0.558702 -0.574000 0.064988 5 8 0 -2.990553 0.480725 -0.148733 6 6 0 -0.480133 1.757224 -0.058582 7 8 0 2.372715 1.077295 0.219284 8 8 0 -1.963815 -1.498998 0.152527 9 8 0 2.835815 -1.073870 -0.234962 10 1 0 0.480376 -1.157041 0.995579 11 1 0 0.453106 -1.327344 -0.722319 12 1 0 0.477662 2.259426 -0.034845 13 1 0 -1.387920 2.349371 -0.117968 14 1 0 -2.902852 -1.762927 0.135177 15 1 0 3.733349 -0.692766 -0.183244 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5688772 0.9084127 0.7326347 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5482019330 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040839587 A.U. after 13 cycles Convg = 0.9825D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001265582 RMS 0.000395224 Step number 31 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.61D-01 RLast= 6.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00045 0.00141 0.01441 0.01825 0.02840 Eigenvalues --- 0.02962 0.03371 0.03943 0.04474 0.05184 Eigenvalues --- 0.06048 0.06377 0.10493 0.14234 0.15309 Eigenvalues --- 0.16044 0.16108 0.17171 0.19267 0.20493 Eigenvalues --- 0.23802 0.25029 0.26607 0.27248 0.30596 Eigenvalues --- 0.34182 0.34952 0.35466 0.38364 0.47318 Eigenvalues --- 0.47773 0.49659 0.51228 0.55859 0.63431 Eigenvalues --- 0.76448 0.88183 0.93442 1.014471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.49147 0.70078 -0.19226 Cosine: 0.913 > 0.500 Length: 1.029 GDIIS step was calculated using 3 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03132180 RMS(Int)= 0.00036121 Iteration 2 RMS(Cart)= 0.00063363 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82510 0.00078 -0.00029 -0.00144 -0.00172 2.82337 R2 2.86189 -0.00052 0.00010 0.00293 0.00303 2.86492 R3 2.52983 -0.00002 -0.00031 0.00070 0.00040 2.53023 R4 2.29337 -0.00029 -0.00009 0.00028 0.00019 2.29356 R5 2.57391 -0.00021 -0.00037 0.00153 0.00117 2.57508 R6 2.86332 -0.00026 -0.00032 0.00016 -0.00016 2.86316 R7 2.28942 -0.00023 -0.00019 0.00013 -0.00005 2.28936 R8 2.56530 -0.00039 0.00049 -0.00202 -0.00154 2.56376 R9 2.08048 -0.00071 -0.00060 -0.00151 -0.00211 2.07837 R10 2.06882 0.00059 -0.00002 -0.00010 -0.00012 2.06870 R11 2.04417 0.00016 0.00077 -0.00046 0.00030 2.04448 R12 2.05124 -0.00017 0.00012 -0.00044 -0.00032 2.05092 R13 1.84357 -0.00021 0.00010 0.00019 0.00029 1.84386 R14 1.84525 -0.00047 0.00013 -0.00003 0.00010 1.84535 A1 2.03013 0.00056 0.00229 0.00002 0.00231 2.03245 A2 2.03555 0.00017 0.00104 0.00018 0.00123 2.03677 A3 2.21751 -0.00073 -0.00334 -0.00021 -0.00354 2.21396 A4 2.19886 -0.00016 -0.00047 0.00007 -0.00040 2.19846 A5 1.96059 -0.00004 -0.00082 0.00208 0.00126 1.96185 A6 2.12372 0.00019 0.00129 -0.00214 -0.00085 2.12287 A7 2.24002 -0.00022 -0.00228 -0.00120 -0.00353 2.23649 A8 1.91455 -0.00003 0.00127 0.00138 0.00261 1.91716 A9 2.12741 0.00029 0.00125 0.00044 0.00164 2.12906 A10 2.06665 -0.00127 -0.00835 -0.00176 -0.01012 2.05653 A11 1.91181 0.00047 0.00095 -0.00027 0.00069 1.91251 A12 1.92551 0.00017 -0.00092 -0.00115 -0.00209 1.92343 A13 1.85060 0.00043 0.00190 0.00463 0.00652 1.85712 A14 1.88121 0.00037 0.00281 -0.00189 0.00090 1.88211 A15 1.80965 -0.00002 0.00547 0.00101 0.00648 1.81613 A16 2.12596 -0.00004 0.00080 -0.00125 -0.00045 2.12551 A17 2.07609 0.00015 0.00171 -0.00119 0.00052 2.07662 A18 2.08109 -0.00012 -0.00249 0.00243 -0.00006 2.08102 A19 1.84261 0.00003 0.00024 -0.00083 -0.00059 1.84202 A20 1.84996 -0.00008 -0.00012 0.00129 0.00117 1.85113 D1 -3.05799 -0.00033 -0.00474 -0.02025 -0.02499 -3.08298 D2 0.08728 -0.00029 -0.00409 -0.02293 -0.02701 0.06027 D3 0.08432 -0.00027 -0.00183 -0.02201 -0.02385 0.06047 D4 -3.05359 -0.00023 -0.00118 -0.02468 -0.02587 -3.07946 D5 3.09647 -0.00008 -0.02007 0.00172 -0.01836 3.07811 D6 -1.06306 -0.00004 -0.02296 0.00647 -0.01648 -1.07954 D7 0.91834 0.00030 -0.01637 0.00689 -0.00948 0.90886 D8 -0.04593 -0.00014 -0.02331 0.00369 -0.01963 -0.06556 D9 2.07773 -0.00010 -0.02620 0.00844 -0.01775 2.05998 D10 -2.22406 0.00023 -0.01960 0.00886 -0.01075 -2.23481 D11 3.11816 0.00021 -0.00076 0.00608 0.00532 3.12347 D12 -0.01333 0.00008 -0.00188 0.00629 0.00441 -0.00892 D13 -0.02263 0.00028 0.00248 0.00411 0.00659 -0.01604 D14 3.12907 0.00015 0.00136 0.00431 0.00568 3.13475 D15 3.13686 0.00002 -0.00057 0.00219 0.00163 3.13849 D16 -0.00123 0.00005 0.00006 -0.00035 -0.00029 -0.00152 D17 0.30960 -0.00031 0.10491 -0.06503 0.03987 0.34947 D18 -1.84482 -0.00041 0.10792 -0.06731 0.04062 -1.80420 D19 2.50926 -0.00075 0.09963 -0.06973 0.02991 2.53916 D20 -2.88446 0.00067 0.11055 -0.05129 0.05924 -2.82522 D21 1.24430 0.00057 0.11355 -0.05357 0.05999 1.30429 D22 -0.68481 0.00024 0.10526 -0.05599 0.04928 -0.63553 D23 -3.06480 -0.00100 -0.00165 -0.02877 -0.03042 -3.09522 D24 0.02833 -0.00010 0.00348 -0.01613 -0.01265 0.01568 Item Value Threshold Converged? Maximum Force 0.001266 0.002500 YES RMS Force 0.000395 0.001667 YES Maximum Displacement 0.090455 0.010000 NO RMS Displacement 0.031376 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494064 0.000000 3 C 2.595905 3.937974 0.000000 4 C 1.516051 2.559002 1.515118 0.000000 5 O 2.415592 1.213699 4.995522 3.711635 0.000000 6 C 1.338938 2.413003 3.039293 2.554595 2.817287 7 O 3.021986 4.500044 1.211479 2.455716 5.395559 8 O 2.375110 1.362675 4.206345 2.691677 2.250493 9 O 3.725429 4.885670 1.356684 2.351975 6.023073 10 H 2.150699 2.838723 2.108659 1.099826 4.009443 11 H 2.154803 2.776170 2.123694 1.094711 3.935903 12 H 2.118769 3.426182 2.736790 2.833286 3.899108 13 H 2.092558 2.565203 4.123115 3.517342 2.462460 14 H 3.193791 1.876528 5.178359 3.664583 2.262542 15 H 4.445919 5.716128 1.878104 3.188765 6.813600 6 7 8 9 10 6 C 0.000000 7 O 2.926821 0.000000 8 O 3.586715 5.043809 0.000000 9 O 4.340585 2.247117 4.840853 0.000000 10 H 3.238574 3.018483 2.637178 2.694363 0.000000 11 H 3.291599 3.222276 2.560403 2.432031 1.729987 12 H 1.081892 2.224052 4.487610 4.057328 3.557188 13 H 1.085299 3.963295 3.904095 5.414048 4.122342 14 H 4.279051 5.990064 0.975728 5.799397 3.569890 15 H 4.847066 2.270402 5.771829 0.976517 3.528149 11 12 13 14 15 11 H 0.000000 12 H 3.652092 0.000000 13 H 4.158680 1.869557 0.000000 14 H 3.479727 5.258305 4.392396 0.000000 15 H 3.371253 4.359662 5.925825 6.737857 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574804 0.418123 -0.001328 2 6 0 -1.959625 -0.142492 -0.015765 3 6 0 1.977116 -0.056529 0.032360 4 6 0 0.558359 -0.583927 0.099908 5 8 0 -2.984728 0.493602 -0.148483 6 6 0 -0.464308 1.750360 -0.076762 7 8 0 2.365944 1.072883 0.234652 8 8 0 -1.973773 -1.495852 0.142657 9 8 0 2.831114 -1.068556 -0.262731 10 1 0 0.477454 -1.137340 1.046905 11 1 0 0.450506 -1.355591 -0.669048 12 1 0 0.497974 2.244408 -0.056244 13 1 0 -1.366175 2.349400 -0.152003 14 1 0 -2.915099 -1.751749 0.121053 15 1 0 3.726454 -0.678957 -0.249905 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5721838 0.9098248 0.7346698 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.7610062401 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040882139 A.U. after 12 cycles Convg = 0.6991D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001400835 RMS 0.000375492 Step number 32 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.46D-01 RLast= 1.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00032 0.00144 0.01150 0.01833 0.02858 Eigenvalues --- 0.03088 0.03359 0.03944 0.04543 0.05372 Eigenvalues --- 0.06091 0.06615 0.10494 0.14227 0.15447 Eigenvalues --- 0.16049 0.16192 0.17169 0.20264 0.20991 Eigenvalues --- 0.24163 0.25516 0.27003 0.29857 0.31251 Eigenvalues --- 0.34188 0.34936 0.35543 0.38938 0.47447 Eigenvalues --- 0.48113 0.49677 0.54860 0.57845 0.63870 Eigenvalues --- 0.76442 0.88652 0.93444 1.013301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.268 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.89565 0.33978 0.05123 -0.60788 0.41141 DIIS coeff's: -0.09019 Cosine: 0.808 > 0.500 Length: 1.007 GDIIS step was calculated using 6 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.02031050 RMS(Int)= 0.00020767 Iteration 2 RMS(Cart)= 0.00027232 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82337 0.00097 -0.00134 0.00355 0.00221 2.82559 R2 2.86492 -0.00033 0.00065 -0.00267 -0.00203 2.86290 R3 2.53023 -0.00013 0.00027 -0.00031 -0.00004 2.53019 R4 2.29356 -0.00034 0.00011 -0.00052 -0.00040 2.29315 R5 2.57508 -0.00065 0.00111 -0.00096 0.00014 2.57522 R6 2.86316 0.00039 -0.00022 0.00056 0.00034 2.86349 R7 2.28936 -0.00007 -0.00005 -0.00040 -0.00045 2.28892 R8 2.56376 -0.00011 -0.00022 0.00075 0.00053 2.56429 R9 2.07837 0.00001 -0.00048 -0.00060 -0.00108 2.07729 R10 2.06870 0.00030 0.00039 0.00119 0.00158 2.07029 R11 2.04448 -0.00016 -0.00008 -0.00034 -0.00042 2.04406 R12 2.05092 -0.00004 0.00001 -0.00053 -0.00051 2.05040 R13 1.84386 -0.00037 0.00021 -0.00076 -0.00056 1.84330 R14 1.84535 -0.00045 0.00012 -0.00109 -0.00097 1.84438 A1 2.03245 -0.00049 0.00094 -0.00165 -0.00070 2.03174 A2 2.03677 -0.00048 -0.00015 -0.00099 -0.00114 2.03564 A3 2.21396 0.00097 -0.00081 0.00264 0.00184 2.21580 A4 2.19846 0.00004 0.00006 -0.00002 0.00003 2.19849 A5 1.96185 -0.00046 0.00102 -0.00183 -0.00081 1.96104 A6 2.12287 0.00042 -0.00106 0.00185 0.00078 2.12365 A7 2.23649 0.00083 0.00256 0.00180 0.00433 2.24082 A8 1.91716 -0.00036 -0.00213 -0.00127 -0.00342 1.91373 A9 2.12906 -0.00047 -0.00031 -0.00038 -0.00072 2.12834 A10 2.05653 0.00140 0.00163 0.00226 0.00391 2.06044 A11 1.91251 -0.00031 0.00116 0.00037 0.00154 1.91404 A12 1.92343 -0.00037 -0.00061 -0.00077 -0.00139 1.92204 A13 1.85712 -0.00043 0.00008 0.00094 0.00109 1.85820 A14 1.88211 -0.00053 -0.00191 -0.00190 -0.00376 1.87835 A15 1.81613 0.00008 -0.00083 -0.00129 -0.00208 1.81404 A16 2.12551 0.00020 -0.00075 0.00104 0.00029 2.12580 A17 2.07662 -0.00006 -0.00019 0.00013 -0.00006 2.07656 A18 2.08102 -0.00014 0.00095 -0.00115 -0.00020 2.08082 A19 1.84202 0.00003 -0.00085 0.00155 0.00071 1.84273 A20 1.85113 -0.00015 0.00042 -0.00069 -0.00027 1.85086 D1 -3.08298 -0.00023 -0.00715 -0.00834 -0.01547 -3.09845 D2 0.06027 -0.00012 -0.00945 -0.00642 -0.01585 0.04442 D3 0.06047 -0.00019 -0.00683 -0.00705 -0.01389 0.04658 D4 -3.07946 -0.00008 -0.00913 -0.00512 -0.01427 -3.09373 D5 3.07811 0.00001 -0.00867 0.02654 0.01787 3.09598 D6 -1.07954 0.00022 -0.00620 0.02981 0.02359 -1.05595 D7 0.90886 -0.00006 -0.00688 0.02804 0.02118 0.93004 D8 -0.06556 -0.00003 -0.00900 0.02509 0.01610 -0.04946 D9 2.05998 0.00017 -0.00653 0.02836 0.02181 2.08179 D10 -2.23481 -0.00011 -0.00721 0.02659 0.01940 -2.21540 D11 3.12347 0.00000 0.00366 0.00034 0.00399 3.12746 D12 -0.00892 -0.00008 0.00291 -0.00283 0.00007 -0.00885 D13 -0.01604 0.00005 0.00397 0.00179 0.00576 -0.01027 D14 3.13475 -0.00003 0.00322 -0.00138 0.00185 3.13660 D15 3.13849 -0.00003 0.00138 0.00010 0.00148 3.13997 D16 -0.00152 0.00007 -0.00082 0.00193 0.00112 -0.00040 D17 0.34947 0.00009 -0.01612 -0.02892 -0.04506 0.30441 D18 -1.80420 -0.00013 -0.01895 -0.03177 -0.05078 -1.85498 D19 2.53916 0.00021 -0.01737 -0.02990 -0.04725 2.49191 D20 -2.82522 -0.00005 -0.01420 -0.02352 -0.03770 -2.86292 D21 1.30429 -0.00027 -0.01702 -0.02638 -0.04342 1.26087 D22 -0.63553 0.00007 -0.01544 -0.02450 -0.03989 -0.67543 D23 -3.09522 0.00005 -0.00309 -0.01032 -0.01336 -3.10858 D24 0.01568 -0.00005 -0.00112 -0.00527 -0.00644 0.00924 Item Value Threshold Converged? Maximum Force 0.001401 0.002500 YES RMS Force 0.000375 0.001667 YES Maximum Displacement 0.059191 0.010000 NO RMS Displacement 0.020348 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495235 0.000000 3 C 2.598193 3.940474 0.000000 4 C 1.514979 2.558522 1.515295 0.000000 5 O 2.416493 1.213484 4.999285 3.711210 0.000000 6 C 1.338918 2.413160 3.044933 2.554772 2.816744 7 O 3.024454 4.503550 1.211243 2.458213 5.398740 8 O 2.375525 1.362750 4.204954 2.689867 2.250864 9 O 3.729654 4.889083 1.356964 2.349528 6.030668 10 H 2.150453 2.828826 2.109221 1.099253 3.998085 11 H 2.153485 2.782578 2.121665 1.095548 3.943759 12 H 2.118733 3.426512 2.744117 2.834735 3.898337 13 H 2.092279 2.564317 4.128612 3.516749 2.460755 14 H 3.194568 1.876866 5.177169 3.662686 2.263886 15 H 4.449564 5.719203 1.877796 3.186788 6.820666 6 7 8 9 10 6 C 0.000000 7 O 2.931179 0.000000 8 O 3.586970 5.046405 0.000000 9 O 4.351322 2.246719 4.834684 0.000000 10 H 3.245763 3.037346 2.623516 2.671252 0.000000 11 H 3.286136 3.213373 2.566774 2.438341 1.728787 12 H 1.081671 2.229861 4.488274 4.070474 3.571763 13 H 1.085027 3.967668 3.903673 5.425678 4.126350 14 H 4.279693 5.992673 0.975433 5.793812 3.554163 15 H 4.857600 2.269421 5.766179 0.976005 3.514943 11 12 13 14 15 11 H 0.000000 12 H 3.643336 0.000000 13 H 4.153969 1.869020 0.000000 14 H 3.487237 5.259132 4.392586 0.000000 15 H 3.371458 4.373138 5.937611 6.732599 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576023 0.419682 -0.006115 2 6 0 -1.960711 -0.144526 -0.012214 3 6 0 1.978463 -0.053364 0.031735 4 6 0 0.558631 -0.580155 0.083580 5 8 0 -2.988763 0.491067 -0.120269 6 6 0 -0.470703 1.752608 -0.076247 7 8 0 2.367520 1.079429 0.212075 8 8 0 -1.968553 -1.500608 0.122199 9 8 0 2.834399 -1.073509 -0.229091 10 1 0 0.473091 -1.154026 1.017236 11 1 0 0.456886 -1.337218 -0.701741 12 1 0 0.489830 2.249858 -0.064794 13 1 0 -1.375003 2.348659 -0.141429 14 1 0 -2.908765 -1.759932 0.107291 15 1 0 3.729202 -0.683847 -0.220301 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5726602 0.9098654 0.7332095 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.6886763726 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040909446 A.U. after 12 cycles Convg = 0.4503D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000716048 RMS 0.000207053 Step number 33 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 1.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00149 0.00873 0.01840 0.02876 Eigenvalues --- 0.03189 0.03492 0.03943 0.04531 0.05986 Eigenvalues --- 0.06094 0.06715 0.10524 0.14304 0.15305 Eigenvalues --- 0.16042 0.16055 0.17168 0.20135 0.21942 Eigenvalues --- 0.24143 0.25156 0.26889 0.28427 0.31640 Eigenvalues --- 0.34255 0.34366 0.35989 0.38142 0.46094 Eigenvalues --- 0.47966 0.49674 0.54758 0.58341 0.62620 Eigenvalues --- 0.76474 0.89003 0.93431 1.011941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.351 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.64563 -0.65220 0.40808 -0.29286 -0.30415 DIIS coeff's: 0.53343 -0.37307 -0.00122 0.05420 0.14218 DIIS coeff's: -0.24727 0.08726 Cosine: 0.885 > 0.500 Length: 2.707 GDIIS step was calculated using 12 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.06686570 RMS(Int)= 0.00276014 Iteration 2 RMS(Cart)= 0.00346809 RMS(Int)= 0.00002970 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00002920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002920 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82559 0.00050 0.00086 0.00118 0.00204 2.82762 R2 2.86290 -0.00017 -0.00212 -0.00110 -0.00322 2.85968 R3 2.53019 -0.00014 0.00047 -0.00039 0.00009 2.53028 R4 2.29315 -0.00018 -0.00014 -0.00019 -0.00033 2.29282 R5 2.57522 -0.00072 0.00062 -0.00095 -0.00034 2.57489 R6 2.86349 0.00026 0.00050 0.00015 0.00065 2.86414 R7 2.28892 0.00012 -0.00019 0.00014 -0.00005 2.28886 R8 2.56429 -0.00000 0.00047 -0.00007 0.00040 2.56469 R9 2.07729 0.00021 -0.00023 0.00023 -0.00000 2.07729 R10 2.07029 0.00002 0.00157 0.00034 0.00191 2.07220 R11 2.04406 0.00004 -0.00096 0.00054 -0.00041 2.04365 R12 2.05040 0.00015 -0.00038 0.00055 0.00017 2.05057 R13 1.84330 -0.00010 -0.00049 0.00020 -0.00028 1.84302 R14 1.84438 -0.00002 -0.00081 0.00027 -0.00055 1.84384 A1 2.03174 -0.00021 -0.00167 -0.00016 -0.00183 2.02991 A2 2.03564 -0.00024 -0.00161 -0.00006 -0.00167 2.03396 A3 2.21580 0.00044 0.00328 0.00023 0.00351 2.21931 A4 2.19849 0.00003 0.00033 -0.00003 0.00036 2.19885 A5 1.96104 -0.00025 0.00006 -0.00080 -0.00068 1.96037 A6 2.12365 0.00022 -0.00057 0.00083 0.00032 2.12397 A7 2.24082 0.00012 0.00705 -0.00030 0.00678 2.24761 A8 1.91373 0.00015 -0.00488 0.00007 -0.00478 1.90896 A9 2.12834 -0.00027 -0.00225 0.00021 -0.00200 2.12634 A10 2.06044 0.00062 0.01126 -0.00038 0.01082 2.07126 A11 1.91404 -0.00020 0.00096 0.00119 0.00210 1.91614 A12 1.92204 -0.00003 0.00053 0.00011 0.00064 1.92268 A13 1.85820 -0.00016 -0.00162 0.00072 -0.00099 1.85721 A14 1.87835 -0.00030 -0.00574 -0.00149 -0.00730 1.87105 A15 1.81404 0.00000 -0.00768 -0.00014 -0.00785 1.80619 A16 2.12580 0.00012 -0.00077 0.00079 0.00003 2.12583 A17 2.07656 -0.00003 -0.00138 0.00016 -0.00121 2.07535 A18 2.08082 -0.00010 0.00212 -0.00095 0.00118 2.08200 A19 1.84273 -0.00004 -0.00002 -0.00023 -0.00024 1.84249 A20 1.85086 -0.00008 0.00029 -0.00116 -0.00087 1.84999 D1 -3.09845 -0.00013 -0.00698 -0.00836 -0.01536 -3.11381 D2 0.04442 -0.00006 -0.00636 -0.00875 -0.01513 0.02930 D3 0.04658 -0.00015 -0.00823 -0.00903 -0.01725 0.02933 D4 -3.09373 -0.00007 -0.00762 -0.00943 -0.01702 -3.11075 D5 3.09598 -0.00000 0.02803 -0.00308 0.02495 3.12094 D6 -1.05595 0.00007 0.03507 -0.00138 0.03371 -1.02224 D7 0.93004 -0.00006 0.02667 -0.00081 0.02581 0.95585 D8 -0.04946 0.00001 0.02938 -0.00233 0.02707 -0.02239 D9 2.08179 0.00008 0.03641 -0.00062 0.03583 2.11762 D10 -2.21540 -0.00005 0.02801 -0.00006 0.02793 -2.18747 D11 3.12746 -0.00010 0.00234 0.00112 0.00346 3.13092 D12 -0.00885 -0.00003 0.00203 -0.00038 0.00166 -0.00719 D13 -0.01027 -0.00011 0.00098 0.00036 0.00133 -0.00894 D14 3.13660 -0.00005 0.00068 -0.00114 -0.00046 3.13614 D15 3.13997 -0.00004 0.00086 0.00001 0.00088 3.14085 D16 -0.00040 0.00003 0.00147 -0.00036 0.00110 0.00070 D17 0.30441 0.00007 -0.14627 -0.00559 -0.15183 0.15258 D18 -1.85498 0.00004 -0.15411 -0.00751 -0.16161 -2.01659 D19 2.49191 0.00023 -0.14202 -0.00703 -0.14910 2.34281 D20 -2.86292 -0.00025 -0.14534 -0.00642 -0.15173 -3.01466 D21 1.26087 -0.00028 -0.15318 -0.00835 -0.16151 1.09936 D22 -0.67543 -0.00008 -0.14109 -0.00787 -0.14900 -0.82442 D23 -3.10858 0.00032 -0.00474 0.00298 -0.00175 -3.11033 D24 0.00924 0.00003 -0.00370 0.00220 -0.00150 0.00773 Item Value Threshold Converged? Maximum Force 0.000716 0.002500 YES RMS Force 0.000207 0.001667 YES Maximum Displacement 0.233544 0.010000 NO RMS Displacement 0.066805 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496314 0.000000 3 C 2.605424 3.945275 0.000000 4 C 1.513276 2.556532 1.515639 0.000000 5 O 2.417546 1.213309 5.007008 3.709484 0.000000 6 C 1.338964 2.412894 3.060672 2.555488 2.815931 7 O 3.029568 4.510683 1.211215 2.462461 5.406097 8 O 2.375756 1.362571 4.202028 2.686412 2.250754 9 O 3.744489 4.896780 1.357175 2.346040 6.047080 10 H 2.150487 2.813713 2.108768 1.099253 3.982358 11 H 2.153214 2.791105 2.117244 1.096559 3.953498 12 H 2.118609 3.426417 2.764130 2.837445 3.897296 13 H 2.091659 2.561739 4.144349 3.516089 2.457233 14 H 3.194846 1.876438 5.174657 3.659202 2.263663 15 H 4.463964 5.727426 1.877180 3.183865 6.837994 6 7 8 9 10 6 C 0.000000 7 O 2.939325 0.000000 8 O 3.586763 5.052707 0.000000 9 O 4.383783 2.245638 4.820997 0.000000 10 H 3.258049 3.089213 2.600022 2.589789 0.000000 11 H 3.280049 3.181395 2.576578 2.481998 1.724256 12 H 1.081453 2.238335 4.488535 4.110932 3.594116 13 H 1.085115 3.977374 3.901379 5.460142 4.133784 14 H 4.279224 5.999268 0.975284 5.781072 3.528731 15 H 4.891288 2.266709 5.753982 0.975716 3.456104 11 12 13 14 15 11 H 0.000000 12 H 3.633363 0.000000 13 H 4.148348 1.869555 0.000000 14 H 3.498359 5.258994 4.389822 0.000000 15 H 3.398764 4.416232 5.974754 6.721136 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580706 0.424819 -0.004481 2 6 0 -1.962044 -0.150384 -0.005958 3 6 0 1.981813 -0.045840 0.010082 4 6 0 0.559621 -0.569241 0.034279 5 8 0 -2.996938 0.480513 -0.061486 6 6 0 -0.488740 1.760257 -0.035683 7 8 0 2.371278 1.097035 0.105966 8 8 0 -1.956092 -1.511050 0.065822 9 8 0 2.843034 -1.087756 -0.110884 10 1 0 0.475180 -1.197575 0.932290 11 1 0 0.463934 -1.286494 -0.789635 12 1 0 0.467121 2.266024 -0.027445 13 1 0 -1.400209 2.348244 -0.066836 14 1 0 -2.894217 -1.777607 0.058981 15 1 0 3.738280 -0.700193 -0.092135 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5715261 0.9100955 0.7295892 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5071124868 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040937216 A.U. after 13 cycles Convg = 0.5520D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001221776 RMS 0.000294803 Step number 34 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00151 0.00862 0.01843 0.02868 Eigenvalues --- 0.03158 0.03450 0.03947 0.04473 0.05725 Eigenvalues --- 0.06077 0.06712 0.10648 0.14361 0.15193 Eigenvalues --- 0.15935 0.16054 0.17169 0.20002 0.21482 Eigenvalues --- 0.24204 0.25280 0.26601 0.28675 0.32906 Eigenvalues --- 0.34187 0.34369 0.35765 0.38168 0.45620 Eigenvalues --- 0.47940 0.49678 0.55103 0.61978 0.67350 Eigenvalues --- 0.76499 0.89611 0.93394 1.016191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.463 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07702 -0.06905 0.37930 -0.44101 -0.01176 DIIS coeff's: 0.06550 Cosine: 0.820 > 0.500 Length: 1.379 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01253562 RMS(Int)= 0.00007715 Iteration 2 RMS(Cart)= 0.00013002 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82762 0.00019 0.00000 0.00069 0.00069 2.82831 R2 2.85968 -0.00021 0.00117 -0.00069 0.00049 2.86016 R3 2.53028 -0.00013 0.00007 -0.00033 -0.00026 2.53002 R4 2.29282 0.00000 -0.00003 -0.00003 -0.00006 2.29276 R5 2.57489 -0.00051 0.00019 -0.00108 -0.00089 2.57399 R6 2.86414 -0.00027 0.00002 -0.00005 -0.00002 2.86412 R7 2.28886 0.00003 0.00004 -0.00003 0.00001 2.28887 R8 2.56469 0.00027 -0.00080 0.00051 -0.00030 2.56439 R9 2.07729 -0.00021 -0.00082 -0.00001 -0.00084 2.07645 R10 2.07220 0.00015 -0.00011 0.00042 0.00031 2.07251 R11 2.04365 0.00026 0.00011 0.00022 0.00033 2.04398 R12 2.05057 0.00008 -0.00019 0.00022 0.00003 2.05060 R13 1.84302 0.00006 -0.00002 -0.00005 -0.00007 1.84295 R14 1.84384 0.00012 -0.00008 0.00005 -0.00004 1.84380 A1 2.02991 0.00045 0.00088 -0.00003 0.00085 2.03076 A2 2.03396 0.00024 0.00032 -0.00017 0.00015 2.03412 A3 2.21931 -0.00069 -0.00121 0.00020 -0.00101 2.21830 A4 2.19885 -0.00012 -0.00023 -0.00010 -0.00034 2.19851 A5 1.96037 0.00005 0.00031 -0.00049 -0.00018 1.96018 A6 2.12397 0.00007 -0.00007 0.00060 0.00052 2.12449 A7 2.24761 -0.00080 -0.00227 -0.00074 -0.00306 2.24454 A8 1.90896 0.00049 0.00188 0.00072 0.00255 1.91151 A9 2.12634 0.00031 0.00067 0.00004 0.00066 2.12700 A10 2.07126 -0.00122 -0.00460 -0.00033 -0.00492 2.06634 A11 1.91614 0.00037 -0.00011 0.00087 0.00079 1.91692 A12 1.92268 0.00023 -0.00075 -0.00037 -0.00115 1.92153 A13 1.85721 0.00039 0.00274 0.00031 0.00311 1.86032 A14 1.87105 0.00042 0.00070 -0.00034 0.00034 1.87140 A15 1.80619 -0.00004 0.00308 -0.00011 0.00299 1.80918 A16 2.12583 -0.00002 -0.00003 0.00061 0.00058 2.12641 A17 2.07535 0.00014 0.00027 0.00044 0.00071 2.07605 A18 2.08200 -0.00012 -0.00024 -0.00104 -0.00129 2.08072 A19 1.84249 0.00005 -0.00003 0.00059 0.00055 1.84304 A20 1.84999 -0.00001 0.00039 -0.00024 0.00015 1.85014 D1 -3.11381 -0.00008 -0.01106 -0.00053 -0.01159 -3.12540 D2 0.02930 -0.00007 -0.01155 -0.00035 -0.01190 0.01740 D3 0.02933 -0.00008 -0.01023 -0.00139 -0.01162 0.01771 D4 -3.11075 -0.00007 -0.01072 -0.00121 -0.01193 -3.12268 D5 3.12094 -0.00003 -0.00857 0.00928 0.00073 3.12166 D6 -1.02224 -0.00012 -0.00832 0.01021 0.00188 -1.02037 D7 0.95585 0.00017 -0.00511 0.01037 0.00526 0.96111 D8 -0.02239 -0.00003 -0.00950 0.01025 0.00077 -0.02162 D9 2.11762 -0.00011 -0.00925 0.01118 0.00192 2.11953 D10 -2.18747 0.00017 -0.00603 0.01133 0.00530 -2.18217 D11 3.13092 0.00007 0.00166 0.00031 0.00197 3.13288 D12 -0.00719 0.00008 0.00125 0.00079 0.00203 -0.00515 D13 -0.00894 0.00007 0.00259 -0.00066 0.00193 -0.00701 D14 3.13614 0.00007 0.00217 -0.00018 0.00200 3.13814 D15 3.14085 -0.00002 0.00052 -0.00058 -0.00006 3.14079 D16 0.00070 -0.00001 0.00005 -0.00041 -0.00036 0.00034 D17 0.15258 -0.00015 0.02174 -0.00399 0.01774 0.17031 D18 -2.01659 -0.00010 0.02279 -0.00519 0.01759 -1.99899 D19 2.34281 -0.00040 0.01772 -0.00506 0.01269 2.35550 D20 -3.01466 0.00028 0.02920 -0.00331 0.02587 -2.98879 D21 1.09936 0.00033 0.03024 -0.00451 0.02572 1.12509 D22 -0.82442 0.00002 0.02518 -0.00437 0.02082 -0.80360 D23 -3.11033 -0.00027 -0.01275 0.00201 -0.01074 -3.12107 D24 0.00773 0.00009 -0.00596 0.00263 -0.00333 0.00441 Item Value Threshold Converged? Maximum Force 0.001222 0.002500 YES RMS Force 0.000295 0.001667 YES Maximum Displacement 0.041631 0.010000 NO RMS Displacement 0.012563 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496679 0.000000 3 C 2.601823 3.943851 0.000000 4 C 1.513533 2.557739 1.515626 0.000000 5 O 2.417647 1.213278 5.004315 3.710495 0.000000 6 C 1.338828 2.413210 3.053475 2.554963 2.815921 7 O 3.021729 4.503695 1.211218 2.460669 5.396636 8 O 2.375534 1.362098 4.203044 2.687460 2.250633 9 O 3.742256 4.899039 1.357018 2.348012 6.047842 10 H 2.150952 2.814788 2.110790 1.098811 3.981142 11 H 2.152729 2.793623 2.117610 1.096724 3.957988 12 H 2.118969 3.427093 2.755648 2.837001 3.897450 13 H 2.091980 2.562720 4.137321 3.516153 2.457888 14 H 3.194980 1.876378 5.175606 3.660310 2.264214 15 H 4.459825 5.727641 1.877132 3.185394 6.835900 6 7 8 9 10 6 C 0.000000 7 O 2.926773 0.000000 8 O 3.586562 5.048933 0.000000 9 O 4.375363 2.245915 4.828128 0.000000 10 H 3.258407 3.084662 2.605462 2.606662 0.000000 11 H 3.277577 3.183418 2.576367 2.476856 1.726067 12 H 1.081625 2.224615 4.488812 4.098824 3.595149 13 H 1.085132 3.963783 3.901951 5.452071 4.134425 14 H 4.279512 5.994922 0.975246 5.788593 3.532561 15 H 4.879569 2.267349 5.760115 0.975697 3.472299 11 12 13 14 15 11 H 0.000000 12 H 3.629673 0.000000 13 H 4.147302 1.869014 0.000000 14 H 3.499716 5.259639 4.391065 0.000000 15 H 3.393627 4.400144 5.962545 6.727591 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578578 0.421823 -0.006615 2 6 0 -1.962136 -0.148976 -0.005456 3 6 0 1.980353 -0.048022 0.017930 4 6 0 0.559436 -0.574762 0.043631 5 8 0 -2.994843 0.485726 -0.057549 6 6 0 -0.481954 1.756451 -0.050101 7 8 0 2.364173 1.096086 0.121596 8 8 0 -1.960220 -1.509300 0.064014 9 8 0 2.845407 -1.083772 -0.124905 10 1 0 0.471411 -1.195945 0.945722 11 1 0 0.465476 -1.295737 -0.777447 12 1 0 0.475531 2.259564 -0.046517 13 1 0 -1.390960 2.347962 -0.086638 14 1 0 -2.899003 -1.773441 0.059271 15 1 0 3.738690 -0.691407 -0.115969 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5763425 0.9105711 0.7303912 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.6249695705 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040946520 A.U. after 11 cycles Convg = 0.7317D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000373897 RMS 0.000098037 Step number 35 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.06D-01 RLast= 5.81D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00153 0.00922 0.01858 0.02865 Eigenvalues --- 0.03229 0.03532 0.03949 0.04587 0.05620 Eigenvalues --- 0.06077 0.06618 0.10592 0.14324 0.15216 Eigenvalues --- 0.15909 0.16055 0.17169 0.20135 0.20928 Eigenvalues --- 0.24197 0.25337 0.26830 0.29094 0.32315 Eigenvalues --- 0.34205 0.34609 0.35587 0.38232 0.46034 Eigenvalues --- 0.47898 0.49719 0.55073 0.61756 0.64076 Eigenvalues --- 0.76472 0.87582 0.93419 1.016321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.95349 0.43203 -0.38951 0.22794 -0.14843 DIIS coeff's: -0.03363 0.00271 0.14233 -0.35698 0.10835 DIIS coeff's: 0.23685 -0.13779 -0.07659 0.03925 Cosine: 0.783 > 0.500 Length: 4.582 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04118037 RMS(Int)= 0.00101558 Iteration 2 RMS(Cart)= 0.00128198 RMS(Int)= 0.00003014 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00003013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82831 -0.00003 -0.00016 0.00029 0.00013 2.82845 R2 2.86016 0.00015 -0.00166 0.00045 -0.00121 2.85895 R3 2.53002 0.00003 0.00033 -0.00014 0.00020 2.53021 R4 2.29276 0.00007 0.00003 0.00006 0.00009 2.29285 R5 2.57399 -0.00021 0.00019 -0.00020 -0.00001 2.57398 R6 2.86412 0.00003 0.00035 -0.00026 0.00009 2.86421 R7 2.28887 0.00008 -0.00010 0.00004 -0.00007 2.28880 R8 2.56439 0.00017 0.00047 0.00024 0.00071 2.56510 R9 2.07645 0.00006 -0.00005 -0.00014 -0.00019 2.07626 R10 2.07251 -0.00004 0.00107 0.00002 0.00109 2.07360 R11 2.04398 0.00000 -0.00016 -0.00002 -0.00019 2.04379 R12 2.05060 0.00010 0.00021 0.00007 0.00028 2.05088 R13 1.84295 0.00010 0.00016 0.00002 0.00018 1.84313 R14 1.84380 0.00016 -0.00003 0.00013 0.00010 1.84390 A1 2.03076 -0.00012 -0.00120 0.00002 -0.00119 2.02957 A2 2.03412 -0.00011 -0.00038 -0.00037 -0.00076 2.03336 A3 2.21830 0.00023 0.00159 0.00036 0.00195 2.22025 A4 2.19851 -0.00003 0.00032 -0.00025 0.00010 2.19861 A5 1.96018 0.00004 -0.00013 0.00032 0.00022 1.96040 A6 2.12449 -0.00001 -0.00028 -0.00007 -0.00032 2.12418 A7 2.24454 0.00019 0.00452 0.00003 0.00454 2.24908 A8 1.91151 -0.00011 -0.00361 0.00003 -0.00360 1.90791 A9 2.12700 -0.00008 -0.00083 -0.00005 -0.00090 2.12610 A10 2.06634 0.00037 0.00654 0.00006 0.00654 2.07288 A11 1.91692 -0.00011 0.00175 -0.00012 0.00156 1.91849 A12 1.92153 -0.00006 0.00032 -0.00040 -0.00004 1.92149 A13 1.86032 -0.00014 -0.00057 -0.00008 -0.00079 1.85954 A14 1.87140 -0.00012 -0.00441 0.00033 -0.00411 1.86729 A15 1.80918 0.00001 -0.00501 0.00026 -0.00479 1.80438 A16 2.12641 0.00005 -0.00016 0.00012 -0.00004 2.12637 A17 2.07605 -0.00004 -0.00086 0.00003 -0.00083 2.07523 A18 2.08072 -0.00001 0.00102 -0.00015 0.00087 2.08159 A19 1.84304 0.00001 -0.00019 0.00015 -0.00004 1.84300 A20 1.85014 -0.00002 -0.00026 -0.00011 -0.00037 1.84977 D1 -3.12540 -0.00001 -0.00672 -0.00033 -0.00706 -3.13246 D2 0.01740 -0.00001 -0.00717 -0.00035 -0.00753 0.00987 D3 0.01771 -0.00003 -0.00862 -0.00076 -0.00937 0.00833 D4 -3.12268 -0.00003 -0.00907 -0.00078 -0.00984 -3.13252 D5 3.12166 0.00001 0.01799 -0.00030 0.01765 3.13932 D6 -1.02037 0.00002 0.02348 -0.00047 0.02306 -0.99731 D7 0.96111 -0.00006 0.01863 -0.00045 0.01815 0.97927 D8 -0.02162 0.00003 0.02009 0.00018 0.02025 -0.00138 D9 2.11953 0.00004 0.02559 0.00002 0.02565 2.14518 D10 -2.18217 -0.00004 0.02073 0.00003 0.02075 -2.16143 D11 3.13288 -0.00004 0.00290 0.00015 0.00306 3.13594 D12 -0.00515 0.00000 0.00232 -0.00004 0.00228 -0.00287 D13 -0.00701 -0.00006 0.00080 -0.00034 0.00046 -0.00655 D14 3.13814 -0.00002 0.00022 -0.00053 -0.00031 3.13782 D15 3.14079 -0.00001 0.00082 -0.00049 0.00033 3.14112 D16 0.00034 -0.00001 0.00040 -0.00051 -0.00011 0.00023 D17 0.17031 -0.00001 -0.09423 -0.00152 -0.09573 0.07458 D18 -1.99899 -0.00002 -0.10066 -0.00133 -0.10198 -2.10097 D19 2.35550 0.00008 -0.09265 -0.00173 -0.09444 2.26107 D20 -2.98879 -0.00009 -0.09217 -0.00068 -0.09282 -3.08160 D21 1.12509 -0.00010 -0.09860 -0.00050 -0.09906 1.02603 D22 -0.80360 -0.00000 -0.09059 -0.00090 -0.09152 -0.89512 D23 -3.12107 0.00015 -0.00191 0.00051 -0.00137 -3.12244 D24 0.00441 0.00008 0.00013 0.00128 0.00137 0.00578 Item Value Threshold Converged? Maximum Force 0.000374 0.002500 YES RMS Force 0.000098 0.001667 YES Maximum Displacement 0.146086 0.010000 NO RMS Displacement 0.041192 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496750 0.000000 3 C 2.606368 3.946129 0.000000 4 C 1.512892 2.556309 1.515672 0.000000 5 O 2.417813 1.213325 5.008338 3.709326 0.000000 6 C 1.338931 2.412797 3.063275 2.555702 2.815253 7 O 3.029193 4.511086 1.211183 2.463319 5.405768 8 O 2.375763 1.362093 4.201497 2.685854 2.250471 9 O 3.747264 4.898710 1.357394 2.345376 6.051021 10 H 2.151452 2.804758 2.110164 1.098712 3.971557 11 H 2.152570 2.799440 2.114987 1.097300 3.963966 12 H 2.118954 3.426708 2.768119 2.838737 3.896676 13 H 2.091692 2.561143 4.147140 3.516161 2.455749 14 H 3.195228 1.876417 5.174374 3.658813 2.263903 15 H 4.466201 5.729083 1.877243 3.183497 6.841385 6 7 8 9 10 6 C 0.000000 7 O 2.938966 0.000000 8 O 3.586537 5.053877 0.000000 9 O 4.389857 2.245660 4.818534 0.000000 10 H 3.267217 3.115055 2.589313 2.557128 0.000000 11 H 3.272724 3.160935 2.585321 2.506604 1.723184 12 H 1.081525 2.238374 4.489010 4.118803 3.610418 13 H 1.085281 3.977309 3.900623 5.466924 4.140132 14 H 4.279276 6.000514 0.975343 5.779059 3.515669 15 H 4.896771 2.266468 5.752007 0.975750 3.436807 11 12 13 14 15 11 H 0.000000 12 H 3.621519 0.000000 13 H 4.143189 1.869533 0.000000 14 H 3.509486 5.259594 4.389301 0.000000 15 H 3.412504 4.423613 5.981083 6.719492 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581247 0.425398 -0.005461 2 6 0 -1.962276 -0.151665 -0.001326 3 6 0 1.982391 -0.044492 0.005508 4 6 0 0.559913 -0.567728 0.011788 5 8 0 -2.998400 0.479342 -0.022149 6 6 0 -0.491914 1.761204 -0.024939 7 8 0 2.370844 1.101496 0.058251 8 8 0 -1.953897 -1.513366 0.030278 9 8 0 2.845323 -1.090615 -0.053601 10 1 0 0.471833 -1.223997 0.888555 11 1 0 0.469452 -1.260639 -0.834238 12 1 0 0.462923 2.269123 -0.024214 13 1 0 -1.404893 2.347802 -0.039258 14 1 0 -2.891680 -1.781427 0.030664 15 1 0 3.740200 -0.702012 -0.037162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5720129 0.9103373 0.7288724 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.4870086342 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040945935 A.U. after 12 cycles Convg = 0.9669D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001362259 RMS 0.000311038 Step number 36 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.47D-01 RLast= 2.42D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00025 0.00153 0.00960 0.01858 0.02868 Eigenvalues --- 0.03214 0.03508 0.03947 0.04572 0.05590 Eigenvalues --- 0.06098 0.06639 0.10692 0.14366 0.15218 Eigenvalues --- 0.15899 0.16056 0.17177 0.20152 0.20849 Eigenvalues --- 0.24182 0.25406 0.26836 0.29166 0.32501 Eigenvalues --- 0.34200 0.34749 0.35589 0.38439 0.46123 Eigenvalues --- 0.47729 0.49724 0.55126 0.62447 0.65897 Eigenvalues --- 0.76465 0.86661 0.93422 1.015761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.85414 0.65063 -0.49523 -0.25943 0.30131 DIIS coeff's: -0.05330 0.02483 0.02782 -0.13009 0.19827 DIIS coeff's: -0.08164 -0.11621 0.06865 0.02735 -0.01709 Cosine: 0.759 > 0.500 Length: 1.093 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00948585 RMS(Int)= 0.00004763 Iteration 2 RMS(Cart)= 0.00006208 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82845 0.00005 -0.00007 -0.00001 -0.00007 2.82837 R2 2.85895 -0.00017 0.00074 0.00010 0.00084 2.85979 R3 2.53021 -0.00010 -0.00017 0.00006 -0.00011 2.53010 R4 2.29285 0.00001 0.00006 -0.00001 0.00005 2.29290 R5 2.57398 -0.00021 -0.00047 0.00002 -0.00044 2.57354 R6 2.86421 -0.00029 -0.00013 -0.00006 -0.00019 2.86401 R7 2.28880 -0.00001 0.00008 0.00001 0.00009 2.28889 R8 2.56510 0.00021 -0.00033 0.00018 -0.00015 2.56496 R9 2.07626 -0.00020 -0.00014 -0.00011 -0.00025 2.07601 R10 2.07360 0.00008 -0.00027 0.00007 -0.00019 2.07340 R11 2.04379 0.00020 0.00018 -0.00002 0.00016 2.04395 R12 2.05088 -0.00003 0.00005 -0.00005 -0.00000 2.05088 R13 1.84313 0.00000 0.00002 -0.00002 0.00000 1.84313 R14 1.84390 0.00006 0.00013 0.00001 0.00014 1.84404 A1 2.02957 0.00051 0.00062 0.00002 0.00064 2.03021 A2 2.03336 0.00034 0.00029 0.00005 0.00034 2.03370 A3 2.22025 -0.00085 -0.00091 -0.00007 -0.00098 2.21927 A4 2.19861 -0.00010 -0.00016 -0.00008 -0.00026 2.19835 A5 1.96040 0.00007 0.00014 -0.00004 0.00009 1.96049 A6 2.12418 0.00004 0.00006 0.00012 0.00017 2.12435 A7 2.24908 -0.00089 -0.00255 -0.00001 -0.00257 2.24651 A8 1.90791 0.00056 0.00214 0.00002 0.00216 1.91007 A9 2.12610 0.00033 0.00045 -0.00002 0.00043 2.12653 A10 2.07288 -0.00136 -0.00337 0.00012 -0.00328 2.06960 A11 1.91849 0.00032 -0.00009 -0.00033 -0.00042 1.91807 A12 1.92149 0.00028 -0.00020 -0.00020 -0.00041 1.92108 A13 1.85954 0.00049 0.00130 0.00009 0.00137 1.86091 A14 1.86729 0.00046 0.00121 -0.00003 0.00115 1.86844 A15 1.80438 -0.00002 0.00202 0.00042 0.00242 1.80681 A16 2.12637 -0.00009 0.00012 0.00001 0.00013 2.12650 A17 2.07523 0.00015 0.00040 -0.00001 0.00039 2.07561 A18 2.08159 -0.00006 -0.00051 -0.00000 -0.00052 2.08107 A19 1.84300 -0.00001 0.00003 -0.00000 0.00003 1.84303 A20 1.84977 0.00001 0.00020 -0.00013 0.00007 1.84984 D1 -3.13246 -0.00001 -0.00080 -0.00023 -0.00103 -3.13350 D2 0.00987 -0.00002 -0.00078 -0.00045 -0.00123 0.00864 D3 0.00833 -0.00001 -0.00095 -0.00012 -0.00107 0.00726 D4 -3.13252 -0.00002 -0.00093 -0.00034 -0.00126 -3.13379 D5 3.13932 -0.00004 -0.00416 -0.00026 -0.00442 3.13490 D6 -0.99731 -0.00014 -0.00513 -0.00034 -0.00547 -1.00277 D7 0.97927 0.00017 -0.00287 -0.00014 -0.00302 0.97625 D8 -0.00138 -0.00004 -0.00400 -0.00039 -0.00438 -0.00576 D9 2.14518 -0.00015 -0.00497 -0.00047 -0.00543 2.13976 D10 -2.16143 0.00017 -0.00271 -0.00026 -0.00298 -2.16441 D11 3.13594 0.00005 -0.00005 -0.00005 -0.00009 3.13585 D12 -0.00287 0.00004 0.00036 -0.00005 0.00031 -0.00256 D13 -0.00655 0.00005 -0.00021 0.00008 -0.00013 -0.00668 D14 3.13782 0.00004 0.00020 0.00007 0.00027 3.13809 D15 3.14112 -0.00000 -0.00039 0.00012 -0.00027 3.14085 D16 0.00023 -0.00001 -0.00038 -0.00008 -0.00045 -0.00023 D17 0.07458 -0.00011 0.01895 -0.00028 0.01869 0.09327 D18 -2.10097 0.00003 0.02044 0.00001 0.02048 -2.08049 D19 2.26107 -0.00036 0.01714 -0.00049 0.01665 2.27771 D20 -3.08160 0.00019 0.02031 -0.00019 0.02011 -3.06150 D21 1.02603 0.00033 0.02180 0.00010 0.02190 1.04793 D22 -0.89512 -0.00006 0.01849 -0.00040 0.01807 -0.87705 D23 -3.12244 -0.00024 -0.00177 0.00028 -0.00152 -3.12397 D24 0.00578 0.00002 -0.00065 0.00036 -0.00025 0.00553 Item Value Threshold Converged? Maximum Force 0.001362 0.002500 YES RMS Force 0.000311 0.001667 YES Maximum Displacement 0.029509 0.010000 NO RMS Displacement 0.009490 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496711 0.000000 3 C 2.604135 3.945066 0.000000 4 C 1.513337 2.557162 1.515571 0.000000 5 O 2.417643 1.213352 5.006381 3.710051 0.000000 6 C 1.338873 2.412968 3.058396 2.555437 2.815318 7 O 3.023376 4.505689 1.211231 2.461777 5.398720 8 O 2.375608 1.361859 4.202461 2.686898 2.250394 9 O 3.746747 4.900923 1.357316 2.347013 6.052117 10 H 2.151439 2.807640 2.111019 1.098579 3.973775 11 H 2.152585 2.798836 2.115688 1.097197 3.963793 12 H 2.119049 3.426944 2.761956 2.838062 3.896827 13 H 2.091875 2.561872 4.142349 3.516327 2.456409 14 H 3.195094 1.876238 5.175249 3.659862 2.263891 15 H 4.464329 5.729862 1.877280 3.184717 6.840588 6 7 8 9 10 6 C 0.000000 7 O 2.929383 0.000000 8 O 3.586451 5.051048 0.000000 9 O 4.385096 2.245897 4.824453 0.000000 10 H 3.265146 3.109138 2.595235 2.570247 0.000000 11 H 3.273055 3.164615 2.583535 2.502273 1.724648 12 H 1.081611 2.227363 4.488981 4.111116 3.606772 13 H 1.085280 3.967024 3.901086 5.462426 4.139023 14 H 4.279267 5.997225 0.975344 5.785262 3.521375 15 H 4.889746 2.266931 5.757096 0.975825 3.447288 11 12 13 14 15 11 H 0.000000 12 H 3.622138 0.000000 13 H 4.143815 1.869325 0.000000 14 H 3.508003 5.259643 4.389896 0.000000 15 H 3.409908 4.413243 5.973779 6.724849 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580074 0.423354 -0.005210 2 6 0 -1.962267 -0.150819 -0.001971 3 6 0 1.981390 -0.045927 0.008921 4 6 0 0.559944 -0.571592 0.019940 5 8 0 -2.996888 0.482523 -0.027641 6 6 0 -0.487467 1.758772 -0.030998 7 8 0 2.365377 1.101209 0.069871 8 8 0 -1.956901 -1.512172 0.034738 9 8 0 2.847776 -1.087961 -0.067544 10 1 0 0.471322 -1.219509 0.902678 11 1 0 0.468670 -1.270128 -0.821225 12 1 0 0.468599 2.264559 -0.030100 13 1 0 -1.398759 2.347842 -0.050377 14 1 0 -2.895254 -1.778236 0.034305 15 1 0 3.741351 -0.696050 -0.054764 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5754575 0.9106221 0.7293548 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5633444697 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040953999 A.U. after 10 cycles Convg = 0.9817D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000218462 RMS 0.000051904 Step number 37 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.91D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00021 0.00152 0.01002 0.01848 0.02861 Eigenvalues --- 0.03103 0.03423 0.03936 0.04580 0.05561 Eigenvalues --- 0.06091 0.06360 0.10561 0.14398 0.15263 Eigenvalues --- 0.15928 0.16057 0.17163 0.20155 0.21217 Eigenvalues --- 0.24086 0.25315 0.26918 0.28584 0.31488 Eigenvalues --- 0.34215 0.34554 0.35602 0.38370 0.46260 Eigenvalues --- 0.47450 0.49670 0.54818 0.58327 0.62711 Eigenvalues --- 0.76418 0.85068 0.93448 1.009881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.375 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88798 0.18001 0.08237 -0.15394 -0.02525 DIIS coeff's: 0.10709 -0.05853 -0.01566 -0.00406 Cosine: 0.817 > 0.500 Length: 1.041 GDIIS step was calculated using 9 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00282849 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82837 0.00001 -0.00014 0.00015 0.00000 2.82837 R2 2.85979 -0.00002 0.00017 -0.00001 0.00015 2.85995 R3 2.53010 -0.00000 0.00004 -0.00002 0.00001 2.53012 R4 2.29290 0.00001 0.00003 -0.00001 0.00002 2.29292 R5 2.57354 -0.00005 0.00004 -0.00005 -0.00001 2.57353 R6 2.86401 -0.00006 0.00000 -0.00005 -0.00005 2.86397 R7 2.28889 -0.00002 -0.00001 -0.00001 -0.00002 2.28888 R8 2.56496 0.00007 -0.00010 0.00015 0.00006 2.56501 R9 2.07601 -0.00007 -0.00023 -0.00004 -0.00027 2.07575 R10 2.07340 0.00004 0.00011 0.00003 0.00014 2.07355 R11 2.04395 0.00003 0.00003 -0.00001 0.00002 2.04397 R12 2.05088 -0.00001 0.00002 -0.00003 -0.00001 2.05088 R13 1.84313 0.00001 0.00005 -0.00002 0.00003 1.84316 R14 1.84404 0.00000 0.00003 -0.00001 0.00002 1.84406 A1 2.03021 0.00007 0.00011 -0.00007 0.00004 2.03025 A2 2.03370 0.00006 0.00004 -0.00000 0.00004 2.03375 A3 2.21927 -0.00013 -0.00015 0.00007 -0.00008 2.21918 A4 2.19835 -0.00002 -0.00002 -0.00004 -0.00006 2.19829 A5 1.96049 0.00001 0.00014 -0.00010 0.00004 1.96053 A6 2.12435 0.00001 -0.00011 0.00014 0.00002 2.12437 A7 2.24651 -0.00006 -0.00004 0.00009 0.00004 2.24655 A8 1.91007 0.00002 0.00002 -0.00006 -0.00006 1.91001 A9 2.12653 0.00005 0.00009 -0.00003 0.00004 2.12658 A10 2.06960 -0.00022 -0.00046 -0.00003 -0.00050 2.06910 A11 1.91807 0.00006 0.00032 -0.00015 0.00018 1.91825 A12 1.92108 0.00004 -0.00024 -0.00008 -0.00032 1.92076 A13 1.86091 0.00008 0.00066 0.00007 0.00073 1.86164 A14 1.86844 0.00008 -0.00035 0.00005 -0.00030 1.86814 A15 1.80681 -0.00000 0.00015 0.00018 0.00033 1.80714 A16 2.12650 -0.00001 -0.00001 0.00004 0.00003 2.12653 A17 2.07561 0.00002 -0.00001 0.00003 0.00002 2.07563 A18 2.08107 -0.00001 0.00002 -0.00007 -0.00005 2.08102 A19 1.84303 0.00001 -0.00002 0.00007 0.00004 1.84308 A20 1.84984 -0.00001 0.00009 -0.00010 -0.00001 1.84983 D1 -3.13350 -0.00001 -0.00343 0.00021 -0.00322 -3.13672 D2 0.00864 -0.00000 -0.00369 0.00034 -0.00335 0.00529 D3 0.00726 -0.00000 -0.00368 0.00053 -0.00316 0.00411 D4 -3.13379 0.00000 -0.00394 0.00066 -0.00328 -3.13707 D5 3.13490 -0.00001 0.00073 -0.00047 0.00026 3.13516 D6 -1.00277 -0.00002 0.00157 -0.00053 0.00104 -1.00173 D7 0.97625 0.00003 0.00180 -0.00044 0.00137 0.97762 D8 -0.00576 -0.00001 0.00101 -0.00083 0.00019 -0.00558 D9 2.13976 -0.00003 0.00185 -0.00088 0.00097 2.14072 D10 -2.16441 0.00002 0.00208 -0.00079 0.00129 -2.16311 D11 3.13585 0.00002 0.00092 0.00003 0.00094 3.13679 D12 -0.00256 0.00001 0.00089 -0.00030 0.00059 -0.00198 D13 -0.00668 0.00003 0.00063 0.00038 0.00102 -0.00566 D14 3.13809 0.00002 0.00061 0.00006 0.00066 3.13875 D15 3.14085 -0.00000 0.00016 -0.00007 0.00009 3.14094 D16 -0.00023 0.00000 -0.00008 0.00005 -0.00003 -0.00026 D17 0.09327 -0.00005 -0.00602 -0.00141 -0.00743 0.08584 D18 -2.08049 -0.00004 -0.00669 -0.00125 -0.00794 -2.08843 D19 2.27771 -0.00010 -0.00701 -0.00150 -0.00851 2.26920 D20 -3.06150 0.00007 -0.00357 -0.00112 -0.00469 -3.06619 D21 1.04793 0.00008 -0.00425 -0.00096 -0.00521 1.04272 D22 -0.87705 0.00002 -0.00457 -0.00121 -0.00577 -0.88283 D23 -3.12397 -0.00009 -0.00339 0.00002 -0.00336 -3.12733 D24 0.00553 0.00001 -0.00114 0.00029 -0.00085 0.00467 Item Value Threshold Converged? Maximum Force 0.000218 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.011796 0.010000 NO RMS Displacement 0.002828 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496711 0.000000 3 C 2.603801 3.944885 0.000000 4 C 1.513419 2.557265 1.515547 0.000000 5 O 2.417614 1.213362 5.006090 3.710149 0.000000 6 C 1.338881 2.413007 3.057746 2.555465 2.815305 7 O 3.022554 4.505009 1.211222 2.461770 5.397696 8 O 2.375636 1.361854 4.202564 2.687027 2.250413 9 O 3.746743 4.901156 1.357347 2.346970 6.052375 10 H 2.151536 2.807426 2.111449 1.098439 3.972978 11 H 2.152482 2.799256 2.115494 1.097273 3.964782 12 H 2.119083 3.426997 2.761167 2.838064 3.896823 13 H 2.091892 2.561952 4.141708 3.516385 2.456434 14 H 3.195146 1.876276 5.175360 3.660012 2.263961 15 H 4.464122 5.729913 1.877309 3.184711 6.840562 6 7 8 9 10 6 C 0.000000 7 O 2.927837 0.000000 8 O 3.586505 5.050948 0.000000 9 O 4.384814 2.245944 4.824834 0.000000 10 H 3.265471 3.111768 2.596081 2.568415 0.000000 11 H 3.272574 3.162414 2.583145 2.504339 1.724825 12 H 1.081622 2.225482 4.489059 4.110566 3.607458 13 H 1.085277 3.965378 3.901173 5.462216 4.139202 14 H 4.279353 5.997065 0.975359 5.785727 3.521823 15 H 4.889090 2.266995 5.757472 0.975835 3.447078 11 12 13 14 15 11 H 0.000000 12 H 3.621213 0.000000 13 H 4.143573 1.869303 0.000000 14 H 3.508053 5.259748 4.390023 0.000000 15 H 3.410555 4.412260 5.973127 6.725292 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579926 0.423124 -0.004771 2 6 0 -1.962245 -0.150749 -0.001672 3 6 0 1.981234 -0.045968 0.009129 4 6 0 0.559979 -0.572091 0.019709 5 8 0 -2.996725 0.482981 -0.023714 6 6 0 -0.486973 1.758540 -0.029774 7 8 0 2.364683 1.101648 0.063928 8 8 0 -1.957193 -1.512223 0.030085 9 8 0 2.848074 -1.088038 -0.062068 10 1 0 0.470931 -1.221172 0.901373 11 1 0 0.468954 -1.269179 -0.822782 12 1 0 0.469228 2.264094 -0.029581 13 1 0 -1.398103 2.347888 -0.048109 14 1 0 -2.895619 -1.778086 0.029921 15 1 0 3.741477 -0.695620 -0.052390 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5757836 0.9107381 0.7293719 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5733138011 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) SCF Done: E(RB+HF-LYP) = -495.040954832 A.U. after 8 cycles Convg = 0.9869D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000055500 RMS 0.000013165 Step number 38 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 1.84D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00018 0.00151 0.01030 0.01856 0.02860 Eigenvalues --- 0.03061 0.03400 0.03936 0.04527 0.05424 Eigenvalues --- 0.06091 0.06114 0.10550 0.14442 0.15259 Eigenvalues --- 0.15954 0.16059 0.17144 0.20104 0.21498 Eigenvalues --- 0.24109 0.25050 0.26954 0.28210 0.31167 Eigenvalues --- 0.34237 0.34441 0.35459 0.38126 0.45912 Eigenvalues --- 0.47630 0.49643 0.53722 0.55898 0.62591 Eigenvalues --- 0.76408 0.84859 0.93481 1.008931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.500 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.05918 0.12851 0.06604 -0.12738 -0.14049 DIIS coeff's: 0.01414 Cosine: 0.921 > 0.500 Length: 2.481 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00827286 RMS(Int)= 0.00005099 Iteration 2 RMS(Cart)= 0.00005794 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82837 0.00000 0.00008 -0.00001 0.00006 2.82844 R2 2.85995 -0.00000 -0.00003 0.00006 0.00002 2.85997 R3 2.53012 -0.00000 -0.00000 0.00001 0.00000 2.53012 R4 2.29292 -0.00000 0.00003 -0.00001 0.00003 2.29295 R5 2.57353 -0.00005 -0.00019 0.00006 -0.00014 2.57339 R6 2.86397 -0.00001 -0.00003 -0.00004 -0.00007 2.86390 R7 2.28888 -0.00002 0.00000 -0.00001 -0.00001 2.28886 R8 2.56501 0.00006 0.00011 0.00004 0.00015 2.56517 R9 2.07575 -0.00001 -0.00022 -0.00004 -0.00025 2.07550 R10 2.07355 0.00001 0.00026 0.00000 0.00026 2.07381 R11 2.04397 0.00000 0.00003 -0.00004 -0.00000 2.04396 R12 2.05088 -0.00000 0.00007 -0.00005 0.00002 2.05090 R13 1.84316 -0.00001 0.00004 -0.00003 0.00002 1.84318 R14 1.84406 -0.00001 0.00006 -0.00003 0.00002 1.84409 A1 2.03025 0.00001 -0.00005 -0.00003 -0.00008 2.03018 A2 2.03375 0.00001 -0.00008 0.00004 -0.00004 2.03370 A3 2.21918 -0.00002 0.00013 -0.00001 0.00012 2.21930 A4 2.19829 0.00000 -0.00007 0.00002 -0.00005 2.19823 A5 1.96053 -0.00000 0.00006 -0.00002 0.00004 1.96056 A6 2.12437 0.00000 0.00002 0.00000 0.00002 2.12439 A7 2.24655 -0.00000 0.00019 0.00006 0.00024 2.24680 A8 1.91001 0.00000 -0.00012 -0.00001 -0.00014 1.90987 A9 2.12658 -0.00000 -0.00003 -0.00004 -0.00008 2.12649 A10 2.06910 -0.00002 0.00024 0.00002 0.00026 2.06937 A11 1.91825 -0.00000 0.00040 -0.00010 0.00030 1.91855 A12 1.92076 0.00001 -0.00026 -0.00002 -0.00028 1.92048 A13 1.86164 0.00001 0.00051 0.00013 0.00064 1.86229 A14 1.86814 -0.00000 -0.00070 -0.00013 -0.00083 1.86731 A15 1.80714 0.00000 -0.00025 0.00010 -0.00015 1.80699 A16 2.12653 -0.00000 0.00009 -0.00006 0.00003 2.12656 A17 2.07563 0.00001 -0.00003 -0.00002 -0.00005 2.07558 A18 2.08102 -0.00000 -0.00006 0.00008 0.00002 2.08104 A19 1.84308 0.00000 0.00007 -0.00004 0.00003 1.84311 A20 1.84983 -0.00001 -0.00005 -0.00000 -0.00005 1.84978 D1 -3.13672 0.00000 -0.00342 0.00016 -0.00326 -3.13998 D2 0.00529 0.00001 -0.00363 0.00016 -0.00347 0.00182 D3 0.00411 0.00001 -0.00399 0.00054 -0.00345 0.00066 D4 -3.13707 0.00001 -0.00419 0.00054 -0.00365 -3.14073 D5 3.13516 -0.00000 0.00340 -0.00116 0.00225 3.13740 D6 -1.00173 -0.00001 0.00465 -0.00104 0.00361 -0.99812 D7 0.97762 0.00000 0.00442 -0.00099 0.00344 0.98105 D8 -0.00558 -0.00001 0.00404 -0.00158 0.00246 -0.00312 D9 2.14072 -0.00001 0.00528 -0.00147 0.00382 2.14454 D10 -2.16311 0.00000 0.00506 -0.00141 0.00365 -2.15947 D11 3.13679 0.00000 0.00101 0.00024 0.00126 3.13805 D12 -0.00198 0.00000 0.00091 -0.00008 0.00083 -0.00115 D13 -0.00566 0.00001 0.00038 0.00067 0.00105 -0.00462 D14 3.13875 0.00001 0.00027 0.00035 0.00062 3.13937 D15 3.14094 -0.00000 0.00002 0.00007 0.00009 3.14103 D16 -0.00026 0.00000 -0.00018 0.00007 -0.00010 -0.00036 D17 0.08584 -0.00002 -0.01683 -0.00418 -0.02102 0.06482 D18 -2.08843 -0.00002 -0.01799 -0.00418 -0.02218 -2.11061 D19 2.26920 -0.00002 -0.01763 -0.00430 -0.02193 2.24728 D20 -3.06619 0.00000 -0.01464 -0.00379 -0.01843 -3.08462 D21 1.04272 0.00001 -0.01580 -0.00379 -0.01959 1.02314 D22 -0.88283 0.00000 -0.01543 -0.00390 -0.01934 -0.90216 D23 -3.12733 -0.00002 -0.00216 -0.00077 -0.00293 -3.13026 D24 0.00467 0.00000 -0.00015 -0.00040 -0.00055 0.00412 Item Value Threshold Converged? Maximum Force 0.000055 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.034293 0.010000 NO RMS Displacement 0.008273 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496745 0.000000 3 C 2.603985 3.944986 0.000000 4 C 1.513431 2.557244 1.515512 0.000000 5 O 2.417623 1.213375 5.006258 3.710139 0.000000 6 C 1.338882 2.413004 3.058200 2.555552 2.815237 7 O 3.022437 4.505037 1.211215 2.461873 5.397617 8 O 2.375633 1.361780 4.202482 2.686979 2.250370 9 O 3.747387 4.901520 1.357427 2.346888 6.053040 10 H 2.151664 2.806097 2.111808 1.098305 3.971265 11 H 2.152396 2.800426 2.114944 1.097413 3.966371 12 H 2.119099 3.427013 2.761793 2.838231 3.896751 13 H 2.091873 2.561872 4.142171 3.516436 2.456259 14 H 3.195168 1.876239 5.175300 3.659977 2.263944 15 H 4.464634 5.730217 1.877351 3.184655 6.841127 6 7 8 9 10 6 C 0.000000 7 O 2.927584 0.000000 8 O 3.586468 5.051153 0.000000 9 O 4.386099 2.245960 4.824492 0.000000 10 H 3.266722 3.118316 2.594824 2.559970 0.000000 11 H 3.271544 3.156685 2.584152 2.511550 1.724726 12 H 1.081619 2.225121 4.489071 4.112139 3.609782 13 H 1.085290 3.965183 3.901038 5.463594 4.139977 14 H 4.279326 5.997281 0.975368 5.785424 3.520149 15 H 4.890211 2.266940 5.757204 0.975848 3.442027 11 12 13 14 15 11 H 0.000000 12 H 3.619343 0.000000 13 H 4.142891 1.869324 0.000000 14 H 3.509476 5.259761 4.389886 0.000000 15 H 3.414733 4.413686 5.974369 6.725051 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580071 0.423263 -0.003921 2 6 0 -1.962265 -0.150998 -0.000918 3 6 0 1.981308 -0.045726 0.007161 4 6 0 0.560065 -0.571829 0.014894 5 8 0 -2.996936 0.482655 -0.015669 6 6 0 -0.487563 1.758794 -0.024068 7 8 0 2.364588 1.102502 0.048524 8 8 0 -1.956835 -1.512590 0.021135 9 8 0 2.848520 -1.088647 -0.046386 10 1 0 0.470738 -1.226841 0.891966 11 1 0 0.469535 -1.263392 -0.832373 12 1 0 0.468476 2.264650 -0.024556 13 1 0 -1.398944 2.347897 -0.038061 14 1 0 -2.895201 -1.778693 0.021700 15 1 0 3.741853 -0.695999 -0.038393 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5757737 0.9107856 0.7292396 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5689227853 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040955567 A.U. after 10 cycles Convg = 0.8638D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000030295 RMS 0.000012060 Step number 39 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 5.14D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00013 0.00146 0.01020 0.01862 0.02865 Eigenvalues --- 0.03115 0.03420 0.03945 0.04556 0.05387 Eigenvalues --- 0.06059 0.06201 0.10574 0.14415 0.15227 Eigenvalues --- 0.15939 0.16059 0.17147 0.20112 0.21485 Eigenvalues --- 0.24189 0.25056 0.26975 0.28382 0.31378 Eigenvalues --- 0.34237 0.34374 0.35412 0.38245 0.45903 Eigenvalues --- 0.47646 0.49626 0.53959 0.56204 0.62700 Eigenvalues --- 0.76429 0.85272 0.93433 1.010321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.247 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.85237 -4.31521 1.02496 0.08178 0.38405 DIIS coeff's: -0.10413 0.07618 Cosine: 0.873 > 0.500 Length: 2.763 GDIIS step was calculated using 7 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00546099 RMS(Int)= 0.00002720 Iteration 2 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82844 -0.00001 0.00003 -0.00005 -0.00002 2.82842 R2 2.85997 -0.00002 0.00016 -0.00001 0.00015 2.86012 R3 2.53012 -0.00000 -0.00005 0.00003 -0.00002 2.53010 R4 2.29295 -0.00001 0.00001 -0.00001 0.00001 2.29296 R5 2.57339 0.00000 -0.00019 0.00004 -0.00014 2.57325 R6 2.86390 -0.00000 -0.00012 0.00007 -0.00005 2.86386 R7 2.28886 -0.00002 -0.00002 0.00002 -0.00001 2.28886 R8 2.56517 0.00001 0.00012 -0.00004 0.00008 2.56524 R9 2.07550 -0.00001 -0.00018 -0.00005 -0.00023 2.07527 R10 2.07381 0.00001 0.00010 0.00005 0.00015 2.07396 R11 2.04396 0.00000 -0.00001 0.00003 0.00002 2.04398 R12 2.05090 -0.00001 -0.00003 0.00002 -0.00001 2.05089 R13 1.84318 -0.00001 -0.00004 0.00004 -0.00000 1.84318 R14 1.84409 -0.00003 -0.00002 0.00002 0.00000 1.84409 A1 2.03018 0.00001 0.00003 -0.00002 0.00001 2.03019 A2 2.03370 0.00002 0.00006 0.00003 0.00009 2.03379 A3 2.21930 -0.00003 -0.00010 -0.00000 -0.00010 2.21920 A4 2.19823 0.00001 -0.00002 -0.00002 -0.00004 2.19819 A5 1.96056 -0.00001 -0.00002 0.00003 0.00000 1.96057 A6 2.12439 -0.00000 0.00004 -0.00001 0.00003 2.12442 A7 2.24680 -0.00000 -0.00046 0.00013 -0.00033 2.24647 A8 1.90987 -0.00000 0.00045 -0.00019 0.00027 1.91013 A9 2.12649 0.00000 0.00001 0.00006 0.00007 2.12657 A10 2.06937 -0.00003 -0.00039 -0.00013 -0.00051 2.06885 A11 1.91855 0.00000 0.00008 0.00001 0.00010 1.91865 A12 1.92048 0.00002 -0.00021 -0.00005 -0.00027 1.92021 A13 1.86229 0.00001 0.00060 0.00026 0.00087 1.86315 A14 1.86731 -0.00000 -0.00039 -0.00005 -0.00044 1.86687 A15 1.80699 -0.00000 0.00040 -0.00002 0.00039 1.80738 A16 2.12656 -0.00000 0.00001 0.00000 0.00001 2.12657 A17 2.07558 0.00001 0.00006 -0.00001 0.00005 2.07563 A18 2.08104 -0.00000 -0.00007 0.00001 -0.00006 2.08098 A19 1.84311 -0.00000 0.00005 -0.00001 0.00005 1.84316 A20 1.84978 -0.00001 0.00003 -0.00009 -0.00007 1.84971 D1 -3.13998 0.00001 -0.00077 0.00040 -0.00037 -3.14035 D2 0.00182 0.00002 -0.00095 0.00061 -0.00033 0.00149 D3 0.00066 0.00002 -0.00042 0.00053 0.00010 0.00076 D4 -3.14073 0.00002 -0.00060 0.00074 0.00014 -3.14059 D5 3.13740 -0.00000 -0.00021 0.00014 -0.00006 3.13734 D6 -0.99812 -0.00000 0.00042 0.00041 0.00083 -0.99730 D7 0.98105 0.00001 0.00084 0.00036 0.00120 0.98225 D8 -0.00312 -0.00001 -0.00060 0.00000 -0.00059 -0.00371 D9 2.14454 -0.00001 0.00003 0.00027 0.00030 2.14484 D10 -2.15947 0.00000 0.00045 0.00022 0.00067 -2.15880 D11 3.13805 0.00000 0.00095 -0.00006 0.00088 3.13893 D12 -0.00115 -0.00000 0.00048 -0.00035 0.00013 -0.00102 D13 -0.00462 0.00001 0.00134 0.00008 0.00141 -0.00321 D14 3.13937 0.00000 0.00087 -0.00021 0.00066 3.14003 D15 3.14103 -0.00000 0.00006 0.00000 0.00006 3.14109 D16 -0.00036 0.00001 -0.00010 0.00020 0.00010 -0.00027 D17 0.06482 -0.00001 -0.01112 -0.00326 -0.01438 0.05044 D18 -2.11061 -0.00001 -0.01149 -0.00340 -0.01489 -2.12550 D19 2.24728 -0.00002 -0.01205 -0.00347 -0.01552 2.23176 D20 -3.08462 0.00000 -0.00916 -0.00306 -0.01223 -3.09685 D21 1.02314 0.00000 -0.00954 -0.00320 -0.01275 1.01039 D22 -0.90216 -0.00000 -0.01009 -0.00328 -0.01337 -0.91553 D23 -3.13026 -0.00002 -0.00246 -0.00067 -0.00313 -3.13340 D24 0.00412 -0.00001 -0.00068 -0.00048 -0.00116 0.00296 Item Value Threshold Converged? Maximum Force 0.000030 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.025834 0.010000 NO RMS Displacement 0.005461 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496733 0.000000 3 C 2.603637 3.944766 0.000000 4 C 1.513513 2.557311 1.515488 0.000000 5 O 2.417593 1.213380 5.005934 3.710202 0.000000 6 C 1.338872 2.413052 3.057503 2.555554 2.815286 7 O 3.021148 4.503914 1.211212 2.461657 5.396156 8 O 2.375565 1.361704 4.202477 2.686997 2.250328 9 O 3.747697 4.902087 1.357469 2.347120 6.053589 10 H 2.151720 2.805873 2.112356 1.098185 3.971040 11 H 2.152334 2.800786 2.114649 1.097493 3.966703 12 H 2.119105 3.427060 2.760921 2.838181 3.896812 13 H 2.091890 2.562016 4.141480 3.516485 2.456420 14 H 3.195128 1.876205 5.175287 3.660000 2.263951 15 H 4.464543 5.730429 1.877342 3.184801 6.841216 6 7 8 9 10 6 C 0.000000 7 O 2.925388 0.000000 8 O 3.586425 5.050586 0.000000 9 O 4.386057 2.246040 4.825233 0.000000 10 H 3.266796 3.122743 2.594420 2.555263 0.000000 11 H 3.271250 3.152456 2.584831 2.517088 1.724957 12 H 1.081630 2.222492 4.489018 4.111710 3.610148 13 H 1.085284 3.962874 3.901094 5.463647 4.139978 14 H 4.279336 5.996649 0.975367 5.786211 3.519723 15 H 4.889551 2.266989 5.757801 0.975851 3.439784 11 12 13 14 15 11 H 0.000000 12 H 3.618610 0.000000 13 H 4.142807 1.869293 0.000000 14 H 3.510154 5.259761 4.390016 0.000000 15 H 3.417847 4.412568 5.973717 6.725691 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579939 0.423005 -0.002699 2 6 0 -1.962233 -0.150989 -0.000916 3 6 0 1.981126 -0.045827 0.005600 4 6 0 0.560081 -0.572408 0.012380 5 8 0 -2.996768 0.482957 -0.012784 6 6 0 -0.487060 1.758564 -0.018008 7 8 0 2.363411 1.103048 0.036860 8 8 0 -1.957065 -1.512575 0.016316 9 8 0 2.849220 -1.088610 -0.036060 10 1 0 0.470666 -1.230761 0.886786 11 1 0 0.469460 -1.260359 -0.837916 12 1 0 0.469133 2.264152 -0.018062 13 1 0 -1.398245 2.348020 -0.029133 14 1 0 -2.895471 -1.778537 0.016434 15 1 0 3.742221 -0.695153 -0.030910 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5763634 0.9109187 0.7292665 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5848287132 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040955908 A.U. after 10 cycles Convg = 0.6253D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000217696 RMS 0.000049949 Step number 40 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 3.43D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00009 0.00137 0.00820 0.01825 0.02767 Eigenvalues --- 0.02894 0.03392 0.03946 0.04455 0.05227 Eigenvalues --- 0.06069 0.06597 0.10833 0.14310 0.15204 Eigenvalues --- 0.15965 0.16056 0.17134 0.20118 0.21765 Eigenvalues --- 0.24309 0.25429 0.26947 0.28747 0.32680 Eigenvalues --- 0.34246 0.34413 0.35665 0.38234 0.45930 Eigenvalues --- 0.47575 0.49653 0.55103 0.61511 0.64311 Eigenvalues --- 0.76434 0.85634 0.93414 1.012401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.372 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.52944 1.11050 -2.52968 -0.08244 0.64548 DIIS coeff's: 0.50392 -0.21053 -0.06056 0.09387 Cosine: 0.562 > 0.500 Length: 1.763 GDIIS step was calculated using 9 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00422668 RMS(Int)= 0.00001694 Iteration 2 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82842 -0.00000 -0.00003 0.00001 -0.00003 2.82839 R2 2.86012 0.00001 -0.00006 -0.00002 -0.00007 2.86005 R3 2.53010 0.00002 -0.00002 0.00002 -0.00000 2.53010 R4 2.29296 -0.00001 -0.00001 -0.00000 -0.00001 2.29294 R5 2.57325 0.00006 -0.00002 0.00008 0.00006 2.57331 R6 2.86386 0.00005 0.00001 0.00004 0.00005 2.86391 R7 2.28886 -0.00002 -0.00003 0.00001 -0.00002 2.28884 R8 2.56524 -0.00004 0.00003 -0.00002 0.00002 2.56526 R9 2.07527 0.00001 -0.00004 -0.00011 -0.00015 2.07512 R10 2.07396 0.00001 0.00006 0.00010 0.00016 2.07413 R11 2.04398 -0.00003 -0.00000 -0.00000 -0.00000 2.04398 R12 2.05089 -0.00000 -0.00000 -0.00000 -0.00001 2.05088 R13 1.84318 -0.00001 -0.00001 -0.00001 -0.00002 1.84315 R14 1.84409 -0.00003 -0.00004 -0.00000 -0.00004 1.84405 A1 2.03019 -0.00006 -0.00011 0.00017 0.00006 2.03025 A2 2.03379 -0.00006 0.00004 -0.00007 -0.00003 2.03376 A3 2.21920 0.00011 0.00007 -0.00010 -0.00003 2.21917 A4 2.19819 0.00002 0.00009 -0.00007 0.00002 2.19822 A5 1.96057 -0.00001 -0.00006 0.00005 -0.00001 1.96055 A6 2.12442 -0.00001 -0.00003 0.00002 -0.00001 2.12441 A7 2.24647 0.00017 0.00003 0.00007 0.00010 2.24656 A8 1.91013 -0.00010 -0.00003 0.00000 -0.00002 1.91011 A9 2.12657 -0.00007 -0.00000 -0.00007 -0.00007 2.12650 A10 2.06885 0.00022 0.00005 0.00007 0.00012 2.06897 A11 1.91865 -0.00004 0.00021 0.00002 0.00024 1.91889 A12 1.92021 -0.00004 0.00001 -0.00014 -0.00014 1.92007 A13 1.86315 -0.00008 0.00027 0.00012 0.00040 1.86355 A14 1.86687 -0.00008 -0.00044 -0.00012 -0.00056 1.86631 A15 1.80738 0.00000 -0.00015 0.00005 -0.00009 1.80729 A16 2.12657 0.00001 -0.00001 -0.00001 -0.00002 2.12655 A17 2.07563 -0.00002 -0.00001 0.00000 -0.00000 2.07563 A18 2.08098 0.00001 0.00002 0.00000 0.00002 2.08100 A19 1.84316 -0.00000 0.00005 -0.00012 -0.00006 1.84309 A20 1.84971 0.00000 0.00001 0.00001 0.00002 1.84973 D1 -3.14035 0.00001 0.00055 0.00027 0.00082 -3.13954 D2 0.00149 0.00001 0.00066 0.00008 0.00074 0.00222 D3 0.00076 0.00001 0.00113 0.00020 0.00132 0.00208 D4 -3.14059 0.00001 0.00124 0.00001 0.00125 -3.13934 D5 3.13734 0.00000 -0.00043 -0.00012 -0.00054 3.13680 D6 -0.99730 0.00002 0.00020 0.00012 0.00032 -0.99698 D7 0.98225 -0.00002 0.00014 0.00012 0.00026 0.98252 D8 -0.00371 -0.00000 -0.00108 -0.00004 -0.00112 -0.00483 D9 2.14484 0.00002 -0.00045 0.00020 -0.00025 2.14458 D10 -2.15880 -0.00003 -0.00051 0.00020 -0.00031 -2.15911 D11 3.13893 -0.00000 0.00064 -0.00006 0.00057 3.13950 D12 -0.00102 -0.00000 0.00016 -0.00012 0.00003 -0.00099 D13 -0.00321 0.00000 0.00129 -0.00014 0.00114 -0.00206 D14 3.14003 0.00000 0.00081 -0.00020 0.00060 3.14064 D15 3.14109 0.00000 0.00008 0.00012 0.00019 3.14129 D16 -0.00027 0.00000 0.00018 -0.00006 0.00012 -0.00015 D17 0.05044 -0.00000 -0.00994 -0.00100 -0.01094 0.03950 D18 -2.12550 -0.00003 -0.01052 -0.00119 -0.01170 -2.13721 D19 2.23176 0.00003 -0.01029 -0.00125 -0.01153 2.22022 D20 -3.09685 -0.00001 -0.00857 -0.00089 -0.00947 -3.10631 D21 1.01039 -0.00004 -0.00915 -0.00108 -0.01023 1.00016 D22 -0.91553 0.00002 -0.00892 -0.00114 -0.01006 -0.92559 D23 -3.13340 0.00000 -0.00214 -0.00023 -0.00238 -3.13578 D24 0.00296 -0.00001 -0.00090 -0.00013 -0.00103 0.00193 Item Value Threshold Converged? Maximum Force 0.000218 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.021007 0.010000 NO RMS Displacement 0.004227 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496719 0.000000 3 C 2.603720 3.944841 0.000000 4 C 1.513474 2.557314 1.515516 0.000000 5 O 2.417589 1.213374 5.006011 3.710195 0.000000 6 C 1.338871 2.413019 3.057592 2.555496 2.815261 7 O 3.021187 4.503996 1.211199 2.461728 5.396209 8 O 2.375569 1.361735 4.202551 2.687043 2.250343 9 O 3.747899 4.902227 1.357478 2.347132 6.053783 10 H 2.151801 2.805944 2.112625 1.098107 3.971319 11 H 2.152262 2.800820 2.114318 1.097580 3.966524 12 H 2.119093 3.427024 2.760983 2.838097 3.896787 13 H 2.091883 2.561968 4.141566 3.516427 2.456380 14 H 3.195091 1.876181 5.175344 3.660028 2.263904 15 H 4.464709 5.730541 1.877349 3.184816 6.841372 6 7 8 9 10 6 C 0.000000 7 O 2.925286 0.000000 8 O 3.586422 5.050761 0.000000 9 O 4.386412 2.245997 4.825230 0.000000 10 H 3.266776 3.126178 2.594073 2.551044 0.000000 11 H 3.271258 3.149301 2.585310 2.520886 1.724902 12 H 1.081627 2.222251 4.489008 4.112092 3.610238 13 H 1.085280 3.962768 3.901078 5.464024 4.139902 14 H 4.279279 5.996799 0.975354 5.786206 3.519537 15 H 4.889855 2.266940 5.757806 0.975828 3.437504 11 12 13 14 15 11 H 0.000000 12 H 3.618441 0.000000 13 H 4.142881 1.869299 0.000000 14 H 3.510473 5.259703 4.389936 0.000000 15 H 3.419808 4.412911 5.974041 6.725688 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579999 0.423009 -0.001520 2 6 0 -1.962264 -0.151020 -0.001032 3 6 0 1.981168 -0.045762 0.004188 4 6 0 0.560082 -0.572317 0.010536 5 8 0 -2.996824 0.482895 -0.011708 6 6 0 -0.487196 1.758614 -0.012521 7 8 0 2.363459 1.103285 0.027617 8 8 0 -1.957046 -1.512669 0.013336 9 8 0 2.849350 -1.088810 -0.028336 10 1 0 0.470963 -1.233397 0.882814 11 1 0 0.469345 -1.257719 -0.841915 12 1 0 0.468980 2.264229 -0.011853 13 1 0 -1.398416 2.348048 -0.021319 14 1 0 -2.895445 -1.778607 0.012651 15 1 0 3.742317 -0.695308 -0.025559 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5764324 0.9109132 0.7292168 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5830878854 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040956228 A.U. after 9 cycles Convg = 0.9250D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000212228 RMS 0.000049518 Step number 41 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 2.65D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00009 0.00130 0.00465 0.01817 0.02650 Eigenvalues --- 0.02886 0.03384 0.03934 0.04346 0.05222 Eigenvalues --- 0.06092 0.06456 0.10560 0.14241 0.15179 Eigenvalues --- 0.15938 0.16055 0.17162 0.20132 0.21570 Eigenvalues --- 0.24146 0.25301 0.27190 0.28733 0.32206 Eigenvalues --- 0.34002 0.34258 0.35523 0.38193 0.46028 Eigenvalues --- 0.47451 0.49675 0.54893 0.60514 0.62488 Eigenvalues --- 0.76391 0.84517 0.93459 1.008171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.15507 -0.42610 0.40791 -0.32999 0.00655 DIIS coeff's: 0.21159 0.00085 -0.03491 0.02128 0.03284 DIIS coeff's: -0.02976 -0.00728 0.02988 -0.05735 0.04341 DIIS coeff's: -0.00850 -0.03254 0.01069 0.01265 -0.00627 Cosine: 0.770 > 0.500 Length: 4.437 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00759454 RMS(Int)= 0.00003096 Iteration 2 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82839 0.00000 0.00001 0.00001 0.00002 2.82841 R2 2.86005 0.00003 -0.00041 0.00002 -0.00040 2.85965 R3 2.53010 0.00003 0.00004 0.00002 0.00007 2.53017 R4 2.29294 -0.00000 0.00001 -0.00001 -0.00001 2.29294 R5 2.57331 0.00004 0.00014 0.00001 0.00015 2.57346 R6 2.86391 0.00004 0.00006 -0.00002 0.00004 2.86395 R7 2.28884 -0.00000 -0.00005 0.00002 -0.00004 2.28880 R8 2.56526 -0.00004 0.00011 -0.00002 0.00010 2.56536 R9 2.07512 0.00002 0.00007 -0.00000 0.00007 2.07519 R10 2.07413 0.00000 0.00017 0.00002 0.00019 2.07431 R11 2.04398 -0.00003 -0.00009 -0.00000 -0.00010 2.04388 R12 2.05088 0.00000 0.00001 -0.00000 0.00001 2.05089 R13 1.84315 -0.00000 0.00000 -0.00001 -0.00001 1.84315 R14 1.84405 -0.00001 -0.00005 -0.00001 -0.00005 1.84400 A1 2.03025 -0.00007 -0.00032 0.00000 -0.00032 2.02993 A2 2.03376 -0.00005 -0.00018 -0.00001 -0.00019 2.03358 A3 2.21917 0.00013 0.00050 0.00001 0.00051 2.21968 A4 2.19822 0.00002 0.00011 0.00001 0.00011 2.19833 A5 1.96055 -0.00001 0.00002 -0.00002 -0.00000 1.96055 A6 2.12441 -0.00001 -0.00012 0.00001 -0.00011 2.12430 A7 2.24656 0.00016 0.00125 0.00000 0.00125 2.24781 A8 1.91011 -0.00011 -0.00101 -0.00000 -0.00101 1.90910 A9 2.12650 -0.00005 -0.00023 -0.00000 -0.00024 2.12627 A10 2.06897 0.00021 0.00181 -0.00000 0.00179 2.07076 A11 1.91889 -0.00005 0.00033 -0.00002 0.00029 1.91918 A12 1.92007 -0.00004 0.00011 -0.00001 0.00011 1.92018 A13 1.86355 -0.00008 -0.00053 0.00005 -0.00052 1.86303 A14 1.86631 -0.00007 -0.00077 -0.00004 -0.00082 1.86549 A15 1.80729 0.00000 -0.00131 0.00002 -0.00130 1.80598 A16 2.12655 0.00002 -0.00008 0.00002 -0.00007 2.12649 A17 2.07563 -0.00002 -0.00021 0.00001 -0.00020 2.07543 A18 2.08100 0.00001 0.00029 -0.00002 0.00026 2.08126 A19 1.84309 0.00001 -0.00005 0.00003 -0.00003 1.84307 A20 1.84973 -0.00000 -0.00001 -0.00001 -0.00002 1.84971 D1 -3.13954 0.00000 0.00029 0.00009 0.00038 -3.13915 D2 0.00222 0.00001 0.00028 0.00011 0.00039 0.00261 D3 0.00208 0.00000 -0.00004 0.00000 -0.00004 0.00205 D4 -3.13934 0.00001 -0.00005 0.00002 -0.00003 -3.13937 D5 3.13680 0.00000 0.00418 -0.00009 0.00408 3.14087 D6 -0.99698 0.00002 0.00505 -0.00004 0.00503 -0.99195 D7 0.98252 -0.00002 0.00372 -0.00002 0.00369 0.98621 D8 -0.00483 0.00000 0.00454 0.00001 0.00455 -0.00028 D9 2.14458 0.00002 0.00542 0.00007 0.00550 2.15009 D10 -2.15911 -0.00002 0.00409 0.00008 0.00417 -2.15494 D11 3.13950 -0.00000 0.00032 0.00007 0.00039 3.13989 D12 -0.00099 -0.00000 0.00014 0.00008 0.00022 -0.00077 D13 -0.00206 -0.00000 -0.00005 -0.00004 -0.00009 -0.00215 D14 3.14064 -0.00000 -0.00023 -0.00003 -0.00026 3.14038 D15 3.14129 -0.00000 0.00012 -0.00002 0.00010 3.14139 D16 -0.00015 0.00000 0.00011 -0.00000 0.00011 -0.00004 D17 0.03950 0.00000 -0.01619 -0.00004 -0.01623 0.02327 D18 -2.13721 -0.00003 -0.01745 -0.00006 -0.01751 -2.15471 D19 2.22022 0.00004 -0.01534 -0.00009 -0.01545 2.20477 D20 -3.10631 -0.00002 -0.01678 -0.00002 -0.01679 -3.12311 D21 1.00016 -0.00004 -0.01804 -0.00004 -0.01807 0.98209 D22 -0.92559 0.00002 -0.01593 -0.00007 -0.01601 -0.94161 D23 -3.13578 0.00002 0.00072 0.00002 0.00073 -3.13505 D24 0.00193 0.00000 0.00018 0.00004 0.00022 0.00215 Item Value Threshold Converged? Maximum Force 0.000212 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.024173 0.010000 NO RMS Displacement 0.007597 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496730 0.000000 3 C 2.604944 3.945425 0.000000 4 C 1.513264 2.556890 1.515539 0.000000 5 O 2.417665 1.213371 5.007074 3.709843 0.000000 6 C 1.338906 2.412918 3.060250 2.555659 2.815188 7 O 3.024351 4.506902 1.211180 2.462459 5.400023 8 O 2.375641 1.361814 4.202080 2.686552 2.250341 9 O 3.748157 4.901058 1.357528 2.346352 6.053163 10 H 2.151857 2.803623 2.112277 1.098142 3.969497 11 H 2.152234 2.801963 2.113792 1.097680 3.967315 12 H 2.119044 3.426885 2.764342 2.838469 3.896663 13 H 2.091796 2.561576 4.144180 3.516370 2.455983 14 H 3.195140 1.876229 5.174918 3.659532 2.263845 15 H 4.465704 5.730154 1.877356 3.184244 6.841777 6 7 8 9 10 6 C 0.000000 7 O 2.930586 0.000000 8 O 3.586447 5.052261 0.000000 9 O 4.388836 2.245877 4.822243 0.000000 10 H 3.268655 3.131015 2.589496 2.541606 0.000000 11 H 3.270341 3.145396 2.587809 2.526020 1.724122 12 H 1.081577 2.228401 4.489014 4.116052 3.613453 13 H 1.085283 3.968454 3.900796 5.466290 4.141077 14 H 4.279238 5.998539 0.975352 5.783065 3.515053 15 H 4.893499 2.266712 5.755276 0.975800 3.430309 11 12 13 14 15 11 H 0.000000 12 H 3.616871 0.000000 13 H 4.142015 1.869403 0.000000 14 H 3.512841 5.259642 4.389550 0.000000 15 H 3.423145 4.418305 5.977816 6.723014 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580626 0.424080 -0.001695 2 6 0 -1.962269 -0.151473 -0.000336 3 6 0 1.981720 -0.045073 0.001644 4 6 0 0.560089 -0.570258 0.003703 5 8 0 -2.997611 0.481219 -0.006435 6 6 0 -0.489558 1.759871 -0.008014 7 8 0 2.366407 1.103275 0.018045 8 8 0 -1.955527 -1.513238 0.009003 9 8 0 2.848045 -1.090078 -0.016483 10 1 0 0.470903 -1.238399 0.870622 11 1 0 0.470091 -1.250017 -0.853460 12 1 0 0.465956 2.266626 -0.007910 13 1 0 -1.401670 2.347978 -0.012492 14 1 0 -2.893638 -1.780183 0.009268 15 1 0 3.741723 -0.698295 -0.010879 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5746189 0.9107230 0.7289695 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5408428299 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -495.040955689 A.U. after 10 cycles Convg = 0.8718D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000441526 RMS 0.000099249 Step number 42 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.08D+00 RLast= 4.25D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00013 0.00126 0.00385 0.01820 0.02738 Eigenvalues --- 0.02884 0.03387 0.03929 0.04432 0.05302 Eigenvalues --- 0.06108 0.06276 0.10455 0.14254 0.15239 Eigenvalues --- 0.15941 0.16054 0.17164 0.20141 0.21451 Eigenvalues --- 0.24089 0.25194 0.27132 0.28466 0.31876 Eigenvalues --- 0.34151 0.34258 0.35420 0.38246 0.46050 Eigenvalues --- 0.47520 0.49622 0.54756 0.58386 0.62442 Eigenvalues --- 0.76382 0.84645 0.93519 1.007811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.04281 0.33325 -0.12733 -0.55861 0.88894 DIIS coeff's: -0.32748 -0.25159 Cosine: 0.992 > 0.500 Length: 1.037 GDIIS step was calculated using 7 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00191183 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82841 0.00003 -0.00005 0.00005 -0.00000 2.82841 R2 2.85965 -0.00008 0.00029 -0.00004 0.00025 2.85990 R3 2.53017 -0.00003 -0.00002 -0.00001 -0.00003 2.53013 R4 2.29294 -0.00001 0.00001 -0.00001 0.00000 2.29294 R5 2.57346 -0.00001 -0.00008 0.00001 -0.00008 2.57338 R6 2.86395 -0.00008 -0.00004 0.00001 -0.00003 2.86392 R7 2.28880 0.00000 0.00000 0.00001 0.00001 2.28881 R8 2.56536 0.00001 -0.00002 -0.00003 -0.00005 2.56531 R9 2.07519 -0.00007 -0.00025 -0.00001 -0.00025 2.07493 R10 2.07431 0.00003 0.00006 0.00001 0.00007 2.07439 R11 2.04388 0.00007 0.00005 0.00001 0.00006 2.04394 R12 2.05089 -0.00001 -0.00002 0.00001 -0.00001 2.05088 R13 1.84315 -0.00000 0.00000 0.00000 0.00000 1.84315 R14 1.84400 0.00001 0.00002 -0.00000 0.00002 1.84402 A1 2.02993 0.00017 0.00022 -0.00000 0.00022 2.03015 A2 2.03358 0.00011 0.00013 -0.00000 0.00012 2.03370 A3 2.21968 -0.00028 -0.00035 0.00000 -0.00034 2.21934 A4 2.19833 -0.00003 -0.00008 0.00001 -0.00007 2.19826 A5 1.96055 0.00002 0.00003 -0.00003 0.00000 1.96055 A6 2.12430 0.00001 0.00005 0.00001 0.00007 2.12437 A7 2.24781 -0.00027 -0.00069 -0.00003 -0.00072 2.24709 A8 1.90910 0.00016 0.00057 0.00001 0.00057 1.90967 A9 2.12627 0.00011 0.00014 0.00002 0.00015 2.12642 A10 2.07076 -0.00044 -0.00120 0.00001 -0.00119 2.06957 A11 1.91918 0.00011 0.00003 0.00003 0.00007 1.91925 A12 1.92018 0.00009 -0.00032 0.00002 -0.00030 1.91988 A13 1.86303 0.00015 0.00092 -0.00004 0.00088 1.86391 A14 1.86549 0.00015 0.00002 -0.00002 -0.00000 1.86548 A15 1.80598 -0.00001 0.00086 -0.00001 0.00085 1.80683 A16 2.12649 -0.00003 0.00004 0.00001 0.00005 2.12654 A17 2.07543 0.00005 0.00013 0.00000 0.00013 2.07556 A18 2.08126 -0.00002 -0.00016 -0.00002 -0.00018 2.08108 A19 1.84307 0.00000 0.00001 0.00003 0.00004 1.84311 A20 1.84971 0.00000 0.00002 -0.00001 0.00001 1.84972 D1 -3.13915 -0.00000 -0.00089 0.00004 -0.00084 -3.13999 D2 0.00261 -0.00000 -0.00097 0.00009 -0.00087 0.00174 D3 0.00205 -0.00000 -0.00051 0.00001 -0.00050 0.00155 D4 -3.13937 -0.00000 -0.00059 0.00006 -0.00053 -3.13990 D5 3.14087 -0.00001 -0.00170 0.00034 -0.00136 3.13951 D6 -0.99195 -0.00004 -0.00135 0.00032 -0.00103 -0.99298 D7 0.98621 0.00006 -0.00048 0.00033 -0.00014 0.98606 D8 -0.00028 -0.00001 -0.00213 0.00038 -0.00175 -0.00203 D9 2.15009 -0.00005 -0.00177 0.00036 -0.00142 2.14867 D10 -2.15494 0.00005 -0.00090 0.00037 -0.00053 -2.15547 D11 3.13989 0.00001 0.00059 -0.00008 0.00050 3.14039 D12 -0.00077 0.00001 0.00022 -0.00001 0.00021 -0.00056 D13 -0.00215 0.00002 0.00101 -0.00012 0.00089 -0.00126 D14 3.14038 0.00001 0.00064 -0.00005 0.00060 3.14098 D15 3.14139 -0.00000 0.00005 -0.00002 0.00003 3.14142 D16 -0.00004 0.00000 -0.00003 0.00003 -0.00000 -0.00004 D17 0.02327 -0.00003 -0.00147 -0.00025 -0.00172 0.02155 D18 -2.15471 0.00001 -0.00143 -0.00026 -0.00169 -2.15641 D19 2.20477 -0.00012 -0.00280 -0.00023 -0.00303 2.20175 D20 -3.12311 0.00007 0.00073 -0.00018 0.00055 -3.12256 D21 0.98209 0.00011 0.00077 -0.00020 0.00058 0.98267 D22 -0.94161 -0.00001 -0.00060 -0.00016 -0.00076 -0.94237 D23 -3.13505 -0.00009 -0.00307 -0.00006 -0.00313 -3.13818 D24 0.00215 0.00000 -0.00105 0.00000 -0.00105 0.00110 Item Value Threshold Converged? Maximum Force 0.000442 0.002500 YES RMS Force 0.000099 0.001667 YES Maximum Displacement 0.005425 0.010000 YES RMS Displacement 0.001912 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4967 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5133 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3389 -DE/DX = 0.0 ! ! R4 R(2,5) 1.2134 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3618 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5155 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.2112 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3575 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0981 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.0977 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0816 -DE/DX = 0.0001 ! ! R12 R(6,13) 1.0853 -DE/DX = 0.0 ! ! R13 R(8,14) 0.9754 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9758 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.3064 -DE/DX = 0.0002 ! ! A2 A(2,1,6) 116.5153 -DE/DX = 0.0001 ! ! A3 A(4,1,6) 127.1783 -DE/DX = -0.0003 ! ! A4 A(1,2,5) 125.955 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.3314 -DE/DX = 0.0 ! ! A6 A(5,2,8) 121.7136 -DE/DX = 0.0 ! ! A7 A(4,3,7) 128.7902 -DE/DX = -0.0003 ! ! A8 A(4,3,9) 109.3831 -DE/DX = 0.0002 ! ! A9 A(7,3,9) 121.8261 -DE/DX = 0.0001 ! ! A10 A(1,4,3) 118.646 -DE/DX = -0.0004 ! ! A11 A(1,4,10) 109.9612 -DE/DX = 0.0001 ! ! A12 A(1,4,11) 110.0184 -DE/DX = 0.0001 ! ! A13 A(3,4,10) 106.744 -DE/DX = 0.0002 ! ! A14 A(3,4,11) 106.8846 -DE/DX = 0.0001 ! ! A15 A(10,4,11) 103.4752 -DE/DX = 0.0 ! ! A16 A(1,6,12) 121.8389 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.9134 -DE/DX = 0.0 ! ! A18 A(12,6,13) 119.2477 -DE/DX = 0.0 ! ! A19 A(2,8,14) 105.6 -DE/DX = 0.0 ! ! A20 A(3,9,15) 105.9806 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -179.8602 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 0.1497 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 0.1173 -DE/DX = 0.0 ! ! D4 D(6,1,2,8) -179.8728 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.9588 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) -56.8345 -DE/DX = 0.0 ! ! D7 D(2,1,4,11) 56.5055 -DE/DX = 0.0001 ! ! D8 D(6,1,4,3) -0.016 -DE/DX = 0.0 ! ! D9 D(6,1,4,10) 123.1908 -DE/DX = 0.0 ! ! D10 D(6,1,4,11) -123.4692 -DE/DX = 0.0001 ! ! D11 D(2,1,6,12) 179.9023 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) -0.0439 -DE/DX = 0.0 ! ! D13 D(4,1,6,12) -0.123 -DE/DX = 0.0 ! ! D14 D(4,1,6,13) 179.9307 -DE/DX = 0.0 ! ! D15 D(1,2,8,14) 179.9884 -DE/DX = 0.0 ! ! D16 D(5,2,8,14) -0.0021 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) 1.3334 -DE/DX = 0.0 ! ! D18 D(7,3,4,10) -123.456 -DE/DX = 0.0 ! ! D19 D(7,3,4,11) 126.3242 -DE/DX = -0.0001 ! ! D20 D(9,3,4,1) -178.9409 -DE/DX = 0.0001 ! ! D21 D(9,3,4,10) 56.2696 -DE/DX = 0.0001 ! ! D22 D(9,3,4,11) -53.9501 -DE/DX = 0.0 ! ! D23 D(4,3,9,15) -179.6252 -DE/DX = -0.0001 ! ! D24 D(7,3,9,15) 0.1231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496730 0.000000 3 C 2.604944 3.945425 0.000000 4 C 1.513264 2.556890 1.515539 0.000000 5 O 2.417665 1.213371 5.007074 3.709843 0.000000 6 C 1.338906 2.412918 3.060250 2.555659 2.815188 7 O 3.024351 4.506902 1.211180 2.462459 5.400023 8 O 2.375641 1.361814 4.202080 2.686552 2.250341 9 O 3.748157 4.901058 1.357528 2.346352 6.053163 10 H 2.151857 2.803623 2.112277 1.098142 3.969497 11 H 2.152234 2.801963 2.113792 1.097680 3.967315 12 H 2.119044 3.426885 2.764342 2.838469 3.896663 13 H 2.091796 2.561576 4.144180 3.516370 2.455983 14 H 3.195140 1.876229 5.174918 3.659532 2.263845 15 H 4.465704 5.730154 1.877356 3.184244 6.841777 6 7 8 9 10 6 C 0.000000 7 O 2.930586 0.000000 8 O 3.586447 5.052261 0.000000 9 O 4.388836 2.245877 4.822243 0.000000 10 H 3.268655 3.131015 2.589496 2.541606 0.000000 11 H 3.270341 3.145396 2.587809 2.526020 1.724122 12 H 1.081577 2.228401 4.489014 4.116052 3.613453 13 H 1.085283 3.968454 3.900796 5.466290 4.141077 14 H 4.279238 5.998539 0.975352 5.783065 3.515053 15 H 4.893499 2.266712 5.755276 0.975800 3.430309 11 12 13 14 15 11 H 0.000000 12 H 3.616871 0.000000 13 H 4.142015 1.869403 0.000000 14 H 3.512841 5.259642 4.389550 0.000000 15 H 3.423145 4.418305 5.977816 6.723014 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580626 0.424080 -0.001695 2 6 0 -1.962269 -0.151473 -0.000336 3 6 0 1.981720 -0.045073 0.001644 4 6 0 0.560089 -0.570258 0.003703 5 8 0 -2.997611 0.481219 -0.006435 6 6 0 -0.489558 1.759871 -0.008014 7 8 0 2.366407 1.103275 0.018045 8 8 0 -1.955527 -1.513238 0.009003 9 8 0 2.848045 -1.090078 -0.016483 10 1 0 0.470903 -1.238399 0.870622 11 1 0 0.470091 -1.250017 -0.853460 12 1 0 0.465956 2.266626 -0.007910 13 1 0 -1.401670 2.347978 -0.012492 14 1 0 -2.893638 -1.780183 0.009268 15 1 0 3.741723 -0.698295 -0.010879 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5746189 0.9107230 0.7289695 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20500 -19.20212 -19.15307 -19.13980 -10.33598 Alpha occ. eigenvalues -- -10.32474 -10.22016 -10.21913 -10.19792 -1.11621 Alpha occ. eigenvalues -- -1.10849 -1.02603 -1.01604 -0.82802 -0.74472 Alpha occ. eigenvalues -- -0.67236 -0.61759 -0.55562 -0.51237 -0.49151 Alpha occ. eigenvalues -- -0.48742 -0.48555 -0.47308 -0.44844 -0.42645 Alpha occ. eigenvalues -- -0.41551 -0.40307 -0.40219 -0.37156 -0.33042 Alpha occ. eigenvalues -- -0.32568 -0.28944 -0.27782 -0.27434 Alpha virt. eigenvalues -- -0.04498 -0.00074 0.06844 0.07240 0.07566 Alpha virt. eigenvalues -- 0.11028 0.15743 0.16764 0.18119 0.20235 Alpha virt. eigenvalues -- 0.23313 0.26228 0.29254 0.32302 0.33831 Alpha virt. eigenvalues -- 0.37284 0.39888 0.49669 0.51968 0.53174 Alpha virt. eigenvalues -- 0.55943 0.56901 0.61062 0.62209 0.63570 Alpha virt. eigenvalues -- 0.64610 0.65471 0.67719 0.71616 0.74882 Alpha virt. eigenvalues -- 0.75115 0.78471 0.80115 0.81925 0.82216 Alpha virt. eigenvalues -- 0.83856 0.86121 0.89104 0.91056 0.91549 Alpha virt. eigenvalues -- 0.92293 0.94212 0.95984 0.98669 1.02453 Alpha virt. eigenvalues -- 1.02870 1.05500 1.08134 1.09057 1.12409 Alpha virt. eigenvalues -- 1.23925 1.25551 1.28476 1.31554 1.33069 Alpha virt. eigenvalues -- 1.37313 1.38767 1.40444 1.43921 1.52964 Alpha virt. eigenvalues -- 1.60771 1.63936 1.65616 1.65981 1.70035 Alpha virt. eigenvalues -- 1.71100 1.74233 1.74819 1.77605 1.78597 Alpha virt. eigenvalues -- 1.80899 1.82957 1.83420 1.89478 1.91081 Alpha virt. eigenvalues -- 1.91899 1.94972 1.95019 2.03169 2.05155 Alpha virt. eigenvalues -- 2.05779 2.16030 2.18067 2.23952 2.29775 Alpha virt. eigenvalues -- 2.33400 2.36320 2.40332 2.41268 2.45876 Alpha virt. eigenvalues -- 2.48247 2.51512 2.59905 2.63278 2.63946 Alpha virt. eigenvalues -- 2.67273 2.74206 2.76309 2.89087 2.91337 Alpha virt. eigenvalues -- 2.98233 3.03218 3.14301 3.18422 3.81441 Alpha virt. eigenvalues -- 3.85781 4.05134 4.13676 4.18021 4.30216 Alpha virt. eigenvalues -- 4.31920 4.45347 4.62298 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.124277 2 C 0.543194 3 C 0.584895 4 C -0.417554 5 O -0.472493 6 C -0.368054 7 O -0.460445 8 O -0.583901 9 O -0.566380 10 H 0.205853 11 H 0.205460 12 H 0.199764 13 H 0.180166 14 H 0.412925 15 H 0.412293 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124277 2 C 0.543194 3 C 0.584895 4 C -0.006241 5 O -0.472493 6 C 0.011877 7 O -0.460445 8 O -0.170976 9 O -0.154088 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1430.2246 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2850 Y= -2.0785 Z= -0.0022 Tot= 2.4436 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H6O4\MILO\16-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\itaconic_acid_3773\\0,1\C,0.6749389929 ,-0.1456242418,-0.2005603893\C,1.2500347342,-1.5193059628,-0.050675356 5\C,-1.3914778981,1.4058457188,0.1289775085\C,-0.756420087,0.035641071 4,0.2558621466\O,2.3743380157,-1.8582002738,-0.3562274638\C,1.48198766 32,0.7865894452,-0.722402866\O,-0.9153174556,2.4240017894,-0.322227083 5\O,0.3579257512,-2.3982049251,0.4843155734\O,-2.6595458816,1.36114330 12,0.6115629942\H,-1.4114014271,-0.6671199222,-0.2761548215\H,-0.85692 7126,-0.2662906259,1.3064029824\H,1.1545320227,1.8067290363,-0.8703784 61\H,2.4921333911,0.5077062966,-1.0046594694\H,0.8290550178,-3.2505792 004,0.5372901113\H,-3.0209757477,2.2607590976,0.500901236\\Version=IA6 4L-G03RevC.02\State=1-A\HF=-495.0409557\RMSD=8.718e-09\RMSF=5.814e-05\ Dipole=-0.8782062,-0.1629758,0.3556437\PG=C01 [X(C5H6O4)]\\@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 24 minutes 58.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 18:22:40 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5937.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8365. 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 16-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 ------------------------------------------------- ------------------ itaconic_acid_3773 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.6749389929,-0.1456242418,-0.2005603893 C,0,1.2500347342,-1.5193059628,-0.0506753565 C,0,-1.3914778981,1.4058457188,0.1289775085 C,0,-0.756420087,0.0356410714,0.2558621466 O,0,2.3743380157,-1.8582002738,-0.3562274638 C,0,1.4819876632,0.7865894452,-0.722402866 O,0,-0.9153174556,2.4240017894,-0.3222270835 O,0,0.3579257512,-2.3982049251,0.4843155734 O,0,-2.6595458816,1.3611433012,0.6115629942 H,0,-1.4114014271,-0.6671199222,-0.2761548215 H,0,-0.856927126,-0.2662906259,1.3064029824 H,0,1.1545320227,1.8067290363,-0.870378461 H,0,2.4921333911,0.5077062966,-1.0046594694 H,0,0.8290550178,-3.2505792004,0.5372901113 H,0,-3.0209757477,2.2607590976,0.500901236 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496730 0.000000 3 C 2.604944 3.945425 0.000000 4 C 1.513264 2.556890 1.515539 0.000000 5 O 2.417665 1.213371 5.007074 3.709843 0.000000 6 C 1.338906 2.412918 3.060250 2.555659 2.815188 7 O 3.024351 4.506902 1.211180 2.462459 5.400023 8 O 2.375641 1.361814 4.202080 2.686552 2.250341 9 O 3.748157 4.901058 1.357528 2.346352 6.053163 10 H 2.151857 2.803623 2.112277 1.098142 3.969497 11 H 2.152234 2.801963 2.113792 1.097680 3.967315 12 H 2.119044 3.426885 2.764342 2.838469 3.896663 13 H 2.091796 2.561576 4.144180 3.516370 2.455983 14 H 3.195140 1.876229 5.174918 3.659532 2.263845 15 H 4.465704 5.730154 1.877356 3.184244 6.841777 6 7 8 9 10 6 C 0.000000 7 O 2.930586 0.000000 8 O 3.586447 5.052261 0.000000 9 O 4.388836 2.245877 4.822243 0.000000 10 H 3.268655 3.131015 2.589496 2.541606 0.000000 11 H 3.270341 3.145396 2.587809 2.526020 1.724122 12 H 1.081577 2.228401 4.489014 4.116052 3.613453 13 H 1.085283 3.968454 3.900796 5.466290 4.141077 14 H 4.279238 5.998539 0.975352 5.783065 3.515053 15 H 4.893499 2.266712 5.755276 0.975800 3.430309 11 12 13 14 15 11 H 0.000000 12 H 3.616871 0.000000 13 H 4.142015 1.869403 0.000000 14 H 3.512841 5.259642 4.389550 0.000000 15 H 3.423145 4.418305 5.977816 6.723014 0.000000 Framework group C1[X(C5H6O4)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580626 0.424080 -0.001695 2 6 0 -1.962269 -0.151473 -0.000336 3 6 0 1.981720 -0.045073 0.001644 4 6 0 0.560089 -0.570258 0.003703 5 8 0 -2.997611 0.481219 -0.006435 6 6 0 -0.489558 1.759871 -0.008014 7 8 0 2.366407 1.103275 0.018045 8 8 0 -1.955527 -1.513238 0.009003 9 8 0 2.848045 -1.090078 -0.016483 10 1 0 0.470903 -1.238399 0.870622 11 1 0 0.470091 -1.250017 -0.853460 12 1 0 0.465956 2.266626 -0.007910 13 1 0 -1.401670 2.347978 -0.012492 14 1 0 -2.893638 -1.780183 0.009268 15 1 0 3.741723 -0.698295 -0.010879 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5746189 0.9107230 0.7289695 111 basis functions, 171 primitive gaussians, 111 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.5408428299 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) SCF Done: E(RPBE+HF-PBE) = -491.807621881 A.U. after 12 cycles Convg = 0.9106D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 111 NOA= 34 NOB= 34 NVA= 77 NVB= 77 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 = 88.3333 Anisotropy = 112.5107 XX= -1.8235 YX= 11.9870 ZX= -0.2276 XY= 7.1323 YY= 103.4844 ZY= 0.2876 XZ= -0.2635 YZ= 0.2450 ZZ= 163.3390 Eigenvalues: -2.6847 104.3442 163.3405 2 C Isotropic = 57.0540 Anisotropy = 76.6196 XX= 65.3712 YX= -40.9004 ZX= 0.2019 XY= -63.9840 YY= -2.3378 ZY= 0.6797 XZ= 0.3261 YZ= 0.7627 ZZ= 108.1287 Eigenvalues: -30.9079 93.9362 108.1338 3 C Isotropic = 51.5479 Anisotropy = 87.8273 XX= -18.5260 YX= 33.3419 ZX= 0.9913 XY= 56.1772 YY= 63.0885 ZY= -0.9562 XZ= 1.2454 YZ= -0.8521 ZZ= 110.0813 Eigenvalues: -38.3011 82.8454 110.0994 4 C Isotropic = 175.7698 Anisotropy = 35.6410 XX= 198.9997 YX= -10.0158 ZX= -0.0002 XY= 0.9601 YY= 160.8942 ZY= 0.0656 XZ= 0.1245 YZ= 0.0185 ZZ= 167.4154 Eigenvalues: 160.3632 167.4157 199.5304 5 O Isotropic = -35.2677 Anisotropy = 525.1380 XX= -208.0452 YX= 30.3095 ZX= -1.1142 XY= 34.2302 YY= -212.5540 ZY= 3.6075 XZ= -1.3426 YZ= 3.8202 ZZ= 314.7962 Eigenvalues: -242.6708 -177.9565 314.8243 6 C Isotropic = 83.7412 Anisotropy = 167.0140 XX= -15.8234 YX= 14.2830 ZX= -0.4945 XY= 11.6121 YY= 71.9647 ZY= 0.5134 XZ= -0.2431 YZ= 0.2258 ZZ= 195.0822 Eigenvalues: -17.6940 73.8337 195.0838 7 O Isotropic = -60.6394 Anisotropy = 538.5649 XX= -184.0516 YX= 35.4352 ZX= 2.5541 XY= -0.5182 YY= -296.1369 ZY= -8.8159 XZ= 1.8832 YZ= -8.4694 ZZ= 298.2702 Eigenvalues: -298.9253 -181.3968 298.4038 8 O Isotropic = 164.9633 Anisotropy = 161.4689 XX= 26.6733 YX= -41.7678 ZX= 0.0177 XY= 66.0019 YY= 272.0082 ZY= -0.4087 XZ= -0.8750 YZ= -0.6563 ZZ= 196.2083 Eigenvalues: 26.0753 196.2053 272.6092 9 O Isotropic = 154.7704 Anisotropy = 185.2083 XX= 140.9459 YX= -69.4472 ZX= -1.0254 XY= -202.9177 YY= 143.1447 ZY= -0.3019 XZ= -2.1204 YZ= 0.0275 ZZ= 180.2207 Eigenvalues: 5.8500 180.2188 278.2426 10 H Isotropic = 28.6162 Anisotropy = 6.8178 XX= 29.4246 YX= 0.0121 ZX= -0.3159 XY= -0.0923 YY= 28.3397 ZY= -4.5115 XZ= -0.1623 YZ= -5.3738 ZZ= 28.0843 Eigenvalues: 23.2612 29.4259 33.1613 11 H Isotropic = 28.6200 Anisotropy = 6.8047 XX= 29.4858 YX= -0.0039 ZX= 0.2965 XY= -0.1278 YY= 28.4416 ZY= 4.5315 XZ= 0.1329 YZ= 5.3888 ZZ= 27.9325 Eigenvalues: 23.2139 29.4895 33.1565 12 H Isotropic = 23.8803 Anisotropy = 7.2366 XX= 23.3673 YX= -2.1511 ZX= 0.0307 XY= 0.2273 YY= 28.5313 ZY= 0.0008 XZ= 0.0699 YZ= -0.0306 ZZ= 19.7424 Eigenvalues: 19.7417 23.1945 28.7047 13 H Isotropic = 24.3332 Anisotropy = 6.3972 XX= 21.8744 YX= 1.1039 ZX= -0.0109 XY= 0.1875 YY= 28.5358 ZY= -0.0200 XZ= 0.0305 YZ= -0.0401 ZZ= 22.5893 Eigenvalues: 21.8122 22.5893 28.5980 14 H Isotropic = 26.7601 Anisotropy = 12.5424 XX= 29.0726 YX= 5.7376 ZX= -0.0330 XY= 8.4727 YY= 26.7760 ZY= 0.0017 XZ= -0.0595 YZ= -0.0081 ZZ= 24.4319 Eigenvalues: 20.7268 24.4319 35.1217 15 H Isotropic = 26.5063 Anisotropy = 13.2131 XX= 35.2118 YX= 0.7155 ZX= 0.0017 XY= -3.2526 YY= 19.7310 ZY= -0.0895 XZ= -0.0259 YZ= -0.0637 ZZ= 24.5762 Eigenvalues: 19.6265 24.5774 35.3150 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16974 -19.16838 -19.12460 -19.11231 -10.32380 Alpha occ. eigenvalues -- -10.31433 -10.21166 -10.20768 -10.18755 -1.15754 Alpha occ. eigenvalues -- -1.14979 -1.06510 -1.05718 -0.85654 -0.76987 Alpha occ. eigenvalues -- -0.69325 -0.63331 -0.57272 -0.52550 -0.50641 Alpha occ. eigenvalues -- -0.50225 -0.49189 -0.47838 -0.46690 -0.43960 Alpha occ. eigenvalues -- -0.41893 -0.41172 -0.40192 -0.37730 -0.33086 Alpha occ. eigenvalues -- -0.32736 -0.29553 -0.28442 -0.28295 Alpha virt. eigenvalues -- -0.03378 0.01423 0.09018 0.10933 0.11394 Alpha virt. eigenvalues -- 0.14985 0.18459 0.19879 0.21566 0.22611 Alpha virt. eigenvalues -- 0.26018 0.29535 0.33066 0.38128 0.39956 Alpha virt. eigenvalues -- 0.44161 0.46145 0.68002 0.68901 0.71595 Alpha virt. eigenvalues -- 0.72773 0.77767 0.79607 0.80274 0.82139 Alpha virt. eigenvalues -- 0.82834 0.84482 0.86283 0.94462 0.97007 Alpha virt. eigenvalues -- 0.97315 0.98007 1.04419 1.05555 1.09221 Alpha virt. eigenvalues -- 1.15278 1.19057 1.29261 1.36606 1.43434 Alpha virt. eigenvalues -- 1.43845 1.45005 1.47791 1.58273 1.58789 Alpha virt. eigenvalues -- 1.59743 1.61678 1.63299 1.67247 1.70368 Alpha virt. eigenvalues -- 1.71769 1.73915 1.79310 1.87144 1.96172 Alpha virt. eigenvalues -- 2.00373 2.05872 2.06401 2.14698 2.15626 Alpha virt. eigenvalues -- 2.18810 2.25854 2.26264 2.30282 2.43421 Alpha virt. eigenvalues -- 2.54692 2.55901 2.66832 2.77087 2.78074 Alpha virt. eigenvalues -- 2.78388 2.84391 2.89313 3.13216 3.18302 Alpha virt. eigenvalues -- 3.40286 3.52110 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.189854 2 C 0.685985 3 C 0.648026 4 C -0.385016 5 O -0.505167 6 C -0.199721 7 O -0.495429 8 O -0.481478 9 O -0.472791 10 H 0.230166 11 H 0.229484 12 H 0.187775 13 H 0.175743 14 H 0.287016 15 H 0.285261 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.189854 2 C 0.685985 3 C 0.648026 4 C 0.074634 5 O -0.505167 6 C 0.163797 7 O -0.495429 8 O -0.194462 9 O -0.187530 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1429.5150 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1759 Y= -2.0386 Z= 0.0013 Tot= 2.3534 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H6O4\MILO\16-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\itaconic_acid_3773\\0,1 \C,0,0.6749389929,-0.1456242418,-0.2005603893\C,0,1.2500347342,-1.5193 059628,-0.0506753565\C,0,-1.3914778981,1.4058457188,0.1289775085\C,0,- 0.756420087,0.0356410714,0.2558621466\O,0,2.3743380157,-1.8582002738,- 0.3562274638\C,0,1.4819876632,0.7865894452,-0.722402866\O,0,-0.9153174 556,2.4240017894,-0.3222270835\O,0,0.3579257512,-2.3982049251,0.484315 5734\O,0,-2.6595458816,1.3611433012,0.6115629942\H,0,-1.4114014271,-0. 6671199222,-0.2761548215\H,0,-0.856927126,-0.2662906259,1.3064029824\H ,0,1.1545320227,1.8067290363,-0.870378461\H,0,2.4921333911,0.507706296 6,-1.0046594694\H,0,0.8290550178,-3.2505792004,0.5372901113\H,0,-3.020 9757477,2.2607590976,0.500901236\\Version=IA64L-G03RevC.02\State=1-A\H F=-491.8076219\RMSD=9.106e-09\Dipole=-0.8389598,-0.1842502,0.3456948\P G=C01 [X(C5H6O4)]\\@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 24.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 18:23:05 2007.