Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-20048.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 20049. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------- L_tartaric_acid_4154 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7757 -0.0697 0.0243 C -0.7757 0.0697 -0.0243 C 1.3014 -1.4249 0.0197 C -1.3014 1.4249 -0.0197 O 1.2636 0.5935 1.1932 O -1.2636 -0.5935 -1.1932 O 2.5105 -1.6173 -0.0034 O -2.5105 1.6173 0.0034 O 0.5924 -2.4207 0.0348 O -0.5924 2.4207 -0.0348 H 1.1865 0.4492 -0.8476 H -1.1865 -0.4492 0.8476 H 2.2393 0.6253 1.1035 H -2.2393 -0.6253 -1.1035 H 2.8316 -2.4373 -0.006 H -2.8316 2.4373 0.006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5584 estimate D2E/DX2 ! ! R2 R(1,3) 1.4536 estimate D2E/DX2 ! ! R3 R(1,5) 1.4298 estimate D2E/DX2 ! ! R4 R(1,11) 1.0946 estimate D2E/DX2 ! ! R5 R(2,4) 1.4536 estimate D2E/DX2 ! ! R6 R(2,6) 1.4298 estimate D2E/DX2 ! ! R7 R(2,12) 1.0946 estimate D2E/DX2 ! ! R8 R(3,7) 1.2245 estimate D2E/DX2 ! ! R9 R(3,9) 1.2225 estimate D2E/DX2 ! ! R10 R(4,8) 1.2245 estimate D2E/DX2 ! ! R11 R(4,10) 1.2225 estimate D2E/DX2 ! ! R12 R(5,13) 0.9803 estimate D2E/DX2 ! ! R13 R(6,14) 0.9803 estimate D2E/DX2 ! ! R14 R(7,15) 0.8806 estimate D2E/DX2 ! ! R15 R(8,16) 0.8806 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3162 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.8878 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.8397 estimate D2E/DX2 ! ! A4 A(3,1,5) 108.1574 estimate D2E/DX2 ! ! A5 A(3,1,11) 107.6804 estimate D2E/DX2 ! ! A6 A(5,1,11) 107.6527 estimate D2E/DX2 ! ! A7 A(1,2,4) 116.3162 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.8878 estimate D2E/DX2 ! ! A9 A(1,2,12) 107.8397 estimate D2E/DX2 ! ! A10 A(4,2,6) 108.1574 estimate D2E/DX2 ! ! A11 A(4,2,12) 107.6804 estimate D2E/DX2 ! ! A12 A(6,2,12) 107.6527 estimate D2E/DX2 ! ! A13 A(1,3,7) 120.2413 estimate D2E/DX2 ! ! A14 A(1,3,9) 123.3418 estimate D2E/DX2 ! ! A15 A(7,3,9) 116.4167 estimate D2E/DX2 ! ! A16 A(2,4,8) 120.2413 estimate D2E/DX2 ! ! A17 A(2,4,10) 123.3418 estimate D2E/DX2 ! ! A18 A(8,4,10) 116.4167 estimate D2E/DX2 ! ! A19 A(1,5,13) 106.2528 estimate D2E/DX2 ! ! A20 A(2,6,14) 106.2528 estimate D2E/DX2 ! ! A21 A(3,7,15) 120.4236 estimate D2E/DX2 ! ! A22 A(4,8,16) 120.4236 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -57.5434 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.9954 estimate D2E/DX2 ! ! D4 D(5,1,2,4) 57.5434 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(5,1,2,12) -63.4612 estimate D2E/DX2 ! ! D7 D(11,1,2,4) -58.9954 estimate D2E/DX2 ! ! D8 D(11,1,2,6) 63.4612 estimate D2E/DX2 ! ! D9 D(11,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,3,7) 176.771 estimate D2E/DX2 ! ! D11 D(2,1,3,9) -3.05 estimate D2E/DX2 ! ! D12 D(5,1,3,7) -60.3905 estimate D2E/DX2 ! ! D13 D(5,1,3,9) 119.7885 estimate D2E/DX2 ! ! D14 D(11,1,3,7) 55.6816 estimate D2E/DX2 ! ! D15 D(11,1,3,9) -124.1394 estimate D2E/DX2 ! ! D16 D(2,1,5,13) -169.9648 estimate D2E/DX2 ! ! D17 D(3,1,5,13) 62.7836 estimate D2E/DX2 ! ! D18 D(11,1,5,13) -53.3065 estimate D2E/DX2 ! ! D19 D(1,2,4,8) -176.771 estimate D2E/DX2 ! ! D20 D(1,2,4,10) 3.05 estimate D2E/DX2 ! ! D21 D(6,2,4,8) 60.3905 estimate D2E/DX2 ! ! D22 D(6,2,4,10) -119.7885 estimate D2E/DX2 ! ! D23 D(12,2,4,8) -55.6816 estimate D2E/DX2 ! ! D24 D(12,2,4,10) 124.1394 estimate D2E/DX2 ! ! D25 D(1,2,6,14) 169.9648 estimate D2E/DX2 ! ! D26 D(4,2,6,14) -62.7836 estimate D2E/DX2 ! ! D27 D(12,2,6,14) 53.3065 estimate D2E/DX2 ! ! D28 D(1,3,7,15) 179.9817 estimate D2E/DX2 ! ! D29 D(9,3,7,15) -0.1853 estimate D2E/DX2 ! ! D30 D(2,4,8,16) -179.9817 estimate D2E/DX2 ! ! D31 D(10,4,8,16) 0.1853 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558408 0.000000 3 C 1.453599 2.559318 0.000000 4 C 2.559318 1.453599 3.859725 0.000000 5 O 1.429758 2.432163 2.335052 2.956616 0.000000 6 O 2.432163 1.429758 2.956616 2.335052 3.672957 7 O 2.324944 3.693984 1.224530 4.877072 2.806109 8 O 3.693984 2.324944 4.877072 1.224530 4.087496 9 O 2.358158 2.842056 1.222508 4.286967 3.298151 10 O 2.842056 2.358158 4.286967 1.222508 2.879476 11 H 1.094634 2.161498 2.068251 2.797687 2.047347 12 H 2.161498 1.094634 2.797687 2.068251 2.685080 13 H 1.946747 3.266627 2.501519 3.799670 0.980330 14 H 3.266627 1.946747 3.799670 2.501519 4.362409 15 H 3.135789 4.392949 1.834973 5.656719 3.616967 16 H 4.392949 3.135789 5.656719 1.834973 4.645396 6 7 8 9 10 6 O 0.000000 7 O 4.087496 0.000000 8 O 2.806109 5.972698 0.000000 9 O 2.879476 2.079908 5.092585 0.000000 10 O 3.298151 5.092585 2.079908 4.984752 0.000000 11 H 2.685080 2.595394 3.969442 3.060704 2.777038 12 H 2.047347 3.969442 2.595394 2.777038 3.060704 13 H 4.362409 2.515558 4.975428 3.623881 3.540863 14 H 0.980330 4.975428 2.515558 3.540863 3.623881 15 H 4.645396 0.880632 6.706557 2.239633 5.943464 16 H 3.616967 6.706557 0.880632 5.943464 2.239633 11 12 13 14 15 11 H 0.000000 12 H 3.051550 0.000000 13 H 2.224003 3.599464 0.000000 14 H 3.599464 2.224003 5.147107 0.000000 15 H 3.427321 4.563584 3.310790 5.495623 0.000000 16 H 4.563584 3.427321 5.495623 3.310790 7.472195 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775700 -0.069700 0.024300 2 6 0 -0.775700 0.069700 -0.024300 3 6 0 1.301400 -1.424900 0.019700 4 6 0 -1.301400 1.424900 -0.019700 5 8 0 1.263600 0.593500 1.193200 6 8 0 -1.263600 -0.593500 -1.193200 7 8 0 2.510500 -1.617300 -0.003400 8 8 0 -2.510500 1.617300 0.003400 9 8 0 0.592400 -2.420700 0.034800 10 8 0 -0.592400 2.420700 -0.034800 11 1 0 1.186500 0.449200 -0.847600 12 1 0 -1.186500 -0.449200 0.847600 13 1 0 2.239300 0.625300 1.103500 14 1 0 -2.239300 -0.625300 -1.103500 15 1 0 2.831600 -2.437300 -0.006000 16 1 0 -2.831600 2.437300 0.006000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7011439 0.8710006 0.7050980 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 579.0999117669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+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 (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -607.279841877 A.U. after 14 cycles Convg = 0.4247D-08 -V/T = 2.0064 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.20794 -19.20794 -19.16002 -19.16002 -19.11353 Alpha occ. eigenvalues -- -19.11353 -10.31289 -10.31289 -10.26090 -10.26072 Alpha occ. eigenvalues -- -1.17607 -1.17552 -1.04101 -1.02829 -1.00315 Alpha occ. eigenvalues -- -1.00174 -0.78798 -0.75655 -0.70925 -0.64031 Alpha occ. eigenvalues -- -0.55473 -0.54285 -0.52894 -0.49829 -0.48401 Alpha occ. eigenvalues -- -0.48196 -0.46807 -0.45596 -0.43197 -0.39241 Alpha occ. eigenvalues -- -0.37935 -0.36762 -0.34567 -0.30997 -0.30987 Alpha occ. eigenvalues -- -0.30275 -0.28920 -0.25308 -0.24561 Alpha virt. eigenvalues -- 0.00649 0.00959 0.06599 0.07606 0.09029 Alpha virt. eigenvalues -- 0.10419 0.13928 0.15020 0.17081 0.23079 Alpha virt. eigenvalues -- 0.25095 0.27283 0.30519 0.32669 0.37367 Alpha virt. eigenvalues -- 0.41816 0.44748 0.53668 0.53815 0.57914 Alpha virt. eigenvalues -- 0.58403 0.58774 0.59760 0.62805 0.63840 Alpha virt. eigenvalues -- 0.66489 0.69104 0.72643 0.75169 0.77471 Alpha virt. eigenvalues -- 0.79147 0.80718 0.82027 0.83793 0.84815 Alpha virt. eigenvalues -- 0.87272 0.89302 0.89428 0.90578 0.91572 Alpha virt. eigenvalues -- 0.92911 0.96226 0.96622 0.97670 0.99960 Alpha virt. eigenvalues -- 1.01164 1.05202 1.07123 1.09500 1.11472 Alpha virt. eigenvalues -- 1.11987 1.19597 1.19925 1.20957 1.27092 Alpha virt. eigenvalues -- 1.30784 1.38141 1.39118 1.39469 1.44574 Alpha virt. eigenvalues -- 1.48930 1.50031 1.55487 1.57371 1.59187 Alpha virt. eigenvalues -- 1.60029 1.64194 1.65409 1.71860 1.75639 Alpha virt. eigenvalues -- 1.76573 1.79223 1.81804 1.83508 1.84754 Alpha virt. eigenvalues -- 1.87245 1.87403 1.90016 1.90403 1.93776 Alpha virt. eigenvalues -- 1.98081 1.99365 2.07466 2.08454 2.09795 Alpha virt. eigenvalues -- 2.10314 2.13028 2.15762 2.18149 2.24863 Alpha virt. eigenvalues -- 2.27639 2.27755 2.36738 2.40820 2.41716 Alpha virt. eigenvalues -- 2.46113 2.55331 2.59022 2.62098 2.64770 Alpha virt. eigenvalues -- 2.65462 2.68810 2.72261 2.79581 2.79668 Alpha virt. eigenvalues -- 2.92844 2.94182 2.94334 2.97701 3.06487 Alpha virt. eigenvalues -- 3.10041 3.17813 3.24801 3.68475 3.85134 Alpha virt. eigenvalues -- 3.90019 4.00043 4.18463 4.19798 4.36558 Alpha virt. eigenvalues -- 4.42092 4.53089 4.73979 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.056879 2 C 0.056879 3 C 0.553860 4 C 0.553860 5 O -0.615695 6 O -0.615695 7 O -0.491892 8 O -0.491892 9 O -0.493243 10 O -0.493243 11 H 0.165363 12 H 0.165363 13 H 0.406326 14 H 0.406326 15 H 0.418401 16 H 0.418401 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.222242 2 C 0.222242 3 C 0.553860 4 C 0.553860 5 O -0.209369 6 O -0.209369 7 O -0.073490 8 O -0.073490 9 O -0.493243 10 O -0.493243 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1519.2781 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.146902809 RMS 0.035683691 Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01298 0.01298 0.01380 0.01380 Eigenvalues --- 0.01972 0.01972 0.04013 0.04013 0.04596 Eigenvalues --- 0.04596 0.05388 0.05388 0.08624 0.08624 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18619 Eigenvalues --- 0.18619 0.19970 0.19970 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26949 0.34283 0.34283 Eigenvalues --- 0.37777 0.37777 0.41024 0.41024 0.51321 Eigenvalues --- 0.51321 0.76753 0.76753 0.93404 0.93404 Eigenvalues --- 0.94280 0.942801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=7.396D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.581D-01. Angle between NR and scaled steps= 32.65 degrees. Angle between quadratic step and forces= 18.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03755041 RMS(Int)= 0.00109352 Iteration 2 RMS(Cart)= 0.00195820 RMS(Int)= 0.00005487 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00005484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94496 -0.02227 0.00000 -0.03548 -0.03548 2.90948 R2 2.74690 0.04013 0.00000 0.05454 0.05454 2.80144 R3 2.70185 0.00404 0.00000 0.00526 0.00526 2.70711 R4 2.06856 0.00570 0.00000 0.00814 0.00814 2.07670 R5 2.74690 0.04013 0.00000 0.05454 0.05454 2.80144 R6 2.70185 0.00404 0.00000 0.00526 0.00526 2.70711 R7 2.06856 0.00570 0.00000 0.00814 0.00814 2.07670 R8 2.31403 0.14690 0.00000 0.11369 0.11369 2.42772 R9 2.31021 0.02052 0.00000 0.01578 0.01578 2.32598 R10 2.31403 0.14690 0.00000 0.11369 0.11369 2.42772 R11 2.31021 0.02052 0.00000 0.01578 0.01578 2.32598 R12 1.85256 -0.00962 0.00000 -0.01104 -0.01104 1.84151 R13 1.85256 -0.00962 0.00000 -0.01104 -0.01104 1.84151 R14 1.66415 0.11588 0.00000 0.10295 0.10295 1.76710 R15 1.66415 0.11588 0.00000 0.10295 0.10295 1.76710 A1 2.03010 -0.01104 0.00000 -0.02110 -0.02110 2.00900 A2 1.90045 -0.00193 0.00000 -0.00486 -0.00485 1.89560 A3 1.88216 0.00045 0.00000 -0.00033 -0.00027 1.88189 A4 1.88770 0.00560 0.00000 0.00944 0.00928 1.89698 A5 1.87938 0.00523 0.00000 0.01118 0.01109 1.89046 A6 1.87889 0.00262 0.00000 0.00777 0.00769 1.88658 A7 2.03010 -0.01104 0.00000 -0.02110 -0.02110 2.00900 A8 1.90045 -0.00193 0.00000 -0.00486 -0.00485 1.89560 A9 1.88216 0.00045 0.00000 -0.00033 -0.00027 1.88189 A10 1.88770 0.00560 0.00000 0.00944 0.00928 1.89698 A11 1.87938 0.00523 0.00000 0.01118 0.01109 1.89046 A12 1.87889 0.00262 0.00000 0.00777 0.00769 1.88658 A13 2.09861 -0.04652 0.00000 -0.07649 -0.07650 2.02211 A14 2.15272 -0.00170 0.00000 -0.00280 -0.00280 2.14992 A15 2.03185 0.04823 0.00000 0.07931 0.07930 2.11116 A16 2.09861 -0.04652 0.00000 -0.07649 -0.07650 2.02211 A17 2.15272 -0.00170 0.00000 -0.00280 -0.00280 2.14992 A18 2.03185 0.04823 0.00000 0.07931 0.07930 2.11116 A19 1.85446 0.00293 0.00000 0.00566 0.00566 1.86012 A20 1.85446 0.00293 0.00000 0.00566 0.00566 1.86012 A21 2.10179 -0.03146 0.00000 -0.06072 -0.06072 2.04107 A22 2.10179 -0.03146 0.00000 -0.06072 -0.06072 2.04107 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.00432 -0.00206 0.00000 -0.00656 -0.00648 -1.01081 D3 1.02966 0.00026 0.00000 -0.00012 -0.00012 1.02955 D4 1.00432 0.00206 0.00000 0.00656 0.00648 1.01081 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -1.10761 0.00232 0.00000 0.00644 0.00637 -1.10124 D7 -1.02966 -0.00026 0.00000 0.00012 0.00012 -1.02955 D8 1.10761 -0.00232 0.00000 -0.00644 -0.00637 1.10124 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08524 0.00152 0.00000 0.00387 0.00383 3.08907 D11 -0.05323 -0.00072 0.00000 -0.00206 -0.00203 -0.05527 D12 -1.05401 -0.00438 0.00000 -0.00997 -0.01007 -1.06408 D13 2.09070 -0.00662 0.00000 -0.01589 -0.01593 2.07477 D14 0.97183 0.00430 0.00000 0.00983 0.00987 0.98170 D15 -2.16664 0.00206 0.00000 0.00391 0.00401 -2.16263 D16 -2.96644 -0.00338 0.00000 -0.00630 -0.00633 -2.97277 D17 1.09578 0.00793 0.00000 0.01698 0.01704 1.11283 D18 -0.93037 -0.00245 0.00000 -0.00503 -0.00505 -0.93543 D19 -3.08524 -0.00152 0.00000 -0.00387 -0.00383 -3.08907 D20 0.05323 0.00072 0.00000 0.00206 0.00203 0.05527 D21 1.05401 0.00438 0.00000 0.00997 0.01007 1.06408 D22 -2.09070 0.00662 0.00000 0.01589 0.01593 -2.07477 D23 -0.97183 -0.00430 0.00000 -0.00983 -0.00987 -0.98170 D24 2.16664 -0.00206 0.00000 -0.00391 -0.00401 2.16263 D25 2.96644 0.00338 0.00000 0.00630 0.00633 2.97277 D26 -1.09578 -0.00793 0.00000 -0.01698 -0.01704 -1.11283 D27 0.93037 0.00245 0.00000 0.00503 0.00505 0.93543 D28 3.14127 -0.00156 0.00000 -0.00407 -0.00416 3.13711 D29 -0.00323 0.00046 0.00000 0.00133 0.00142 -0.00181 D30 -3.14127 0.00156 0.00000 0.00407 0.00416 -3.13711 D31 0.00323 -0.00046 0.00000 -0.00133 -0.00142 0.00181 Item Value Threshold Converged? Maximum Force 0.146903 0.002500 NO RMS Force 0.035684 0.001667 NO Maximum Displacement 0.109290 0.010000 NO RMS Displacement 0.036967 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539632 0.000000 3 C 1.482457 2.550506 0.000000 4 C 2.550506 1.482457 3.877507 0.000000 5 O 1.432540 2.414609 2.368723 2.933250 0.000000 6 O 2.414609 1.432540 2.933250 2.368723 3.659856 7 O 2.347210 3.710514 1.284692 4.894811 2.813233 8 O 3.710514 2.347210 4.894811 1.284692 4.107928 9 O 2.389552 2.833635 1.230857 4.307752 3.330423 10 O 2.833635 2.389552 4.307752 1.230857 2.856530 11 H 1.098941 2.148012 2.104582 2.779327 2.058561 12 H 2.148012 1.098941 2.779327 2.104582 2.663831 13 H 1.948938 3.246011 2.541928 3.769064 0.974487 14 H 3.246011 1.948938 3.769064 2.541928 4.347110 15 H 3.200708 4.446856 1.900940 5.721694 3.670902 16 H 4.446856 3.200708 5.721694 1.900940 4.696337 6 7 8 9 10 6 O 0.000000 7 O 4.107928 0.000000 8 O 2.813233 6.015327 0.000000 9 O 2.856530 2.189155 5.084672 0.000000 10 O 3.330423 5.084672 2.189155 5.010830 0.000000 11 H 2.663831 2.605332 3.992583 3.099350 2.754022 12 H 2.058561 3.992583 2.605332 2.754022 3.099350 13 H 4.347110 2.507737 4.995302 3.666113 3.501934 14 H 0.974487 4.995302 2.507737 3.501934 3.666113 15 H 4.696337 0.935109 6.786124 2.352114 5.987954 16 H 3.670902 6.786124 0.935109 5.987954 2.352114 11 12 13 14 15 11 H 0.000000 12 H 3.045126 0.000000 13 H 2.239554 3.573585 0.000000 14 H 3.573585 2.239554 5.128297 0.000000 15 H 3.486340 4.616888 3.354520 5.543531 0.000000 16 H 4.616888 3.486340 5.543531 3.354520 7.593922 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766523 -0.068141 0.020404 2 6 0 -0.766523 0.068141 -0.020404 3 6 0 1.274530 -1.460836 0.017218 4 6 0 -1.274530 1.460836 -0.017218 5 8 0 1.253416 0.595398 1.192932 6 8 0 -1.253416 -0.595398 -1.192932 7 8 0 2.552316 -1.591108 -0.009701 8 8 0 -2.552316 1.591108 0.009701 9 8 0 0.537907 -2.446638 0.041504 10 8 0 -0.537907 2.446638 -0.041504 11 1 0 1.173826 0.450043 -0.858947 12 1 0 -1.173826 -0.450043 0.858947 13 1 0 2.223915 0.628041 1.111137 14 1 0 -2.223915 -0.628041 -1.111137 15 1 0 2.889434 -2.463334 -0.008368 16 1 0 -2.889434 2.463334 0.008368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6104838 0.8681857 0.7002186 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0026210199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -607.337268354 A.U. after 12 cycles Convg = 0.7415D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.057059438 RMS 0.014803564 Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.91D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01298 0.01298 0.01380 0.01380 Eigenvalues --- 0.02014 0.02014 0.04013 0.04013 0.04752 Eigenvalues --- 0.04752 0.05444 0.05449 0.08461 0.08486 Eigenvalues --- 0.15568 0.16000 0.16000 0.16004 0.18347 Eigenvalues --- 0.18362 0.19952 0.19970 0.24178 0.25000 Eigenvalues --- 0.25000 0.26797 0.28167 0.34283 0.34309 Eigenvalues --- 0.37367 0.37777 0.41024 0.41083 0.51297 Eigenvalues --- 0.51321 0.71837 0.76753 0.84436 0.93404 Eigenvalues --- 0.94280 1.028081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.68502 -0.68502 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.04572233 RMS(Int)= 0.00293118 Iteration 2 RMS(Cart)= 0.00399429 RMS(Int)= 0.00053856 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00053851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053851 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90948 -0.01195 -0.01846 -0.01668 -0.03515 2.87434 R2 2.80144 0.02253 0.02838 0.02554 0.05392 2.85535 R3 2.70711 -0.00079 0.00274 -0.00715 -0.00442 2.70269 R4 2.07670 0.00207 0.00423 -0.00024 0.00399 2.08069 R5 2.80144 0.02253 0.02838 0.02554 0.05392 2.85535 R6 2.70711 -0.00079 0.00274 -0.00715 -0.00442 2.70269 R7 2.07670 0.00207 0.00423 -0.00024 0.00399 2.08069 R8 2.42772 0.05706 0.05915 0.00573 0.06488 2.49260 R9 2.32598 -0.01568 0.00821 -0.03131 -0.02311 2.30288 R10 2.42772 0.05706 0.05915 0.00573 0.06488 2.49260 R11 2.32598 -0.01568 0.00821 -0.03131 -0.02311 2.30288 R12 1.84151 -0.00444 -0.00575 -0.00223 -0.00798 1.83353 R13 1.84151 -0.00444 -0.00575 -0.00223 -0.00798 1.83353 R14 1.76710 0.03833 0.05356 -0.00615 0.04742 1.81452 R15 1.76710 0.03833 0.05356 -0.00615 0.04742 1.81452 A1 2.00900 -0.00662 -0.01098 -0.03172 -0.04342 1.96558 A2 1.89560 -0.00136 -0.00252 -0.01699 -0.02062 1.87498 A3 1.88189 0.00050 -0.00014 0.00755 0.00780 1.88969 A4 1.89698 0.00215 0.00483 -0.01592 -0.01274 1.88424 A5 1.89046 0.00297 0.00577 0.01451 0.02024 1.91071 A6 1.88658 0.00290 0.00400 0.04840 0.05242 1.93901 A7 2.00900 -0.00662 -0.01098 -0.03172 -0.04342 1.96558 A8 1.89560 -0.00136 -0.00252 -0.01699 -0.02062 1.87498 A9 1.88189 0.00050 -0.00014 0.00755 0.00780 1.88969 A10 1.89698 0.00215 0.00483 -0.01592 -0.01274 1.88424 A11 1.89046 0.00297 0.00577 0.01451 0.02024 1.91071 A12 1.88658 0.00290 0.00400 0.04840 0.05242 1.93901 A13 2.02211 -0.02570 -0.03980 -0.04112 -0.08195 1.94016 A14 2.14992 0.01021 -0.00146 0.05555 0.05303 2.20295 A15 2.11116 0.01548 0.04126 -0.01462 0.02564 2.13680 A16 2.02211 -0.02570 -0.03980 -0.04112 -0.08195 1.94016 A17 2.14992 0.01021 -0.00146 0.05555 0.05303 2.20295 A18 2.11116 0.01548 0.04126 -0.01462 0.02564 2.13680 A19 1.86012 0.00131 0.00294 0.00143 0.00438 1.86450 A20 1.86012 0.00131 0.00294 0.00143 0.00438 1.86450 A21 2.04107 -0.02637 -0.03159 -0.11362 -0.14522 1.89585 A22 2.04107 -0.02637 -0.03159 -0.11362 -0.14522 1.89585 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.01081 -0.00282 -0.00337 -0.05565 -0.05831 -1.06911 D3 1.02955 0.00016 -0.00006 -0.00341 -0.00318 1.02637 D4 1.01081 0.00282 0.00337 0.05565 0.05831 1.06911 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.10124 0.00297 0.00331 0.05224 0.05513 -1.04611 D7 -1.02955 -0.00016 0.00006 0.00341 0.00318 -1.02637 D8 1.10124 -0.00297 -0.00331 -0.05224 -0.05513 1.04611 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08907 0.00140 0.00199 0.01487 0.01670 3.10577 D11 -0.05527 -0.00074 -0.00106 -0.06476 -0.06632 -0.12158 D12 -1.06408 -0.00332 -0.00524 -0.04140 -0.04628 -1.11036 D13 2.07477 -0.00546 -0.00829 -0.12103 -0.12930 1.94547 D14 0.98170 0.00294 0.00514 0.01543 0.02087 1.00257 D15 -2.16263 0.00080 0.00209 -0.06421 -0.06214 -2.22478 D16 -2.97277 -0.00253 -0.00329 -0.00540 -0.00864 -2.98141 D17 1.11283 0.00520 0.00887 0.05586 0.06484 1.17766 D18 -0.93543 -0.00110 -0.00263 0.02066 0.01787 -0.91755 D19 -3.08907 -0.00140 -0.00199 -0.01487 -0.01670 -3.10577 D20 0.05527 0.00074 0.00106 0.06476 0.06632 0.12158 D21 1.06408 0.00332 0.00524 0.04140 0.04628 1.11036 D22 -2.07477 0.00546 0.00829 0.12103 0.12930 -1.94547 D23 -0.98170 -0.00294 -0.00514 -0.01543 -0.02087 -1.00257 D24 2.16263 -0.00080 -0.00209 0.06421 0.06214 2.22478 D25 2.97277 0.00253 0.00329 0.00540 0.00864 2.98141 D26 -1.11283 -0.00520 -0.00887 -0.05586 -0.06484 -1.17766 D27 0.93543 0.00110 0.00263 -0.02066 -0.01787 0.91755 D28 3.13711 -0.00165 -0.00217 -0.05121 -0.05276 3.08435 D29 -0.00181 0.00044 0.00074 0.02639 0.02652 0.02471 D30 -3.13711 0.00165 0.00217 0.05121 0.05276 -3.08435 D31 0.00181 -0.00044 -0.00074 -0.02639 -0.02652 -0.02471 Item Value Threshold Converged? Maximum Force 0.057059 0.002500 NO RMS Force 0.014804 0.001667 NO Maximum Displacement 0.111744 0.010000 NO RMS Displacement 0.046708 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521033 0.000000 3 C 1.510988 2.522793 0.000000 4 C 2.522793 1.510988 3.870607 0.000000 5 O 1.430203 2.379522 2.379330 2.894896 0.000000 6 O 2.379522 1.430203 2.894896 2.379330 3.619623 7 O 2.337083 3.681359 1.319026 4.858864 2.787981 8 O 3.681359 2.337083 4.858864 1.319026 4.078674 9 O 2.438068 2.850915 1.218630 4.349812 3.307024 10 O 2.850915 2.438068 4.349812 1.218630 2.920539 11 H 1.101054 2.139156 2.145869 2.741821 2.095575 12 H 2.139156 1.101054 2.741821 2.145869 2.605942 13 H 1.946881 3.213088 2.577796 3.715276 0.970265 14 H 3.213088 1.946881 3.715276 2.577796 4.308936 15 H 3.176092 4.380197 1.863003 5.668945 3.628652 16 H 4.380197 3.176092 5.668945 1.863003 4.636878 6 7 8 9 10 6 O 0.000000 7 O 4.078674 0.000000 8 O 2.787981 5.976218 0.000000 9 O 2.920539 2.224607 5.081716 0.000000 10 O 3.307024 5.081716 2.224607 5.082346 0.000000 11 H 2.605942 2.599801 3.966127 3.167999 2.740518 12 H 2.095575 3.966127 2.599801 2.740518 3.167999 13 H 4.308936 2.492815 4.959937 3.660404 3.531865 14 H 0.970265 4.959937 2.492815 3.531865 3.660404 15 H 4.636878 0.960202 6.712118 2.282397 5.985207 16 H 3.628652 6.712118 0.960202 5.985207 2.282397 11 12 13 14 15 11 H 0.000000 12 H 3.043530 0.000000 13 H 2.280196 3.519908 0.000000 14 H 3.519908 2.280196 5.090679 0.000000 15 H 3.496547 4.530189 3.347997 5.464919 0.000000 16 H 4.530189 3.496547 5.464919 3.347997 7.498923 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758755 -0.051659 0.002788 2 6 0 -0.758755 0.051659 -0.002788 3 6 0 1.243853 -1.482625 -0.007241 4 6 0 -1.243853 1.482625 0.007241 5 8 0 1.225592 0.563808 1.206426 6 8 0 -1.225592 -0.563808 -1.206426 7 8 0 2.561115 -1.538620 -0.046176 8 8 0 -2.561115 1.538620 0.046176 9 8 0 0.550312 -2.478828 0.100637 10 8 0 -0.550312 2.478828 -0.100637 11 1 0 1.143722 0.472694 -0.885566 12 1 0 -1.143722 -0.472694 0.885566 13 1 0 2.191168 0.625727 1.134021 14 1 0 -2.191168 -0.625727 -1.134021 15 1 0 2.830435 -2.459084 0.000726 16 1 0 -2.830435 2.459084 -0.000726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5912971 0.8663789 0.7065371 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9721409809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.358850375 A.U. after 12 cycles Convg = 0.7907D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030520837 RMS 0.006496509 Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01291 0.01298 0.01347 0.01380 Eigenvalues --- 0.02017 0.02120 0.04003 0.04013 0.05103 Eigenvalues --- 0.05110 0.05736 0.05743 0.08096 0.08162 Eigenvalues --- 0.15793 0.16000 0.16000 0.16378 0.17615 Eigenvalues --- 0.17679 0.19603 0.19616 0.23960 0.24948 Eigenvalues --- 0.25000 0.26813 0.28906 0.34283 0.34397 Eigenvalues --- 0.35648 0.37777 0.41024 0.41210 0.51321 Eigenvalues --- 0.51343 0.63163 0.76753 0.83437 0.93404 Eigenvalues --- 0.94280 1.028721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.913 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.44775 -0.44775 Cosine: 0.913 > 0.500 Length: 1.095 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.05256167 RMS(Int)= 0.00266418 Iteration 2 RMS(Cart)= 0.00334386 RMS(Int)= 0.00059148 Iteration 3 RMS(Cart)= 0.00001005 RMS(Int)= 0.00059143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87434 -0.00015 -0.01574 0.01396 -0.00177 2.87256 R2 2.85535 0.00992 0.02414 0.01990 0.04404 2.89940 R3 2.70269 -0.00311 -0.00198 -0.01100 -0.01297 2.68972 R4 2.08069 -0.00109 0.00179 -0.00680 -0.00501 2.07568 R5 2.85535 0.00992 0.02414 0.01990 0.04404 2.89940 R6 2.70269 -0.00311 -0.00198 -0.01100 -0.01297 2.68972 R7 2.08069 -0.00109 0.00179 -0.00680 -0.00501 2.07568 R8 2.49260 0.03052 0.02905 0.03190 0.06095 2.55355 R9 2.30288 -0.00988 -0.01035 -0.01183 -0.02217 2.28071 R10 2.49260 0.03052 0.02905 0.03190 0.06095 2.55355 R11 2.30288 -0.00988 -0.01035 -0.01183 -0.02217 2.28071 R12 1.83353 -0.00031 -0.00357 0.00167 -0.00190 1.83164 R13 1.83353 -0.00031 -0.00357 0.00167 -0.00190 1.83164 R14 1.81452 0.01466 0.02123 0.01374 0.03497 1.84949 R15 1.81452 0.01466 0.02123 0.01374 0.03497 1.84949 A1 1.96558 -0.00157 -0.01944 0.00162 -0.01831 1.94727 A2 1.87498 0.00001 -0.00923 0.00294 -0.00709 1.86789 A3 1.88969 0.00023 0.00349 0.00531 0.00902 1.89871 A4 1.88424 0.00008 -0.00571 -0.00502 -0.01169 1.87255 A5 1.91071 0.00082 0.00906 0.00107 0.01022 1.92093 A6 1.93901 0.00040 0.02347 -0.00612 0.01743 1.95643 A7 1.96558 -0.00157 -0.01944 0.00162 -0.01831 1.94727 A8 1.87498 0.00001 -0.00923 0.00294 -0.00709 1.86789 A9 1.88969 0.00023 0.00349 0.00531 0.00902 1.89871 A10 1.88424 0.00008 -0.00571 -0.00502 -0.01169 1.87255 A11 1.91071 0.00082 0.00906 0.00107 0.01022 1.92093 A12 1.93901 0.00040 0.02347 -0.00612 0.01743 1.95643 A13 1.94016 -0.00524 -0.03669 0.00734 -0.03113 1.90902 A14 2.20295 0.00174 0.02375 0.00442 0.02638 2.22933 A15 2.13680 0.00360 0.01148 -0.00170 0.00800 2.14480 A16 1.94016 -0.00524 -0.03669 0.00734 -0.03113 1.90902 A17 2.20295 0.00174 0.02375 0.00442 0.02638 2.22933 A18 2.13680 0.00360 0.01148 -0.00170 0.00800 2.14480 A19 1.86450 0.00169 0.00196 0.01203 0.01399 1.87849 A20 1.86450 0.00169 0.00196 0.01203 0.01399 1.87849 A21 1.89585 -0.00447 -0.06502 0.01162 -0.05340 1.84245 A22 1.89585 -0.00447 -0.06502 0.01162 -0.05340 1.84245 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06911 -0.00081 -0.02611 -0.00334 -0.02903 -1.09814 D3 1.02637 -0.00020 -0.00142 -0.00602 -0.00724 1.01913 D4 1.06911 0.00081 0.02611 0.00334 0.02903 1.09814 D5 3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D6 -1.04611 0.00061 0.02468 -0.00268 0.02178 -1.02432 D7 -1.02637 0.00020 0.00142 0.00602 0.00724 -1.01913 D8 1.04611 -0.00061 -0.02468 0.00268 -0.02178 1.02432 D9 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 3.10577 -0.00114 0.00748 -0.12011 -0.11293 2.99283 D11 -0.12158 0.00019 -0.02969 0.01097 -0.01892 -0.14050 D12 -1.11036 -0.00200 -0.02072 -0.11878 -0.13936 -1.24972 D13 1.94547 -0.00067 -0.05789 0.01230 -0.04535 1.90013 D14 1.00257 -0.00098 0.00935 -0.12863 -0.11929 0.88328 D15 -2.22478 0.00035 -0.02783 0.00245 -0.02527 -2.25005 D16 -2.98141 -0.00037 -0.00387 0.02824 0.02444 -2.95697 D17 1.17766 0.00145 0.02903 0.02748 0.05649 1.23415 D18 -0.91755 0.00014 0.00800 0.03300 0.04096 -0.87659 D19 -3.10577 0.00114 -0.00748 0.12011 0.11293 -2.99283 D20 0.12158 -0.00019 0.02969 -0.01097 0.01892 0.14050 D21 1.11036 0.00200 0.02072 0.11878 0.13936 1.24972 D22 -1.94547 0.00067 0.05789 -0.01230 0.04535 -1.90013 D23 -1.00257 0.00098 -0.00935 0.12863 0.11929 -0.88328 D24 2.22478 -0.00035 0.02783 -0.00245 0.02527 2.25005 D25 2.98141 0.00037 0.00387 -0.02824 -0.02444 2.95697 D26 -1.17766 -0.00145 -0.02903 -0.02748 -0.05649 -1.23415 D27 0.91755 -0.00014 -0.00800 -0.03300 -0.04096 0.87659 D28 3.08435 -0.00001 -0.02362 0.04586 0.02206 3.10640 D29 0.02471 -0.00120 0.01188 -0.07974 -0.06768 -0.04297 D30 -3.08435 0.00001 0.02362 -0.04586 -0.02206 -3.10640 D31 -0.02471 0.00120 -0.01188 0.07974 0.06768 0.04297 Item Value Threshold Converged? Maximum Force 0.030521 0.002500 NO RMS Force 0.006497 0.001667 NO Maximum Displacement 0.144954 0.010000 NO RMS Displacement 0.053515 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520095 0.000000 3 C 1.534294 2.525797 0.000000 4 C 2.525797 1.534294 3.893164 0.000000 5 O 1.423338 2.367137 2.382852 2.893832 0.000000 6 O 2.367137 1.423338 2.893832 2.382852 3.598301 7 O 2.357093 3.694160 1.351280 4.878500 2.857572 8 O 3.694160 2.357093 4.878500 1.351280 4.044197 9 O 2.465164 2.873334 1.206897 4.393120 3.296191 10 O 2.873334 2.465164 4.393120 1.206897 2.964246 11 H 1.098400 2.143054 2.171800 2.739611 2.099645 12 H 2.143054 1.098400 2.739611 2.171800 2.590211 13 H 1.949616 3.206148 2.612812 3.698192 0.969260 14 H 3.206148 1.949616 3.698192 2.612812 4.296448 15 H 3.196623 4.385501 1.869106 5.690384 3.691077 16 H 4.385501 3.196623 5.690384 1.869106 4.598424 6 7 8 9 10 6 O 0.000000 7 O 4.044197 0.000000 8 O 2.857572 6.007888 0.000000 9 O 2.964246 2.248036 5.115802 0.000000 10 O 3.296191 5.115802 2.248036 5.133759 0.000000 11 H 2.590211 2.566538 4.012986 3.199003 2.754622 12 H 2.099645 4.012986 2.566538 2.754622 3.199003 13 H 4.296448 2.593025 4.924289 3.676444 3.547752 14 H 0.969260 4.924289 2.593025 3.547752 3.676444 15 H 4.598424 0.978708 6.736851 2.270726 6.026376 16 H 3.691077 6.736851 0.978708 6.026376 2.270726 11 12 13 14 15 11 H 0.000000 12 H 3.047562 0.000000 13 H 2.285446 3.513630 0.000000 14 H 3.513630 2.285446 5.084298 0.000000 15 H 3.481809 4.562510 3.449813 5.414749 0.000000 16 H 4.562510 3.481809 5.414749 3.449813 7.522721 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758499 -0.046121 0.014979 2 6 0 -0.758499 0.046121 -0.014979 3 6 0 1.234497 -1.504437 0.043247 4 6 0 -1.234497 1.504437 -0.043247 5 8 0 1.189119 0.562978 1.227190 6 8 0 -1.189119 -0.562978 -1.227190 7 8 0 2.575383 -1.541661 -0.119836 8 8 0 -2.575383 1.541661 0.119836 9 8 0 0.562796 -2.498135 0.177343 10 8 0 -0.562796 2.498135 -0.177343 11 1 0 1.161521 0.464681 -0.869971 12 1 0 -1.161521 -0.464681 0.869971 13 1 0 2.152193 0.661678 1.180158 14 1 0 -2.152193 -0.661678 -1.180158 15 1 0 2.821029 -2.487166 -0.060264 16 1 0 -2.821029 2.487166 0.060264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5667810 0.8500790 0.7052067 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.9518254601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.362561411 A.U. after 13 cycles Convg = 0.5520D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006910797 RMS 0.001779385 Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.49D-01 RLast= 3.87D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.01157 0.01298 0.01320 0.01380 Eigenvalues --- 0.01981 0.02894 0.03985 0.04013 0.05162 Eigenvalues --- 0.05202 0.05948 0.06045 0.07987 0.08067 Eigenvalues --- 0.15902 0.16000 0.16000 0.17054 0.17324 Eigenvalues --- 0.17399 0.19327 0.19420 0.24108 0.24999 Eigenvalues --- 0.25000 0.26847 0.28794 0.34112 0.34283 Eigenvalues --- 0.35223 0.37777 0.41024 0.41235 0.51321 Eigenvalues --- 0.51346 0.56254 0.76753 0.82622 0.93404 Eigenvalues --- 0.94280 1.028771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.464 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88574 0.11426 Cosine: 0.979 > 0.970 Length: 1.021 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02581409 RMS(Int)= 0.00140263 Iteration 2 RMS(Cart)= 0.00158660 RMS(Int)= 0.00084461 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00084461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87256 0.00086 0.00020 0.00389 0.00410 2.87666 R2 2.89940 -0.00145 -0.00503 0.01356 0.00853 2.90792 R3 2.68972 0.00080 0.00148 -0.00395 -0.00247 2.68725 R4 2.07568 -0.00071 0.00057 -0.00432 -0.00374 2.07193 R5 2.89940 -0.00145 -0.00503 0.01356 0.00853 2.90792 R6 2.68972 0.00080 0.00148 -0.00395 -0.00247 2.68725 R7 2.07568 -0.00071 0.00057 -0.00432 -0.00374 2.07193 R8 2.55355 0.00691 -0.00696 0.03048 0.02351 2.57706 R9 2.28071 0.00105 0.00253 -0.00818 -0.00565 2.27505 R10 2.55355 0.00691 -0.00696 0.03048 0.02351 2.57706 R11 2.28071 0.00105 0.00253 -0.00818 -0.00565 2.27505 R12 1.83164 0.00052 0.00022 0.00046 0.00067 1.83231 R13 1.83164 0.00052 0.00022 0.00046 0.00067 1.83231 R14 1.84949 -0.00191 -0.00400 0.01078 0.00679 1.85628 R15 1.84949 -0.00191 -0.00400 0.01078 0.00679 1.85628 A1 1.94727 -0.00062 0.00209 -0.00693 -0.00484 1.94244 A2 1.86789 0.00009 0.00081 0.00266 0.00350 1.87139 A3 1.89871 0.00053 -0.00103 0.00419 0.00312 1.90183 A4 1.87255 0.00128 0.00134 0.00595 0.00732 1.87987 A5 1.92093 -0.00080 -0.00117 -0.00777 -0.00895 1.91198 A6 1.95643 -0.00048 -0.00199 0.00205 0.00006 1.95649 A7 1.94727 -0.00062 0.00209 -0.00693 -0.00484 1.94244 A8 1.86789 0.00009 0.00081 0.00266 0.00350 1.87139 A9 1.89871 0.00053 -0.00103 0.00419 0.00312 1.90183 A10 1.87255 0.00128 0.00134 0.00595 0.00732 1.87987 A11 1.92093 -0.00080 -0.00117 -0.00777 -0.00895 1.91198 A12 1.95643 -0.00048 -0.00199 0.00205 0.00006 1.95649 A13 1.90902 0.00049 0.00356 -0.00809 -0.00737 1.90165 A14 2.22933 -0.00164 -0.00301 0.00387 -0.00198 2.22736 A15 2.14480 0.00118 -0.00091 0.00519 0.00142 2.14622 A16 1.90902 0.00049 0.00356 -0.00809 -0.00737 1.90165 A17 2.22933 -0.00164 -0.00301 0.00387 -0.00198 2.22736 A18 2.14480 0.00118 -0.00091 0.00519 0.00142 2.14622 A19 1.87849 0.00015 -0.00160 0.00677 0.00517 1.88366 A20 1.87849 0.00015 -0.00160 0.00677 0.00517 1.88366 A21 1.84245 0.00297 0.00610 -0.00061 0.00549 1.84794 A22 1.84245 0.00297 0.00610 -0.00061 0.00549 1.84794 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D2 -1.09814 0.00126 0.00332 0.00498 0.00828 -1.08986 D3 1.01913 0.00104 0.00083 0.01136 0.01219 1.03132 D4 1.09814 -0.00126 -0.00332 -0.00498 -0.00828 1.08986 D5 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D6 -1.02432 -0.00022 -0.00249 0.00638 0.00391 -1.02041 D7 -1.01913 -0.00104 -0.00083 -0.01136 -0.01219 -1.03132 D8 1.02432 0.00022 0.00249 -0.00638 -0.00391 1.02041 D9 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 2.99283 0.00144 0.01290 0.01312 0.02596 3.01879 D11 -0.14050 -0.00254 0.00216 -0.11802 -0.11572 -0.25622 D12 -1.24972 0.00197 0.01592 0.01610 0.03191 -1.21781 D13 1.90013 -0.00200 0.00518 -0.11504 -0.10976 1.79036 D14 0.88328 0.00172 0.01363 0.01769 0.03119 0.91448 D15 -2.25005 -0.00225 0.00289 -0.11345 -0.11049 -2.36053 D16 -2.95697 0.00027 -0.00279 0.04120 0.03842 -2.91855 D17 1.23415 0.00027 -0.00645 0.04476 0.03830 1.27245 D18 -0.87659 0.00070 -0.00468 0.04921 0.04452 -0.83207 D19 -2.99283 -0.00144 -0.01290 -0.01312 -0.02596 -3.01879 D20 0.14050 0.00254 -0.00216 0.11802 0.11572 0.25622 D21 1.24972 -0.00197 -0.01592 -0.01610 -0.03191 1.21781 D22 -1.90013 0.00200 -0.00518 0.11504 0.10976 -1.79036 D23 -0.88328 -0.00172 -0.01363 -0.01769 -0.03119 -0.91448 D24 2.25005 0.00225 -0.00289 0.11345 0.11049 2.36053 D25 2.95697 -0.00027 0.00279 -0.04120 -0.03842 2.91855 D26 -1.23415 -0.00027 0.00645 -0.04476 -0.03830 -1.27245 D27 0.87659 -0.00070 0.00468 -0.04921 -0.04452 0.83207 D28 3.10640 -0.00216 -0.00252 -0.07793 -0.08042 3.02598 D29 -0.04297 0.00156 0.00773 0.04558 0.05329 0.01032 D30 -3.10640 0.00216 0.00252 0.07793 0.08042 -3.02598 D31 0.04297 -0.00156 -0.00773 -0.04558 -0.05329 -0.01032 Item Value Threshold Converged? Maximum Force 0.006911 0.002500 NO RMS Force 0.001779 0.001667 NO Maximum Displacement 0.087101 0.010000 NO RMS Displacement 0.025670 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522262 0.000000 3 C 1.538807 2.527154 0.000000 4 C 2.527154 1.538807 3.897638 0.000000 5 O 1.422032 2.370938 2.391931 2.891253 0.000000 6 O 2.370938 1.422032 2.891253 2.391931 3.601356 7 O 2.364547 3.705475 1.363722 4.888665 2.849516 8 O 3.705475 2.364547 4.888665 1.363722 4.065480 9 O 2.465549 2.879790 1.203907 4.399986 3.260491 10 O 2.879790 2.465549 4.399986 1.203907 3.011239 11 H 1.096419 2.145781 2.167746 2.746733 2.097002 12 H 2.145781 1.096419 2.746733 2.167746 2.595252 13 H 1.952205 3.208679 2.644733 3.680932 0.969616 14 H 3.208679 1.952205 3.680932 2.644733 4.300327 15 H 3.207721 4.404767 1.886188 5.707091 3.664961 16 H 4.404767 3.207721 5.707091 1.886188 4.646046 6 7 8 9 10 6 O 0.000000 7 O 4.065480 0.000000 8 O 2.849516 6.027104 0.000000 9 O 3.011239 2.257437 5.126446 0.000000 10 O 3.260491 5.126446 2.257437 5.140716 0.000000 11 H 2.595252 2.573131 4.023662 3.216949 2.740910 12 H 2.097002 4.023662 2.573131 2.740910 3.216949 13 H 4.300327 2.604448 4.932335 3.667641 3.565105 14 H 0.969616 4.932335 2.604448 3.565105 3.667641 15 H 4.646046 0.982299 6.762461 2.288596 6.042236 16 H 3.664961 6.762461 0.982299 6.042236 2.288596 11 12 13 14 15 11 H 0.000000 12 H 3.048892 0.000000 13 H 2.273861 3.524984 0.000000 14 H 3.524984 2.273861 5.088828 0.000000 15 H 3.503862 4.572048 3.443372 5.442800 0.000000 16 H 4.572048 3.503862 5.442800 3.443372 7.554178 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759480 -0.048348 0.013181 2 6 0 -0.759480 0.048348 -0.013181 3 6 0 1.226446 -1.514503 -0.002845 4 6 0 -1.226446 1.514503 0.002845 5 8 0 1.197151 0.531675 1.235553 6 8 0 -1.197151 -0.531675 -1.235553 7 8 0 2.583249 -1.545870 -0.136411 8 8 0 -2.583249 1.545870 0.136411 9 8 0 0.566180 -2.498398 0.210208 10 8 0 -0.566180 2.498398 -0.210208 11 1 0 1.165125 0.475441 -0.860451 12 1 0 -1.165125 -0.475441 0.860451 13 1 0 2.156226 0.661922 1.177536 14 1 0 -2.156226 -0.661922 -1.177536 15 1 0 2.841786 -2.487883 -0.033063 16 1 0 -2.841786 2.487883 0.033063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5676234 0.8425518 0.7042461 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 567.8246902637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.363202476 A.U. after 12 cycles Convg = 0.7133D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005513076 RMS 0.001553838 Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.53D-01 RLast= 3.34D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00930 0.01298 0.01321 0.01380 Eigenvalues --- 0.02038 0.03966 0.04013 0.04523 0.05201 Eigenvalues --- 0.05445 0.05907 0.06050 0.07960 0.08094 Eigenvalues --- 0.16000 0.16000 0.16056 0.17203 0.17304 Eigenvalues --- 0.17398 0.19323 0.19488 0.24866 0.25000 Eigenvalues --- 0.25094 0.26803 0.28438 0.34283 0.34419 Eigenvalues --- 0.36400 0.37777 0.41024 0.41223 0.51321 Eigenvalues --- 0.51348 0.56840 0.76753 0.82113 0.93404 Eigenvalues --- 0.94280 1.029091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.443 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01803738 RMS(Int)= 0.00024176 Iteration 2 RMS(Cart)= 0.00037928 RMS(Int)= 0.00012303 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87666 -0.00128 0.00000 -0.00359 -0.00359 2.87307 R2 2.90792 -0.00297 0.00000 -0.00746 -0.00746 2.90047 R3 2.68725 -0.00117 0.00000 -0.00059 -0.00059 2.68666 R4 2.07193 0.00047 0.00000 0.00119 0.00119 2.07312 R5 2.90792 -0.00297 0.00000 -0.00746 -0.00746 2.90047 R6 2.68725 -0.00117 0.00000 -0.00059 -0.00059 2.68666 R7 2.07193 0.00047 0.00000 0.00119 0.00119 2.07312 R8 2.57706 -0.00179 0.00000 -0.00428 -0.00428 2.57279 R9 2.27505 0.00404 0.00000 0.00409 0.00409 2.27915 R10 2.57706 -0.00179 0.00000 -0.00428 -0.00428 2.57279 R11 2.27505 0.00404 0.00000 0.00409 0.00409 2.27915 R12 1.83231 -0.00004 0.00000 0.00002 0.00002 1.83233 R13 1.83231 -0.00004 0.00000 0.00002 0.00002 1.83233 R14 1.85628 -0.00551 0.00000 -0.00668 -0.00668 1.84959 R15 1.85628 -0.00551 0.00000 -0.00668 -0.00668 1.84959 A1 1.94244 -0.00008 0.00000 -0.00035 -0.00035 1.94209 A2 1.87139 0.00019 0.00000 0.00036 0.00036 1.87175 A3 1.90183 -0.00021 0.00000 -0.00175 -0.00175 1.90009 A4 1.87987 -0.00019 0.00000 0.00105 0.00105 1.88092 A5 1.91198 0.00038 0.00000 0.00162 0.00162 1.91360 A6 1.95649 -0.00009 0.00000 -0.00095 -0.00095 1.95554 A7 1.94244 -0.00008 0.00000 -0.00035 -0.00035 1.94209 A8 1.87139 0.00019 0.00000 0.00036 0.00036 1.87175 A9 1.90183 -0.00021 0.00000 -0.00175 -0.00175 1.90009 A10 1.87987 -0.00019 0.00000 0.00105 0.00105 1.88092 A11 1.91198 0.00038 0.00000 0.00162 0.00162 1.91360 A12 1.95649 -0.00009 0.00000 -0.00095 -0.00095 1.95554 A13 1.90165 0.00109 0.00000 0.00473 0.00432 1.90598 A14 2.22736 -0.00119 0.00000 -0.00289 -0.00330 2.22406 A15 2.14622 0.00043 0.00000 0.00437 0.00397 2.15019 A16 1.90165 0.00109 0.00000 0.00473 0.00432 1.90598 A17 2.22736 -0.00119 0.00000 -0.00289 -0.00330 2.22406 A18 2.14622 0.00043 0.00000 0.00437 0.00397 2.15019 A19 1.88366 -0.00086 0.00000 -0.00417 -0.00417 1.87949 A20 1.88366 -0.00086 0.00000 -0.00417 -0.00417 1.87949 A21 1.84794 0.00113 0.00000 0.00626 0.00626 1.85420 A22 1.84794 0.00113 0.00000 0.00626 0.00626 1.85420 D1 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.08986 -0.00017 0.00000 0.00129 0.00129 -1.08857 D3 1.03132 -0.00029 0.00000 -0.00064 -0.00064 1.03068 D4 1.08986 0.00017 0.00000 -0.00129 -0.00129 1.08857 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02041 -0.00012 0.00000 -0.00194 -0.00194 -1.02235 D7 -1.03132 0.00029 0.00000 0.00064 0.00064 -1.03068 D8 1.02041 0.00012 0.00000 0.00194 0.00194 1.02235 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.01879 -0.00181 0.00000 -0.04028 -0.04025 2.97854 D11 -0.25622 0.00098 0.00000 0.01192 0.01190 -0.24433 D12 -1.21781 -0.00175 0.00000 -0.03940 -0.03938 -1.25719 D13 1.79036 0.00104 0.00000 0.01280 0.01277 1.80314 D14 0.91448 -0.00174 0.00000 -0.03894 -0.03891 0.87556 D15 -2.36053 0.00104 0.00000 0.01326 0.01323 -2.34730 D16 -2.91855 0.00029 0.00000 0.01363 0.01363 -2.90492 D17 1.27245 0.00039 0.00000 0.01328 0.01328 1.28573 D18 -0.83207 0.00010 0.00000 0.01116 0.01116 -0.82091 D19 -3.01879 0.00181 0.00000 0.04028 0.04025 -2.97854 D20 0.25622 -0.00098 0.00000 -0.01192 -0.01190 0.24433 D21 1.21781 0.00175 0.00000 0.03940 0.03938 1.25719 D22 -1.79036 -0.00104 0.00000 -0.01280 -0.01277 -1.80314 D23 -0.91448 0.00174 0.00000 0.03894 0.03891 -0.87556 D24 2.36053 -0.00104 0.00000 -0.01326 -0.01323 2.34730 D25 2.91855 -0.00029 0.00000 -0.01363 -0.01363 2.90492 D26 -1.27245 -0.00039 0.00000 -0.01328 -0.01328 -1.28573 D27 0.83207 -0.00010 0.00000 -0.01116 -0.01116 0.82091 D28 3.02598 0.00121 0.00000 0.02458 0.02469 3.05068 D29 0.01032 -0.00126 0.00000 -0.02401 -0.02412 -0.01380 D30 -3.02598 -0.00121 0.00000 -0.02458 -0.02469 -3.05068 D31 -0.01032 0.00126 0.00000 0.02401 0.02412 0.01380 Item Value Threshold Converged? Maximum Force 0.005513 0.002500 NO RMS Force 0.001554 0.001667 YES Maximum Displacement 0.052393 0.010000 NO RMS Displacement 0.018121 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520363 0.000000 3 C 1.534860 2.522026 0.000000 4 C 2.522026 1.534860 3.888614 0.000000 5 O 1.421719 2.369448 2.389343 2.886437 0.000000 6 O 2.369448 1.421719 2.886437 2.389343 3.599950 7 O 2.363073 3.698343 1.361460 4.879876 2.872613 8 O 3.698343 2.363073 4.879876 1.361460 4.041536 9 O 2.461829 2.870700 1.206073 4.387689 3.262973 10 O 2.870700 2.461829 4.387689 1.206073 2.996430 11 H 1.097047 2.143298 2.165930 2.740602 2.096560 12 H 2.143298 1.097047 2.740602 2.165930 2.593404 13 H 1.949131 3.203999 2.646376 3.669649 0.969629 14 H 3.203999 1.949131 3.669649 2.646376 4.295184 15 H 3.205711 4.398377 1.885945 5.698283 3.689292 16 H 4.398377 3.205711 5.698283 1.885945 4.619037 6 7 8 9 10 6 O 0.000000 7 O 4.041536 0.000000 8 O 2.872613 6.017658 0.000000 9 O 2.996430 2.259700 5.113279 0.000000 10 O 3.262973 5.113279 2.259700 5.127527 0.000000 11 H 2.593404 2.558904 4.024873 3.213037 2.731967 12 H 2.096560 4.024873 2.558904 2.731967 3.213037 13 H 4.295184 2.636544 4.905477 3.677176 3.540214 14 H 0.969629 4.905477 2.636544 3.540214 3.677176 15 H 4.619037 0.978763 6.753864 2.296585 6.028102 16 H 3.689292 6.753864 0.978763 6.028102 2.296585 11 12 13 14 15 11 H 0.000000 12 H 3.046798 0.000000 13 H 2.266171 3.523482 0.000000 14 H 3.523482 2.266171 5.081136 0.000000 15 H 3.487027 4.576973 3.476505 5.411971 0.000000 16 H 4.576973 3.487027 5.411971 3.476505 7.545403 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758379 -0.047773 0.021321 2 6 0 -0.758379 0.047773 -0.021321 3 6 0 1.224511 -1.510139 0.019593 4 6 0 -1.224511 1.510139 -0.019593 5 8 0 1.183607 0.541711 1.243195 6 8 0 -1.183607 -0.541711 -1.243195 7 8 0 2.574691 -1.549606 -0.150785 8 8 0 -2.574691 1.549606 0.150785 9 8 0 0.555459 -2.493006 0.221963 10 8 0 -0.555459 2.493006 -0.221963 11 1 0 1.171270 0.471894 -0.852166 12 1 0 -1.171270 -0.471894 0.852166 13 1 0 2.141311 0.681743 1.185115 14 1 0 -2.141311 -0.681743 -1.185115 15 1 0 2.834568 -2.488937 -0.060788 16 1 0 -2.834568 2.488937 0.060788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5590023 0.8455907 0.7079884 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.2820460161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.363729917 A.U. after 11 cycles Convg = 0.8396D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002395551 RMS 0.000602956 Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.19D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00660 0.01298 0.01322 0.01380 Eigenvalues --- 0.02008 0.03973 0.04013 0.04659 0.05207 Eigenvalues --- 0.05341 0.05904 0.06117 0.07952 0.08080 Eigenvalues --- 0.16000 0.16000 0.16157 0.16801 0.17304 Eigenvalues --- 0.17382 0.19398 0.19498 0.23648 0.24950 Eigenvalues --- 0.25000 0.26825 0.29197 0.34283 0.34305 Eigenvalues --- 0.35246 0.37777 0.41024 0.41619 0.51321 Eigenvalues --- 0.51351 0.57885 0.76753 0.78939 0.93404 Eigenvalues --- 0.94280 1.037391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.06254 -0.66217 -0.30773 -0.10850 -0.02181 DIIS coeff's: 0.03768 Cosine: 0.548 > 0.500 Length: 2.439 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03806559 RMS(Int)= 0.00082457 Iteration 2 RMS(Cart)= 0.00094297 RMS(Int)= 0.00018649 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00018649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87307 0.00016 -0.00044 0.00054 0.00010 2.87317 R2 2.90047 -0.00145 -0.00334 -0.00273 -0.00607 2.89439 R3 2.68666 0.00022 -0.00295 0.00286 -0.00008 2.68658 R4 2.07312 0.00005 -0.00107 0.00084 -0.00023 2.07289 R5 2.90047 -0.00145 -0.00334 -0.00273 -0.00607 2.89439 R6 2.68666 0.00022 -0.00295 0.00286 -0.00008 2.68658 R7 2.07312 0.00005 -0.00107 0.00084 -0.00023 2.07289 R8 2.57279 -0.00120 0.00520 -0.00104 0.00417 2.57695 R9 2.27915 0.00076 -0.00019 0.00128 0.00108 2.28023 R10 2.57279 -0.00120 0.00520 -0.00104 0.00417 2.57695 R11 2.27915 0.00076 -0.00019 0.00128 0.00108 2.28023 R12 1.83233 -0.00001 0.00066 -0.00072 -0.00006 1.83228 R13 1.83233 -0.00001 0.00066 -0.00072 -0.00006 1.83228 R14 1.84959 -0.00240 -0.00577 0.00035 -0.00543 1.84417 R15 1.84959 -0.00240 -0.00577 0.00035 -0.00543 1.84417 A1 1.94209 0.00003 -0.00252 0.00049 -0.00201 1.94008 A2 1.87175 0.00012 0.00164 -0.00008 0.00159 1.87334 A3 1.90009 -0.00005 0.00011 -0.00087 -0.00079 1.89930 A4 1.88092 -0.00004 0.00282 -0.00101 0.00189 1.88281 A5 1.91360 0.00007 -0.00166 0.00308 0.00144 1.91503 A6 1.95554 -0.00011 -0.00050 -0.00168 -0.00217 1.95337 A7 1.94209 0.00003 -0.00252 0.00049 -0.00201 1.94008 A8 1.87175 0.00012 0.00164 -0.00008 0.00159 1.87334 A9 1.90009 -0.00005 0.00011 -0.00087 -0.00079 1.89930 A10 1.88092 -0.00004 0.00282 -0.00101 0.00189 1.88281 A11 1.91360 0.00007 -0.00166 0.00308 0.00144 1.91503 A12 1.95554 -0.00011 -0.00050 -0.00168 -0.00217 1.95337 A13 1.90598 0.00090 0.00294 0.00184 0.00416 1.91014 A14 2.22406 -0.00057 -0.00259 -0.00268 -0.00589 2.21817 A15 2.15019 -0.00031 0.00213 0.00070 0.00221 2.15240 A16 1.90598 0.00090 0.00294 0.00184 0.00416 1.91014 A17 2.22406 -0.00057 -0.00259 -0.00268 -0.00589 2.21817 A18 2.15019 -0.00031 0.00213 0.00070 0.00221 2.15240 A19 1.87949 0.00012 -0.00135 0.00373 0.00238 1.88187 A20 1.87949 0.00012 -0.00135 0.00373 0.00238 1.88187 A21 1.85420 0.00044 0.00850 -0.00386 0.00464 1.85884 A22 1.85420 0.00044 0.00850 -0.00386 0.00464 1.85884 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.08857 0.00003 0.00317 -0.00100 0.00213 -1.08644 D3 1.03068 -0.00006 0.00358 -0.00357 0.00000 1.03068 D4 1.08857 -0.00003 -0.00317 0.00100 -0.00213 1.08644 D5 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D6 -1.02235 -0.00010 0.00041 -0.00257 -0.00213 -1.02447 D7 -1.03068 0.00006 -0.00358 0.00357 -0.00000 -1.03068 D8 1.02235 0.00010 -0.00041 0.00257 0.00213 1.02447 D9 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D10 2.97854 -0.00046 -0.04325 -0.02549 -0.06871 2.90982 D11 -0.24433 -0.00023 -0.03431 -0.02741 -0.06171 -0.30604 D12 -1.25719 -0.00032 -0.04086 -0.02592 -0.06678 -1.32396 D13 1.80314 -0.00010 -0.03192 -0.02784 -0.05977 1.74336 D14 0.87556 -0.00045 -0.04061 -0.02675 -0.06738 0.80818 D15 -2.34730 -0.00022 -0.03168 -0.02867 -0.06037 -2.40768 D16 -2.90492 0.00035 0.03251 0.03557 0.06809 -2.83683 D17 1.28573 0.00028 0.03300 0.03559 0.06857 1.35429 D18 -0.82091 0.00030 0.03339 0.03347 0.06687 -0.75405 D19 -2.97854 0.00046 0.04325 0.02549 0.06871 -2.90982 D20 0.24433 0.00023 0.03431 0.02741 0.06171 0.30604 D21 1.25719 0.00032 0.04086 0.02592 0.06678 1.32396 D22 -1.80314 0.00010 0.03192 0.02784 0.05977 -1.74336 D23 -0.87556 0.00045 0.04061 0.02675 0.06738 -0.80818 D24 2.34730 0.00022 0.03168 0.02867 0.06037 2.40768 D25 2.90492 -0.00035 -0.03251 -0.03557 -0.06809 2.83683 D26 -1.28573 -0.00028 -0.03300 -0.03559 -0.06857 -1.35429 D27 0.82091 -0.00030 -0.03339 -0.03347 -0.06687 0.75405 D28 3.05068 0.00006 -0.00292 -0.00047 -0.00333 3.04735 D29 -0.01380 -0.00014 -0.01104 0.00154 -0.00956 -0.02336 D30 -3.05068 -0.00006 0.00292 0.00047 0.00333 -3.04735 D31 0.01380 0.00014 0.01104 -0.00154 0.00956 0.02336 Item Value Threshold Converged? Maximum Force 0.002396 0.002500 YES RMS Force 0.000603 0.001667 YES Maximum Displacement 0.104520 0.010000 NO RMS Displacement 0.038340 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520414 0.000000 3 C 1.531646 2.517674 0.000000 4 C 2.517674 1.531646 3.880410 0.000000 5 O 1.421676 2.370844 2.388306 2.882884 0.000000 6 O 2.370844 1.421676 2.882884 2.388306 3.601731 7 O 2.365589 3.692704 1.363665 4.872930 2.915487 8 O 3.692704 2.365589 4.872930 1.363665 4.007794 9 O 2.455838 2.867038 1.206645 4.378129 3.235991 10 O 2.867038 2.455838 4.378129 1.206645 3.018246 11 H 1.096927 2.142671 2.164067 2.735702 2.094930 12 H 2.142671 1.096927 2.735702 2.164067 2.595373 13 H 1.950673 3.198385 2.681223 3.635767 0.969598 14 H 3.198385 1.950673 3.635767 2.681223 4.292444 15 H 3.205929 4.393916 1.888926 5.691168 3.718926 16 H 4.393916 3.205929 5.691168 1.888926 4.591783 6 7 8 9 10 6 O 0.000000 7 O 4.007794 0.000000 8 O 2.915487 6.012693 0.000000 9 O 3.018246 2.263511 5.103721 0.000000 10 O 3.235991 5.103721 2.263511 5.117659 0.000000 11 H 2.595373 2.536695 4.034833 3.222292 2.711182 12 H 2.094930 4.034833 2.536695 2.711182 3.222292 13 H 4.292444 2.726248 4.850029 3.692920 3.512338 14 H 0.969598 4.850029 2.726248 3.512338 3.692920 15 H 4.591783 0.975891 6.749261 2.305035 6.017531 16 H 3.718926 6.749261 0.975891 6.017531 2.305035 11 12 13 14 15 11 H 0.000000 12 H 3.045803 0.000000 13 H 2.246406 3.531442 0.000000 14 H 3.531442 2.246406 5.075227 0.000000 15 H 3.469347 4.585928 3.556216 5.353591 0.000000 16 H 4.585928 3.469347 5.353591 3.556216 7.540377 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757793 -0.048848 0.035750 2 6 0 -0.757793 0.048848 -0.035750 3 6 0 1.218277 -1.509634 0.034690 4 6 0 -1.218277 1.509634 -0.034690 5 8 0 1.162305 0.535369 1.267101 6 8 0 -1.162305 -0.535369 -1.267101 7 8 0 2.561060 -1.562118 -0.197171 8 8 0 -2.561060 1.562118 0.197171 9 8 0 0.548892 -2.483837 0.277273 10 8 0 -0.548892 2.483837 -0.277273 11 1 0 1.187297 0.475316 -0.826819 12 1 0 -1.187297 -0.475316 0.826819 13 1 0 2.109796 0.731746 1.205317 14 1 0 -2.109796 -0.731746 -1.205317 15 1 0 2.822390 -2.497586 -0.102465 16 1 0 -2.822390 2.497586 0.102465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5462447 0.8428331 0.7142099 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.1763167037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.364049818 A.U. after 12 cycles Convg = 0.5813D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003603901 RMS 0.000687284 Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.56D+00 RLast= 2.79D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00181 0.00230 0.01298 0.01336 0.01380 Eigenvalues --- 0.02011 0.03979 0.04013 0.04695 0.05219 Eigenvalues --- 0.05336 0.05897 0.06050 0.07941 0.08054 Eigenvalues --- 0.16000 0.16000 0.16156 0.17295 0.17469 Eigenvalues --- 0.17532 0.19506 0.19516 0.22564 0.24958 Eigenvalues --- 0.25000 0.27008 0.29736 0.34283 0.34519 Eigenvalues --- 0.34978 0.37777 0.41024 0.42257 0.51321 Eigenvalues --- 0.51362 0.58655 0.76753 0.93404 0.94280 Eigenvalues --- 0.94307 1.109801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.635 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.57501 -2.13832 0.39598 0.16733 Cosine: 0.748 > 0.710 Length: 1.458 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07147388 RMS(Int)= 0.00306663 Iteration 2 RMS(Cart)= 0.00331748 RMS(Int)= 0.00010759 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00010748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010748 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87317 -0.00005 0.00149 -0.00364 -0.00215 2.87101 R2 2.89439 -0.00021 -0.00679 -0.00154 -0.00833 2.88606 R3 2.68658 0.00071 0.00062 0.00192 0.00254 2.68911 R4 2.07289 -0.00019 -0.00040 -0.00140 -0.00180 2.07109 R5 2.89439 -0.00021 -0.00679 -0.00154 -0.00833 2.88606 R6 2.68658 0.00071 0.00062 0.00192 0.00254 2.68911 R7 2.07289 -0.00019 -0.00040 -0.00140 -0.00180 2.07109 R8 2.57695 -0.00360 0.00504 -0.00622 -0.00118 2.57577 R9 2.28023 0.00003 0.00034 0.00214 0.00249 2.28271 R10 2.57695 -0.00360 0.00504 -0.00622 -0.00118 2.57577 R11 2.28023 0.00003 0.00034 0.00214 0.00249 2.28271 R12 1.83228 -0.00023 -0.00022 -0.00076 -0.00098 1.83130 R13 1.83228 -0.00023 -0.00022 -0.00076 -0.00098 1.83130 R14 1.84417 0.00016 -0.00592 -0.00031 -0.00623 1.83794 R15 1.84417 0.00016 -0.00592 -0.00031 -0.00623 1.83794 A1 1.94008 0.00002 -0.00217 -0.00218 -0.00434 1.93573 A2 1.87334 -0.00014 0.00172 -0.00317 -0.00145 1.87189 A3 1.89930 0.00005 -0.00078 0.00111 0.00034 1.89963 A4 1.88281 0.00003 0.00117 0.00179 0.00295 1.88577 A5 1.91503 0.00004 0.00285 0.00195 0.00481 1.91984 A6 1.95337 0.00000 -0.00289 0.00034 -0.00257 1.95080 A7 1.94008 0.00002 -0.00217 -0.00218 -0.00434 1.93573 A8 1.87334 -0.00014 0.00172 -0.00317 -0.00145 1.87189 A9 1.89930 0.00005 -0.00078 0.00111 0.00034 1.89963 A10 1.88281 0.00003 0.00117 0.00179 0.00295 1.88577 A11 1.91503 0.00004 0.00285 0.00195 0.00481 1.91984 A12 1.95337 0.00000 -0.00289 0.00034 -0.00257 1.95080 A13 1.91014 0.00097 0.00535 0.00655 0.01226 1.92240 A14 2.21817 -0.00015 -0.00709 -0.00446 -0.01119 2.20698 A15 2.15240 -0.00083 0.00101 -0.00245 -0.00108 2.15132 A16 1.91014 0.00097 0.00535 0.00655 0.01226 1.92240 A17 2.21817 -0.00015 -0.00709 -0.00446 -0.01119 2.20698 A18 2.15240 -0.00083 0.00101 -0.00245 -0.00108 2.15132 A19 1.88187 0.00001 0.00523 -0.00386 0.00138 1.88325 A20 1.88187 0.00001 0.00523 -0.00386 0.00138 1.88325 A21 1.85884 -0.00038 0.00286 -0.00011 0.00275 1.86159 A22 1.85884 -0.00038 0.00286 -0.00011 0.00275 1.86159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08644 -0.00004 0.00124 -0.00096 0.00028 -1.08616 D3 1.03068 -0.00009 -0.00168 -0.00178 -0.00346 1.02722 D4 1.08644 0.00004 -0.00124 0.00096 -0.00028 1.08616 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -1.02447 -0.00005 -0.00291 -0.00083 -0.00374 -1.02821 D7 -1.03068 0.00009 0.00168 0.00178 0.00346 -1.02722 D8 1.02447 0.00005 0.00291 0.00083 0.00374 1.02821 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 2.90982 0.00001 -0.08989 -0.02282 -0.11271 2.79712 D11 -0.30604 -0.00020 -0.08453 -0.02816 -0.11270 -0.41874 D12 -1.32396 -0.00014 -0.08833 -0.02681 -0.11514 -1.43911 D13 1.74336 -0.00034 -0.08297 -0.03215 -0.11514 1.62823 D14 0.80818 -0.00009 -0.08942 -0.02409 -0.11349 0.69469 D15 -2.40768 -0.00030 -0.08406 -0.02943 -0.11349 -2.52116 D16 -2.83683 0.00030 0.09313 0.04613 0.13925 -2.69758 D17 1.35429 0.00034 0.09410 0.04949 0.14359 1.49788 D18 -0.75405 0.00027 0.09158 0.04567 0.13725 -0.61679 D19 -2.90982 -0.00001 0.08989 0.02282 0.11271 -2.79712 D20 0.30604 0.00020 0.08453 0.02816 0.11270 0.41874 D21 1.32396 0.00014 0.08833 0.02681 0.11514 1.43911 D22 -1.74336 0.00034 0.08297 0.03215 0.11514 -1.62823 D23 -0.80818 0.00009 0.08942 0.02409 0.11349 -0.69469 D24 2.40768 0.00030 0.08406 0.02943 0.11349 2.52116 D25 2.83683 -0.00030 -0.09313 -0.04613 -0.13925 2.69758 D26 -1.35429 -0.00034 -0.09410 -0.04949 -0.14359 -1.49788 D27 0.75405 -0.00027 -0.09158 -0.04567 -0.13725 0.61679 D28 3.04735 -0.00000 -0.00570 0.00047 -0.00523 3.04212 D29 -0.02336 0.00017 -0.01038 0.00570 -0.00469 -0.02804 D30 -3.04735 0.00000 0.00570 -0.00047 0.00523 -3.04212 D31 0.02336 -0.00017 0.01038 -0.00570 0.00469 0.02804 Item Value Threshold Converged? Maximum Force 0.003604 0.002500 NO RMS Force 0.000687 0.001667 YES Maximum Displacement 0.197594 0.010000 NO RMS Displacement 0.072380 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519275 0.000000 3 C 1.527239 2.509349 0.000000 4 C 2.509349 1.527239 3.866574 0.000000 5 O 1.423018 2.369705 2.388296 2.873608 0.000000 6 O 2.369705 1.423018 2.873608 2.388296 3.601773 7 O 2.371546 3.676482 1.363040 4.858392 2.992478 8 O 3.676482 2.371546 4.858392 1.363040 3.939304 9 O 2.446175 2.864738 1.207961 4.364908 3.184172 10 O 2.864738 2.446175 4.364908 1.207961 3.063304 11 H 1.095973 2.141217 2.162984 2.725540 2.093589 12 H 2.141217 1.095973 2.725540 2.162984 2.595214 13 H 1.952409 3.176060 2.752755 3.555657 0.969081 14 H 3.176060 1.952409 3.555657 2.752755 4.276964 15 H 3.206620 4.376960 1.887854 5.674266 3.773251 16 H 4.376960 3.206620 5.674266 1.887854 4.531562 6 7 8 9 10 6 O 0.000000 7 O 3.939304 0.000000 8 O 2.992478 5.997775 0.000000 9 O 3.063304 2.263431 5.089197 0.000000 10 O 3.184172 5.089197 2.263431 5.106152 0.000000 11 H 2.595214 2.509429 4.039961 3.239783 2.678073 12 H 2.093589 4.039961 2.509429 2.678073 3.239783 13 H 4.276964 2.901669 4.723571 3.724468 3.451071 14 H 0.969081 4.723571 2.901669 3.451071 3.724468 15 H 4.531562 0.972594 6.732518 2.305900 6.000442 16 H 3.773251 6.732518 0.972594 6.000442 2.305900 11 12 13 14 15 11 H 0.000000 12 H 3.043639 0.000000 13 H 2.209296 3.534974 0.000000 14 H 3.534974 2.209296 5.048793 0.000000 15 H 3.448618 4.585302 3.719295 5.215179 0.000000 16 H 4.585302 3.448618 5.215179 3.719295 7.521448 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755810 -0.049205 0.058139 2 6 0 -0.755810 0.049205 -0.058139 3 6 0 1.208994 -1.507652 0.054010 4 6 0 -1.208994 1.507652 -0.054010 5 8 0 1.120944 0.522340 1.309136 6 8 0 -1.120944 -0.522340 -1.309136 7 8 0 2.528524 -1.588275 -0.277983 8 8 0 -2.528524 1.588275 0.277983 9 8 0 0.546114 -2.466064 0.372139 10 8 0 -0.546114 2.466064 -0.372139 11 1 0 1.211099 0.487147 -0.782215 12 1 0 -1.211099 -0.487147 0.782215 13 1 0 2.034972 0.836308 1.237762 14 1 0 -2.034972 -0.836308 -1.237762 15 1 0 2.785163 -2.520875 -0.176339 16 1 0 -2.785163 2.520875 0.176339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5296990 0.8373435 0.7263953 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.2743317040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.364405218 A.U. after 12 cycles Convg = 0.7439D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004679758 RMS 0.001069166 Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 5.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00230 0.01298 0.01338 0.01380 Eigenvalues --- 0.02018 0.03978 0.04013 0.04710 0.05231 Eigenvalues --- 0.05366 0.05925 0.06077 0.07914 0.08044 Eigenvalues --- 0.16000 0.16000 0.16215 0.17240 0.17440 Eigenvalues --- 0.17777 0.19519 0.19581 0.21987 0.24959 Eigenvalues --- 0.25000 0.27094 0.29499 0.34283 0.34492 Eigenvalues --- 0.35493 0.37777 0.41024 0.42329 0.51321 Eigenvalues --- 0.51369 0.56586 0.76753 0.93404 0.94280 Eigenvalues --- 0.96238 1.099471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.75165 -1.34916 0.69527 -0.09776 Cosine: 0.981 > 0.710 Length: 1.167 GDIIS step was calculated using 4 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05190843 RMS(Int)= 0.00183054 Iteration 2 RMS(Cart)= 0.00185226 RMS(Int)= 0.00001669 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00001662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87101 0.00061 -0.00203 0.00446 0.00243 2.87344 R2 2.88606 0.00148 -0.00336 0.00241 -0.00095 2.88511 R3 2.68911 0.00119 0.00190 0.00350 0.00540 2.69451 R4 2.07109 -0.00027 -0.00110 -0.00088 -0.00198 2.06911 R5 2.88606 0.00148 -0.00336 0.00241 -0.00095 2.88511 R6 2.68911 0.00119 0.00190 0.00350 0.00540 2.69451 R7 2.07109 -0.00027 -0.00110 -0.00088 -0.00198 2.06911 R8 2.57577 -0.00468 -0.00380 -0.00439 -0.00819 2.56758 R9 2.28271 -0.00064 0.00162 0.00007 0.00169 2.28441 R10 2.57577 -0.00468 -0.00380 -0.00439 -0.00819 2.56758 R11 2.28271 -0.00064 0.00162 0.00007 0.00169 2.28441 R12 1.83130 -0.00014 -0.00070 0.00006 -0.00064 1.83066 R13 1.83130 -0.00014 -0.00070 0.00006 -0.00064 1.83066 R14 1.83794 0.00325 -0.00209 0.00280 0.00071 1.83864 R15 1.83794 0.00325 -0.00209 0.00280 0.00071 1.83864 A1 1.93573 -0.00023 -0.00209 -0.00292 -0.00501 1.93072 A2 1.87189 0.00030 -0.00201 0.00557 0.00356 1.87546 A3 1.89963 0.00001 0.00056 -0.00044 0.00012 1.89975 A4 1.88577 -0.00015 0.00119 -0.00040 0.00078 1.88655 A5 1.91984 0.00008 0.00291 -0.00130 0.00161 1.92145 A6 1.95080 -0.00002 -0.00072 -0.00042 -0.00115 1.94965 A7 1.93573 -0.00023 -0.00209 -0.00292 -0.00501 1.93072 A8 1.87189 0.00030 -0.00201 0.00557 0.00356 1.87546 A9 1.89963 0.00001 0.00056 -0.00044 0.00012 1.89975 A10 1.88577 -0.00015 0.00119 -0.00040 0.00078 1.88655 A11 1.91984 0.00008 0.00291 -0.00130 0.00161 1.92145 A12 1.95080 -0.00002 -0.00072 -0.00042 -0.00115 1.94965 A13 1.92240 0.00044 0.00715 0.00322 0.01033 1.93273 A14 2.20698 -0.00001 -0.00521 -0.00359 -0.00885 2.19813 A15 2.15132 -0.00044 -0.00175 0.00064 -0.00115 2.15016 A16 1.92240 0.00044 0.00715 0.00322 0.01033 1.93273 A17 2.20698 -0.00001 -0.00521 -0.00359 -0.00885 2.19813 A18 2.15132 -0.00044 -0.00175 0.00064 -0.00115 2.15016 A19 1.88325 0.00047 -0.00079 0.00574 0.00494 1.88819 A20 1.88325 0.00047 -0.00079 0.00574 0.00494 1.88819 A21 1.86159 -0.00096 -0.00010 -0.00261 -0.00271 1.85888 A22 1.86159 -0.00096 -0.00010 -0.00261 -0.00271 1.85888 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.08616 -0.00013 -0.00093 0.00122 0.00029 -1.08587 D3 1.02722 0.00003 -0.00266 0.00373 0.00107 1.02829 D4 1.08616 0.00013 0.00093 -0.00122 -0.00029 1.08587 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02821 0.00016 -0.00173 0.00251 0.00078 -1.02743 D7 -1.02722 -0.00003 0.00266 -0.00373 -0.00107 -1.02829 D8 1.02821 -0.00016 0.00173 -0.00251 -0.00078 1.02743 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.79712 -0.00002 -0.04759 -0.02682 -0.07441 2.72271 D11 -0.41874 -0.00014 -0.04668 -0.02267 -0.06935 -0.48809 D12 -1.43911 0.00012 -0.05050 -0.02197 -0.07246 -1.51156 D13 1.62823 0.00000 -0.04958 -0.01781 -0.06740 1.56083 D14 0.69469 0.00006 -0.04885 -0.02354 -0.07237 0.62232 D15 -2.52116 -0.00006 -0.04793 -0.01938 -0.06732 -2.58848 D16 -2.69758 0.00011 0.06532 0.04466 0.10998 -2.58760 D17 1.49788 0.00030 0.06826 0.04526 0.11352 1.61141 D18 -0.61679 0.00030 0.06430 0.04740 0.11171 -0.50508 D19 -2.79712 0.00002 0.04759 0.02682 0.07441 -2.72271 D20 0.41874 0.00014 0.04668 0.02267 0.06935 0.48809 D21 1.43911 -0.00012 0.05050 0.02197 0.07246 1.51156 D22 -1.62823 -0.00000 0.04958 0.01781 0.06740 -1.56083 D23 -0.69469 -0.00006 0.04885 0.02354 0.07237 -0.62232 D24 2.52116 0.00006 0.04793 0.01938 0.06732 2.58848 D25 2.69758 -0.00011 -0.06532 -0.04466 -0.10998 2.58760 D26 -1.49788 -0.00030 -0.06826 -0.04526 -0.11352 -1.61141 D27 0.61679 -0.00030 -0.06430 -0.04740 -0.11171 0.50508 D28 3.04212 0.00019 0.00048 0.00705 0.00755 3.04967 D29 -0.02804 0.00028 -0.00017 0.00327 0.00307 -0.02497 D30 -3.04212 -0.00019 -0.00048 -0.00705 -0.00755 -3.04967 D31 0.02804 -0.00028 0.00017 -0.00327 -0.00307 0.02497 Item Value Threshold Converged? Maximum Force 0.004680 0.002500 NO RMS Force 0.001069 0.001667 YES Maximum Displacement 0.161841 0.010000 NO RMS Displacement 0.052333 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520562 0.000000 3 C 1.526736 2.505653 0.000000 4 C 2.505653 1.526736 3.860872 0.000000 5 O 1.425874 2.376124 2.390829 2.874044 0.000000 6 O 2.376124 1.425874 2.874044 2.390829 3.611932 7 O 2.376133 3.662333 1.358707 4.848682 3.041921 8 O 3.662333 2.376133 4.848682 1.358707 3.895174 9 O 2.441096 2.864617 1.208857 4.358986 3.153732 10 O 2.864617 2.441096 4.358986 1.208857 3.096115 11 H 1.094926 2.141652 2.162929 2.721101 2.094480 12 H 2.141652 1.094926 2.721101 2.162929 2.601089 13 H 1.958003 3.161185 2.812802 3.494585 0.968743 14 H 3.161185 1.958003 3.494585 2.812802 4.272631 15 H 3.208652 4.360456 1.882535 5.662349 3.812914 16 H 4.360456 3.208652 5.662349 1.882535 4.487503 6 7 8 9 10 6 O 0.000000 7 O 3.895174 0.000000 8 O 3.041921 5.983751 0.000000 9 O 3.096115 2.259628 5.079925 0.000000 10 O 3.153732 5.079925 2.259628 5.100770 0.000000 11 H 2.601089 2.496373 4.037355 3.248494 2.661897 12 H 2.094480 4.037355 2.496373 2.661897 3.248494 13 H 4.272631 3.033012 4.623234 3.757657 3.399964 14 H 0.968743 4.623234 3.033012 3.399964 3.757657 15 H 4.487503 0.972968 6.716319 2.298459 5.989906 16 H 3.812914 6.716319 0.972968 5.989906 2.298459 11 12 13 14 15 11 H 0.000000 12 H 3.042855 0.000000 13 H 2.189446 3.536470 0.000000 14 H 3.536470 2.189446 5.034047 0.000000 15 H 3.439295 4.577521 3.850725 5.098598 0.000000 16 H 4.577521 3.439295 5.098598 3.850725 7.503728 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755231 -0.047360 0.073551 2 6 0 -0.755231 0.047360 -0.073551 3 6 0 1.205785 -1.506082 0.066210 4 6 0 -1.205785 1.506082 -0.066210 5 8 0 1.097967 0.515565 1.337975 6 8 0 -1.097967 -0.515565 -1.337975 7 8 0 2.502113 -1.607226 -0.327982 8 8 0 -2.502113 1.607226 0.327982 9 8 0 0.548261 -2.453661 0.428277 10 8 0 -0.548261 2.453661 -0.428277 11 1 0 1.225827 0.495808 -0.752506 12 1 0 -1.225827 -0.495808 0.752506 13 1 0 1.973934 0.921951 1.260555 14 1 0 -1.973934 -0.921951 -1.260555 15 1 0 2.748776 -2.543239 -0.229465 16 1 0 -2.748776 2.543239 0.229465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5133989 0.8337719 0.7339699 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.1671669139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.364604804 A.U. after 12 cycles Convg = 0.5837D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003077557 RMS 0.000775085 Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 3.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00095 0.00230 0.01214 0.01298 0.01380 Eigenvalues --- 0.02021 0.03842 0.04013 0.04728 0.05252 Eigenvalues --- 0.05367 0.05926 0.06096 0.07891 0.08021 Eigenvalues --- 0.16000 0.16000 0.16459 0.17206 0.17497 Eigenvalues --- 0.17865 0.19531 0.19557 0.22268 0.24965 Eigenvalues --- 0.25000 0.27159 0.29734 0.34283 0.34439 Eigenvalues --- 0.35914 0.37777 0.41024 0.43014 0.51321 Eigenvalues --- 0.51323 0.52122 0.74502 0.76753 0.93404 Eigenvalues --- 0.94280 1.057881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.76830 -0.50206 -1.39538 1.49759 -0.28619 DIIS coeff's: -0.08226 Cosine: 0.782 > 0.620 Length: 1.473 GDIIS step was calculated using 6 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03490212 RMS(Int)= 0.00126599 Iteration 2 RMS(Cart)= 0.00116148 RMS(Int)= 0.00006864 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00006863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006863 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87344 -0.00015 0.00020 0.00081 0.00101 2.87445 R2 2.88511 0.00158 0.00186 0.00344 0.00530 2.89041 R3 2.69451 -0.00033 0.00449 -0.00295 0.00155 2.69606 R4 2.06911 -0.00008 -0.00161 0.00021 -0.00140 2.06770 R5 2.88511 0.00158 0.00186 0.00344 0.00530 2.89041 R6 2.69451 -0.00033 0.00449 -0.00295 0.00155 2.69606 R7 2.06911 -0.00008 -0.00161 0.00021 -0.00140 2.06770 R8 2.56758 -0.00270 -0.01095 0.00029 -0.01066 2.55693 R9 2.28441 -0.00045 0.00179 -0.00093 0.00086 2.28527 R10 2.56758 -0.00270 -0.01095 0.00029 -0.01066 2.55693 R11 2.28441 -0.00045 0.00179 -0.00093 0.00086 2.28527 R12 1.83066 -0.00022 -0.00062 -0.00023 -0.00085 1.82981 R13 1.83066 -0.00022 -0.00062 -0.00023 -0.00085 1.82981 R14 1.83864 0.00308 0.00311 0.00286 0.00597 1.84461 R15 1.83864 0.00308 0.00311 0.00286 0.00597 1.84461 A1 1.93072 -0.00012 -0.00326 -0.00146 -0.00472 1.92600 A2 1.87546 -0.00013 0.00097 0.00057 0.00153 1.87699 A3 1.89975 0.00010 0.00069 0.00060 0.00128 1.90103 A4 1.88655 0.00006 0.00024 0.00010 0.00034 1.88689 A5 1.92145 -0.00000 0.00075 -0.00046 0.00029 1.92174 A6 1.94965 0.00008 0.00054 0.00065 0.00119 1.95084 A7 1.93072 -0.00012 -0.00326 -0.00146 -0.00472 1.92600 A8 1.87546 -0.00013 0.00097 0.00057 0.00153 1.87699 A9 1.89975 0.00010 0.00069 0.00060 0.00128 1.90103 A10 1.88655 0.00006 0.00024 0.00010 0.00034 1.88689 A11 1.92145 -0.00000 0.00075 -0.00046 0.00029 1.92174 A12 1.94965 0.00008 0.00054 0.00065 0.00119 1.95084 A13 1.93273 -0.00006 0.00749 -0.00063 0.00663 1.93936 A14 2.19813 0.00004 -0.00450 -0.00130 -0.00603 2.19209 A15 2.15016 0.00001 -0.00209 0.00208 -0.00024 2.14992 A16 1.93273 -0.00006 0.00749 -0.00063 0.00663 1.93936 A17 2.19813 0.00004 -0.00450 -0.00130 -0.00603 2.19209 A18 2.15016 0.00001 -0.00209 0.00208 -0.00024 2.14992 A19 1.88819 -0.00038 0.00037 -0.00188 -0.00151 1.88668 A20 1.88819 -0.00038 0.00037 -0.00188 -0.00151 1.88668 A21 1.85888 -0.00049 -0.00383 0.00039 -0.00343 1.85545 A22 1.85888 -0.00049 -0.00383 0.00039 -0.00343 1.85545 D1 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D2 -1.08587 -0.00007 -0.00095 -0.00036 -0.00131 -1.08718 D3 1.02829 0.00001 0.00067 0.00110 0.00177 1.03006 D4 1.08587 0.00007 0.00095 0.00036 0.00131 1.08718 D5 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D6 -1.02743 0.00008 0.00161 0.00146 0.00308 -1.02436 D7 -1.02829 -0.00001 -0.00067 -0.00110 -0.00177 -1.03006 D8 1.02743 -0.00008 -0.00161 -0.00146 -0.00308 1.02436 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.72271 0.00021 -0.02228 -0.00975 -0.03203 2.69068 D11 -0.48809 0.00014 -0.01875 -0.00725 -0.02600 -0.51409 D12 -1.51156 0.00003 -0.02281 -0.00983 -0.03263 -1.54419 D13 1.56083 -0.00005 -0.01927 -0.00733 -0.02661 1.53422 D14 0.62232 0.00016 -0.02151 -0.00926 -0.03077 0.59155 D15 -2.58848 0.00009 -0.01798 -0.00676 -0.02475 -2.61322 D16 -2.58760 0.00014 0.05288 0.03992 0.09280 -2.49480 D17 1.61141 0.00031 0.05607 0.04129 0.09737 1.70877 D18 -0.50508 0.00022 0.05464 0.04140 0.09604 -0.40904 D19 -2.72271 -0.00021 0.02228 0.00975 0.03203 -2.69068 D20 0.48809 -0.00014 0.01875 0.00725 0.02600 0.51409 D21 1.51156 -0.00003 0.02281 0.00983 0.03263 1.54419 D22 -1.56083 0.00005 0.01927 0.00733 0.02661 -1.53422 D23 -0.62232 -0.00016 0.02151 0.00926 0.03077 -0.59155 D24 2.58848 -0.00009 0.01798 0.00676 0.02475 2.61322 D25 2.58760 -0.00014 -0.05288 -0.03992 -0.09280 2.49480 D26 -1.61141 -0.00031 -0.05607 -0.04129 -0.09737 -1.70877 D27 0.50508 -0.00022 -0.05464 -0.04140 -0.09604 0.40904 D28 3.04967 0.00017 0.01066 0.00417 0.01486 3.06453 D29 -0.02497 0.00023 0.00740 0.00191 0.00929 -0.01569 D30 -3.04967 -0.00017 -0.01066 -0.00417 -0.01486 -3.06453 D31 0.02497 -0.00023 -0.00740 -0.00191 -0.00929 0.01569 Item Value Threshold Converged? Maximum Force 0.003078 0.002500 NO RMS Force 0.000775 0.001667 YES Maximum Displacement 0.130971 0.010000 NO RMS Displacement 0.035170 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521094 0.000000 3 C 1.529541 2.504294 0.000000 4 C 2.504294 1.529541 3.861119 0.000000 5 O 1.426693 2.378544 2.394082 2.873770 0.000000 6 O 2.378544 1.426693 2.873770 2.394082 3.615539 7 O 2.379394 3.653709 1.353067 4.845366 3.065123 8 O 3.653709 2.379394 4.845366 1.353067 3.872379 9 O 2.440351 2.861797 1.209313 4.356606 3.142340 10 O 2.861797 2.440351 4.356606 1.209313 3.106460 11 H 1.094182 2.142507 2.165050 2.719813 2.095444 12 H 2.142507 1.094182 2.719813 2.165050 2.603053 13 H 1.957387 3.140022 2.860357 3.436090 0.968295 14 H 3.140022 1.957387 3.436090 2.860357 4.258251 15 H 3.213059 4.349756 1.877608 5.658266 3.837703 16 H 4.349756 3.213059 5.658266 1.877608 4.460422 6 7 8 9 10 6 O 0.000000 7 O 3.872379 0.000000 8 O 3.065123 5.975657 0.000000 9 O 3.106460 2.254835 5.075263 0.000000 10 O 3.142340 5.075263 2.254835 5.096731 0.000000 11 H 2.603053 2.494623 4.032593 3.252382 2.653499 12 H 2.095444 4.032593 2.494623 2.653499 3.252382 13 H 4.258251 3.120316 4.544459 3.794639 3.335159 14 H 0.968295 4.544459 3.120316 3.335159 3.794639 15 H 4.460422 0.976127 6.707360 2.290321 5.985819 16 H 3.837703 6.707360 0.976127 5.985819 2.290321 11 12 13 14 15 11 H 0.000000 12 H 3.043258 0.000000 13 H 2.171377 3.528466 0.000000 14 H 3.528466 2.171377 5.006843 0.000000 15 H 3.440307 4.569712 3.949748 5.002099 0.000000 16 H 4.569712 3.440307 5.002099 3.949748 7.494967 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754866 -0.045341 0.080952 2 6 0 -0.754866 0.045341 -0.080952 3 6 0 1.204240 -1.507334 0.069344 4 6 0 -1.204240 1.507334 -0.069344 5 8 0 1.085103 0.510047 1.352935 6 8 0 -1.085103 -0.510047 -1.352935 7 8 0 2.486239 -1.619967 -0.348487 8 8 0 -2.486239 1.619967 0.348487 9 8 0 0.545255 -2.449319 0.444632 10 8 0 -0.545255 2.449319 -0.444632 11 1 0 1.232940 0.501644 -0.737271 12 1 0 -1.232940 -0.501644 0.737271 13 1 0 1.920566 0.991258 1.263311 14 1 0 -1.920566 -0.991258 -1.263311 15 1 0 2.721113 -2.563386 -0.261202 16 1 0 -2.721113 2.563386 0.261202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5079198 0.8328371 0.7374750 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.2599552228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.364743173 A.U. after 12 cycles Convg = 0.3156D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000574986 RMS 0.000209625 Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 2.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00095 0.00230 0.00734 0.01298 0.01380 Eigenvalues --- 0.02023 0.03923 0.04013 0.04738 0.05270 Eigenvalues --- 0.05335 0.05942 0.06157 0.07867 0.07997 Eigenvalues --- 0.16000 0.16000 0.16577 0.17160 0.17537 Eigenvalues --- 0.18051 0.19476 0.19531 0.22604 0.24971 Eigenvalues --- 0.25000 0.27133 0.29773 0.34283 0.34431 Eigenvalues --- 0.34611 0.37777 0.41024 0.43196 0.51321 Eigenvalues --- 0.51385 0.54460 0.72050 0.76753 0.93404 Eigenvalues --- 0.94280 1.070801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.38801 -0.26248 -0.31544 0.23088 0.08179 DIIS coeff's: -0.06525 -0.06922 0.01241 0.00515 -0.00586 Cosine: 0.802 > 0.500 Length: 1.309 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01883688 RMS(Int)= 0.00059106 Iteration 2 RMS(Cart)= 0.00052858 RMS(Int)= 0.00003124 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87445 -0.00022 0.00069 -0.00090 -0.00021 2.87424 R2 2.89041 0.00029 0.00269 0.00054 0.00323 2.89365 R3 2.69606 -0.00035 0.00076 -0.00099 -0.00023 2.69583 R4 2.06770 0.00007 -0.00042 0.00006 -0.00036 2.06734 R5 2.89041 0.00029 0.00269 0.00054 0.00323 2.89365 R6 2.69606 -0.00035 0.00076 -0.00099 -0.00023 2.69583 R7 2.06770 0.00007 -0.00042 0.00006 -0.00036 2.06734 R8 2.55693 0.00057 -0.00394 -0.00049 -0.00443 2.55249 R9 2.28527 0.00028 0.00063 0.00006 0.00069 2.28596 R10 2.55693 0.00057 -0.00394 -0.00049 -0.00443 2.55249 R11 2.28527 0.00028 0.00063 0.00006 0.00069 2.28596 R12 1.82981 -0.00004 -0.00023 -0.00021 -0.00044 1.82937 R13 1.82981 -0.00004 -0.00023 -0.00021 -0.00044 1.82937 R14 1.84461 0.00035 0.00316 -0.00012 0.00305 1.84766 R15 1.84461 0.00035 0.00316 -0.00012 0.00305 1.84766 A1 1.92600 -0.00011 -0.00198 -0.00090 -0.00288 1.92311 A2 1.87699 0.00021 0.00167 0.00172 0.00339 1.88038 A3 1.90103 -0.00003 0.00028 -0.00024 0.00003 1.90105 A4 1.88689 -0.00005 0.00048 -0.00075 -0.00027 1.88662 A5 1.92174 0.00001 -0.00090 -0.00013 -0.00103 1.92071 A6 1.95084 -0.00002 0.00048 0.00031 0.00079 1.95163 A7 1.92600 -0.00011 -0.00198 -0.00090 -0.00288 1.92311 A8 1.87699 0.00021 0.00167 0.00172 0.00339 1.88038 A9 1.90103 -0.00003 0.00028 -0.00024 0.00003 1.90105 A10 1.88689 -0.00005 0.00048 -0.00075 -0.00027 1.88662 A11 1.92174 0.00001 -0.00090 -0.00013 -0.00103 1.92071 A12 1.95084 -0.00002 0.00048 0.00031 0.00079 1.95163 A13 1.93936 -0.00041 0.00168 -0.00036 0.00121 1.94057 A14 2.19209 0.00002 -0.00237 -0.00003 -0.00250 2.18959 A15 2.14992 0.00038 0.00102 0.00046 0.00137 2.15129 A16 1.93936 -0.00041 0.00168 -0.00036 0.00121 1.94057 A17 2.19209 0.00002 -0.00237 -0.00003 -0.00250 2.18959 A18 2.14992 0.00038 0.00102 0.00046 0.00137 2.15129 A19 1.88668 0.00011 -0.00047 0.00123 0.00076 1.88744 A20 1.88668 0.00011 -0.00047 0.00123 0.00076 1.88744 A21 1.85545 0.00019 -0.00075 0.00063 -0.00012 1.85533 A22 1.85545 0.00019 -0.00075 0.00063 -0.00012 1.85533 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.08718 -0.00000 0.00046 -0.00039 0.00006 -1.08712 D3 1.03006 0.00008 0.00218 0.00087 0.00305 1.03311 D4 1.08718 0.00000 -0.00046 0.00039 -0.00006 1.08712 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 -1.02436 0.00008 0.00172 0.00126 0.00299 -1.02137 D7 -1.03006 -0.00008 -0.00218 -0.00087 -0.00305 -1.03311 D8 1.02436 -0.00008 -0.00172 -0.00126 -0.00299 1.02137 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 2.69068 0.00010 -0.00527 0.00246 -0.00282 2.68786 D11 -0.51409 0.00001 -0.00495 0.00366 -0.00128 -0.51537 D12 -1.54419 0.00025 -0.00409 0.00359 -0.00051 -1.54470 D13 1.53422 0.00016 -0.00377 0.00478 0.00103 1.53525 D14 0.59155 0.00020 -0.00375 0.00341 -0.00035 0.59120 D15 -2.61322 0.00011 -0.00343 0.00461 0.00119 -2.61204 D16 -2.49480 0.00016 0.02971 0.03494 0.06466 -2.43014 D17 1.70877 0.00021 0.03089 0.03547 0.06635 1.77512 D18 -0.40904 0.00025 0.03140 0.03593 0.06733 -0.34172 D19 -2.69068 -0.00010 0.00527 -0.00246 0.00282 -2.68786 D20 0.51409 -0.00001 0.00495 -0.00366 0.00128 0.51537 D21 1.54419 -0.00025 0.00409 -0.00359 0.00051 1.54470 D22 -1.53422 -0.00016 0.00377 -0.00478 -0.00103 -1.53525 D23 -0.59155 -0.00020 0.00375 -0.00341 0.00035 -0.59120 D24 2.61322 -0.00011 0.00343 -0.00461 -0.00119 2.61204 D25 2.49480 -0.00016 -0.02971 -0.03494 -0.06466 2.43014 D26 -1.70877 -0.00021 -0.03089 -0.03547 -0.06635 -1.77512 D27 0.40904 -0.00025 -0.03140 -0.03593 -0.06733 0.34172 D28 3.06453 -0.00007 0.00565 -0.00008 0.00555 3.07007 D29 -0.01569 0.00003 0.00541 -0.00122 0.00422 -0.01147 D30 -3.06453 0.00007 -0.00565 0.00008 -0.00555 -3.07007 D31 0.01569 -0.00003 -0.00541 0.00122 -0.00422 0.01147 Item Value Threshold Converged? Maximum Force 0.000575 0.002500 YES RMS Force 0.000210 0.001667 YES Maximum Displacement 0.080352 0.010000 NO RMS Displacement 0.018887 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520982 0.000000 3 C 1.531251 2.503092 0.000000 4 C 2.503092 1.531251 3.860961 0.000000 5 O 1.426572 2.381301 2.395161 2.875017 0.000000 6 O 2.381301 1.426572 2.875017 2.395161 3.619119 7 O 2.379951 3.650932 1.350720 4.844155 3.065895 8 O 3.650932 2.379951 4.844155 1.350720 3.871186 9 O 2.440687 2.857676 1.209679 4.353936 3.142587 10 O 2.857676 2.440687 4.353936 1.209679 3.104792 11 H 1.093991 2.142287 2.165662 2.718995 2.095736 12 H 2.142287 1.093991 2.718995 2.165662 2.605076 13 H 1.957621 3.125048 2.892072 3.395724 0.968063 14 H 3.125048 1.957621 3.395724 2.892072 4.248927 15 H 3.215304 4.346962 1.876659 5.657670 3.841753 16 H 4.346962 3.215304 5.657670 1.876659 4.457298 6 7 8 9 10 6 O 0.000000 7 O 3.871186 0.000000 8 O 3.065895 5.972734 0.000000 9 O 3.104792 2.253886 5.071819 0.000000 10 O 3.142587 5.071819 2.253886 5.092460 0.000000 11 H 2.605076 2.495281 4.029872 3.252162 2.649440 12 H 2.095736 4.029872 2.495281 2.649440 3.252162 13 H 4.248927 3.163606 4.502209 3.826441 3.281224 14 H 0.968063 4.502209 3.163606 3.281224 3.826441 15 H 4.457298 0.977739 6.705100 2.289808 5.983387 16 H 3.841753 6.705100 0.977739 5.983387 2.289808 11 12 13 14 15 11 H 0.000000 12 H 3.042866 0.000000 13 H 2.161913 3.520960 0.000000 14 H 3.520960 2.161913 4.988288 0.000000 15 H 3.441929 4.567298 4.002066 4.950005 0.000000 16 H 4.567298 3.441929 4.950005 4.002066 7.493673 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754583 -0.045347 0.083037 2 6 0 -0.754583 0.045347 -0.083037 3 6 0 1.200932 -1.510005 0.066348 4 6 0 -1.200932 1.510005 -0.066348 5 8 0 1.085410 0.504186 1.357272 6 8 0 -1.085410 -0.504186 -1.357272 7 8 0 2.480427 -1.625687 -0.350732 8 8 0 -2.480427 1.625687 0.350732 9 8 0 0.536576 -2.450279 0.437615 10 8 0 -0.536576 2.450279 -0.437615 11 1 0 1.234858 0.502401 -0.733128 12 1 0 -1.234858 -0.502401 0.733128 13 1 0 1.889608 1.033778 1.257553 14 1 0 -1.889608 -1.033778 -1.257553 15 1 0 2.710532 -2.572614 -0.271023 16 1 0 -2.710532 2.572614 0.271023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5049890 0.8338887 0.7380549 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.3332777053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.364815641 A.U. after 11 cycles Convg = 0.8831D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001806717 RMS 0.000394669 Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 1.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00043 0.00230 0.00286 0.01298 0.01380 Eigenvalues --- 0.02025 0.04013 0.04104 0.04739 0.05285 Eigenvalues --- 0.05364 0.05934 0.06148 0.07856 0.07980 Eigenvalues --- 0.16000 0.16000 0.16578 0.17147 0.17608 Eigenvalues --- 0.18004 0.19541 0.19821 0.22259 0.24972 Eigenvalues --- 0.25000 0.27144 0.30024 0.34283 0.34475 Eigenvalues --- 0.36281 0.37777 0.41024 0.42877 0.51321 Eigenvalues --- 0.51392 0.58079 0.76753 0.93404 0.94280 Eigenvalues --- 1.03940 1.231911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.107 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.55634 1.34279 -0.92192 -0.36222 0.65011 DIIS coeff's: -0.38081 0.11571 Cosine: 0.639 > 0.500 Length: 0.798 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02691101 RMS(Int)= 0.00122655 Iteration 2 RMS(Cart)= 0.00109414 RMS(Int)= 0.00002522 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00002520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002520 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87424 0.00006 0.00221 -0.00270 -0.00049 2.87375 R2 2.89365 -0.00043 0.00581 0.00063 0.00644 2.90009 R3 2.69583 -0.00028 0.00044 -0.00145 -0.00101 2.69482 R4 2.06734 0.00006 -0.00056 0.00010 -0.00046 2.06688 R5 2.89365 -0.00043 0.00581 0.00063 0.00644 2.90009 R6 2.69583 -0.00028 0.00044 -0.00145 -0.00101 2.69482 R7 2.06734 0.00006 -0.00056 0.00010 -0.00046 2.06688 R8 2.55249 0.00181 -0.00538 -0.00167 -0.00705 2.54545 R9 2.28596 0.00027 -0.00071 0.00151 0.00079 2.28676 R10 2.55249 0.00181 -0.00538 -0.00167 -0.00705 2.54545 R11 2.28596 0.00027 -0.00071 0.00151 0.00079 2.28676 R12 1.82937 -0.00001 -0.00019 -0.00052 -0.00071 1.82866 R13 1.82937 -0.00001 -0.00019 -0.00052 -0.00071 1.82866 R14 1.84766 -0.00105 0.00573 0.00014 0.00588 1.85353 R15 1.84766 -0.00105 0.00573 0.00014 0.00588 1.85353 A1 1.92311 0.00008 -0.00167 -0.00252 -0.00420 1.91892 A2 1.88038 0.00018 0.00073 0.00439 0.00512 1.88549 A3 1.90105 -0.00005 0.00100 -0.00072 0.00024 1.90130 A4 1.88662 -0.00014 -0.00035 -0.00051 -0.00084 1.88578 A5 1.92071 -0.00005 -0.00097 -0.00107 -0.00205 1.91866 A6 1.95163 -0.00001 0.00127 0.00047 0.00173 1.95336 A7 1.92311 0.00008 -0.00167 -0.00252 -0.00420 1.91892 A8 1.88038 0.00018 0.00073 0.00439 0.00512 1.88549 A9 1.90105 -0.00005 0.00100 -0.00072 0.00024 1.90130 A10 1.88662 -0.00014 -0.00035 -0.00051 -0.00084 1.88578 A11 1.92071 -0.00005 -0.00097 -0.00107 -0.00205 1.91866 A12 1.95163 -0.00001 0.00127 0.00047 0.00173 1.95336 A13 1.94057 -0.00019 0.00107 -0.00040 0.00074 1.94131 A14 2.18959 0.00006 -0.00099 -0.00182 -0.00274 2.18685 A15 2.15129 0.00013 -0.00025 0.00228 0.00209 2.15339 A16 1.94057 -0.00019 0.00107 -0.00040 0.00074 1.94131 A17 2.18959 0.00006 -0.00099 -0.00182 -0.00274 2.18685 A18 2.15129 0.00013 -0.00025 0.00228 0.00209 2.15339 A19 1.88744 0.00004 -0.00123 0.00160 0.00037 1.88781 A20 1.88744 0.00004 -0.00123 0.00160 0.00037 1.88781 A21 1.85533 0.00032 -0.00352 0.00295 -0.00058 1.85475 A22 1.85533 0.00032 -0.00352 0.00295 -0.00058 1.85475 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.08712 -0.00002 -0.00090 0.00055 -0.00037 -1.08748 D3 1.03311 0.00004 0.00162 0.00333 0.00495 1.03806 D4 1.08712 0.00002 0.00090 -0.00055 0.00037 1.08748 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -1.02137 0.00006 0.00252 0.00278 0.00532 -1.01605 D7 -1.03311 -0.00004 -0.00162 -0.00333 -0.00495 -1.03806 D8 1.02137 -0.00006 -0.00252 -0.00278 -0.00532 1.01605 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 2.68786 0.00008 0.00398 0.00603 0.01000 2.69787 D11 -0.51537 0.00007 0.00442 0.00728 0.01172 -0.50365 D12 -1.54470 0.00026 0.00372 0.00961 0.01332 -1.53138 D13 1.53525 0.00025 0.00416 0.01085 0.01503 1.55028 D14 0.59120 0.00013 0.00447 0.00921 0.01365 0.60485 D15 -2.61204 0.00012 0.00491 0.01045 0.01537 -2.59667 D16 -2.43014 0.00025 0.01511 0.07714 0.09224 -2.33790 D17 1.77512 0.00013 0.01688 0.07798 0.09486 1.86999 D18 -0.34172 0.00029 0.01753 0.07936 0.09689 -0.24482 D19 -2.68786 -0.00008 -0.00398 -0.00603 -0.01000 -2.69787 D20 0.51537 -0.00007 -0.00442 -0.00728 -0.01172 0.50365 D21 1.54470 -0.00026 -0.00372 -0.00961 -0.01332 1.53138 D22 -1.53525 -0.00025 -0.00416 -0.01085 -0.01503 -1.55028 D23 -0.59120 -0.00013 -0.00447 -0.00921 -0.01365 -0.60485 D24 2.61204 -0.00012 -0.00491 -0.01045 -0.01537 2.59667 D25 2.43014 -0.00025 -0.01511 -0.07714 -0.09224 2.33790 D26 -1.77512 -0.00013 -0.01688 -0.07798 -0.09486 -1.86999 D27 0.34172 -0.00029 -0.01753 -0.07936 -0.09689 0.24482 D28 3.07007 -0.00014 0.00900 0.00015 0.00910 3.07917 D29 -0.01147 -0.00013 0.00847 -0.00090 0.00762 -0.00385 D30 -3.07007 0.00014 -0.00900 -0.00015 -0.00910 -3.07917 D31 0.01147 0.00013 -0.00847 0.00090 -0.00762 0.00385 Item Value Threshold Converged? Maximum Force 0.001807 0.002500 YES RMS Force 0.000395 0.001667 YES Maximum Displacement 0.108871 0.010000 NO RMS Displacement 0.026918 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520724 0.000000 3 C 1.534661 2.502008 0.000000 4 C 2.502008 1.534661 3.862364 0.000000 5 O 1.426038 2.385096 2.396820 2.877525 0.000000 6 O 2.385096 1.426038 2.877525 2.396820 3.623801 7 O 2.380464 3.649605 1.346992 4.845045 3.058259 8 O 3.649605 2.380464 4.845045 1.346992 3.878523 9 O 2.442467 2.850073 1.210099 4.350500 3.149298 10 O 2.850073 2.442467 4.350500 1.210099 3.095182 11 H 1.093747 2.142058 2.166991 2.718726 2.096275 12 H 2.142058 1.093747 2.718726 2.166991 2.607679 13 H 1.957128 3.100812 2.935854 3.335982 0.967685 14 H 3.100812 1.957128 3.335982 2.935854 4.233042 15 H 3.219156 4.345444 1.875293 5.659660 3.842009 16 H 4.345444 3.219156 5.659660 1.875293 4.460324 6 7 8 9 10 6 O 0.000000 7 O 3.878523 0.000000 8 O 3.058259 5.971587 0.000000 9 O 3.095182 2.252185 5.068515 0.000000 10 O 3.149298 5.068515 2.252185 5.085717 0.000000 11 H 2.607679 2.499399 4.026328 3.250324 2.645004 12 H 2.096275 4.026328 2.499399 2.645004 3.250324 13 H 4.233042 3.216403 4.446770 3.874344 3.195435 14 H 0.967685 4.446770 3.216403 3.195435 3.874344 15 H 4.460324 0.980848 6.705029 2.288604 5.981981 16 H 3.842009 6.705029 0.980848 5.981981 2.288604 11 12 13 14 15 11 H 0.000000 12 H 3.042496 0.000000 13 H 2.151089 3.505751 0.000000 14 H 3.505751 2.151089 4.957638 0.000000 15 H 3.446992 4.564667 4.070343 4.879646 0.000000 16 H 4.564667 3.446992 4.879646 4.070343 7.495272 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754424 -0.045394 0.083271 2 6 0 -0.754424 0.045394 -0.083271 3 6 0 1.196352 -1.514844 0.058754 4 6 0 -1.196352 1.514844 -0.058754 5 8 0 1.091075 0.495957 1.358884 6 8 0 -1.091075 -0.495957 -1.358884 7 8 0 2.475913 -1.632670 -0.345264 8 8 0 -2.475913 1.632670 0.345264 9 8 0 0.521427 -2.454011 0.414817 10 8 0 -0.521427 2.454011 -0.414817 11 1 0 1.235138 0.502179 -0.732426 12 1 0 -1.235138 -0.502179 0.732426 13 1 0 1.845240 1.091391 1.244388 14 1 0 -1.845240 -1.091391 -1.244388 15 1 0 2.698491 -2.585599 -0.278570 16 1 0 -2.698491 2.585599 0.278570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5036652 0.8362119 0.7373681 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.4618558046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.364896759 A.U. after 12 cycles Convg = 0.3433D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003916426 RMS 0.001008075 Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00230 0.00270 0.01298 0.01380 Eigenvalues --- 0.02027 0.04013 0.04137 0.04730 0.05306 Eigenvalues --- 0.05417 0.05923 0.06142 0.07841 0.07972 Eigenvalues --- 0.16000 0.16000 0.16576 0.17127 0.17603 Eigenvalues --- 0.18004 0.19555 0.19867 0.22380 0.24974 Eigenvalues --- 0.25000 0.27144 0.30088 0.34283 0.34475 Eigenvalues --- 0.36705 0.37777 0.41024 0.42869 0.51321 Eigenvalues --- 0.51404 0.58275 0.76753 0.93404 0.94280 Eigenvalues --- 1.04788 1.423071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.273 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: -1.39230 6.43029 -4.01923 -0.01876 Cosine: 0.850 > 0.710 Length: 0.796 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01908276 RMS(Int)= 0.00067815 Iteration 2 RMS(Cart)= 0.00059971 RMS(Int)= 0.00001827 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001826 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87375 0.00055 0.00033 0.00095 0.00128 2.87503 R2 2.90009 -0.00184 -0.00226 0.00283 0.00057 2.90066 R3 2.69482 -0.00007 0.00152 -0.00165 -0.00013 2.69469 R4 2.06688 0.00005 -0.00038 0.00019 -0.00019 2.06669 R5 2.90009 -0.00184 -0.00226 0.00283 0.00057 2.90066 R6 2.69482 -0.00007 0.00152 -0.00165 -0.00013 2.69469 R7 2.06688 0.00005 -0.00038 0.00019 -0.00019 2.06669 R8 2.54545 0.00392 -0.00125 -0.00050 -0.00174 2.54370 R9 2.28676 0.00046 0.00091 -0.00020 0.00071 2.28746 R10 2.54545 0.00392 -0.00125 -0.00050 -0.00174 2.54370 R11 2.28676 0.00046 0.00091 -0.00020 0.00071 2.28746 R12 1.82866 0.00015 -0.00008 -0.00057 -0.00065 1.82801 R13 1.82866 0.00015 -0.00008 -0.00057 -0.00065 1.82801 R14 1.85353 -0.00372 -0.00164 0.00198 0.00033 1.85386 R15 1.85353 -0.00372 -0.00164 0.00198 0.00033 1.85386 A1 1.91892 0.00036 -0.00169 0.00071 -0.00098 1.91793 A2 1.88549 0.00022 0.00148 0.00258 0.00405 1.88954 A3 1.90130 -0.00011 -0.00045 0.00026 -0.00025 1.90105 A4 1.88578 -0.00029 0.00092 -0.00211 -0.00114 1.88463 A5 1.91866 -0.00012 0.00073 -0.00288 -0.00218 1.91648 A6 1.95336 -0.00004 -0.00093 0.00153 0.00057 1.95393 A7 1.91892 0.00036 -0.00169 0.00071 -0.00098 1.91793 A8 1.88549 0.00022 0.00148 0.00258 0.00405 1.88954 A9 1.90130 -0.00011 -0.00045 0.00026 -0.00025 1.90105 A10 1.88578 -0.00029 0.00092 -0.00211 -0.00114 1.88463 A11 1.91866 -0.00012 0.00073 -0.00288 -0.00218 1.91648 A12 1.95336 -0.00004 -0.00093 0.00153 0.00057 1.95393 A13 1.94131 0.00019 0.00326 -0.00199 0.00126 1.94258 A14 2.18685 0.00003 -0.00365 0.00204 -0.00161 2.18524 A15 2.15339 -0.00021 0.00052 0.00003 0.00054 2.15393 A16 1.94131 0.00019 0.00326 -0.00199 0.00126 1.94258 A17 2.18685 0.00003 -0.00365 0.00204 -0.00161 2.18524 A18 2.15339 -0.00021 0.00052 0.00003 0.00054 2.15393 A19 1.88781 0.00002 0.00213 -0.00134 0.00079 1.88860 A20 1.88781 0.00002 0.00213 -0.00134 0.00079 1.88860 A21 1.85475 0.00059 0.00084 0.00032 0.00115 1.85590 A22 1.85475 0.00059 0.00084 0.00032 0.00115 1.85590 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08748 -0.00002 0.00110 -0.00064 0.00043 -1.08705 D3 1.03806 -0.00001 0.00050 0.00294 0.00342 1.04148 D4 1.08748 0.00002 -0.00110 0.00064 -0.00043 1.08705 D5 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D6 -1.01605 0.00002 -0.00060 0.00358 0.00300 -1.01306 D7 -1.03806 0.00001 -0.00050 -0.00294 -0.00342 -1.04148 D8 1.01605 -0.00002 0.00060 -0.00358 -0.00300 1.01306 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D10 2.69787 0.00001 -0.03591 0.03893 0.00304 2.70091 D11 -0.50365 0.00014 -0.03370 0.04055 0.00685 -0.49681 D12 -1.53138 0.00031 -0.03452 0.04120 0.00669 -1.52469 D13 1.55028 0.00043 -0.03232 0.04282 0.01050 1.56078 D14 0.60485 -0.00001 -0.03464 0.03997 0.00532 0.61017 D15 -2.59667 0.00012 -0.03244 0.04158 0.00913 -2.58754 D16 -2.33790 0.00043 0.04216 0.02871 0.07086 -2.26704 D17 1.86999 0.00004 0.04282 0.02761 0.07043 1.94041 D18 -0.24482 0.00041 0.04188 0.03165 0.07354 -0.17128 D19 -2.69787 -0.00001 0.03591 -0.03893 -0.00304 -2.70091 D20 0.50365 -0.00014 0.03370 -0.04055 -0.00685 0.49681 D21 1.53138 -0.00031 0.03452 -0.04120 -0.00669 1.52469 D22 -1.55028 -0.00043 0.03232 -0.04282 -0.01050 -1.56078 D23 -0.60485 0.00001 0.03464 -0.03997 -0.00532 -0.61017 D24 2.59667 -0.00012 0.03244 -0.04158 -0.00913 2.58754 D25 2.33790 -0.00043 -0.04216 -0.02871 -0.07086 2.26704 D26 -1.86999 -0.00004 -0.04282 -0.02761 -0.07043 -1.94041 D27 0.24482 -0.00041 -0.04188 -0.03165 -0.07354 0.17128 D28 3.07917 -0.00026 0.00091 0.00123 0.00216 3.08133 D29 -0.00385 -0.00040 -0.00103 -0.00044 -0.00148 -0.00533 D30 -3.07917 0.00026 -0.00091 -0.00123 -0.00216 -3.08133 D31 0.00385 0.00040 0.00103 0.00044 0.00148 0.00533 Item Value Threshold Converged? Maximum Force 0.003916 0.002500 NO RMS Force 0.001008 0.001667 YES Maximum Displacement 0.074686 0.010000 NO RMS Displacement 0.019073 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521401 0.000000 3 C 1.534962 2.501945 0.000000 4 C 2.501945 1.534962 3.862255 0.000000 5 O 1.425970 2.389094 2.396022 2.881218 0.000000 6 O 2.389094 1.425970 2.881218 2.396022 3.628727 7 O 2.381003 3.650280 1.346069 4.845926 3.054132 8 O 3.650280 2.381003 4.845926 1.346069 3.884906 9 O 2.442065 2.846365 1.210472 4.347575 3.152145 10 O 2.846365 2.442065 4.347575 1.210472 3.091271 11 H 1.093647 2.142393 2.165595 2.719795 2.096528 12 H 2.142393 1.093647 2.719795 2.165595 2.610934 13 H 1.957351 3.081674 2.965560 3.291591 0.967344 14 H 3.081674 1.957351 3.291591 2.965560 4.221218 15 H 3.220229 4.345843 1.875401 5.660413 3.839844 16 H 4.345843 3.220229 5.660413 1.875401 4.465235 6 7 8 9 10 6 O 0.000000 7 O 3.884906 0.000000 8 O 3.054132 5.972669 0.000000 9 O 3.091271 2.252013 5.066850 0.000000 10 O 3.152145 5.066850 2.252013 5.080972 0.000000 11 H 2.610934 2.500033 4.026761 3.247382 2.644094 12 H 2.096528 4.026761 2.500033 2.644094 3.247382 13 H 4.221218 3.257782 4.403845 3.905352 3.134801 14 H 0.967344 4.403845 3.257782 3.134801 3.905352 15 H 4.465235 0.981023 6.706182 2.289577 5.980374 16 H 3.839844 6.706182 0.981023 5.980374 2.289577 11 12 13 14 15 11 H 0.000000 12 H 3.042558 0.000000 13 H 2.145581 3.492230 0.000000 14 H 3.492230 2.145581 4.933682 0.000000 15 H 3.447183 4.565568 4.117934 4.828263 0.000000 16 H 4.565568 3.447183 4.828263 4.117934 7.496519 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754630 -0.046956 0.083633 2 6 0 -0.754630 0.046956 -0.083633 3 6 0 1.192748 -1.517775 0.054451 4 6 0 -1.192748 1.517775 -0.054451 5 8 0 1.097002 0.489117 1.359877 6 8 0 -1.097002 -0.489117 -1.359877 7 8 0 2.472403 -1.638988 -0.345165 8 8 0 -2.472403 1.638988 0.345165 9 8 0 0.511042 -2.455995 0.401242 10 8 0 -0.511042 2.455995 -0.401242 11 1 0 1.236525 0.499504 -0.731978 12 1 0 -1.236525 -0.499504 0.731978 13 1 0 1.810221 1.130912 1.236705 14 1 0 -1.810221 -1.130912 -1.236705 15 1 0 2.691478 -2.593253 -0.283609 16 1 0 -2.691478 2.593253 0.283609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5019587 0.8373076 0.7368790 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.4894229766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.365042039 A.U. after 12 cycles Convg = 0.2991D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004090201 RMS 0.001061090 Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 1.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -1.37157 -0.00118 0.00084 0.00230 0.01298 Eigenvalues --- 0.01380 0.02027 0.04010 0.04013 0.04906 Eigenvalues --- 0.05313 0.05636 0.05901 0.06148 0.07845 Eigenvalues --- 0.07958 0.16000 0.16000 0.16349 0.17137 Eigenvalues --- 0.17478 0.17868 0.19440 0.19569 0.21745 Eigenvalues --- 0.24977 0.25000 0.27075 0.30225 0.34283 Eigenvalues --- 0.34462 0.37777 0.39947 0.41024 0.42364 Eigenvalues --- 0.50621 0.51321 0.57469 0.76753 0.93404 Eigenvalues --- 0.94280 1.060511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 1.371574 Eigenvector: 1 R1 -0.10218 R2 0.33798 R3 -0.07956 R4 -0.00461 R5 0.33798 R6 -0.07956 R7 -0.00461 R8 -0.30475 R9 -0.02886 R10 -0.30475 R11 -0.02886 R12 -0.04382 R13 -0.04382 R14 0.49471 R15 0.49471 A1 -0.05286 A2 -0.01531 A3 0.01193 A4 0.03118 A5 0.00854 A6 0.01448 A7 -0.05286 A8 -0.01531 A9 0.01193 A10 0.03118 A11 0.00854 A12 0.01448 A13 -0.08967 A14 0.00577 A15 0.08168 A16 -0.08967 A17 0.00577 A18 0.08168 A19 0.00350 A20 0.00350 A21 -0.04633 A22 -0.04633 D1 -0.00000 D2 -0.00115 D3 0.01432 D4 0.00115 D5 -0.00000 D6 0.01547 D7 -0.01432 D8 -0.01547 D9 0.00000 D10 0.03728 D11 -0.00371 D12 0.00747 D13 -0.03352 D14 0.05014 D15 0.00915 D16 -0.02700 D17 0.02700 D18 -0.01335 D19 -0.03728 D20 0.00371 D21 -0.00747 D22 0.03352 D23 -0.05014 D24 -0.00915 D25 0.02700 D26 -0.02700 D27 0.01335 D28 0.02507 D29 0.06793 D30 -0.02507 D31 -0.06793 Eigenvalue 2 out of range, new value = 0.001179 Eigenvector: 1 R1 0.00642 R2 -0.00060 R3 -0.00329 R4 0.00012 R5 -0.00060 R6 -0.00329 R7 0.00012 R8 -0.00360 R9 0.00265 R10 -0.00360 R11 0.00265 R12 -0.00131 R13 -0.00131 R14 -0.00079 R15 -0.00079 A1 -0.00374 A2 0.02560 A3 0.00084 A4 -0.01030 A5 -0.01360 A6 0.00155 A7 -0.00374 A8 0.02560 A9 0.00084 A10 -0.01030 A11 -0.01360 A12 0.00155 A13 0.00123 A14 -0.00110 A15 0.00096 A16 0.00123 A17 -0.00110 A18 0.00096 A19 -0.00555 A20 -0.00555 A21 0.00385 A22 0.00385 D1 -0.00000 D2 0.00040 D3 0.01842 D4 -0.00040 D5 -0.00000 D6 0.01801 D7 -0.01842 D8 -0.01801 D9 -0.00000 D10 0.10018 D11 0.12155 D12 0.12286 D13 0.14423 D14 0.10994 D15 0.13131 D16 0.36368 D17 0.35969 D18 0.38250 D19 -0.10018 D20 -0.12155 D21 -0.12286 D22 -0.14423 D23 -0.10994 D24 -0.13131 D25 -0.36368 D26 -0.35969 D27 -0.38250 D28 0.00455 D29 -0.01629 D30 -0.00455 D31 0.01629 Cosine: 0.939 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 5.90492 -4.90492 Cosine: 0.939 > 0.500 Length: 2.335 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.09890963 RMS(Int)= 0.03806589 Iteration 2 RMS(Cart)= 0.03496729 RMS(Int)= 0.00220502 Iteration 3 RMS(Cart)= 0.00193209 RMS(Int)= 0.00007299 Iteration 4 RMS(Cart)= 0.00000438 RMS(Int)= 0.00007294 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87503 0.00039 0.00233 0.00606 0.00838 2.88341 R2 2.90066 -0.00209 0.00103 -0.00386 -0.00283 2.89783 R3 2.69469 -0.00009 -0.00023 -0.00480 -0.00503 2.68966 R4 2.06669 0.00005 -0.00034 0.00148 0.00113 2.06783 R5 2.90066 -0.00209 0.00103 -0.00386 -0.00283 2.89783 R6 2.69469 -0.00009 -0.00023 -0.00480 -0.00503 2.68966 R7 2.06669 0.00005 -0.00034 0.00148 0.00113 2.06783 R8 2.54370 0.00409 -0.00317 0.00687 0.00369 2.54740 R9 2.28746 0.00038 0.00128 0.00060 0.00188 2.28935 R10 2.54370 0.00409 -0.00317 0.00687 0.00369 2.54740 R11 2.28746 0.00038 0.00128 0.00060 0.00188 2.28935 R12 1.82801 0.00039 -0.00117 -0.00018 -0.00135 1.82666 R13 1.82801 0.00039 -0.00117 -0.00018 -0.00135 1.82666 R14 1.85386 -0.00389 0.00060 -0.00573 -0.00512 1.84874 R15 1.85386 -0.00389 0.00060 -0.00573 -0.00512 1.84874 A1 1.91793 0.00024 -0.00179 0.00280 0.00107 1.91900 A2 1.88954 0.00026 0.00736 0.01908 0.02640 1.91594 A3 1.90105 -0.00005 -0.00045 0.00081 0.00023 1.90127 A4 1.88463 -0.00027 -0.00208 -0.01086 -0.01303 1.87160 A5 1.91648 -0.00006 -0.00396 -0.01291 -0.01692 1.89957 A6 1.95393 -0.00010 0.00103 0.00153 0.00227 1.95620 A7 1.91793 0.00024 -0.00179 0.00280 0.00107 1.91900 A8 1.88954 0.00026 0.00736 0.01908 0.02640 1.91594 A9 1.90105 -0.00005 -0.00045 0.00081 0.00023 1.90127 A10 1.88463 -0.00027 -0.00208 -0.01086 -0.01303 1.87160 A11 1.91648 -0.00006 -0.00396 -0.01291 -0.01692 1.89957 A12 1.95393 -0.00010 0.00103 0.00153 0.00227 1.95620 A13 1.94258 0.00022 0.00230 -0.00601 -0.00378 1.93879 A14 2.18524 0.00007 -0.00292 0.00785 0.00486 2.19010 A15 2.15393 -0.00028 0.00099 -0.00113 -0.00021 2.15372 A16 1.94258 0.00022 0.00230 -0.00601 -0.00378 1.93879 A17 2.18524 0.00007 -0.00292 0.00785 0.00486 2.19010 A18 2.15393 -0.00028 0.00099 -0.00113 -0.00021 2.15372 A19 1.88860 -0.00024 0.00144 -0.00805 -0.00661 1.88199 A20 1.88860 -0.00024 0.00144 -0.00805 -0.00661 1.88199 A21 1.85590 0.00045 0.00210 0.00384 0.00594 1.86184 A22 1.85590 0.00045 0.00210 0.00384 0.00594 1.86184 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.08705 -0.00004 0.00078 -0.00038 0.00042 -1.08663 D3 1.04148 -0.00003 0.00623 0.01361 0.01990 1.06138 D4 1.08705 0.00004 -0.00078 0.00038 -0.00042 1.08663 D5 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 -1.01306 0.00000 0.00545 0.01399 0.01947 -0.99358 D7 -1.04148 0.00003 -0.00623 -0.01361 -0.01990 -1.06138 D8 1.01306 -0.00000 -0.00545 -0.01399 -0.01947 0.99358 D9 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D10 2.70091 0.00006 0.00553 0.14861 0.15417 2.85507 D11 -0.49681 0.00018 0.01245 0.16235 0.17485 -0.32196 D12 -1.52469 0.00035 0.01216 0.16679 0.17885 -1.34584 D13 1.56078 0.00047 0.01909 0.18053 0.19953 1.76031 D14 0.61017 0.00002 0.00968 0.15392 0.16365 0.77382 D15 -2.58754 0.00014 0.01660 0.16765 0.18433 -2.40322 D16 -2.26704 0.00044 0.12887 0.18902 0.31778 -1.94926 D17 1.94041 0.00016 0.12808 0.18117 0.30928 2.24970 D18 -0.17128 0.00048 0.13375 0.20350 0.33732 0.16604 D19 -2.70091 -0.00006 -0.00553 -0.14861 -0.15417 -2.85507 D20 0.49681 -0.00018 -0.01245 -0.16235 -0.17485 0.32196 D21 1.52469 -0.00035 -0.01216 -0.16679 -0.17885 1.34584 D22 -1.56078 -0.00047 -0.01909 -0.18053 -0.19953 -1.76031 D23 -0.61017 -0.00002 -0.00968 -0.15392 -0.16365 -0.77382 D24 2.58754 -0.00014 -0.01660 -0.16765 -0.18433 2.40322 D25 2.26704 -0.00044 -0.12887 -0.18902 -0.31778 1.94926 D26 -1.94041 -0.00016 -0.12808 -0.18117 -0.30928 -2.24970 D27 0.17128 -0.00048 -0.13375 -0.20350 -0.33732 -0.16604 D28 3.08133 -0.00028 0.00393 -0.00610 -0.00219 3.07914 D29 -0.00533 -0.00041 -0.00269 -0.01989 -0.02256 -0.02788 D30 -3.08133 0.00028 -0.00393 0.00610 0.00219 -3.07914 D31 0.00533 0.00041 0.00269 0.01989 0.02256 0.02788 Item Value Threshold Converged? Maximum Force 0.004090 0.002500 NO RMS Force 0.001061 0.001667 YES Maximum Displacement 0.384258 0.010000 NO RMS Displacement 0.111900 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525836 0.000000 3 C 1.533465 2.505278 0.000000 4 C 2.505278 1.533465 3.863637 0.000000 5 O 1.423308 2.413196 2.381322 2.911766 0.000000 6 O 2.413196 1.423308 2.911766 2.381322 3.656565 7 O 2.378233 3.680588 1.348024 4.866755 2.936223 8 O 3.680588 2.378233 4.866755 1.348024 4.012787 9 O 2.444567 2.819343 1.211470 4.330901 3.223887 10 O 2.819343 2.444567 4.330901 1.211470 3.008703 11 H 1.094246 2.146887 2.152316 2.733824 2.096231 12 H 2.146887 1.094246 2.733824 2.152316 2.633146 13 H 1.950055 2.980337 3.067434 3.094468 0.966629 14 H 2.980337 1.950055 3.094468 3.067434 4.155947 15 H 3.218114 4.370716 1.879130 5.676975 3.746083 16 H 4.370716 3.218114 5.676975 1.879130 4.576836 6 7 8 9 10 6 O 0.000000 7 O 4.012787 0.000000 8 O 2.936223 6.006436 0.000000 9 O 3.008703 2.254495 5.071134 0.000000 10 O 3.223887 5.071134 2.254495 5.051834 0.000000 11 H 2.633146 2.533031 4.032964 3.203886 2.671710 12 H 2.096231 4.032964 2.533031 2.671710 3.203886 13 H 4.155947 3.340882 4.289309 4.057157 2.796610 14 H 0.966629 4.289309 3.340882 2.796610 4.057157 15 H 4.576836 0.978311 6.736236 2.296989 5.981612 16 H 3.746083 6.736236 0.978311 5.981612 2.296989 11 12 13 14 15 11 H 0.000000 12 H 3.047100 0.000000 13 H 2.138725 3.404306 0.000000 14 H 3.404306 2.138725 4.800215 0.000000 15 H 3.464053 4.575815 4.234681 4.678017 0.000000 16 H 4.575815 3.464053 4.678017 4.234681 7.522677 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758418 -0.058802 0.058211 2 6 0 -0.758418 0.058802 -0.058211 3 6 0 1.174743 -1.533590 0.001736 4 6 0 -1.174743 1.533590 -0.001736 5 8 0 1.185908 0.452206 1.315959 6 8 0 -1.185908 -0.452206 -1.315959 7 8 0 2.492281 -1.656042 -0.255692 8 8 0 -2.492281 1.656042 0.255692 9 8 0 0.442912 -2.478895 0.197902 10 8 0 -0.442912 2.478895 -0.197902 11 1 0 1.221023 0.471249 -0.779892 12 1 0 -1.221023 -0.471249 0.779892 13 1 0 1.684052 1.264145 1.151705 14 1 0 -1.684052 -1.264145 -1.151705 15 1 0 2.697651 -2.611887 -0.219978 16 1 0 -2.697651 2.611887 0.219978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5148672 0.8519719 0.7202633 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 568.9122924064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.366806020 A.U. after 13 cycles Convg = 0.4719D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001863508 RMS 0.000745687 Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -1.37344 -0.00357 0.00031 0.00230 0.01298 Eigenvalues --- 0.01380 0.02018 0.03966 0.04013 0.04893 Eigenvalues --- 0.05300 0.05509 0.05733 0.05972 0.07948 Eigenvalues --- 0.07951 0.16000 0.16000 0.16343 0.16657 Eigenvalues --- 0.17266 0.17737 0.19259 0.19643 0.21290 Eigenvalues --- 0.24991 0.25000 0.27036 0.30234 0.34283 Eigenvalues --- 0.34451 0.37777 0.39492 0.41024 0.42364 Eigenvalues --- 0.50435 0.51321 0.57460 0.76753 0.93404 Eigenvalues --- 0.94280 1.060501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 1.373444 Eigenvector: 1 R1 -0.10379 R2 0.33383 R3 -0.07740 R4 -0.00429 R5 0.33383 R6 -0.07740 R7 -0.00429 R8 -0.31177 R9 -0.02789 R10 -0.31177 R11 -0.02789 R12 -0.04103 R13 -0.04103 R14 0.49394 R15 0.49394 A1 -0.05473 A2 -0.01762 A3 0.01181 A4 0.03564 A5 0.00941 A6 0.01396 A7 -0.05473 A8 -0.01762 A9 0.01181 A10 0.03564 A11 0.00941 A12 0.01396 A13 -0.08479 A14 0.00270 A15 0.08073 A16 -0.08479 A17 0.00270 A18 0.08073 A19 0.00335 A20 0.00335 A21 -0.04843 A22 -0.04843 D1 -0.00000 D2 0.00025 D3 0.01396 D4 -0.00025 D5 -0.00000 D6 0.01371 D7 -0.01396 D8 -0.01371 D9 0.00000 D10 0.03751 D11 -0.00312 D12 0.00676 D13 -0.03388 D14 0.04993 D15 0.00930 D16 -0.02283 D17 0.03178 D18 -0.01074 D19 -0.03751 D20 0.00312 D21 -0.00676 D22 0.03388 D23 -0.04993 D24 -0.00930 D25 0.02283 D26 -0.03178 D27 0.01074 D28 0.02605 D29 0.06746 D30 -0.02605 D31 -0.06746 Eigenvalue 2 out of range, new value = 0.003575 Eigenvector: 1 R1 -0.00686 R2 -0.00847 R3 0.00627 R4 -0.00188 R5 -0.00847 R6 0.00627 R7 -0.00188 R8 -0.02581 R9 0.00683 R10 -0.02581 R11 0.00683 R12 0.00576 R13 0.00576 R14 -0.00062 R15 -0.00062 A1 -0.02261 A2 0.00657 A3 -0.00128 A4 0.01638 A5 0.01068 A6 -0.01012 A7 -0.02261 A8 0.00657 A9 -0.00128 A10 0.01638 A11 0.01068 A12 -0.01012 A13 0.02879 A14 -0.02904 A15 0.00076 A16 0.02879 A17 -0.02904 A18 0.00076 A19 -0.00393 A20 -0.00393 A21 -0.01017 A22 -0.01017 D1 0.00000 D2 0.01042 D3 0.00123 D4 -0.01042 D5 0.00000 D6 -0.00919 D7 -0.00123 D8 0.00919 D9 0.00000 D10 -0.07893 D11 -0.06299 D12 -0.07402 D13 -0.05808 D14 -0.07041 D15 -0.05447 D16 0.39162 D17 0.40547 D18 0.38779 D19 0.07893 D20 0.06299 D21 0.07402 D22 0.05808 D23 0.07041 D24 0.05447 D25 -0.39162 D26 -0.40547 D27 -0.38779 D28 0.02790 D29 0.01308 D30 -0.02790 D31 -0.01308 Cosine: -0.265 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 Eigenvalues --- -1.37344 -0.00357 0.00031 0.00230 0.01298 Eigenvalues --- 0.01380 0.02018 0.03966 0.04013 0.04893 Eigenvalues --- 0.05300 0.05509 0.05733 0.05972 0.07948 Eigenvalues --- 0.07951 0.16000 0.16000 0.16343 0.16657 Eigenvalues --- 0.17266 0.17737 0.19259 0.19643 0.21290 Eigenvalues --- 0.24991 0.25000 0.27036 0.30234 0.34283 Eigenvalues --- 0.34451 0.37777 0.39492 0.41024 0.42364 Eigenvalues --- 0.50435 0.51321 0.57460 0.76753 0.93404 Eigenvalues --- 0.94280 1.060501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 1.373444 Eigenvector: 1 R1 -0.10379 R2 0.33383 R3 -0.07740 R4 -0.00429 R5 0.33383 R6 -0.07740 R7 -0.00429 R8 -0.31177 R9 -0.02789 R10 -0.31177 R11 -0.02789 R12 -0.04103 R13 -0.04103 R14 0.49394 R15 0.49394 A1 -0.05473 A2 -0.01762 A3 0.01181 A4 0.03564 A5 0.00941 A6 0.01396 A7 -0.05473 A8 -0.01762 A9 0.01181 A10 0.03564 A11 0.00941 A12 0.01396 A13 -0.08479 A14 0.00270 A15 0.08073 A16 -0.08479 A17 0.00270 A18 0.08073 A19 0.00335 A20 0.00335 A21 -0.04843 A22 -0.04843 D1 -0.00000 D2 0.00025 D3 0.01396 D4 -0.00025 D5 -0.00000 D6 0.01371 D7 -0.01396 D8 -0.01371 D9 0.00000 D10 0.03751 D11 -0.00312 D12 0.00676 D13 -0.03388 D14 0.04993 D15 0.00930 D16 -0.02283 D17 0.03178 D18 -0.01074 D19 -0.03751 D20 0.00312 D21 -0.00676 D22 0.03388 D23 -0.04993 D24 -0.00930 D25 0.02283 D26 -0.03178 D27 0.01074 D28 0.02605 D29 0.06746 D30 -0.02605 D31 -0.06746 Eigenvalue 2 out of range, new value = 0.003575 Eigenvector: 1 R1 -0.00686 R2 -0.00847 R3 0.00627 R4 -0.00188 R5 -0.00847 R6 0.00627 R7 -0.00188 R8 -0.02581 R9 0.00683 R10 -0.02581 R11 0.00683 R12 0.00576 R13 0.00576 R14 -0.00062 R15 -0.00062 A1 -0.02261 A2 0.00657 A3 -0.00128 A4 0.01638 A5 0.01068 A6 -0.01012 A7 -0.02261 A8 0.00657 A9 -0.00128 A10 0.01638 A11 0.01068 A12 -0.01012 A13 0.02879 A14 -0.02904 A15 0.00076 A16 0.02879 A17 -0.02904 A18 0.00076 A19 -0.00393 A20 -0.00393 A21 -0.01017 A22 -0.01017 D1 0.00000 D2 0.01042 D3 0.00123 D4 -0.01042 D5 0.00000 D6 -0.00919 D7 -0.00123 D8 0.00919 D9 0.00000 D10 -0.07893 D11 -0.06299 D12 -0.07402 D13 -0.05808 D14 -0.07041 D15 -0.05447 D16 0.39162 D17 0.40547 D18 0.38779 D19 0.07893 D20 0.06299 D21 0.07402 D22 0.05808 D23 0.07041 D24 0.05447 D25 -0.39162 D26 -0.40547 D27 -0.38779 D28 0.02790 D29 0.01308 D30 -0.02790 D31 -0.01308 Quadratic step=3.351D+00 exceeds max=1.000D+00 adjusted using Lamda=-9.398D-04. Angle between NR and scaled steps= 23.77 degrees. Angle between quadratic step and forces= 65.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10283034 RMS(Int)= 0.03612991 Iteration 2 RMS(Cart)= 0.03363070 RMS(Int)= 0.00204573 Iteration 3 RMS(Cart)= 0.00186335 RMS(Int)= 0.00002929 Iteration 4 RMS(Cart)= 0.00000439 RMS(Int)= 0.00002917 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88341 -0.00078 0.00000 0.00174 0.00174 2.88516 R2 2.89783 -0.00183 0.00000 -0.01393 -0.01393 2.88390 R3 2.68966 0.00008 0.00000 -0.00145 -0.00145 2.68821 R4 2.06783 0.00014 0.00000 0.00215 0.00215 2.06998 R5 2.89783 -0.00183 0.00000 -0.01393 -0.01393 2.88390 R6 2.68966 0.00008 0.00000 -0.00145 -0.00145 2.68821 R7 2.06783 0.00014 0.00000 0.00215 0.00215 2.06998 R8 2.54740 0.00058 0.00000 -0.00487 -0.00487 2.54253 R9 2.28935 0.00053 0.00000 0.00450 0.00450 2.29384 R10 2.54740 0.00058 0.00000 -0.00487 -0.00487 2.54253 R11 2.28935 0.00053 0.00000 0.00450 0.00450 2.29384 R12 1.82666 0.00132 0.00000 0.00477 0.00477 1.83143 R13 1.82666 0.00132 0.00000 0.00477 0.00477 1.83143 R14 1.84874 -0.00186 0.00000 -0.01122 -0.01122 1.83752 R15 1.84874 -0.00186 0.00000 -0.01122 -0.01122 1.83752 A1 1.91900 -0.00067 0.00000 -0.00533 -0.00539 1.91361 A2 1.91594 -0.00049 0.00000 0.01637 0.01637 1.93231 A3 1.90127 0.00022 0.00000 -0.00320 -0.00322 1.89805 A4 1.87160 0.00104 0.00000 0.00413 0.00412 1.87572 A5 1.89957 0.00020 0.00000 -0.00584 -0.00587 1.89370 A6 1.95620 -0.00031 0.00000 -0.00635 -0.00634 1.94987 A7 1.91900 -0.00067 0.00000 -0.00533 -0.00539 1.91361 A8 1.91594 -0.00049 0.00000 0.01637 0.01637 1.93231 A9 1.90127 0.00022 0.00000 -0.00320 -0.00322 1.89805 A10 1.87160 0.00104 0.00000 0.00413 0.00412 1.87572 A11 1.89957 0.00020 0.00000 -0.00584 -0.00587 1.89370 A12 1.95620 -0.00031 0.00000 -0.00635 -0.00634 1.94987 A13 1.93879 0.00118 0.00000 0.01001 0.00993 1.94873 A14 2.19010 -0.00093 0.00000 -0.00653 -0.00661 2.18350 A15 2.15372 -0.00025 0.00000 -0.00277 -0.00284 2.15088 A16 1.93879 0.00118 0.00000 0.01001 0.00993 1.94873 A17 2.19010 -0.00093 0.00000 -0.00653 -0.00661 2.18350 A18 2.15372 -0.00025 0.00000 -0.00277 -0.00284 2.15088 A19 1.88199 -0.00032 0.00000 -0.00925 -0.00925 1.87275 A20 1.88199 -0.00032 0.00000 -0.00925 -0.00925 1.87275 A21 1.86184 -0.00049 0.00000 -0.00162 -0.00162 1.86022 A22 1.86184 -0.00049 0.00000 -0.00162 -0.00162 1.86022 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D2 -1.08663 0.00058 0.00000 0.01167 0.01166 -1.07497 D3 1.06138 0.00002 0.00000 0.01223 0.01222 1.07360 D4 1.08663 -0.00058 0.00000 -0.01167 -0.01166 1.07497 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.99358 -0.00056 0.00000 0.00057 0.00057 -0.99302 D7 -1.06138 -0.00002 0.00000 -0.01223 -0.01222 -1.07360 D8 0.99358 0.00056 0.00000 -0.00057 -0.00057 0.99302 D9 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 2.85507 0.00027 0.00000 0.16319 0.16321 3.01829 D11 -0.32196 0.00028 0.00000 0.18515 0.18516 -0.13680 D12 -1.34584 -0.00008 0.00000 0.18232 0.18233 -1.16352 D13 1.76031 -0.00007 0.00000 0.20429 0.20428 1.96459 D14 0.77382 0.00028 0.00000 0.17379 0.17379 0.94760 D15 -2.40322 0.00029 0.00000 0.19576 0.19574 -2.20748 D16 -1.94926 0.00101 0.00000 0.31374 0.31379 -1.63547 D17 2.24970 0.00149 0.00000 0.30855 0.30851 2.55821 D18 0.16604 0.00075 0.00000 0.31679 0.31678 0.48281 D19 -2.85507 -0.00027 0.00000 -0.16319 -0.16321 -3.01829 D20 0.32196 -0.00028 0.00000 -0.18515 -0.18516 0.13680 D21 1.34584 0.00008 0.00000 -0.18232 -0.18233 1.16352 D22 -1.76031 0.00007 0.00000 -0.20429 -0.20428 -1.96459 D23 -0.77382 -0.00028 0.00000 -0.17379 -0.17379 -0.94760 D24 2.40322 -0.00029 0.00000 -0.19576 -0.19574 2.20748 D25 1.94926 -0.00101 0.00000 -0.31374 -0.31379 1.63547 D26 -2.24970 -0.00149 0.00000 -0.30855 -0.30851 -2.55821 D27 -0.16604 -0.00075 0.00000 -0.31679 -0.31678 -0.48281 D28 3.07914 -0.00006 0.00000 0.00489 0.00492 3.08406 D29 -0.02788 -0.00005 0.00000 -0.01643 -0.01645 -0.04434 D30 -3.07914 0.00006 0.00000 -0.00489 -0.00492 -3.08406 D31 0.02788 0.00005 0.00000 0.01643 0.01645 0.04434 Item Value Threshold Converged? Maximum Force 0.001864 0.002500 YES RMS Force 0.000746 0.001667 YES Maximum Displacement 0.382992 0.010000 NO RMS Displacement 0.115827 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526759 0.000000 3 C 1.526095 2.495264 0.000000 4 C 2.495264 1.526095 3.844427 0.000000 5 O 1.422539 2.427130 2.378256 2.912523 0.000000 6 O 2.427130 1.422539 2.912523 2.378256 3.673985 7 O 2.377923 3.691938 1.345448 4.868162 2.839268 8 O 3.691938 2.377923 4.868162 1.345448 4.099642 9 O 2.435776 2.778074 1.213850 4.289707 3.300064 10 O 2.778074 2.435776 4.289707 1.213850 2.888575 11 H 1.095384 2.146163 2.142366 2.727722 2.092068 12 H 2.146163 1.095384 2.727722 2.142366 2.648154 13 H 1.944954 2.851711 3.150839 2.865594 0.969151 14 H 2.851711 1.944954 2.865594 3.150839 4.069329 15 H 3.209154 4.363772 1.871499 5.662418 3.672865 16 H 4.363772 3.209154 5.662418 1.871499 4.629776 6 7 8 9 10 6 O 0.000000 7 O 4.099642 0.000000 8 O 2.839268 6.019871 0.000000 9 O 2.888575 2.252536 5.052792 0.000000 10 O 3.300064 5.052792 2.252536 4.997040 0.000000 11 H 2.648154 2.596952 4.001956 3.147321 2.686999 12 H 2.092068 4.001956 2.596952 2.686999 3.147321 13 H 4.069329 3.455044 4.114816 4.156802 2.440453 14 H 0.969151 4.114816 3.455044 2.440453 4.156802 15 H 4.629776 0.972373 6.734211 2.290191 5.951127 16 H 3.672865 6.734211 0.972373 5.951127 2.290191 11 12 13 14 15 11 H 0.000000 12 H 3.046436 0.000000 13 H 2.168335 3.269299 0.000000 14 H 3.269299 2.168335 4.636725 0.000000 15 H 3.500652 4.534480 4.365578 4.457243 0.000000 16 H 4.534480 3.500652 4.457243 4.365578 7.506754 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760500 -0.061900 0.023578 2 6 0 -0.760500 0.061900 -0.023578 3 6 0 1.158069 -1.533248 -0.054144 4 6 0 -1.158069 1.533248 0.054144 5 8 0 1.269586 0.453966 1.247640 6 8 0 -1.269586 -0.453966 -1.247640 7 8 0 2.490263 -1.682125 -0.169576 8 8 0 -2.490263 1.682125 0.169576 9 8 0 0.385906 -2.468533 -0.004769 10 8 0 -0.385906 2.468533 0.004769 11 1 0 1.183157 0.458581 -0.842637 12 1 0 -1.183157 -0.458581 0.842637 13 1 0 1.508264 1.380429 1.092869 14 1 0 -1.508264 -1.380429 -1.092869 15 1 0 2.664532 -2.638699 -0.159300 16 1 0 -2.664532 2.638699 0.159300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5336827 0.8747206 0.7109456 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.1332464605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -607.369822650 A.U. after 13 cycles Convg = 0.4617D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003618378 RMS 0.001121631 Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.97D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -1.44743 -0.00130 0.00089 0.00230 0.01298 Eigenvalues --- 0.01380 0.02017 0.03965 0.04013 0.04858 Eigenvalues --- 0.05330 0.05467 0.05621 0.05884 0.07764 Eigenvalues --- 0.07959 0.13172 0.16000 0.16000 0.17052 Eigenvalues --- 0.17304 0.17938 0.18741 0.19769 0.21374 Eigenvalues --- 0.24999 0.25000 0.26290 0.29061 0.34283 Eigenvalues --- 0.34456 0.37777 0.39273 0.41024 0.41850 Eigenvalues --- 0.50601 0.51321 0.57198 0.76753 0.93404 Eigenvalues --- 0.94280 1.059131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 1.447432 Eigenvector: 1 R1 -0.07795 R2 0.33872 R3 -0.08784 R4 -0.00049 R5 0.33872 R6 -0.08784 R7 -0.00049 R8 -0.30118 R9 -0.02697 R10 -0.30118 R11 -0.02697 R12 -0.04717 R13 -0.04717 R14 0.50226 R15 0.50226 A1 -0.04222 A2 -0.01354 A3 0.00774 A4 0.02524 A5 0.00520 A6 0.01656 A7 -0.04222 A8 -0.01354 A9 0.00774 A10 0.02524 A11 0.00520 A12 0.01656 A13 -0.08447 A14 0.00915 A15 0.07485 A16 -0.08447 A17 0.00915 A18 0.07485 A19 -0.01355 A20 -0.01355 A21 -0.04073 A22 -0.04073 D1 -0.00000 D2 -0.00350 D3 0.01362 D4 0.00350 D5 -0.00000 D6 0.01712 D7 -0.01362 D8 -0.01712 D9 0.00000 D10 0.03309 D11 -0.00463 D12 0.00760 D13 -0.03012 D14 0.04500 D15 0.00728 D16 -0.01316 D17 0.03046 D18 -0.00136 D19 -0.03309 D20 0.00463 D21 -0.00760 D22 0.03012 D23 -0.04500 D24 -0.00728 D25 0.01316 D26 -0.03046 D27 0.00136 D28 0.02872 D29 0.06617 D30 -0.02872 D31 -0.06617 Eigenvalue 2 out of range, new value = 0.001295 Eigenvector: 1 R1 0.01899 R2 -0.01328 R3 -0.00588 R4 0.00462 R5 -0.01328 R6 -0.00588 R7 0.00462 R8 -0.00372 R9 0.00650 R10 -0.00372 R11 0.00650 R12 0.00482 R13 0.00482 R14 -0.00879 R15 -0.00879 A1 -0.00016 A2 0.01927 A3 -0.00558 A4 0.00244 A5 -0.00942 A6 -0.00694 A7 -0.00016 A8 0.01927 A9 -0.00558 A10 0.00244 A11 -0.00942 A12 -0.00694 A13 0.01893 A14 -0.01084 A15 -0.00776 A16 0.01893 A17 -0.01084 A18 -0.00776 A19 -0.03402 A20 -0.03402 A21 0.00048 A22 0.00048 D1 0.00000 D2 0.01467 D3 0.01478 D4 -0.01467 D5 0.00000 D6 0.00012 D7 -0.01478 D8 -0.00012 D9 0.00000 D10 0.09394 D11 0.12097 D12 0.11857 D13 0.14560 D14 0.10632 D15 0.13336 D16 0.37259 D17 0.36015 D18 0.37415 D19 -0.09394 D20 -0.12097 D21 -0.11857 D22 -0.14560 D23 -0.10632 D24 -0.13336 D25 -0.37259 D26 -0.36015 D27 -0.37415 D28 0.01980 D29 -0.00660 D30 -0.01980 D31 0.00660 DIIS coeff's: 2.59377 -1.59377 Cosine: 0.980 > 0.970 Length: 1.904 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.159 Iteration 1 RMS(Cart)= 0.06678988 RMS(Int)= 0.06009429 Iteration 2 RMS(Cart)= 0.05468070 RMS(Int)= 0.00573689 Iteration 3 RMS(Cart)= 0.00555573 RMS(Int)= 0.00005744 Iteration 4 RMS(Cart)= 0.00003687 RMS(Int)= 0.00005258 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88516 0.00214 0.00044 0.01711 0.01755 2.90270 R2 2.88390 0.00138 -0.00352 -0.00942 -0.01294 2.87096 R3 2.68821 -0.00238 -0.00037 -0.00486 -0.00523 2.68298 R4 2.06998 0.00078 0.00054 0.00393 0.00448 2.07445 R5 2.88390 0.00138 -0.00352 -0.00942 -0.01294 2.87096 R6 2.68821 -0.00238 -0.00037 -0.00486 -0.00523 2.68298 R7 2.06998 0.00078 0.00054 0.00393 0.00448 2.07445 R8 2.54253 -0.00024 -0.00123 -0.00867 -0.00990 2.53263 R9 2.29384 0.00075 0.00114 0.00650 0.00764 2.30148 R10 2.54253 -0.00024 -0.00123 -0.00867 -0.00990 2.53263 R11 2.29384 0.00075 0.00114 0.00650 0.00764 2.30148 R12 1.83143 0.00029 0.00121 0.00515 0.00636 1.83779 R13 1.83143 0.00029 0.00121 0.00515 0.00636 1.83779 R14 1.83752 0.00362 -0.00284 -0.00277 -0.00561 1.83191 R15 1.83752 0.00362 -0.00284 -0.00277 -0.00561 1.83191 A1 1.91361 0.00049 -0.00136 -0.00340 -0.00488 1.90873 A2 1.93231 -0.00027 0.00414 0.01156 0.01569 1.94801 A3 1.89805 -0.00017 -0.00082 -0.00535 -0.00618 1.89187 A4 1.87572 0.00006 0.00104 0.00765 0.00865 1.88437 A5 1.89370 -0.00023 -0.00148 -0.00275 -0.00427 1.88942 A6 1.94987 0.00013 -0.00160 -0.00785 -0.00941 1.94046 A7 1.91361 0.00049 -0.00136 -0.00340 -0.00488 1.90873 A8 1.93231 -0.00027 0.00414 0.01156 0.01569 1.94801 A9 1.89805 -0.00017 -0.00082 -0.00535 -0.00618 1.89187 A10 1.87572 0.00006 0.00104 0.00765 0.00865 1.88437 A11 1.89370 -0.00023 -0.00148 -0.00275 -0.00427 1.88942 A12 1.94987 0.00013 -0.00160 -0.00785 -0.00941 1.94046 A13 1.94873 0.00085 0.00251 0.02368 0.02608 1.97481 A14 2.18350 -0.00028 -0.00167 -0.01637 -0.01815 2.16534 A15 2.15088 -0.00057 -0.00072 -0.00707 -0.00791 2.14297 A16 1.94873 0.00085 0.00251 0.02368 0.02608 1.97481 A17 2.18350 -0.00028 -0.00167 -0.01637 -0.01815 2.16534 A18 2.15088 -0.00057 -0.00072 -0.00707 -0.00791 2.14297 A19 1.87275 -0.00293 -0.00234 -0.03530 -0.03764 1.83511 A20 1.87275 -0.00293 -0.00234 -0.03530 -0.03764 1.83511 A21 1.86022 0.00012 -0.00041 -0.00250 -0.00291 1.85731 A22 1.86022 0.00012 -0.00041 -0.00250 -0.00291 1.85731 D1 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.07497 0.00022 0.00295 0.01435 0.01730 -1.05767 D3 1.07360 0.00009 0.00309 0.00846 0.01152 1.08513 D4 1.07497 -0.00022 -0.00295 -0.01435 -0.01730 1.05767 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -0.99302 -0.00013 0.00014 -0.00590 -0.00578 -0.99879 D7 -1.07360 -0.00009 -0.00309 -0.00846 -0.01152 -1.08513 D8 0.99302 0.00013 -0.00014 0.00590 0.00578 0.99879 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D10 3.01829 0.00009 0.04131 0.00216 0.04351 3.06180 D11 -0.13680 0.00016 0.04686 0.02203 0.06888 -0.06792 D12 -1.16352 0.00009 0.04614 0.01874 0.06491 -1.09861 D13 1.96459 0.00016 0.05170 0.03861 0.09028 2.05486 D14 0.94760 0.00015 0.04398 0.01220 0.05620 1.00380 D15 -2.20748 0.00022 0.04954 0.03207 0.08156 -2.12592 D16 -1.63547 0.00187 0.07941 0.31886 0.39836 -1.23710 D17 2.55821 0.00139 0.07808 0.31160 0.38959 2.94780 D18 0.48281 0.00155 0.08017 0.31471 0.39487 0.87768 D19 -3.01829 -0.00009 -0.04131 -0.00216 -0.04351 -3.06180 D20 0.13680 -0.00016 -0.04686 -0.02203 -0.06888 0.06792 D21 1.16352 -0.00009 -0.04614 -0.01874 -0.06491 1.09861 D22 -1.96459 -0.00016 -0.05170 -0.03861 -0.09028 -2.05486 D23 -0.94760 -0.00015 -0.04398 -0.01220 -0.05620 -1.00380 D24 2.20748 -0.00022 -0.04954 -0.03207 -0.08156 2.12592 D25 1.63547 -0.00187 -0.07941 -0.31886 -0.39836 1.23710 D26 -2.55821 -0.00139 -0.07808 -0.31160 -0.38959 -2.94780 D27 -0.48281 -0.00155 -0.08017 -0.31471 -0.39487 -0.87768 D28 3.08406 0.00046 0.00124 0.02581 0.02714 3.11120 D29 -0.04434 0.00039 -0.00416 0.00648 0.00224 -0.04210 D30 -3.08406 -0.00046 -0.00124 -0.02581 -0.02714 -3.11120 D31 0.04434 -0.00039 0.00416 -0.00648 -0.00224 0.04210 Item Value Threshold Converged? Maximum Force 0.003618 0.002500 NO RMS Force 0.001122 0.001667 YES Maximum Displacement 0.550344 0.010000 NO RMS Displacement 0.108857 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536045 0.000000 3 C 1.519247 2.492973 0.000000 4 C 2.492973 1.519247 3.832313 0.000000 5 O 1.419772 2.445754 2.377931 2.916590 0.000000 6 O 2.445754 1.419772 2.916590 2.377931 3.692627 7 O 2.388536 3.702540 1.340209 4.876612 2.828261 8 O 3.702540 2.388536 4.876612 1.340209 4.129513 9 O 2.421604 2.747431 1.217890 4.253573 3.328116 10 O 2.747431 2.421604 4.253573 1.217890 2.823867 11 H 1.097753 2.151462 2.134963 2.727522 2.084954 12 H 2.151462 1.097753 2.727522 2.134963 2.669241 13 H 1.919106 2.656735 3.197247 2.585037 0.972517 14 H 2.656735 1.919106 2.585037 3.197247 3.928543 15 H 3.209864 4.354970 1.862862 5.653523 3.675799 16 H 4.354970 3.209864 5.653523 1.862862 4.625529 6 7 8 9 10 6 O 0.000000 7 O 4.129513 0.000000 8 O 2.828261 6.038906 0.000000 9 O 2.823867 2.246552 5.041828 0.000000 10 O 3.328116 5.041828 2.246552 4.946278 0.000000 11 H 2.669241 2.633895 3.993861 3.113195 2.682345 12 H 2.084954 3.993861 2.633895 2.682345 3.113195 13 H 3.928543 3.636424 3.817343 4.150859 2.136515 14 H 0.972517 3.817343 3.636424 2.136515 4.150859 15 H 4.625529 0.969406 6.736744 2.275930 5.928090 16 H 3.675799 6.736744 0.969406 5.928090 2.275930 11 12 13 14 15 11 H 0.000000 12 H 3.050945 0.000000 13 H 2.233356 3.037720 0.000000 14 H 3.037720 2.233356 4.372983 0.000000 15 H 3.517692 4.513230 4.540074 4.127771 0.000000 16 H 4.513230 3.517692 4.127771 4.540074 7.495235 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765415 -0.063155 0.003127 2 6 0 -0.765415 0.063155 -0.003127 3 6 0 1.149973 -1.531239 -0.067258 4 6 0 -1.149973 1.531239 0.067258 5 8 0 1.330225 0.481268 1.186489 6 8 0 -1.330225 -0.481268 -1.186489 7 8 0 2.472481 -1.725365 -0.164467 8 8 0 -2.472481 1.725365 0.164467 9 8 0 0.348325 -2.447951 -0.051213 10 8 0 -0.348325 2.447951 0.051213 11 1 0 1.158073 0.438434 -0.890904 12 1 0 -1.158073 -0.438434 0.890904 13 1 0 1.217034 1.443529 1.102633 14 1 0 -1.217034 -1.443529 -1.102633 15 1 0 2.608521 -2.685130 -0.174167 16 1 0 -2.608521 2.685130 0.174167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5529639 0.8836775 0.7091089 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8954461293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.372582433 A.U. after 14 cycles Convg = 0.4964D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006776058 RMS 0.001767486 Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.68D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -1.42132 0.00044 0.00230 0.00863 0.01298 Eigenvalues --- 0.01380 0.02024 0.03973 0.04013 0.04890 Eigenvalues --- 0.05363 0.05482 0.05503 0.05783 0.07953 Eigenvalues --- 0.08012 0.13286 0.16000 0.16000 0.17281 Eigenvalues --- 0.17366 0.18345 0.18903 0.19928 0.21854 Eigenvalues --- 0.24999 0.25000 0.26310 0.29122 0.34283 Eigenvalues --- 0.34470 0.37777 0.39302 0.41024 0.41876 Eigenvalues --- 0.50636 0.51321 0.57227 0.76753 0.93404 Eigenvalues --- 0.94280 1.059201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 1.421321 Eigenvector: 1 R1 -0.07752 R2 0.33843 R3 -0.08847 R4 -0.00045 R5 0.33843 R6 -0.08847 R7 -0.00045 R8 -0.30193 R9 -0.02655 R10 -0.30193 R11 -0.02655 R12 -0.04746 R13 -0.04746 R14 0.50230 R15 0.50230 A1 -0.04258 A2 -0.01400 A3 0.00710 A4 0.02672 A5 0.00547 A6 0.01657 A7 -0.04258 A8 -0.01400 A9 0.00710 A10 0.02672 A11 0.00547 A12 0.01657 A13 -0.08141 A14 0.00738 A15 0.07444 A16 -0.08141 A17 0.00738 A18 0.07444 A19 -0.01543 A20 -0.01543 A21 -0.04119 A22 -0.04119 D1 -0.00000 D2 -0.00331 D3 0.01328 D4 0.00331 D5 -0.00000 D6 0.01659 D7 -0.01328 D8 -0.01659 D9 0.00000 D10 0.03218 D11 -0.00577 D12 0.00608 D13 -0.03188 D14 0.04437 D15 0.00641 D16 -0.01273 D17 0.03103 D18 -0.00179 D19 -0.03218 D20 0.00577 D21 -0.00608 D22 0.03188 D23 -0.04437 D24 -0.00641 D25 0.01273 D26 -0.03103 D27 0.00179 D28 0.02935 D29 0.06625 D30 -0.02935 D31 -0.06625 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.69253 0.30747 Cosine: 0.999 > 0.970 Length: 0.958 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.10523870 RMS(Int)= 0.02400720 Iteration 2 RMS(Cart)= 0.02709089 RMS(Int)= 0.00050948 Iteration 3 RMS(Cart)= 0.00047596 RMS(Int)= 0.00022415 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90270 0.00245 -0.00220 0.03541 0.03321 2.93591 R2 2.87096 0.00343 0.00162 -0.00418 -0.00256 2.86840 R3 2.68298 -0.00279 0.00066 -0.01567 -0.01502 2.66796 R4 2.07445 0.00113 -0.00056 0.00797 0.00740 2.08186 R5 2.87096 0.00343 0.00162 -0.00418 -0.00256 2.86840 R6 2.68298 -0.00279 0.00066 -0.01567 -0.01502 2.66796 R7 2.07445 0.00113 -0.00056 0.00797 0.00740 2.08186 R8 2.53263 -0.00001 0.00124 0.01693 0.01817 2.55080 R9 2.30148 0.00034 -0.00096 0.00207 0.00111 2.30259 R10 2.53263 -0.00001 0.00124 0.01693 0.01817 2.55080 R11 2.30148 0.00034 -0.00096 0.00207 0.00111 2.30259 R12 1.83779 0.00088 -0.00080 -0.00089 -0.00169 1.83611 R13 1.83779 0.00088 -0.00080 -0.00089 -0.00169 1.83611 R14 1.83191 0.00678 0.00070 -0.00462 -0.00391 1.82800 R15 1.83191 0.00678 0.00070 -0.00462 -0.00391 1.82800 A1 1.90873 0.00165 0.00061 0.02302 0.02374 1.93247 A2 1.94801 0.00041 -0.00197 0.03081 0.02887 1.97687 A3 1.89187 0.00010 0.00077 -0.00319 -0.00228 1.88959 A4 1.88437 -0.00146 -0.00109 -0.02182 -0.02350 1.86087 A5 1.88942 -0.00093 0.00054 -0.03189 -0.03146 1.85796 A6 1.94046 0.00022 0.00118 0.00169 0.00225 1.94271 A7 1.90873 0.00165 0.00061 0.02302 0.02374 1.93247 A8 1.94801 0.00041 -0.00197 0.03081 0.02887 1.97687 A9 1.89187 0.00010 0.00077 -0.00319 -0.00228 1.88959 A10 1.88437 -0.00146 -0.00109 -0.02182 -0.02350 1.86087 A11 1.88942 -0.00093 0.00054 -0.03189 -0.03146 1.85796 A12 1.94046 0.00022 0.00118 0.00169 0.00225 1.94271 A13 1.97481 -0.00308 -0.00327 -0.00895 -0.01232 1.96249 A14 2.16534 0.00275 0.00228 0.01803 0.02021 2.18555 A15 2.14297 0.00033 0.00099 -0.00941 -0.00851 2.13446 A16 1.97481 -0.00308 -0.00327 -0.00895 -0.01232 1.96249 A17 2.16534 0.00275 0.00228 0.01803 0.02021 2.18555 A18 2.14297 0.00033 0.00099 -0.00941 -0.00851 2.13446 A19 1.83511 -0.00173 0.00472 -0.03994 -0.03521 1.79989 A20 1.83511 -0.00173 0.00472 -0.03994 -0.03521 1.79989 A21 1.85731 0.00074 0.00037 0.01373 0.01410 1.87141 A22 1.85731 0.00074 0.00037 0.01373 0.01410 1.87141 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05767 -0.00048 -0.00217 0.00717 0.00534 -1.05233 D3 1.08513 0.00013 -0.00145 0.02716 0.02588 1.11100 D4 1.05767 0.00048 0.00217 -0.00717 -0.00534 1.05233 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.99879 0.00061 0.00072 0.01998 0.02054 -0.97826 D7 -1.08513 -0.00013 0.00145 -0.02716 -0.02588 -1.11100 D8 0.99879 -0.00061 -0.00072 -0.01998 -0.02054 0.97826 D9 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D10 3.06180 0.00091 -0.00546 0.22870 0.22320 -2.99818 D11 -0.06792 0.00082 -0.00864 0.25877 0.25022 0.18231 D12 -1.09861 0.00150 -0.00814 0.26657 0.25798 -0.84062 D13 2.05486 0.00140 -0.01133 0.29665 0.28501 2.33987 D14 1.00380 0.00039 -0.00705 0.23789 0.23112 1.23492 D15 -2.12592 0.00030 -0.01023 0.26797 0.25815 -1.86777 D16 -1.23710 -0.00004 -0.04999 0.24594 0.19571 -1.04140 D17 2.94780 -0.00138 -0.04888 0.21298 0.16423 3.11203 D18 0.87768 0.00053 -0.04955 0.26438 0.21495 1.09263 D19 -3.06180 -0.00091 0.00546 -0.22870 -0.22320 2.99818 D20 0.06792 -0.00082 0.00864 -0.25877 -0.25022 -0.18231 D21 1.09861 -0.00150 0.00814 -0.26657 -0.25798 0.84062 D22 -2.05486 -0.00140 0.01133 -0.29665 -0.28501 -2.33987 D23 -1.00380 -0.00039 0.00705 -0.23789 -0.23112 -1.23492 D24 2.12592 -0.00030 0.01023 -0.26797 -0.25815 1.86777 D25 1.23710 0.00004 0.04999 -0.24594 -0.19571 1.04140 D26 -2.94780 0.00138 0.04888 -0.21298 -0.16423 -3.11203 D27 -0.87768 -0.00053 0.04955 -0.26438 -0.21495 -1.09263 D28 3.11120 0.00022 -0.00340 -0.00052 -0.00413 3.10707 D29 -0.04210 0.00033 -0.00028 -0.02994 -0.03002 -0.07211 D30 -3.11120 -0.00022 0.00340 0.00052 0.00413 -3.10707 D31 0.04210 -0.00033 0.00028 0.02994 0.03002 0.07211 Item Value Threshold Converged? Maximum Force 0.006776 0.002500 NO RMS Force 0.001767 0.001667 NO Maximum Displacement 0.469311 0.010000 NO RMS Displacement 0.127136 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553616 0.000000 3 C 1.517892 2.527172 0.000000 4 C 2.527172 1.517892 3.868781 0.000000 5 O 1.411826 2.477867 2.350137 2.981074 0.000000 6 O 2.477867 1.411826 2.981074 2.350137 3.721886 7 O 2.385452 3.732037 1.349826 4.906457 2.659735 8 O 3.732037 2.385452 4.906457 1.349826 4.273598 9 O 2.433546 2.816478 1.218479 4.318203 3.403222 10 O 2.816478 2.433546 4.318203 1.218479 2.827035 11 H 1.101671 2.168018 2.113041 2.779552 2.082634 12 H 2.168018 1.101671 2.779552 2.113041 2.701106 13 H 1.886890 2.571706 3.167524 2.533316 0.971625 14 H 2.571706 1.886890 2.533316 3.167524 3.866436 15 H 3.212833 4.399191 1.879107 5.693945 3.546523 16 H 4.399191 3.212833 5.693945 1.879107 4.776684 6 7 8 9 10 6 O 0.000000 7 O 4.273598 0.000000 8 O 2.659735 6.068215 0.000000 9 O 2.827035 2.250388 5.098549 0.000000 10 O 3.403222 5.098549 2.250388 5.029480 0.000000 11 H 2.701106 2.702591 3.976775 3.022777 2.866666 12 H 2.082634 3.976775 2.702591 2.866666 3.022777 13 H 3.866436 3.553830 3.840452 4.172857 2.049941 14 H 0.971625 3.840452 3.553830 2.049941 4.172857 15 H 4.776684 0.967336 6.778215 2.290817 5.989016 16 H 3.546523 6.778215 0.967336 5.989016 2.290817 11 12 13 14 15 11 H 0.000000 12 H 3.068264 0.000000 13 H 2.277579 2.913231 0.000000 14 H 2.913231 2.277579 4.234894 0.000000 15 H 3.558305 4.529228 4.472229 4.175482 0.000000 16 H 4.529228 3.558305 4.175482 4.472229 7.545637 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771421 -0.079360 -0.045188 2 6 0 -0.771421 0.079360 0.045188 3 6 0 1.156811 -1.545374 -0.124394 4 6 0 -1.156811 1.545374 0.124394 5 8 0 1.453482 0.457899 1.068095 6 8 0 -1.453482 -0.457899 -1.068095 7 8 0 2.489776 -1.733827 -0.025807 8 8 0 -2.489776 1.733827 0.025807 9 8 0 0.380110 -2.467731 -0.299562 10 8 0 -0.380110 2.467731 0.299562 11 1 0 1.111737 0.383954 -0.984978 12 1 0 -1.111737 -0.383954 0.984978 13 1 0 1.194724 1.394337 1.054533 14 1 0 -1.194724 -1.394337 -1.054533 15 1 0 2.646972 -2.687912 -0.053191 16 1 0 -2.646972 2.687912 0.053191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5674119 0.8810498 0.6845912 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.3478801373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.373156378 A.U. after 14 cycles Convg = 0.8587D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008876317 RMS 0.003677300 Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.04D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -1.42264 0.00204 0.00230 0.00706 0.01298 Eigenvalues --- 0.01380 0.02010 0.03979 0.04013 0.04845 Eigenvalues --- 0.05143 0.05319 0.05382 0.05665 0.08231 Eigenvalues --- 0.08709 0.16000 0.16000 0.16753 0.17562 Eigenvalues --- 0.17701 0.18707 0.20064 0.21385 0.24990 Eigenvalues --- 0.25000 0.26205 0.28222 0.30997 0.34283 Eigenvalues --- 0.34816 0.37777 0.39543 0.41024 0.42050 Eigenvalues --- 0.51321 0.51472 0.57075 0.76753 0.93404 Eigenvalues --- 0.94280 1.058891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 1.422638 Eigenvector: 1 R1 -0.07382 R2 0.34066 R3 -0.09045 R4 -0.00145 R5 0.34066 R6 -0.09045 R7 -0.00145 R8 -0.29968 R9 -0.02680 R10 -0.29968 R11 -0.02680 R12 -0.05183 R13 -0.05183 R14 0.50246 R15 0.50246 A1 -0.03836 A2 -0.01167 A3 0.00459 A4 0.02244 A5 0.00558 A6 0.01783 A7 -0.03836 A8 -0.01167 A9 0.00459 A10 0.02244 A11 0.00558 A12 0.01783 A13 -0.08238 A14 0.01029 A15 0.07337 A16 -0.08238 A17 0.01029 A18 0.07337 A19 -0.02118 A20 -0.02118 A21 -0.03949 A22 -0.03949 D1 -0.00000 D2 -0.00641 D3 0.01191 D4 0.00641 D5 -0.00000 D6 0.01832 D7 -0.01191 D8 -0.01832 D9 0.00000 D10 0.03162 D11 -0.00697 D12 0.00850 D13 -0.03009 D14 0.04323 D15 0.00464 D16 -0.01004 D17 0.02972 D18 0.00088 D19 -0.03162 D20 0.00697 D21 -0.00850 D22 0.03009 D23 -0.04323 D24 -0.00464 D25 0.01004 D26 -0.02972 D27 -0.00088 D28 0.02971 D29 0.06554 D30 -0.02971 D31 -0.06554 Cosine: 0.923 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03090706 RMS(Int)= 0.00073931 Iteration 2 RMS(Cart)= 0.00068203 RMS(Int)= 0.00004930 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00004930 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93591 -0.00680 0.00000 -0.01751 -0.01751 2.91840 R2 2.86840 0.00292 0.00000 -0.00120 -0.00120 2.86720 R3 2.66796 0.00157 0.00000 0.00556 0.00556 2.67353 R4 2.08186 0.00112 0.00000 0.00128 0.00128 2.08313 R5 2.86840 0.00292 0.00000 -0.00120 -0.00120 2.86720 R6 2.66796 0.00157 0.00000 0.00556 0.00556 2.67353 R7 2.08186 0.00112 0.00000 0.00128 0.00128 2.08313 R8 2.55080 -0.00888 0.00000 -0.01066 -0.01066 2.54014 R9 2.30259 -0.00019 0.00000 -0.00108 -0.00108 2.30151 R10 2.55080 -0.00888 0.00000 -0.01066 -0.01066 2.54014 R11 2.30259 -0.00019 0.00000 -0.00108 -0.00108 2.30151 R12 1.83611 0.00520 0.00000 0.00665 0.00665 1.84276 R13 1.83611 0.00520 0.00000 0.00665 0.00665 1.84276 R14 1.82800 0.00815 0.00000 0.00537 0.00537 1.83337 R15 1.82800 0.00815 0.00000 0.00537 0.00537 1.83337 A1 1.93247 -0.00625 0.00000 -0.01315 -0.01308 1.91940 A2 1.97687 -0.00347 0.00000 -0.01397 -0.01390 1.96297 A3 1.88959 0.00209 0.00000 0.00173 0.00171 1.89131 A4 1.86087 0.00782 0.00000 0.02484 0.02477 1.88564 A5 1.85796 0.00042 0.00000 0.00405 0.00400 1.86196 A6 1.94271 -0.00050 0.00000 -0.00257 -0.00272 1.93999 A7 1.93247 -0.00625 0.00000 -0.01315 -0.01308 1.91940 A8 1.97687 -0.00347 0.00000 -0.01397 -0.01390 1.96297 A9 1.88959 0.00209 0.00000 0.00173 0.00171 1.89131 A10 1.86087 0.00782 0.00000 0.02484 0.02477 1.88564 A11 1.85796 0.00042 0.00000 0.00405 0.00400 1.86196 A12 1.94271 -0.00050 0.00000 -0.00257 -0.00272 1.93999 A13 1.96249 0.00078 0.00000 -0.00022 -0.00022 1.96227 A14 2.18555 -0.00388 0.00000 -0.00518 -0.00519 2.18037 A15 2.13446 0.00311 0.00000 0.00522 0.00521 2.13967 A16 1.96249 0.00078 0.00000 -0.00022 -0.00022 1.96227 A17 2.18555 -0.00388 0.00000 -0.00518 -0.00519 2.18037 A18 2.13446 0.00311 0.00000 0.00522 0.00521 2.13967 A19 1.79989 0.00703 0.00000 0.03481 0.03481 1.83470 A20 1.79989 0.00703 0.00000 0.03481 0.03481 1.83470 A21 1.87141 -0.00307 0.00000 -0.00744 -0.00744 1.86397 A22 1.87141 -0.00307 0.00000 -0.00744 -0.00744 1.86397 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05233 0.00324 0.00000 0.01304 0.01309 -1.03924 D3 1.11100 0.00175 0.00000 0.00141 0.00144 1.11244 D4 1.05233 -0.00324 0.00000 -0.01304 -0.01309 1.03924 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.97826 -0.00149 0.00000 -0.01163 -0.01165 -0.98991 D7 -1.11100 -0.00175 0.00000 -0.00141 -0.00144 -1.11244 D8 0.97826 0.00149 0.00000 0.01163 0.01165 0.98991 D9 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D10 -2.99818 0.00152 0.00000 0.02129 0.02133 -2.97685 D11 0.18231 0.00106 0.00000 0.02655 0.02658 0.20889 D12 -0.84062 -0.00146 0.00000 0.01230 0.01221 -0.82842 D13 2.33987 -0.00192 0.00000 0.01755 0.01745 2.35732 D14 1.23492 0.00210 0.00000 0.02384 0.02390 1.25882 D15 -1.86777 0.00164 0.00000 0.02910 0.02915 -1.83862 D16 -1.04140 -0.00230 0.00000 -0.07368 -0.07376 -1.11516 D17 3.11203 0.00226 0.00000 -0.06577 -0.06571 3.04633 D18 1.09263 -0.00249 0.00000 -0.08359 -0.08357 1.00906 D19 2.99818 -0.00152 0.00000 -0.02129 -0.02133 2.97685 D20 -0.18231 -0.00106 0.00000 -0.02655 -0.02658 -0.20889 D21 0.84062 0.00146 0.00000 -0.01230 -0.01221 0.82842 D22 -2.33987 0.00192 0.00000 -0.01755 -0.01745 -2.35732 D23 -1.23492 -0.00210 0.00000 -0.02384 -0.02390 -1.25882 D24 1.86777 -0.00164 0.00000 -0.02910 -0.02915 1.83862 D25 1.04140 0.00230 0.00000 0.07368 0.07376 1.11516 D26 -3.11203 -0.00226 0.00000 0.06577 0.06571 -3.04633 D27 -1.09263 0.00249 0.00000 0.08359 0.08357 -1.00906 D28 3.10707 0.00093 0.00000 0.00238 0.00239 3.10947 D29 -0.07211 0.00119 0.00000 -0.00296 -0.00297 -0.07509 D30 -3.10707 -0.00093 0.00000 -0.00238 -0.00239 -3.10947 D31 0.07211 -0.00119 0.00000 0.00296 0.00297 0.07509 Item Value Threshold Converged? Maximum Force 0.008876 0.002500 NO RMS Force 0.003677 0.001667 NO Maximum Displacement 0.089129 0.010000 NO RMS Displacement 0.030687 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544352 0.000000 3 C 1.517256 2.507563 0.000000 4 C 2.507563 1.517256 3.846408 0.000000 5 O 1.414770 2.461044 2.373409 2.937713 0.000000 6 O 2.461044 1.414770 2.937713 2.373409 3.705618 7 O 2.380173 3.708122 1.344185 4.879905 2.680612 8 O 3.708122 2.380173 4.879905 1.344185 4.231193 9 O 2.429246 2.790515 1.217907 4.290668 3.427102 10 O 2.790515 2.429246 4.290668 1.217907 2.759797 11 H 1.102347 2.161687 2.116010 2.759615 2.083825 12 H 2.161687 1.102347 2.759615 2.116010 2.686824 13 H 1.916308 2.616365 3.201042 2.544769 0.975145 14 H 2.616365 1.916308 2.544769 3.201042 3.903842 15 H 3.207597 4.370982 1.871319 5.665443 3.573292 16 H 4.370982 3.207597 5.665443 1.871319 4.722185 6 7 8 9 10 6 O 0.000000 7 O 4.231193 0.000000 8 O 2.680612 6.037032 0.000000 9 O 2.759797 2.248086 5.066033 0.000000 10 O 3.427102 5.066033 2.248086 4.999140 0.000000 11 H 2.686824 2.712903 3.944437 3.012646 2.848720 12 H 2.083825 3.944437 2.712903 2.848720 3.012646 13 H 3.903842 3.565288 3.851842 4.215337 2.012888 14 H 0.975145 3.851842 3.565288 2.012888 4.215337 15 H 4.722185 0.970177 6.744130 2.283884 5.956612 16 H 3.573292 6.744130 0.970177 5.956612 2.283884 11 12 13 14 15 11 H 0.000000 12 H 3.064489 0.000000 13 H 2.276917 2.972589 0.000000 14 H 2.972589 2.276917 4.318585 0.000000 15 H 3.565899 4.492389 4.491986 4.165189 0.000000 16 H 4.492389 3.565899 4.165189 4.491986 7.510213 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767646 -0.070255 -0.045154 2 6 0 -0.767646 0.070255 0.045154 3 6 0 1.149645 -1.535987 -0.133317 4 6 0 -1.149645 1.535987 0.133317 5 8 0 1.428513 0.488154 1.074225 6 8 0 -1.428513 -0.488154 -1.074225 7 8 0 2.474181 -1.729093 -0.010246 8 8 0 -2.474181 1.729093 0.010246 9 8 0 0.370031 -2.448504 -0.340231 10 8 0 -0.370031 2.448504 0.340231 11 1 0 1.105042 0.401630 -0.982522 12 1 0 -1.105042 -0.401630 0.982522 13 1 0 1.226463 1.441502 1.039426 14 1 0 -1.226463 -1.441502 -1.039426 15 1 0 2.622601 -2.687088 -0.048457 16 1 0 -2.622601 2.687088 0.048457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5554051 0.8957938 0.6907443 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9181892583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.374436990 A.U. after 12 cycles Convg = 0.4587D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005796288 RMS 0.001693714 Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.36D-01 RLast= 2.14D-01 DXMaxT set to 6.41D-01 Eigenvalues --- -1.59214 0.00207 0.00230 0.00750 0.01298 Eigenvalues --- 0.01380 0.02018 0.03944 0.04013 0.04889 Eigenvalues --- 0.05232 0.05398 0.05477 0.05775 0.08072 Eigenvalues --- 0.08408 0.16000 0.16000 0.17241 0.17589 Eigenvalues --- 0.17614 0.18404 0.20086 0.21935 0.24986 Eigenvalues --- 0.25000 0.25303 0.27411 0.32839 0.34283 Eigenvalues --- 0.34911 0.37777 0.39805 0.41024 0.43156 Eigenvalues --- 0.50103 0.51321 0.57635 0.76753 0.93404 Eigenvalues --- 0.94280 1.060571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 1.592139 Eigenvector: 1 R1 -0.04324 R2 0.35284 R3 -0.10580 R4 -0.00695 R5 0.35284 R6 -0.10580 R7 -0.00695 R8 -0.27726 R9 -0.02775 R10 -0.27726 R11 -0.02775 R12 -0.08002 R13 -0.08002 R14 0.50024 R15 0.50024 A1 -0.00808 A2 0.00604 A3 -0.00594 A4 -0.01822 A5 0.00352 A6 0.02244 A7 -0.00808 A8 0.00604 A9 -0.00594 A10 -0.01822 A11 0.00352 A12 0.02244 A13 -0.09289 A14 0.03146 A15 0.06296 A16 -0.09289 A17 0.03146 A18 0.06296 A19 -0.06232 A20 -0.06232 A21 -0.02614 A22 -0.02614 D1 -0.00000 D2 -0.02473 D3 0.00361 D4 0.02473 D5 -0.00000 D6 0.02834 D7 -0.00361 D8 -0.02834 D9 0.00000 D10 0.02655 D11 -0.01316 D12 0.01717 D13 -0.02254 D14 0.03586 D15 -0.00385 D16 0.00090 D17 0.01969 D18 0.01376 D19 -0.02655 D20 0.01316 D21 -0.01717 D22 0.02254 D23 -0.03586 D24 0.00385 D25 -0.00090 D26 -0.01969 D27 -0.01376 D28 0.02692 D29 0.06478 D30 -0.02692 D31 -0.06478 Cosine: -0.135 < 0.670 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.00320 -0.01508 0.02097 -0.00910 Cosine: 1.000 > 0.710 Length: 0.993 GDIIS step was calculated using 4 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01763987 RMS(Int)= 0.00022408 Iteration 2 RMS(Cart)= 0.00021397 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91840 0.00053 -0.00029 0.00517 0.00487 2.92328 R2 2.86720 0.00476 -0.00009 -0.00042 -0.00051 2.86669 R3 2.67353 -0.00291 0.00015 -0.00401 -0.00386 2.66967 R4 2.08313 0.00040 -0.00004 0.00247 0.00243 2.08556 R5 2.86720 0.00476 -0.00009 -0.00042 -0.00051 2.86669 R6 2.67353 -0.00291 0.00015 -0.00401 -0.00386 2.66967 R7 2.08313 0.00040 -0.00004 0.00247 0.00243 2.08556 R8 2.54014 -0.00407 -0.00034 -0.00411 -0.00445 2.53570 R9 2.30151 0.00125 0.00005 0.00248 0.00253 2.30404 R10 2.54014 -0.00407 -0.00034 -0.00411 -0.00445 2.53570 R11 2.30151 0.00125 0.00005 0.00248 0.00253 2.30404 R12 1.84276 0.00010 0.00010 0.00270 0.00280 1.84555 R13 1.84276 0.00010 0.00010 0.00270 0.00280 1.84555 R14 1.83337 0.00580 0.00001 0.00026 0.00027 1.83364 R15 1.83337 0.00580 0.00001 0.00026 0.00027 1.83364 A1 1.91940 0.00053 -0.00037 0.00360 0.00324 1.92264 A2 1.96297 -0.00081 -0.00024 -0.00298 -0.00323 1.95974 A3 1.89131 -0.00064 -0.00002 -0.00876 -0.00879 1.88252 A4 1.88564 0.00011 0.00044 0.00471 0.00515 1.89078 A5 1.86196 -0.00006 0.00035 -0.00107 -0.00073 1.86123 A6 1.93999 0.00092 -0.00012 0.00473 0.00458 1.94457 A7 1.91940 0.00053 -0.00037 0.00360 0.00324 1.92264 A8 1.96297 -0.00081 -0.00024 -0.00298 -0.00323 1.95974 A9 1.89131 -0.00064 -0.00002 -0.00876 -0.00879 1.88252 A10 1.88564 0.00011 0.00044 0.00471 0.00515 1.89078 A11 1.86196 -0.00006 0.00035 -0.00107 -0.00073 1.86123 A12 1.93999 0.00092 -0.00012 0.00473 0.00458 1.94457 A13 1.96227 0.00058 0.00038 0.00703 0.00741 1.96968 A14 2.18037 -0.00061 -0.00042 -0.00414 -0.00457 2.17580 A15 2.13967 0.00007 0.00005 -0.00271 -0.00267 2.13700 A16 1.96227 0.00058 0.00038 0.00703 0.00741 1.96968 A17 2.18037 -0.00061 -0.00042 -0.00414 -0.00457 2.17580 A18 2.13967 0.00007 0.00005 -0.00271 -0.00267 2.13700 A19 1.83470 -0.00190 0.00019 -0.00514 -0.00496 1.82975 A20 1.83470 -0.00190 0.00019 -0.00514 -0.00496 1.82975 A21 1.86397 -0.00109 -0.00022 -0.00353 -0.00375 1.86022 A22 1.86397 -0.00109 -0.00022 -0.00353 -0.00375 1.86022 D1 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D2 -1.03924 -0.00003 0.00014 0.00651 0.00663 -1.03261 D3 1.11244 0.00015 -0.00020 0.00429 0.00410 1.11654 D4 1.03924 0.00003 -0.00014 -0.00651 -0.00663 1.03261 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -0.98991 0.00018 -0.00033 -0.00222 -0.00253 -0.99244 D7 -1.11244 -0.00015 0.00020 -0.00429 -0.00410 -1.11654 D8 0.98991 -0.00018 0.00033 0.00222 0.00253 0.99244 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.97685 0.00074 -0.00219 0.03473 0.03253 -2.94432 D11 0.20889 -0.00027 -0.00226 0.03023 0.02797 0.23686 D12 -0.82842 0.00015 -0.00243 0.03635 0.03392 -0.79449 D13 2.35732 -0.00087 -0.00251 0.03186 0.02936 2.38668 D14 1.25882 0.00126 -0.00216 0.04383 0.04167 1.30050 D15 -1.83862 0.00024 -0.00223 0.03934 0.03711 -1.80151 D16 -1.11516 0.00041 0.00106 0.02023 0.02130 -1.09387 D17 3.04633 0.00019 0.00138 0.01436 0.01576 3.06209 D18 1.00906 -0.00032 0.00077 0.01020 0.01095 1.02001 D19 2.97685 -0.00074 0.00219 -0.03473 -0.03253 2.94432 D20 -0.20889 0.00027 0.00226 -0.03023 -0.02797 -0.23686 D21 0.82842 -0.00015 0.00243 -0.03635 -0.03392 0.79449 D22 -2.35732 0.00087 0.00251 -0.03186 -0.02936 -2.38668 D23 -1.25882 -0.00126 0.00216 -0.04383 -0.04167 -1.30050 D24 1.83862 -0.00024 0.00223 -0.03934 -0.03711 1.80151 D25 1.11516 -0.00041 -0.00106 -0.02023 -0.02130 1.09387 D26 -3.04633 -0.00019 -0.00138 -0.01436 -0.01576 -3.06209 D27 -1.00906 0.00032 -0.00077 -0.01020 -0.01095 -1.02001 D28 3.10947 0.00068 0.00030 0.01056 0.01086 3.12032 D29 -0.07509 0.00165 0.00037 0.01488 0.01524 -0.05984 D30 -3.10947 -0.00068 -0.00030 -0.01056 -0.01086 -3.12032 D31 0.07509 -0.00165 -0.00037 -0.01488 -0.01524 0.05984 Item Value Threshold Converged? Maximum Force 0.005796 0.002500 NO RMS Force 0.001694 0.001667 NO Maximum Displacement 0.060439 0.010000 NO RMS Displacement 0.017612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546932 0.000000 3 C 1.516987 2.512309 0.000000 4 C 2.512309 1.516987 3.851350 0.000000 5 O 1.412726 2.458910 2.375980 2.935422 0.000000 6 O 2.458910 1.412726 2.935422 2.375980 3.700144 7 O 2.383891 3.710873 1.341832 4.885995 2.677048 8 O 3.710873 2.383891 4.885995 1.341832 4.235087 9 O 2.427293 2.794699 1.219246 4.293656 3.436720 10 O 2.794699 2.427293 4.293656 1.219246 2.745921 11 H 1.103631 2.158292 2.116155 2.760085 2.086236 12 H 2.158292 1.103631 2.760085 2.116155 2.678223 13 H 1.912115 2.599879 3.202283 2.526042 0.976624 14 H 2.599879 1.912115 2.526042 3.202283 3.887260 15 H 3.208329 4.369931 1.866877 5.667838 3.577046 16 H 4.369931 3.208329 5.667838 1.866877 4.716296 6 7 8 9 10 6 O 0.000000 7 O 4.235087 0.000000 8 O 2.677048 6.042684 0.000000 9 O 2.745921 2.245511 5.071518 0.000000 10 O 3.436720 5.071518 2.245511 5.001119 0.000000 11 H 2.678223 2.736963 3.930112 2.998652 2.862414 12 H 2.086236 3.930112 2.736963 2.862414 2.998652 13 H 3.887260 3.571878 3.836373 4.217325 1.984646 14 H 0.976624 3.836373 3.571878 1.984646 4.217325 15 H 4.716296 0.970321 6.746011 2.275721 5.959855 16 H 3.577046 6.746011 0.970321 5.959855 2.275721 11 12 13 14 15 11 H 0.000000 12 H 3.059323 0.000000 13 H 2.280145 2.949529 0.000000 14 H 2.949529 2.280145 4.293962 0.000000 15 H 3.579253 4.479046 4.501993 4.140567 0.000000 16 H 4.479046 3.579253 4.140567 4.501993 7.509084 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768613 -0.070431 -0.050220 2 6 0 -0.768613 0.070431 0.050220 3 6 0 1.154561 -1.534649 -0.141650 4 6 0 -1.154561 1.534649 0.141650 5 8 0 1.432189 0.495474 1.061182 6 8 0 -1.432189 -0.495474 -1.061182 7 8 0 2.472197 -1.736842 0.011544 8 8 0 -2.472197 1.736842 -0.011544 9 8 0 0.375771 -2.443983 -0.372214 10 8 0 -0.375771 2.443983 0.372214 11 1 0 1.090710 0.400878 -0.994743 12 1 0 -1.090710 -0.400878 0.994743 13 1 0 1.209019 1.445695 1.028478 14 1 0 -1.209019 -1.445695 -1.028478 15 1 0 2.613468 -2.695280 -0.042870 16 1 0 -2.613468 2.695280 0.042870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5622942 0.8960494 0.6891031 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0896194255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.374692858 A.U. after 11 cycles Convg = 0.5814D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005790168 RMS 0.001472017 Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.63D-01 RLast= 1.31D-01 DXMaxT set to 6.41D-01 Eigenvalues --- -2.71008 0.00169 0.00230 0.00661 0.01298 Eigenvalues --- 0.01380 0.02018 0.03558 0.04013 0.04600 Eigenvalues --- 0.05229 0.05352 0.05425 0.05681 0.08031 Eigenvalues --- 0.08546 0.16000 0.16000 0.16883 0.17596 Eigenvalues --- 0.17634 0.19419 0.20121 0.23331 0.24680 Eigenvalues --- 0.24989 0.25000 0.28596 0.33111 0.34283 Eigenvalues --- 0.35799 0.37777 0.40120 0.41024 0.42218 Eigenvalues --- 0.50596 0.51321 0.57252 0.76753 0.93404 Eigenvalues --- 0.94280 1.050781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 2.710082 Eigenvector: 1 R1 -0.06306 R2 0.34195 R3 -0.06586 R4 -0.02311 R5 0.34195 R6 -0.06586 R7 -0.02311 R8 -0.24565 R9 -0.06617 R10 -0.24565 R11 -0.06617 R12 -0.11907 R13 -0.11907 R14 0.50237 R15 0.50237 A1 -0.01685 A2 0.03949 A3 0.00797 A4 -0.04285 A5 0.00609 A6 0.00450 A7 -0.01685 A8 0.03949 A9 0.00797 A10 -0.04285 A11 0.00609 A12 0.00450 A13 -0.14637 A14 0.06799 A15 0.07916 A16 -0.14637 A17 0.06799 A18 0.07916 A19 -0.04119 A20 -0.04119 A21 0.00169 A22 0.00169 D1 -0.00000 D2 -0.03973 D3 -0.00271 D4 0.03973 D5 -0.00000 D6 0.03702 D7 0.00271 D8 -0.03702 D9 0.00000 D10 0.01153 D11 -0.01177 D12 0.02172 D13 -0.00158 D14 0.00743 D15 -0.01588 D16 -0.00758 D17 0.01767 D18 0.03378 D19 -0.01153 D20 0.01177 D21 -0.02172 D22 0.00158 D23 -0.00743 D24 0.01588 D25 0.00758 D26 -0.01767 D27 -0.03378 D28 0.01466 D29 0.03724 D30 -0.01466 D31 -0.03724 DIIS coeff's: 2.15123 -1.08507 0.02293 -0.16147 0.07239 Cosine: 0.983 > 0.670 Length: 0.935 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03334032 RMS(Int)= 0.00083725 Iteration 2 RMS(Cart)= 0.00081904 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92328 0.00058 0.00614 0.00441 0.01055 2.93383 R2 2.86669 0.00449 0.00004 0.00022 0.00026 2.86695 R3 2.66967 -0.00198 -0.00504 -0.00140 -0.00644 2.66323 R4 2.08556 0.00002 0.00321 -0.00014 0.00307 2.08863 R5 2.86669 0.00449 0.00004 0.00022 0.00026 2.86695 R6 2.66967 -0.00198 -0.00504 -0.00140 -0.00644 2.66323 R7 2.08556 0.00002 0.00321 -0.00014 0.00307 2.08863 R8 2.53570 -0.00289 -0.00349 0.00045 -0.00303 2.53266 R9 2.30404 0.00048 0.00239 0.00072 0.00311 2.30715 R10 2.53570 -0.00289 -0.00349 0.00045 -0.00303 2.53266 R11 2.30404 0.00048 0.00239 0.00072 0.00311 2.30715 R12 1.84555 -0.00077 0.00305 -0.00024 0.00281 1.84836 R13 1.84555 -0.00077 0.00305 -0.00024 0.00281 1.84836 R14 1.83364 0.00579 0.00073 0.00045 0.00117 1.83482 R15 1.83364 0.00579 0.00073 0.00045 0.00117 1.83482 A1 1.92264 -0.00004 0.00533 -0.00531 0.00003 1.92267 A2 1.95974 0.00028 -0.00321 0.00383 0.00061 1.96035 A3 1.88252 -0.00028 -0.00976 -0.00050 -0.01026 1.87226 A4 1.89078 -0.00052 0.00484 -0.00213 0.00271 1.89349 A5 1.86123 0.00007 -0.00307 -0.00016 -0.00326 1.85796 A6 1.94457 0.00048 0.00598 0.00397 0.00993 1.95450 A7 1.92264 -0.00004 0.00533 -0.00531 0.00003 1.92267 A8 1.95974 0.00028 -0.00321 0.00383 0.00061 1.96035 A9 1.88252 -0.00028 -0.00976 -0.00050 -0.01026 1.87226 A10 1.89078 -0.00052 0.00484 -0.00213 0.00271 1.89349 A11 1.86123 0.00007 -0.00307 -0.00016 -0.00326 1.85796 A12 1.94457 0.00048 0.00598 0.00397 0.00993 1.95450 A13 1.96968 -0.00081 0.00553 0.00107 0.00660 1.97628 A14 2.17580 0.00036 -0.00249 -0.00041 -0.00291 2.17289 A15 2.13700 0.00048 -0.00291 -0.00045 -0.00337 2.13363 A16 1.96968 -0.00081 0.00553 0.00107 0.00660 1.97628 A17 2.17580 0.00036 -0.00249 -0.00041 -0.00291 2.17289 A18 2.13700 0.00048 -0.00291 -0.00045 -0.00337 2.13363 A19 1.82975 -0.00088 -0.00381 0.00433 0.00051 1.83026 A20 1.82975 -0.00088 -0.00381 0.00433 0.00051 1.83026 A21 1.86022 -0.00059 -0.00334 -0.00237 -0.00572 1.85451 A22 1.86022 -0.00059 -0.00334 -0.00237 -0.00572 1.85451 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.03261 -0.00049 0.00773 -0.00383 0.00388 -1.02873 D3 1.11654 0.00010 0.00629 0.00333 0.00961 1.12615 D4 1.03261 0.00049 -0.00773 0.00383 -0.00388 1.02873 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -0.99244 0.00059 -0.00144 0.00716 0.00574 -0.98671 D7 -1.11654 -0.00010 -0.00629 -0.00333 -0.00961 -1.12615 D8 0.99244 -0.00059 0.00144 -0.00716 -0.00574 0.98671 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.94432 0.00046 0.05560 0.01485 0.07043 -2.87389 D11 0.23686 -0.00031 0.05126 0.00902 0.06028 0.29713 D12 -0.79449 0.00045 0.05814 0.01483 0.07298 -0.72151 D13 2.38668 -0.00032 0.05381 0.00900 0.06283 2.44951 D14 1.30050 0.00078 0.06608 0.01829 0.08437 1.38487 D15 -1.80151 0.00001 0.06174 0.01246 0.07421 -1.72730 D16 -1.09387 -0.00006 0.00823 0.00705 0.01528 -1.07858 D17 3.06209 0.00016 0.00022 0.01273 0.01298 3.07507 D18 1.02001 0.00012 -0.00236 0.01195 0.00957 1.02958 D19 2.94432 -0.00046 -0.05560 -0.01485 -0.07043 2.87389 D20 -0.23686 0.00031 -0.05126 -0.00902 -0.06028 -0.29713 D21 0.79449 -0.00045 -0.05814 -0.01483 -0.07298 0.72151 D22 -2.38668 0.00032 -0.05381 -0.00900 -0.06283 -2.44951 D23 -1.30050 -0.00078 -0.06608 -0.01829 -0.08437 -1.38487 D24 1.80151 -0.00001 -0.06174 -0.01246 -0.07421 1.72730 D25 1.09387 0.00006 -0.00823 -0.00705 -0.01528 1.07858 D26 -3.06209 -0.00016 -0.00022 -0.01273 -0.01298 -3.07507 D27 -1.02001 -0.00012 0.00236 -0.01195 -0.00957 -1.02958 D28 3.12032 0.00057 0.01033 0.00958 0.01989 3.14022 D29 -0.05984 0.00132 0.01452 0.01526 0.02979 -0.03005 D30 -3.12032 -0.00057 -0.01033 -0.00958 -0.01989 -3.14022 D31 0.05984 -0.00132 -0.01452 -0.01526 -0.02979 0.03005 Item Value Threshold Converged? Maximum Force 0.005790 0.002500 NO RMS Force 0.001472 0.001667 YES Maximum Displacement 0.125642 0.010000 NO RMS Displacement 0.033271 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552514 0.000000 3 C 1.517127 2.517051 0.000000 4 C 2.517051 1.517127 3.855404 0.000000 5 O 1.409318 2.461371 2.375699 2.937260 0.000000 6 O 2.461371 1.409318 2.937260 2.375699 3.698479 7 O 2.387886 3.709915 1.340227 4.888371 2.654254 8 O 3.709915 2.387886 4.888371 1.340227 4.249073 9 O 2.427003 2.803545 1.220890 4.299599 3.452761 10 O 2.803545 2.427003 4.299599 1.220890 2.731826 11 H 1.105257 2.156592 2.114979 2.761569 2.091414 12 H 2.156592 1.105257 2.761569 2.114979 2.670710 13 H 1.910551 2.595190 3.203726 2.519579 0.978110 14 H 2.595190 1.910551 2.519579 3.203726 3.881075 15 H 3.208973 4.365528 1.862109 5.666993 3.568820 16 H 4.365528 3.208973 5.666993 1.862109 4.717318 6 7 8 9 10 6 O 0.000000 7 O 4.249073 0.000000 8 O 2.654254 6.043230 0.000000 9 O 2.731826 2.243427 5.076653 0.000000 10 O 3.452761 5.076653 2.243427 5.009004 0.000000 11 H 2.670710 2.778814 3.899466 2.971064 2.895716 12 H 2.091414 3.899466 2.778814 2.895716 2.971064 13 H 3.881075 3.564525 3.838560 4.227845 1.962258 14 H 0.978110 3.838560 3.564525 1.962258 4.227845 15 H 4.717318 0.970942 6.742980 2.265884 5.963306 16 H 3.568820 6.742980 0.970942 5.963306 2.265884 11 12 13 14 15 11 H 0.000000 12 H 3.055267 0.000000 13 H 2.290719 2.932576 0.000000 14 H 2.932576 2.290719 4.284873 0.000000 15 H 3.601334 4.455099 4.502683 4.129903 0.000000 16 H 4.455099 3.601334 4.129903 4.502683 7.503358 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770891 -0.067549 -0.061154 2 6 0 -0.770891 0.067549 0.061154 3 6 0 1.161500 -1.530276 -0.158774 4 6 0 -1.161500 1.530276 0.158774 5 8 0 1.446877 0.503308 1.035816 6 8 0 -1.446877 -0.503308 -1.035816 7 8 0 2.466216 -1.744799 0.060095 8 8 0 -2.466216 1.744799 -0.060095 9 8 0 0.390578 -2.434650 -0.438701 10 8 0 -0.390578 2.434650 0.438701 11 1 0 1.066399 0.399920 -1.018098 12 1 0 -1.066399 -0.399920 1.018098 13 1 0 1.207875 1.451471 1.012079 14 1 0 -1.207875 -1.451471 -1.012079 15 1 0 2.602205 -2.702408 -0.024885 16 1 0 -2.602205 2.702408 0.024885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5652676 0.8978860 0.6863465 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.1877673577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.374909122 A.U. after 12 cycles Convg = 0.4453D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005375498 RMS 0.001373633 Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.79D-01 RLast= 2.56D-01 DXMaxT set to 7.69D-01 Eigenvalues --- -3.06169 0.00138 0.00230 0.00944 0.01298 Eigenvalues --- 0.01380 0.02016 0.03218 0.04013 0.04537 Eigenvalues --- 0.05211 0.05401 0.05478 0.05709 0.07982 Eigenvalues --- 0.08356 0.16000 0.16000 0.16759 0.17643 Eigenvalues --- 0.17645 0.19357 0.20163 0.23867 0.24745 Eigenvalues --- 0.24994 0.25000 0.28302 0.32045 0.34283 Eigenvalues --- 0.35042 0.37777 0.40316 0.41024 0.42334 Eigenvalues --- 0.50749 0.51321 0.57208 0.76753 0.93404 Eigenvalues --- 0.94280 1.050291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 3.061689 Eigenvector: 1 R1 -0.07846 R2 0.33524 R3 -0.04991 R4 -0.02840 R5 0.33524 R6 -0.04991 R7 -0.02840 R8 -0.23675 R9 -0.08196 R10 -0.23675 R11 -0.08196 R12 -0.12896 R13 -0.12896 R14 0.49994 R15 0.49994 A1 -0.02246 A2 0.04531 A3 0.01456 A4 -0.04334 A5 0.00706 A6 -0.00298 A7 -0.02246 A8 0.04531 A9 0.01456 A10 -0.04334 A11 0.00706 A12 -0.00298 A13 -0.16208 A14 0.07677 A15 0.08569 A16 -0.16208 A17 0.07677 A18 0.08569 A19 -0.03200 A20 -0.03200 A21 0.01137 A22 0.01137 D1 -0.00000 D2 -0.04037 D3 -0.00478 D4 0.04037 D5 -0.00000 D6 0.03559 D7 0.00478 D8 -0.03559 D9 0.00000 D10 0.00632 D11 -0.00897 D12 0.01968 D13 0.00439 D14 -0.00337 D15 -0.01866 D16 -0.00966 D17 0.01924 D18 0.03944 D19 -0.00632 D20 0.00897 D21 -0.01968 D22 -0.00439 D23 0.00337 D24 0.01866 D25 0.00966 D26 -0.01924 D27 -0.03944 D28 0.00990 D29 0.02476 D30 -0.00990 D31 -0.02476 DIIS coeff's: 1.38908 -0.43364 0.11767 0.00468 0.06536 DIIS coeff's: -0.14315 Cosine: 0.881 > 0.620 Length: 1.635 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03052960 RMS(Int)= 0.00101273 Iteration 2 RMS(Cart)= 0.00098315 RMS(Int)= 0.00003073 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00003070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93383 -0.00047 0.00770 0.00002 0.00772 2.94155 R2 2.86695 0.00436 -0.00201 0.00261 0.00059 2.86755 R3 2.66323 -0.00122 -0.00384 -0.00138 -0.00522 2.65800 R4 2.08863 -0.00048 0.00240 -0.00087 0.00153 2.09016 R5 2.86695 0.00436 -0.00201 0.00261 0.00059 2.86755 R6 2.66323 -0.00122 -0.00384 -0.00138 -0.00522 2.65800 R7 2.08863 -0.00048 0.00240 -0.00087 0.00153 2.09016 R8 2.53266 -0.00214 -0.00176 0.00069 -0.00107 2.53159 R9 2.30715 -0.00081 0.00220 -0.00063 0.00157 2.30872 R10 2.53266 -0.00214 -0.00176 0.00069 -0.00107 2.53159 R11 2.30715 -0.00081 0.00220 -0.00063 0.00157 2.30872 R12 1.84836 -0.00168 0.00223 -0.00099 0.00125 1.84961 R13 1.84836 -0.00168 0.00223 -0.00099 0.00125 1.84961 R14 1.83482 0.00538 -0.00027 0.00104 0.00077 1.83559 R15 1.83482 0.00538 -0.00027 0.00104 0.00077 1.83559 A1 1.92267 -0.00046 0.00006 -0.00139 -0.00142 1.92124 A2 1.96035 0.00052 0.00386 -0.00031 0.00351 1.96386 A3 1.87226 0.00012 -0.00454 0.00006 -0.00451 1.86776 A4 1.89349 -0.00039 0.00204 0.00069 0.00268 1.89617 A5 1.85796 0.00020 -0.00400 0.00125 -0.00279 1.85518 A6 1.95450 -0.00001 0.00229 -0.00028 0.00207 1.95657 A7 1.92267 -0.00046 0.00006 -0.00139 -0.00142 1.92124 A8 1.96035 0.00052 0.00386 -0.00031 0.00351 1.96386 A9 1.87226 0.00012 -0.00454 0.00006 -0.00451 1.86776 A10 1.89349 -0.00039 0.00204 0.00069 0.00268 1.89617 A11 1.85796 0.00020 -0.00400 0.00125 -0.00279 1.85518 A12 1.95450 -0.00001 0.00229 -0.00028 0.00207 1.95657 A13 1.97628 -0.00159 0.00500 -0.00087 0.00408 1.98036 A14 2.17289 0.00080 -0.00233 0.00089 -0.00149 2.17140 A15 2.13363 0.00079 -0.00261 -0.00003 -0.00268 2.13096 A16 1.97628 -0.00159 0.00500 -0.00087 0.00408 1.98036 A17 2.17289 0.00080 -0.00233 0.00089 -0.00149 2.17140 A18 2.13363 0.00079 -0.00261 -0.00003 -0.00268 2.13096 A19 1.83026 -0.00060 -0.00516 0.00028 -0.00488 1.82538 A20 1.83026 -0.00060 -0.00516 0.00028 -0.00488 1.82538 A21 1.85451 0.00003 -0.00192 -0.00004 -0.00196 1.85255 A22 1.85451 0.00003 -0.00192 -0.00004 -0.00196 1.85255 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.02873 -0.00047 0.00506 -0.00029 0.00480 -1.02394 D3 1.12615 -0.00006 0.00733 -0.00079 0.00651 1.13266 D4 1.02873 0.00047 -0.00506 0.00029 -0.00480 1.02394 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.98671 0.00041 0.00226 -0.00050 0.00171 -0.98499 D7 -1.12615 0.00006 -0.00733 0.00079 -0.00651 -1.13266 D8 0.98671 -0.00041 -0.00226 0.00050 -0.00171 0.98499 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.87389 0.00010 0.05111 0.00306 0.05418 -2.81971 D11 0.29713 -0.00014 0.05348 0.00363 0.05711 0.35424 D12 -0.72151 0.00019 0.05714 0.00225 0.05940 -0.66211 D13 2.44951 -0.00004 0.05951 0.00281 0.06233 2.51184 D14 1.38487 0.00008 0.05874 0.00301 0.06173 1.44659 D15 -1.72730 -0.00015 0.06111 0.00357 0.06466 -1.66264 D16 -1.07858 0.00002 0.07186 0.00331 0.07519 -1.00339 D17 3.07507 0.00053 0.06809 0.00477 0.07282 -3.13529 D18 1.02958 0.00054 0.07037 0.00296 0.07335 1.10293 D19 2.87389 -0.00010 -0.05111 -0.00306 -0.05418 2.81971 D20 -0.29713 0.00014 -0.05348 -0.00363 -0.05711 -0.35424 D21 0.72151 -0.00019 -0.05714 -0.00225 -0.05940 0.66211 D22 -2.44951 0.00004 -0.05951 -0.00281 -0.06233 -2.51184 D23 -1.38487 -0.00008 -0.05874 -0.00301 -0.06173 -1.44659 D24 1.72730 0.00015 -0.06111 -0.00357 -0.06466 1.66264 D25 1.07858 -0.00002 -0.07186 -0.00331 -0.07519 1.00339 D26 -3.07507 -0.00053 -0.06809 -0.00477 -0.07282 3.13529 D27 -1.02958 -0.00054 -0.07037 -0.00296 -0.07335 -1.10293 D28 3.14022 0.00037 0.01100 0.00414 0.01513 -3.12783 D29 -0.03005 0.00060 0.00868 0.00361 0.01230 -0.01775 D30 -3.14022 -0.00037 -0.01100 -0.00414 -0.01513 3.12783 D31 0.03005 -0.00060 -0.00868 -0.00361 -0.01230 0.01775 Item Value Threshold Converged? Maximum Force 0.005375 0.002500 NO RMS Force 0.001374 0.001667 YES Maximum Displacement 0.092261 0.010000 NO RMS Displacement 0.030364 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556600 0.000000 3 C 1.517442 2.519423 0.000000 4 C 2.519423 1.517442 3.857102 0.000000 5 O 1.406554 2.465479 2.376041 2.939138 0.000000 6 O 2.465479 1.406554 2.939138 2.376041 3.700129 7 O 2.390884 3.706749 1.339660 4.887611 2.637341 8 O 3.706749 2.390884 4.887611 1.339660 4.258489 9 O 2.427065 2.812353 1.221720 4.305170 3.467809 10 O 2.812353 2.427065 4.305170 1.221720 2.721810 11 H 1.106065 2.157309 2.113716 2.763455 2.091064 12 H 2.157309 1.106065 2.763455 2.113716 2.671852 13 H 1.905202 2.561232 3.203112 2.481309 0.978769 14 H 2.561232 1.905202 2.481309 3.203112 3.855605 15 H 3.210469 4.362219 1.860599 5.665806 3.562848 16 H 4.362219 3.210469 5.665806 1.860599 4.719762 6 7 8 9 10 6 O 0.000000 7 O 4.258489 0.000000 8 O 2.637341 6.040665 0.000000 9 O 2.721810 2.241988 5.080037 0.000000 10 O 3.467809 5.080037 2.241988 5.017663 0.000000 11 H 2.671852 2.808798 3.875736 2.946286 2.928093 12 H 2.091064 3.875736 2.808798 2.928093 2.946286 13 H 3.855605 3.571381 3.803715 4.227098 1.923100 14 H 0.978769 3.803715 3.571381 1.923100 4.227098 15 H 4.719762 0.971352 6.739871 2.261229 5.966564 16 H 3.562848 6.739871 0.971352 5.966564 2.261229 11 12 13 14 15 11 H 0.000000 12 H 3.054787 0.000000 13 H 2.313783 2.879318 0.000000 14 H 2.879318 2.313783 4.237499 0.000000 15 H 3.617117 4.439245 4.512064 4.091948 0.000000 16 H 4.439245 3.617117 4.091948 4.512064 7.499942 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771971 -0.066064 -0.073808 2 6 0 -0.771971 0.066064 0.073808 3 6 0 1.162829 -1.529167 -0.169665 4 6 0 -1.162829 1.529167 0.169665 5 8 0 1.467700 0.515675 1.001336 6 8 0 -1.467700 -0.515675 -1.001336 7 8 0 2.457202 -1.753848 0.092645 8 8 0 -2.457202 1.753848 -0.092645 9 8 0 0.399315 -2.428395 -0.487523 10 8 0 -0.399315 2.428395 0.487523 11 1 0 1.044848 0.392165 -1.042799 12 1 0 -1.044848 -0.392165 1.042799 13 1 0 1.169600 1.447879 1.012315 14 1 0 -1.169600 -1.447879 -1.012315 15 1 0 2.591594 -2.710316 -0.010460 16 1 0 -2.591594 2.710316 0.010460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5660891 0.8995341 0.6844590 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.3650006642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.374968966 A.U. after 12 cycles Convg = 0.4464D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005089094 RMS 0.001317244 Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.65D-01 RLast= 2.78D-01 DXMaxT set to 7.69D-01 Eigenvalues --- -5.19438 0.00142 0.00230 0.01210 0.01298 Eigenvalues --- 0.01380 0.02015 0.03180 0.04013 0.04565 Eigenvalues --- 0.05178 0.05380 0.05506 0.05681 0.07966 Eigenvalues --- 0.08655 0.16000 0.16000 0.17029 0.17658 Eigenvalues --- 0.17974 0.19445 0.20211 0.23833 0.24126 Eigenvalues --- 0.24993 0.25000 0.28476 0.29416 0.34283 Eigenvalues --- 0.34792 0.37777 0.38821 0.41024 0.42648 Eigenvalues --- 0.50688 0.51321 0.56844 0.76753 0.93404 Eigenvalues --- 0.94280 1.047721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvalue 1 out of range, new value = 5.194381 Eigenvector: 1 R1 -0.11346 R2 0.31432 R3 -0.00868 R4 -0.03064 R5 0.31432 R6 -0.00868 R7 -0.03064 R8 -0.25205 R9 -0.10060 R10 -0.25205 R11 -0.10060 R12 -0.12442 R13 -0.12442 R14 0.49839 R15 0.49839 A1 -0.03661 A2 0.04384 A3 0.02579 A4 -0.02941 A5 0.00623 A6 -0.01219 A7 -0.03661 A8 0.04384 A9 0.02579 A10 -0.02941 A11 0.00623 A12 -0.01219 A13 -0.17442 A14 0.07293 A15 0.10167 A16 -0.17442 A17 0.07293 A18 0.10167 A19 0.00792 A20 0.00792 A21 0.01590 A22 0.01590 D1 -0.00000 D2 -0.03370 D3 -0.00281 D4 0.03370 D5 -0.00000 D6 0.03088 D7 0.00281 D8 -0.03088 D9 0.00000 D10 0.00337 D11 -0.00417 D12 0.01478 D13 0.00725 D14 -0.01208 D15 -0.01962 D16 -0.02288 D17 0.01526 D18 0.03329 D19 -0.00337 D20 0.00417 D21 -0.01478 D22 -0.00725 D23 0.01208 D24 0.01962 D25 0.02288 D26 -0.01526 D27 -0.03329 D28 0.00096 D29 0.00787 D30 -0.00096 D31 -0.00787 DIIS coeff's: 1.06862 0.16506 -0.48476 0.16364 -0.00514 DIIS coeff's: -0.07027 0.16286 Cosine: 0.821 > 0.560 Length: 2.101 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01923005 RMS(Int)= 0.00075312 Iteration 2 RMS(Cart)= 0.00077563 RMS(Int)= 0.00003175 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00003175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94155 -0.00034 -0.00263 0.00259 -0.00004 2.94151 R2 2.86755 0.00408 0.00268 0.00240 0.00508 2.87263 R3 2.65800 -0.00016 0.00086 -0.00031 0.00055 2.65855 R4 2.09016 -0.00045 -0.00131 -0.00042 -0.00174 2.08842 R5 2.86755 0.00408 0.00268 0.00240 0.00508 2.87263 R6 2.65800 -0.00016 0.00086 -0.00031 0.00055 2.65855 R7 2.09016 -0.00045 -0.00131 -0.00042 -0.00174 2.08842 R8 2.53159 -0.00233 0.00120 0.00000 0.00120 2.53279 R9 2.30872 -0.00102 -0.00105 -0.00032 -0.00138 2.30734 R10 2.53159 -0.00233 0.00120 0.00000 0.00120 2.53279 R11 2.30872 -0.00102 -0.00105 -0.00032 -0.00138 2.30734 R12 1.84961 -0.00123 -0.00142 -0.00033 -0.00175 1.84785 R13 1.84961 -0.00123 -0.00142 -0.00033 -0.00175 1.84785 R14 1.83559 0.00509 0.00107 0.00071 0.00177 1.83736 R15 1.83559 0.00509 0.00107 0.00071 0.00177 1.83736 A1 1.92124 -0.00024 -0.00116 0.00099 -0.00007 1.92117 A2 1.96386 0.00056 -0.00282 -0.00013 -0.00289 1.96097 A3 1.86776 0.00032 0.00057 0.00080 0.00138 1.86914 A4 1.89617 -0.00050 -0.00187 0.00038 -0.00142 1.89475 A5 1.85518 -0.00007 0.00249 -0.00125 0.00125 1.85643 A6 1.95657 -0.00009 0.00287 -0.00082 0.00200 1.95857 A7 1.92124 -0.00024 -0.00116 0.00099 -0.00007 1.92117 A8 1.96386 0.00056 -0.00282 -0.00013 -0.00289 1.96097 A9 1.86776 0.00032 0.00057 0.00080 0.00138 1.86914 A10 1.89617 -0.00050 -0.00187 0.00038 -0.00142 1.89475 A11 1.85518 -0.00007 0.00249 -0.00125 0.00125 1.85643 A12 1.95657 -0.00009 0.00287 -0.00082 0.00200 1.95857 A13 1.98036 -0.00190 -0.00313 0.00065 -0.00244 1.97792 A14 2.17140 0.00072 0.00190 -0.00104 0.00091 2.17230 A15 2.13096 0.00119 0.00132 0.00035 0.00171 2.13266 A16 1.98036 -0.00190 -0.00313 0.00065 -0.00244 1.97792 A17 2.17140 0.00072 0.00190 -0.00104 0.00091 2.17230 A18 2.13096 0.00119 0.00132 0.00035 0.00171 2.13266 A19 1.82538 0.00081 0.00737 0.00203 0.00941 1.83478 A20 1.82538 0.00081 0.00737 0.00203 0.00941 1.83478 A21 1.85255 0.00021 -0.00071 0.00062 -0.00009 1.85246 A22 1.85255 0.00021 -0.00071 0.00062 -0.00009 1.85246 D1 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.02394 -0.00043 -0.00489 0.00110 -0.00382 -1.02776 D3 1.13266 0.00003 -0.00273 0.00054 -0.00220 1.13047 D4 1.02394 0.00043 0.00489 -0.00110 0.00382 1.02776 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.98499 0.00046 0.00215 -0.00056 0.00162 -0.98337 D7 -1.13266 -0.00003 0.00273 -0.00054 0.00220 -1.13047 D8 0.98499 -0.00046 -0.00215 0.00056 -0.00162 0.98337 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -2.81971 0.00016 -0.01761 -0.00045 -0.01806 -2.83777 D11 0.35424 -0.00003 -0.02573 0.00083 -0.02490 0.32934 D12 -0.66211 0.00036 -0.02291 0.00028 -0.02264 -0.68475 D13 2.51184 0.00018 -0.03103 0.00156 -0.02948 2.48236 D14 1.44659 -0.00006 -0.01915 -0.00120 -0.02033 1.42626 D15 -1.66264 -0.00024 -0.02727 0.00008 -0.02717 -1.68981 D16 -1.00339 -0.00057 -0.07316 0.00181 -0.07139 -1.07479 D17 -3.13529 -0.00028 -0.06883 0.00038 -0.06841 3.07948 D18 1.10293 0.00018 -0.07238 0.00216 -0.07023 1.03270 D19 2.81971 -0.00016 0.01761 0.00045 0.01806 2.83777 D20 -0.35424 0.00003 0.02573 -0.00083 0.02490 -0.32934 D21 0.66211 -0.00036 0.02291 -0.00028 0.02264 0.68475 D22 -2.51184 -0.00018 0.03103 -0.00156 0.02948 -2.48236 D23 -1.44659 0.00006 0.01915 0.00120 0.02033 -1.42626 D24 1.66264 0.00024 0.02727 -0.00008 0.02717 1.68981 D25 1.00339 0.00057 0.07316 -0.00181 0.07139 1.07479 D26 3.13529 0.00028 0.06883 -0.00038 0.06841 -3.07948 D27 -1.10293 -0.00018 0.07238 -0.00216 0.07023 -1.03270 D28 -3.12783 0.00014 -0.00129 0.00290 0.00162 -3.12621 D29 -0.01775 0.00031 0.00665 0.00162 0.00827 -0.00948 D30 3.12783 -0.00014 0.00129 -0.00290 -0.00162 3.12621 D31 0.01775 -0.00031 -0.00665 -0.00162 -0.00827 0.00948 Item Value Threshold Converged? Maximum Force 0.005089 0.002500 NO RMS Force 0.001317 0.001667 YES Maximum Displacement 0.080425 0.010000 NO RMS Displacement 0.019393 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556577 0.000000 3 C 1.520131 2.521530 0.000000 4 C 2.521530 1.520131 3.861980 0.000000 5 O 1.406845 2.463323 2.377291 2.939667 0.000000 6 O 2.463323 1.406845 2.939667 2.377291 3.697488 7 O 2.391802 3.710664 1.340293 4.892784 2.644617 8 O 3.710664 2.391802 4.892784 1.340293 4.256759 9 O 2.429458 2.811146 1.220992 4.308128 3.461842 10 O 2.811146 2.429458 4.308128 1.220992 2.728498 11 H 1.105147 2.157679 2.116330 2.764788 2.091976 12 H 2.157679 1.105147 2.764788 2.116330 2.669234 13 H 1.911361 2.598208 3.207476 2.522313 0.977841 14 H 2.598208 1.911361 2.522313 3.207476 3.882275 15 H 3.212936 4.367513 1.861762 5.672561 3.568705 16 H 4.367513 3.212936 5.672561 1.861762 4.720881 6 7 8 9 10 6 O 0.000000 7 O 4.256759 0.000000 8 O 2.644617 6.046202 0.000000 9 O 2.728498 2.242977 5.083373 0.000000 10 O 3.461842 5.083373 2.242977 5.018634 0.000000 11 H 2.669234 2.800600 3.885921 2.958735 2.916280 12 H 2.091976 3.885921 2.800600 2.916280 2.958735 13 H 3.882275 3.561462 3.845360 4.236403 1.959274 14 H 0.977841 3.845360 3.561462 1.959274 4.236403 15 H 4.720881 0.972290 6.746821 2.263245 5.971409 16 H 3.568705 6.746821 0.972290 5.971409 2.263245 11 12 13 14 15 11 H 0.000000 12 H 3.054656 0.000000 13 H 2.296471 2.929881 0.000000 14 H 2.929881 2.296471 4.287778 0.000000 15 H 3.612936 4.449586 4.505665 4.132574 0.000000 16 H 4.449586 3.612936 4.132574 4.505665 7.508218 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772662 -0.065500 -0.066612 2 6 0 -0.772662 0.065500 0.066612 3 6 0 1.165453 -1.530627 -0.166200 4 6 0 -1.165453 1.530627 0.166200 5 8 0 1.454140 0.507807 1.022479 6 8 0 -1.454140 -0.507807 -1.022479 7 8 0 2.463164 -1.750556 0.086710 8 8 0 -2.463164 1.750556 -0.086710 9 8 0 0.400388 -2.431859 -0.471616 10 8 0 -0.400388 2.431859 0.471616 11 1 0 1.056330 0.399007 -1.028441 12 1 0 -1.056330 -0.399007 1.028441 13 1 0 1.212160 1.455070 1.004839 14 1 0 -1.212160 -1.455070 -1.004839 15 1 0 2.600713 -2.707262 -0.018845 16 1 0 -2.600713 2.707262 0.018845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5646042 0.8972004 0.6841385 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9078660148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.374975651 A.U. after 11 cycles Convg = 0.6690D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004157643 RMS 0.001136984 Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D-01 RLast= 1.92D-01 DXMaxT set to 3.85D-01 Eigenvalues --- 0.00162 0.00230 0.01298 0.01380 0.01501 Eigenvalues --- 0.02015 0.02984 0.04013 0.04521 0.05208 Eigenvalues --- 0.05361 0.05500 0.05826 0.07961 0.08399 Eigenvalues --- 0.16000 0.16000 0.16767 0.17633 0.17941 Eigenvalues --- 0.19476 0.20178 0.22698 0.24652 0.24996 Eigenvalues --- 0.25000 0.27018 0.32736 0.34245 0.34283 Eigenvalues --- 0.37406 0.37777 0.41024 0.42486 0.49883 Eigenvalues --- 0.51321 0.56837 0.76753 0.93404 0.94280 Eigenvalues --- 1.05130 42.464561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.98742 0.82460 -0.77788 -0.33141 0.25506 DIIS coeff's: 0.00817 -0.01468 0.04871 Cosine: 0.676 > 0.490 Length: 1.232 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01421032 RMS(Int)= 0.00021996 Iteration 2 RMS(Cart)= 0.00021858 RMS(Int)= 0.00001219 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94151 -0.00174 0.00394 -0.00025 0.00368 2.94519 R2 2.87263 0.00283 0.00135 0.00084 0.00218 2.87482 R3 2.65855 -0.00055 -0.00279 -0.00004 -0.00283 2.65572 R4 2.08842 -0.00028 0.00012 -0.00008 0.00005 2.08847 R5 2.87263 0.00283 0.00135 0.00084 0.00218 2.87482 R6 2.65855 -0.00055 -0.00279 -0.00004 -0.00283 2.65572 R7 2.08842 -0.00028 0.00012 -0.00008 0.00005 2.08847 R8 2.53279 -0.00232 0.00065 -0.00041 0.00024 2.53303 R9 2.30734 -0.00087 0.00028 0.00001 0.00029 2.30763 R10 2.53279 -0.00232 0.00065 -0.00041 0.00024 2.53303 R11 2.30734 -0.00087 0.00028 0.00001 0.00029 2.30763 R12 1.84785 -0.00143 -0.00024 0.00024 0.00000 1.84785 R13 1.84785 -0.00143 -0.00024 0.00024 0.00000 1.84785 R14 1.83736 0.00416 0.00074 -0.00078 -0.00004 1.83733 R15 1.83736 0.00416 0.00074 -0.00078 -0.00004 1.83733 A1 1.92117 -0.00061 -0.00214 0.00002 -0.00208 1.91908 A2 1.96097 0.00056 0.00271 0.00003 0.00276 1.96373 A3 1.86914 0.00018 -0.00111 0.00080 -0.00032 1.86883 A4 1.89475 -0.00031 0.00009 -0.00026 -0.00014 1.89461 A5 1.85643 0.00025 -0.00106 -0.00085 -0.00189 1.85453 A6 1.95857 -0.00010 0.00113 0.00022 0.00134 1.95991 A7 1.92117 -0.00061 -0.00214 0.00002 -0.00208 1.91908 A8 1.96097 0.00056 0.00271 0.00003 0.00276 1.96373 A9 1.86914 0.00018 -0.00111 0.00080 -0.00032 1.86883 A10 1.89475 -0.00031 0.00009 -0.00026 -0.00014 1.89461 A11 1.85643 0.00025 -0.00106 -0.00085 -0.00189 1.85453 A12 1.95857 -0.00010 0.00113 0.00022 0.00134 1.95991 A13 1.97792 -0.00179 0.00053 -0.00018 0.00037 1.97829 A14 2.17230 0.00075 0.00046 -0.00094 -0.00047 2.17183 A15 2.13266 0.00104 -0.00106 0.00111 0.00007 2.13273 A16 1.97792 -0.00179 0.00053 -0.00018 0.00037 1.97829 A17 2.17230 0.00075 0.00046 -0.00094 -0.00047 2.17183 A18 2.13266 0.00104 -0.00106 0.00111 0.00007 2.13273 A19 1.83478 -0.00111 -0.00103 -0.00022 -0.00125 1.83354 A20 1.83478 -0.00111 -0.00103 -0.00022 -0.00125 1.83354 A21 1.85246 0.00012 -0.00069 0.00031 -0.00038 1.85207 A22 1.85246 0.00012 -0.00069 0.00031 -0.00038 1.85207 D1 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.02776 -0.00044 0.00053 -0.00030 0.00022 -1.02753 D3 1.13047 -0.00008 0.00292 0.00055 0.00347 1.13394 D4 1.02776 0.00044 -0.00053 0.00030 -0.00022 1.02753 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.98337 0.00036 0.00239 0.00085 0.00325 -0.98012 D7 -1.13047 0.00008 -0.00292 -0.00055 -0.00347 -1.13394 D8 0.98337 -0.00036 -0.00239 -0.00085 -0.00325 0.98012 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D10 -2.83777 -0.00009 0.02634 0.00060 0.02694 -2.81083 D11 0.32934 -0.00012 0.02744 0.00098 0.02842 0.35776 D12 -0.68475 0.00002 0.02847 0.00047 0.02894 -0.65581 D13 2.48236 -0.00001 0.02957 0.00086 0.03042 2.51278 D14 1.42626 -0.00013 0.02926 0.00011 0.02938 1.45564 D15 -1.68981 -0.00016 0.03036 0.00050 0.03086 -1.65895 D16 -1.07479 0.00015 0.03319 0.00021 0.03338 -1.04140 D17 3.07948 0.00077 0.03396 0.00035 0.03431 3.11379 D18 1.03270 0.00071 0.03449 0.00143 0.03594 1.06864 D19 2.83777 0.00009 -0.02634 -0.00060 -0.02694 2.81083 D20 -0.32934 0.00012 -0.02744 -0.00098 -0.02842 -0.35776 D21 0.68475 -0.00002 -0.02847 -0.00047 -0.02894 0.65581 D22 -2.48236 0.00001 -0.02957 -0.00086 -0.03042 -2.51278 D23 -1.42626 0.00013 -0.02926 -0.00011 -0.02938 -1.45564 D24 1.68981 0.00016 -0.03036 -0.00050 -0.03086 1.65895 D25 1.07479 -0.00015 -0.03319 -0.00021 -0.03338 1.04140 D26 -3.07948 -0.00077 -0.03396 -0.00035 -0.03431 -3.11379 D27 -1.03270 -0.00071 -0.03449 -0.00143 -0.03594 -1.06864 D28 -3.12621 0.00008 0.00844 0.00088 0.00932 -3.11689 D29 -0.00948 0.00011 0.00741 0.00047 0.00787 -0.00161 D30 3.12621 -0.00008 -0.00844 -0.00088 -0.00932 3.11689 D31 0.00948 -0.00011 -0.00741 -0.00047 -0.00787 0.00161 Item Value Threshold Converged? Maximum Force 0.004158 0.002500 NO RMS Force 0.001137 0.001667 YES Maximum Displacement 0.044187 0.010000 NO RMS Displacement 0.014186 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558527 0.000000 3 C 1.521287 2.522239 0.000000 4 C 2.522239 1.521287 3.863030 0.000000 5 O 1.405346 2.466029 2.376937 2.941677 0.000000 6 O 2.466029 1.405346 2.941677 2.376937 3.699133 7 O 2.393184 3.708113 1.340421 4.891595 2.634191 8 O 3.708113 2.393184 4.891595 1.340421 4.262132 9 O 2.430347 2.815067 1.221147 4.311263 3.468430 10 O 2.815067 2.430347 4.311263 1.221147 2.725522 11 H 1.105171 2.159156 2.115905 2.766460 2.091607 12 H 2.159156 1.105171 2.766460 2.115905 2.671297 13 H 1.909192 2.584818 3.207554 2.506969 0.977842 14 H 2.584818 1.909192 2.506969 3.207554 3.872649 15 H 3.214037 4.365972 1.861600 5.672142 3.563673 16 H 4.365972 3.214037 5.672142 1.861600 4.724328 6 7 8 9 10 6 O 0.000000 7 O 4.262132 0.000000 8 O 2.634191 6.043663 0.000000 9 O 2.725522 2.243265 5.084032 0.000000 10 O 3.468430 5.084032 2.243265 5.023283 0.000000 11 H 2.671297 2.814023 3.874669 2.946994 2.932706 12 H 2.091607 3.874669 2.814023 2.932706 2.946994 13 H 3.872649 3.562433 3.831944 4.236764 1.943788 14 H 0.977842 3.831944 3.562433 1.943788 4.236764 15 H 4.724328 0.972271 6.744988 2.263142 5.972614 16 H 3.563673 6.744988 0.972271 5.972614 2.263142 11 12 13 14 15 11 H 0.000000 12 H 3.055766 0.000000 13 H 2.308310 2.907293 0.000000 14 H 2.907293 2.308310 4.268909 0.000000 15 H 3.619292 4.443739 4.508115 4.118973 0.000000 16 H 4.443739 3.619292 4.118973 4.508115 7.506963 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773186 -0.064117 -0.072964 2 6 0 -0.773186 0.064117 0.072964 3 6 0 1.165575 -1.530636 -0.171287 4 6 0 -1.165575 1.530636 0.171287 5 8 0 1.465138 0.512562 1.005757 6 8 0 -1.465138 -0.512562 -1.005757 7 8 0 2.458353 -1.754215 0.103423 8 8 0 -2.458353 1.754215 -0.103423 9 8 0 0.404367 -2.428952 -0.494999 10 8 0 -0.404367 2.428952 0.494999 11 1 0 1.047043 0.394952 -1.040260 12 1 0 -1.047043 -0.394952 1.040260 13 1 0 1.197144 1.452963 1.005804 14 1 0 -1.197144 -1.452963 -1.005804 15 1 0 2.597466 -2.709548 -0.011891 16 1 0 -2.597466 2.709548 0.011891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5634072 0.8981012 0.6832887 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9473070326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.375046490 A.U. after 11 cycles Convg = 0.7395D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004225437 RMS 0.001073047 Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.27D+00 RLast= 1.33D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00170 0.00230 0.01298 0.01380 0.01453 Eigenvalues --- 0.02015 0.02933 0.04013 0.04556 0.05197 Eigenvalues --- 0.05381 0.05509 0.05743 0.07960 0.08367 Eigenvalues --- 0.16000 0.16000 0.16875 0.17620 0.17868 Eigenvalues --- 0.19427 0.20193 0.22652 0.23766 0.24995 Eigenvalues --- 0.25000 0.27304 0.32028 0.33549 0.34283 Eigenvalues --- 0.35717 0.37777 0.41024 0.42188 0.50006 Eigenvalues --- 0.51321 0.56177 0.76753 0.93404 0.94280 Eigenvalues --- 1.05127 4.389331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.62563 -0.59813 0.26751 -0.61959 0.40536 DIIS coeff's: -0.13186 -0.01346 -0.04682 0.11136 Cosine: 0.440 > 0.410 Length: 1.687 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00548435 RMS(Int)= 0.00004022 Iteration 2 RMS(Cart)= 0.00002972 RMS(Int)= 0.00002542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002542 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94519 -0.00186 -0.00165 -0.00025 -0.00191 2.94328 R2 2.87482 0.00239 0.00322 0.00059 0.00382 2.87863 R3 2.65572 -0.00002 -0.00025 0.00057 0.00031 2.65603 R4 2.08847 -0.00011 -0.00141 0.00036 -0.00105 2.08742 R5 2.87482 0.00239 0.00322 0.00059 0.00382 2.87863 R6 2.65572 -0.00002 -0.00025 0.00057 0.00031 2.65603 R7 2.08847 -0.00011 -0.00141 0.00036 -0.00105 2.08742 R8 2.53303 -0.00269 0.00097 -0.00121 -0.00024 2.53278 R9 2.30763 -0.00088 -0.00106 0.00009 -0.00097 2.30666 R10 2.53303 -0.00269 0.00097 -0.00121 -0.00024 2.53278 R11 2.30763 -0.00088 -0.00106 0.00009 -0.00097 2.30666 R12 1.84785 -0.00099 -0.00130 0.00025 -0.00106 1.84680 R13 1.84785 -0.00099 -0.00130 0.00025 -0.00106 1.84680 R14 1.83733 0.00423 0.00050 0.00058 0.00108 1.83841 R15 1.83733 0.00423 0.00050 0.00058 0.00108 1.83841 A1 1.91908 -0.00038 -0.00179 0.00029 -0.00142 1.91766 A2 1.96373 0.00029 -0.00068 0.00062 -0.00002 1.96370 A3 1.86883 0.00019 0.00188 0.00020 0.00211 1.87093 A4 1.89461 -0.00013 -0.00051 -0.00023 -0.00070 1.89391 A5 1.85453 0.00012 0.00133 -0.00102 0.00034 1.85487 A6 1.95991 -0.00010 -0.00031 0.00006 -0.00031 1.95960 A7 1.91908 -0.00038 -0.00179 0.00029 -0.00142 1.91766 A8 1.96373 0.00029 -0.00068 0.00062 -0.00002 1.96370 A9 1.86883 0.00019 0.00188 0.00020 0.00211 1.87093 A10 1.89461 -0.00013 -0.00051 -0.00023 -0.00070 1.89391 A11 1.85453 0.00012 0.00133 -0.00102 0.00034 1.85487 A12 1.95991 -0.00010 -0.00031 0.00006 -0.00031 1.95960 A13 1.97829 -0.00154 -0.00227 0.00014 -0.00211 1.97619 A14 2.17183 0.00065 0.00085 -0.00040 0.00048 2.17231 A15 2.13273 0.00089 0.00134 0.00027 0.00164 2.13437 A16 1.97829 -0.00154 -0.00227 0.00014 -0.00211 1.97619 A17 2.17183 0.00065 0.00085 -0.00040 0.00048 2.17231 A18 2.13273 0.00089 0.00134 0.00027 0.00164 2.13437 A19 1.83354 -0.00065 0.00216 0.00001 0.00216 1.83570 A20 1.83354 -0.00065 0.00216 0.00001 0.00216 1.83570 A21 1.85207 0.00016 0.00053 0.00063 0.00116 1.85323 A22 1.85207 0.00016 0.00053 0.00063 0.00116 1.85323 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.02753 -0.00024 -0.00221 0.00033 -0.00191 -1.02944 D3 1.13394 -0.00004 -0.00178 0.00094 -0.00082 1.13312 D4 1.02753 0.00024 0.00221 -0.00033 0.00191 1.02944 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -0.98012 0.00020 0.00043 0.00061 0.00109 -0.97904 D7 -1.13394 0.00004 0.00178 -0.00094 0.00082 -1.13312 D8 0.98012 -0.00020 -0.00043 -0.00061 -0.00109 0.97904 D9 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.81083 -0.00004 -0.00823 -0.00012 -0.00836 -2.81919 D11 0.35776 -0.00005 -0.00854 -0.00016 -0.00871 0.34905 D12 -0.65581 -0.00001 -0.01044 0.00069 -0.00976 -0.66557 D13 2.51278 -0.00002 -0.01075 0.00064 -0.01011 2.50267 D14 1.45564 -0.00013 -0.01038 0.00005 -0.01031 1.44533 D15 -1.65895 -0.00014 -0.01068 0.00001 -0.01066 -1.66961 D16 -1.04140 0.00004 -0.01536 0.00112 -0.01426 -1.05566 D17 3.11379 0.00042 -0.01250 0.00051 -0.01196 3.10183 D18 1.06864 0.00042 -0.01360 0.00187 -0.01175 1.05689 D19 2.81083 0.00004 0.00823 0.00012 0.00836 2.81919 D20 -0.35776 0.00005 0.00854 0.00016 0.00871 -0.34905 D21 0.65581 0.00001 0.01044 -0.00069 0.00976 0.66557 D22 -2.51278 0.00002 0.01075 -0.00064 0.01011 -2.50267 D23 -1.45564 0.00013 0.01038 -0.00005 0.01031 -1.44533 D24 1.65895 0.00014 0.01068 -0.00001 0.01066 1.66961 D25 1.04140 -0.00004 0.01536 -0.00112 0.01426 1.05566 D26 -3.11379 -0.00042 0.01250 -0.00051 0.01196 -3.10183 D27 -1.06864 -0.00042 0.01360 -0.00187 0.01175 -1.05689 D28 -3.11689 -0.00009 0.00189 -0.00035 0.00153 -3.11535 D29 -0.00161 -0.00008 0.00218 -0.00032 0.00186 0.00025 D30 3.11689 0.00009 -0.00189 0.00035 -0.00153 3.11535 D31 0.00161 0.00008 -0.00218 0.00032 -0.00186 -0.00025 Item Value Threshold Converged? Maximum Force 0.004225 0.002500 NO RMS Force 0.001073 0.001667 YES Maximum Displacement 0.016011 0.010000 NO RMS Displacement 0.005491 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557519 0.000000 3 C 1.523306 2.521795 0.000000 4 C 2.521795 1.523306 3.864448 0.000000 5 O 1.405510 2.465286 2.378143 2.941356 0.000000 6 O 2.465286 1.405510 2.941356 2.378143 3.698692 7 O 2.393162 3.707859 1.340291 4.892147 2.636624 8 O 3.707859 2.393162 4.892147 1.340291 4.260385 9 O 2.432045 2.813336 1.220633 4.312054 3.466971 10 O 2.813336 2.432045 4.312054 1.220633 2.727096 11 H 1.104616 2.159480 2.117510 2.766537 2.091107 12 H 2.159480 1.104616 2.766537 2.117510 2.671710 13 H 1.910444 2.592293 3.209378 2.514701 0.977282 14 H 2.592293 1.910444 2.514701 3.209378 3.878392 15 H 3.215744 4.367572 1.862678 5.674607 3.566136 16 H 4.367572 3.215744 5.674607 1.862678 4.725103 6 7 8 9 10 6 O 0.000000 7 O 4.260385 0.000000 8 O 2.636624 6.043593 0.000000 9 O 2.727096 2.243717 5.083799 0.000000 10 O 3.466971 5.083799 2.243717 5.023300 0.000000 11 H 2.671710 2.809102 3.878408 2.952369 2.927607 12 H 2.091107 3.878408 2.809102 2.927607 2.952369 13 H 3.878392 3.560849 3.839233 4.238489 1.951622 14 H 0.977282 3.839233 3.560849 1.951622 4.238489 15 H 4.725103 0.972843 6.746839 2.265590 5.973913 16 H 3.566136 6.746839 0.972843 5.973913 2.265590 11 12 13 14 15 11 H 0.000000 12 H 3.056337 0.000000 13 H 2.305097 2.917871 0.000000 14 H 2.917871 2.305097 4.279450 0.000000 15 H 3.616979 4.448800 4.507651 4.128158 0.000000 16 H 4.448800 3.616979 4.128158 4.507651 7.510494 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772918 -0.063512 -0.070919 2 6 0 -0.772918 0.063512 0.070919 3 6 0 1.164991 -1.532224 -0.169045 4 6 0 -1.164991 1.532224 0.169045 5 8 0 1.461620 0.510902 1.011300 6 8 0 -1.461620 -0.510902 -1.011300 7 8 0 2.459469 -1.752824 0.099363 8 8 0 -2.459469 1.752824 -0.099363 9 8 0 0.402504 -2.430981 -0.486526 10 8 0 -0.402504 2.430981 0.486526 11 1 0 1.051210 0.396353 -1.035934 12 1 0 -1.051210 -0.396353 1.035934 13 1 0 1.204868 1.453842 1.006509 14 1 0 -1.204868 -1.453842 -1.006509 15 1 0 2.601223 -2.708371 -0.015791 16 1 0 -2.601223 2.708371 0.015791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5622040 0.8977438 0.6834163 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8518593475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) SCF Done: E(RB+HF-LYP) = -607.375069576 A.U. after 9 cycles Convg = 0.8567D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003673815 RMS 0.000921805 Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 4.69D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00165 0.00230 0.01298 0.01380 0.01515 Eigenvalues --- 0.02016 0.03246 0.04013 0.04550 0.05207 Eigenvalues --- 0.05374 0.05506 0.05633 0.07962 0.08094 Eigenvalues --- 0.16000 0.16000 0.16489 0.17599 0.18151 Eigenvalues --- 0.19230 0.20181 0.21026 0.24340 0.24995 Eigenvalues --- 0.25000 0.26827 0.30460 0.32122 0.34283 Eigenvalues --- 0.35408 0.37777 0.41024 0.41340 0.50769 Eigenvalues --- 0.51321 0.55790 0.76753 0.93404 0.94280 Eigenvalues --- 1.04865 1.309621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 5.93521 -6.85851 0.48131 1.88524 0.10628 DIIS coeff's: -0.77465 0.14553 0.10246 -0.04600 0.02313 Cosine: 0.861 > 0.000 Length: 1.514 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00711354 RMS(Int)= 0.00003780 Iteration 2 RMS(Cart)= 0.00003553 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94328 -0.00177 -0.00656 0.00011 -0.00645 2.93684 R2 2.87863 0.00159 0.00816 -0.00002 0.00815 2.88678 R3 2.65603 -0.00013 0.00054 -0.00031 0.00024 2.65627 R4 2.08742 0.00009 -0.00097 0.00062 -0.00036 2.08706 R5 2.87863 0.00159 0.00816 -0.00002 0.00815 2.88678 R6 2.65603 -0.00013 0.00054 -0.00031 0.00024 2.65627 R7 2.08742 0.00009 -0.00097 0.00062 -0.00036 2.08706 R8 2.53278 -0.00248 -0.00305 -0.00085 -0.00390 2.52888 R9 2.30666 -0.00049 -0.00160 0.00051 -0.00109 2.30558 R10 2.53278 -0.00248 -0.00305 -0.00085 -0.00390 2.52888 R11 2.30666 -0.00049 -0.00160 0.00051 -0.00109 2.30558 R12 1.84680 -0.00073 -0.00194 0.00087 -0.00107 1.84572 R13 1.84680 -0.00073 -0.00194 0.00087 -0.00107 1.84572 R14 1.83841 0.00367 0.00339 0.00126 0.00465 1.84305 R15 1.83841 0.00367 0.00339 0.00126 0.00465 1.84305 A1 1.91766 -0.00013 -0.00256 0.00170 -0.00087 1.91679 A2 1.96370 0.00019 0.00276 -0.00092 0.00184 1.96555 A3 1.87093 0.00004 0.00331 0.00105 0.00433 1.87527 A4 1.89391 -0.00022 -0.00233 -0.00102 -0.00333 1.89058 A5 1.85487 0.00011 -0.00029 -0.00070 -0.00099 1.85389 A6 1.95960 0.00000 -0.00114 -0.00003 -0.00113 1.95847 A7 1.91766 -0.00013 -0.00256 0.00170 -0.00087 1.91679 A8 1.96370 0.00019 0.00276 -0.00092 0.00184 1.96555 A9 1.87093 0.00004 0.00331 0.00105 0.00433 1.87527 A10 1.89391 -0.00022 -0.00233 -0.00102 -0.00333 1.89058 A11 1.85487 0.00011 -0.00029 -0.00070 -0.00099 1.85389 A12 1.95960 0.00000 -0.00114 -0.00003 -0.00113 1.95847 A13 1.97619 -0.00126 -0.00469 -0.00107 -0.00575 1.97044 A14 2.17231 0.00064 0.00201 0.00014 0.00215 2.17446 A15 2.13437 0.00062 0.00263 0.00094 0.00357 2.13794 A16 1.97619 -0.00126 -0.00469 -0.00107 -0.00575 1.97044 A17 2.17231 0.00064 0.00201 0.00014 0.00215 2.17446 A18 2.13437 0.00062 0.00263 0.00094 0.00357 2.13794 A19 1.83570 -0.00111 -0.00396 0.00152 -0.00245 1.83325 A20 1.83570 -0.00111 -0.00396 0.00152 -0.00245 1.83325 A21 1.85323 0.00003 0.00440 -0.00254 0.00186 1.85508 A22 1.85323 0.00003 0.00440 -0.00254 0.00186 1.85508 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02944 -0.00024 -0.00289 -0.00072 -0.00361 -1.03306 D3 1.13312 -0.00009 -0.00011 -0.00062 -0.00075 1.13236 D4 1.02944 0.00024 0.00289 0.00072 0.00361 1.03306 D5 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D6 -0.97904 0.00015 0.00278 0.00011 0.00286 -0.97617 D7 -1.13312 0.00009 0.00011 0.00062 0.00075 -1.13236 D8 0.97904 -0.00015 -0.00278 -0.00011 -0.00286 0.97617 D9 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D10 -2.81919 -0.00005 -0.00922 -0.00009 -0.00931 -2.82850 D11 0.34905 -0.00009 -0.00759 -0.00069 -0.00828 0.34077 D12 -0.66557 -0.00004 -0.00895 -0.00081 -0.00975 -0.67532 D13 2.50267 -0.00007 -0.00731 -0.00141 -0.00872 2.49395 D14 1.44533 -0.00010 -0.01164 -0.00179 -0.01343 1.43190 D15 -1.66961 -0.00013 -0.01000 -0.00239 -0.01240 -1.68202 D16 -1.05566 0.00026 0.00645 0.00215 0.00858 -1.04708 D17 3.10183 0.00045 0.00950 0.00131 0.01079 3.11262 D18 1.05689 0.00045 0.01189 0.00282 0.01475 1.07164 D19 2.81919 0.00005 0.00922 0.00009 0.00931 2.82850 D20 -0.34905 0.00009 0.00759 0.00069 0.00828 -0.34077 D21 0.66557 0.00004 0.00895 0.00081 0.00975 0.67532 D22 -2.50267 0.00007 0.00731 0.00141 0.00872 -2.49395 D23 -1.44533 0.00010 0.01164 0.00179 0.01343 -1.43190 D24 1.66961 0.00013 0.01000 0.00239 0.01240 1.68202 D25 1.05566 -0.00026 -0.00645 -0.00215 -0.00858 1.04708 D26 -3.10183 -0.00045 -0.00950 -0.00131 -0.01079 -3.11262 D27 -1.05689 -0.00045 -0.01189 -0.00282 -0.01475 -1.07164 D28 -3.11535 -0.00015 0.00159 -0.00118 0.00041 -3.11494 D29 0.00025 -0.00012 0.00000 -0.00061 -0.00061 -0.00036 D30 3.11535 0.00015 -0.00159 0.00118 -0.00041 3.11494 D31 -0.00025 0.00012 -0.00000 0.00061 0.00061 0.00036 Item Value Threshold Converged? Maximum Force 0.003674 0.002500 NO RMS Force 0.000922 0.001667 YES Maximum Displacement 0.023277 0.010000 NO RMS Displacement 0.007119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554108 0.000000 3 C 1.527617 2.521733 0.000000 4 C 2.521733 1.527617 3.869141 0.000000 5 O 1.405636 2.463999 2.378963 2.943660 0.000000 6 O 2.463999 1.405636 2.943660 2.378963 3.698506 7 O 2.390666 3.703928 1.338227 4.890912 2.633144 8 O 3.703928 2.390666 4.890912 1.338227 4.258259 9 O 2.436835 2.815258 1.220058 4.318889 3.466101 10 O 2.815258 2.436835 4.318889 1.220058 2.735295 11 H 1.104426 2.159658 2.120351 2.768663 2.090291 12 H 2.159658 1.104426 2.768663 2.120351 2.673277 13 H 1.908454 2.585949 3.209968 2.510565 0.976715 14 H 2.585949 1.908454 2.510565 3.209968 3.873913 15 H 3.218334 4.369547 1.863921 5.679253 3.564679 16 H 4.369547 3.218334 5.679253 1.863921 4.730278 6 7 8 9 10 6 O 0.000000 7 O 4.258259 0.000000 8 O 2.633144 6.037672 0.000000 9 O 2.735295 2.243584 5.084220 0.000000 10 O 3.466101 5.084220 2.243584 5.031147 0.000000 11 H 2.673277 2.799433 3.881517 2.960439 2.927162 12 H 2.090291 3.881517 2.799433 2.927162 2.960439 13 H 3.873913 3.557846 3.832776 4.236995 1.955965 14 H 0.976715 3.832776 3.557846 1.955965 4.236995 15 H 4.730278 0.975302 6.746741 2.269123 5.979155 16 H 3.564679 6.746741 0.975302 5.979155 2.269123 11 12 13 14 15 11 H 0.000000 12 H 3.058188 0.000000 13 H 2.307373 2.911012 0.000000 14 H 2.911012 2.307373 4.271230 0.000000 15 H 3.613488 4.456675 4.506784 4.129600 0.000000 16 H 4.456675 3.613488 4.129600 4.506784 7.515715 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771233 -0.063631 -0.070453 2 6 0 -0.771233 0.063631 0.070453 3 6 0 1.162882 -1.537068 -0.166399 4 6 0 -1.162882 1.537068 0.166399 5 8 0 1.461931 0.507577 1.012354 6 8 0 -1.461931 -0.507577 -1.012354 7 8 0 2.458587 -1.749342 0.092332 8 8 0 -2.458587 1.749342 -0.092332 9 8 0 0.399806 -2.437907 -0.474209 10 8 0 -0.399806 2.437907 0.474209 11 1 0 1.054522 0.394296 -1.034718 12 1 0 -1.054522 -0.394296 1.034718 13 1 0 1.199040 1.448247 1.012785 14 1 0 -1.199040 -1.448247 -1.012785 15 1 0 2.606507 -2.706889 -0.019193 16 1 0 -2.606507 2.706889 0.019193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5614026 0.8970882 0.6834620 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.7814960561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.375168455 A.U. after 11 cycles Convg = 0.3883D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001438092 RMS 0.000357810 Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.07D+00 RLast= 5.12D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00162 0.00230 0.01298 0.01380 0.01418 Eigenvalues --- 0.02017 0.03303 0.04013 0.04495 0.05206 Eigenvalues --- 0.05314 0.05488 0.05779 0.07989 0.08303 Eigenvalues --- 0.16000 0.16000 0.16605 0.17584 0.18066 Eigenvalues --- 0.19417 0.20163 0.22319 0.23778 0.24995 Eigenvalues --- 0.25000 0.26200 0.30581 0.33564 0.34283 Eigenvalues --- 0.37777 0.38455 0.41024 0.41495 0.51321 Eigenvalues --- 0.51540 0.54323 0.76753 0.79768 0.93404 Eigenvalues --- 0.94280 1.056501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.10195 1.87271 -3.32090 0.51336 0.95471 DIIS coeff's: 0.31511 -0.53627 0.12396 0.01260 0.00725 DIIS coeff's: -0.04448 Cosine: 0.841 > 0.500 Length: 1.595 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00718384 RMS(Int)= 0.00009351 Iteration 2 RMS(Cart)= 0.00008961 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93684 -0.00098 -0.00269 0.00030 -0.00239 2.93445 R2 2.88678 -0.00018 0.00073 -0.00026 0.00047 2.88725 R3 2.65627 0.00014 0.00027 -0.00032 -0.00004 2.65622 R4 2.08706 0.00014 0.00107 -0.00016 0.00091 2.08797 R5 2.88678 -0.00018 0.00073 -0.00026 0.00047 2.88725 R6 2.65627 0.00014 0.00027 -0.00032 -0.00004 2.65622 R7 2.08706 0.00014 0.00107 -0.00016 0.00091 2.08797 R8 2.52888 -0.00084 -0.00324 0.00065 -0.00259 2.52629 R9 2.30558 0.00008 0.00038 0.00010 0.00048 2.30605 R10 2.52888 -0.00084 -0.00324 0.00065 -0.00259 2.52629 R11 2.30558 0.00008 0.00038 0.00010 0.00048 2.30605 R12 1.84572 -0.00005 0.00075 -0.00022 0.00052 1.84625 R13 1.84572 -0.00005 0.00075 -0.00022 0.00052 1.84625 R14 1.84305 0.00144 0.00150 0.00088 0.00238 1.84543 R15 1.84305 0.00144 0.00150 0.00088 0.00238 1.84543 A1 1.91679 -0.00032 -0.00017 -0.00021 -0.00042 1.91637 A2 1.96555 -0.00018 0.00127 -0.00058 0.00070 1.96625 A3 1.87527 0.00007 -0.00060 0.00090 0.00027 1.87554 A4 1.89058 0.00038 0.00076 -0.00005 0.00070 1.89128 A5 1.85389 0.00004 -0.00088 -0.00039 -0.00130 1.85259 A6 1.95847 -0.00000 -0.00046 0.00032 -0.00010 1.95837 A7 1.91679 -0.00032 -0.00017 -0.00021 -0.00042 1.91637 A8 1.96555 -0.00018 0.00127 -0.00058 0.00070 1.96625 A9 1.87527 0.00007 -0.00060 0.00090 0.00027 1.87554 A10 1.89058 0.00038 0.00076 -0.00005 0.00070 1.89128 A11 1.85389 0.00004 -0.00088 -0.00039 -0.00130 1.85259 A12 1.95847 -0.00000 -0.00046 0.00032 -0.00010 1.95837 A13 1.97044 0.00009 0.00013 0.00020 0.00032 1.97076 A14 2.17446 -0.00029 -0.00014 -0.00070 -0.00086 2.17361 A15 2.13794 0.00021 0.00001 0.00053 0.00053 2.13847 A16 1.97044 0.00009 0.00013 0.00020 0.00032 1.97076 A17 2.17446 -0.00029 -0.00014 -0.00070 -0.00086 2.17361 A18 2.13794 0.00021 0.00001 0.00053 0.00053 2.13847 A19 1.83325 -0.00057 -0.00414 -0.00032 -0.00446 1.82880 A20 1.83325 -0.00057 -0.00414 -0.00032 -0.00446 1.82880 A21 1.85508 -0.00001 0.00092 -0.00053 0.00038 1.85547 A22 1.85508 -0.00001 0.00092 -0.00053 0.00038 1.85547 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03306 0.00014 0.00166 -0.00059 0.00107 -1.03199 D3 1.13236 0.00008 0.00156 0.00007 0.00160 1.13397 D4 1.03306 -0.00014 -0.00166 0.00059 -0.00107 1.03199 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.97617 -0.00007 -0.00010 0.00067 0.00053 -0.97564 D7 -1.13236 -0.00008 -0.00156 -0.00007 -0.00160 -1.13397 D8 0.97617 0.00007 0.00010 -0.00067 -0.00053 0.97564 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -2.82850 0.00004 0.00623 0.00084 0.00709 -2.82141 D11 0.34077 -0.00001 0.00798 -0.00039 0.00760 0.34837 D12 -0.67532 -0.00014 0.00818 -0.00004 0.00815 -0.66717 D13 2.49395 -0.00019 0.00993 -0.00127 0.00866 2.50261 D14 1.43190 0.00009 0.00759 0.00010 0.00768 1.43958 D15 -1.68202 0.00004 0.00934 -0.00113 0.00820 -1.67382 D16 -1.04708 0.00009 0.02415 -0.00060 0.02356 -1.02353 D17 3.11262 0.00035 0.02309 0.00008 0.02315 3.13577 D18 1.07164 0.00006 0.02395 0.00040 0.02436 1.09600 D19 2.82850 -0.00004 -0.00623 -0.00084 -0.00709 2.82141 D20 -0.34077 0.00001 -0.00798 0.00039 -0.00760 -0.34837 D21 0.67532 0.00014 -0.00818 0.00004 -0.00815 0.66717 D22 -2.49395 0.00019 -0.00993 0.00127 -0.00866 -2.50261 D23 -1.43190 -0.00009 -0.00759 -0.00010 -0.00768 -1.43958 D24 1.68202 -0.00004 -0.00934 0.00113 -0.00820 1.67382 D25 1.04708 -0.00009 -0.02415 0.00060 -0.02356 1.02353 D26 -3.11262 -0.00035 -0.02309 -0.00008 -0.02315 -3.13577 D27 -1.07164 -0.00006 -0.02395 -0.00040 -0.02436 -1.09600 D28 -3.11494 -0.00017 -0.00026 -0.00239 -0.00265 -3.11759 D29 -0.00036 -0.00013 -0.00197 -0.00121 -0.00318 -0.00354 D30 3.11494 0.00017 0.00026 0.00239 0.00265 3.11759 D31 0.00036 0.00013 0.00197 0.00121 0.00318 0.00354 Item Value Threshold Converged? Maximum Force 0.001438 0.002500 YES RMS Force 0.000358 0.001667 YES Maximum Displacement 0.030708 0.010000 NO RMS Displacement 0.007170 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552845 0.000000 3 C 1.527867 2.520527 0.000000 4 C 2.520527 1.527867 3.868273 0.000000 5 O 1.405613 2.463481 2.379755 2.942338 0.000000 6 O 2.463481 1.405613 2.942338 2.379755 3.698329 7 O 2.390024 3.700508 1.336857 4.888240 2.630817 8 O 3.700508 2.390024 4.888240 1.336857 4.256516 9 O 2.436739 2.814840 1.220311 4.318329 3.468739 10 O 2.814840 2.436739 4.318329 1.220311 2.731670 11 H 1.104907 2.159112 2.119920 2.768506 2.090580 12 H 2.159112 1.104907 2.768506 2.119920 2.673054 13 H 1.905528 2.571663 3.209062 2.494497 0.976992 14 H 2.571663 1.905528 2.494497 3.209062 3.863047 15 H 3.219119 4.367374 1.863908 5.677907 3.564123 16 H 4.367374 3.219119 5.677907 1.863908 4.729362 6 7 8 9 10 6 O 0.000000 7 O 4.256516 0.000000 8 O 2.630817 6.033293 0.000000 9 O 2.731670 2.242908 5.081833 0.000000 10 O 3.468739 5.081833 2.242908 5.030975 0.000000 11 H 2.673054 2.801750 3.876523 2.956681 2.930923 12 H 2.090580 3.876523 2.801750 2.930923 2.956681 13 H 3.863047 3.561013 3.815537 4.233720 1.941596 14 H 0.976992 3.815537 3.561013 1.941596 4.233720 15 H 4.729362 0.976561 6.743712 2.269097 5.978091 16 H 3.564123 6.743712 0.976561 5.978091 2.269097 11 12 13 14 15 11 H 0.000000 12 H 3.058405 0.000000 13 H 2.313107 2.892280 0.000000 14 H 2.892280 2.313107 4.251782 0.000000 15 H 3.616643 4.452846 4.510212 4.114345 0.000000 16 H 4.452846 3.616643 4.114345 4.510212 7.514122 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770382 -0.063187 -0.073152 2 6 0 -0.770382 0.063187 0.073152 3 6 0 1.162048 -1.536911 -0.168623 4 6 0 -1.162048 1.536911 0.168623 5 8 0 1.465585 0.510790 1.005268 6 8 0 -1.465585 -0.510790 -1.005268 7 8 0 2.455503 -1.749821 0.093730 8 8 0 -2.455503 1.749821 -0.093730 9 8 0 0.398919 -2.436841 -0.479942 10 8 0 -0.398919 2.436841 0.479942 11 1 0 1.050045 0.392318 -1.040170 12 1 0 -1.050045 -0.392318 1.040170 13 1 0 1.182790 1.445910 1.014773 14 1 0 -1.182790 -1.445910 -1.014773 15 1 0 2.603255 -2.708936 -0.015540 16 1 0 -2.603255 2.708936 0.015540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5619536 0.8982967 0.6838425 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0011128631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -607.375184185 A.U. after 11 cycles Convg = 0.4122D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000331443 RMS 0.000120879 Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 6.51D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00154 0.00230 0.01298 0.01380 0.01495 Eigenvalues --- 0.02018 0.03178 0.04013 0.04528 0.05198 Eigenvalues --- 0.05379 0.05491 0.05865 0.07990 0.08359 Eigenvalues --- 0.16000 0.16000 0.16664 0.17585 0.17905 Eigenvalues --- 0.19400 0.20173 0.22638 0.24995 0.25000 Eigenvalues --- 0.25381 0.26426 0.29882 0.32488 0.34283 Eigenvalues --- 0.35745 0.37777 0.41024 0.41167 0.49641 Eigenvalues --- 0.51321 0.52490 0.68767 0.76753 0.93404 Eigenvalues --- 0.94280 1.056781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.30084 -0.41807 0.04459 -0.19725 0.47857 DIIS coeff's: -0.10920 -0.09470 -0.08971 0.10462 -0.00942 DIIS coeff's: 0.00520 -0.01549 Cosine: 0.816 > 0.500 Length: 1.045 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00125245 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93445 0.00005 -0.00015 0.00017 0.00002 2.93447 R2 2.88725 -0.00016 -0.00077 0.00008 -0.00069 2.88656 R3 2.65622 0.00027 0.00047 0.00007 0.00054 2.65676 R4 2.08797 -0.00002 0.00015 -0.00025 -0.00010 2.08787 R5 2.88725 -0.00016 -0.00077 0.00008 -0.00069 2.88656 R6 2.65622 0.00027 0.00047 0.00007 0.00054 2.65676 R7 2.08797 -0.00002 0.00015 -0.00025 -0.00010 2.08787 R8 2.52629 -0.00001 -0.00004 0.00001 -0.00003 2.52626 R9 2.30605 0.00012 0.00004 0.00010 0.00014 2.30619 R10 2.52629 -0.00001 -0.00004 0.00001 -0.00003 2.52626 R11 2.30605 0.00012 0.00004 0.00010 0.00014 2.30619 R12 1.84625 0.00009 0.00011 -0.00012 -0.00001 1.84624 R13 1.84625 0.00009 0.00011 -0.00012 -0.00001 1.84624 R14 1.84543 0.00032 0.00051 0.00005 0.00056 1.84599 R15 1.84543 0.00032 0.00051 0.00005 0.00056 1.84599 A1 1.91637 -0.00007 0.00012 0.00002 0.00012 1.91650 A2 1.96625 -0.00008 -0.00046 -0.00006 -0.00052 1.96573 A3 1.87554 0.00003 -0.00004 -0.00032 -0.00036 1.87518 A4 1.89128 0.00014 0.00062 -0.00023 0.00038 1.89166 A5 1.85259 -0.00001 -0.00007 0.00062 0.00055 1.85314 A6 1.95837 -0.00002 -0.00013 0.00002 -0.00010 1.95827 A7 1.91637 -0.00007 0.00012 0.00002 0.00012 1.91650 A8 1.96625 -0.00008 -0.00046 -0.00006 -0.00052 1.96573 A9 1.87554 0.00003 -0.00004 -0.00032 -0.00036 1.87518 A10 1.89128 0.00014 0.00062 -0.00023 0.00038 1.89166 A11 1.85259 -0.00001 -0.00007 0.00062 0.00055 1.85314 A12 1.95837 -0.00002 -0.00013 0.00002 -0.00010 1.95827 A13 1.97076 0.00015 0.00040 0.00004 0.00043 1.97119 A14 2.17361 -0.00020 -0.00018 -0.00024 -0.00042 2.17319 A15 2.13847 0.00004 -0.00020 0.00021 0.00001 2.13847 A16 1.97076 0.00015 0.00040 0.00004 0.00043 1.97119 A17 2.17361 -0.00020 -0.00018 -0.00024 -0.00042 2.17319 A18 2.13847 0.00004 -0.00020 0.00021 0.00001 2.13847 A19 1.82880 0.00033 0.00077 0.00021 0.00098 1.82978 A20 1.82880 0.00033 0.00077 0.00021 0.00098 1.82978 A21 1.85547 0.00001 -0.00005 -0.00002 -0.00007 1.85540 A22 1.85547 0.00001 -0.00005 -0.00002 -0.00007 1.85540 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03199 0.00008 0.00054 -0.00033 0.00022 -1.03177 D3 1.13397 0.00003 0.00005 -0.00057 -0.00052 1.13345 D4 1.03199 -0.00008 -0.00054 0.00033 -0.00022 1.03177 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.97564 -0.00006 -0.00049 -0.00024 -0.00073 -0.97637 D7 -1.13397 -0.00003 -0.00005 0.00057 0.00052 -1.13345 D8 0.97564 0.00006 0.00049 0.00024 0.00073 0.97637 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -2.82141 0.00005 -0.00085 0.00074 -0.00011 -2.82152 D11 0.34837 0.00002 -0.00122 0.00045 -0.00076 0.34761 D12 -0.66717 0.00000 -0.00095 0.00052 -0.00043 -0.66760 D13 2.50261 -0.00002 -0.00132 0.00023 -0.00108 2.50153 D14 1.43958 0.00004 -0.00081 0.00077 -0.00004 1.43954 D15 -1.67382 0.00002 -0.00117 0.00048 -0.00069 -1.67451 D16 -1.02353 -0.00010 -0.00432 0.00033 -0.00398 -1.02751 D17 3.13577 -0.00006 -0.00457 0.00052 -0.00406 3.13170 D18 1.09600 -0.00013 -0.00481 -0.00011 -0.00491 1.09108 D19 2.82141 -0.00005 0.00085 -0.00074 0.00011 2.82152 D20 -0.34837 -0.00002 0.00122 -0.00045 0.00076 -0.34761 D21 0.66717 -0.00000 0.00095 -0.00052 0.00043 0.66760 D22 -2.50261 0.00002 0.00132 -0.00023 0.00108 -2.50153 D23 -1.43958 -0.00004 0.00081 -0.00077 0.00004 -1.43954 D24 1.67382 -0.00002 0.00117 -0.00048 0.00069 1.67451 D25 1.02353 0.00010 0.00432 -0.00033 0.00398 1.02751 D26 -3.13577 0.00006 0.00457 -0.00052 0.00406 -3.13170 D27 -1.09600 0.00013 0.00481 0.00011 0.00491 -1.09108 D28 -3.11759 -0.00009 -0.00203 -0.00095 -0.00299 -3.12058 D29 -0.00354 -0.00007 -0.00168 -0.00068 -0.00236 -0.00590 D30 3.11759 0.00009 0.00203 0.00095 0.00299 3.12058 D31 0.00354 0.00007 0.00168 0.00068 0.00236 0.00590 Item Value Threshold Converged? Maximum Force 0.000331 0.002500 YES RMS Force 0.000121 0.001667 YES Maximum Displacement 0.004441 0.010000 YES RMS Displacement 0.001252 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5279 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.4056 -DE/DX = 0.0003 ! ! R4 R(1,11) 1.1049 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5279 -DE/DX = -0.0002 ! ! R6 R(2,6) 1.4056 -DE/DX = 0.0003 ! ! R7 R(2,12) 1.1049 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3369 -DE/DX = 0.0 ! ! R9 R(3,9) 1.2203 -DE/DX = 0.0001 ! ! R10 R(4,8) 1.3369 -DE/DX = 0.0 ! ! R11 R(4,10) 1.2203 -DE/DX = 0.0001 ! ! R12 R(5,13) 0.977 -DE/DX = 0.0001 ! ! R13 R(6,14) 0.977 -DE/DX = 0.0001 ! ! R14 R(7,15) 0.9766 -DE/DX = 0.0003 ! ! R15 R(8,16) 0.9766 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 109.8001 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 112.6577 -DE/DX = -0.0001 ! ! A3 A(2,1,11) 107.4605 -DE/DX = 0.0 ! ! A4 A(3,1,5) 108.3626 -DE/DX = 0.0001 ! ! A5 A(3,1,11) 106.1454 -DE/DX = 0.0 ! ! A6 A(5,1,11) 112.2066 -DE/DX = 0.0 ! ! A7 A(1,2,4) 109.8001 -DE/DX = -0.0001 ! ! A8 A(1,2,6) 112.6577 -DE/DX = -0.0001 ! ! A9 A(1,2,12) 107.4605 -DE/DX = 0.0 ! ! A10 A(4,2,6) 108.3626 -DE/DX = 0.0001 ! ! A11 A(4,2,12) 106.1454 -DE/DX = 0.0 ! ! A12 A(6,2,12) 112.2066 -DE/DX = 0.0 ! ! A13 A(1,3,7) 112.916 -DE/DX = 0.0002 ! ! A14 A(1,3,9) 124.5384 -DE/DX = -0.0002 ! ! A15 A(7,3,9) 122.5251 -DE/DX = 0.0 ! ! A16 A(2,4,8) 112.916 -DE/DX = 0.0002 ! ! A17 A(2,4,10) 124.5384 -DE/DX = -0.0002 ! ! A18 A(8,4,10) 122.5251 -DE/DX = 0.0 ! ! A19 A(1,5,13) 104.7824 -DE/DX = 0.0003 ! ! A20 A(2,6,14) 104.7824 -DE/DX = 0.0003 ! ! A21 A(3,7,15) 106.3106 -DE/DX = 0.0 ! ! A22 A(4,8,16) 106.3106 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -59.1284 -DE/DX = 0.0001 ! ! D3 D(3,1,2,12) 64.9717 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) 59.1284 -DE/DX = -0.0001 ! ! D5 D(5,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -55.8999 -DE/DX = -0.0001 ! ! D7 D(11,1,2,4) -64.9717 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 55.8999 -DE/DX = 0.0001 ! ! D9 D(11,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) -161.6549 -DE/DX = 0.0 ! ! D11 D(2,1,3,9) 19.9603 -DE/DX = 0.0 ! ! D12 D(5,1,3,7) -38.2262 -DE/DX = 0.0 ! ! D13 D(5,1,3,9) 143.389 -DE/DX = 0.0 ! ! D14 D(11,1,3,7) 82.482 -DE/DX = 0.0 ! ! D15 D(11,1,3,9) -95.9027 -DE/DX = 0.0 ! ! D16 D(2,1,5,13) -58.6438 -DE/DX = -0.0001 ! ! D17 D(3,1,5,13) 179.6661 -DE/DX = -0.0001 ! ! D18 D(11,1,5,13) 62.796 -DE/DX = -0.0001 ! ! D19 D(1,2,4,8) 161.6549 -DE/DX = 0.0 ! ! D20 D(1,2,4,10) -19.9603 -DE/DX = 0.0 ! ! D21 D(6,2,4,8) 38.2262 -DE/DX = 0.0 ! ! D22 D(6,2,4,10) -143.389 -DE/DX = 0.0 ! ! D23 D(12,2,4,8) -82.482 -DE/DX = 0.0 ! ! D24 D(12,2,4,10) 95.9027 -DE/DX = 0.0 ! ! D25 D(1,2,6,14) 58.6438 -DE/DX = 0.0001 ! ! D26 D(4,2,6,14) -179.6661 -DE/DX = 0.0001 ! ! D27 D(12,2,6,14) -62.796 -DE/DX = 0.0001 ! ! D28 D(1,3,7,15) -178.6249 -DE/DX = -0.0001 ! ! D29 D(9,3,7,15) -0.2029 -DE/DX = -0.0001 ! ! D30 D(2,4,8,16) 178.6249 -DE/DX = 0.0001 ! ! D31 D(10,4,8,16) 0.2029 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552845 0.000000 3 C 1.527867 2.520527 0.000000 4 C 2.520527 1.527867 3.868273 0.000000 5 O 1.405613 2.463481 2.379755 2.942338 0.000000 6 O 2.463481 1.405613 2.942338 2.379755 3.698329 7 O 2.390024 3.700508 1.336857 4.888240 2.630817 8 O 3.700508 2.390024 4.888240 1.336857 4.256516 9 O 2.436739 2.814840 1.220311 4.318329 3.468739 10 O 2.814840 2.436739 4.318329 1.220311 2.731670 11 H 1.104907 2.159112 2.119920 2.768506 2.090580 12 H 2.159112 1.104907 2.768506 2.119920 2.673054 13 H 1.905528 2.571663 3.209062 2.494497 0.976992 14 H 2.571663 1.905528 2.494497 3.209062 3.863047 15 H 3.219119 4.367374 1.863908 5.677907 3.564123 16 H 4.367374 3.219119 5.677907 1.863908 4.729362 6 7 8 9 10 6 O 0.000000 7 O 4.256516 0.000000 8 O 2.630817 6.033293 0.000000 9 O 2.731670 2.242908 5.081833 0.000000 10 O 3.468739 5.081833 2.242908 5.030975 0.000000 11 H 2.673054 2.801750 3.876523 2.956681 2.930923 12 H 2.090580 3.876523 2.801750 2.930923 2.956681 13 H 3.863047 3.561013 3.815537 4.233720 1.941596 14 H 0.976992 3.815537 3.561013 1.941596 4.233720 15 H 4.729362 0.976561 6.743712 2.269097 5.978091 16 H 3.564123 6.743712 0.976561 5.978091 2.269097 11 12 13 14 15 11 H 0.000000 12 H 3.058405 0.000000 13 H 2.313107 2.892280 0.000000 14 H 2.892280 2.313107 4.251782 0.000000 15 H 3.616643 4.452846 4.510212 4.114345 0.000000 16 H 4.452846 3.616643 4.114345 4.510212 7.514122 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770382 -0.063187 -0.073152 2 6 0 -0.770382 0.063187 0.073152 3 6 0 1.162048 -1.536911 -0.168623 4 6 0 -1.162048 1.536911 0.168623 5 8 0 1.465585 0.510790 1.005268 6 8 0 -1.465585 -0.510790 -1.005268 7 8 0 2.455503 -1.749821 0.093730 8 8 0 -2.455503 1.749821 -0.093730 9 8 0 0.398919 -2.436841 -0.479942 10 8 0 -0.398919 2.436841 0.479942 11 1 0 1.050045 0.392318 -1.040170 12 1 0 -1.050045 -0.392318 1.040170 13 1 0 1.182790 1.445910 1.014773 14 1 0 -1.182790 -1.445910 -1.014773 15 1 0 2.603255 -2.708936 -0.015540 16 1 0 -2.603255 2.708936 0.015540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5619536 0.8982967 0.6838425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.21817 -19.21817 -19.16774 -19.16774 -19.15218 Alpha occ. eigenvalues -- -19.15218 -10.34534 -10.34534 -10.26826 -10.26808 Alpha occ. eigenvalues -- -1.13359 -1.13155 -1.04644 -1.04456 -1.03273 Alpha occ. eigenvalues -- -1.02304 -0.77855 -0.72465 -0.64439 -0.59957 Alpha occ. eigenvalues -- -0.55314 -0.52656 -0.52173 -0.50824 -0.49747 Alpha occ. eigenvalues -- -0.48124 -0.47489 -0.44674 -0.42277 -0.41860 Alpha occ. eigenvalues -- -0.40474 -0.38462 -0.36675 -0.34108 -0.33859 Alpha occ. eigenvalues -- -0.31449 -0.29563 -0.28715 -0.26799 Alpha virt. eigenvalues -- -0.02188 -0.01275 0.05597 0.06450 0.10514 Alpha virt. eigenvalues -- 0.12567 0.12659 0.15786 0.17623 0.21506 Alpha virt. eigenvalues -- 0.24403 0.24912 0.26481 0.29954 0.30007 Alpha virt. eigenvalues -- 0.37338 0.40850 0.50234 0.53045 0.56491 Alpha virt. eigenvalues -- 0.56715 0.57457 0.58612 0.61792 0.63137 Alpha virt. eigenvalues -- 0.65377 0.66802 0.70223 0.73290 0.75720 Alpha virt. eigenvalues -- 0.75785 0.76362 0.76959 0.80742 0.82918 Alpha virt. eigenvalues -- 0.85141 0.85267 0.86651 0.87817 0.92019 Alpha virt. eigenvalues -- 0.92512 0.95604 0.96201 0.97180 1.01750 Alpha virt. eigenvalues -- 1.02762 1.05261 1.05320 1.05685 1.07808 Alpha virt. eigenvalues -- 1.14178 1.16537 1.19985 1.27044 1.27200 Alpha virt. eigenvalues -- 1.30874 1.33717 1.39034 1.40037 1.42731 Alpha virt. eigenvalues -- 1.45285 1.52543 1.54897 1.57540 1.58772 Alpha virt. eigenvalues -- 1.62733 1.63507 1.66096 1.69365 1.72886 Alpha virt. eigenvalues -- 1.74081 1.75837 1.76480 1.78485 1.79228 Alpha virt. eigenvalues -- 1.80607 1.81905 1.83842 1.89840 1.91112 Alpha virt. eigenvalues -- 1.92572 1.94802 1.97047 1.97074 2.02147 Alpha virt. eigenvalues -- 2.02378 2.08572 2.09170 2.16646 2.19463 Alpha virt. eigenvalues -- 2.23550 2.32263 2.35186 2.36346 2.41364 Alpha virt. eigenvalues -- 2.46796 2.50491 2.51118 2.54583 2.57173 Alpha virt. eigenvalues -- 2.57193 2.63070 2.65557 2.70311 2.70842 Alpha virt. eigenvalues -- 2.83022 2.83687 2.87068 2.94761 2.95855 Alpha virt. eigenvalues -- 2.98440 3.11095 3.13674 3.72082 3.81231 Alpha virt. eigenvalues -- 3.84469 3.95470 4.09862 4.17645 4.27641 Alpha virt. eigenvalues -- 4.34557 4.48709 4.65625 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.042595 2 C 0.042595 3 C 0.599577 4 C 0.599577 5 O -0.633196 6 O -0.633196 7 O -0.532574 8 O -0.532574 9 O -0.491474 10 O -0.491474 11 H 0.169080 12 H 0.169080 13 H 0.428705 14 H 0.428705 15 H 0.417286 16 H 0.417286 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.211675 2 C 0.211675 3 C 0.599577 4 C 0.599577 5 O -0.204490 6 O -0.204490 7 O -0.115288 8 O -0.115288 9 O -0.491474 10 O -0.491474 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1532.8401 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H6O6\MILO\27-Sep-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_tartaric_acid_4154\\0,1\C,0.77038194 43,-0.0631874816,-0.0731521712\C,-0.7703819443,0.0631874816,0.07315217 12\C,1.1620479574,-1.5369108222,-0.1686231401\C,-1.1620479574,1.536910 8222,0.1686231401\O,1.4655854203,0.5107897659,1.0052676121\O,-1.465585 4203,-0.5107897659,-1.0052676121\O,2.455503298,-1.749820854,0.09372981 94\O,-2.455503298,1.749820854,-0.0937298194\O,0.3989193422,-2.43684149 13,-0.4799418421\O,-0.3989193422,2.4368414913,0.4799418421\H,1.0500446 952,0.3923181997,-1.0401695446\H,-1.0500446952,-0.3923181997,1.0401695 446\H,1.1827902169,1.4459103022,1.0147726072\H,-1.1827902169,-1.445910 3022,-1.0147726072\H,2.6032547419,-2.7089356625,-0.0155397717\H,-2.603 2547419,2.7089356625,0.0155397717\\Version=IA64L-G03RevC.02\State=1-AG \HF=-607.3751842\RMSD=4.122e-09\RMSF=1.816e-04\Dipole=0.,0.,0.\PG=CI [ X(C4H6O6)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 11 minutes 3.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 05:36:35 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-20048.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23217. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------- L_tartaric_acid_4154 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.7703819443,-0.0631874816,-0.0731521712 C,0,-0.7703819443,0.0631874816,0.0731521712 C,0,1.1620479574,-1.5369108222,-0.1686231401 C,0,-1.1620479574,1.5369108222,0.1686231401 O,0,1.4655854203,0.5107897659,1.0052676121 O,0,-1.4655854203,-0.5107897659,-1.0052676121 O,0,2.455503298,-1.749820854,0.0937298194 O,0,-2.455503298,1.749820854,-0.0937298194 O,0,0.3989193422,-2.4368414913,-0.4799418421 O,0,-0.3989193422,2.4368414913,0.4799418421 H,0,1.0500446952,0.3923181997,-1.0401695446 H,0,-1.0500446952,-0.3923181997,1.0401695446 H,0,1.1827902169,1.4459103022,1.0147726072 H,0,-1.1827902169,-1.4459103022,-1.0147726072 H,0,2.6032547419,-2.7089356625,-0.0155397717 H,0,-2.6032547419,2.7089356625,0.0155397717 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552845 0.000000 3 C 1.527867 2.520527 0.000000 4 C 2.520527 1.527867 3.868273 0.000000 5 O 1.405613 2.463481 2.379755 2.942338 0.000000 6 O 2.463481 1.405613 2.942338 2.379755 3.698329 7 O 2.390024 3.700508 1.336857 4.888240 2.630817 8 O 3.700508 2.390024 4.888240 1.336857 4.256516 9 O 2.436739 2.814840 1.220311 4.318329 3.468739 10 O 2.814840 2.436739 4.318329 1.220311 2.731670 11 H 1.104907 2.159112 2.119920 2.768506 2.090580 12 H 2.159112 1.104907 2.768506 2.119920 2.673054 13 H 1.905528 2.571663 3.209062 2.494497 0.976992 14 H 2.571663 1.905528 2.494497 3.209062 3.863047 15 H 3.219119 4.367374 1.863908 5.677907 3.564123 16 H 4.367374 3.219119 5.677907 1.863908 4.729362 6 7 8 9 10 6 O 0.000000 7 O 4.256516 0.000000 8 O 2.630817 6.033293 0.000000 9 O 2.731670 2.242908 5.081833 0.000000 10 O 3.468739 5.081833 2.242908 5.030975 0.000000 11 H 2.673054 2.801750 3.876523 2.956681 2.930923 12 H 2.090580 3.876523 2.801750 2.930923 2.956681 13 H 3.863047 3.561013 3.815537 4.233720 1.941596 14 H 0.976992 3.815537 3.561013 1.941596 4.233720 15 H 4.729362 0.976561 6.743712 2.269097 5.978091 16 H 3.564123 6.743712 0.976561 5.978091 2.269097 11 12 13 14 15 11 H 0.000000 12 H 3.058405 0.000000 13 H 2.313107 2.892280 0.000000 14 H 2.892280 2.313107 4.251782 0.000000 15 H 3.616643 4.452846 4.510212 4.114345 0.000000 16 H 4.452846 3.616643 4.114345 4.510212 7.514122 16 16 H 0.000000 Framework group CI[X(C4H6O6)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770382 -0.063187 -0.073152 2 6 0 -0.770382 0.063187 0.073152 3 6 0 1.162048 -1.536911 -0.168623 4 6 0 -1.162048 1.536911 0.168623 5 8 0 1.465585 0.510790 1.005268 6 8 0 -1.465585 -0.510790 -1.005268 7 8 0 2.455503 -1.749821 0.093730 8 8 0 -2.455503 1.749821 -0.093730 9 8 0 0.398919 -2.436841 -0.479942 10 8 0 -0.398919 2.436841 0.479942 11 1 0 1.050045 0.392318 -1.040170 12 1 0 -1.050045 -0.392318 1.040170 13 1 0 1.182790 1.445910 1.014773 14 1 0 -1.182790 -1.445910 -1.014773 15 1 0 2.603255 -2.708936 -0.015540 16 1 0 -2.603255 2.708936 0.015540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5619536 0.8982967 0.6838425 120 basis functions, 186 primitive gaussians, 120 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0011128631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) SCF Done: E(RPBE+HF-PBE) = -603.429111207 A.U. after 11 cycles Convg = 0.4604D-08 -V/T = 2.0073 S**2 = 0.0000 NROrb= 120 NOA= 39 NOB= 39 NVA= 81 NVB= 81 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 = 137.5522 Anisotropy = 35.0748 XX= 144.3384 YX= 9.3062 ZX= 10.0852 XY= 1.6432 YY= 130.0224 ZY= 14.1452 XZ= 13.4354 YZ= 18.9091 ZZ= 138.2959 Eigenvalues: 116.7505 134.9707 160.9354 2 C Isotropic = 137.5522 Anisotropy = 35.0748 XX= 144.3384 YX= 9.3062 ZX= 10.0852 XY= 1.6432 YY= 130.0224 ZY= 14.1452 XZ= 13.4354 YZ= 18.9091 ZZ= 138.2959 Eigenvalues: 116.7505 134.9707 160.9354 3 C Isotropic = 44.8394 Anisotropy = 99.1329 XX= 1.1522 YX= 63.1858 ZX= -15.7430 XY= 31.7409 YY= 28.0214 ZY= -4.4084 XZ= -26.3373 YZ= 2.9302 ZZ= 105.3444 Eigenvalues: -36.6442 60.2344 110.9279 4 C Isotropic = 44.8394 Anisotropy = 99.1329 XX= 1.1522 YX= 63.1858 ZX= -15.7430 XY= 31.7409 YY= 28.0214 ZY= -4.4084 XZ= -26.3373 YZ= 2.9302 ZZ= 105.3444 Eigenvalues: -36.6442 60.2344 110.9279 5 O Isotropic = 317.7484 Anisotropy = 76.8104 XX= 320.2166 YX= -45.7138 ZX= 2.4577 XY= -27.4787 YY= 340.4895 ZY= 16.9502 XZ= 8.7456 YZ= 8.7572 ZZ= 292.5392 Eigenvalues: 279.9528 304.3372 368.9553 6 O Isotropic = 317.7484 Anisotropy = 76.8104 XX= 320.2166 YX= -45.7138 ZX= 2.4577 XY= -27.4787 YY= 340.4895 ZY= 16.9502 XZ= 8.7456 YZ= 8.7572 ZZ= 292.5392 Eigenvalues: 279.9528 304.3372 368.9553 7 O Isotropic = 151.2160 Anisotropy = 150.5367 XX= 242.2178 YX= -100.6412 ZX= -8.6215 XY= 12.8522 YY= 12.4706 ZY= -22.5109 XZ= 6.8202 YZ= -69.4204 ZZ= 198.9596 Eigenvalues: -5.6969 207.7711 251.5738 8 O Isotropic = 151.2160 Anisotropy = 150.5367 XX= 242.2178 YX= -100.6412 ZX= -8.6215 XY= 12.8522 YY= 12.4706 ZY= -22.5109 XZ= 6.8202 YZ= -69.4204 ZZ= 198.9596 Eigenvalues: -5.6969 207.7711 251.5738 9 O Isotropic = -32.1434 Anisotropy = 497.3945 XX= -203.2799 YX= 5.2174 ZX= -121.2866 XY= -11.7162 YY= -142.7673 ZY= -72.5056 XZ= -141.0676 YZ= -95.3459 ZZ= 249.6169 Eigenvalues: -245.3919 -150.4912 299.4529 10 O Isotropic = -32.1434 Anisotropy = 497.3945 XX= -203.2799 YX= 5.2174 ZX= -121.2866 XY= -11.7162 YY= -142.7673 ZY= -72.5056 XZ= -141.0676 YZ= -95.3459 ZZ= 249.6169 Eigenvalues: -245.3919 -150.4912 299.4529 11 H Isotropic = 27.5204 Anisotropy = 3.9580 XX= 26.6198 YX= 0.4293 ZX= -0.6380 XY= 0.9171 YY= 26.3358 ZY= -0.7509 XZ= -0.7317 YZ= -1.4827 ZZ= 29.6056 Eigenvalues: 25.7225 26.6796 30.1590 12 H Isotropic = 27.5204 Anisotropy = 3.9580 XX= 26.6198 YX= 0.4293 ZX= -0.6380 XY= 0.9171 YY= 26.3358 ZY= -0.7509 XZ= -0.7317 YZ= -1.4827 ZZ= 29.6056 Eigenvalues: 25.7225 26.6796 30.1590 13 H Isotropic = 28.6319 Anisotropy = 22.6071 XX= 25.0597 YX= -5.9443 ZX= 3.9426 XY= -5.6332 YY= 41.6655 ZY= 3.3887 XZ= 4.8058 YZ= 4.0825 ZZ= 19.1706 Eigenvalues: 15.4117 26.7807 43.7033 14 H Isotropic = 28.6319 Anisotropy = 22.6071 XX= 25.0597 YX= -5.9443 ZX= 3.9426 XY= -5.6332 YY= 41.6655 ZY= 3.3887 XZ= 4.8058 YZ= 4.0825 ZZ= 19.1706 Eigenvalues: 15.4117 26.7807 43.7033 15 H Isotropic = 25.9863 Anisotropy = 12.6710 XX= 25.0516 YX= -8.2861 ZX= -1.2044 XY= -5.5661 YY= 29.3174 ZY= -0.4207 XZ= -1.1676 YZ= -1.6971 ZZ= 23.5899 Eigenvalues: 19.3466 24.1787 34.4336 16 H Isotropic = 25.9863 Anisotropy = 12.6710 XX= 25.0516 YX= -8.2861 ZX= -1.2044 XY= -5.5661 YY= 29.3174 ZY= -0.4207 XZ= -1.1676 YZ= -1.6971 ZZ= 23.5899 Eigenvalues: 19.3466 24.1787 34.4336 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18600 -19.18593 -19.14041 -19.14032 -19.10937 Alpha occ. eigenvalues -- -19.10935 -10.33497 -10.33476 -10.25599 -10.25515 Alpha occ. eigenvalues -- -1.17619 -1.17435 -1.08372 -1.08293 -1.06491 Alpha occ. eigenvalues -- -1.05038 -0.80340 -0.74930 -0.66224 -0.61511 Alpha occ. eigenvalues -- -0.56962 -0.53909 -0.53072 -0.51300 -0.50253 Alpha occ. eigenvalues -- -0.49667 -0.49218 -0.46125 -0.43352 -0.41631 Alpha occ. eigenvalues -- -0.40454 -0.37586 -0.36184 -0.34221 -0.34021 Alpha occ. eigenvalues -- -0.32008 -0.29133 -0.28718 -0.26096 Alpha virt. eigenvalues -- -0.00819 0.00044 0.08942 0.10743 0.13636 Alpha virt. eigenvalues -- 0.16105 0.16504 0.19865 0.20792 0.24428 Alpha virt. eigenvalues -- 0.26867 0.27510 0.30789 0.33248 0.34836 Alpha virt. eigenvalues -- 0.43804 0.46966 0.67254 0.69586 0.73452 Alpha virt. eigenvalues -- 0.74211 0.75572 0.78938 0.79789 0.80539 Alpha virt. eigenvalues -- 0.85226 0.89927 0.90428 0.95942 0.96987 Alpha virt. eigenvalues -- 1.00137 1.04174 1.06887 1.10918 1.16286 Alpha virt. eigenvalues -- 1.23914 1.32724 1.43135 1.43154 1.50142 Alpha virt. eigenvalues -- 1.50738 1.56652 1.57054 1.57752 1.58111 Alpha virt. eigenvalues -- 1.60344 1.61106 1.63454 1.64660 1.68031 Alpha virt. eigenvalues -- 1.70173 1.72748 1.76719 1.85293 1.87645 Alpha virt. eigenvalues -- 1.92345 2.03681 2.04902 2.05831 2.11030 Alpha virt. eigenvalues -- 2.14581 2.17332 2.18677 2.27318 2.27376 Alpha virt. eigenvalues -- 2.38681 2.41216 2.54206 2.55948 2.62551 Alpha virt. eigenvalues -- 2.63192 2.75624 2.75626 2.83249 2.83864 Alpha virt. eigenvalues -- 3.12970 3.16187 3.19148 3.31828 3.41669 Alpha virt. eigenvalues -- 3.51555 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.020136 2 C -0.020136 3 C 0.698870 4 C 0.698870 5 O -0.482050 6 O -0.482050 7 O -0.444725 8 O -0.444725 9 O -0.515440 10 O -0.515440 11 H 0.202111 12 H 0.202111 13 H 0.271421 14 H 0.271421 15 H 0.289949 16 H 0.289949 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181975 2 C 0.181975 3 C 0.698870 4 C 0.698870 5 O -0.210629 6 O -0.210629 7 O -0.154776 8 O -0.154776 9 O -0.515440 10 O -0.515440 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1532.5931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H6O6\MILO\27-Sep-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_tartaric_acid_4154\\0 ,1\C,0,0.7703819443,-0.0631874816,-0.0731521712\C,0,-0.7703819443,0.06 31874816,0.0731521712\C,0,1.1620479574,-1.5369108222,-0.1686231401\C,0 ,-1.1620479574,1.5369108222,0.1686231401\O,0,1.4655854203,0.5107897659 ,1.0052676121\O,0,-1.4655854203,-0.5107897659,-1.0052676121\O,0,2.4555 03298,-1.749820854,0.0937298194\O,0,-2.455503298,1.749820854,-0.093729 8194\O,0,0.3989193422,-2.4368414913,-0.4799418421\O,0,-0.3989193422,2. 4368414913,0.4799418421\H,0,1.0500446952,0.3923181997,-1.0401695446\H, 0,-1.0500446952,-0.3923181997,1.0401695446\H,0,1.1827902169,1.44591030 22,1.0147726072\H,0,-1.1827902169,-1.4459103022,-1.0147726072\H,0,2.60 32547419,-2.7089356625,-0.0155397717\H,0,-2.6032547419,2.7089356625,0. 0155397717\\Version=IA64L-G03RevC.02\State=1-AG\HF=-603.4291112\RMSD=4 .604e-09\Dipole=0.,0.,0.\PG=CI [X(C4H6O6)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 23.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 05:37:00 2006.