Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2462.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2463. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- glycerol_3416 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2121 -0.3952 -0.0844 O -0.6817 -1.0887 1.0714 O -2.1873 1.047 -0.1096 O 1.805 -1.7788 -0.11 C 1.3337 -0.4363 -0.1003 C -0.7638 1.0477 -0.0979 H -0.5852 -0.9237 -0.9664 H -1.6603 -1.0657 1.0166 H -2.4422 1.9927 -0.1048 H 2.7822 -1.7044 -0.1047 H 1.7193 0.0661 -0.9898 H 1.7359 0.0655 0.7822 H -0.4186 1.5799 -0.9874 H -0.4249 1.594 0.7851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4274 estimate D2E/DX2 ! ! R2 R(1,5) 1.5464 estimate D2E/DX2 ! ! R3 R(1,6) 1.5448 estimate D2E/DX2 ! ! R4 R(1,7) 1.0938 estimate D2E/DX2 ! ! R5 R(2,8) 0.9804 estimate D2E/DX2 ! ! R6 R(3,6) 1.4235 estimate D2E/DX2 ! ! R7 R(3,9) 0.9795 estimate D2E/DX2 ! ! R8 R(4,5) 1.4229 estimate D2E/DX2 ! ! R9 R(4,10) 0.98 estimate D2E/DX2 ! ! R10 R(5,11) 1.0919 estimate D2E/DX2 ! ! R11 R(5,12) 1.092 estimate D2E/DX2 ! ! R12 R(6,13) 1.0925 estimate D2E/DX2 ! ! R13 R(6,14) 1.0922 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.9219 estimate D2E/DX2 ! ! A2 A(2,1,6) 110.0833 estimate D2E/DX2 ! ! A3 A(2,1,7) 107.8162 estimate D2E/DX2 ! ! A4 A(5,1,6) 112.4399 estimate D2E/DX2 ! ! A5 A(5,1,7) 108.6525 estimate D2E/DX2 ! ! A6 A(6,1,7) 108.8097 estimate D2E/DX2 ! ! A7 A(1,2,8) 105.7676 estimate D2E/DX2 ! ! A8 A(6,3,9) 105.0535 estimate D2E/DX2 ! ! A9 A(5,4,10) 104.9876 estimate D2E/DX2 ! ! A10 A(1,5,4) 110.8699 estimate D2E/DX2 ! ! A11 A(1,5,11) 110.4348 estimate D2E/DX2 ! ! A12 A(1,5,12) 110.344 estimate D2E/DX2 ! ! A13 A(4,5,11) 108.1553 estimate D2E/DX2 ! ! A14 A(4,5,12) 108.4873 estimate D2E/DX2 ! ! A15 A(11,5,12) 108.4725 estimate D2E/DX2 ! ! A16 A(1,6,3) 110.8993 estimate D2E/DX2 ! ! A17 A(1,6,13) 110.4421 estimate D2E/DX2 ! ! A18 A(1,6,14) 110.4438 estimate D2E/DX2 ! ! A19 A(3,6,13) 108.0293 estimate D2E/DX2 ! ! A20 A(3,6,14) 108.4913 estimate D2E/DX2 ! ! A21 A(13,6,14) 108.4524 estimate D2E/DX2 ! ! D1 D(5,1,2,8) -177.7845 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 58.5062 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -60.0549 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 58.6811 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 178.5437 estimate D2E/DX2 ! ! D6 D(2,1,5,12) -61.5375 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.0215 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -59.159 estimate D2E/DX2 ! ! D9 D(6,1,5,12) 60.7598 estimate D2E/DX2 ! ! D10 D(7,1,5,4) -58.5184 estimate D2E/DX2 ! ! D11 D(7,1,5,11) 61.3442 estimate D2E/DX2 ! ! D12 D(7,1,5,12) -178.737 estimate D2E/DX2 ! ! D13 D(2,1,6,3) -59.5188 estimate D2E/DX2 ! ! D14 D(2,1,6,13) -179.2474 estimate D2E/DX2 ! ! D15 D(2,1,6,14) 60.7897 estimate D2E/DX2 ! ! D16 D(5,1,6,3) 178.8429 estimate D2E/DX2 ! ! D17 D(5,1,6,13) 59.1143 estimate D2E/DX2 ! ! D18 D(5,1,6,14) -60.8485 estimate D2E/DX2 ! ! D19 D(7,1,6,3) 58.4304 estimate D2E/DX2 ! ! D20 D(7,1,6,13) -61.2982 estimate D2E/DX2 ! ! D21 D(7,1,6,14) 178.739 estimate D2E/DX2 ! ! D22 D(9,3,6,1) 179.2264 estimate D2E/DX2 ! ! D23 D(9,3,6,13) -59.6124 estimate D2E/DX2 ! ! D24 D(9,3,6,14) 57.7639 estimate D2E/DX2 ! ! D25 D(10,4,5,1) -179.0931 estimate D2E/DX2 ! ! D26 D(10,4,5,11) 59.6916 estimate D2E/DX2 ! ! D27 D(10,4,5,12) -57.7752 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 71 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427354 0.000000 3 O 2.445811 2.867544 0.000000 4 O 2.446160 2.838243 4.891176 0.000000 5 C 1.546428 2.420815 3.820694 1.422858 0.000000 6 C 1.544835 2.436844 1.423548 3.819422 2.569391 7 H 1.093819 2.046745 2.680390 2.679118 2.160987 8 H 1.938828 0.980403 2.451440 3.712956 3.256938 9 H 3.267389 3.738694 0.979462 5.680048 4.489708 10 H 3.268065 3.709569 5.680331 0.980042 1.925162 11 H 2.182396 3.368517 4.122916 2.045739 1.091926 12 H 2.181271 2.694551 4.141274 2.049936 1.091959 13 H 2.181530 3.380726 2.045193 4.122511 2.814705 14 H 2.181337 2.710128 2.050793 4.141188 2.828202 6 7 8 9 10 6 C 0.000000 7 H 2.161622 0.000000 8 H 2.551917 2.260153 0.000000 9 H 1.926162 3.563172 3.350032 0.000000 10 H 4.488676 3.562499 4.626128 6.400227 0.000000 11 H 2.815104 2.508181 4.090025 4.670449 2.246737 12 H 2.826268 3.069792 3.587301 4.685871 2.239170 13 H 1.092525 2.509225 3.543591 2.245962 4.670215 14 H 1.092239 3.071199 2.941736 2.240621 4.685795 11 12 13 14 11 H 0.000000 12 H 1.772078 0.000000 13 H 2.619583 3.172816 0.000000 14 H 3.175270 2.646767 1.772567 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011943 0.068661 -0.248835 2 8 0 -0.014333 1.389439 0.292347 3 8 0 2.432808 -0.003319 -0.250364 4 8 0 -2.458048 0.052656 -0.252529 5 6 0 -1.305976 -0.655441 0.190024 6 6 0 1.263263 -0.683249 0.192748 7 1 0 -0.011357 0.153813 -1.339335 8 1 0 0.802789 1.815786 -0.041913 9 1 0 3.180983 -0.540329 0.083101 10 1 0 -3.218827 -0.467308 0.081140 11 1 0 -1.341861 -1.661630 -0.232585 12 1 0 -1.345685 -0.735646 1.278309 13 1 0 1.277556 -1.690851 -0.229323 14 1 0 1.300931 -0.763869 1.281356 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0909257 1.8759923 1.6224284 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.3268581157 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -344.753241354 A.U. after 13 cycles Convg = 0.3440D-08 -V/T = 2.0088 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15353 -19.13837 -19.13194 -10.23641 -10.23432 Alpha occ. eigenvalues -- -10.23217 -1.02906 -1.01339 -0.99537 -0.75605 Alpha occ. eigenvalues -- -0.66861 -0.58561 -0.52468 -0.50678 -0.50347 Alpha occ. eigenvalues -- -0.45055 -0.43299 -0.41344 -0.39787 -0.35310 Alpha occ. eigenvalues -- -0.34022 -0.31523 -0.27606 -0.26090 -0.25614 Alpha virt. eigenvalues -- 0.05382 0.07323 0.10508 0.11133 0.14727 Alpha virt. eigenvalues -- 0.16540 0.17664 0.18772 0.19051 0.22725 Alpha virt. eigenvalues -- 0.23602 0.25653 0.27607 0.52988 0.55760 Alpha virt. eigenvalues -- 0.57780 0.58252 0.59071 0.64975 0.66182 Alpha virt. eigenvalues -- 0.68801 0.76134 0.78848 0.81560 0.82635 Alpha virt. eigenvalues -- 0.84252 0.84707 0.87720 0.90923 0.91728 Alpha virt. eigenvalues -- 0.93323 0.96337 0.98754 0.99781 1.02833 Alpha virt. eigenvalues -- 1.03934 1.11502 1.15496 1.22239 1.26505 Alpha virt. eigenvalues -- 1.28860 1.34758 1.38449 1.43130 1.55619 Alpha virt. eigenvalues -- 1.57172 1.63830 1.72501 1.73117 1.73261 Alpha virt. eigenvalues -- 1.75317 1.76096 1.78613 1.89715 1.90229 Alpha virt. eigenvalues -- 1.95212 2.06117 2.07252 2.11245 2.12491 Alpha virt. eigenvalues -- 2.16242 2.20439 2.29698 2.34900 2.38331 Alpha virt. eigenvalues -- 2.41395 2.44566 2.45671 2.53191 2.57569 Alpha virt. eigenvalues -- 2.58255 2.74095 2.87932 2.88984 2.92434 Alpha virt. eigenvalues -- 3.71758 3.76560 3.81265 4.21646 4.33188 Alpha virt. eigenvalues -- 4.53151 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.117322 2 O -0.622722 3 O -0.631588 4 O -0.609101 5 C -0.030025 6 C -0.044598 7 H 0.135746 8 H 0.403002 9 H 0.399059 10 H 0.389844 11 H 0.118714 12 H 0.127974 13 H 0.116772 14 H 0.129601 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.253068 2 O -0.219720 3 O -0.232529 4 O -0.219257 5 C 0.216662 6 C 0.201775 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 727.8327 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2061 Y= -3.2628 Z= 0.8152 Tot= 3.5728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.021015812 RMS 0.006229274 Step number 1 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01330 0.01380 0.01389 Eigenvalues --- 0.04163 0.04724 0.04929 0.04935 0.05633 Eigenvalues --- 0.05643 0.07339 0.11553 0.11561 0.13845 Eigenvalues --- 0.13846 0.16000 0.16000 0.16000 0.16805 Eigenvalues --- 0.19861 0.22040 0.22041 0.27957 0.28095 Eigenvalues --- 0.34375 0.34523 0.34555 0.34587 0.34591 Eigenvalues --- 0.41372 0.41930 0.42033 0.51307 0.51377 Eigenvalues --- 0.514891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=8.913D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.205D-02. Angle between NR and scaled steps= 42.81 degrees. Angle between quadratic step and forces= 40.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07904125 RMS(Int)= 0.00266566 Iteration 2 RMS(Cart)= 0.00312930 RMS(Int)= 0.00098578 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00098577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69731 -0.00343 0.00000 -0.00806 -0.00806 2.68925 R2 2.92233 -0.01737 0.00000 -0.05957 -0.05957 2.86276 R3 2.91932 -0.01438 0.00000 -0.04908 -0.04908 2.87023 R4 2.06702 0.00510 0.00000 0.01434 0.01434 2.08136 R5 1.85269 -0.00879 0.00000 -0.01674 -0.01674 1.83595 R6 2.69012 0.00637 0.00000 0.01476 0.01476 2.70488 R7 1.85091 -0.01070 0.00000 -0.02031 -0.02031 1.83060 R8 2.68881 0.00367 0.00000 0.00848 0.00848 2.69729 R9 1.85201 -0.01047 0.00000 -0.01991 -0.01991 1.83210 R10 2.06344 0.00638 0.00000 0.01783 0.01783 2.08127 R11 2.06350 0.00619 0.00000 0.01730 0.01730 2.08081 R12 2.06457 0.00652 0.00000 0.01824 0.01824 2.08281 R13 2.06403 0.00561 0.00000 0.01570 0.01570 2.07973 A1 1.90105 -0.00123 0.00000 -0.01408 -0.01441 1.88664 A2 1.92132 0.00075 0.00000 -0.00308 -0.00362 1.91770 A3 1.88175 0.00303 0.00000 0.05489 0.05499 1.93674 A4 1.96245 -0.00222 0.00000 -0.02612 -0.02650 1.93594 A5 1.89634 0.00053 0.00000 -0.00040 -0.00061 1.89573 A6 1.89909 -0.00063 0.00000 -0.00749 -0.00776 1.89133 A7 1.84599 -0.00078 0.00000 -0.00455 -0.00455 1.84144 A8 1.83353 0.00776 0.00000 0.04512 0.04512 1.87865 A9 1.83238 0.00598 0.00000 0.03474 0.03474 1.86712 A10 1.93504 -0.01201 0.00000 -0.04887 -0.04859 1.88646 A11 1.92745 -0.00373 0.00000 -0.04271 -0.04261 1.88484 A12 1.92587 -0.00209 0.00000 -0.02822 -0.02795 1.89791 A13 1.88767 0.00913 0.00000 0.05970 0.05805 1.94571 A14 1.89346 0.00887 0.00000 0.06338 0.06226 1.95572 A15 1.89320 0.00050 0.00000 0.00117 -0.00176 1.89144 A16 1.93556 -0.02102 0.00000 -0.09115 -0.09122 1.84434 A17 1.92758 0.00144 0.00000 -0.00509 -0.00387 1.92371 A18 1.92761 -0.00091 0.00000 -0.02990 -0.02959 1.89802 A19 1.88547 0.01119 0.00000 0.07031 0.06910 1.95457 A20 1.89353 0.01090 0.00000 0.05474 0.05171 1.94524 A21 1.89285 -0.00079 0.00000 0.00617 0.00416 1.89701 D1 -3.10292 -0.00253 0.00000 -0.05965 -0.05967 3.12059 D2 1.02113 0.00057 0.00000 -0.01556 -0.01538 1.00575 D3 -1.04816 -0.00088 0.00000 -0.03724 -0.03740 -1.08555 D4 1.02418 0.00241 0.00000 0.07851 0.07822 1.10240 D5 3.11617 0.00362 0.00000 0.09361 0.09350 -3.07351 D6 -1.07403 0.00050 0.00000 0.04948 0.04948 -1.02456 D7 -3.12451 0.00102 0.00000 0.04726 0.04721 -3.07730 D8 -1.03252 0.00222 0.00000 0.06235 0.06249 -0.97003 D9 1.06046 -0.00090 0.00000 0.01822 0.01847 1.07892 D10 -1.02134 -0.00081 0.00000 0.02100 0.02087 -1.00047 D11 1.07066 0.00039 0.00000 0.03610 0.03615 1.10681 D12 -3.11955 -0.00273 0.00000 -0.00803 -0.00788 -3.12743 D13 -1.03880 -0.00138 0.00000 -0.01812 -0.01854 -1.05734 D14 -3.12846 -0.00272 0.00000 -0.04375 -0.04391 3.11082 D15 1.06098 -0.00207 0.00000 -0.02887 -0.02808 1.03290 D16 3.12140 0.00117 0.00000 0.01995 0.01948 3.14088 D17 1.03174 -0.00016 0.00000 -0.00568 -0.00589 1.02585 D18 -1.06201 0.00048 0.00000 0.00920 0.00994 -1.05206 D19 1.01980 0.00234 0.00000 0.04218 0.04159 1.06140 D20 -1.06986 0.00101 0.00000 0.01655 0.01622 -1.05363 D21 3.11958 0.00165 0.00000 0.03143 0.03205 -3.13155 D22 3.12809 -0.00160 0.00000 -0.03345 -0.03333 3.09476 D23 -1.04043 -0.00548 0.00000 -0.05023 -0.05310 -1.09354 D24 1.00817 0.00557 0.00000 0.02495 0.02770 1.03587 D25 -3.12576 -0.00042 0.00000 -0.00005 -0.00014 -3.12590 D26 1.04181 0.00567 0.00000 0.04421 0.04659 1.08841 D27 -1.00837 -0.00473 0.00000 -0.02429 -0.02659 -1.03496 Item Value Threshold Converged? Maximum Force 0.021016 0.002500 NO RMS Force 0.006229 0.001667 NO Maximum Displacement 0.272954 0.010000 NO RMS Displacement 0.079720 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423089 0.000000 3 O 2.351670 2.754548 0.000000 4 O 2.382185 2.788164 4.732659 0.000000 5 C 1.514906 2.378951 3.713102 1.427346 0.000000 6 C 1.518863 2.408706 1.431362 3.734654 2.499030 7 H 1.101409 2.088062 2.580882 2.595305 2.138547 8 H 1.925708 0.971542 2.313204 3.654898 3.206644 9 H 3.201102 3.618743 0.968712 5.568792 4.432283 10 H 3.218608 3.647339 5.554397 0.969504 1.945614 11 H 2.130429 3.321339 3.980335 2.098009 1.101360 12 H 2.139942 2.605988 4.024594 2.104769 1.101115 13 H 2.163087 3.362958 2.108308 4.027296 2.740809 14 H 2.143056 2.645899 2.100554 4.048492 2.729720 6 7 8 9 10 6 C 0.000000 7 H 2.138737 0.000000 8 H 2.514207 2.312948 0.000000 9 H 1.956403 3.477590 3.171774 0.000000 10 H 4.430944 3.485468 4.557186 6.337342 0.000000 11 H 2.679153 2.465327 4.027442 4.579997 2.344442 12 H 2.741537 3.046822 3.480432 4.622177 2.333657 13 H 1.102177 2.478213 3.527704 2.366259 4.605007 14 H 1.100548 3.046979 2.867323 2.337364 4.619364 11 12 13 14 11 H 0.000000 12 H 1.786028 0.000000 13 H 2.453566 3.100259 0.000000 14 H 3.015948 2.509839 1.789813 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009173 0.049044 -0.239502 2 8 0 0.008376 1.357637 0.319477 3 8 0 2.341883 0.026015 -0.288027 4 8 0 -2.390488 0.077448 -0.297311 5 6 0 -1.274302 -0.643609 0.223768 6 6 0 1.223521 -0.718943 0.205025 7 1 0 -0.013936 0.090648 -1.340114 8 1 0 0.839663 1.758589 0.016009 9 1 0 3.147369 -0.417335 0.016992 10 1 0 -3.189797 -0.370115 0.020068 11 1 0 -1.252236 -1.678888 -0.151336 12 1 0 -1.278633 -0.673314 1.324475 13 1 0 1.199998 -1.744060 -0.199172 14 1 0 1.229133 -0.773283 1.304216 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0801955 1.9803954 1.7142238 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.8740910654 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -344.758210487 A.U. after 11 cycles Convg = 0.5274D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005344315 RMS 0.001611876 Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.06D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00229 0.00230 0.01316 0.01377 0.01389 Eigenvalues --- 0.04466 0.05056 0.05290 0.05513 0.05961 Eigenvalues --- 0.06076 0.06997 0.10810 0.12043 0.13408 Eigenvalues --- 0.13617 0.15386 0.16000 0.16002 0.16377 Eigenvalues --- 0.19626 0.21903 0.23155 0.27989 0.30872 Eigenvalues --- 0.34149 0.34433 0.34544 0.34574 0.34635 Eigenvalues --- 0.41274 0.41914 0.43113 0.50957 0.51332 Eigenvalues --- 0.514571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.886 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.89195 0.10805 Cosine: 0.886 > 0.500 Length: 1.128 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.06772367 RMS(Int)= 0.00285163 Iteration 2 RMS(Cart)= 0.00328763 RMS(Int)= 0.00005543 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00005529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68925 -0.00265 0.00049 -0.00396 -0.00347 2.68578 R2 2.86276 0.00438 0.00360 0.00205 0.00565 2.86840 R3 2.87023 0.00534 0.00296 0.00474 0.00770 2.87794 R4 2.08136 0.00035 -0.00087 0.00189 0.00102 2.08238 R5 1.83595 -0.00004 0.00101 -0.00164 -0.00063 1.83532 R6 2.70488 -0.00200 -0.00089 -0.00097 -0.00186 2.70302 R7 1.83060 -0.00004 0.00123 -0.00198 -0.00076 1.82985 R8 2.69729 -0.00491 -0.00051 -0.00501 -0.00553 2.69177 R9 1.83210 -0.00035 0.00120 -0.00224 -0.00103 1.83106 R10 2.08127 0.00096 -0.00108 0.00310 0.00202 2.08329 R11 2.08081 0.00007 -0.00104 0.00176 0.00071 2.08152 R12 2.08281 -0.00048 -0.00110 0.00106 -0.00004 2.08277 R13 2.07973 -0.00000 -0.00095 0.00151 0.00056 2.08029 A1 1.88664 0.00020 0.00087 0.00245 0.00334 1.88998 A2 1.91770 -0.00171 0.00022 -0.00349 -0.00328 1.91442 A3 1.93674 0.00029 -0.00332 0.00173 -0.00161 1.93513 A4 1.93594 0.00300 0.00160 0.00723 0.00886 1.94480 A5 1.89573 -0.00090 0.00004 -0.00200 -0.00193 1.89380 A6 1.89133 -0.00083 0.00047 -0.00577 -0.00529 1.88604 A7 1.84144 0.00006 0.00027 -0.00026 0.00002 1.84146 A8 1.87865 0.00274 -0.00272 0.01298 0.01025 1.88890 A9 1.86712 0.00176 -0.00210 0.00892 0.00682 1.87394 A10 1.88646 0.00271 0.00293 0.00166 0.00458 1.89104 A11 1.88484 0.00100 0.00257 0.00175 0.00431 1.88915 A12 1.89791 0.00010 0.00169 -0.00072 0.00095 1.89886 A13 1.94571 -0.00187 -0.00350 -0.00045 -0.00387 1.94184 A14 1.95572 -0.00157 -0.00376 0.00013 -0.00356 1.95215 A15 1.89144 -0.00023 0.00011 -0.00228 -0.00201 1.88943 A16 1.84434 0.00230 0.00551 -0.00391 0.00161 1.84595 A17 1.92371 0.00108 0.00023 0.00565 0.00581 1.92951 A18 1.89802 0.00057 0.00179 0.00144 0.00320 1.90122 A19 1.95457 -0.00207 -0.00417 -0.00170 -0.00580 1.94876 A20 1.94524 -0.00158 -0.00312 -0.00140 -0.00434 1.94089 A21 1.89701 -0.00015 -0.00025 0.00008 -0.00008 1.89693 D1 3.12059 0.00028 0.00360 -0.03695 -0.03335 3.08724 D2 1.00575 -0.00248 0.00093 -0.04520 -0.04428 0.96147 D3 -1.08555 -0.00052 0.00226 -0.03685 -0.03459 -1.12014 D4 1.10240 0.00056 -0.00472 0.13979 0.13507 1.23747 D5 -3.07351 0.00045 -0.00565 0.14119 0.13555 -2.93797 D6 -1.02456 0.00078 -0.00299 0.13905 0.13606 -0.88850 D7 -3.07730 0.00041 -0.00285 0.14143 0.13859 -2.93871 D8 -0.97003 0.00029 -0.00377 0.14283 0.13907 -0.83096 D9 1.07892 0.00062 -0.00111 0.14070 0.13958 1.21850 D10 -1.00047 0.00061 -0.00126 0.13743 0.13617 -0.86429 D11 1.10681 0.00050 -0.00218 0.13884 0.13665 1.24346 D12 -3.12743 0.00083 0.00048 0.13670 0.13716 -2.99026 D13 -1.05734 0.00078 0.00112 0.02557 0.02670 -1.03063 D14 3.11082 0.00128 0.00265 0.02684 0.02949 3.14031 D15 1.03290 0.00048 0.00170 0.02251 0.02414 1.05704 D16 3.14088 -0.00027 -0.00118 0.02021 0.01906 -3.12325 D17 1.02585 0.00023 0.00036 0.02147 0.02185 1.04770 D18 -1.05206 -0.00057 -0.00060 0.01715 0.01649 -1.03557 D19 1.06140 -0.00043 -0.00251 0.02195 0.01949 1.08088 D20 -1.05363 0.00008 -0.00098 0.02322 0.02227 -1.03136 D21 -3.13155 -0.00072 -0.00194 0.01889 0.01692 -3.11462 D22 3.09476 -0.00064 0.00201 -0.02293 -0.02092 3.07383 D23 -1.09354 0.00096 0.00321 -0.01947 -0.01611 -1.10964 D24 1.03587 -0.00185 -0.00167 -0.02159 -0.02342 1.01245 D25 -3.12590 0.00052 0.00001 0.00990 0.00991 -3.11599 D26 1.08841 -0.00131 -0.00281 0.00699 0.00405 1.09245 D27 -1.03496 0.00146 0.00161 0.01018 0.01191 -1.02305 Item Value Threshold Converged? Maximum Force 0.005344 0.002500 NO RMS Force 0.001612 0.001667 YES Maximum Displacement 0.211844 0.010000 NO RMS Displacement 0.067586 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421251 0.000000 3 O 2.355636 2.739508 0.000000 4 O 2.386258 2.876473 4.735288 0.000000 5 C 1.517893 2.382819 3.723250 1.424422 0.000000 6 C 1.522939 2.407848 1.430377 3.735827 2.512459 7 H 1.101948 2.085750 2.590807 2.539634 2.140127 8 H 1.923881 0.971209 2.275757 3.733145 3.209380 9 H 3.208350 3.601795 0.968312 5.574888 4.449009 10 H 3.224499 3.714202 5.561504 0.968957 1.947280 11 H 2.137032 3.319038 3.965920 2.093583 1.102431 12 H 2.143535 2.551569 4.073137 2.100038 1.101494 13 H 2.170864 3.365049 2.103397 3.998014 2.770920 14 H 2.149202 2.658928 2.096886 4.087486 2.739975 6 7 8 9 10 6 C 0.000000 7 H 2.138753 0.000000 8 H 2.491896 2.322985 0.000000 9 H 1.962145 3.491417 3.126049 0.000000 10 H 4.439046 3.448250 4.618800 6.349839 0.000000 11 H 2.637796 2.526041 4.023635 4.558436 2.345753 12 H 2.824532 3.045247 3.435044 4.694646 2.329275 13 H 1.102154 2.474121 3.505982 2.374071 4.594779 14 H 1.100842 3.049436 2.853239 2.332810 4.657459 11 12 13 14 11 H 0.000000 12 H 1.785904 0.000000 13 H 2.435729 3.233945 0.000000 14 H 2.922983 2.604346 1.789982 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016713 0.061647 -0.217718 2 8 0 0.056348 1.374798 0.321031 3 8 0 2.336094 -0.006705 -0.310719 4 8 0 -2.398746 0.038431 -0.357742 5 6 0 -1.292867 -0.588900 0.284495 6 6 0 1.213987 -0.732953 0.198612 7 1 0 -0.048563 0.090203 -1.318835 8 1 0 0.906328 1.733213 0.017189 9 1 0 3.144019 -0.449453 -0.012623 10 1 0 -3.205333 -0.370786 -0.010127 11 1 0 -1.249192 -1.664223 0.045482 12 1 0 -1.339318 -0.480448 1.379652 13 1 0 1.171288 -1.755290 -0.210957 14 1 0 1.244751 -0.794177 1.297320 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9519041 1.9650232 1.7099214 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.4580983158 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -344.759012259 A.U. after 11 cycles Convg = 0.3720D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002912605 RMS 0.000864021 Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00203 0.00321 0.01173 0.01372 0.01397 Eigenvalues --- 0.04408 0.04998 0.05295 0.05491 0.05905 Eigenvalues --- 0.06044 0.07160 0.10851 0.11963 0.13424 Eigenvalues --- 0.13673 0.15455 0.16000 0.16026 0.16449 Eigenvalues --- 0.19465 0.21904 0.23332 0.27972 0.30787 Eigenvalues --- 0.34173 0.34435 0.34532 0.34576 0.34612 Eigenvalues --- 0.41289 0.41937 0.42144 0.50952 0.51345 Eigenvalues --- 0.514621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.60747 -0.65402 0.04655 Cosine: 0.968 > 0.840 Length: 1.009 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.06247114 RMS(Int)= 0.00211142 Iteration 2 RMS(Cart)= 0.00253410 RMS(Int)= 0.00004562 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00004556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004556 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68578 -0.00122 -0.00173 -0.00244 -0.00418 2.68160 R2 2.86840 0.00154 0.00620 -0.00286 0.00334 2.87174 R3 2.87794 0.00291 0.00696 0.00422 0.01118 2.88912 R4 2.08238 0.00008 -0.00005 0.00104 0.00099 2.08337 R5 1.83532 0.00052 0.00040 0.00040 0.00079 1.83611 R6 2.70302 -0.00168 -0.00182 -0.00315 -0.00497 2.69805 R7 1.82985 0.00007 0.00049 -0.00130 -0.00081 1.82904 R8 2.69177 -0.00280 -0.00375 -0.00476 -0.00851 2.68326 R9 1.83106 -0.00002 0.00030 -0.00127 -0.00097 1.83009 R10 2.08329 0.00061 0.00040 0.00295 0.00335 2.08664 R11 2.08152 -0.00041 -0.00037 -0.00066 -0.00103 2.08049 R12 2.08277 -0.00072 -0.00088 -0.00131 -0.00218 2.08058 R13 2.08029 0.00006 -0.00039 0.00148 0.00109 2.08138 A1 1.88998 0.00007 0.00270 0.00077 0.00345 1.89342 A2 1.91442 -0.00094 -0.00182 -0.00160 -0.00350 1.91092 A3 1.93513 0.00012 -0.00354 -0.00049 -0.00405 1.93107 A4 1.94480 0.00173 0.00661 0.00755 0.01417 1.95897 A5 1.89380 -0.00083 -0.00114 -0.00852 -0.00963 1.88417 A6 1.88604 -0.00014 -0.00285 0.00225 -0.00056 1.88547 A7 1.84146 0.00006 0.00022 0.00006 0.00028 1.84174 A8 1.88890 0.00089 0.00413 0.00478 0.00891 1.89781 A9 1.87394 0.00089 0.00253 0.00672 0.00925 1.88319 A10 1.89104 0.00085 0.00504 -0.00348 0.00149 1.89252 A11 1.88915 0.00138 0.00460 0.01354 0.01813 1.90728 A12 1.89886 -0.00069 0.00188 -0.01360 -0.01173 1.88713 A13 1.94184 -0.00092 -0.00506 0.00462 -0.00048 1.94136 A14 1.95215 -0.00042 -0.00506 -0.00072 -0.00579 1.94636 A15 1.88943 -0.00013 -0.00114 -0.00026 -0.00123 1.88820 A16 1.84595 0.00079 0.00522 -0.00659 -0.00134 1.84460 A17 1.92951 0.00049 0.00371 0.00260 0.00623 1.93574 A18 1.90122 0.00068 0.00332 0.00569 0.00898 1.91020 A19 1.94876 -0.00090 -0.00674 -0.00069 -0.00740 1.94137 A20 1.94089 -0.00083 -0.00505 -0.00111 -0.00604 1.93486 A21 1.89693 -0.00017 -0.00024 0.00023 -0.00004 1.89689 D1 3.08724 0.00016 -0.01748 -0.04811 -0.06561 3.02163 D2 0.96147 -0.00144 -0.02618 -0.05687 -0.08303 0.87844 D3 -1.12014 -0.00073 -0.01927 -0.05833 -0.07761 -1.19775 D4 1.23747 -0.00014 0.07841 -0.01145 0.06693 1.30439 D5 -2.93797 0.00004 0.07799 -0.00003 0.07798 -2.85998 D6 -0.88850 0.00027 0.08035 -0.00028 0.08001 -0.80849 D7 -2.93871 -0.00019 0.08199 -0.00827 0.07375 -2.86497 D8 -0.83096 -0.00001 0.08157 0.00315 0.08480 -0.74616 D9 1.21850 0.00022 0.08393 0.00290 0.08683 1.30533 D10 -0.86429 0.00015 0.08175 -0.00636 0.07536 -0.78893 D11 1.24346 0.00033 0.08133 0.00506 0.08642 1.32988 D12 -2.99026 0.00056 0.08369 0.00480 0.08845 -2.90182 D13 -1.03063 0.00044 0.01709 0.07644 0.09354 -0.93709 D14 3.14031 0.00078 0.01996 0.07984 0.09981 -3.04306 D15 1.05704 0.00026 0.01597 0.07443 0.09034 1.14738 D16 -3.12325 -0.00013 0.01067 0.07172 0.08242 -3.04083 D17 1.04770 0.00020 0.01354 0.07511 0.08869 1.13639 D18 -1.03557 -0.00032 0.00956 0.06971 0.07922 -0.95635 D19 1.08088 -0.00006 0.00990 0.07627 0.08620 1.16708 D20 -1.03136 0.00027 0.01278 0.07966 0.09247 -0.93888 D21 -3.11462 -0.00024 0.00879 0.07426 0.08300 -3.03162 D22 3.07383 -0.00040 -0.01116 -0.04060 -0.05177 3.02207 D23 -1.10964 0.00019 -0.00731 -0.04195 -0.04918 -1.15882 D24 1.01245 -0.00124 -0.01551 -0.04292 -0.05851 0.95394 D25 -3.11599 0.00108 0.00603 0.04416 0.05018 -3.06581 D26 1.09245 -0.00060 0.00029 0.02700 0.02722 1.11967 D27 -1.02305 0.00051 0.00847 0.02458 0.03314 -0.98991 Item Value Threshold Converged? Maximum Force 0.002913 0.002500 NO RMS Force 0.000864 0.001667 YES Maximum Displacement 0.163219 0.010000 NO RMS Displacement 0.062255 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419040 0.000000 3 O 2.357187 2.684281 0.000000 4 O 2.385403 2.919031 4.736884 0.000000 5 C 1.519660 2.385474 3.730402 1.419918 0.000000 6 C 1.528854 2.408020 1.427749 3.738114 2.530917 7 H 1.102472 2.081384 2.635614 2.500566 2.134890 8 H 1.922441 0.971629 2.177619 3.784639 3.209727 9 H 3.212005 3.543322 0.967885 5.579328 4.460858 10 H 3.226288 3.732734 5.568768 0.968442 1.949179 11 H 2.153298 3.322773 3.996201 2.090699 1.104204 12 H 2.135976 2.511329 4.069931 2.091664 1.100948 13 H 2.179703 3.364920 2.095047 4.009500 2.837881 14 H 2.161420 2.708941 2.090806 4.094342 2.734467 6 7 8 9 10 6 C 0.000000 7 H 2.143877 0.000000 8 H 2.454237 2.347847 0.000000 9 H 1.965463 3.539674 3.016881 0.000000 10 H 4.454409 3.426970 4.647425 6.362613 0.000000 11 H 2.643615 2.571237 4.024227 4.590386 2.359051 12 H 2.877156 3.029111 3.388039 4.702513 2.315737 13 H 1.100998 2.450371 3.454986 2.389228 4.647462 14 H 1.101418 3.056995 2.863360 2.312674 4.660937 11 12 13 14 11 H 0.000000 12 H 1.786104 0.000000 13 H 2.515020 3.368652 0.000000 14 H 2.844643 2.653455 1.789486 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025558 0.057278 -0.218809 2 8 0 0.098817 1.369446 0.306949 3 8 0 2.329985 -0.000389 -0.285341 4 8 0 -2.406029 0.032230 -0.370062 5 6 0 -1.309750 -0.555748 0.314498 6 6 0 1.207924 -0.762869 0.159711 7 1 0 -0.093051 0.084141 -1.318885 8 1 0 0.978533 1.677304 0.032382 9 1 0 3.140060 -0.427299 0.028229 10 1 0 -3.221509 -0.312197 0.022676 11 1 0 -1.282754 -1.648994 0.161691 12 1 0 -1.358344 -0.361211 1.397032 13 1 0 1.183484 -1.753544 -0.320041 14 1 0 1.235696 -0.900459 1.252149 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0229383 1.9592071 1.7068266 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.5276173118 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -344.759347230 A.U. after 11 cycles Convg = 0.3923D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001098612 RMS 0.000369122 Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.01D-01 RLast= 4.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00252 0.00351 0.00831 0.01370 0.01394 Eigenvalues --- 0.04329 0.05049 0.05366 0.05542 0.05923 Eigenvalues --- 0.06106 0.07232 0.10898 0.12086 0.13484 Eigenvalues --- 0.13652 0.15643 0.16024 0.16082 0.16814 Eigenvalues --- 0.20379 0.21937 0.23334 0.27912 0.30678 Eigenvalues --- 0.34173 0.34435 0.34507 0.34588 0.34628 Eigenvalues --- 0.41039 0.41980 0.42194 0.50914 0.51336 Eigenvalues --- 0.514641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.65907 0.73719 -0.42110 0.02483 Cosine: 0.970 > 0.500 Length: 0.744 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02663861 RMS(Int)= 0.00050798 Iteration 2 RMS(Cart)= 0.00048597 RMS(Int)= 0.00001594 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001594 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68160 -0.00055 0.00025 -0.00231 -0.00206 2.67953 R2 2.87174 0.00005 0.00258 -0.00131 0.00127 2.87301 R3 2.88912 0.00021 0.00046 0.00352 0.00398 2.89309 R4 2.08337 0.00016 -0.00029 0.00083 0.00054 2.08391 R5 1.83611 0.00045 -0.00010 0.00099 0.00089 1.83700 R6 2.69805 0.00019 0.00059 -0.00184 -0.00125 2.69680 R7 1.82904 0.00016 0.00048 -0.00044 0.00004 1.82908 R8 2.68326 -0.00002 0.00050 -0.00309 -0.00258 2.68067 R9 1.83009 0.00023 0.00042 -0.00033 0.00009 1.83018 R10 2.08664 -0.00022 -0.00078 0.00129 0.00051 2.08715 R11 2.08049 0.00003 0.00021 -0.00055 -0.00034 2.08015 R12 2.08058 -0.00025 0.00027 -0.00149 -0.00121 2.07937 R13 2.08138 -0.00006 -0.00054 0.00069 0.00015 2.08153 A1 1.89342 -0.00005 0.00050 -0.00111 -0.00060 1.89282 A2 1.91092 0.00061 -0.00001 0.00054 0.00049 1.91140 A3 1.93107 -0.00004 -0.00062 0.00203 0.00139 1.93247 A4 1.95897 -0.00110 -0.00066 -0.00002 -0.00069 1.95829 A5 1.88417 0.00027 0.00253 -0.00517 -0.00261 1.88156 A6 1.88547 0.00030 -0.00171 0.00373 0.00202 1.88749 A7 1.84174 -0.00065 0.00002 -0.00258 -0.00255 1.83919 A8 1.89781 -0.00036 -0.00009 0.00101 0.00092 1.89873 A9 1.88319 -0.00040 -0.00131 0.00226 0.00095 1.88414 A10 1.89252 -0.00014 0.00251 -0.00218 0.00034 1.89287 A11 1.90728 -0.00015 -0.00341 0.00727 0.00385 1.91113 A12 1.88713 0.00001 0.00507 -0.00795 -0.00287 1.88426 A13 1.94136 -0.00002 -0.00281 0.00134 -0.00147 1.93989 A14 1.94636 0.00035 -0.00098 0.00223 0.00130 1.94767 A15 1.88820 -0.00006 -0.00033 -0.00080 -0.00111 1.88709 A16 1.84460 0.00075 0.00336 -0.00085 0.00251 1.84711 A17 1.93574 -0.00072 0.00027 -0.00292 -0.00268 1.93307 A18 1.91020 0.00014 -0.00106 0.00592 0.00484 1.91504 A19 1.94137 -0.00022 -0.00149 -0.00292 -0.00440 1.93697 A20 1.93486 0.00001 -0.00095 0.00192 0.00101 1.93586 A21 1.89689 0.00005 -0.00012 -0.00097 -0.00109 1.89580 D1 3.02163 -0.00093 0.01063 -0.05758 -0.04695 2.97468 D2 0.87844 0.00006 0.01114 -0.05718 -0.04603 0.83241 D3 -1.19775 -0.00066 0.01368 -0.06336 -0.04968 -1.24743 D4 1.30439 0.00019 0.02876 -0.00964 0.01910 1.32349 D5 -2.85998 -0.00001 0.02480 -0.00495 0.01984 -2.84014 D6 -0.80849 -0.00016 0.02541 -0.00639 0.01901 -0.78948 D7 -2.86497 0.00023 0.02860 -0.00973 0.01887 -2.84610 D8 -0.74616 0.00003 0.02464 -0.00504 0.01961 -0.72655 D9 1.30533 -0.00012 0.02525 -0.00649 0.01878 1.32411 D10 -0.78893 0.00011 0.02775 -0.00848 0.01926 -0.76967 D11 1.32988 -0.00009 0.02379 -0.00379 0.02001 1.34989 D12 -2.90182 -0.00023 0.02440 -0.00524 0.01918 -2.88264 D13 -0.93709 -0.00077 -0.02085 -0.03000 -0.05085 -0.98795 D14 -3.04306 -0.00057 -0.02125 -0.02435 -0.04560 -3.08866 D15 1.14738 -0.00027 -0.02054 -0.02512 -0.04568 1.10170 D16 -3.04083 -0.00042 -0.02103 -0.02896 -0.04998 -3.09081 D17 1.13639 -0.00021 -0.02144 -0.02330 -0.04473 1.09166 D18 -0.95635 0.00009 -0.02072 -0.02408 -0.04481 -1.00116 D19 1.16708 -0.00028 -0.02270 -0.02497 -0.04765 1.11943 D20 -0.93888 -0.00008 -0.02310 -0.01932 -0.04240 -0.98128 D21 -3.03162 0.00022 -0.02239 -0.02009 -0.04248 -3.07411 D22 3.02207 0.00005 0.01019 -0.03795 -0.02777 2.99430 D23 -1.15882 -0.00048 0.01170 -0.04363 -0.03189 -1.19072 D24 0.95394 -0.00057 0.00998 -0.04552 -0.03557 0.91837 D25 -3.06581 0.00016 -0.01318 0.04080 0.02762 -3.03819 D26 1.11967 0.00045 -0.00883 0.03241 0.02355 1.14322 D27 -0.98991 0.00030 -0.00592 0.03097 0.02508 -0.96482 Item Value Threshold Converged? Maximum Force 0.001099 0.002500 YES RMS Force 0.000369 0.001667 YES Maximum Displacement 0.095443 0.010000 NO RMS Displacement 0.026673 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417948 0.000000 3 O 2.360614 2.717050 0.000000 4 O 2.385161 2.929336 4.734741 0.000000 5 C 1.520331 2.384644 3.735029 1.418551 0.000000 6 C 1.530958 2.409311 1.427087 3.736403 2.532639 7 H 1.102756 2.081634 2.617706 2.490788 2.133730 8 H 1.920052 0.972100 2.197822 3.803894 3.205707 9 H 3.213968 3.559294 0.967906 5.577664 4.464972 10 H 3.225594 3.730683 5.569488 0.968489 1.948644 11 H 2.156912 3.321557 3.987234 2.088690 1.104474 12 H 2.134286 2.500249 4.094246 2.091237 1.100766 13 H 2.179140 3.365339 2.090892 3.986422 2.816332 14 H 2.166878 2.693609 2.090998 4.115907 2.760182 6 7 8 9 10 6 C 0.000000 7 H 2.147429 0.000000 8 H 2.433870 2.365590 0.000000 9 H 1.965503 3.531621 3.009441 0.000000 10 H 4.455456 3.423279 4.653302 6.364094 0.000000 11 H 2.641120 2.581329 4.017176 4.584612 2.366089 12 H 2.885459 3.025063 3.366168 4.722302 2.307786 13 H 1.100355 2.466822 3.450329 2.396989 4.627313 14 H 1.101496 3.063735 2.802360 2.302019 4.686672 11 12 13 14 11 H 0.000000 12 H 1.785460 0.000000 13 H 2.484732 3.350111 0.000000 14 H 2.871387 2.686409 1.788327 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025120 0.065074 -0.209045 2 8 0 0.090229 1.381387 0.305337 3 8 0 2.331356 -0.022718 -0.317718 4 8 0 -2.402714 0.009554 -0.390593 5 6 0 -1.310664 -0.548309 0.322502 6 6 0 1.210350 -0.748351 0.185652 7 1 0 -0.088852 0.080502 -1.309850 8 1 0 0.987307 1.672507 0.069795 9 1 0 3.142513 -0.427373 0.021574 10 1 0 -3.220559 -0.313475 0.015305 11 1 0 -1.273725 -1.645384 0.200333 12 1 0 -1.373390 -0.325565 1.398670 13 1 0 1.167443 -1.758345 -0.248920 14 1 0 1.260899 -0.839137 1.282235 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9315107 1.9540458 1.7066953 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.3391517023 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -344.759444377 A.U. after 10 cycles Convg = 0.4828D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001956963 RMS 0.000447820 Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.09D-01 RLast= 1.86D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00224 0.00488 0.00665 0.01389 0.01512 Eigenvalues --- 0.04337 0.05069 0.05443 0.05866 0.05984 Eigenvalues --- 0.06145 0.07522 0.11055 0.12257 0.13512 Eigenvalues --- 0.13939 0.15709 0.16022 0.16063 0.16853 Eigenvalues --- 0.20423 0.21978 0.23462 0.28834 0.32466 Eigenvalues --- 0.34211 0.34434 0.34577 0.34587 0.34849 Eigenvalues --- 0.41500 0.41975 0.44231 0.50867 0.51342 Eigenvalues --- 0.514641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.86494 0.24761 -0.15737 0.05282 -0.00799 Cosine: 0.995 > 0.500 Length: 0.995 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01822890 RMS(Int)= 0.00021398 Iteration 2 RMS(Cart)= 0.00025258 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67953 0.00058 -0.00010 -0.00026 -0.00036 2.67917 R2 2.87301 0.00019 -0.00052 0.00292 0.00240 2.87540 R3 2.89309 -0.00196 -0.00002 -0.00232 -0.00234 2.89075 R4 2.08391 -0.00008 0.00011 0.00006 0.00016 2.08407 R5 1.83700 0.00040 -0.00014 0.00115 0.00102 1.83802 R6 2.69680 0.00075 -0.00019 0.00078 0.00059 2.69740 R7 1.82908 0.00020 -0.00022 0.00055 0.00032 1.82940 R8 2.68067 0.00094 -0.00029 0.00007 -0.00022 2.68045 R9 1.83018 0.00014 -0.00023 0.00044 0.00021 1.83038 R10 2.08715 -0.00035 0.00036 -0.00078 -0.00042 2.08673 R11 2.08015 0.00014 0.00004 0.00021 0.00024 2.08039 R12 2.07937 0.00026 0.00007 -0.00009 -0.00002 2.07935 R13 2.08153 -0.00027 0.00020 -0.00077 -0.00056 2.08096 A1 1.89282 0.00048 0.00020 0.00223 0.00243 1.89526 A2 1.91140 0.00022 -0.00034 0.00042 0.00008 1.91148 A3 1.93247 -0.00029 -0.00013 -0.00062 -0.00076 1.93171 A4 1.95829 -0.00095 0.00108 -0.00419 -0.00311 1.95517 A5 1.88156 0.00043 -0.00065 0.00268 0.00202 1.88358 A6 1.88749 0.00009 -0.00016 -0.00053 -0.00068 1.88681 A7 1.83919 -0.00031 0.00034 -0.00318 -0.00285 1.83634 A8 1.89873 -0.00062 0.00078 -0.00216 -0.00138 1.89735 A9 1.88414 -0.00038 0.00089 -0.00167 -0.00079 1.88335 A10 1.89287 -0.00041 -0.00047 0.00018 -0.00030 1.89257 A11 1.91113 -0.00041 0.00099 -0.00255 -0.00156 1.90956 A12 1.88426 0.00033 -0.00120 0.00313 0.00193 1.88619 A13 1.93989 0.00027 0.00078 -0.00264 -0.00188 1.93801 A14 1.94767 0.00023 -0.00017 0.00291 0.00272 1.95039 A15 1.88709 -0.00002 0.00009 -0.00096 -0.00088 1.88621 A16 1.84711 -0.00044 -0.00129 0.00207 0.00078 1.84789 A17 1.93307 -0.00016 0.00077 -0.00181 -0.00103 1.93203 A18 1.91504 -0.00051 -0.00002 -0.00252 -0.00254 1.91250 A19 1.93697 0.00075 0.00057 0.00337 0.00394 1.94090 A20 1.93586 0.00022 -0.00021 -0.00049 -0.00071 1.93515 A21 1.89580 0.00011 0.00018 -0.00066 -0.00050 1.89530 D1 2.97468 -0.00041 -0.00002 -0.02599 -0.02601 2.94867 D2 0.83241 0.00032 -0.00127 -0.02251 -0.02377 0.80864 D3 -1.24743 0.00024 -0.00077 -0.02174 -0.02251 -1.26994 D4 1.32349 0.00012 -0.00048 0.00297 0.00249 1.32599 D5 -2.84014 -0.00006 0.00077 -0.00170 -0.00093 -2.84107 D6 -0.78948 -0.00012 0.00073 -0.00247 -0.00174 -0.79122 D7 -2.84610 0.00011 -0.00008 0.00234 0.00226 -2.84384 D8 -0.72655 -0.00006 0.00116 -0.00233 -0.00116 -0.72771 D9 1.32411 -0.00012 0.00113 -0.00310 -0.00198 1.32214 D10 -0.76967 -0.00005 -0.00006 0.00093 0.00087 -0.76880 D11 1.34989 -0.00023 0.00119 -0.00374 -0.00255 1.34733 D12 -2.88264 -0.00029 0.00115 -0.00451 -0.00337 -2.88601 D13 -0.98795 0.00050 0.01605 0.00979 0.02584 -0.96211 D14 -3.08866 -0.00005 0.01572 0.00548 0.02120 -3.06746 D15 1.10170 0.00024 0.01503 0.00906 0.02409 1.12580 D16 -3.09081 0.00037 0.01533 0.00942 0.02474 -3.06607 D17 1.09166 -0.00018 0.01500 0.00511 0.02011 1.11176 D18 -1.00116 0.00011 0.01431 0.00869 0.02300 -0.97816 D19 1.11943 0.00034 0.01560 0.00896 0.02455 1.14398 D20 -0.98128 -0.00021 0.01527 0.00465 0.01991 -0.96137 D21 -3.07411 0.00008 0.01458 0.00823 0.02280 -3.05130 D22 2.99430 -0.00057 -0.00140 -0.03652 -0.03792 2.95637 D23 -1.19072 -0.00061 -0.00093 -0.03557 -0.03652 -1.22723 D24 0.91837 0.00018 -0.00051 -0.03447 -0.03497 0.88341 D25 -3.03819 -0.00003 0.00147 0.02441 0.02589 -3.01230 D26 1.14322 0.00057 0.00007 0.02907 0.02916 1.17238 D27 -0.96482 0.00026 -0.00040 0.03012 0.02971 -0.93512 Item Value Threshold Converged? Maximum Force 0.001957 0.002500 YES RMS Force 0.000448 0.001667 YES Maximum Displacement 0.090830 0.010000 NO RMS Displacement 0.018211 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417756 0.000000 3 O 2.360545 2.702485 0.000000 4 O 2.385859 2.933729 4.737452 0.000000 5 C 1.521598 2.387624 3.733753 1.418434 0.000000 6 C 1.529720 2.408195 1.427402 3.733788 2.530007 7 H 1.102843 2.081001 2.629283 2.493188 2.136409 8 H 1.918291 0.972638 2.169781 3.813267 3.205484 9 H 3.210586 3.534257 0.968075 5.576491 4.457972 10 H 3.225014 3.725384 5.569987 0.968597 1.948090 11 H 2.156708 3.322984 3.988772 2.087103 1.104252 12 H 2.136925 2.506652 4.085089 2.093122 1.100895 13 H 2.177292 3.363299 2.093914 3.986150 2.821104 14 H 2.163706 2.701297 2.090542 4.102418 2.743853 6 7 8 9 10 6 C 0.000000 7 H 2.145901 0.000000 8 H 2.421039 2.371761 0.000000 9 H 1.964987 3.546583 2.968874 0.000000 10 H 4.453497 3.429283 4.652612 6.359607 0.000000 11 H 2.636741 2.581677 4.012886 4.584847 2.374490 12 H 2.883291 3.028581 3.364188 4.700279 2.299600 13 H 1.100343 2.456995 3.435117 2.412819 4.636055 14 H 1.101198 3.060345 2.799005 2.289222 4.667840 11 12 13 14 11 H 0.000000 12 H 1.784817 0.000000 13 H 2.490294 3.358602 0.000000 14 H 2.847773 2.671066 1.787756 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026173 0.064619 -0.215428 2 8 0 0.099584 1.379132 0.300588 3 8 0 2.331145 -0.019404 -0.305760 4 8 0 -2.405540 0.014408 -0.383991 5 6 0 -1.311320 -0.546901 0.322812 6 6 0 1.205444 -0.756215 0.171086 7 1 0 -0.094136 0.083131 -1.316019 8 1 0 1.005603 1.654799 0.078860 9 1 0 3.136860 -0.411987 0.060125 10 1 0 -3.221521 -0.288595 0.040915 11 1 0 -1.277494 -1.643254 0.195377 12 1 0 -1.367457 -0.329944 1.400656 13 1 0 1.163704 -1.757521 -0.283225 14 1 0 1.245227 -0.868728 1.265798 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9682180 1.9556213 1.7064689 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.4298042096 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -344.759523741 A.U. after 10 cycles Convg = 0.5087D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001043929 RMS 0.000278846 Step number 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00263 0.00335 0.00557 0.01388 0.01476 Eigenvalues --- 0.04352 0.05077 0.05495 0.05870 0.05991 Eigenvalues --- 0.06149 0.07796 0.11285 0.12127 0.13517 Eigenvalues --- 0.13845 0.15548 0.15964 0.16087 0.16827 Eigenvalues --- 0.19571 0.21972 0.23551 0.29912 0.31313 Eigenvalues --- 0.34183 0.34447 0.34575 0.34588 0.34791 Eigenvalues --- 0.41495 0.41988 0.43298 0.51001 0.51319 Eigenvalues --- 0.514671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.91274 -0.68108 -0.22323 -0.20564 0.19551 DIIS coeff's: 0.00169 Cosine: 0.989 > 0.500 Length: 1.070 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02312550 RMS(Int)= 0.00054013 Iteration 2 RMS(Cart)= 0.00054020 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67917 0.00052 -0.00015 0.00080 0.00065 2.67982 R2 2.87540 -0.00057 0.00150 -0.00148 0.00001 2.87542 R3 2.89075 -0.00077 -0.00256 0.00054 -0.00202 2.88873 R4 2.08407 -0.00006 0.00006 -0.00005 0.00000 2.08408 R5 1.83802 0.00009 0.00129 -0.00026 0.00103 1.83905 R6 2.69740 0.00058 0.00055 0.00124 0.00179 2.69919 R7 1.82940 0.00002 0.00048 -0.00021 0.00027 1.82967 R8 2.68045 0.00104 0.00020 0.00193 0.00213 2.68259 R9 1.83038 0.00003 0.00044 -0.00022 0.00021 1.83060 R10 2.08673 -0.00009 -0.00067 0.00048 -0.00018 2.08655 R11 2.08039 -0.00004 -0.00004 -0.00019 -0.00023 2.08016 R12 2.07935 0.00017 -0.00034 0.00065 0.00031 2.07966 R13 2.08096 -0.00004 -0.00061 0.00012 -0.00048 2.08048 A1 1.89526 0.00024 0.00148 0.00140 0.00288 1.89814 A2 1.91148 0.00028 0.00081 0.00072 0.00156 1.91304 A3 1.93171 -0.00016 -0.00018 -0.00014 -0.00033 1.93138 A4 1.95517 -0.00076 -0.00458 -0.00258 -0.00716 1.94801 A5 1.88358 0.00015 0.00154 -0.00127 0.00026 1.88384 A6 1.88681 0.00026 0.00090 0.00182 0.00271 1.88952 A7 1.83634 -0.00008 -0.00318 0.00020 -0.00298 1.83336 A8 1.89735 -0.00032 -0.00307 0.00121 -0.00186 1.89549 A9 1.88335 -0.00014 -0.00183 0.00150 -0.00033 1.88302 A10 1.89257 -0.00014 -0.00100 0.00165 0.00065 1.89322 A11 1.90956 -0.00038 -0.00116 -0.00284 -0.00400 1.90556 A12 1.88619 0.00004 0.00086 -0.00002 0.00083 1.88702 A13 1.93801 0.00031 -0.00139 0.00249 0.00112 1.93913 A14 1.95039 0.00005 0.00333 -0.00236 0.00097 1.95136 A15 1.88621 0.00010 -0.00067 0.00095 0.00029 1.88651 A16 1.84789 -0.00003 0.00112 0.00171 0.00282 1.85071 A17 1.93203 -0.00009 -0.00265 0.00149 -0.00117 1.93087 A18 1.91250 -0.00021 -0.00170 -0.00039 -0.00209 1.91041 A19 1.94090 0.00014 0.00354 -0.00286 0.00069 1.94159 A20 1.93515 0.00012 0.00030 -0.00040 -0.00009 1.93506 A21 1.89530 0.00007 -0.00070 0.00048 -0.00019 1.89511 D1 2.94867 -0.00019 -0.02849 0.00478 -0.02370 2.92497 D2 0.80864 0.00043 -0.02430 0.00662 -0.01769 0.79095 D3 -1.26994 0.00004 -0.02583 0.00401 -0.02181 -1.29176 D4 1.32599 -0.00009 -0.01950 0.00080 -0.01869 1.30730 D5 -2.84107 -0.00002 -0.02248 0.00314 -0.01934 -2.86040 D6 -0.79122 -0.00009 -0.02343 0.00270 -0.02072 -0.81194 D7 -2.84384 -0.00007 -0.02036 0.00101 -0.01935 -2.86320 D8 -0.72771 -0.00001 -0.02333 0.00335 -0.02000 -0.74772 D9 1.32214 -0.00008 -0.02428 0.00290 -0.02139 1.30075 D10 -0.76880 -0.00011 -0.02100 0.00090 -0.02009 -0.78889 D11 1.34733 -0.00005 -0.02398 0.00324 -0.02074 1.32659 D12 -2.88601 -0.00012 -0.02492 0.00280 -0.02212 -2.90813 D13 -0.96211 -0.00000 0.00736 -0.00118 0.00619 -0.95592 D14 -3.06746 -0.00010 0.00389 0.00040 0.00429 -3.06317 D15 1.12580 0.00001 0.00746 -0.00088 0.00658 1.13238 D16 -3.06607 0.00001 0.00791 -0.00175 0.00616 -3.05991 D17 1.11176 -0.00008 0.00444 -0.00018 0.00426 1.11602 D18 -0.97816 0.00002 0.00801 -0.00146 0.00655 -0.97161 D19 1.14398 0.00012 0.00818 0.00018 0.00836 1.15234 D20 -0.96137 0.00002 0.00471 0.00175 0.00646 -0.95491 D21 -3.05130 0.00013 0.00828 0.00047 0.00876 -3.04255 D22 2.95637 -0.00029 -0.03730 -0.02472 -0.06203 2.89435 D23 -1.22723 -0.00034 -0.03787 -0.02346 -0.06131 -1.28854 D24 0.88341 -0.00008 -0.03608 -0.02506 -0.06115 0.82225 D25 -3.01230 0.00009 0.02849 0.01895 0.04744 -2.96486 D26 1.17238 0.00045 0.03142 0.01987 0.05128 1.22366 D27 -0.93512 0.00008 0.03090 0.01855 0.04946 -0.88565 Item Value Threshold Converged? Maximum Force 0.001044 0.002500 YES RMS Force 0.000279 0.001667 YES Maximum Displacement 0.110151 0.010000 NO RMS Displacement 0.023107 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418102 0.000000 3 O 2.362926 2.703588 0.000000 4 O 2.387320 2.926823 4.743276 0.000000 5 C 1.521605 2.390374 3.731682 1.419564 0.000000 6 C 1.528650 2.408904 1.428351 3.733058 2.523002 7 H 1.102845 2.081072 2.638287 2.502750 2.136613 8 H 1.916903 0.973184 2.162783 3.813299 3.204604 9 H 3.205999 3.511516 0.968219 5.574960 4.445977 10 H 3.223184 3.702743 5.571087 0.968710 1.948947 11 H 2.153700 3.325441 3.985029 2.088794 1.104156 12 H 2.137458 2.519165 4.073338 2.094684 1.100774 13 H 2.175630 3.363291 2.095352 3.989635 2.813679 14 H 2.161045 2.703317 2.091108 4.090381 2.730137 6 7 8 9 10 6 C 0.000000 7 H 2.146992 0.000000 8 H 2.412930 2.378380 0.000000 9 H 1.964693 3.562570 2.934142 0.000000 10 H 4.451166 3.442573 4.636671 6.350924 0.000000 11 H 2.631298 2.570126 4.009322 4.582528 2.395153 12 H 2.865512 3.030999 3.365452 4.663701 2.285144 13 H 1.100508 2.455184 3.427879 2.435648 4.647194 14 H 1.100942 3.059423 2.789953 2.269360 4.647687 11 12 13 14 11 H 0.000000 12 H 1.784830 0.000000 13 H 2.480942 3.338235 0.000000 14 H 2.842439 2.641929 1.787557 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026079 0.064619 -0.223538 2 8 0 0.096514 1.378057 0.296910 3 8 0 2.334219 -0.017224 -0.299124 4 8 0 -2.408348 0.020027 -0.372207 5 6 0 -1.307127 -0.556733 0.313228 6 6 0 1.203413 -0.757294 0.163219 7 1 0 -0.094624 0.086972 -1.324024 8 1 0 1.009171 1.646753 0.092101 9 1 0 3.130893 -0.379814 0.114747 10 1 0 -3.218747 -0.256741 0.080617 11 1 0 -1.271935 -1.649693 0.160389 12 1 0 -1.353309 -0.364365 1.396079 13 1 0 1.163811 -1.755224 -0.299042 14 1 0 1.234414 -0.878321 1.257049 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9953374 1.9570293 1.7052905 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.4505829084 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -344.759585359 A.U. after 10 cycles Convg = 0.5479D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000511641 RMS 0.000106722 Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.56D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00253 0.00284 0.00533 0.01388 0.01484 Eigenvalues --- 0.04404 0.05075 0.05546 0.05910 0.06024 Eigenvalues --- 0.06220 0.07749 0.11307 0.12150 0.13583 Eigenvalues --- 0.13732 0.15569 0.15977 0.16111 0.16791 Eigenvalues --- 0.20058 0.21995 0.23624 0.30312 0.31227 Eigenvalues --- 0.34180 0.34446 0.34555 0.34589 0.34948 Eigenvalues --- 0.41481 0.41897 0.42215 0.51190 0.51419 Eigenvalues --- 0.514741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.35233 -0.52254 0.10090 0.06923 -0.00533 DIIS coeff's: 0.00333 0.00207 Cosine: 0.995 > 0.500 Length: 1.093 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00894619 RMS(Int)= 0.00007721 Iteration 2 RMS(Cart)= 0.00007759 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67982 -0.00002 0.00047 -0.00070 -0.00022 2.67960 R2 2.87542 -0.00051 -0.00040 -0.00118 -0.00158 2.87384 R3 2.88873 -0.00004 -0.00053 0.00008 -0.00045 2.88828 R4 2.08408 -0.00002 -0.00010 0.00009 -0.00001 2.08406 R5 1.83905 -0.00023 0.00017 -0.00042 -0.00026 1.83880 R6 2.69919 0.00019 0.00060 0.00026 0.00086 2.70005 R7 1.82967 -0.00015 0.00009 -0.00033 -0.00024 1.82943 R8 2.68259 0.00017 0.00098 -0.00045 0.00054 2.68312 R9 1.83060 -0.00013 0.00008 -0.00032 -0.00024 1.83036 R10 2.08655 -0.00001 -0.00008 -0.00007 -0.00015 2.08640 R11 2.08016 -0.00007 -0.00014 -0.00008 -0.00022 2.07995 R12 2.07966 0.00000 0.00016 -0.00017 -0.00001 2.07965 R13 2.08048 0.00000 -0.00012 -0.00006 -0.00018 2.08029 A1 1.89814 -0.00009 0.00066 -0.00108 -0.00043 1.89772 A2 1.91304 -0.00009 0.00053 -0.00138 -0.00085 1.91219 A3 1.93138 0.00005 -0.00019 0.00029 0.00010 1.93148 A4 1.94801 0.00016 -0.00194 0.00136 -0.00058 1.94743 A5 1.88384 -0.00004 -0.00006 0.00073 0.00068 1.88452 A6 1.88952 0.00001 0.00098 0.00013 0.00110 1.89062 A7 1.83336 0.00000 -0.00038 -0.00067 -0.00105 1.83231 A8 1.89549 -0.00009 -0.00063 -0.00038 -0.00101 1.89448 A9 1.88302 -0.00006 -0.00016 -0.00055 -0.00070 1.88232 A10 1.89322 -0.00003 0.00033 -0.00046 -0.00013 1.89308 A11 1.90556 -0.00001 -0.00135 0.00056 -0.00079 1.90478 A12 1.88702 0.00003 0.00022 0.00085 0.00107 1.88809 A13 1.93913 0.00000 0.00072 -0.00155 -0.00083 1.93830 A14 1.95136 -0.00005 -0.00032 0.00000 -0.00032 1.95104 A15 1.88651 0.00006 0.00034 0.00068 0.00103 1.88754 A16 1.85071 -0.00007 0.00087 -0.00050 0.00037 1.85108 A17 1.93087 0.00009 -0.00007 0.00026 0.00019 1.93105 A18 1.91041 -0.00001 -0.00060 0.00037 -0.00022 1.91019 A19 1.94159 -0.00007 -0.00023 -0.00081 -0.00104 1.94056 A20 1.93506 0.00005 -0.00006 0.00043 0.00037 1.93544 A21 1.89511 0.00001 0.00008 0.00025 0.00033 1.89544 D1 2.92497 0.00022 -0.00036 0.00718 0.00682 2.93179 D2 0.79095 0.00014 0.00128 0.00705 0.00833 0.79928 D3 -1.29176 0.00015 -0.00014 0.00759 0.00745 -1.28431 D4 1.30730 -0.00001 -0.00923 0.00227 -0.00696 1.30034 D5 -2.86040 -0.00003 -0.00896 0.00043 -0.00853 -2.86893 D6 -0.81194 0.00005 -0.00917 0.00203 -0.00713 -0.81907 D7 -2.86320 -0.00008 -0.00936 0.00069 -0.00867 -2.87187 D8 -0.74772 -0.00010 -0.00910 -0.00115 -0.01024 -0.75796 D9 1.30075 -0.00002 -0.00930 0.00046 -0.00885 1.29190 D10 -0.78889 -0.00000 -0.00935 0.00211 -0.00723 -0.79612 D11 1.32659 -0.00002 -0.00908 0.00027 -0.00880 1.31779 D12 -2.90813 0.00006 -0.00928 0.00188 -0.00741 -2.91553 D13 -0.95592 -0.00006 0.00119 -0.00303 -0.00184 -0.95776 D14 -3.06317 0.00002 0.00099 -0.00190 -0.00091 -3.06409 D15 1.13238 -0.00004 0.00130 -0.00261 -0.00130 1.13107 D16 -3.05991 0.00001 0.00127 -0.00163 -0.00036 -3.06027 D17 1.11602 0.00009 0.00106 -0.00050 0.00056 1.11658 D18 -0.97161 0.00003 0.00138 -0.00121 0.00017 -0.97144 D19 1.15234 -0.00004 0.00187 -0.00342 -0.00155 1.15080 D20 -0.95491 0.00003 0.00167 -0.00229 -0.00062 -0.95553 D21 -3.04255 -0.00002 0.00198 -0.00299 -0.00101 -3.04356 D22 2.89435 -0.00010 -0.01329 -0.00915 -0.02244 2.87191 D23 -1.28854 -0.00008 -0.01298 -0.00960 -0.02257 -1.31111 D24 0.82225 -0.00008 -0.01306 -0.00953 -0.02259 0.79966 D25 -2.96486 0.00009 0.01034 0.00938 0.01972 -2.94514 D26 1.22366 0.00012 0.01135 0.00993 0.02128 1.24493 D27 -0.88565 0.00008 0.01062 0.01014 0.02076 -0.86489 Item Value Threshold Converged? Maximum Force 0.000512 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.041080 0.010000 NO RMS Displacement 0.008946 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417983 0.000000 3 O 2.363413 2.704032 0.000000 4 O 2.386742 2.921537 4.743743 0.000000 5 C 1.520771 2.389225 3.731090 1.419847 0.000000 6 C 1.528410 2.407887 1.428807 3.733331 2.521619 7 H 1.102838 2.081037 2.638876 2.505526 2.136387 8 H 1.915977 0.973049 2.164627 3.807154 3.203522 9 H 3.203412 3.501829 0.968090 5.572716 4.442020 10 H 3.220622 3.689941 5.569589 0.968584 1.948635 11 H 2.152331 3.325017 3.985786 2.088396 1.104077 12 H 2.137442 2.521723 4.070934 2.094623 1.100660 13 H 2.175550 3.362599 2.095019 3.993109 2.812743 14 H 2.160601 2.701334 2.091693 4.088302 2.728460 6 7 8 9 10 6 C 0.000000 7 H 2.147599 0.000000 8 H 2.414119 2.374588 0.000000 9 H 1.964326 3.565417 2.926214 0.000000 10 H 4.450479 3.446477 4.624359 6.345868 0.000000 11 H 2.632861 2.565638 4.009258 4.584988 2.402069 12 H 2.860463 3.031820 3.368825 4.652591 2.277861 13 H 1.100503 2.456338 3.428303 2.442837 4.653471 14 H 1.100844 3.059664 2.792627 2.262358 4.642411 11 12 13 14 11 H 0.000000 12 H 1.785341 0.000000 13 H 2.481641 3.331958 0.000000 14 H 2.847431 2.634998 1.787689 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026083 0.063118 -0.225594 2 8 0 0.093843 1.375458 0.297912 3 8 0 2.334910 -0.015123 -0.298486 4 8 0 -2.408156 0.022542 -0.369168 5 6 0 -1.305685 -0.560928 0.309129 6 6 0 1.204013 -0.756921 0.162270 7 1 0 -0.093486 0.087737 -1.326095 8 1 0 1.004160 1.647770 0.088167 9 1 0 3.128455 -0.364232 0.132336 10 1 0 -3.216136 -0.242668 0.094501 11 1 0 -1.271861 -1.652316 0.145688 12 1 0 -1.349907 -0.377889 1.393560 13 1 0 1.167106 -1.754470 -0.301022 14 1 0 1.233423 -0.878576 1.255976 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0107399 1.9578166 1.7059232 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.5010873321 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -344.759598736 A.U. after 9 cycles Convg = 0.6623D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000274771 RMS 0.000075785 Step number 8 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 6.01D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00218 0.00277 0.00525 0.01024 0.01396 Eigenvalues --- 0.04516 0.05094 0.05625 0.05957 0.06054 Eigenvalues --- 0.06165 0.07786 0.11316 0.12171 0.13522 Eigenvalues --- 0.13855 0.15687 0.15999 0.16497 0.16775 Eigenvalues --- 0.20336 0.21996 0.23594 0.29938 0.32597 Eigenvalues --- 0.34171 0.34445 0.34557 0.34656 0.34996 Eigenvalues --- 0.41621 0.41893 0.42212 0.50954 0.51335 Eigenvalues --- 0.514651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.72914 -0.58331 -0.42040 0.20741 0.07301 DIIS coeff's: 0.04883 -0.05486 0.00019 Cosine: 0.985 > 0.500 Length: 1.157 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00633694 RMS(Int)= 0.00005533 Iteration 2 RMS(Cart)= 0.00005533 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67960 0.00013 -0.00004 0.00044 0.00040 2.68000 R2 2.87384 -0.00009 -0.00155 0.00056 -0.00099 2.87285 R3 2.88828 0.00015 0.00025 -0.00008 0.00016 2.88844 R4 2.08406 -0.00001 -0.00003 -0.00001 -0.00004 2.08402 R5 1.83880 -0.00009 -0.00040 0.00014 -0.00026 1.83853 R6 2.70005 0.00007 0.00068 0.00010 0.00078 2.70083 R7 1.82943 -0.00004 -0.00027 0.00008 -0.00019 1.82923 R8 2.68312 0.00013 0.00058 0.00020 0.00078 2.68391 R9 1.83036 -0.00004 -0.00026 0.00006 -0.00020 1.83016 R10 2.08640 0.00004 0.00007 -0.00006 0.00001 2.08642 R11 2.07995 -0.00005 -0.00021 -0.00009 -0.00030 2.07965 R12 2.07965 0.00001 0.00011 -0.00007 0.00004 2.07969 R13 2.08029 -0.00003 -0.00003 -0.00029 -0.00031 2.07998 A1 1.89772 -0.00010 -0.00031 -0.00006 -0.00037 1.89734 A2 1.91219 -0.00007 -0.00065 0.00020 -0.00046 1.91173 A3 1.93148 0.00007 0.00002 0.00022 0.00024 1.93172 A4 1.94743 0.00027 0.00001 0.00176 0.00177 1.94920 A5 1.88452 -0.00007 -0.00001 -0.00021 -0.00022 1.88430 A6 1.89062 -0.00010 0.00096 -0.00190 -0.00094 1.88968 A7 1.83231 0.00013 -0.00024 0.00067 0.00043 1.83274 A8 1.89448 0.00006 -0.00009 -0.00008 -0.00017 1.89431 A9 1.88232 0.00010 0.00001 0.00048 0.00049 1.88282 A10 1.89308 0.00006 0.00032 -0.00012 0.00021 1.89329 A11 1.90478 0.00005 -0.00064 0.00104 0.00040 1.90518 A12 1.88809 -0.00005 0.00055 -0.00067 -0.00011 1.88798 A13 1.93830 -0.00002 -0.00006 -0.00011 -0.00017 1.93813 A14 1.95104 -0.00004 -0.00117 0.00059 -0.00057 1.95046 A15 1.88754 0.00000 0.00099 -0.00072 0.00027 1.88780 A16 1.85108 -0.00003 0.00039 -0.00061 -0.00022 1.85086 A17 1.93105 0.00011 0.00078 0.00031 0.00109 1.93215 A18 1.91019 -0.00001 0.00014 -0.00053 -0.00038 1.90981 A19 1.94056 -0.00007 -0.00182 0.00077 -0.00104 1.93951 A20 1.93544 0.00001 0.00010 0.00009 0.00019 1.93563 A21 1.89544 -0.00001 0.00042 -0.00005 0.00037 1.89581 D1 2.93179 0.00022 0.00962 0.00506 0.01468 2.94647 D2 0.79928 -0.00001 0.01021 0.00281 0.01303 0.81231 D3 -1.28431 0.00012 0.00943 0.00490 0.01433 -1.26998 D4 1.30034 -0.00004 -0.00201 -0.00032 -0.00233 1.29801 D5 -2.86893 0.00001 -0.00227 0.00009 -0.00218 -2.87111 D6 -0.81907 0.00001 -0.00112 -0.00057 -0.00170 -0.82077 D7 -2.87187 -0.00002 -0.00303 0.00100 -0.00204 -2.87391 D8 -0.75796 0.00003 -0.00330 0.00141 -0.00188 -0.75984 D9 1.29190 0.00003 -0.00215 0.00075 -0.00140 1.29050 D10 -0.79612 -0.00002 -0.00185 -0.00043 -0.00228 -0.79840 D11 1.31779 0.00002 -0.00212 -0.00001 -0.00212 1.31567 D12 -2.91553 0.00002 -0.00097 -0.00068 -0.00165 -2.91718 D13 -0.95776 -0.00002 -0.00211 -0.00253 -0.00464 -0.96240 D14 -3.06409 0.00003 -0.00060 -0.00327 -0.00386 -3.06795 D15 1.13107 -0.00002 -0.00168 -0.00306 -0.00475 1.12632 D16 -3.06027 -0.00002 -0.00128 -0.00373 -0.00501 -3.06528 D17 1.11658 0.00003 0.00023 -0.00446 -0.00423 1.11236 D18 -0.97144 -0.00002 -0.00086 -0.00425 -0.00511 -0.97655 D19 1.15080 -0.00003 -0.00189 -0.00331 -0.00520 1.14560 D20 -0.95553 0.00002 -0.00038 -0.00404 -0.00442 -0.95995 D21 -3.04356 -0.00004 -0.00146 -0.00384 -0.00530 -3.04886 D22 2.87191 -0.00006 -0.01457 -0.00396 -0.01853 2.85338 D23 -1.31111 0.00001 -0.01439 -0.00353 -0.01792 -1.32904 D24 0.79966 -0.00004 -0.01503 -0.00301 -0.01804 0.78162 D25 -2.94514 0.00010 0.01317 0.00666 0.01983 -2.92532 D26 1.24493 0.00002 0.01378 0.00552 0.01930 1.26424 D27 -0.86489 0.00005 0.01336 0.00612 0.01948 -0.84542 Item Value Threshold Converged? Maximum Force 0.000275 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.027759 0.010000 NO RMS Displacement 0.006343 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418194 0.000000 3 O 2.363612 2.706234 0.000000 4 O 2.386817 2.919915 4.743769 0.000000 5 C 1.520245 2.388639 3.732018 1.420262 0.000000 6 C 1.528497 2.407737 1.429219 3.734807 2.522770 7 H 1.102815 2.081371 2.635583 2.506200 2.135749 8 H 1.916363 0.972911 2.171569 3.802718 3.204274 9 H 3.201312 3.495092 0.967988 5.571624 4.441494 10 H 3.218993 3.680244 5.569077 0.968479 1.949256 11 H 2.152171 3.325047 3.987297 2.088640 1.104083 12 H 2.136784 2.521467 4.073367 2.094463 1.100501 13 H 2.176433 3.363207 2.094664 3.995784 2.813319 14 H 2.160271 2.698463 2.092057 4.091256 2.732023 6 7 8 9 10 6 C 0.000000 7 H 2.146959 0.000000 8 H 2.419443 2.369591 0.000000 9 H 1.964505 3.564259 2.924691 0.000000 10 H 4.452415 3.448632 4.613989 6.343970 0.000000 11 H 2.635621 2.564439 4.011579 4.588933 2.409856 12 H 2.860947 3.031237 3.372987 4.650143 2.271941 13 H 1.100524 2.458122 3.433248 2.448924 4.660168 14 H 1.100680 3.059046 2.797782 2.257300 4.644439 11 12 13 14 11 H 0.000000 12 H 1.785392 0.000000 13 H 2.483282 3.330482 0.000000 14 H 2.854719 2.637665 1.787807 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025869 0.061647 -0.224416 2 8 0 0.091886 1.374078 0.299924 3 8 0 2.335242 -0.014889 -0.301598 4 8 0 -2.407880 0.022228 -0.370578 5 6 0 -1.305702 -0.563003 0.307545 6 6 0 1.205554 -0.756291 0.164014 7 1 0 -0.091419 0.086399 -1.325003 8 1 0 0.997802 1.652765 0.080365 9 1 0 3.127609 -0.350732 0.141532 10 1 0 -3.215066 -0.228769 0.102078 11 1 0 -1.272336 -1.654111 0.142105 12 1 0 -1.351124 -0.381700 1.392058 13 1 0 1.169906 -1.755457 -0.295931 14 1 0 1.236747 -0.873849 1.257953 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0094339 1.9571653 1.7059379 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.4788744907 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -344.759605808 A.U. after 9 cycles Convg = 0.5200D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000145356 RMS 0.000038605 Step number 9 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 5.45D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00199 0.00307 0.00439 0.00869 0.01424 Eigenvalues --- 0.04523 0.05084 0.05598 0.05879 0.06072 Eigenvalues --- 0.06185 0.07813 0.11320 0.12132 0.13494 Eigenvalues --- 0.13853 0.15652 0.15979 0.16314 0.16860 Eigenvalues --- 0.18843 0.21991 0.23566 0.30200 0.32220 Eigenvalues --- 0.34195 0.34445 0.34577 0.34636 0.34887 Eigenvalues --- 0.41723 0.42028 0.43092 0.51022 0.51321 Eigenvalues --- 0.514941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.37678 -0.32026 -0.19131 0.20379 -0.04475 DIIS coeff's: -0.03545 0.03311 -0.02154 -0.00037 Cosine: 0.986 > 0.500 Length: 1.251 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00267548 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68000 -0.00005 -0.00006 0.00004 -0.00002 2.67998 R2 2.87285 0.00009 -0.00021 0.00025 0.00004 2.87289 R3 2.88844 0.00007 0.00027 -0.00012 0.00015 2.88859 R4 2.08402 0.00002 0.00002 0.00005 0.00007 2.08409 R5 1.83853 -0.00002 -0.00019 0.00009 -0.00010 1.83843 R6 2.70083 -0.00007 0.00013 -0.00018 -0.00005 2.70078 R7 1.82923 0.00003 -0.00012 0.00015 0.00004 1.82927 R8 2.68391 -0.00010 -0.00006 -0.00003 -0.00009 2.68381 R9 1.83016 0.00001 -0.00012 0.00010 -0.00002 1.83014 R10 2.08642 -0.00000 0.00002 -0.00004 -0.00002 2.08639 R11 2.07965 0.00001 -0.00005 0.00003 -0.00002 2.07962 R12 2.07969 -0.00001 -0.00003 0.00000 -0.00003 2.07966 R13 2.07998 0.00001 -0.00009 0.00006 -0.00003 2.07995 A1 1.89734 -0.00008 -0.00037 -0.00025 -0.00062 1.89672 A2 1.91173 -0.00003 -0.00045 0.00019 -0.00026 1.91147 A3 1.93172 0.00004 0.00015 -0.00010 0.00005 1.93177 A4 1.94920 0.00015 0.00139 0.00006 0.00145 1.95065 A5 1.88430 -0.00001 0.00006 0.00001 0.00007 1.88438 A6 1.88968 -0.00006 -0.00077 0.00008 -0.00068 1.88900 A7 1.83274 -0.00004 0.00024 -0.00048 -0.00024 1.83250 A8 1.89431 0.00004 0.00020 -0.00007 0.00013 1.89444 A9 1.88282 0.00001 0.00022 -0.00012 0.00010 1.88292 A10 1.89329 0.00000 0.00004 -0.00010 -0.00007 1.89322 A11 1.90518 0.00003 0.00051 0.00002 0.00052 1.90570 A12 1.88798 0.00001 0.00011 -0.00022 -0.00011 1.88787 A13 1.93813 -0.00001 -0.00049 0.00051 0.00002 1.93815 A14 1.95046 -0.00000 -0.00014 0.00011 -0.00003 1.95043 A15 1.88780 -0.00003 0.00000 -0.00032 -0.00032 1.88748 A16 1.85086 0.00000 -0.00031 0.00001 -0.00030 1.85056 A17 1.93215 0.00001 0.00050 -0.00026 0.00024 1.93239 A18 1.90981 0.00004 0.00002 0.00035 0.00037 1.91018 A19 1.93951 -0.00002 -0.00040 0.00005 -0.00034 1.93917 A20 1.93563 -0.00002 0.00007 -0.00007 -0.00000 1.93562 A21 1.89581 -0.00001 0.00012 -0.00007 0.00005 1.89586 D1 2.94647 0.00008 0.00616 0.00098 0.00714 2.95360 D2 0.81231 -0.00003 0.00496 0.00095 0.00591 0.81822 D3 -1.26998 0.00004 0.00610 0.00078 0.00688 -1.26310 D4 1.29801 0.00001 0.00412 0.00051 0.00463 1.30263 D5 -2.87111 0.00001 0.00385 0.00107 0.00493 -2.86618 D6 -0.82077 0.00000 0.00419 0.00057 0.00477 -0.81600 D7 -2.87391 0.00002 0.00419 0.00062 0.00481 -2.86910 D8 -0.75984 0.00002 0.00392 0.00118 0.00511 -0.75473 D9 1.29050 0.00001 0.00427 0.00068 0.00495 1.29545 D10 -0.79840 0.00002 0.00411 0.00077 0.00488 -0.79353 D11 1.31567 0.00002 0.00385 0.00133 0.00518 1.32084 D12 -2.91718 0.00001 0.00419 0.00083 0.00502 -2.91216 D13 -0.96240 -0.00002 -0.00261 -0.00004 -0.00265 -0.96505 D14 -3.06795 -0.00000 -0.00222 0.00003 -0.00218 -3.07013 D15 1.12632 -0.00002 -0.00269 0.00006 -0.00263 1.12370 D16 -3.06528 0.00000 -0.00274 0.00011 -0.00263 -3.06791 D17 1.11236 0.00002 -0.00235 0.00018 -0.00217 1.11019 D18 -0.97655 0.00001 -0.00282 0.00021 -0.00261 -0.97916 D19 1.14560 -0.00003 -0.00316 0.00001 -0.00315 1.14245 D20 -0.95995 -0.00001 -0.00277 0.00008 -0.00269 -0.96264 D21 -3.04886 -0.00003 -0.00324 0.00011 -0.00313 -3.05199 D22 2.85338 0.00003 -0.00307 0.00105 -0.00202 2.85136 D23 -1.32904 0.00003 -0.00288 0.00078 -0.00210 -1.33114 D24 0.78162 -0.00001 -0.00295 0.00067 -0.00228 0.77934 D25 -2.92532 0.00003 0.00430 0.00239 0.00670 -2.91862 D26 1.26424 -0.00000 0.00395 0.00213 0.00608 1.27032 D27 -0.84542 0.00004 0.00438 0.00212 0.00650 -0.83892 Item Value Threshold Converged? Maximum Force 0.000145 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.009004 0.010000 YES RMS Displacement 0.002678 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4182 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5202 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.5285 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.1028 -DE/DX = 0.0 ! ! R5 R(2,8) 0.9729 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4292 -DE/DX = -0.0001 ! ! R7 R(3,9) 0.968 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4203 -DE/DX = -0.0001 ! ! R9 R(4,10) 0.9685 -DE/DX = 0.0 ! ! R10 R(5,11) 1.1041 -DE/DX = 0.0 ! ! R11 R(5,12) 1.1005 -DE/DX = 0.0 ! ! R12 R(6,13) 1.1005 -DE/DX = 0.0 ! ! R13 R(6,14) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.7097 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 109.5341 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6796 -DE/DX = 0.0 ! ! A4 A(5,1,6) 111.681 -DE/DX = 0.0001 ! ! A5 A(5,1,7) 107.9625 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.2708 -DE/DX = -0.0001 ! ! A7 A(1,2,8) 105.0085 -DE/DX = 0.0 ! ! A8 A(6,3,9) 108.5361 -DE/DX = 0.0 ! ! A9 A(5,4,10) 107.8775 -DE/DX = 0.0 ! ! A10 A(1,5,4) 108.4775 -DE/DX = 0.0 ! ! A11 A(1,5,11) 109.1586 -DE/DX = 0.0 ! ! A12 A(1,5,12) 108.1731 -DE/DX = 0.0 ! ! A13 A(4,5,11) 111.0464 -DE/DX = 0.0 ! ! A14 A(4,5,12) 111.7533 -DE/DX = 0.0 ! ! A15 A(11,5,12) 108.1632 -DE/DX = 0.0 ! ! A16 A(1,6,3) 106.0464 -DE/DX = 0.0 ! ! A17 A(1,6,13) 110.7038 -DE/DX = 0.0 ! ! A18 A(1,6,14) 109.424 -DE/DX = 0.0 ! ! A19 A(3,6,13) 111.1259 -DE/DX = 0.0 ! ! A20 A(3,6,14) 110.9032 -DE/DX = 0.0 ! ! A21 A(13,6,14) 108.6219 -DE/DX = 0.0 ! ! D1 D(5,1,2,8) 168.82 -DE/DX = 0.0001 ! ! D2 D(6,1,2,8) 46.5419 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -72.7647 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 74.3702 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -164.5025 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -47.0266 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -164.6629 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -43.5356 -DE/DX = 0.0 ! ! D9 D(6,1,5,12) 73.9403 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) -45.7452 -DE/DX = 0.0 ! ! D11 D(7,1,5,11) 75.3821 -DE/DX = 0.0 ! ! D12 D(7,1,5,12) -167.142 -DE/DX = 0.0 ! ! D13 D(2,1,6,3) -55.1416 -DE/DX = 0.0 ! ! D14 D(2,1,6,13) -175.7806 -DE/DX = 0.0 ! ! D15 D(2,1,6,14) 64.5337 -DE/DX = 0.0 ! ! D16 D(5,1,6,3) -175.6276 -DE/DX = 0.0 ! ! D17 D(5,1,6,13) 63.7333 -DE/DX = 0.0 ! ! D18 D(5,1,6,14) -55.9524 -DE/DX = 0.0 ! ! D19 D(7,1,6,3) 65.638 -DE/DX = 0.0 ! ! D20 D(7,1,6,13) -55.0011 -DE/DX = 0.0 ! ! D21 D(7,1,6,14) -174.6868 -DE/DX = 0.0 ! ! D22 D(9,3,6,1) 163.4866 -DE/DX = 0.0 ! ! D23 D(9,3,6,13) -76.1482 -DE/DX = 0.0 ! ! D24 D(9,3,6,14) 44.7837 -DE/DX = 0.0 ! ! D25 D(10,4,5,1) -167.6082 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) 72.4356 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) -48.4389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418194 0.000000 3 O 2.363612 2.706234 0.000000 4 O 2.386817 2.919915 4.743769 0.000000 5 C 1.520245 2.388639 3.732018 1.420262 0.000000 6 C 1.528497 2.407737 1.429219 3.734807 2.522770 7 H 1.102815 2.081371 2.635583 2.506200 2.135749 8 H 1.916363 0.972911 2.171569 3.802718 3.204274 9 H 3.201312 3.495092 0.967988 5.571624 4.441494 10 H 3.218993 3.680244 5.569077 0.968479 1.949256 11 H 2.152171 3.325047 3.987297 2.088640 1.104083 12 H 2.136784 2.521467 4.073367 2.094463 1.100501 13 H 2.176433 3.363207 2.094664 3.995784 2.813319 14 H 2.160271 2.698463 2.092057 4.091256 2.732023 6 7 8 9 10 6 C 0.000000 7 H 2.146959 0.000000 8 H 2.419443 2.369591 0.000000 9 H 1.964505 3.564259 2.924691 0.000000 10 H 4.452415 3.448632 4.613989 6.343970 0.000000 11 H 2.635621 2.564439 4.011579 4.588933 2.409856 12 H 2.860947 3.031237 3.372987 4.650143 2.271941 13 H 1.100524 2.458122 3.433248 2.448924 4.660168 14 H 1.100680 3.059046 2.797782 2.257300 4.644439 11 12 13 14 11 H 0.000000 12 H 1.785392 0.000000 13 H 2.483282 3.330482 0.000000 14 H 2.854719 2.637665 1.787807 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025869 0.061647 -0.224416 2 8 0 0.091886 1.374078 0.299924 3 8 0 2.335242 -0.014889 -0.301598 4 8 0 -2.407880 0.022228 -0.370578 5 6 0 -1.305702 -0.563003 0.307545 6 6 0 1.205554 -0.756291 0.164014 7 1 0 -0.091419 0.086399 -1.325003 8 1 0 0.997802 1.652765 0.080365 9 1 0 3.127609 -0.350732 0.141532 10 1 0 -3.215066 -0.228769 0.102078 11 1 0 -1.272336 -1.654111 0.142105 12 1 0 -1.351124 -0.381700 1.392058 13 1 0 1.169906 -1.755457 -0.295931 14 1 0 1.236747 -0.873849 1.257953 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0094339 1.9571653 1.7059379 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15973 -19.13862 -19.12765 -10.23717 -10.22930 Alpha occ. eigenvalues -- -10.22833 -1.03575 -1.01460 -0.99550 -0.76155 Alpha occ. eigenvalues -- -0.67313 -0.58236 -0.53117 -0.51101 -0.50209 Alpha occ. eigenvalues -- -0.45981 -0.42157 -0.40822 -0.39522 -0.35448 Alpha occ. eigenvalues -- -0.34145 -0.31400 -0.28546 -0.26592 -0.25266 Alpha virt. eigenvalues -- 0.05861 0.07849 0.10330 0.12031 0.15158 Alpha virt. eigenvalues -- 0.16420 0.17319 0.18428 0.20585 0.21839 Alpha virt. eigenvalues -- 0.24738 0.26684 0.28448 0.53372 0.55989 Alpha virt. eigenvalues -- 0.57478 0.58571 0.60178 0.62870 0.67667 Alpha virt. eigenvalues -- 0.70527 0.74899 0.79481 0.82022 0.83161 Alpha virt. eigenvalues -- 0.84238 0.84838 0.86999 0.90209 0.92020 Alpha virt. eigenvalues -- 0.93897 0.96484 0.98658 1.00739 1.02692 Alpha virt. eigenvalues -- 1.06423 1.09393 1.16576 1.22231 1.28149 Alpha virt. eigenvalues -- 1.30634 1.32805 1.38964 1.42269 1.55510 Alpha virt. eigenvalues -- 1.57868 1.62737 1.69595 1.71988 1.76407 Alpha virt. eigenvalues -- 1.78352 1.82343 1.83584 1.92249 1.92704 Alpha virt. eigenvalues -- 1.95541 2.04472 2.05498 2.08931 2.10724 Alpha virt. eigenvalues -- 2.15071 2.19552 2.29004 2.35854 2.40308 Alpha virt. eigenvalues -- 2.41943 2.45035 2.49880 2.54879 2.57871 Alpha virt. eigenvalues -- 2.63468 2.72290 2.87042 2.90494 2.93390 Alpha virt. eigenvalues -- 3.73372 3.76773 3.84672 4.23749 4.32855 Alpha virt. eigenvalues -- 4.54933 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.136065 2 O -0.634054 3 O -0.632078 4 O -0.611606 5 C -0.032550 6 C -0.058410 7 H 0.138610 8 H 0.403796 9 H 0.402067 10 H 0.392683 11 H 0.111379 12 H 0.130773 13 H 0.125884 14 H 0.127440 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.274675 2 O -0.230259 3 O -0.230010 4 O -0.218923 5 C 0.209603 6 C 0.194914 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 702.2852 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3217 Y= -2.7463 Z= 1.6779 Tot= 3.4791 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H8O3\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\glycerol_3416\\0,1\C,-0.0803728864,-0. 1586191223,-0.1523557389\O,-0.5829388543,-0.7788779103,1.019813251\O,- 2.0399068451,1.1628632357,-0.1762585535\O,1.8733619506,-1.5108147251,- 0.3790279129\C,1.4389008472,-0.1865389564,-0.1057513878\C,-0.616338836 9,1.2698523891,-0.2446178659\H,-0.4031713033,-0.7078281685,-1.05256196 38\H,-1.5339421241,-0.5736567739,1.0254935891\H,-2.4044761375,2.035318 6334,0.0308908154\H,2.8141565028,-1.5670229772,-0.1560966529\H,1.83739 8859,0.5233487346,-0.8515790349\H,1.7579112408,0.1495557143,0.89243463 4\H,-0.2989638744,1.7444864874,-1.1854417333\H,-0.2261779158,1.8622676 844,0.5969960247\\Version=IA64L-G03RevC.02\State=1-A\HF=-344.7596058\R MSD=5.200e-09\RMSF=5.129e-05\Dipole=0.2632004,1.3426808,-0.0388789\PG= C01 [X(C3H8O3)]\\@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 2 minutes 24.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 09:06:40 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2462.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4845. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- glycerol_3416 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.0803728864,-0.1586191223,-0.1523557389 O,0,-0.5829388543,-0.7788779103,1.019813251 O,0,-2.0399068451,1.1628632357,-0.1762585535 O,0,1.8733619506,-1.5108147251,-0.3790279129 C,0,1.4389008472,-0.1865389564,-0.1057513878 C,0,-0.6163388369,1.2698523891,-0.2446178659 H,0,-0.4031713033,-0.7078281685,-1.0525619638 H,0,-1.5339421241,-0.5736567739,1.0254935891 H,0,-2.4044761375,2.0353186334,0.0308908154 H,0,2.8141565028,-1.5670229772,-0.1560966529 H,0,1.837398859,0.5233487346,-0.8515790349 H,0,1.7579112408,0.1495557143,0.892434634 H,0,-0.2989638744,1.7444864874,-1.1854417333 H,0,-0.2261779158,1.8622676844,0.5969960247 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418194 0.000000 3 O 2.363612 2.706234 0.000000 4 O 2.386817 2.919915 4.743769 0.000000 5 C 1.520245 2.388639 3.732018 1.420262 0.000000 6 C 1.528497 2.407737 1.429219 3.734807 2.522770 7 H 1.102815 2.081371 2.635583 2.506200 2.135749 8 H 1.916363 0.972911 2.171569 3.802718 3.204274 9 H 3.201312 3.495092 0.967988 5.571624 4.441494 10 H 3.218993 3.680244 5.569077 0.968479 1.949256 11 H 2.152171 3.325047 3.987297 2.088640 1.104083 12 H 2.136784 2.521467 4.073367 2.094463 1.100501 13 H 2.176433 3.363207 2.094664 3.995784 2.813319 14 H 2.160271 2.698463 2.092057 4.091256 2.732023 6 7 8 9 10 6 C 0.000000 7 H 2.146959 0.000000 8 H 2.419443 2.369591 0.000000 9 H 1.964505 3.564259 2.924691 0.000000 10 H 4.452415 3.448632 4.613989 6.343970 0.000000 11 H 2.635621 2.564439 4.011579 4.588933 2.409856 12 H 2.860947 3.031237 3.372987 4.650143 2.271941 13 H 1.100524 2.458122 3.433248 2.448924 4.660168 14 H 1.100680 3.059046 2.797782 2.257300 4.644439 11 12 13 14 11 H 0.000000 12 H 1.785392 0.000000 13 H 2.483282 3.330482 0.000000 14 H 2.854719 2.637665 1.787807 0.000000 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025869 0.061647 -0.224416 2 8 0 0.091886 1.374078 0.299924 3 8 0 2.335242 -0.014889 -0.301598 4 8 0 -2.407880 0.022228 -0.370578 5 6 0 -1.305702 -0.563003 0.307545 6 6 0 1.205554 -0.756291 0.164014 7 1 0 -0.091419 0.086399 -1.325003 8 1 0 0.997802 1.652765 0.080365 9 1 0 3.127609 -0.350732 0.141532 10 1 0 -3.215066 -0.228769 0.102078 11 1 0 -1.272336 -1.654111 0.142105 12 1 0 -1.351124 -0.381700 1.392058 13 1 0 1.169906 -1.755457 -0.295931 14 1 0 1.236747 -0.873849 1.257953 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0094339 1.9571653 1.7059379 94 basis functions, 138 primitive gaussians, 94 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.4788744907 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -342.535806995 A.U. after 10 cycles Convg = 0.9015D-08 -V/T = 2.0079 S**2 = 0.0000 NROrb= 94 NOA= 25 NOB= 25 NVA= 69 NVB= 69 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 = 141.4543 Anisotropy = 22.0110 XX= 140.1149 YX= 5.0533 ZX= 2.4383 XY= 3.2451 YY= 154.2373 ZY= 9.0866 XZ= -0.6059 YZ= -0.3383 ZZ= 130.0107 Eigenvalues: 129.2416 138.9930 156.1283 2 O Isotropic = 312.3989 Anisotropy = 33.9688 XX= 318.8320 YX= 22.9293 ZX= 5.7372 XY= 7.2140 YY= 290.4908 ZY= -2.3955 XZ= -9.4006 YZ= 34.9698 ZZ= 327.8737 Eigenvalues: 278.9047 323.2471 335.0447 3 O Isotropic = 329.0983 Anisotropy = 85.7124 XX= 361.6786 YX= -16.3420 ZX= 17.3025 XY= -49.5837 YY= 300.4023 ZY= -11.9918 XZ= 22.0587 YZ= -21.9616 ZZ= 325.2141 Eigenvalues: 284.3034 316.7516 386.2399 4 O Isotropic = 320.8369 Anisotropy = 104.7851 XX= 357.8201 YX= 16.4179 ZX= -23.3783 XY= 47.1560 YY= 285.0254 ZY= -1.3067 XZ= -54.4530 YZ= -9.9287 ZZ= 319.6652 Eigenvalues: 271.0014 300.8157 390.6937 5 C Isotropic = 145.4306 Anisotropy = 44.1031 XX= 168.8016 YX= -6.0143 ZX= 15.0293 XY= -5.2770 YY= 134.3797 ZY= -8.0146 XZ= 12.3188 YZ= -5.2165 ZZ= 133.1104 Eigenvalues: 125.7986 135.6605 174.8326 6 C Isotropic = 146.5699 Anisotropy = 43.3810 XX= 168.8393 YX= 7.9758 ZX= -14.3518 XY= 12.7574 YY= 142.0663 ZY= -8.7032 XZ= -7.7039 YZ= -1.2119 ZZ= 128.8040 Eigenvalues: 125.6080 138.6111 175.4905 7 H Isotropic = 27.8613 Anisotropy = 7.2663 XX= 26.2046 YX= 0.0421 ZX= 0.9651 XY= 0.2711 YY= 25.5137 ZY= 2.7397 XZ= 1.1754 YZ= 1.5772 ZZ= 31.8656 Eigenvalues: 24.8275 26.0509 32.7055 8 H Isotropic = 30.3083 Anisotropy = 18.1673 XX= 38.6405 YX= 5.7372 ZX= -4.5349 XY= 5.2655 YY= 32.1016 ZY= 0.5288 XZ= -3.8507 YZ= -1.0706 ZZ= 20.1829 Eigenvalues: 19.2045 29.3007 42.4199 9 H Isotropic = 32.5390 Anisotropy = 21.0102 XX= 43.3311 YX= -3.8110 ZX= 5.9791 XY= -3.2298 YY= 27.0242 ZY= -4.3447 XZ= 6.3215 YZ= -3.8901 ZZ= 27.2617 Eigenvalues: 22.8163 28.2549 46.5458 10 H Isotropic = 32.9291 Anisotropy = 20.3892 XX= 44.1459 YX= 2.2329 ZX= -5.7515 XY= 2.2460 YY= 25.4374 ZY= -3.5946 XZ= -5.4637 YZ= -3.4379 ZZ= 29.2040 Eigenvalues: 23.2759 28.9896 46.5219 11 H Isotropic = 28.5869 Anisotropy = 6.3480 XX= 29.8466 YX= -1.2397 ZX= 0.8668 XY= 0.8320 YY= 32.7101 ZY= -0.5203 XZ= 1.2538 YZ= -1.2056 ZZ= 23.2040 Eigenvalues: 22.9695 29.9724 32.8189 12 H Isotropic = 28.3780 Anisotropy = 5.6634 XX= 28.9445 YX= -0.4901 ZX= 1.0537 XY= -0.3353 YY= 24.4091 ZY= -2.2936 XZ= -0.4663 YZ= -0.8949 ZZ= 31.7805 Eigenvalues: 24.0547 28.9258 32.1536 13 H Isotropic = 28.5034 Anisotropy = 6.8287 XX= 28.5885 YX= 1.1114 ZX= -0.9279 XY= -0.1945 YY= 32.6606 ZY= 2.0566 XZ= -1.3030 YZ= 1.6164 ZZ= 24.2612 Eigenvalues: 23.5953 28.8590 33.0558 14 H Isotropic = 28.8931 Anisotropy = 7.2235 XX= 29.5684 YX= 1.0501 ZX= -1.6132 XY= 0.6882 YY= 26.1158 ZY= -4.7350 XZ= -0.2243 YZ= -3.5046 ZZ= 30.9951 Eigenvalues: 23.7515 29.2190 33.7088 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11822 -19.09427 -19.08324 -10.22489 -10.21662 Alpha occ. eigenvalues -- -10.21448 -1.06248 -1.03967 -1.01923 -0.78542 Alpha occ. eigenvalues -- -0.69169 -0.59539 -0.54111 -0.52072 -0.51365 Alpha occ. eigenvalues -- -0.46953 -0.42999 -0.41460 -0.40296 -0.34964 Alpha occ. eigenvalues -- -0.33198 -0.30688 -0.28170 -0.25950 -0.24664 Alpha virt. eigenvalues -- 0.09980 0.12216 0.13986 0.15357 0.19514 Alpha virt. eigenvalues -- 0.20124 0.21354 0.21970 0.24226 0.24812 Alpha virt. eigenvalues -- 0.28227 0.30495 0.32380 0.68810 0.73580 Alpha virt. eigenvalues -- 0.76282 0.77161 0.77891 0.82636 0.85135 Alpha virt. eigenvalues -- 0.86541 0.91964 0.96759 1.02885 1.04150 Alpha virt. eigenvalues -- 1.05983 1.07209 1.07965 1.11717 1.16135 Alpha virt. eigenvalues -- 1.45389 1.52341 1.56592 1.60958 1.61678 Alpha virt. eigenvalues -- 1.64772 1.67491 1.71431 1.71900 1.79553 Alpha virt. eigenvalues -- 1.89542 1.96923 2.04393 2.06317 2.09047 Alpha virt. eigenvalues -- 2.10216 2.14697 2.17128 2.19663 2.21064 Alpha virt. eigenvalues -- 2.22718 2.27137 2.29845 2.35864 2.43005 Alpha virt. eigenvalues -- 2.52197 2.55083 2.58072 2.59329 2.61671 Alpha virt. eigenvalues -- 2.67128 2.77938 2.80433 2.84401 2.85208 Alpha virt. eigenvalues -- 2.87327 3.28092 3.34787 3.37215 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.013196 2 O -0.479114 3 O -0.489870 4 O -0.476246 5 C -0.000043 6 C -0.035333 7 H 0.171804 8 H 0.256218 9 H 0.264733 10 H 0.253176 11 H 0.113833 12 H 0.140678 13 H 0.130967 14 H 0.135999 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185000 2 O -0.222896 3 O -0.225137 4 O -0.223070 5 C 0.254469 6 C 0.231634 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 701.4611 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3880 Y= -2.8229 Z= 1.7753 Tot= 3.6121 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H8O3\MILO\10-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\glycerol_3416\\0,1\C,0, -0.0803728864,-0.1586191223,-0.1523557389\O,0,-0.5829388543,-0.7788779 103,1.019813251\O,0,-2.0399068451,1.1628632357,-0.1762585535\O,0,1.873 3619506,-1.5108147251,-0.3790279129\C,0,1.4389008472,-0.1865389564,-0. 1057513878\C,0,-0.6163388369,1.2698523891,-0.2446178659\H,0,-0.4031713 033,-0.7078281685,-1.0525619638\H,0,-1.5339421241,-0.5736567739,1.0254 935891\H,0,-2.4044761375,2.0353186334,0.0308908154\H,0,2.8141565028,-1 .5670229772,-0.1560966529\H,0,1.837398859,0.5233487346,-0.8515790349\H ,0,1.7579112408,0.1495557143,0.892434634\H,0,-0.2989638744,1.744486487 4,-1.1854417333\H,0,-0.2261779158,1.8622676844,0.5969960247\\Version=I A64L-G03RevC.02\State=1-A\HF=-342.535807\RMSD=9.015e-09\Dipole=0.26754 02,1.3954945,-0.0230636\PG=C01 [X(C3H8O3)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 09:06:57 2007.