Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4055.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4056. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------------- 4_hydroxycinnamic_acid_4069 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.8022 -0.8415 -0.2262 C 0.769 1.5811 -0.2135 C 2.2077 -0.831 -0.2209 C 2.1778 1.6011 -0.2104 C -1.3469 0.3695 -0.1776 C -2.1359 -0.5701 0.3796 C 0.0482 0.3597 -0.2029 C 2.9006 0.3931 -0.2076 C -3.4906 -0.5988 0.3906 O 4.1551 0.4054 -0.1958 O -4.08 -1.5322 0.929 O -4.1905 0.2625 -0.1234 H 0.3453 -1.7554 -0.2563 H 0.2795 2.4807 -0.2122 H 2.7174 -1.7177 -0.2283 H 2.6722 2.4965 -0.207 H -1.7926 1.1518 -0.6042 H -1.6885 -1.3285 0.8432 H 4.6088 -0.3496 -0.1928 H -4.9588 -1.5765 0.9365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4055 estimate D2E/DX2 ! ! R2 R(1,7) 1.4184 estimate D2E/DX2 ! ! R3 R(1,13) 1.0222 estimate D2E/DX2 ! ! R4 R(2,4) 1.4089 estimate D2E/DX2 ! ! R5 R(2,7) 1.4183 estimate D2E/DX2 ! ! R6 R(2,14) 1.0242 estimate D2E/DX2 ! ! R7 R(3,8) 1.4067 estimate D2E/DX2 ! ! R8 R(3,15) 1.0228 estimate D2E/DX2 ! ! R9 R(4,8) 1.4077 estimate D2E/DX2 ! ! R10 R(4,16) 1.0228 estimate D2E/DX2 ! ! R11 R(5,6) 1.3475 estimate D2E/DX2 ! ! R12 R(5,7) 1.3954 estimate D2E/DX2 ! ! R13 R(5,17) 0.9963 estimate D2E/DX2 ! ! R14 R(6,9) 1.355 estimate D2E/DX2 ! ! R15 R(6,18) 0.9951 estimate D2E/DX2 ! ! R16 R(8,10) 1.2546 estimate D2E/DX2 ! ! R17 R(9,11) 1.2282 estimate D2E/DX2 ! ! R18 R(9,12) 1.2231 estimate D2E/DX2 ! ! R19 R(10,19) 0.8808 estimate D2E/DX2 ! ! R20 R(11,20) 0.8799 estimate D2E/DX2 ! ! A1 A(3,1,7) 121.6795 estimate D2E/DX2 ! ! A2 A(3,1,13) 116.9849 estimate D2E/DX2 ! ! A3 A(7,1,13) 121.3334 estimate D2E/DX2 ! ! A4 A(4,2,7) 121.3578 estimate D2E/DX2 ! ! A5 A(4,2,14) 117.7383 estimate D2E/DX2 ! ! A6 A(7,2,14) 120.8998 estimate D2E/DX2 ! ! A7 A(1,3,8) 119.9406 estimate D2E/DX2 ! ! A8 A(1,3,15) 119.4606 estimate D2E/DX2 ! ! A9 A(8,3,15) 120.5987 estimate D2E/DX2 ! ! A10 A(2,4,8) 120.0808 estimate D2E/DX2 ! ! A11 A(2,4,16) 119.7191 estimate D2E/DX2 ! ! A12 A(8,4,16) 120.1998 estimate D2E/DX2 ! ! A13 A(6,5,7) 126.0155 estimate D2E/DX2 ! ! A14 A(6,5,17) 117.5563 estimate D2E/DX2 ! ! A15 A(7,5,17) 116.4245 estimate D2E/DX2 ! ! A16 A(5,6,9) 127.1202 estimate D2E/DX2 ! ! A17 A(5,6,18) 117.4387 estimate D2E/DX2 ! ! A18 A(9,6,18) 115.4393 estimate D2E/DX2 ! ! A19 A(1,7,2) 117.3239 estimate D2E/DX2 ! ! A20 A(1,7,5) 122.5285 estimate D2E/DX2 ! ! A21 A(2,7,5) 120.1468 estimate D2E/DX2 ! ! A22 A(3,8,4) 119.5913 estimate D2E/DX2 ! ! A23 A(3,8,10) 120.0767 estimate D2E/DX2 ! ! A24 A(4,8,10) 120.3319 estimate D2E/DX2 ! ! A25 A(6,9,11) 119.9614 estimate D2E/DX2 ! ! A26 A(6,9,12) 123.6264 estimate D2E/DX2 ! ! A27 A(11,9,12) 116.4098 estimate D2E/DX2 ! ! A28 A(8,10,19) 120.4415 estimate D2E/DX2 ! ! A29 A(9,11,20) 121.4165 estimate D2E/DX2 ! ! D1 D(7,1,3,8) -0.7387 estimate D2E/DX2 ! ! D2 D(7,1,3,15) 179.3588 estimate D2E/DX2 ! ! D3 D(13,1,3,8) 178.7172 estimate D2E/DX2 ! ! D4 D(13,1,3,15) -1.1854 estimate D2E/DX2 ! ! D5 D(3,1,7,2) 1.8033 estimate D2E/DX2 ! ! D6 D(3,1,7,5) -178.5332 estimate D2E/DX2 ! ! D7 D(13,1,7,2) -177.629 estimate D2E/DX2 ! ! D8 D(13,1,7,5) 2.0346 estimate D2E/DX2 ! ! D9 D(7,2,4,8) 0.5196 estimate D2E/DX2 ! ! D10 D(7,2,4,16) -179.2744 estimate D2E/DX2 ! ! D11 D(14,2,4,8) 179.7929 estimate D2E/DX2 ! ! D12 D(14,2,4,16) -0.0011 estimate D2E/DX2 ! ! D13 D(4,2,7,1) -1.6894 estimate D2E/DX2 ! ! D14 D(4,2,7,5) 178.6387 estimate D2E/DX2 ! ! D15 D(14,2,7,1) 179.0603 estimate D2E/DX2 ! ! D16 D(14,2,7,5) -0.6117 estimate D2E/DX2 ! ! D17 D(1,3,8,4) -0.5014 estimate D2E/DX2 ! ! D18 D(1,3,8,10) 179.6283 estimate D2E/DX2 ! ! D19 D(15,3,8,4) 179.4 estimate D2E/DX2 ! ! D20 D(15,3,8,10) -0.4703 estimate D2E/DX2 ! ! D21 D(2,4,8,3) 0.608 estimate D2E/DX2 ! ! D22 D(2,4,8,10) -179.522 estimate D2E/DX2 ! ! D23 D(16,4,8,3) -179.599 estimate D2E/DX2 ! ! D24 D(16,4,8,10) 0.271 estimate D2E/DX2 ! ! D25 D(7,5,6,9) -178.3668 estimate D2E/DX2 ! ! D26 D(7,5,6,18) 2.1317 estimate D2E/DX2 ! ! D27 D(17,5,6,9) 2.3572 estimate D2E/DX2 ! ! D28 D(17,5,6,18) -177.1443 estimate D2E/DX2 ! ! D29 D(6,5,7,1) 30.329 estimate D2E/DX2 ! ! D30 D(6,5,7,2) -150.0167 estimate D2E/DX2 ! ! D31 D(17,5,7,1) -150.3878 estimate D2E/DX2 ! ! D32 D(17,5,7,2) 29.2666 estimate D2E/DX2 ! ! D33 D(5,6,9,11) 179.2601 estimate D2E/DX2 ! ! D34 D(5,6,9,12) -0.1548 estimate D2E/DX2 ! ! D35 D(18,6,9,11) -1.2299 estimate D2E/DX2 ! ! D36 D(18,6,9,12) 179.3552 estimate D2E/DX2 ! ! D37 D(3,8,10,19) -0.2236 estimate D2E/DX2 ! ! D38 D(4,8,10,19) 179.9071 estimate D2E/DX2 ! ! D39 D(6,9,11,20) -179.0416 estimate D2E/DX2 ! ! D40 D(12,9,11,20) 0.4144 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 99 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.422861 0.000000 3 C 1.405549 2.808583 0.000000 4 C 2.803359 1.408945 2.432306 0.000000 5 C 2.467289 2.438503 3.752100 3.733822 0.000000 6 C 3.012156 3.663042 4.392668 4.865205 1.347531 7 C 1.418429 1.418268 2.466076 2.465021 1.395364 8 C 2.434721 2.440307 1.406666 1.407733 4.247672 9 C 4.343671 4.822976 5.735719 6.109953 2.419898 10 O 3.577376 3.584447 2.306877 2.310763 5.502147 11 O 5.064329 5.874585 6.430328 7.090547 3.508684 12 O 5.114336 5.132588 6.491703 6.508046 2.846129 13 H 1.022192 3.363567 2.079496 3.824429 2.717524 14 H 3.363097 1.024154 3.832152 2.092186 2.665247 15 H 2.106115 3.831261 1.022783 3.362428 4.569191 16 H 3.826162 2.111911 3.359793 1.022831 4.547324 17 H 3.293800 2.626545 4.481162 4.015100 0.996308 18 H 2.753974 3.952429 4.069421 4.963961 2.010454 19 H 3.838396 4.297918 2.449044 3.116938 5.998975 20 H 5.922940 6.640831 7.297538 7.895795 4.251348 6 7 8 9 10 6 C 0.000000 7 C 2.444203 0.000000 8 C 5.161288 2.852599 0.000000 9 C 1.355049 3.714037 6.495317 0.000000 10 O 6.392133 4.107160 1.254616 7.733629 0.000000 11 O 2.237633 4.680013 7.329899 1.228211 8.534421 12 O 2.273238 4.240560 7.092802 1.223067 8.347137 13 H 2.822350 2.136532 3.338859 4.058366 4.380330 14 H 3.935958 2.133595 3.350860 4.905134 4.396296 15 H 5.024047 3.382435 2.118836 6.338315 2.564292 16 H 5.732884 3.383978 2.115764 6.922291 2.563556 17 H 2.012624 2.043773 4.770644 2.633900 6.008248 18 H 0.995119 2.638271 5.012776 1.996215 6.183332 19 H 6.772536 4.615439 1.862732 8.124207 0.880839 20 H 3.048236 5.487910 8.182815 1.846487 9.395382 11 12 13 14 15 11 O 0.000000 12 O 2.083436 0.000000 13 H 4.586724 4.966192 0.000000 14 H 6.034148 4.990911 4.236841 0.000000 15 H 6.897710 7.186882 2.372565 4.854913 0.000000 16 H 7.944377 7.217645 4.847221 2.392758 4.214496 17 H 3.845355 2.602297 3.625391 2.492637 5.358678 18 H 2.401693 3.118590 2.351061 4.415529 4.550994 19 H 8.840375 8.820837 4.489737 5.172409 2.334599 20 H 0.879948 2.257342 5.439509 6.724594 7.765355 16 17 18 19 20 16 H 0.000000 17 H 4.679789 0.000000 18 H 5.894849 2.873620 0.000000 19 H 3.442515 6.587972 6.456588 0.000000 20 H 8.725198 4.454458 3.281017 9.711826 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892874 -0.970525 0.316002 2 6 0 -1.244356 1.387300 -0.116864 3 6 0 -2.275674 -1.203293 0.219814 4 6 0 -2.632113 1.163551 -0.212756 5 6 0 1.031568 0.568630 0.193366 6 6 0 2.007675 -0.298410 -0.140248 7 6 0 -0.340586 0.322865 0.131446 8 6 0 -3.150257 -0.135283 -0.050683 9 6 0 3.344927 -0.094710 -0.060126 10 8 0 -4.384313 -0.341339 -0.143994 11 8 0 4.122116 -0.987075 -0.389008 12 8 0 3.848832 0.945755 0.339132 13 1 0 -0.301154 -1.775042 0.533940 14 1 0 -0.906125 2.345597 -0.243981 15 1 0 -2.636373 -2.151550 0.349393 16 1 0 -3.260202 1.947938 -0.403611 17 1 0 1.306170 1.474435 0.504396 18 1 0 1.730993 -1.187254 -0.491912 19 1 0 -4.709956 -1.153648 -0.044050 20 1 0 4.993715 -0.879949 -0.332911 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6483823 0.3647500 0.3356839 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 630.6823487553 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.343300330 A.U. after 15 cycles Convg = 0.6027D-08 -V/T = 2.0056 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19601 -19.17513 -19.08104 -10.28008 -10.26514 Alpha occ. eigenvalues -- -10.19733 -10.19707 -10.19450 -10.19107 -10.18988 Alpha occ. eigenvalues -- -10.18721 -10.16555 -1.14340 -1.13629 -0.97608 Alpha occ. eigenvalues -- -0.86367 -0.81345 -0.76348 -0.76020 -0.70999 Alpha occ. eigenvalues -- -0.66317 -0.63918 -0.59676 -0.57577 -0.53181 Alpha occ. eigenvalues -- -0.49387 -0.48489 -0.46567 -0.45847 -0.45030 Alpha occ. eigenvalues -- -0.44889 -0.43598 -0.41389 -0.39310 -0.38037 Alpha occ. eigenvalues -- -0.35398 -0.34835 -0.34286 -0.30181 -0.26884 Alpha occ. eigenvalues -- -0.25795 -0.23348 -0.21005 Alpha virt. eigenvalues -- -0.05454 -0.01387 0.03774 0.07142 0.10927 Alpha virt. eigenvalues -- 0.11469 0.13439 0.13901 0.16630 0.16890 Alpha virt. eigenvalues -- 0.18053 0.20771 0.22152 0.24661 0.27743 Alpha virt. eigenvalues -- 0.30381 0.32119 0.33423 0.33856 0.34095 Alpha virt. eigenvalues -- 0.38270 0.42763 0.44623 0.49071 0.50510 Alpha virt. eigenvalues -- 0.51932 0.53942 0.54722 0.55542 0.57427 Alpha virt. eigenvalues -- 0.58473 0.58744 0.59829 0.61577 0.61849 Alpha virt. eigenvalues -- 0.62548 0.64211 0.64859 0.65252 0.66599 Alpha virt. eigenvalues -- 0.68473 0.70803 0.71773 0.75290 0.77160 Alpha virt. eigenvalues -- 0.78236 0.84494 0.86567 0.87415 0.89265 Alpha virt. eigenvalues -- 0.90500 0.90836 0.92151 0.92987 0.93952 Alpha virt. eigenvalues -- 0.94600 0.95493 0.95956 0.97360 0.98512 Alpha virt. eigenvalues -- 0.99316 1.01350 1.02561 1.03604 1.04618 Alpha virt. eigenvalues -- 1.07542 1.10730 1.16033 1.17131 1.19304 Alpha virt. eigenvalues -- 1.21317 1.22543 1.27283 1.30827 1.35193 Alpha virt. eigenvalues -- 1.36263 1.37175 1.39144 1.41193 1.42329 Alpha virt. eigenvalues -- 1.44859 1.45236 1.47600 1.50033 1.54853 Alpha virt. eigenvalues -- 1.58603 1.61220 1.69854 1.70586 1.73684 Alpha virt. eigenvalues -- 1.75150 1.77681 1.79858 1.83505 1.84717 Alpha virt. eigenvalues -- 1.86499 1.88254 1.90187 1.91328 1.92812 Alpha virt. eigenvalues -- 1.98253 1.98802 2.01725 2.03682 2.06114 Alpha virt. eigenvalues -- 2.06968 2.07925 2.10430 2.11241 2.11839 Alpha virt. eigenvalues -- 2.16619 2.21770 2.23115 2.26846 2.29186 Alpha virt. eigenvalues -- 2.31109 2.32466 2.38799 2.46545 2.49851 Alpha virt. eigenvalues -- 2.55929 2.56791 2.60212 2.62416 2.63233 Alpha virt. eigenvalues -- 2.67437 2.68925 2.71374 2.73018 2.74302 Alpha virt. eigenvalues -- 2.77028 2.83481 2.90796 2.93516 2.96274 Alpha virt. eigenvalues -- 2.96933 3.06510 3.19912 3.30370 3.32137 Alpha virt. eigenvalues -- 3.44673 3.91144 3.95663 4.09696 4.11574 Alpha virt. eigenvalues -- 4.17360 4.23679 4.32088 4.33128 4.43963 Alpha virt. eigenvalues -- 4.46447 4.58439 4.76826 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.161857 2 C -0.172992 3 C -0.210393 4 C -0.168150 5 C -0.131755 6 C -0.164374 7 C 0.141845 8 C 0.347998 9 C 0.495724 10 O -0.567872 11 O -0.501990 12 O -0.530931 13 H 0.132921 14 H 0.137036 15 H 0.117232 16 H 0.134744 17 H 0.156666 18 H 0.120989 19 H 0.416267 20 H 0.408892 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028936 2 C -0.035956 3 C -0.093161 4 C -0.033406 5 C 0.024911 6 C -0.043385 7 C 0.141845 8 C 0.347998 9 C 0.495724 10 O -0.151605 11 O -0.093098 12 O -0.530931 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3013.7305 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6052 Y= -3.1072 Z= -0.4685 Tot= 4.7824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.151551576 RMS 0.034588866 Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01865 0.01905 0.01927 0.01955 0.01965 Eigenvalues --- 0.01978 0.01996 0.02008 0.02150 0.02288 Eigenvalues --- 0.02470 0.02683 0.02734 0.02783 0.03070 Eigenvalues --- 0.03615 0.03964 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21997 0.22000 0.22000 0.22960 0.23999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.40043 Eigenvalues --- 0.40109 0.43122 0.43682 0.43744 0.43889 Eigenvalues --- 0.43897 0.43990 0.44338 0.44578 0.46398 Eigenvalues --- 0.48343 0.48557 0.53961 0.55550 0.76684 Eigenvalues --- 0.76980 0.81554 0.91836 0.940371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=6.740D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.752D-01. Angle between NR and scaled steps= 25.72 degrees. Angle between quadratic step and forces= 11.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04476474 RMS(Int)= 0.00049997 Iteration 2 RMS(Cart)= 0.00088263 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65610 -0.01390 0.00000 -0.01498 -0.01499 2.64112 R2 2.68044 -0.00749 0.00000 -0.00840 -0.00840 2.67204 R3 1.93166 0.05290 0.00000 0.05780 0.05780 1.98947 R4 2.66252 -0.01627 0.00000 -0.01784 -0.01784 2.64469 R5 2.68014 -0.00600 0.00000 -0.00684 -0.00684 2.67330 R6 1.93537 0.05135 0.00000 0.05630 0.05630 1.99168 R7 2.65821 0.00518 0.00000 0.00581 0.00581 2.66402 R8 1.93278 0.05343 0.00000 0.05845 0.05845 1.99123 R9 2.66023 -0.00353 0.00000 -0.00375 -0.00375 2.65648 R10 1.93287 0.05176 0.00000 0.05663 0.05663 1.98950 R11 2.54647 0.00773 0.00000 0.00750 0.00750 2.55396 R12 2.63686 0.05049 0.00000 0.05376 0.05376 2.69062 R13 1.88275 0.08364 0.00000 0.08726 0.08726 1.97001 R14 2.56067 0.09785 0.00000 0.09642 0.09642 2.65710 R15 1.88050 0.08466 0.00000 0.08812 0.08812 1.96862 R16 2.37088 0.11149 0.00000 0.08638 0.08638 2.45726 R17 2.32098 0.15155 0.00000 0.10875 0.10875 2.42974 R18 2.31126 0.04185 0.00000 0.02957 0.02957 2.34083 R19 1.66454 0.11302 0.00000 0.09100 0.09100 1.75555 R20 1.66286 0.11477 0.00000 0.09219 0.09219 1.75505 A1 2.12371 -0.00115 0.00000 -0.00172 -0.00173 2.12198 A2 2.04177 0.00539 0.00000 0.00844 0.00844 2.05021 A3 2.11767 -0.00424 0.00000 -0.00673 -0.00672 2.11094 A4 2.11809 0.00388 0.00000 0.00515 0.00515 2.12325 A5 2.05492 0.00113 0.00000 0.00227 0.00226 2.05719 A6 2.11010 -0.00502 0.00000 -0.00742 -0.00742 2.10268 A7 2.09336 0.00262 0.00000 0.00409 0.00409 2.09745 A8 2.08498 0.00012 0.00000 0.00021 0.00021 2.08519 A9 2.10484 -0.00274 0.00000 -0.00430 -0.00430 2.10055 A10 2.09580 0.00018 0.00000 0.00021 0.00021 2.09602 A11 2.08949 0.00223 0.00000 0.00355 0.00354 2.09304 A12 2.09788 -0.00241 0.00000 -0.00375 -0.00376 2.09413 A13 2.19939 -0.00044 0.00000 -0.00063 -0.00063 2.19876 A14 2.05174 -0.00241 0.00000 -0.00382 -0.00382 2.04792 A15 2.03199 0.00285 0.00000 0.00445 0.00445 2.03644 A16 2.21867 -0.01940 0.00000 -0.02791 -0.02791 2.19076 A17 2.04969 0.00856 0.00000 0.01215 0.01215 2.06185 A18 2.01480 0.01084 0.00000 0.01575 0.01575 2.03055 A19 2.04769 -0.00030 0.00000 -0.00084 -0.00084 2.04685 A20 2.13853 0.00173 0.00000 0.00261 0.00261 2.14113 A21 2.09696 -0.00144 0.00000 -0.00176 -0.00177 2.09519 A22 2.08726 -0.00522 0.00000 -0.00688 -0.00688 2.08038 A23 2.09573 0.01463 0.00000 0.02002 0.02002 2.11575 A24 2.10019 -0.00941 0.00000 -0.01314 -0.01314 2.08705 A25 2.09372 -0.03503 0.00000 -0.04830 -0.04830 2.04542 A26 2.15769 -0.00357 0.00000 -0.00492 -0.00492 2.15277 A27 2.03173 0.03860 0.00000 0.05323 0.05323 2.08497 A28 2.10210 -0.02053 0.00000 -0.03232 -0.03232 2.06978 A29 2.11912 -0.03555 0.00000 -0.05597 -0.05597 2.06315 D1 -0.01289 0.00049 0.00000 0.00098 0.00099 -0.01191 D2 3.13040 0.00071 0.00000 0.00142 0.00142 3.13182 D3 3.11920 -0.00012 0.00000 -0.00021 -0.00022 3.11898 D4 -0.02069 0.00010 0.00000 0.00022 0.00022 -0.02047 D5 0.03147 -0.00034 0.00000 -0.00067 -0.00068 0.03080 D6 -3.11599 -0.00040 0.00000 -0.00078 -0.00078 -3.11677 D7 -3.10021 0.00024 0.00000 0.00049 0.00049 -3.09972 D8 0.03551 0.00018 0.00000 0.00039 0.00038 0.03589 D9 0.00907 0.00037 0.00000 0.00077 0.00077 0.00984 D10 -3.12893 0.00010 0.00000 0.00019 0.00020 -3.12873 D11 3.13798 0.00017 0.00000 0.00039 0.00039 3.13836 D12 -0.00002 -0.00010 0.00000 -0.00019 -0.00019 -0.00021 D13 -0.02948 -0.00017 0.00000 -0.00030 -0.00030 -0.02979 D14 3.11783 -0.00012 0.00000 -0.00021 -0.00022 3.11762 D15 3.12519 -0.00001 0.00000 0.00002 0.00002 3.12521 D16 -0.01068 0.00004 0.00000 0.00011 0.00011 -0.01057 D17 -0.00875 -0.00020 0.00000 -0.00041 -0.00041 -0.00916 D18 3.13511 0.00014 0.00000 0.00028 0.00028 3.13539 D19 3.13112 -0.00042 0.00000 -0.00084 -0.00085 3.13027 D20 -0.00821 -0.00007 0.00000 -0.00016 -0.00015 -0.00836 D21 0.01061 -0.00022 0.00000 -0.00045 -0.00045 0.01017 D22 -3.13325 -0.00053 0.00000 -0.00109 -0.00109 -3.13433 D23 -3.13459 0.00007 0.00000 0.00015 0.00015 -3.13445 D24 0.00473 -0.00025 0.00000 -0.00050 -0.00049 0.00424 D25 -3.11309 -0.00035 0.00000 -0.00069 -0.00069 -3.11378 D26 0.03721 -0.00014 0.00000 -0.00028 -0.00028 0.03692 D27 0.04114 -0.00032 0.00000 -0.00063 -0.00063 0.04051 D28 -3.09175 -0.00011 0.00000 -0.00022 -0.00022 -3.09198 D29 0.52934 -0.00255 0.00000 -0.00514 -0.00514 0.52420 D30 -2.61828 -0.00260 0.00000 -0.00525 -0.00525 -2.62353 D31 -2.62476 -0.00261 0.00000 -0.00525 -0.00525 -2.63001 D32 0.51080 -0.00266 0.00000 -0.00536 -0.00536 0.50544 D33 3.12868 0.00083 0.00000 0.00162 0.00161 3.13029 D34 -0.00270 -0.00031 0.00000 -0.00059 -0.00058 -0.00328 D35 -0.02147 0.00062 0.00000 0.00120 0.00120 -0.02027 D36 3.13034 -0.00052 0.00000 -0.00100 -0.00099 3.12935 D37 -0.00390 -0.00012 0.00000 -0.00024 -0.00024 -0.00414 D38 3.13997 0.00022 0.00000 0.00045 0.00045 3.14042 D39 -3.12487 -0.00074 0.00000 -0.00149 -0.00151 -3.12638 D40 0.00723 0.00011 0.00000 0.00027 0.00029 0.00752 Item Value Threshold Converged? Maximum Force 0.151552 0.002500 NO RMS Force 0.034589 0.001667 NO Maximum Displacement 0.205206 0.010000 NO RMS Displacement 0.044351 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415355 0.000000 3 C 1.397619 2.795260 0.000000 4 C 2.798070 1.399507 2.428363 0.000000 5 C 2.490093 2.458752 3.768563 3.750315 0.000000 6 C 3.040836 3.685763 4.414143 4.885623 1.351499 7 C 1.413983 1.414650 2.454091 2.457187 1.423815 8 C 2.433390 2.430563 1.409740 1.405750 4.270199 9 C 4.423315 4.876413 5.808061 6.164281 2.451891 10 O 3.625853 3.611442 2.361934 2.339144 5.570176 11 O 5.153918 5.958195 6.512810 7.171759 3.571551 12 O 5.182430 5.168194 6.548977 6.539920 2.872930 13 H 1.052781 3.382882 2.102158 3.850006 2.740366 14 H 3.381219 1.053949 3.848821 2.109117 2.681740 15 H 2.124333 3.848894 1.053711 3.386780 4.611378 16 H 3.850848 2.130009 3.384172 1.052799 4.587116 17 H 3.356832 2.670604 4.534476 4.052452 1.042482 18 H 2.789662 4.001620 4.094335 5.006127 2.059031 19 H 3.890125 4.351770 2.506173 3.178403 6.081873 20 H 6.054793 6.753865 7.423628 8.009259 4.341971 6 7 8 9 10 6 C 0.000000 7 C 2.472814 0.000000 8 C 5.188465 2.846781 0.000000 9 C 1.406074 3.781912 6.565977 0.000000 10 O 6.467562 4.146980 1.300326 7.853406 0.000000 11 O 2.298401 4.769241 7.418439 1.285762 8.672029 12 O 2.329422 4.296428 7.143082 1.238713 8.443088 13 H 2.839687 2.153780 3.369201 4.129791 4.459190 14 H 3.957453 2.150431 3.370211 4.940520 4.444388 15 H 5.066678 3.399963 2.144514 6.435458 2.624120 16 H 5.778254 3.404883 2.136305 6.995193 2.583075 17 H 2.051182 2.108772 4.821718 2.656491 6.099985 18 H 1.041750 2.689647 5.051428 2.088589 6.268066 19 H 6.856678 4.669998 1.926141 8.257434 0.928995 20 H 3.144074 5.611170 8.310254 1.909098 9.573210 11 12 13 14 15 11 O 0.000000 12 O 2.180414 0.000000 13 H 4.654535 5.035299 0.000000 14 H 6.110989 5.000005 4.276331 0.000000 15 H 6.995138 7.273750 2.401790 4.902510 0.000000 16 H 8.049424 7.262184 4.902765 2.417399 4.263001 17 H 3.919783 2.594776 3.693527 2.507733 5.441226 18 H 2.464980 3.220688 2.357680 4.475816 4.584149 19 H 8.982141 8.936809 4.561702 5.254116 2.372871 20 H 0.928732 2.348452 5.553997 6.822087 7.910458 16 17 18 19 20 16 H 0.000000 17 H 4.729208 0.000000 18 H 5.966038 2.964813 0.000000 19 H 3.508507 6.702921 6.538877 0.000000 20 H 8.858892 4.539906 3.392159 9.897622 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916065 -0.977637 0.318431 2 6 0 -1.260056 1.371697 -0.124563 3 6 0 -2.292526 -1.201993 0.227009 4 6 0 -2.640334 1.159908 -0.217288 5 6 0 1.039444 0.558207 0.185267 6 6 0 2.016180 -0.316744 -0.141836 7 6 0 -0.361113 0.308685 0.126722 8 6 0 -3.168146 -0.131960 -0.048101 9 6 0 3.397545 -0.070751 -0.050401 10 8 0 -4.451382 -0.318735 -0.144376 11 8 0 4.188264 -1.024908 -0.393229 12 8 0 3.873327 1.001887 0.346448 13 1 0 -0.303581 -1.803070 0.546182 14 1 0 -0.902095 2.353665 -0.260255 15 1 0 -2.669494 -2.175927 0.367210 16 1 0 -3.283577 1.969129 -0.416748 17 1 0 1.332969 1.507775 0.499803 18 1 0 1.736290 -1.253834 -0.500681 19 1 0 -4.785263 -1.178220 -0.031064 20 1 0 5.103508 -0.881950 -0.326635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5725594 0.3563704 0.3280391 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 622.0883057728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.411278695 A.U. after 13 cycles Convg = 0.5916D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.061910036 RMS 0.015397006 Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01864 0.01905 0.01927 0.01955 0.01965 Eigenvalues --- 0.01978 0.01996 0.02008 0.02150 0.02291 Eigenvalues --- 0.02469 0.02683 0.02734 0.02783 0.03087 Eigenvalues --- 0.03615 0.03964 0.15620 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.21924 0.21999 0.22000 0.22956 0.24003 Eigenvalues --- 0.24830 0.25000 0.25000 0.25497 0.40031 Eigenvalues --- 0.40101 0.43122 0.43515 0.43732 0.43893 Eigenvalues --- 0.43956 0.44293 0.44464 0.44679 0.46334 Eigenvalues --- 0.48436 0.50001 0.54173 0.55881 0.74638 Eigenvalues --- 0.76841 0.79969 0.88962 0.984971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.80213 -0.80213 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.06939928 RMS(Int)= 0.00483126 Iteration 2 RMS(Cart)= 0.00752349 RMS(Int)= 0.00010118 Iteration 3 RMS(Cart)= 0.00009493 RMS(Int)= 0.00006131 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64112 -0.00734 -0.01124 -0.00522 -0.01646 2.62466 R2 2.67204 -0.00488 -0.00630 -0.00638 -0.01268 2.65936 R3 1.98947 0.02522 0.04335 0.00981 0.05316 2.04263 R4 2.64469 -0.00881 -0.01337 -0.00703 -0.02040 2.62428 R5 2.67330 -0.00437 -0.00513 -0.00690 -0.01202 2.66128 R6 1.99168 0.02471 0.04222 0.01045 0.05267 2.04435 R7 2.66402 -0.00133 0.00436 -0.01361 -0.00926 2.65477 R8 1.99123 0.02565 0.04383 0.01059 0.05441 2.04564 R9 2.65648 -0.00391 -0.00281 -0.00930 -0.01211 2.64437 R10 1.98950 0.02466 0.04247 0.00951 0.05198 2.04148 R11 2.55396 -0.00080 0.00562 -0.01241 -0.00679 2.54717 R12 2.69062 0.02603 0.04032 0.01607 0.05639 2.74701 R13 1.97001 0.03693 0.06543 0.00406 0.06949 2.03950 R14 2.65710 0.04419 0.07231 0.00763 0.07994 2.73703 R15 1.96862 0.03680 0.06608 0.00211 0.06818 2.03681 R16 2.45726 0.05130 0.06477 0.00850 0.07327 2.53054 R17 2.42974 0.06191 0.08155 -0.00382 0.07774 2.50747 R18 2.34083 -0.00526 0.02217 -0.04106 -0.01889 2.32194 R19 1.75555 0.04172 0.06824 -0.01354 0.05470 1.81024 R20 1.75505 0.04391 0.06913 -0.01032 0.05881 1.81386 A1 2.12198 -0.00111 -0.00129 -0.00392 -0.00529 2.11669 A2 2.05021 0.00422 0.00633 0.01835 0.02462 2.07483 A3 2.11094 -0.00311 -0.00504 -0.01460 -0.01968 2.09126 A4 2.12325 0.00160 0.00386 0.00012 0.00397 2.12722 A5 2.05719 0.00180 0.00170 0.01320 0.01490 2.07209 A6 2.10268 -0.00340 -0.00556 -0.01333 -0.01889 2.08378 A7 2.09745 0.00086 0.00306 -0.00218 0.00085 2.09830 A8 2.08519 0.00090 0.00016 0.00848 0.00863 2.09382 A9 2.10055 -0.00176 -0.00322 -0.00631 -0.00954 2.09101 A10 2.09602 -0.00075 0.00016 -0.00639 -0.00625 2.08976 A11 2.09304 0.00245 0.00266 0.01440 0.01704 2.11008 A12 2.09413 -0.00170 -0.00282 -0.00798 -0.01082 2.08331 A13 2.19876 -0.00019 -0.00047 -0.00003 -0.00050 2.19825 A14 2.04792 -0.00142 -0.00286 -0.00392 -0.00679 2.04114 A15 2.03644 0.00162 0.00334 0.00394 0.00728 2.04372 A16 2.19076 -0.01521 -0.02093 -0.05198 -0.07291 2.11785 A17 2.06185 0.00849 0.00911 0.04060 0.04971 2.11155 A18 2.03055 0.00671 0.01181 0.01135 0.02316 2.05371 A19 2.04685 0.00025 -0.00063 0.00359 0.00295 2.04979 A20 2.14113 0.00078 0.00195 -0.00035 0.00161 2.14274 A21 2.09519 -0.00103 -0.00132 -0.00324 -0.00456 2.09063 A22 2.08038 -0.00085 -0.00516 0.00905 0.00386 2.08424 A23 2.11575 0.00851 0.01501 0.01487 0.02987 2.14562 A24 2.08705 -0.00766 -0.00985 -0.02394 -0.03381 2.05324 A25 2.04542 -0.02222 -0.03622 -0.04748 -0.08376 1.96166 A26 2.15277 0.00483 -0.00369 0.04304 0.03928 2.19205 A27 2.08497 0.01739 0.03992 0.00458 0.04443 2.12940 A28 2.06978 -0.02177 -0.02423 -0.13493 -0.15917 1.91061 A29 2.06315 -0.03195 -0.04197 -0.17307 -0.21503 1.84811 D1 -0.01191 0.00042 0.00074 0.01664 0.01742 0.00551 D2 3.13182 0.00062 0.00107 0.02534 0.02655 -3.12481 D3 3.11898 -0.00008 -0.00017 -0.00161 -0.00202 3.11697 D4 -0.02047 0.00013 0.00016 0.00709 0.00711 -0.01336 D5 0.03080 -0.00032 -0.00051 -0.01485 -0.01535 0.01545 D6 -3.11677 -0.00036 -0.00059 -0.01528 -0.01585 -3.13262 D7 -3.09972 0.00014 0.00037 0.00383 0.00400 -3.09573 D8 0.03589 0.00011 0.00029 0.00340 0.00350 0.03939 D9 0.00984 0.00029 0.00058 0.01074 0.01138 0.02122 D10 -3.12873 0.00004 0.00015 -0.00098 -0.00083 -3.12956 D11 3.13836 0.00017 0.00029 0.00944 0.00972 -3.13510 D12 -0.00021 -0.00008 -0.00014 -0.00227 -0.00249 -0.00270 D13 -0.02979 -0.00007 -0.00023 0.00111 0.00080 -0.02899 D14 3.11762 -0.00004 -0.00016 0.00151 0.00125 3.11887 D15 3.12521 0.00001 0.00001 0.00224 0.00222 3.12743 D16 -0.01057 0.00004 0.00008 0.00264 0.00267 -0.00790 D17 -0.00916 -0.00015 -0.00031 -0.00432 -0.00472 -0.01388 D18 3.13539 0.00015 0.00021 0.00576 0.00610 3.14149 D19 3.13027 -0.00035 -0.00064 -0.01307 -0.01381 3.11646 D20 -0.00836 -0.00005 -0.00011 -0.00299 -0.00300 -0.01136 D21 0.01017 -0.00020 -0.00033 -0.00910 -0.00942 0.00075 D22 -3.13433 -0.00046 -0.00081 -0.01894 -0.01956 3.12929 D23 -3.13445 0.00007 0.00011 0.00267 0.00265 -3.13180 D24 0.00424 -0.00020 -0.00037 -0.00718 -0.00749 -0.00326 D25 -3.11378 -0.00037 -0.00052 -0.01289 -0.01342 -3.12720 D26 0.03692 -0.00021 -0.00021 -0.00904 -0.00924 0.02769 D27 0.04051 -0.00035 -0.00048 -0.01190 -0.01240 0.02811 D28 -3.09198 -0.00018 -0.00017 -0.00806 -0.00821 -3.10019 D29 0.52420 -0.00220 -0.00385 -0.08391 -0.08777 0.43643 D30 -2.62353 -0.00223 -0.00393 -0.08433 -0.08825 -2.71178 D31 -2.63001 -0.00224 -0.00394 -0.08494 -0.08889 -2.71890 D32 0.50544 -0.00227 -0.00402 -0.08536 -0.08937 0.41607 D33 3.13029 0.00062 0.00121 0.01485 0.01603 -3.13686 D34 -0.00328 -0.00022 -0.00043 -0.00452 -0.00497 -0.00825 D35 -0.02027 0.00047 0.00090 0.01121 0.01212 -0.00815 D36 3.12935 -0.00037 -0.00074 -0.00816 -0.00888 3.12046 D37 -0.00414 -0.00010 -0.00018 -0.00389 -0.00406 -0.00821 D38 3.14042 0.00019 0.00034 0.00618 0.00651 -3.13626 D39 -3.12638 -0.00068 -0.00113 -0.01613 -0.01727 3.13954 D40 0.00752 0.00008 0.00021 0.00265 0.00287 0.01039 Item Value Threshold Converged? Maximum Force 0.061910 0.002500 NO RMS Force 0.015397 0.001667 NO Maximum Displacement 0.272639 0.010000 NO RMS Displacement 0.071557 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.406349 0.000000 3 C 1.388908 2.778213 0.000000 4 C 2.791430 1.388711 2.421347 0.000000 5 C 2.511584 2.475923 3.781956 3.762776 0.000000 6 C 3.048083 3.712091 4.420972 4.907200 1.347905 7 C 1.407274 1.408288 2.437019 2.444917 1.453653 8 C 2.422191 2.411296 1.404841 1.399340 4.279911 9 C 4.477427 4.887226 5.856996 6.179437 2.438380 10 O 3.663526 3.614253 2.410888 2.343091 5.617548 11 O 5.191211 5.988008 6.553253 7.204928 3.564299 12 O 5.233118 5.153733 6.583324 6.522553 2.868754 13 H 1.080911 3.392809 2.132504 3.871936 2.746712 14 H 3.391038 1.081823 3.859972 2.131380 2.680386 15 H 2.145435 3.860538 1.082505 3.402258 4.654621 16 H 3.871709 2.153224 3.398201 1.080305 4.628289 17 H 3.424129 2.695124 4.585837 4.072765 1.079255 18 H 2.824473 4.098401 4.136998 5.098448 2.115263 19 H 3.815352 4.297330 2.437874 3.149060 6.039273 20 H 6.080728 6.706754 7.454998 7.977271 4.262911 6 7 8 9 10 6 C 0.000000 7 C 2.496122 0.000000 8 C 5.200762 2.826737 0.000000 9 C 1.448376 3.815290 6.596828 0.000000 10 O 6.525691 4.164981 1.339102 7.930498 0.000000 11 O 2.307127 4.802775 7.455520 1.326897 8.761681 12 O 2.383116 4.322008 7.147094 1.228716 8.483432 13 H 2.806719 2.159091 3.394260 4.169194 4.537828 14 H 3.975722 2.156165 3.384637 4.912011 4.472437 15 H 5.098088 3.414460 2.158060 6.523797 2.677371 16 H 5.833949 3.424562 2.146579 7.032584 2.562075 17 H 2.073687 2.169586 4.854227 2.605153 6.160555 18 H 1.077832 2.767890 5.120453 2.170102 6.386948 19 H 6.809776 4.598349 1.888380 8.243999 0.957939 20 H 3.115139 5.592220 8.312057 1.838303 9.631096 11 12 13 14 15 11 O 0.000000 12 O 2.235758 0.000000 13 H 4.655530 5.087516 0.000000 14 H 6.117888 4.931839 4.295327 0.000000 15 H 7.065866 7.352036 2.451714 4.942247 0.000000 16 H 8.113374 7.257871 4.952132 2.463444 4.291905 17 H 3.901821 2.534809 3.758220 2.476763 5.527480 18 H 2.469473 3.303598 2.305148 4.577415 4.632325 19 H 8.968088 8.899220 4.519595 5.240543 2.290122 20 H 0.959854 2.244075 5.574085 6.723372 7.995041 16 17 18 19 20 16 H 0.000000 17 H 4.765065 0.000000 18 H 6.098062 3.045799 0.000000 19 H 3.500250 6.692162 6.534383 0.000000 20 H 8.844489 4.405831 3.412003 9.870567 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934814 -1.007581 0.256676 2 6 0 -1.261833 1.348484 -0.107376 3 6 0 -2.307670 -1.207907 0.191878 4 6 0 -2.635285 1.160574 -0.190072 5 6 0 1.056740 0.518996 0.150237 6 6 0 2.023519 -0.379469 -0.123530 7 6 0 -0.375216 0.274020 0.099290 8 6 0 -3.170300 -0.123823 -0.040955 9 6 0 3.425855 -0.031213 -0.023721 10 8 0 -4.500976 -0.254867 -0.113908 11 8 0 4.222123 -1.045137 -0.337681 12 8 0 3.868400 1.069200 0.297197 13 1 0 -0.292865 -1.853172 0.459768 14 1 0 -0.866372 2.349225 -0.219042 15 1 0 -2.716457 -2.200497 0.331440 16 1 0 -3.300129 1.994940 -0.359995 17 1 0 1.375953 1.513978 0.420248 18 1 0 1.777608 -1.381011 -0.436842 19 1 0 -4.738366 -1.174902 0.007865 20 1 0 5.118276 -0.714622 -0.242860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5754705 0.3531414 0.3241867 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 618.3853298889 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.438469572 A.U. after 13 cycles Convg = 0.7773D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027825633 RMS 0.004858157 Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01864 0.01907 0.01931 0.01955 0.01965 Eigenvalues --- 0.01978 0.01996 0.02009 0.02103 0.02291 Eigenvalues --- 0.02466 0.02683 0.02735 0.02782 0.03091 Eigenvalues --- 0.03615 0.03964 0.15777 0.15994 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16011 0.16955 Eigenvalues --- 0.21615 0.22000 0.22111 0.22958 0.23983 Eigenvalues --- 0.24773 0.24999 0.25012 0.26269 0.40021 Eigenvalues --- 0.40048 0.42659 0.43143 0.43732 0.43893 Eigenvalues --- 0.43947 0.44034 0.44379 0.44822 0.45815 Eigenvalues --- 0.48226 0.48739 0.52220 0.55719 0.68096 Eigenvalues --- 0.76859 0.79977 0.88203 0.987061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.97235 0.26768 -0.24003 Cosine: 0.998 > 0.840 Length: 0.789 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.04100793 RMS(Int)= 0.00078199 Iteration 2 RMS(Cart)= 0.00135417 RMS(Int)= 0.00003311 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00003310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003310 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62466 0.00021 -0.00314 0.00262 -0.00053 2.62413 R2 2.65936 0.00031 -0.00167 0.00139 -0.00027 2.65909 R3 2.04263 0.00358 0.01241 -0.00278 0.00963 2.05225 R4 2.62428 -0.00021 -0.00372 0.00223 -0.00149 2.62280 R5 2.66128 0.00035 -0.00131 0.00117 -0.00014 2.66114 R6 2.04435 0.00378 0.01206 -0.00189 0.01017 2.05451 R7 2.65477 -0.00097 0.00165 -0.00586 -0.00421 2.65055 R8 2.04564 0.00436 0.01252 -0.00106 0.01146 2.05710 R9 2.64437 0.00187 -0.00056 0.00328 0.00271 2.64708 R10 2.04148 0.00347 0.01216 -0.00283 0.00932 2.05080 R11 2.54717 0.00100 0.00199 -0.00188 0.00011 2.54728 R12 2.74701 0.00467 0.01135 0.00138 0.01273 2.75974 R13 2.03950 0.00707 0.01902 -0.00292 0.01610 2.05560 R14 2.73703 0.01541 0.02093 0.01044 0.03137 2.76841 R15 2.03681 0.00588 0.01927 -0.00585 0.01342 2.05022 R16 2.53054 0.02004 0.01871 0.01144 0.03015 2.56068 R17 2.50747 0.02783 0.02396 0.01197 0.03593 2.54340 R18 2.32194 -0.00891 0.00762 -0.02101 -0.01339 2.30855 R19 1.81024 0.01224 0.02033 -0.00195 0.01839 1.82863 R20 1.81386 0.01541 0.02050 0.00240 0.02290 1.83676 A1 2.11669 0.00006 -0.00027 0.00003 -0.00025 2.11644 A2 2.07483 0.00035 0.00134 0.00216 0.00349 2.07833 A3 2.09126 -0.00041 -0.00107 -0.00194 -0.00302 2.08824 A4 2.12722 -0.00062 0.00113 -0.00397 -0.00284 2.12438 A5 2.07209 0.00117 0.00013 0.00756 0.00769 2.07978 A6 2.08378 -0.00055 -0.00126 -0.00356 -0.00482 2.07897 A7 2.09830 -0.00011 0.00096 -0.00251 -0.00156 2.09673 A8 2.09382 0.00011 -0.00019 0.00194 0.00176 2.09558 A9 2.09101 -0.00000 -0.00077 0.00055 -0.00021 2.09080 A10 2.08976 0.00012 0.00022 -0.00032 -0.00010 2.08967 A11 2.11008 0.00075 0.00038 0.00557 0.00595 2.11602 A12 2.08331 -0.00087 -0.00060 -0.00522 -0.00582 2.07749 A13 2.19825 0.00268 -0.00014 0.01204 0.01190 2.21016 A14 2.04114 -0.00136 -0.00073 -0.00513 -0.00586 2.03527 A15 2.04372 -0.00132 0.00087 -0.00694 -0.00608 2.03764 A16 2.11785 -0.00237 -0.00468 -0.01041 -0.01509 2.10276 A17 2.11155 0.00278 0.00154 0.01822 0.01976 2.13131 A18 2.05371 -0.00041 0.00314 -0.00783 -0.00469 2.04901 A19 2.04979 0.00045 -0.00028 0.00284 0.00256 2.05235 A20 2.14274 0.00035 0.00058 0.00041 0.00099 2.14372 A21 2.09063 -0.00080 -0.00030 -0.00324 -0.00354 2.08710 A22 2.08424 0.00010 -0.00176 0.00403 0.00226 2.08651 A23 2.14562 -0.00091 0.00398 -0.00696 -0.00298 2.14265 A24 2.05324 0.00082 -0.00222 0.00298 0.00076 2.05400 A25 1.96166 0.00060 -0.00928 0.00867 -0.00068 1.96098 A26 2.19205 0.00090 -0.00227 0.01266 0.01032 2.20237 A27 2.12940 -0.00150 0.01155 -0.02108 -0.00960 2.11980 A28 1.91061 0.00210 -0.00336 0.00240 -0.00095 1.90966 A29 1.84811 0.00178 -0.00749 0.00362 -0.00387 1.84425 D1 0.00551 -0.00016 -0.00025 -0.00754 -0.00779 -0.00227 D2 -3.12481 -0.00013 -0.00039 -0.00555 -0.00593 -3.13075 D3 3.11697 0.00003 0.00000 0.00206 0.00206 3.11903 D4 -0.01336 0.00006 -0.00014 0.00405 0.00391 -0.00945 D5 0.01545 0.00011 0.00026 0.00434 0.00460 0.02005 D6 -3.13262 0.00012 0.00025 0.00525 0.00550 -3.12712 D7 -3.09573 -0.00010 0.00001 -0.00542 -0.00541 -3.10114 D8 0.03939 -0.00008 -0.00001 -0.00451 -0.00451 0.03488 D9 0.02122 -0.00010 -0.00013 -0.00539 -0.00551 0.01571 D10 -3.12956 -0.00002 0.00007 -0.00121 -0.00112 -3.13068 D11 -3.13510 -0.00007 -0.00018 -0.00257 -0.00273 -3.13784 D12 -0.00270 0.00002 0.00002 0.00161 0.00165 -0.00105 D13 -0.02899 0.00003 -0.00010 0.00219 0.00210 -0.02689 D14 3.11887 0.00001 -0.00009 0.00130 0.00121 3.12008 D15 3.12743 -0.00002 -0.00006 -0.00074 -0.00077 3.12665 D16 -0.00790 -0.00004 -0.00005 -0.00163 -0.00166 -0.00956 D17 -0.01388 0.00009 0.00003 0.00425 0.00428 -0.00960 D18 3.14149 -0.00003 -0.00010 0.00009 0.00002 3.14151 D19 3.11646 0.00006 0.00018 0.00227 0.00245 3.11891 D20 -0.01136 -0.00005 0.00005 -0.00188 -0.00181 -0.01317 D21 0.00075 0.00004 0.00015 0.00209 0.00224 0.00299 D22 3.12929 0.00013 0.00028 0.00595 0.00626 3.13555 D23 -3.13180 -0.00006 -0.00004 -0.00208 -0.00211 -3.13391 D24 -0.00326 0.00004 0.00009 0.00178 0.00191 -0.00135 D25 -3.12720 -0.00016 0.00020 -0.00649 -0.00630 -3.13350 D26 0.02769 -0.00008 0.00019 -0.00427 -0.00407 0.02362 D27 0.02811 -0.00009 0.00019 -0.00361 -0.00343 0.02468 D28 -3.10019 -0.00001 0.00017 -0.00138 -0.00120 -3.10139 D29 0.43643 -0.00139 0.00119 -0.06522 -0.06403 0.37240 D30 -2.71178 -0.00138 0.00118 -0.06427 -0.06309 -2.77487 D31 -2.71890 -0.00146 0.00120 -0.06810 -0.06690 -2.78580 D32 0.41607 -0.00145 0.00119 -0.06714 -0.06596 0.35012 D33 -3.13686 -0.00025 -0.00006 -0.00772 -0.00786 3.13846 D34 -0.00825 0.00043 -0.00000 0.01407 0.01414 0.00588 D35 -0.00815 -0.00030 -0.00005 -0.00968 -0.00979 -0.01794 D36 3.12046 0.00038 0.00001 0.01211 0.01220 3.13267 D37 -0.00821 0.00001 0.00005 0.00107 0.00112 -0.00709 D38 -3.13626 -0.00009 -0.00007 -0.00302 -0.00308 -3.13934 D39 3.13954 0.00018 0.00012 0.00646 0.00642 -3.13723 D40 0.01039 -0.00049 -0.00001 -0.01470 -0.01456 -0.00416 Item Value Threshold Converged? Maximum Force 0.027826 0.002500 NO RMS Force 0.004858 0.001667 NO Maximum Displacement 0.150633 0.010000 NO RMS Displacement 0.041350 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408031 0.000000 3 C 1.388629 2.780790 0.000000 4 C 2.790609 1.387925 2.422256 0.000000 5 C 2.518078 2.479172 3.788296 3.765376 0.000000 6 C 3.057975 3.728814 4.433635 4.924590 1.347961 7 C 1.407129 1.408214 2.436477 2.442237 1.460390 8 C 2.418924 2.411792 1.402611 1.400776 4.282919 9 C 4.507091 4.897214 5.886814 6.193407 2.442631 10 O 3.674769 3.629834 2.420884 2.358420 5.636526 11 O 5.240829 6.030077 6.607489 7.253429 3.587462 12 O 5.258348 5.149244 6.605128 6.519508 2.875360 13 H 1.086005 3.397735 2.138596 3.876335 2.750892 14 H 3.395418 1.087203 3.867977 2.139844 2.677406 15 H 2.151278 3.869230 1.088572 3.408623 4.667060 16 H 3.875753 2.160179 3.400683 1.085238 4.638481 17 H 3.442983 2.684276 4.600701 4.064134 1.087777 18 H 2.850828 4.151394 4.171245 5.154527 2.132839 19 H 3.828364 4.318481 2.450383 3.170656 6.061563 20 H 6.138637 6.745339 7.516262 8.022597 4.290297 6 7 8 9 10 6 C 0.000000 7 C 2.509769 0.000000 8 C 5.215222 2.823050 0.000000 9 C 1.464978 3.834386 6.618209 0.000000 10 O 6.556322 4.177287 1.355055 7.968562 0.000000 11 O 2.336141 4.845844 7.507987 1.345910 8.832154 12 O 2.398302 4.334679 7.154899 1.221632 8.506578 13 H 2.803060 2.161307 3.397334 4.198715 4.554294 14 H 3.987575 2.157544 3.393379 4.905853 4.496333 15 H 5.113391 3.420358 2.160934 6.562802 2.683959 16 H 5.860480 3.429405 2.148337 7.051189 2.569298 17 H 2.076996 2.178520 4.856178 2.594718 6.177696 18 H 1.084931 2.807653 5.167416 2.187719 6.449678 19 H 6.840247 4.614128 1.909009 8.287573 0.967668 20 H 3.152346 5.637971 8.366189 1.860852 9.703362 11 12 13 14 15 11 O 0.000000 12 O 2.240506 0.000000 13 H 4.694967 5.119816 0.000000 14 H 6.146649 4.906876 4.300699 0.000000 15 H 7.125583 7.385731 2.461876 4.956382 0.000000 16 H 8.169349 7.256428 4.961389 2.480615 4.297811 17 H 3.912096 2.526146 3.784287 2.444026 5.553046 18 H 2.492218 3.318342 2.292340 4.628247 4.660202 19 H 9.040466 8.931059 4.536042 5.270264 2.293806 20 H 0.971973 2.248402 5.628756 6.743863 8.065672 16 17 18 19 20 16 H 0.000000 17 H 4.758928 0.000000 18 H 6.165676 3.064951 0.000000 19 H 3.516390 6.718218 6.590636 0.000000 20 H 8.894654 4.415222 3.445726 9.948039 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948244 -1.018950 0.222489 2 6 0 -1.263657 1.347724 -0.090531 3 6 0 -2.322238 -1.211133 0.163341 4 6 0 -2.638256 1.168637 -0.159384 5 6 0 1.056680 0.501333 0.123831 6 6 0 2.028551 -0.403001 -0.109931 7 6 0 -0.383522 0.262515 0.084826 8 6 0 -3.178312 -0.117763 -0.034131 9 6 0 3.439120 -0.016891 -0.024056 10 8 0 -4.525837 -0.244060 -0.100473 11 8 0 4.268018 -1.044992 -0.283689 12 8 0 3.867541 1.092280 0.256266 13 1 0 -0.302643 -1.874574 0.397169 14 1 0 -0.854647 2.350583 -0.185372 15 1 0 -2.738896 -2.209737 0.282397 16 1 0 -3.308796 2.009467 -0.304722 17 1 0 1.378846 1.515299 0.350417 18 1 0 1.807649 -1.430282 -0.380066 19 1 0 -4.767007 -1.175638 0.001416 20 1 0 5.166987 -0.685776 -0.196798 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5850578 0.3501296 0.3209694 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 616.1968139423 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.440947973 A.U. after 13 cycles Convg = 0.3181D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011818994 RMS 0.001634371 Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.57D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01797 0.01866 0.01907 0.01931 0.01956 Eigenvalues --- 0.01966 0.01978 0.01996 0.02009 0.02290 Eigenvalues --- 0.02467 0.02683 0.02736 0.02782 0.03148 Eigenvalues --- 0.03615 0.03964 0.15518 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16005 0.16038 0.17036 Eigenvalues --- 0.21149 0.22010 0.22154 0.22963 0.23860 Eigenvalues --- 0.24727 0.24999 0.25073 0.26806 0.39987 Eigenvalues --- 0.40049 0.43092 0.43463 0.43732 0.43897 Eigenvalues --- 0.43959 0.44349 0.44640 0.44975 0.46665 Eigenvalues --- 0.48202 0.49356 0.51568 0.55956 0.65553 Eigenvalues --- 0.76861 0.80140 0.87402 0.987141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.22652 -0.19056 -0.00371 -0.03225 Cosine: 0.999 > 0.710 Length: 0.842 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.03858511 RMS(Int)= 0.00082679 Iteration 2 RMS(Cart)= 0.00112942 RMS(Int)= 0.00002737 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00002736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002736 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62413 0.00028 -0.00119 0.00149 0.00029 2.62442 R2 2.65909 0.00011 -0.00079 0.00070 -0.00008 2.65900 R3 2.05225 0.00000 0.00596 -0.00385 0.00210 2.05435 R4 2.62280 0.00011 -0.00165 0.00123 -0.00042 2.62238 R5 2.66114 0.00050 -0.00068 0.00170 0.00101 2.66215 R6 2.05451 -0.00001 0.00601 -0.00387 0.00215 2.05666 R7 2.65055 0.00001 -0.00110 -0.00022 -0.00131 2.64924 R8 2.05710 0.00011 0.00644 -0.00377 0.00267 2.05977 R9 2.64708 -0.00032 0.00006 -0.00123 -0.00117 2.64591 R10 2.05080 0.00002 0.00581 -0.00371 0.00210 2.05290 R11 2.54728 -0.00035 0.00002 -0.00140 -0.00137 2.54590 R12 2.75974 -0.00025 0.00664 -0.00436 0.00228 2.76202 R13 2.05560 0.00112 0.00896 -0.00313 0.00583 2.06143 R14 2.76841 0.00376 0.01309 0.00090 0.01399 2.78240 R15 2.05022 0.00050 0.00833 -0.00446 0.00388 2.05410 R16 2.56068 0.00593 0.01225 0.00285 0.01510 2.57578 R17 2.54340 0.01182 0.01444 0.00822 0.02266 2.56606 R18 2.30855 -0.00235 -0.00276 -0.00350 -0.00625 2.30230 R19 1.82863 0.00237 0.00907 -0.00177 0.00730 1.83593 R20 1.83676 0.00298 0.01027 -0.00125 0.00903 1.84579 A1 2.11644 -0.00025 -0.00030 -0.00105 -0.00136 2.11509 A2 2.07833 0.00000 0.00195 -0.00133 0.00061 2.07894 A3 2.08824 0.00025 -0.00161 0.00237 0.00076 2.08899 A4 2.12438 -0.00009 -0.00033 -0.00043 -0.00077 2.12362 A5 2.07978 0.00012 0.00235 -0.00012 0.00223 2.08201 A6 2.07897 -0.00004 -0.00201 0.00056 -0.00145 2.07752 A7 2.09673 -0.00022 -0.00019 -0.00145 -0.00165 2.09509 A8 2.09558 -0.00002 0.00071 -0.00047 0.00025 2.09582 A9 2.09080 0.00024 -0.00053 0.00195 0.00142 2.09222 A10 2.08967 -0.00033 -0.00024 -0.00195 -0.00220 2.08747 A11 2.11602 0.00036 0.00207 0.00168 0.00375 2.11977 A12 2.07749 -0.00004 -0.00183 0.00027 -0.00155 2.07593 A13 2.21016 0.00154 0.00266 0.00725 0.00990 2.22006 A14 2.03527 -0.00065 -0.00170 -0.00231 -0.00400 2.03127 A15 2.03764 -0.00088 -0.00097 -0.00491 -0.00588 2.03176 A16 2.10276 -0.00079 -0.00694 -0.00131 -0.00825 2.09451 A17 2.13131 0.00128 0.00665 0.00665 0.01331 2.14461 A18 2.04901 -0.00049 0.00028 -0.00531 -0.00504 2.04398 A19 2.05235 0.00024 0.00066 0.00138 0.00203 2.05439 A20 2.14372 0.00041 0.00036 0.00150 0.00186 2.14559 A21 2.08710 -0.00065 -0.00102 -0.00287 -0.00389 2.08321 A22 2.08651 0.00065 0.00043 0.00357 0.00400 2.09051 A23 2.14265 -0.00014 0.00105 -0.00168 -0.00064 2.14201 A24 2.05400 -0.00050 -0.00147 -0.00189 -0.00336 2.05063 A25 1.96098 -0.00230 -0.00472 -0.00798 -0.01284 1.94814 A26 2.20237 -0.00036 0.00359 -0.00134 0.00212 2.20450 A27 2.11980 0.00267 0.00114 0.00958 0.01058 2.13038 A28 1.90966 0.00022 -0.00698 0.00269 -0.00429 1.90537 A29 1.84425 0.00008 -0.01041 0.00402 -0.00639 1.83785 D1 -0.00227 0.00004 -0.00111 0.00275 0.00165 -0.00063 D2 -3.13075 0.00000 -0.00034 0.00032 -0.00002 -3.13076 D3 3.11903 0.00003 0.00039 0.00198 0.00236 3.12139 D4 -0.00945 -0.00000 0.00115 -0.00045 0.00070 -0.00875 D5 0.02005 -0.00006 0.00047 -0.00410 -0.00363 0.01642 D6 -3.12712 -0.00004 0.00065 -0.00270 -0.00204 -3.12916 D7 -3.10114 -0.00005 -0.00107 -0.00328 -0.00435 -3.10548 D8 0.03488 -0.00003 -0.00088 -0.00187 -0.00276 0.03213 D9 0.01571 -0.00002 -0.00081 -0.00089 -0.00170 0.01402 D10 -3.13068 -0.00003 -0.00028 -0.00186 -0.00213 -3.13282 D11 -3.13784 -0.00000 -0.00026 0.00018 -0.00007 -3.13791 D12 -0.00105 -0.00001 0.00028 -0.00079 -0.00051 -0.00156 D13 -0.02689 0.00005 0.00049 0.00316 0.00365 -0.02324 D14 3.12008 0.00002 0.00031 0.00179 0.00210 3.12219 D15 3.12665 0.00003 -0.00010 0.00210 0.00201 3.12866 D16 -0.00956 0.00001 -0.00028 0.00073 0.00046 -0.00910 D17 -0.00960 -0.00000 0.00079 -0.00034 0.00045 -0.00915 D18 3.14151 -0.00000 0.00023 -0.00024 -0.00000 3.14150 D19 3.11891 0.00003 0.00003 0.00207 0.00210 3.12101 D20 -0.01317 0.00003 -0.00052 0.00216 0.00165 -0.01152 D21 0.00299 -0.00001 0.00016 -0.00059 -0.00043 0.00256 D22 3.13555 -0.00001 0.00068 -0.00068 0.00001 3.13555 D23 -3.13391 0.00000 -0.00038 0.00035 -0.00002 -3.13393 D24 -0.00135 0.00000 0.00015 0.00026 0.00042 -0.00093 D25 -3.13350 0.00000 -0.00193 0.00113 -0.00080 -3.13430 D26 0.02362 -0.00003 -0.00126 -0.00080 -0.00206 0.02155 D27 0.02468 -0.00004 -0.00124 -0.00107 -0.00232 0.02236 D28 -3.10139 -0.00007 -0.00058 -0.00301 -0.00358 -3.10497 D29 0.37240 -0.00116 -0.01783 -0.05598 -0.07381 0.29859 D30 -2.77487 -0.00114 -0.01763 -0.05454 -0.07217 -2.84704 D31 -2.78580 -0.00112 -0.01852 -0.05375 -0.07227 -2.85807 D32 0.35012 -0.00110 -0.01833 -0.05231 -0.07064 0.27948 D33 3.13846 0.00041 -0.00115 0.01643 0.01524 -3.12948 D34 0.00588 -0.00039 0.00300 -0.01647 -0.01343 -0.00755 D35 -0.01794 0.00045 -0.00174 0.01838 0.01660 -0.00134 D36 3.13267 -0.00035 0.00241 -0.01452 -0.01208 3.12059 D37 -0.00709 -0.00000 0.00010 -0.00010 -0.00000 -0.00709 D38 -3.13934 -0.00001 -0.00045 -0.00003 -0.00048 -3.13982 D39 -3.13723 -0.00042 0.00078 -0.01635 -0.01563 3.13032 D40 -0.00416 0.00033 -0.00318 0.01471 0.01159 0.00743 Item Value Threshold Converged? Maximum Force 0.011819 0.002500 NO RMS Force 0.001634 0.001667 YES Maximum Displacement 0.147185 0.010000 NO RMS Displacement 0.038866 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.409933 0.000000 3 C 1.388784 2.781922 0.000000 4 C 2.792549 1.387703 2.423936 0.000000 5 C 2.520381 2.477869 3.789770 3.764469 0.000000 6 C 3.061396 3.739355 4.440820 4.936981 1.347234 7 C 1.407084 1.408749 2.435641 2.441991 1.461598 8 C 2.417307 2.409524 1.401915 1.400155 4.280190 9 C 4.520927 4.898579 5.901692 6.198448 2.442740 10 O 3.680937 3.634024 2.426830 2.362280 5.641663 11 O 5.255132 6.044321 6.626437 7.272151 3.592169 12 O 5.269812 5.131983 6.612945 6.504263 2.873501 13 H 1.087118 3.400664 2.140029 3.879433 2.754885 14 H 3.397376 1.088338 3.870252 2.141954 2.673044 15 H 2.152739 3.871796 1.089985 3.411398 4.670688 16 H 3.878750 2.163139 3.401958 1.086348 4.640176 17 H 3.452335 2.666918 4.604827 4.049213 1.090864 18 H 2.863905 4.188994 4.194713 5.196816 2.141604 19 H 3.832321 4.323216 2.454021 3.175822 6.066353 20 H 6.158947 6.756696 7.539606 8.038333 4.298072 6 7 8 9 10 6 C 0.000000 7 C 2.516419 0.000000 8 C 5.223389 2.819200 0.000000 9 C 1.472381 3.841146 6.626274 0.000000 10 O 6.573627 4.181380 1.363046 7.985714 0.000000 11 O 2.342036 4.858443 7.526029 1.357900 8.860687 12 O 2.403452 4.333281 7.148039 1.218323 8.506747 13 H 2.799108 2.162648 3.397293 4.215848 4.561723 14 H 3.995988 2.158057 3.393475 4.898138 4.502352 15 H 5.120329 3.421200 2.162345 6.582288 2.689374 16 H 5.877001 3.431828 2.147729 7.057085 2.568134 17 H 2.076334 2.178229 4.847585 2.585646 6.175488 18 H 1.086983 2.832238 5.201349 2.192752 6.493973 19 H 6.854861 4.617268 1.916101 8.306268 0.971530 20 H 3.161937 5.652460 8.384515 1.870282 9.731779 11 12 13 14 15 11 O 0.000000 12 O 2.254900 0.000000 13 H 4.704705 5.143677 0.000000 14 H 6.155513 4.874795 4.303176 0.000000 15 H 7.146334 7.401769 2.464091 4.960097 0.000000 16 H 8.191675 7.237853 4.965535 2.487127 4.299394 17 H 3.912903 2.514113 3.803275 2.412211 5.562978 18 H 2.485613 3.321289 2.276001 4.665039 4.677140 19 H 9.067747 8.936583 4.540621 5.277243 2.295565 20 H 0.976749 2.264200 5.649839 6.746737 8.093360 16 17 18 19 20 16 H 0.000000 17 H 4.742517 0.000000 18 H 6.214535 3.072081 0.000000 19 H 3.518367 6.720071 6.627850 0.000000 20 H 8.911981 4.417319 3.443937 9.977438 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953124 -1.031320 0.182026 2 6 0 -1.261944 1.345103 -0.072965 3 6 0 -2.328727 -1.215862 0.133245 4 6 0 -2.637795 1.173713 -0.131092 5 6 0 1.056365 0.487803 0.101141 6 6 0 2.034740 -0.419703 -0.083945 7 6 0 -0.385650 0.251383 0.070075 8 6 0 -3.179378 -0.113441 -0.029320 9 6 0 3.446004 -0.006640 -0.008993 10 8 0 -4.536190 -0.231385 -0.084512 11 8 0 4.285333 -1.049684 -0.235886 12 8 0 3.857552 1.119910 0.205070 13 1 0 -0.308474 -1.894494 0.327568 14 1 0 -0.846645 2.348201 -0.149130 15 1 0 -2.749568 -2.216470 0.231959 16 1 0 -3.309841 2.018981 -0.249540 17 1 0 1.375871 1.515159 0.281250 18 1 0 1.835679 -1.465430 -0.303853 19 1 0 -4.778600 -1.168497 -0.001284 20 1 0 5.185076 -0.674399 -0.175372 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5845710 0.3494507 0.3197307 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 615.3504473901 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.441537554 A.U. after 13 cycles Convg = 0.2347D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002973215 RMS 0.000565486 Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.56D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01177 0.01865 0.01907 0.01931 0.01955 Eigenvalues --- 0.01966 0.01978 0.01996 0.02009 0.02288 Eigenvalues --- 0.02467 0.02683 0.02737 0.02782 0.03588 Eigenvalues --- 0.03615 0.03965 0.15688 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16018 0.16067 0.17153 Eigenvalues --- 0.21221 0.22015 0.22209 0.22959 0.23957 Eigenvalues --- 0.24640 0.25013 0.25073 0.27780 0.39990 Eigenvalues --- 0.40059 0.43149 0.43656 0.43732 0.43897 Eigenvalues --- 0.43959 0.44350 0.44647 0.45026 0.46725 Eigenvalues --- 0.48420 0.51060 0.54399 0.56223 0.67850 Eigenvalues --- 0.76860 0.80634 0.87030 0.989551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.12727 0.17058 -0.29734 -0.03049 0.02998 Cosine: 0.984 > 0.670 Length: 0.905 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.04098499 RMS(Int)= 0.00084738 Iteration 2 RMS(Cart)= 0.00120537 RMS(Int)= 0.00002227 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62442 0.00012 0.00032 -0.00015 0.00017 2.62459 R2 2.65900 0.00021 0.00015 0.00022 0.00038 2.65938 R3 2.05435 -0.00083 0.00143 -0.00150 -0.00007 2.05428 R4 2.62238 0.00027 0.00003 0.00016 0.00018 2.62256 R5 2.66215 0.00014 0.00029 0.00034 0.00063 2.66278 R6 2.05666 -0.00082 0.00164 -0.00165 -0.00001 2.05665 R7 2.64924 0.00008 -0.00160 0.00109 -0.00051 2.64873 R8 2.05977 -0.00091 0.00203 -0.00199 0.00004 2.05981 R9 2.64591 -0.00026 0.00076 -0.00183 -0.00107 2.64484 R10 2.05290 -0.00079 0.00137 -0.00137 0.00000 2.05290 R11 2.54590 0.00017 -0.00037 0.00020 -0.00018 2.54573 R12 2.76202 -0.00135 0.00250 -0.00348 -0.00098 2.76104 R13 2.06143 -0.00095 0.00296 -0.00115 0.00181 2.06324 R14 2.78240 -0.00031 0.00827 -0.00112 0.00715 2.78955 R15 2.05410 -0.00113 0.00188 -0.00132 0.00056 2.05466 R16 2.57578 -0.00012 0.00835 -0.00063 0.00772 2.58351 R17 2.56606 0.00297 0.01036 0.00418 0.01454 2.58060 R18 2.30230 -0.00071 -0.00568 0.00191 -0.00377 2.29852 R19 1.83593 -0.00127 0.00370 -0.00115 0.00255 1.83848 R20 1.84579 -0.00130 0.00524 -0.00183 0.00341 1.84920 A1 2.11509 0.00006 -0.00020 -0.00003 -0.00024 2.11485 A2 2.07894 -0.00026 0.00088 -0.00191 -0.00104 2.07790 A3 2.08899 0.00021 -0.00061 0.00194 0.00132 2.09032 A4 2.12362 0.00010 -0.00110 0.00129 0.00019 2.12381 A5 2.08201 -0.00011 0.00251 -0.00185 0.00067 2.08267 A6 2.07752 0.00001 -0.00141 0.00057 -0.00084 2.07668 A7 2.09509 -0.00011 -0.00080 -0.00040 -0.00119 2.09389 A8 2.09582 -0.00001 0.00055 -0.00046 0.00009 2.09591 A9 2.09222 0.00012 0.00024 0.00088 0.00112 2.09334 A10 2.08747 -0.00013 -0.00032 -0.00122 -0.00154 2.08593 A11 2.11977 0.00001 0.00215 -0.00035 0.00181 2.12158 A12 2.07593 0.00012 -0.00182 0.00157 -0.00026 2.07567 A13 2.22006 0.00085 0.00482 0.00357 0.00839 2.22845 A14 2.03127 -0.00033 -0.00214 -0.00119 -0.00333 2.02794 A15 2.03176 -0.00052 -0.00269 -0.00236 -0.00505 2.02671 A16 2.09451 0.00039 -0.00475 0.00203 -0.00272 2.09179 A17 2.14461 0.00010 0.00724 0.00017 0.00741 2.15202 A18 2.04398 -0.00049 -0.00250 -0.00218 -0.00468 2.03930 A19 2.05439 -0.00014 0.00105 -0.00069 0.00035 2.05474 A20 2.14559 0.00049 0.00045 0.00241 0.00286 2.14845 A21 2.08321 -0.00035 -0.00150 -0.00171 -0.00321 2.08000 A22 2.09051 0.00023 0.00139 0.00112 0.00251 2.09302 A23 2.14201 -0.00015 -0.00155 0.00098 -0.00058 2.14143 A24 2.05063 -0.00008 0.00017 -0.00209 -0.00192 2.04871 A25 1.94814 -0.00012 -0.00043 -0.00588 -0.00643 1.94171 A26 2.20450 0.00063 0.00351 0.00074 0.00414 2.20863 A27 2.13038 -0.00048 -0.00309 0.00562 0.00241 2.13279 A28 1.90537 0.00021 0.00006 -0.00179 -0.00173 1.90364 A29 1.83785 0.00093 -0.00040 0.00180 0.00140 1.83926 D1 -0.00063 -0.00001 -0.00213 0.00212 -0.00001 -0.00064 D2 -3.13076 -0.00004 -0.00180 -0.00025 -0.00205 -3.13281 D3 3.12139 0.00004 0.00092 0.00211 0.00304 3.12442 D4 -0.00875 0.00001 0.00125 -0.00026 0.00100 -0.00775 D5 0.01642 -0.00003 0.00092 -0.00387 -0.00295 0.01347 D6 -3.12916 -0.00002 0.00139 -0.00331 -0.00191 -3.13106 D7 -3.10548 -0.00007 -0.00218 -0.00382 -0.00599 -3.11148 D8 0.03213 -0.00007 -0.00170 -0.00326 -0.00495 0.02718 D9 0.01402 -0.00004 -0.00187 -0.00135 -0.00322 0.01080 D10 -3.13282 -0.00002 -0.00061 -0.00165 -0.00226 -3.13507 D11 -3.13791 -0.00002 -0.00083 -0.00019 -0.00102 -3.13893 D12 -0.00156 0.00000 0.00043 -0.00050 -0.00006 -0.00161 D13 -0.02324 0.00006 0.00110 0.00348 0.00458 -0.01866 D14 3.12219 0.00005 0.00064 0.00293 0.00357 3.12575 D15 3.12866 0.00003 0.00003 0.00235 0.00238 3.13104 D16 -0.00910 0.00002 -0.00044 0.00179 0.00136 -0.00774 D17 -0.00915 0.00002 0.00134 0.00013 0.00147 -0.00768 D18 3.14150 0.00000 0.00000 0.00013 0.00013 -3.14155 D19 3.12101 0.00005 0.00101 0.00248 0.00350 3.12451 D20 -0.01152 0.00003 -0.00033 0.00248 0.00216 -0.00937 D21 0.00256 0.00001 0.00062 -0.00051 0.00012 0.00267 D22 3.13555 0.00003 0.00189 -0.00049 0.00139 3.13695 D23 -3.13393 -0.00001 -0.00063 -0.00020 -0.00083 -3.13476 D24 -0.00093 0.00001 0.00063 -0.00019 0.00045 -0.00048 D25 -3.13430 -0.00012 -0.00196 -0.00326 -0.00522 -3.13952 D26 0.02155 -0.00013 -0.00147 -0.00471 -0.00618 0.01537 D27 0.02236 -0.00012 -0.00130 -0.00446 -0.00576 0.01660 D28 -3.10497 -0.00014 -0.00081 -0.00591 -0.00672 -3.11170 D29 0.29859 -0.00085 -0.02835 -0.04580 -0.07415 0.22444 D30 -2.84704 -0.00084 -0.02786 -0.04522 -0.07309 -2.92013 D31 -2.85807 -0.00084 -0.02901 -0.04459 -0.07360 -2.93167 D32 0.27948 -0.00084 -0.02852 -0.04401 -0.07253 0.20694 D33 -3.12948 -0.00057 -0.00044 -0.01388 -0.01431 3.13939 D34 -0.00755 0.00060 0.00252 0.01386 0.01637 0.00882 D35 -0.00134 -0.00056 -0.00083 -0.01249 -0.01332 -0.01465 D36 3.12059 0.00061 0.00212 0.01525 0.01737 3.13795 D37 -0.00709 0.00001 0.00034 0.00010 0.00043 -0.00666 D38 -3.13982 -0.00002 -0.00099 0.00008 -0.00090 -3.14072 D39 3.13032 0.00057 -0.00004 0.01373 0.01369 -3.13917 D40 0.00743 -0.00056 -0.00287 -0.01259 -0.01547 -0.00804 Item Value Threshold Converged? Maximum Force 0.002973 0.002500 NO RMS Force 0.000565 0.001667 YES Maximum Displacement 0.162749 0.010000 NO RMS Displacement 0.041231 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.410642 0.000000 3 C 1.388873 2.782449 0.000000 4 C 2.793635 1.387801 2.424976 0.000000 5 C 2.522054 2.475374 3.790665 3.762825 0.000000 6 C 3.065382 3.746888 4.447686 4.946875 1.347140 7 C 1.407283 1.409082 2.435730 2.442496 1.461078 8 C 2.416319 2.408038 1.401645 1.399591 4.277901 9 C 4.531789 4.898871 5.913133 6.201939 2.444071 10 O 3.683894 3.635896 2.429780 2.363895 5.643366 11 O 5.264629 6.056458 6.639949 7.288224 3.596890 12 O 5.281560 5.124481 6.622284 6.498347 2.877345 13 H 1.087078 3.401838 2.139438 3.880522 2.759249 14 H 3.397678 1.088331 3.870775 2.142446 2.668426 15 H 2.152890 3.872379 1.090005 3.412391 4.672369 16 H 3.879812 2.164301 3.402408 1.086350 4.638920 17 H 3.457900 2.650276 4.606045 4.034720 1.091822 18 H 2.872664 4.215209 4.212045 5.227905 2.146013 19 H 3.834349 4.325120 2.455944 3.177782 6.068258 20 H 6.172370 6.769231 7.555817 8.054232 4.306911 6 7 8 9 10 6 C 0.000000 7 C 2.521073 0.000000 8 C 5.231089 2.817525 0.000000 9 C 1.476165 3.845500 6.632680 0.000000 10 O 6.586334 4.183769 1.367133 7.996944 0.000000 11 O 2.346330 4.867401 7.540853 1.365596 8.881623 12 O 2.407655 4.336030 7.147820 1.216327 8.509931 13 H 2.799038 2.163606 3.396099 4.231017 4.564134 14 H 4.001673 2.157827 3.392513 4.891989 4.504472 15 H 5.126243 3.421403 2.162805 6.596384 2.692039 16 H 5.888439 3.432994 2.147065 7.059579 2.567366 17 H 2.074915 2.175210 4.838740 2.581436 6.169545 18 H 1.087282 2.848041 5.227093 2.193339 6.525944 19 H 6.866323 4.619163 1.919555 8.319306 0.972881 20 H 3.169478 5.664059 8.400202 1.879181 9.753179 11 12 13 14 15 11 O 0.000000 12 O 2.261532 0.000000 13 H 4.710056 5.164724 0.000000 14 H 6.165129 4.857828 4.304002 0.000000 15 H 7.159342 7.415567 2.463271 4.960687 0.000000 16 H 8.209831 7.228369 4.966595 2.489533 4.299567 17 H 3.915286 2.513321 3.818060 2.384961 5.567927 18 H 2.480691 3.321989 2.263017 4.690522 4.688929 19 H 9.087693 8.943528 4.541752 5.279541 2.297044 20 H 0.978552 2.274937 5.661872 6.755863 8.109962 16 17 18 19 20 16 H 0.000000 17 H 4.725126 0.000000 18 H 6.249446 3.074255 0.000000 19 H 3.518639 6.717566 6.655472 0.000000 20 H 8.929128 4.424147 3.441540 9.998648 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956882 -1.040698 0.136740 2 6 0 -1.261811 1.342954 -0.054098 3 6 0 -2.333636 -1.220123 0.100329 4 6 0 -2.639013 1.177388 -0.097633 5 6 0 1.054562 0.479445 0.073362 6 6 0 2.039846 -0.428505 -0.066736 7 6 0 -0.387154 0.243319 0.052147 8 6 0 -3.181381 -0.110612 -0.021820 9 6 0 3.450307 0.003819 -0.014192 10 8 0 -4.543275 -0.222823 -0.063128 11 8 0 4.298644 -1.054550 -0.172410 12 8 0 3.854216 1.138244 0.157238 13 1 0 -0.313925 -1.910155 0.248048 14 1 0 -0.843428 2.346054 -0.110766 15 1 0 -2.756294 -2.222034 0.175470 16 1 0 -3.311203 2.026259 -0.185582 17 1 0 1.369966 1.516262 0.206053 18 1 0 1.856741 -1.487393 -0.232296 19 1 0 -4.786798 -1.162712 -0.001452 20 1 0 5.199233 -0.675171 -0.121673 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5894908 0.3488484 0.3186844 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 614.8233681543 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.441736298 A.U. after 12 cycles Convg = 0.9274D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003103925 RMS 0.000773277 Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.55D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00664 0.01865 0.01908 0.01932 0.01955 Eigenvalues --- 0.01966 0.01978 0.01996 0.02009 0.02288 Eigenvalues --- 0.02469 0.02683 0.02737 0.02782 0.03615 Eigenvalues --- 0.03965 0.04747 0.15858 0.15999 0.15999 Eigenvalues --- 0.16000 0.16006 0.16044 0.16047 0.17118 Eigenvalues --- 0.21467 0.22014 0.22145 0.22954 0.24118 Eigenvalues --- 0.24681 0.25010 0.25088 0.28504 0.40026 Eigenvalues --- 0.40062 0.43165 0.43726 0.43762 0.43897 Eigenvalues --- 0.43959 0.44348 0.44610 0.44991 0.46574 Eigenvalues --- 0.48445 0.50990 0.55631 0.57511 0.76831 Eigenvalues --- 0.77694 0.83485 0.86244 0.993291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.18826 0.28754 -0.49990 0.00662 -0.02247 DIIS coeff's: 0.03995 Cosine: 0.977 > 0.620 Length: 1.182 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04189094 RMS(Int)= 0.00091583 Iteration 2 RMS(Cart)= 0.00118991 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62459 -0.00008 0.00107 -0.00122 -0.00015 2.62444 R2 2.65938 0.00020 0.00059 0.00017 0.00077 2.66015 R3 2.05428 -0.00084 -0.00248 0.00107 -0.00141 2.05287 R4 2.62256 0.00020 0.00094 -0.00041 0.00053 2.62309 R5 2.66278 -0.00003 0.00109 -0.00073 0.00035 2.66313 R6 2.05665 -0.00082 -0.00240 0.00105 -0.00134 2.05531 R7 2.64873 0.00015 -0.00069 0.00090 0.00021 2.64894 R8 2.05981 -0.00099 -0.00229 0.00064 -0.00165 2.05816 R9 2.64484 -0.00011 -0.00046 -0.00019 -0.00065 2.64419 R10 2.05290 -0.00083 -0.00240 0.00104 -0.00136 2.05155 R11 2.54573 0.00019 -0.00087 0.00139 0.00052 2.54624 R12 2.76104 -0.00138 -0.00254 -0.00066 -0.00320 2.75784 R13 2.06324 -0.00154 -0.00197 0.00075 -0.00122 2.06202 R14 2.78955 -0.00270 0.00200 -0.00160 0.00040 2.78995 R15 2.05466 -0.00145 -0.00308 0.00125 -0.00183 2.05283 R16 2.58351 -0.00310 0.00318 -0.00179 0.00139 2.58489 R17 2.58060 -0.00231 0.00695 0.00022 0.00717 2.58777 R18 2.29852 0.00055 -0.00421 0.00270 -0.00152 2.29701 R19 1.83848 -0.00251 -0.00108 -0.00007 -0.00115 1.83733 R20 1.84920 -0.00307 -0.00033 -0.00098 -0.00130 1.84789 A1 2.11485 0.00016 -0.00052 0.00114 0.00061 2.11546 A2 2.07790 -0.00028 -0.00075 -0.00139 -0.00215 2.07575 A3 2.09032 0.00012 0.00129 0.00032 0.00161 2.09192 A4 2.12381 0.00014 -0.00054 0.00135 0.00080 2.12461 A5 2.08267 -0.00018 0.00065 -0.00112 -0.00047 2.08220 A6 2.07668 0.00004 -0.00010 -0.00022 -0.00032 2.07636 A7 2.09389 0.00001 -0.00115 0.00059 -0.00056 2.09334 A8 2.09591 -0.00002 -0.00007 -0.00003 -0.00010 2.09582 A9 2.09334 0.00001 0.00123 -0.00055 0.00068 2.09402 A10 2.08593 0.00002 -0.00123 0.00048 -0.00075 2.08518 A11 2.12158 -0.00017 0.00154 -0.00144 0.00010 2.12168 A12 2.07567 0.00015 -0.00031 0.00096 0.00066 2.07633 A13 2.22845 0.00022 0.00604 0.00059 0.00663 2.23508 A14 2.02794 -0.00006 -0.00212 -0.00041 -0.00254 2.02540 A15 2.02671 -0.00016 -0.00391 -0.00014 -0.00405 2.02267 A16 2.09179 0.00055 -0.00169 0.00222 0.00053 2.09233 A17 2.15202 -0.00032 0.00589 -0.00265 0.00324 2.15527 A18 2.03930 -0.00023 -0.00420 0.00045 -0.00375 2.03556 A19 2.05474 -0.00025 0.00095 -0.00188 -0.00093 2.05381 A20 2.14845 0.00036 0.00127 0.00218 0.00345 2.15190 A21 2.08000 -0.00011 -0.00222 -0.00031 -0.00252 2.07747 A22 2.09302 -0.00008 0.00253 -0.00164 0.00089 2.09391 A23 2.14143 -0.00012 -0.00166 0.00093 -0.00074 2.14069 A24 2.04871 0.00020 -0.00086 0.00072 -0.00014 2.04857 A25 1.94171 0.00052 -0.00391 0.00178 -0.00211 1.93959 A26 2.20863 0.00050 0.00105 0.00303 0.00409 2.21273 A27 2.13279 -0.00101 0.00282 -0.00476 -0.00193 2.13086 A28 1.90364 0.00017 0.00173 -0.00077 0.00096 1.90460 A29 1.83926 0.00031 0.00331 -0.00015 0.00316 1.84242 D1 -0.00064 -0.00001 0.00063 -0.00106 -0.00043 -0.00107 D2 -3.13281 -0.00004 -0.00077 -0.00272 -0.00349 -3.13630 D3 3.12442 0.00005 0.00169 0.00321 0.00490 3.12933 D4 -0.00775 0.00002 0.00029 0.00155 0.00184 -0.00590 D5 0.01347 -0.00003 -0.00210 -0.00115 -0.00325 0.01022 D6 -3.13106 -0.00002 -0.00115 -0.00088 -0.00202 -3.13308 D7 -3.11148 -0.00009 -0.00315 -0.00543 -0.00859 -3.12007 D8 0.02718 -0.00007 -0.00221 -0.00516 -0.00737 0.01981 D9 0.01080 -0.00003 -0.00151 -0.00208 -0.00359 0.00721 D10 -3.13507 -0.00001 -0.00141 -0.00061 -0.00202 -3.13710 D11 -3.13893 -0.00001 -0.00035 -0.00092 -0.00127 -3.14019 D12 -0.00161 0.00001 -0.00024 0.00054 0.00030 -0.00131 D13 -0.01866 0.00005 0.00255 0.00274 0.00529 -0.01337 D14 3.12575 0.00003 0.00163 0.00247 0.00411 3.12986 D15 3.13104 0.00003 0.00138 0.00159 0.00297 3.13401 D16 -0.00774 0.00002 0.00046 0.00132 0.00179 -0.00594 D17 -0.00768 0.00003 0.00049 0.00174 0.00223 -0.00545 D18 -3.14155 -0.00001 -0.00010 -0.00016 -0.00026 3.14137 D19 3.12451 0.00006 0.00187 0.00341 0.00528 3.12979 D20 -0.00937 0.00003 0.00129 0.00150 0.00279 -0.00658 D21 0.00267 -0.00001 -0.00006 -0.00019 -0.00025 0.00242 D22 3.13695 0.00002 0.00050 0.00162 0.00211 3.13906 D23 -3.13476 -0.00002 -0.00017 -0.00161 -0.00178 -3.13653 D24 -0.00048 0.00001 0.00039 0.00020 0.00059 0.00011 D25 -3.13952 0.00007 -0.00095 0.00068 -0.00026 -3.13978 D26 0.01537 -0.00001 -0.00187 -0.00202 -0.00390 0.01147 D27 0.01660 -0.00002 -0.00186 -0.00281 -0.00466 0.01194 D28 -3.11170 -0.00010 -0.00279 -0.00550 -0.00830 -3.11999 D29 0.22444 -0.00066 -0.04580 -0.03550 -0.08130 0.14314 D30 -2.92013 -0.00065 -0.04483 -0.03523 -0.08005 -3.00019 D31 -2.93167 -0.00056 -0.04487 -0.03202 -0.07689 -3.00856 D32 0.20694 -0.00055 -0.04390 -0.03175 -0.07565 0.13129 D33 3.13939 0.00040 0.00440 0.00146 0.00589 -3.13791 D34 0.00882 -0.00046 -0.00354 -0.00303 -0.00657 0.00225 D35 -0.01465 0.00047 0.00537 0.00396 0.00933 -0.00532 D36 3.13795 -0.00038 -0.00258 -0.00053 -0.00312 3.13483 D37 -0.00666 0.00002 0.00013 0.00102 0.00115 -0.00551 D38 -3.14072 -0.00001 -0.00046 -0.00083 -0.00128 3.14118 D39 -3.13917 -0.00038 -0.00465 -0.00105 -0.00568 3.13833 D40 -0.00804 0.00044 0.00289 0.00326 0.00613 -0.00190 Item Value Threshold Converged? Maximum Force 0.003104 0.002500 NO RMS Force 0.000773 0.001667 YES Maximum Displacement 0.168697 0.010000 NO RMS Displacement 0.042034 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.410472 0.000000 3 C 1.388793 2.782471 0.000000 4 C 2.793936 1.388080 2.425402 0.000000 5 C 2.523267 2.472229 3.791076 3.760732 0.000000 6 C 3.069157 3.751872 4.453532 4.954239 1.347413 7 C 1.407689 1.409267 2.436431 2.443450 1.459385 8 C 2.415957 2.407452 1.401758 1.399247 4.276352 9 C 4.538052 4.898050 5.919800 6.203611 2.444867 10 O 3.684030 3.636188 2.430030 2.364121 5.642512 11 O 5.271359 6.062683 6.649361 7.297859 3.599657 12 O 5.291939 5.119726 6.630701 6.495001 2.882042 13 H 1.086331 3.401800 2.137423 3.880118 2.763726 14 H 3.396928 1.087621 3.870090 2.141821 2.664038 15 H 2.152036 3.871570 1.089133 3.412075 4.672593 16 H 3.879399 2.164012 3.402285 1.085632 4.635577 17 H 3.460383 2.635629 4.605032 4.021826 1.091175 18 H 2.878148 4.231864 4.224168 5.249035 2.147281 19 H 3.834977 4.325332 2.456708 3.177831 6.068321 20 H 6.180832 6.774493 7.565929 8.062318 4.311725 6 7 8 9 10 6 C 0.000000 7 C 2.523860 0.000000 8 C 5.238016 2.817767 0.000000 9 C 1.476377 3.846698 6.636784 0.000000 10 O 6.594641 4.184760 1.367866 8.002267 0.000000 11 O 2.347884 4.871742 7.551115 1.369388 8.893982 12 O 2.409598 4.338690 7.149632 1.215524 8.512014 13 H 2.801178 2.164339 3.394346 4.241283 4.562460 14 H 4.005404 2.157211 3.391186 4.887705 4.504047 15 H 5.130672 3.421171 2.162599 6.603877 2.692067 16 H 5.895465 3.433145 2.146574 7.059304 2.567639 17 H 2.073015 2.170516 4.830721 2.579609 6.161609 18 H 1.086311 2.856878 5.245732 2.190304 6.546977 19 H 6.874812 4.620383 1.920378 8.326564 0.972271 20 H 3.171916 5.669188 8.409678 1.884135 9.764403 11 12 13 14 15 11 O 0.000000 12 O 2.263020 0.000000 13 H 4.716082 5.183514 0.000000 14 H 6.169554 4.846649 4.303840 0.000000 15 H 7.168176 7.426509 2.460255 4.959180 0.000000 16 H 8.219212 7.220604 4.965477 2.488739 4.298901 17 H 3.916614 2.516675 3.828742 2.363432 5.568880 18 H 2.475943 3.320150 2.253824 4.706647 4.696662 19 H 9.100870 8.949109 4.540413 5.278921 2.298202 20 H 0.977862 2.279173 5.671872 6.758775 8.120206 16 17 18 19 20 16 H 0.000000 17 H 4.708534 0.000000 18 H 6.272156 3.072949 0.000000 19 H 3.518389 6.712556 6.674870 0.000000 20 H 8.936195 4.428537 3.436676 10.011240 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960330 -1.047554 0.090097 2 6 0 -1.261049 1.340888 -0.033550 3 6 0 -2.337781 -1.222911 0.065088 4 6 0 -2.639489 1.180243 -0.062952 5 6 0 1.052558 0.473426 0.047990 6 6 0 2.044144 -0.434554 -0.040627 7 6 0 -0.387514 0.237142 0.035099 8 6 0 -3.183618 -0.107977 -0.014955 9 6 0 3.452143 0.008230 -0.006411 10 8 0 -4.546886 -0.216368 -0.043411 11 8 0 4.307087 -1.056108 -0.113554 12 8 0 3.853415 1.150716 0.099448 13 1 0 -0.320448 -1.922315 0.163988 14 1 0 -0.841117 2.343520 -0.069673 15 1 0 -2.761482 -2.225078 0.113570 16 1 0 -3.309808 2.032307 -0.120007 17 1 0 1.363595 1.516025 0.131094 18 1 0 1.871821 -1.501800 -0.147210 19 1 0 -4.792585 -1.156300 -0.005039 20 1 0 5.206703 -0.673873 -0.085249 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5967052 0.3484817 0.3180093 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 614.6299247551 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.441887260 A.U. after 12 cycles Convg = 0.6131D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004666665 RMS 0.000842835 Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 1.60D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00363 0.01869 0.01908 0.01931 0.01955 Eigenvalues --- 0.01967 0.01978 0.01996 0.02009 0.02287 Eigenvalues --- 0.02468 0.02683 0.02737 0.02783 0.03615 Eigenvalues --- 0.03965 0.05539 0.15935 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16133 0.17161 Eigenvalues --- 0.21879 0.21996 0.22130 0.22977 0.24155 Eigenvalues --- 0.24953 0.24997 0.25226 0.28189 0.40049 Eigenvalues --- 0.40062 0.43160 0.43666 0.43739 0.43897 Eigenvalues --- 0.43958 0.44342 0.44550 0.45007 0.46353 Eigenvalues --- 0.48444 0.50645 0.55509 0.56769 0.76841 Eigenvalues --- 0.78478 0.82625 0.98375 0.988041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.14889 -0.89940 -0.62252 0.22718 0.17569 DIIS coeff's: -0.03632 0.00648 Cosine: 0.972 > 0.560 Length: 1.461 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05299637 RMS(Int)= 0.00138523 Iteration 2 RMS(Cart)= 0.00182621 RMS(Int)= 0.00001048 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00001042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62444 -0.00021 -0.00056 -0.00031 -0.00086 2.62358 R2 2.66015 0.00007 0.00072 0.00024 0.00097 2.66111 R3 2.05287 -0.00034 -0.00262 0.00094 -0.00167 2.05119 R4 2.62309 -0.00002 0.00053 -0.00022 0.00031 2.62340 R5 2.66313 -0.00004 -0.00011 0.00049 0.00038 2.66350 R6 2.05531 -0.00035 -0.00262 0.00098 -0.00164 2.05366 R7 2.64894 0.00020 0.00091 0.00033 0.00124 2.65018 R8 2.05816 -0.00045 -0.00331 0.00117 -0.00214 2.05603 R9 2.64419 -0.00000 -0.00131 0.00133 0.00002 2.64421 R10 2.05155 -0.00036 -0.00252 0.00078 -0.00173 2.04981 R11 2.54624 0.00004 0.00079 0.00001 0.00080 2.54705 R12 2.75784 -0.00069 -0.00530 0.00094 -0.00436 2.75348 R13 2.06202 -0.00105 -0.00397 0.00059 -0.00338 2.05864 R14 2.78995 -0.00321 -0.00579 -0.00259 -0.00838 2.78157 R15 2.05283 -0.00082 -0.00391 0.00077 -0.00313 2.04969 R16 2.58489 -0.00374 -0.00489 -0.00115 -0.00604 2.57885 R17 2.58777 -0.00467 -0.00022 -0.00201 -0.00223 2.58554 R18 2.29701 0.00126 0.00085 0.00053 0.00137 2.29838 R19 1.83733 -0.00196 -0.00505 0.00081 -0.00424 1.83308 R20 1.84789 -0.00264 -0.00620 0.00047 -0.00573 1.84216 A1 2.11546 0.00009 0.00104 -0.00010 0.00093 2.11638 A2 2.07575 -0.00010 -0.00279 0.00060 -0.00220 2.07356 A3 2.09192 0.00001 0.00179 -0.00047 0.00131 2.09324 A4 2.12461 0.00011 0.00176 -0.00045 0.00130 2.12591 A5 2.08220 -0.00016 -0.00190 0.00037 -0.00153 2.08068 A6 2.07636 0.00005 0.00015 0.00009 0.00024 2.07660 A7 2.09334 0.00012 -0.00010 0.00078 0.00068 2.09401 A8 2.09582 -0.00003 -0.00018 -0.00024 -0.00042 2.09540 A9 2.09402 -0.00008 0.00030 -0.00054 -0.00024 2.09378 A10 2.08518 0.00008 -0.00060 0.00082 0.00021 2.08538 A11 2.12168 -0.00018 -0.00121 -0.00032 -0.00153 2.12015 A12 2.07633 0.00010 0.00182 -0.00049 0.00133 2.07766 A13 2.23508 -0.00032 0.00426 -0.00111 0.00314 2.23822 A14 2.02540 0.00015 -0.00157 0.00036 -0.00123 2.02417 A15 2.02267 0.00017 -0.00264 0.00077 -0.00188 2.02079 A16 2.09233 0.00023 0.00322 -0.00182 0.00139 2.09372 A17 2.15527 -0.00034 -0.00087 0.00063 -0.00024 2.15502 A18 2.03556 0.00011 -0.00232 0.00121 -0.00112 2.03444 A19 2.05381 -0.00017 -0.00202 0.00019 -0.00184 2.05197 A20 2.15190 0.00003 0.00388 -0.00103 0.00285 2.15476 A21 2.07747 0.00013 -0.00186 0.00084 -0.00101 2.07646 A22 2.09391 -0.00023 -0.00001 -0.00119 -0.00121 2.09270 A23 2.14069 -0.00001 0.00044 -0.00116 -0.00072 2.13997 A24 2.04857 0.00024 -0.00042 0.00236 0.00194 2.05051 A25 1.93959 0.00047 -0.00133 0.00254 0.00117 1.94076 A26 2.21273 -0.00006 0.00464 -0.00363 0.00097 2.21370 A27 2.13086 -0.00041 -0.00318 0.00108 -0.00214 2.12873 A28 1.90460 -0.00003 -0.00213 0.00506 0.00293 1.90754 A29 1.84242 -0.00051 0.00087 -0.00287 -0.00200 1.84042 D1 -0.00107 0.00001 0.00054 0.00016 0.00071 -0.00035 D2 -3.13630 -0.00001 -0.00286 -0.00076 -0.00362 -3.13991 D3 3.12933 0.00005 0.00515 0.00280 0.00794 3.13727 D4 -0.00590 0.00002 0.00175 0.00188 0.00361 -0.00229 D5 0.01022 -0.00005 -0.00424 -0.00272 -0.00695 0.00327 D6 -3.13308 -0.00004 -0.00331 -0.00203 -0.00534 -3.13843 D7 -3.12007 -0.00008 -0.00884 -0.00539 -0.01424 -3.13431 D8 0.01981 -0.00007 -0.00791 -0.00470 -0.01263 0.00718 D9 0.00721 -0.00002 -0.00316 -0.00215 -0.00531 0.00189 D10 -3.13710 -0.00002 -0.00195 -0.00149 -0.00345 -3.14055 D11 -3.14019 0.00000 -0.00100 0.00004 -0.00097 -3.14116 D12 -0.00131 0.00001 0.00021 0.00070 0.00089 -0.00042 D13 -0.01337 0.00005 0.00558 0.00374 0.00931 -0.00406 D14 3.12986 0.00005 0.00469 0.00308 0.00777 3.13763 D15 3.13401 0.00003 0.00344 0.00156 0.00498 3.13899 D16 -0.00594 0.00002 0.00255 0.00090 0.00344 -0.00250 D17 -0.00545 0.00002 0.00200 0.00153 0.00352 -0.00193 D18 3.14137 -0.00000 -0.00009 0.00002 -0.00007 3.14130 D19 3.12979 0.00004 0.00539 0.00245 0.00784 3.13763 D20 -0.00658 0.00002 0.00330 0.00095 0.00425 -0.00233 D21 0.00242 -0.00001 -0.00070 -0.00055 -0.00125 0.00117 D22 3.13906 0.00001 0.00128 0.00086 0.00215 3.14121 D23 -3.13653 -0.00002 -0.00185 -0.00119 -0.00306 -3.13959 D24 0.00011 0.00000 0.00013 0.00022 0.00034 0.00045 D25 -3.13978 -0.00000 -0.00078 -0.00077 -0.00155 -3.14133 D26 0.01147 -0.00006 -0.00493 -0.00268 -0.00761 0.00386 D27 0.01194 -0.00007 -0.00579 -0.00291 -0.00870 0.00324 D28 -3.11999 -0.00012 -0.00994 -0.00482 -0.01476 -3.13476 D29 0.14314 -0.00041 -0.07761 -0.02288 -0.10049 0.04265 D30 -3.00019 -0.00040 -0.07668 -0.02218 -0.09886 -3.09905 D31 -3.00856 -0.00035 -0.07260 -0.02075 -0.09335 -3.10192 D32 0.13129 -0.00034 -0.07167 -0.02005 -0.09172 0.03957 D33 -3.13791 -0.00003 -0.00088 -0.00107 -0.00195 -3.13986 D34 0.00225 -0.00001 -0.00066 0.00002 -0.00064 0.00161 D35 -0.00532 0.00002 0.00299 0.00071 0.00370 -0.00162 D36 3.13483 0.00004 0.00321 0.00180 0.00501 3.13985 D37 -0.00551 0.00002 0.00115 0.00108 0.00224 -0.00327 D38 3.14118 0.00000 -0.00088 -0.00038 -0.00126 3.13992 D39 3.13833 0.00005 0.00128 0.00096 0.00224 3.14057 D40 -0.00190 0.00003 0.00107 -0.00007 0.00100 -0.00091 Item Value Threshold Converged? Maximum Force 0.004667 0.002500 NO RMS Force 0.000843 0.001667 YES Maximum Displacement 0.211255 0.010000 NO RMS Displacement 0.053123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.409739 0.000000 3 C 1.388337 2.781675 0.000000 4 C 2.793718 1.388244 2.425134 0.000000 5 C 2.523611 2.469663 3.790510 3.758930 0.000000 6 C 3.070299 3.754275 4.455691 4.958140 1.347838 7 C 1.408199 1.409466 2.437117 2.444652 1.457078 8 C 2.416604 2.407747 1.402415 1.399257 4.276059 9 C 4.536415 4.894312 5.918153 6.201060 2.442316 10 O 3.681089 3.634398 2.427337 2.362802 5.639081 11 O 5.269163 6.061655 6.648603 7.298790 3.597009 12 O 5.293193 5.113175 6.630475 6.489191 2.880802 13 H 1.085445 3.401120 2.134929 3.879046 2.766875 14 H 3.395871 1.086752 3.868425 2.140312 2.661594 15 H 2.150432 3.869672 1.088002 3.410863 4.671251 16 H 3.878295 2.162482 3.401992 1.084714 4.631578 17 H 3.460496 2.626132 4.602715 4.013314 1.089384 18 H 2.877220 4.238454 4.227272 5.258338 2.146114 19 H 3.833188 4.323132 2.455419 3.175766 6.065752 20 H 6.175548 6.767771 7.561499 8.057402 4.304924 6 7 8 9 10 6 C 0.000000 7 C 2.524070 0.000000 8 C 5.242595 2.819843 0.000000 9 C 1.471943 3.842386 6.635877 0.000000 10 O 6.596288 4.183700 1.364671 7.998369 0.000000 11 O 2.344143 4.868210 7.552936 1.368208 8.893256 12 O 2.406755 4.335011 7.147409 1.216251 8.506509 13 H 2.801848 2.164872 3.393266 4.242328 4.557406 14 H 4.008239 2.156826 3.390017 4.884222 4.501151 15 H 5.131135 3.420524 2.162109 6.601602 2.689281 16 H 5.897991 3.432654 2.146651 7.054631 2.569073 17 H 2.071155 2.165794 4.825872 2.577152 6.153635 18 H 1.084652 2.858031 5.254452 2.184277 6.553326 19 H 6.877043 4.619747 1.917824 8.323858 0.970026 20 H 3.164047 5.661223 8.406524 1.879582 9.758622 11 12 13 14 15 11 O 0.000000 12 O 2.261259 0.000000 13 H 4.713695 5.190542 0.000000 14 H 6.169355 4.838283 4.303476 0.000000 15 H 7.166096 7.426895 2.456318 4.956420 0.000000 16 H 8.219038 7.210891 4.963525 2.485131 4.298170 17 H 3.913313 2.515755 3.834482 2.351385 5.566996 18 H 2.470689 3.315578 2.244257 4.714225 4.696485 19 H 9.101065 8.945633 4.536527 5.275340 2.297784 20 H 0.974830 2.273661 5.668410 6.752350 8.115299 16 17 18 19 20 16 H 0.000000 17 H 4.696301 0.000000 18 H 6.281568 3.069492 0.000000 19 H 3.517964 6.706175 6.681098 0.000000 20 H 8.929496 4.421318 3.427962 10.006905 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960825 -1.051042 0.027859 2 6 0 -1.259838 1.339776 -0.009816 3 6 0 -2.338304 -1.224154 0.019913 4 6 0 -2.639051 1.181946 -0.018914 5 6 0 1.051924 0.471219 0.014692 6 6 0 2.047237 -0.437254 -0.011719 7 6 0 -0.385755 0.234276 0.011177 8 6 0 -3.184901 -0.106373 -0.004723 9 6 0 3.449978 0.008662 -0.002185 10 8 0 -4.545277 -0.214160 -0.013928 11 8 0 4.307962 -1.056603 -0.034811 12 8 0 3.849910 1.156835 0.029757 13 1 0 -0.323440 -1.929331 0.051112 14 1 0 -0.840612 2.342356 -0.020498 15 1 0 -2.761686 -2.226291 0.034697 16 1 0 -3.306812 2.036584 -0.036044 17 1 0 1.359924 1.515868 0.039259 18 1 0 1.878929 -1.508291 -0.043682 19 1 0 -4.792549 -1.152087 -0.003946 20 1 0 5.202697 -0.669721 -0.026747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6045940 0.3487885 0.3180453 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 614.9352023465 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.442043922 A.U. after 13 cycles Convg = 0.4004D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003456497 RMS 0.000447884 Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.45D+00 RLast= 1.96D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00338 0.01868 0.01908 0.01931 0.01955 Eigenvalues --- 0.01967 0.01978 0.01996 0.02009 0.02288 Eigenvalues --- 0.02467 0.02683 0.02735 0.02782 0.03615 Eigenvalues --- 0.03964 0.05816 0.15754 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16072 0.16114 0.17170 Eigenvalues --- 0.21620 0.22001 0.22338 0.23021 0.23962 Eigenvalues --- 0.24953 0.25086 0.25173 0.27761 0.40030 Eigenvalues --- 0.40056 0.43125 0.43375 0.43733 0.43898 Eigenvalues --- 0.43962 0.44342 0.44600 0.45079 0.46508 Eigenvalues --- 0.48325 0.49407 0.53095 0.55954 0.68796 Eigenvalues --- 0.76881 0.81580 0.93823 0.998581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.58143 -0.66207 -0.15247 0.08519 0.19910 DIIS coeff's: -0.04631 0.00678 -0.01165 Cosine: 0.967 > 0.490 Length: 1.515 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01904694 RMS(Int)= 0.00017245 Iteration 2 RMS(Cart)= 0.00022355 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62358 -0.00010 -0.00085 0.00039 -0.00046 2.62311 R2 2.66111 -0.00008 0.00025 -0.00022 0.00003 2.66114 R3 2.05119 0.00026 0.00027 -0.00005 0.00023 2.05142 R4 2.62340 -0.00013 -0.00023 -0.00005 -0.00028 2.62312 R5 2.66350 -0.00009 -0.00025 0.00010 -0.00015 2.66335 R6 2.05366 0.00026 0.00027 -0.00003 0.00024 2.05390 R7 2.65018 0.00009 0.00083 -0.00006 0.00077 2.65095 R8 2.05603 0.00032 0.00002 0.00031 0.00033 2.05636 R9 2.64421 -0.00000 0.00052 -0.00036 0.00016 2.64437 R10 2.04981 0.00027 0.00018 0.00009 0.00027 2.05008 R11 2.54705 0.00006 0.00073 -0.00024 0.00049 2.54753 R12 2.75348 0.00046 -0.00083 0.00091 0.00008 2.75356 R13 2.05864 0.00016 -0.00097 0.00024 -0.00073 2.05791 R14 2.78157 -0.00078 -0.00552 0.00054 -0.00498 2.77659 R15 2.04969 0.00034 -0.00033 0.00029 -0.00005 2.04965 R16 2.57885 -0.00160 -0.00475 -0.00054 -0.00529 2.57356 R17 2.58554 -0.00346 -0.00513 -0.00207 -0.00721 2.57833 R18 2.29838 0.00094 0.00229 -0.00017 0.00212 2.30051 R19 1.83308 0.00013 -0.00178 0.00052 -0.00126 1.83182 R20 1.84216 0.00017 -0.00282 0.00122 -0.00161 1.84055 A1 2.11638 -0.00005 0.00069 -0.00075 -0.00007 2.11632 A2 2.07356 0.00012 -0.00056 0.00103 0.00047 2.07403 A3 2.09324 -0.00008 -0.00011 -0.00028 -0.00040 2.09284 A4 2.12591 0.00002 0.00069 -0.00026 0.00044 2.12635 A5 2.08068 -0.00002 -0.00084 0.00027 -0.00057 2.08010 A6 2.07660 -0.00001 0.00015 -0.00001 0.00014 2.07673 A7 2.09401 0.00010 0.00093 0.00004 0.00097 2.09498 A8 2.09540 0.00000 -0.00016 0.00010 -0.00006 2.09533 A9 2.09378 -0.00010 -0.00077 -0.00014 -0.00091 2.09287 A10 2.08538 0.00006 0.00083 -0.00026 0.00057 2.08595 A11 2.12015 -0.00004 -0.00145 0.00067 -0.00077 2.11937 A12 2.07766 -0.00003 0.00062 -0.00041 0.00021 2.07786 A13 2.23822 -0.00042 -0.00153 -0.00064 -0.00217 2.23605 A14 2.02417 0.00014 0.00048 0.00004 0.00052 2.02470 A15 2.02079 0.00027 0.00106 0.00060 0.00165 2.02244 A16 2.09372 0.00003 0.00117 -0.00022 0.00095 2.09467 A17 2.15502 -0.00029 -0.00270 -0.00050 -0.00320 2.15182 A18 2.03444 0.00026 0.00155 0.00072 0.00226 2.03670 A19 2.05197 0.00002 -0.00124 0.00075 -0.00048 2.05149 A20 2.15476 -0.00019 0.00053 -0.00095 -0.00043 2.15433 A21 2.07646 0.00017 0.00071 0.00020 0.00091 2.07737 A22 2.09270 -0.00016 -0.00190 0.00047 -0.00142 2.09128 A23 2.13997 0.00016 0.00010 0.00054 0.00064 2.14061 A24 2.05051 0.00000 0.00180 -0.00102 0.00079 2.05130 A25 1.94076 0.00052 0.00324 0.00077 0.00402 1.94478 A26 2.21370 -0.00025 -0.00038 -0.00146 -0.00183 2.21186 A27 2.12873 -0.00027 -0.00287 0.00069 -0.00218 2.12655 A28 1.90754 -0.00022 0.00147 -0.00167 -0.00021 1.90733 A29 1.84042 -0.00002 -0.00270 0.00316 0.00046 1.84088 D1 -0.00035 0.00001 -0.00009 0.00069 0.00059 0.00024 D2 -3.13991 -0.00000 -0.00150 0.00022 -0.00129 -3.14120 D3 3.13727 0.00002 0.00326 0.00080 0.00406 3.14133 D4 -0.00229 0.00002 0.00185 0.00033 0.00218 -0.00011 D5 0.00327 -0.00001 -0.00240 -0.00060 -0.00300 0.00027 D6 -3.13843 -0.00002 -0.00200 -0.00093 -0.00294 -3.14137 D7 -3.13431 -0.00003 -0.00580 -0.00072 -0.00651 -3.14082 D8 0.00718 -0.00004 -0.00540 -0.00105 -0.00645 0.00073 D9 0.00189 0.00000 -0.00201 0.00058 -0.00144 0.00046 D10 -3.14055 0.00000 -0.00106 0.00031 -0.00075 -3.14130 D11 -3.14116 -0.00000 -0.00030 -0.00009 -0.00040 -3.14156 D12 -0.00042 0.00000 0.00065 -0.00036 0.00029 -0.00014 D13 -0.00406 0.00001 0.00348 -0.00004 0.00344 -0.00062 D14 3.13763 0.00002 0.00311 0.00028 0.00338 3.14101 D15 3.13899 0.00001 0.00178 0.00063 0.00241 3.14140 D16 -0.00250 0.00002 0.00140 0.00095 0.00235 -0.00015 D17 -0.00193 0.00001 0.00165 -0.00013 0.00152 -0.00041 D18 3.14130 0.00001 -0.00002 0.00039 0.00038 -3.14151 D19 3.13763 0.00002 0.00306 0.00034 0.00340 3.14103 D20 -0.00233 0.00001 0.00139 0.00087 0.00226 -0.00007 D21 0.00117 -0.00001 -0.00061 -0.00050 -0.00110 0.00007 D22 3.14121 -0.00001 0.00097 -0.00099 -0.00002 3.14119 D23 -3.13959 -0.00001 -0.00153 -0.00023 -0.00177 -3.14136 D24 0.00045 -0.00001 0.00004 -0.00073 -0.00069 -0.00024 D25 -3.14133 0.00000 0.00006 -0.00017 -0.00012 -3.14146 D26 0.00386 -0.00003 -0.00262 -0.00075 -0.00337 0.00049 D27 0.00324 -0.00001 -0.00324 0.00028 -0.00297 0.00026 D28 -3.13476 -0.00004 -0.00592 -0.00031 -0.00622 -3.14097 D29 0.04265 -0.00012 -0.02743 -0.00722 -0.03465 0.00799 D30 -3.09905 -0.00012 -0.02703 -0.00756 -0.03459 -3.13364 D31 -3.10192 -0.00010 -0.02415 -0.00766 -0.03181 -3.13372 D32 0.03957 -0.00011 -0.02374 -0.00800 -0.03174 0.00783 D33 -3.13986 -0.00001 -0.00083 -0.00016 -0.00101 -3.14086 D34 0.00161 -0.00002 -0.00098 -0.00038 -0.00137 0.00024 D35 -0.00162 0.00002 0.00162 0.00038 0.00201 0.00039 D36 3.13985 0.00000 0.00148 0.00016 0.00165 3.14149 D37 -0.00327 0.00002 0.00114 0.00027 0.00141 -0.00186 D38 3.13992 0.00002 -0.00047 0.00078 0.00030 3.14022 D39 3.14057 0.00001 0.00111 -0.00022 0.00089 3.14146 D40 -0.00091 0.00002 0.00125 -0.00001 0.00124 0.00033 Item Value Threshold Converged? Maximum Force 0.003456 0.002500 NO RMS Force 0.000448 0.001667 YES Maximum Displacement 0.075666 0.010000 NO RMS Displacement 0.019045 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.409331 0.000000 3 C 1.388091 2.780850 0.000000 4 C 2.793494 1.388097 2.424558 0.000000 5 C 2.523375 2.470293 3.790119 3.759413 0.000000 6 C 3.067289 3.754579 4.452661 4.957743 1.348096 7 C 1.408217 1.409385 2.436873 2.444750 1.457121 8 C 2.417423 2.408092 1.402821 1.399340 4.277193 9 C 4.531218 4.894462 5.912992 6.200283 2.440889 10 O 3.679235 3.632338 2.425670 2.361055 5.637438 11 O 5.263894 6.060098 6.643103 7.296469 3.594672 12 O 5.289043 5.113260 6.626536 6.488866 2.878115 13 H 1.085566 3.400773 2.135099 3.878952 2.766081 14 H 3.395741 1.086878 3.867725 2.139931 2.662798 15 H 2.150318 3.869025 1.088176 3.410357 4.670924 16 H 3.878227 2.162009 3.401948 1.084857 4.631752 17 H 3.461042 2.628395 4.603430 4.015474 1.088997 18 H 2.868644 4.234532 4.218538 5.253033 2.144503 19 H 3.830773 4.320460 2.453235 3.173477 6.063404 20 H 6.169221 6.764813 7.554978 8.053826 4.300799 6 7 8 9 10 6 C 0.000000 7 C 2.523007 0.000000 8 C 5.241875 2.820911 0.000000 9 C 1.469309 3.839966 6.633849 0.000000 10 O 6.592683 4.181976 1.361870 7.993453 0.000000 11 O 2.342046 4.865050 7.549936 1.364394 8.887302 12 O 2.404234 4.332533 7.146307 1.217375 8.502774 13 H 2.797068 2.164744 3.394234 4.234636 4.555903 14 H 4.010267 2.156943 3.390158 4.887165 4.499014 15 H 5.127579 3.420457 2.162061 6.595375 2.687872 16 H 5.897799 3.432515 2.146969 7.054506 2.568775 17 H 2.071402 2.166614 4.828421 2.577366 6.153624 18 H 1.084627 2.852932 5.248208 2.183374 6.544088 19 H 6.872286 4.617441 1.914734 8.317269 0.969360 20 H 3.160642 5.656622 8.402403 1.875988 9.751596 11 12 13 14 15 11 O 0.000000 12 O 2.257470 0.000000 13 H 4.706414 5.184525 0.000000 14 H 6.169912 4.840701 4.303417 0.000000 15 H 7.159705 7.422305 2.456605 4.955899 0.000000 16 H 8.217110 7.211053 4.963596 2.483857 4.298271 17 H 3.910723 2.513971 3.834162 2.354335 5.567720 18 H 2.473393 3.314963 2.233080 4.712766 4.687008 19 H 9.093746 8.940441 4.534546 5.272637 2.295828 20 H 0.973980 2.268535 5.660358 6.751423 8.108041 16 17 18 19 20 16 H 0.000000 17 H 4.698086 0.000000 18 H 6.276742 3.068466 0.000000 19 H 3.517039 6.705328 6.670592 0.000000 20 H 8.926266 4.416715 3.429568 9.998577 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958735 -1.049605 0.004975 2 6 0 -1.260880 1.340695 -0.002117 3 6 0 -2.335828 -1.223984 0.003793 4 6 0 -2.639809 1.181431 -0.003759 5 6 0 1.052499 0.474322 0.002683 6 6 0 2.046592 -0.436238 -0.002173 7 6 0 -0.385077 0.236468 0.001887 8 6 0 -3.184955 -0.107351 -0.000837 9 6 0 3.447934 0.005470 -0.000171 10 8 0 -4.542432 -0.216641 -0.002103 11 8 0 4.305143 -1.056001 -0.006700 12 8 0 3.848996 1.154868 0.005877 13 1 0 -0.319893 -1.927284 0.008827 14 1 0 -0.843324 2.344162 -0.004373 15 1 0 -2.758163 -2.226856 0.006602 16 1 0 -3.307999 2.036080 -0.007115 17 1 0 1.361472 1.518556 0.007724 18 1 0 1.873196 -1.506899 -0.007955 19 1 0 -4.788070 -1.154361 -0.001062 20 1 0 5.198692 -0.668441 -0.004931 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6077881 0.3491239 0.3183212 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 615.2154355870 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -573.442075464 A.U. after 12 cycles Convg = 0.2993D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000964570 RMS 0.000213342 Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.27D+00 RLast= 6.96D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00314 0.01865 0.01907 0.01930 0.01955 Eigenvalues --- 0.01967 0.01978 0.01996 0.02009 0.02288 Eigenvalues --- 0.02467 0.02683 0.02733 0.02782 0.03614 Eigenvalues --- 0.03962 0.05997 0.15109 0.15999 0.16000 Eigenvalues --- 0.16002 0.16008 0.16034 0.16177 0.17173 Eigenvalues --- 0.20691 0.22009 0.22178 0.22901 0.23535 Eigenvalues --- 0.24418 0.25014 0.25124 0.28223 0.39860 Eigenvalues --- 0.40053 0.42799 0.43312 0.43732 0.43895 Eigenvalues --- 0.43953 0.44351 0.44590 0.45006 0.45766 Eigenvalues --- 0.47612 0.48647 0.51771 0.56004 0.60703 Eigenvalues --- 0.76881 0.80980 0.88144 0.993821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.31015 -0.34483 -0.10446 0.15974 0.05775 DIIS coeff's: -0.06419 -0.01920 0.00859 -0.00356 Cosine: 0.983 > 0.500 Length: 1.427 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00321883 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62311 -0.00001 -0.00004 0.00000 -0.00004 2.62307 R2 2.66114 0.00002 -0.00010 0.00015 0.00005 2.66120 R3 2.05142 0.00014 0.00056 -0.00024 0.00032 2.05174 R4 2.62312 -0.00002 -0.00018 0.00012 -0.00006 2.62306 R5 2.66335 -0.00007 0.00002 -0.00024 -0.00022 2.66313 R6 2.05390 0.00019 0.00056 -0.00011 0.00045 2.05436 R7 2.65095 -0.00004 0.00006 -0.00017 -0.00011 2.65084 R8 2.05636 0.00025 0.00071 -0.00006 0.00065 2.05701 R9 2.64437 0.00009 0.00011 0.00011 0.00022 2.64459 R10 2.05008 0.00019 0.00057 -0.00009 0.00047 2.05056 R11 2.54753 0.00002 0.00000 0.00002 0.00002 2.54755 R12 2.75356 0.00042 0.00087 0.00024 0.00111 2.75467 R13 2.05791 0.00038 0.00074 0.00002 0.00076 2.05867 R14 2.77659 0.00073 0.00032 0.00086 0.00118 2.77777 R15 2.04965 0.00039 0.00083 0.00001 0.00084 2.05048 R16 2.57356 0.00050 0.00008 0.00024 0.00032 2.57388 R17 2.57833 -0.00091 -0.00058 -0.00132 -0.00190 2.57643 R18 2.30051 0.00029 0.00026 0.00015 0.00041 2.30092 R19 1.83182 0.00079 0.00085 0.00026 0.00111 1.83293 R20 1.84055 0.00096 0.00102 0.00037 0.00139 1.84194 A1 2.11632 -0.00001 -0.00023 0.00016 -0.00008 2.11624 A2 2.07403 0.00000 0.00050 -0.00048 0.00002 2.07405 A3 2.09284 0.00001 -0.00027 0.00033 0.00005 2.09289 A4 2.12635 -0.00003 -0.00012 -0.00004 -0.00016 2.12619 A5 2.08010 0.00005 0.00017 0.00019 0.00036 2.08046 A6 2.07673 -0.00002 -0.00005 -0.00015 -0.00020 2.07654 A7 2.09498 0.00001 0.00019 -0.00010 0.00009 2.09508 A8 2.09533 0.00001 0.00001 0.00012 0.00014 2.09547 A9 2.09287 -0.00002 -0.00020 -0.00003 -0.00023 2.09264 A10 2.08595 0.00003 0.00010 0.00008 0.00018 2.08613 A11 2.11937 0.00003 0.00014 0.00009 0.00023 2.11960 A12 2.07786 -0.00006 -0.00024 -0.00017 -0.00041 2.07745 A13 2.23605 0.00006 -0.00059 0.00081 0.00023 2.23628 A14 2.02470 -0.00002 0.00011 -0.00020 -0.00008 2.02462 A15 2.02244 -0.00004 0.00047 -0.00062 -0.00015 2.02229 A16 2.09467 -0.00005 -0.00048 0.00029 -0.00019 2.09448 A17 2.15182 -0.00000 -0.00017 -0.00007 -0.00024 2.15158 A18 2.03670 0.00005 0.00064 -0.00022 0.00043 2.03713 A19 2.05149 0.00004 0.00023 -0.00008 0.00015 2.05164 A20 2.15433 0.00005 -0.00049 0.00076 0.00027 2.15460 A21 2.07737 -0.00009 0.00026 -0.00068 -0.00042 2.07695 A22 2.09128 -0.00003 -0.00017 -0.00002 -0.00019 2.09109 A23 2.14061 0.00002 0.00014 -0.00002 0.00012 2.14072 A24 2.05130 0.00001 0.00003 0.00004 0.00007 2.05137 A25 1.94478 -0.00003 0.00060 -0.00033 0.00027 1.94505 A26 2.21186 -0.00023 -0.00099 -0.00010 -0.00108 2.21078 A27 2.12655 0.00025 0.00037 0.00043 0.00081 2.12735 A28 1.90733 0.00010 0.00000 0.00048 0.00048 1.90781 A29 1.84088 0.00000 0.00013 -0.00011 0.00002 1.84090 D1 0.00024 -0.00001 0.00015 -0.00047 -0.00031 -0.00008 D2 -3.14120 -0.00000 -0.00004 -0.00026 -0.00031 -3.14151 D3 3.14133 -0.00001 0.00059 -0.00055 0.00004 3.14137 D4 -0.00011 -0.00000 0.00039 -0.00034 0.00005 -0.00006 D5 0.00027 0.00000 -0.00044 0.00036 -0.00009 0.00018 D6 -3.14137 0.00000 -0.00049 0.00030 -0.00019 -3.14155 D7 -3.14082 0.00000 -0.00089 0.00045 -0.00044 -3.14127 D8 0.00073 0.00000 -0.00094 0.00039 -0.00054 0.00019 D9 0.00046 -0.00000 -0.00009 -0.00021 -0.00030 0.00015 D10 -3.14130 -0.00000 -0.00006 -0.00010 -0.00016 -3.14146 D11 -3.14156 0.00000 -0.00003 0.00004 0.00002 -3.14154 D12 -0.00014 0.00000 0.00001 0.00015 0.00016 0.00003 D13 -0.00062 -0.00000 0.00041 -0.00002 0.00040 -0.00022 D14 3.14101 0.00000 0.00046 0.00004 0.00049 3.14151 D15 3.14140 -0.00000 0.00034 -0.00027 0.00008 3.14148 D16 -0.00015 -0.00000 0.00039 -0.00022 0.00018 0.00002 D17 -0.00041 0.00000 0.00019 0.00022 0.00041 0.00000 D18 -3.14151 -0.00000 0.00013 -0.00007 0.00006 -3.14145 D19 3.14103 0.00000 0.00038 0.00002 0.00040 3.14143 D20 -0.00007 -0.00000 0.00033 -0.00028 0.00005 -0.00002 D21 0.00007 -0.00000 -0.00022 0.00011 -0.00011 -0.00004 D22 3.14119 0.00000 -0.00016 0.00039 0.00023 3.14142 D23 -3.14136 -0.00000 -0.00026 0.00000 -0.00025 3.14157 D24 -0.00024 0.00000 -0.00020 0.00029 0.00009 -0.00016 D25 -3.14146 -0.00000 -0.00014 0.00005 -0.00009 -3.14155 D26 0.00049 -0.00000 -0.00054 0.00013 -0.00041 0.00008 D27 0.00026 0.00001 -0.00026 0.00037 0.00011 0.00037 D28 -3.14097 0.00001 -0.00066 0.00044 -0.00022 -3.14119 D29 0.00799 -0.00002 -0.00375 -0.00175 -0.00550 0.00250 D30 -3.13364 -0.00002 -0.00379 -0.00181 -0.00560 -3.13924 D31 -3.13372 -0.00003 -0.00363 -0.00207 -0.00570 -3.13942 D32 0.00783 -0.00003 -0.00367 -0.00213 -0.00580 0.00203 D33 -3.14086 -0.00001 -0.00035 -0.00008 -0.00043 -3.14130 D34 0.00024 0.00001 0.00002 -0.00000 0.00002 0.00026 D35 0.00039 -0.00002 0.00003 -0.00016 -0.00013 0.00026 D36 3.14149 0.00001 0.00040 -0.00007 0.00032 -3.14137 D37 -0.00186 0.00001 0.00024 0.00042 0.00067 -0.00120 D38 3.14022 0.00001 0.00018 0.00013 0.00032 3.14054 D39 3.14146 0.00001 0.00022 0.00001 0.00022 -3.14150 D40 0.00033 -0.00002 -0.00013 -0.00007 -0.00021 0.00013 Item Value Threshold Converged? Maximum Force 0.000965 0.002500 YES RMS Force 0.000213 0.001667 YES Maximum Displacement 0.012825 0.010000 NO RMS Displacement 0.003219 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.409364 0.000000 3 C 1.388067 2.780905 0.000000 4 C 2.793368 1.388063 2.424475 0.000000 5 C 2.524099 2.470395 3.790759 3.759563 0.000000 6 C 3.068441 3.754797 4.453770 4.958108 1.348108 7 C 1.408244 1.409266 2.436825 2.444508 1.457707 8 C 2.417418 2.408287 1.402762 1.399456 4.277752 9 C 4.532954 4.894890 5.914652 6.200868 2.441315 10 O 3.679423 3.632664 2.425844 2.361350 5.638155 11 O 5.265541 6.059954 6.644840 7.296664 3.594326 12 O 5.289698 5.112215 6.626950 6.487883 2.877545 13 H 1.085736 3.400946 2.135233 3.878997 2.766902 14 H 3.395906 1.087119 3.868022 2.140319 2.662421 15 H 2.150667 3.869426 1.088522 3.410560 4.671990 16 H 3.878347 2.162326 3.401961 1.085108 4.632177 17 H 3.461948 2.628401 4.604139 4.015464 1.089401 18 H 2.869712 4.234946 4.219673 5.253595 2.144753 19 H 3.831627 4.321547 2.454082 3.174481 6.064933 20 H 6.171481 6.765039 7.557279 8.054372 4.301035 6 7 8 9 10 6 C 0.000000 7 C 2.523689 0.000000 8 C 5.242778 2.820896 0.000000 9 C 1.469934 3.841105 6.635141 0.000000 10 O 6.593798 4.182126 1.362038 7.994943 0.000000 11 O 2.341974 4.865658 7.551103 1.363389 8.888780 12 O 2.404349 4.332499 7.146144 1.217593 8.502719 13 H 2.798450 2.164941 3.394375 4.236767 4.556223 14 H 4.009902 2.156911 3.390693 4.886731 4.499701 15 H 5.129195 3.420804 2.162153 6.597654 2.687965 16 H 5.898397 3.432623 2.147027 7.055220 2.568755 17 H 2.071688 2.167361 4.828920 2.577578 6.154210 18 H 1.085069 2.853570 5.249212 2.184567 6.545344 19 H 6.874240 4.618346 1.915630 8.319710 0.969946 20 H 3.161343 5.657785 8.404028 1.875654 9.753507 11 12 13 14 15 11 O 0.000000 12 O 2.257269 0.000000 13 H 4.708691 5.185854 0.000000 14 H 6.168758 4.838645 4.303649 0.000000 15 H 7.162294 7.423447 2.456988 4.956542 0.000000 16 H 8.217367 7.210082 4.963885 2.484625 4.298454 17 H 3.910029 2.512798 3.835317 2.353543 5.568902 18 H 2.474451 3.315890 2.234258 4.712778 4.688586 19 H 9.096303 8.941458 4.535420 5.274059 2.296214 20 H 0.974713 2.268650 5.663329 6.750472 8.111255 16 17 18 19 20 16 H 0.000000 17 H 4.698246 0.000000 18 H 6.277575 3.069135 0.000000 19 H 3.517689 6.706807 6.672586 0.000000 20 H 8.926783 4.416342 3.431397 10.001645 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959516 -1.050199 0.001486 2 6 0 -1.260416 1.340301 -0.000734 3 6 0 -2.336672 -1.223895 0.001120 4 6 0 -2.639378 1.181607 -0.001160 5 6 0 1.052877 0.473398 0.000735 6 6 0 2.047050 -0.437103 -0.000688 7 6 0 -0.385313 0.235664 0.000456 8 6 0 -3.185323 -0.106966 -0.000205 9 6 0 3.448870 0.005172 -0.000043 10 8 0 -4.543025 -0.215568 -0.000454 11 8 0 4.306022 -1.055071 -0.002067 12 8 0 3.848451 1.155330 0.001964 13 1 0 -0.320984 -1.928320 0.002728 14 1 0 -0.841999 2.343672 -0.001436 15 1 0 -2.759771 -2.226825 0.002015 16 1 0 -3.307573 2.036577 -0.002201 17 1 0 1.361967 1.518030 0.001972 18 1 0 1.873411 -1.508187 -0.002361 19 1 0 -4.789747 -1.153610 -0.000687 20 1 0 5.200041 -0.666748 -0.001377 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6084189 0.3490423 0.3182573 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 615.1691725888 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -573.442080593 A.U. after 9 cycles Convg = 0.4766D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000427663 RMS 0.000082548 Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.29D+00 RLast= 1.21D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00281 0.01865 0.01907 0.01930 0.01955 Eigenvalues --- 0.01968 0.01978 0.01997 0.02009 0.02289 Eigenvalues --- 0.02471 0.02682 0.02734 0.02783 0.03602 Eigenvalues --- 0.03963 0.06184 0.15131 0.15818 0.16000 Eigenvalues --- 0.16001 0.16008 0.16026 0.16351 0.17115 Eigenvalues --- 0.20301 0.21998 0.22039 0.22745 0.23390 Eigenvalues --- 0.23800 0.25009 0.25324 0.27696 0.37037 Eigenvalues --- 0.39935 0.40073 0.43306 0.43641 0.43786 Eigenvalues --- 0.43901 0.43998 0.44380 0.44695 0.45008 Eigenvalues --- 0.46902 0.48172 0.49108 0.53423 0.56204 Eigenvalues --- 0.68277 0.76914 0.82317 0.988871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.44462 -0.35452 -0.21917 0.18031 -0.00233 DIIS coeff's: -0.03097 -0.03011 0.01286 -0.00351 0.00281 Cosine: 0.962 > 0.500 Length: 1.168 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00091650 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62307 0.00002 0.00009 -0.00003 0.00006 2.62313 R2 2.66120 -0.00005 -0.00002 -0.00015 -0.00018 2.66102 R3 2.05174 0.00003 0.00010 0.00004 0.00014 2.05188 R4 2.62306 -0.00000 -0.00001 -0.00001 -0.00002 2.62304 R5 2.66313 0.00003 -0.00008 0.00012 0.00004 2.66317 R6 2.05436 0.00002 0.00016 -0.00004 0.00012 2.05448 R7 2.65084 -0.00000 -0.00015 0.00007 -0.00008 2.65076 R8 2.05701 0.00002 0.00030 -0.00011 0.00018 2.05719 R9 2.64459 -0.00001 -0.00003 -0.00000 -0.00003 2.64456 R10 2.05056 0.00003 0.00019 -0.00004 0.00015 2.05071 R11 2.54755 -0.00008 -0.00008 -0.00015 -0.00024 2.54732 R12 2.75467 0.00005 0.00062 -0.00025 0.00037 2.75504 R13 2.05867 0.00010 0.00045 -0.00001 0.00044 2.05911 R14 2.77777 0.00043 0.00118 0.00036 0.00154 2.77931 R15 2.05048 0.00009 0.00041 -0.00000 0.00041 2.05089 R16 2.57388 0.00033 0.00060 0.00024 0.00085 2.57473 R17 2.57643 -0.00034 -0.00041 -0.00023 -0.00064 2.57580 R18 2.30092 0.00002 -0.00011 0.00009 -0.00002 2.30090 R19 1.83293 0.00022 0.00068 -0.00001 0.00067 1.83361 R20 1.84194 0.00031 0.00098 -0.00005 0.00092 1.84287 A1 2.11624 -0.00002 -0.00016 0.00003 -0.00013 2.11612 A2 2.07405 0.00001 0.00014 -0.00006 0.00008 2.07413 A3 2.09289 0.00000 0.00002 0.00003 0.00005 2.09294 A4 2.12619 -0.00001 -0.00014 0.00006 -0.00008 2.12611 A5 2.08046 0.00000 0.00026 -0.00017 0.00010 2.08056 A6 2.07654 0.00000 -0.00012 0.00010 -0.00002 2.07652 A7 2.09508 -0.00000 -0.00007 0.00002 -0.00004 2.09504 A8 2.09547 -0.00000 0.00010 -0.00010 -0.00000 2.09547 A9 2.09264 0.00001 -0.00003 0.00008 0.00004 2.09268 A10 2.08613 -0.00002 -0.00005 -0.00006 -0.00012 2.08601 A11 2.11960 0.00002 0.00032 -0.00008 0.00025 2.11985 A12 2.07745 -0.00000 -0.00027 0.00014 -0.00013 2.07733 A13 2.23628 -0.00000 0.00028 -0.00012 0.00017 2.23644 A14 2.02462 0.00002 -0.00012 0.00020 0.00009 2.02470 A15 2.02229 -0.00001 -0.00017 -0.00008 -0.00025 2.02204 A16 2.09448 -0.00001 -0.00022 0.00004 -0.00018 2.09430 A17 2.15158 0.00002 0.00016 0.00011 0.00027 2.15185 A18 2.03713 -0.00001 0.00006 -0.00015 -0.00009 2.03703 A19 2.05164 0.00002 0.00024 -0.00004 0.00020 2.05184 A20 2.15460 -0.00003 0.00004 -0.00012 -0.00007 2.15453 A21 2.07695 0.00000 -0.00028 0.00016 -0.00012 2.07682 A22 2.09109 0.00002 0.00018 -0.00001 0.00017 2.09126 A23 2.14072 0.00002 0.00013 -0.00005 0.00008 2.14080 A24 2.05137 -0.00004 -0.00030 0.00006 -0.00025 2.05112 A25 1.94505 -0.00001 -0.00023 0.00012 -0.00011 1.94494 A26 2.21078 -0.00008 -0.00041 -0.00009 -0.00050 2.21028 A27 2.12735 0.00009 0.00065 -0.00003 0.00062 2.12797 A28 1.90781 -0.00004 -0.00030 -0.00008 -0.00038 1.90743 A29 1.84090 0.00005 0.00048 -0.00010 0.00038 1.84127 D1 -0.00008 0.00000 -0.00007 0.00014 0.00007 -0.00001 D2 -3.14151 0.00000 0.00002 -0.00004 -0.00002 -3.14152 D3 3.14137 0.00000 -0.00022 0.00029 0.00006 3.14143 D4 -0.00006 -0.00000 -0.00014 0.00010 -0.00003 -0.00009 D5 0.00018 -0.00000 0.00015 -0.00022 -0.00007 0.00011 D6 -3.14155 0.00000 0.00003 0.00003 0.00007 -3.14149 D7 -3.14127 -0.00000 0.00031 -0.00037 -0.00006 -3.14132 D8 0.00019 0.00000 0.00019 -0.00012 0.00008 0.00026 D9 0.00015 -0.00000 0.00012 -0.00021 -0.00009 0.00006 D10 -3.14146 -0.00000 0.00007 -0.00015 -0.00009 -3.14155 D11 -3.14154 -0.00000 0.00002 -0.00007 -0.00005 -3.14159 D12 0.00003 -0.00000 -0.00003 -0.00001 -0.00004 -0.00001 D13 -0.00022 0.00000 -0.00018 0.00026 0.00008 -0.00014 D14 3.14151 -0.00000 -0.00007 0.00002 -0.00005 3.14146 D15 3.14148 0.00000 -0.00008 0.00011 0.00004 3.14151 D16 0.00002 -0.00000 0.00003 -0.00013 -0.00009 -0.00007 D17 0.00000 -0.00000 0.00001 -0.00009 -0.00008 -0.00008 D18 -3.14145 -0.00000 0.00007 -0.00019 -0.00012 -3.14157 D19 3.14143 -0.00000 -0.00008 0.00009 0.00001 3.14144 D20 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00005 D21 -0.00004 0.00000 -0.00003 0.00012 0.00009 0.00005 D22 3.14142 0.00000 -0.00009 0.00022 0.00013 3.14154 D23 3.14157 0.00000 0.00002 0.00006 0.00008 -3.14153 D24 -0.00016 0.00000 -0.00004 0.00016 0.00012 -0.00003 D25 -3.14155 -0.00000 -0.00006 0.00003 -0.00003 -3.14158 D26 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D27 0.00037 -0.00001 0.00038 -0.00063 -0.00025 0.00011 D28 -3.14119 -0.00000 0.00044 -0.00063 -0.00019 -3.14138 D29 0.00250 -0.00001 -0.00098 -0.00066 -0.00164 0.00085 D30 -3.13924 -0.00001 -0.00110 -0.00041 -0.00151 -3.14075 D31 -3.13942 -0.00000 -0.00142 -0.00000 -0.00142 -3.14084 D32 0.00203 -0.00000 -0.00154 0.00025 -0.00129 0.00074 D33 -3.14130 -0.00000 -0.00005 -0.00006 -0.00011 -3.14141 D34 0.00026 -0.00000 0.00002 -0.00008 -0.00006 0.00020 D35 0.00026 -0.00000 -0.00011 -0.00006 -0.00017 0.00009 D36 -3.14137 -0.00000 -0.00003 -0.00008 -0.00012 -3.14149 D37 -0.00120 0.00001 0.00020 0.00024 0.00044 -0.00075 D38 3.14054 0.00001 0.00025 0.00014 0.00040 3.14094 D39 -3.14150 -0.00000 -0.00010 0.00001 -0.00009 -3.14159 D40 0.00013 -0.00000 -0.00016 0.00003 -0.00014 -0.00001 Item Value Threshold Converged? Maximum Force 0.000428 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.003048 0.010000 YES RMS Displacement 0.000917 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3881 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4082 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3881 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4093 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4028 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0885 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3995 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3481 -DE/DX = -0.0001 ! ! R12 R(5,7) 1.4577 -DE/DX = 0.0 ! ! R13 R(5,17) 1.0894 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.4699 -DE/DX = 0.0004 ! ! R15 R(6,18) 1.0851 -DE/DX = 0.0001 ! ! R16 R(8,10) 1.362 -DE/DX = 0.0003 ! ! R17 R(9,11) 1.3634 -DE/DX = -0.0003 ! ! R18 R(9,12) 1.2176 -DE/DX = 0.0 ! ! R19 R(10,19) 0.9699 -DE/DX = 0.0002 ! ! R20 R(11,20) 0.9747 -DE/DX = 0.0003 ! ! A1 A(3,1,7) 121.2518 -DE/DX = 0.0 ! ! A2 A(3,1,13) 118.8345 -DE/DX = 0.0 ! ! A3 A(7,1,13) 119.9138 -DE/DX = 0.0 ! ! A4 A(4,2,7) 121.8217 -DE/DX = 0.0 ! ! A5 A(4,2,14) 119.2015 -DE/DX = 0.0 ! ! A6 A(7,2,14) 118.9767 -DE/DX = 0.0 ! ! A7 A(1,3,8) 120.0392 -DE/DX = 0.0 ! ! A8 A(1,3,15) 120.0616 -DE/DX = 0.0 ! ! A9 A(8,3,15) 119.8992 -DE/DX = 0.0 ! ! A10 A(2,4,8) 119.5263 -DE/DX = 0.0 ! ! A11 A(2,4,16) 121.4443 -DE/DX = 0.0 ! ! A12 A(8,4,16) 119.0294 -DE/DX = 0.0 ! ! A13 A(6,5,7) 128.1292 -DE/DX = 0.0 ! ! A14 A(6,5,17) 116.002 -DE/DX = 0.0 ! ! A15 A(7,5,17) 115.8688 -DE/DX = 0.0 ! ! A16 A(5,6,9) 120.0048 -DE/DX = 0.0 ! ! A17 A(5,6,18) 123.2763 -DE/DX = 0.0 ! ! A18 A(9,6,18) 116.7189 -DE/DX = 0.0 ! ! A19 A(1,7,2) 117.5503 -DE/DX = 0.0 ! ! A20 A(1,7,5) 123.4493 -DE/DX = 0.0 ! ! A21 A(2,7,5) 119.0004 -DE/DX = 0.0 ! ! A22 A(3,8,4) 119.8107 -DE/DX = 0.0 ! ! A23 A(3,8,10) 122.6545 -DE/DX = 0.0 ! ! A24 A(4,8,10) 117.5348 -DE/DX = 0.0 ! ! A25 A(6,9,11) 111.4432 -DE/DX = 0.0 ! ! A26 A(6,9,12) 126.6684 -DE/DX = -0.0001 ! ! A27 A(11,9,12) 121.8884 -DE/DX = 0.0001 ! ! A28 A(8,10,19) 109.3094 -DE/DX = 0.0 ! ! A29 A(9,11,20) 105.4756 -DE/DX = 0.0 ! ! D1 D(7,1,3,8) -0.0044 -DE/DX = 0.0 ! ! D2 D(7,1,3,15) -179.995 -DE/DX = 0.0 ! ! D3 D(13,1,3,8) 179.9873 -DE/DX = 0.0 ! ! D4 D(13,1,3,15) -0.0033 -DE/DX = 0.0 ! ! D5 D(3,1,7,2) 0.0104 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) -179.9977 -DE/DX = 0.0 ! ! D7 D(13,1,7,2) -179.9812 -DE/DX = 0.0 ! ! D8 D(13,1,7,5) 0.0106 -DE/DX = 0.0 ! ! D9 D(7,2,4,8) 0.0089 -DE/DX = 0.0 ! ! D10 D(7,2,4,16) -179.9924 -DE/DX = 0.0 ! ! D11 D(14,2,4,8) -179.9973 -DE/DX = 0.0 ! ! D12 D(14,2,4,16) 0.0015 -DE/DX = 0.0 ! ! D13 D(4,2,7,1) -0.0127 -DE/DX = 0.0 ! ! D14 D(4,2,7,5) 179.9951 -DE/DX = 0.0 ! ! D15 D(14,2,7,1) 179.9934 -DE/DX = 0.0 ! ! D16 D(14,2,7,5) 0.0012 -DE/DX = 0.0 ! ! D17 D(1,3,8,4) 0.0002 -DE/DX = 0.0 ! ! D18 D(1,3,8,10) -179.9916 -DE/DX = 0.0 ! ! D19 D(15,3,8,4) 179.9909 -DE/DX = 0.0 ! ! D20 D(15,3,8,10) -0.001 -DE/DX = 0.0 ! ! D21 D(2,4,8,3) -0.0024 -DE/DX = 0.0 ! ! D22 D(2,4,8,10) 179.9899 -DE/DX = 0.0 ! ! D23 D(16,4,8,3) -180.0012 -DE/DX = 0.0 ! ! D24 D(16,4,8,10) -0.0089 -DE/DX = 0.0 ! ! D25 D(7,5,6,9) -179.9975 -DE/DX = 0.0 ! ! D26 D(7,5,6,18) 0.0046 -DE/DX = 0.0 ! ! D27 D(17,5,6,9) 0.0211 -DE/DX = 0.0 ! ! D28 D(17,5,6,18) -179.9769 -DE/DX = 0.0 ! ! D29 D(6,5,7,1) 0.143 -DE/DX = 0.0 ! ! D30 D(6,5,7,2) -179.8653 -DE/DX = 0.0 ! ! D31 D(17,5,7,1) -179.8756 -DE/DX = 0.0 ! ! D32 D(17,5,7,2) 0.1162 -DE/DX = 0.0 ! ! D33 D(5,6,9,11) -179.9831 -DE/DX = 0.0 ! ! D34 D(5,6,9,12) 0.0147 -DE/DX = 0.0 ! ! D35 D(18,6,9,11) 0.015 -DE/DX = 0.0 ! ! D36 D(18,6,9,12) -179.9872 -DE/DX = 0.0 ! ! D37 D(3,8,10,19) -0.0685 -DE/DX = 0.0 ! ! D38 D(4,8,10,19) 179.9395 -DE/DX = 0.0 ! ! D39 D(6,9,11,20) -179.9948 -DE/DX = 0.0 ! ! D40 D(12,9,11,20) 0.0074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.409364 0.000000 3 C 1.388067 2.780905 0.000000 4 C 2.793368 1.388063 2.424475 0.000000 5 C 2.524099 2.470395 3.790759 3.759563 0.000000 6 C 3.068441 3.754797 4.453770 4.958108 1.348108 7 C 1.408244 1.409266 2.436825 2.444508 1.457707 8 C 2.417418 2.408287 1.402762 1.399456 4.277752 9 C 4.532954 4.894890 5.914652 6.200868 2.441315 10 O 3.679423 3.632664 2.425844 2.361350 5.638155 11 O 5.265541 6.059954 6.644840 7.296664 3.594326 12 O 5.289698 5.112215 6.626950 6.487883 2.877545 13 H 1.085736 3.400946 2.135233 3.878997 2.766902 14 H 3.395906 1.087119 3.868022 2.140319 2.662421 15 H 2.150667 3.869426 1.088522 3.410560 4.671990 16 H 3.878347 2.162326 3.401961 1.085108 4.632177 17 H 3.461948 2.628401 4.604139 4.015464 1.089401 18 H 2.869712 4.234946 4.219673 5.253595 2.144753 19 H 3.831627 4.321547 2.454082 3.174481 6.064933 20 H 6.171481 6.765039 7.557279 8.054372 4.301035 6 7 8 9 10 6 C 0.000000 7 C 2.523689 0.000000 8 C 5.242778 2.820896 0.000000 9 C 1.469934 3.841105 6.635141 0.000000 10 O 6.593798 4.182126 1.362038 7.994943 0.000000 11 O 2.341974 4.865658 7.551103 1.363389 8.888780 12 O 2.404349 4.332499 7.146144 1.217593 8.502719 13 H 2.798450 2.164941 3.394375 4.236767 4.556223 14 H 4.009902 2.156911 3.390693 4.886731 4.499701 15 H 5.129195 3.420804 2.162153 6.597654 2.687965 16 H 5.898397 3.432623 2.147027 7.055220 2.568755 17 H 2.071688 2.167361 4.828920 2.577578 6.154210 18 H 1.085069 2.853570 5.249212 2.184567 6.545344 19 H 6.874240 4.618346 1.915630 8.319710 0.969946 20 H 3.161343 5.657785 8.404028 1.875654 9.753507 11 12 13 14 15 11 O 0.000000 12 O 2.257269 0.000000 13 H 4.708691 5.185854 0.000000 14 H 6.168758 4.838645 4.303649 0.000000 15 H 7.162294 7.423447 2.456988 4.956542 0.000000 16 H 8.217367 7.210082 4.963885 2.484625 4.298454 17 H 3.910029 2.512798 3.835317 2.353543 5.568902 18 H 2.474451 3.315890 2.234258 4.712778 4.688586 19 H 9.096303 8.941458 4.535420 5.274059 2.296214 20 H 0.974713 2.268650 5.663329 6.750472 8.111255 16 17 18 19 20 16 H 0.000000 17 H 4.698246 0.000000 18 H 6.277575 3.069135 0.000000 19 H 3.517689 6.706807 6.672586 0.000000 20 H 8.926783 4.416342 3.431397 10.001645 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959516 -1.050199 0.001486 2 6 0 -1.260416 1.340301 -0.000734 3 6 0 -2.336672 -1.223895 0.001120 4 6 0 -2.639378 1.181607 -0.001160 5 6 0 1.052877 0.473398 0.000735 6 6 0 2.047050 -0.437103 -0.000688 7 6 0 -0.385313 0.235664 0.000456 8 6 0 -3.185323 -0.106966 -0.000205 9 6 0 3.448870 0.005172 -0.000043 10 8 0 -4.543025 -0.215568 -0.000454 11 8 0 4.306022 -1.055071 -0.002067 12 8 0 3.848451 1.155330 0.001964 13 1 0 -0.320984 -1.928320 0.002728 14 1 0 -0.841999 2.343672 -0.001436 15 1 0 -2.759771 -2.226825 0.002015 16 1 0 -3.307573 2.036577 -0.002201 17 1 0 1.361967 1.518030 0.001972 18 1 0 1.873411 -1.508187 -0.002361 19 1 0 -4.789747 -1.153610 -0.000687 20 1 0 5.200041 -0.666748 -0.001377 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6084189 0.3490423 0.3182573 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19577 -19.18481 -19.12441 -10.30976 -10.26726 Alpha occ. eigenvalues -- -10.21034 -10.20840 -10.20588 -10.20554 -10.20538 Alpha occ. eigenvalues -- -10.19776 -10.19442 -1.09089 -1.07677 -0.99924 Alpha occ. eigenvalues -- -0.86876 -0.80422 -0.76309 -0.74601 -0.66667 Alpha occ. eigenvalues -- -0.63659 -0.61238 -0.56108 -0.54924 -0.52045 Alpha occ. eigenvalues -- -0.47988 -0.47252 -0.46631 -0.45255 -0.43589 Alpha occ. eigenvalues -- -0.43315 -0.42171 -0.40761 -0.39444 -0.38810 Alpha occ. eigenvalues -- -0.36541 -0.36226 -0.34911 -0.30992 -0.28803 Alpha occ. eigenvalues -- -0.26707 -0.26666 -0.22006 Alpha virt. eigenvalues -- -0.06036 -0.01387 0.02911 0.05498 0.08588 Alpha virt. eigenvalues -- 0.08932 0.10081 0.10738 0.13974 0.15706 Alpha virt. eigenvalues -- 0.16943 0.18259 0.20889 0.22480 0.25371 Alpha virt. eigenvalues -- 0.26985 0.29050 0.30930 0.32037 0.33300 Alpha virt. eigenvalues -- 0.36179 0.41011 0.43472 0.50086 0.50146 Alpha virt. eigenvalues -- 0.50981 0.52859 0.53166 0.54477 0.57394 Alpha virt. eigenvalues -- 0.57785 0.57793 0.57901 0.59173 0.60179 Alpha virt. eigenvalues -- 0.61336 0.62007 0.63808 0.64319 0.65099 Alpha virt. eigenvalues -- 0.69288 0.69662 0.71174 0.73526 0.75736 Alpha virt. eigenvalues -- 0.77617 0.79661 0.81664 0.82198 0.84449 Alpha virt. eigenvalues -- 0.85775 0.87412 0.88854 0.89260 0.91235 Alpha virt. eigenvalues -- 0.92966 0.93142 0.94483 0.94579 0.96150 Alpha virt. eigenvalues -- 0.96755 1.01825 1.03106 1.04259 1.04519 Alpha virt. eigenvalues -- 1.08722 1.09494 1.15356 1.17344 1.18484 Alpha virt. eigenvalues -- 1.22811 1.22944 1.26436 1.29239 1.30132 Alpha virt. eigenvalues -- 1.33364 1.35825 1.35933 1.41000 1.41033 Alpha virt. eigenvalues -- 1.44080 1.44723 1.46662 1.49605 1.50272 Alpha virt. eigenvalues -- 1.56052 1.56954 1.67994 1.71722 1.72214 Alpha virt. eigenvalues -- 1.73008 1.75629 1.78197 1.79266 1.80121 Alpha virt. eigenvalues -- 1.80752 1.84292 1.86347 1.87521 1.90839 Alpha virt. eigenvalues -- 1.92674 1.92998 1.96154 1.97440 2.01418 Alpha virt. eigenvalues -- 2.03925 2.05385 2.05489 2.07988 2.12173 Alpha virt. eigenvalues -- 2.12548 2.21261 2.22786 2.25021 2.25614 Alpha virt. eigenvalues -- 2.29214 2.30280 2.37632 2.39047 2.44374 Alpha virt. eigenvalues -- 2.45487 2.47782 2.50161 2.52083 2.56579 Alpha virt. eigenvalues -- 2.61137 2.63870 2.64006 2.65509 2.69044 Alpha virt. eigenvalues -- 2.74427 2.78291 2.81791 2.88949 2.92263 Alpha virt. eigenvalues -- 2.95609 2.99471 3.08119 3.12014 3.23939 Alpha virt. eigenvalues -- 3.41882 3.83837 3.92534 4.06475 4.10149 Alpha virt. eigenvalues -- 4.10677 4.14097 4.24809 4.31508 4.32771 Alpha virt. eigenvalues -- 4.44844 4.53772 4.75165 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.176724 2 C -0.193555 3 C -0.194171 4 C -0.160794 5 C -0.148935 6 C -0.198520 7 C 0.165654 8 C 0.358751 9 C 0.568377 10 O -0.632664 11 O -0.590825 12 O -0.490328 13 H 0.140568 14 H 0.144862 15 H 0.127388 16 H 0.149031 17 H 0.167441 18 H 0.146189 19 H 0.412355 20 H 0.405900 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036156 2 C -0.048693 3 C -0.066784 4 C -0.011762 5 C 0.018506 6 C -0.052331 7 C 0.165654 8 C 0.358751 9 C 0.568377 10 O -0.220309 11 O -0.184925 12 O -0.490328 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3158.6754 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5986 Y= -2.5098 Z= -0.0023 Tot= 3.6127 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H8O3\MILO\03-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\4_hydroxycinnamic_acid_4069\\0,1\C,1.1 218107484,-0.8742277298,0.0292723259\C,1.0086460471,1.511323675,-0.289 1209317\C,2.5040136264,-0.8246831646,-0.0881657084\C,2.3900601999,1.57 58330821,-0.4085031728\C,-1.1150242735,0.2950851659,0.0479813735\C,-1. 9355379602,-0.7533019062,0.2601976178\C,0.3380633305,0.2917248284,-0.0 679224684\C,3.1465263071,0.4027402068,-0.3080556426\C,-3.3879186453,-0 .5442084751,0.347238462\O,4.4984808489,0.5128169192,-0.4315500098\O,-4 .0482099718,-1.7171025919,0.5644106548\O,-3.9772061065,0.5164544419,0. 2459100724\H,0.6448127636,-1.8346793016,0.1990591993\H,0.4261793379,2. 4258343444,-0.3680531895\H,3.0909862681,-1.738043044,-0.009950057\H,2. 9001328917,2.5183451035,-0.5786690026\H,-1.5973341025,1.2670863269,-0. 0489000251\H,-1.5816922554,-1.7726793357,0.3743821786\H,4.9012308841,- 0.3650346959,-0.3423105232\H,-4.9926702347,-1.4798936471,0.6067445491\ \Version=IA64L-G03RevC.02\State=1-A\HF=-573.4420806\RMSD=4.766e-09\RMS F=1.608e-04\Dipole=1.1730032,-0.802514,0.0176587\PG=C01 [X(C9H8O3)]\\@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 4 minutes 23.2 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:12:51 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4055.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5330. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------------- 4_hydroxycinnamic_acid_4069 --------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.1218107484,-0.8742277298,0.0292723259 C,0,1.0086460471,1.511323675,-0.2891209317 C,0,2.5040136264,-0.8246831646,-0.0881657084 C,0,2.3900601999,1.5758330821,-0.4085031728 C,0,-1.1150242735,0.2950851659,0.0479813735 C,0,-1.9355379602,-0.7533019062,0.2601976178 C,0,0.3380633305,0.2917248284,-0.0679224684 C,0,3.1465263071,0.4027402068,-0.3080556426 C,0,-3.3879186453,-0.5442084751,0.347238462 O,0,4.4984808489,0.5128169192,-0.4315500098 O,0,-4.0482099718,-1.7171025919,0.5644106548 O,0,-3.9772061065,0.5164544419,0.2459100724 H,0,0.6448127636,-1.8346793016,0.1990591993 H,0,0.4261793379,2.4258343444,-0.3680531895 H,0,3.0909862681,-1.738043044,-0.009950057 H,0,2.9001328917,2.5183451035,-0.5786690026 H,0,-1.5973341025,1.2670863269,-0.0489000251 H,0,-1.5816922554,-1.7726793357,0.3743821786 H,0,4.9012308841,-0.3650346959,-0.3423105232 H,0,-4.9926702347,-1.4798936471,0.6067445491 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.409364 0.000000 3 C 1.388067 2.780905 0.000000 4 C 2.793368 1.388063 2.424475 0.000000 5 C 2.524099 2.470395 3.790759 3.759563 0.000000 6 C 3.068441 3.754797 4.453770 4.958108 1.348108 7 C 1.408244 1.409266 2.436825 2.444508 1.457707 8 C 2.417418 2.408287 1.402762 1.399456 4.277752 9 C 4.532954 4.894890 5.914652 6.200868 2.441315 10 O 3.679423 3.632664 2.425844 2.361350 5.638155 11 O 5.265541 6.059954 6.644840 7.296664 3.594326 12 O 5.289698 5.112215 6.626950 6.487883 2.877545 13 H 1.085736 3.400946 2.135233 3.878997 2.766902 14 H 3.395906 1.087119 3.868022 2.140319 2.662421 15 H 2.150667 3.869426 1.088522 3.410560 4.671990 16 H 3.878347 2.162326 3.401961 1.085108 4.632177 17 H 3.461948 2.628401 4.604139 4.015464 1.089401 18 H 2.869712 4.234946 4.219673 5.253595 2.144753 19 H 3.831627 4.321547 2.454082 3.174481 6.064933 20 H 6.171481 6.765039 7.557279 8.054372 4.301035 6 7 8 9 10 6 C 0.000000 7 C 2.523689 0.000000 8 C 5.242778 2.820896 0.000000 9 C 1.469934 3.841105 6.635141 0.000000 10 O 6.593798 4.182126 1.362038 7.994943 0.000000 11 O 2.341974 4.865658 7.551103 1.363389 8.888780 12 O 2.404349 4.332499 7.146144 1.217593 8.502719 13 H 2.798450 2.164941 3.394375 4.236767 4.556223 14 H 4.009902 2.156911 3.390693 4.886731 4.499701 15 H 5.129195 3.420804 2.162153 6.597654 2.687965 16 H 5.898397 3.432623 2.147027 7.055220 2.568755 17 H 2.071688 2.167361 4.828920 2.577578 6.154210 18 H 1.085069 2.853570 5.249212 2.184567 6.545344 19 H 6.874240 4.618346 1.915630 8.319710 0.969946 20 H 3.161343 5.657785 8.404028 1.875654 9.753507 11 12 13 14 15 11 O 0.000000 12 O 2.257269 0.000000 13 H 4.708691 5.185854 0.000000 14 H 6.168758 4.838645 4.303649 0.000000 15 H 7.162294 7.423447 2.456988 4.956542 0.000000 16 H 8.217367 7.210082 4.963885 2.484625 4.298454 17 H 3.910029 2.512798 3.835317 2.353543 5.568902 18 H 2.474451 3.315890 2.234258 4.712778 4.688586 19 H 9.096303 8.941458 4.535420 5.274059 2.296214 20 H 0.974713 2.268650 5.663329 6.750472 8.111255 16 17 18 19 20 16 H 0.000000 17 H 4.698246 0.000000 18 H 6.277575 3.069135 0.000000 19 H 3.517689 6.706807 6.672586 0.000000 20 H 8.926783 4.416342 3.431397 10.001645 0.000000 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959516 -1.050199 0.001486 2 6 0 -1.260416 1.340301 -0.000734 3 6 0 -2.336672 -1.223895 0.001120 4 6 0 -2.639378 1.181607 -0.001160 5 6 0 1.052877 0.473398 0.000735 6 6 0 2.047050 -0.437103 -0.000688 7 6 0 -0.385313 0.235664 0.000456 8 6 0 -3.185323 -0.106966 -0.000205 9 6 0 3.448870 0.005172 -0.000043 10 8 0 -4.543025 -0.215568 -0.000454 11 8 0 4.306022 -1.055071 -0.002067 12 8 0 3.848451 1.155330 0.001964 13 1 0 -0.320984 -1.928320 0.002728 14 1 0 -0.841999 2.343672 -0.001436 15 1 0 -2.759771 -2.226825 0.002015 16 1 0 -3.307573 2.036577 -0.002201 17 1 0 1.361967 1.518030 0.001972 18 1 0 1.873411 -1.508187 -0.002361 19 1 0 -4.789747 -1.153610 -0.000687 20 1 0 5.200041 -0.666748 -0.001377 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6084189 0.3490423 0.3182573 148 basis functions, 228 primitive gaussians, 148 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 615.1691725888 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -569.683396136 A.U. after 13 cycles Convg = 0.3256D-08 -V/T = 2.0082 S**2 = 0.0000 NROrb= 148 NOA= 43 NOB= 43 NVA= 105 NVB= 105 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 = 92.2602 Anisotropy = 152.9422 XX= 54.4238 YX= 32.3006 ZX= -0.0876 XY= 32.2405 YY= 28.1355 ZY= 0.1944 XZ= 0.0135 YZ= 0.2651 ZZ= 194.2213 Eigenvalues: 6.4347 76.1243 194.2217 2 C Isotropic = 84.5877 Anisotropy = 144.1213 XX= 64.7049 YX= -19.1034 ZX= -0.0313 XY= -21.1000 YY= 8.3898 ZY= 0.1496 XZ= 0.0231 YZ= 0.1190 ZZ= 180.6685 Eigenvalues: 1.9507 71.1440 180.6686 3 C Isotropic = 103.7964 Anisotropy = 112.2559 XX= 91.5891 YX= -26.1111 ZX= -0.0011 XY= -21.7173 YY= 41.1666 ZY= 0.1280 XZ= 0.0131 YZ= 0.1693 ZZ= 178.6335 Eigenvalues: 31.6287 101.1268 178.6336 4 C Isotropic = 102.3349 Anisotropy = 127.6415 XX= 69.2105 YX= 30.0853 ZX= -0.0769 XY= 24.4112 YY= 50.3651 ZY= 0.1322 XZ= -0.0686 YZ= 0.1409 ZZ= 187.4290 Eigenvalues: 30.9562 88.6193 187.4292 5 C Isotropic = 75.5492 Anisotropy = 139.6620 XX= 42.4357 YX= -46.3755 ZX= -0.0182 XY= -43.8294 YY= 15.5550 ZY= -0.2034 XZ= -0.0246 YZ= -0.2544 ZZ= 168.6568 Eigenvalues: -18.0673 76.0577 168.6572 6 C Isotropic = 103.0220 Anisotropy = 101.3096 XX= 74.8445 YX= -48.7970 ZX= -0.0742 XY= -40.7347 YY= 63.6601 ZY= -0.1646 XZ= 0.0777 YZ= -0.1861 ZZ= 170.5614 Eigenvalues: 24.1384 114.3659 170.5617 7 C Isotropic = 93.7285 Anisotropy = 152.6707 XX= 23.7818 YX= -2.6538 ZX= -0.0358 XY= -2.7120 YY= 61.8950 ZY= 0.1033 XZ= -0.0799 YZ= 0.1423 ZZ= 195.5088 Eigenvalues: 23.5938 62.0828 195.5090 8 C Isotropic = 64.0173 Anisotropy = 128.3257 XX= -4.3597 YX= -12.6451 ZX= -0.0397 XY= -7.0891 YY= 46.8440 ZY= 0.0858 XZ= -0.0791 YZ= 0.0694 ZZ= 149.5677 Eigenvalues: -6.1954 48.6795 149.5678 9 C Isotropic = 55.5774 Anisotropy = 81.7070 XX= -11.5344 YX= 30.6159 ZX= 0.0689 XY= 53.3218 YY= 68.2180 ZY= -0.0872 XZ= 0.1107 YZ= -0.0749 ZZ= 110.0485 Eigenvalues: -29.5504 86.2338 110.0487 10 O Isotropic = 222.4425 Anisotropy = 51.2231 XX= 244.7551 YX= -11.6838 ZX= 0.0032 XY= -1.8557 YY= 165.9814 ZY= 0.0237 XZ= -0.0744 YZ= 0.1149 ZZ= 256.5911 Eigenvalues: 165.4038 245.3325 256.5913 11 O Isotropic = 157.7101 Anisotropy = 172.7159 XX= 130.2611 YX= -68.6599 ZX= -0.1268 XY= -184.1766 YY= 160.7755 ZY= -0.0335 XZ= -0.3380 YZ= -0.0270 ZZ= 182.0938 Eigenvalues: 18.1825 182.0939 272.8541 12 O Isotropic = -34.7938 Anisotropy = 519.3071 XX= -170.7153 YX= -7.8257 ZX= 0.0546 XY= -6.0203 YY= -245.0752 ZY= -1.0091 XZ= -0.0033 YZ= -0.9936 ZZ= 311.4092 Eigenvalues: -245.7161 -170.0762 311.4110 13 H Isotropic = 24.0819 Anisotropy = 6.5638 XX= 28.0359 YX= 1.4803 ZX= -0.0010 XY= 0.9031 YY= 25.0917 ZY= -0.0025 XZ= -0.0082 YZ= -0.0150 ZZ= 19.1181 Eigenvalues: 19.1181 24.6698 28.4578 14 H Isotropic = 24.5971 Anisotropy = 4.6332 XX= 27.4254 YX= -0.7639 ZX= 0.0026 XY= -0.6884 YY= 25.6618 ZY= -0.0021 XZ= 0.0028 YZ= -0.0011 ZZ= 20.7042 Eigenvalues: 20.7042 25.4013 27.6860 15 H Isotropic = 25.6043 Anisotropy = 3.1579 XX= 27.5833 YX= -0.1958 ZX= 0.0019 XY= -0.2577 YY= 27.3023 ZY= -0.0048 XZ= 0.0040 YZ= -0.0022 ZZ= 21.9274 Eigenvalues: 21.9274 27.1760 27.7096 16 H Isotropic = 24.9724 Anisotropy = 3.4773 XX= 26.5833 YX= 0.2695 ZX= 0.0016 XY= 0.1560 YY= 27.2266 ZY= -0.0047 XZ= 0.0012 YZ= -0.0057 ZZ= 21.1073 Eigenvalues: 21.1073 26.5193 27.2906 17 H Isotropic = 24.1090 Anisotropy = 7.4476 XX= 28.2141 YX= -2.4662 ZX= -0.0009 XY= -1.7175 YY= 23.9857 ZY= 0.0012 XZ= 0.0034 YZ= -0.0002 ZZ= 20.1273 Eigenvalues: 20.1273 23.1257 29.0741 18 H Isotropic = 25.4705 Anisotropy = 7.0677 XX= 29.6062 YX= -2.8386 ZX= -0.0065 XY= -0.2972 YY= 25.9155 ZY= 0.0029 XZ= -0.0169 YZ= 0.0141 ZZ= 20.8900 Eigenvalues: 20.8900 25.3393 30.1824 19 H Isotropic = 28.1992 Anisotropy = 12.8967 XX= 29.7487 YX= 4.8798 ZX= 0.0031 XY= 4.8052 YY= 33.4700 ZY= 0.0010 XZ= 0.0093 YZ= 0.0062 ZZ= 21.3790 Eigenvalues: 21.3790 26.4217 36.7970 20 H Isotropic = 26.8778 Anisotropy = 12.0046 XX= 34.7857 YX= 0.3042 ZX= 0.0001 XY= -2.6116 YY= 20.9046 ZY= -0.0084 XZ= -0.0048 YZ= -0.0087 ZZ= 24.9432 Eigenvalues: 20.8093 24.9432 34.8809 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16399 -19.15144 -19.09839 -10.30101 -10.26285 Alpha occ. eigenvalues -- -10.20479 -10.20373 -10.20220 -10.20045 -10.19967 Alpha occ. eigenvalues -- -10.19170 -10.18818 -1.13378 -1.11197 -1.04187 Alpha occ. eigenvalues -- -0.90538 -0.83703 -0.79312 -0.77665 -0.69238 Alpha occ. eigenvalues -- -0.66222 -0.63614 -0.58394 -0.56764 -0.54406 Alpha occ. eigenvalues -- -0.49934 -0.49330 -0.47549 -0.46671 -0.45452 Alpha occ. eigenvalues -- -0.45445 -0.44086 -0.41549 -0.41201 -0.39239 Alpha occ. eigenvalues -- -0.37834 -0.37484 -0.35956 -0.31456 -0.29918 Alpha occ. eigenvalues -- -0.28226 -0.27520 -0.23009 Alpha virt. eigenvalues -- -0.05481 -0.00687 0.03825 0.09394 0.11109 Alpha virt. eigenvalues -- 0.11211 0.12734 0.13653 0.16981 0.18239 Alpha virt. eigenvalues -- 0.18975 0.20852 0.23567 0.24891 0.28092 Alpha virt. eigenvalues -- 0.30047 0.31361 0.34513 0.36143 0.37517 Alpha virt. eigenvalues -- 0.39129 0.46184 0.49834 0.58211 0.60252 Alpha virt. eigenvalues -- 0.65017 0.69063 0.70367 0.71790 0.73488 Alpha virt. eigenvalues -- 0.74569 0.76736 0.77010 0.78636 0.80863 Alpha virt. eigenvalues -- 0.81706 0.82153 0.83477 0.83513 0.86729 Alpha virt. eigenvalues -- 0.87859 0.89833 0.90650 0.95378 0.97869 Alpha virt. eigenvalues -- 0.99323 0.99877 1.00754 1.06514 1.07928 Alpha virt. eigenvalues -- 1.13448 1.14652 1.17285 1.19500 1.21288 Alpha virt. eigenvalues -- 1.26018 1.35753 1.36476 1.41356 1.43392 Alpha virt. eigenvalues -- 1.45440 1.47762 1.48496 1.49955 1.52673 Alpha virt. eigenvalues -- 1.56740 1.60518 1.60598 1.64944 1.65638 Alpha virt. eigenvalues -- 1.68440 1.71403 1.75797 1.79508 1.84513 Alpha virt. eigenvalues -- 1.93840 1.99735 2.03183 2.04438 2.05225 Alpha virt. eigenvalues -- 2.06872 2.07866 2.12797 2.17575 2.26110 Alpha virt. eigenvalues -- 2.28852 2.30907 2.37892 2.40888 2.42066 Alpha virt. eigenvalues -- 2.48922 2.56631 2.61902 2.64570 2.65692 Alpha virt. eigenvalues -- 2.70754 2.75849 2.77506 2.79096 2.79713 Alpha virt. eigenvalues -- 2.84807 2.88809 3.17508 3.41372 3.52212 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.117137 2 C -0.105759 3 C -0.162003 4 C -0.132467 5 C -0.032513 6 C -0.240751 7 C -0.116315 8 C 0.271364 9 C 0.637310 10 O -0.504987 11 O -0.485271 12 O -0.517938 13 H 0.152040 14 H 0.154766 15 H 0.144243 16 H 0.171311 17 H 0.172046 18 H 0.159401 19 H 0.272961 20 H 0.279699 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034903 2 C 0.049007 3 C -0.017760 4 C 0.038844 5 C 0.139532 6 C -0.081351 7 C -0.116315 8 C 0.271364 9 C 0.637310 10 O -0.232026 11 O -0.205571 12 O -0.517938 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3157.8917 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2771 Y= -2.4732 Z= -0.0021 Tot= 3.3619 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H8O3\MILO\03-Oct-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_hydroxycinnamic_acid_ 4069\\0,1\C,0,1.1218107484,-0.8742277298,0.0292723259\C,0,1.0086460471 ,1.511323675,-0.2891209317\C,0,2.5040136264,-0.8246831646,-0.088165708 4\C,0,2.3900601999,1.5758330821,-0.4085031728\C,0,-1.1150242735,0.2950 851659,0.0479813735\C,0,-1.9355379602,-0.7533019062,0.2601976178\C,0,0 .3380633305,0.2917248284,-0.0679224684\C,0,3.1465263071,0.4027402068,- 0.3080556426\C,0,-3.3879186453,-0.5442084751,0.347238462\O,0,4.4984808 489,0.5128169192,-0.4315500098\O,0,-4.0482099718,-1.7171025919,0.56441 06548\O,0,-3.9772061065,0.5164544419,0.2459100724\H,0,0.6448127636,-1. 8346793016,0.1990591993\H,0,0.4261793379,2.4258343444,-0.3680531895\H, 0,3.0909862681,-1.738043044,-0.009950057\H,0,2.9001328917,2.5183451035 ,-0.5786690026\H,0,-1.5973341025,1.2670863269,-0.0489000251\H,0,-1.581 6922554,-1.7726793357,0.3743821786\H,0,4.9012308841,-0.3650346959,-0.3 423105232\H,0,-4.9926702347,-1.4798936471,0.6067445491\\Version=IA64L- G03RevC.02\State=1-A\HF=-569.6833961\RMSD=3.256e-09\Dipole=1.0463155,- 0.8085916,0.0285952\PG=C01 [X(C9H8O3)]\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 52.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:13:45 2006.