Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-21700.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21701. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ------------------------------- 4_hydroxyphenethyl_alcohol_8315 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4573 -1.1751 -0.4247 C 0.4701 1.2565 -0.4246 C 1.864 -1.1847 -0.4158 C 1.8773 1.2517 -0.4156 C -1.7423 0.0461 -0.405 C -2.273 0.0432 1.045 C -0.2588 0.0443 -0.4314 C 2.5772 0.0295 -0.4126 O -3.695 0.0422 1.0529 O 3.8321 0.0209 -0.4053 H -0.037 -2.0704 -0.4192 H -0.0176 2.1563 -0.4192 H 2.3601 -2.0788 -0.4085 H 2.3836 2.1408 -0.4082 H -2.1384 -0.825 -0.9351 H -2.1371 0.9183 -0.9339 H -1.9273 -0.8444 1.5805 H -1.9279 0.9295 1.583 H -3.9396 0.0413 2.0019 H 4.2721 -0.7421 -0.4043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4068 estimate D2E/DX2 ! ! R2 R(1,7) 1.4141 estimate D2E/DX2 ! ! R3 R(1,11) 1.0227 estimate D2E/DX2 ! ! R4 R(2,4) 1.4072 estimate D2E/DX2 ! ! R5 R(2,7) 1.4145 estimate D2E/DX2 ! ! R6 R(2,12) 1.0235 estimate D2E/DX2 ! ! R7 R(3,8) 1.4082 estimate D2E/DX2 ! ! R8 R(3,13) 1.0225 estimate D2E/DX2 ! ! R9 R(4,8) 1.4084 estimate D2E/DX2 ! ! R10 R(4,14) 1.0232 estimate D2E/DX2 ! ! R11 R(5,6) 1.5441 estimate D2E/DX2 ! ! R12 R(5,7) 1.4837 estimate D2E/DX2 ! ! R13 R(5,15) 1.0939 estimate D2E/DX2 ! ! R14 R(5,16) 1.0938 estimate D2E/DX2 ! ! R15 R(6,9) 1.422 estimate D2E/DX2 ! ! R16 R(6,17) 1.0927 estimate D2E/DX2 ! ! R17 R(6,18) 1.0927 estimate D2E/DX2 ! ! R18 R(8,10) 1.255 estimate D2E/DX2 ! ! R19 R(9,19) 0.98 estimate D2E/DX2 ! ! R20 R(10,20) 0.8808 estimate D2E/DX2 ! ! A1 A(3,1,7) 120.8158 estimate D2E/DX2 ! ! A2 A(3,1,11) 118.509 estimate D2E/DX2 ! ! A3 A(7,1,11) 120.6737 estimate D2E/DX2 ! ! A4 A(4,2,7) 120.8242 estimate D2E/DX2 ! ! A5 A(4,2,12) 118.6503 estimate D2E/DX2 ! ! A6 A(7,2,12) 120.5241 estimate D2E/DX2 ! ! A7 A(1,3,8) 120.0384 estimate D2E/DX2 ! ! A8 A(1,3,13) 119.4166 estimate D2E/DX2 ! ! A9 A(8,3,13) 120.5446 estimate D2E/DX2 ! ! A10 A(2,4,8) 119.9934 estimate D2E/DX2 ! ! A11 A(2,4,14) 119.4655 estimate D2E/DX2 ! ! A12 A(8,4,14) 120.5407 estimate D2E/DX2 ! ! A13 A(6,5,7) 111.1219 estimate D2E/DX2 ! ! A14 A(6,5,15) 109.2148 estimate D2E/DX2 ! ! A15 A(6,5,16) 109.3619 estimate D2E/DX2 ! ! A16 A(7,5,15) 110.6365 estimate D2E/DX2 ! ! A17 A(7,5,16) 110.6868 estimate D2E/DX2 ! ! A18 A(15,5,16) 105.6623 estimate D2E/DX2 ! ! A19 A(5,6,9) 110.421 estimate D2E/DX2 ! ! A20 A(5,6,17) 110.67 estimate D2E/DX2 ! ! A21 A(5,6,18) 110.6268 estimate D2E/DX2 ! ! A22 A(9,6,17) 108.2437 estimate D2E/DX2 ! ! A23 A(9,6,18) 108.279 estimate D2E/DX2 ! ! A24 A(17,6,18) 108.5198 estimate D2E/DX2 ! ! A25 A(1,7,2) 118.5553 estimate D2E/DX2 ! ! A26 A(1,7,5) 120.482 estimate D2E/DX2 ! ! A27 A(2,7,5) 120.9376 estimate D2E/DX2 ! ! A28 A(3,8,4) 119.7724 estimate D2E/DX2 ! ! A29 A(3,8,10) 120.0368 estimate D2E/DX2 ! ! A30 A(4,8,10) 120.1907 estimate D2E/DX2 ! ! A31 A(6,9,19) 104.7715 estimate D2E/DX2 ! ! A32 A(8,10,20) 120.3633 estimate D2E/DX2 ! ! D1 D(7,1,3,8) 0.0407 estimate D2E/DX2 ! ! D2 D(7,1,3,13) 179.8347 estimate D2E/DX2 ! ! D3 D(11,1,3,8) -179.5116 estimate D2E/DX2 ! ! D4 D(11,1,3,13) 0.2824 estimate D2E/DX2 ! ! D5 D(3,1,7,2) -0.2012 estimate D2E/DX2 ! ! D6 D(3,1,7,5) -178.397 estimate D2E/DX2 ! ! D7 D(11,1,7,2) 179.3414 estimate D2E/DX2 ! ! D8 D(11,1,7,5) 1.1456 estimate D2E/DX2 ! ! D9 D(7,2,4,8) -0.0315 estimate D2E/DX2 ! ! D10 D(7,2,4,14) -179.8332 estimate D2E/DX2 ! ! D11 D(12,2,4,8) 179.5259 estimate D2E/DX2 ! ! D12 D(12,2,4,14) -0.2758 estimate D2E/DX2 ! ! D13 D(4,2,7,1) 0.1966 estimate D2E/DX2 ! ! D14 D(4,2,7,5) 178.3838 estimate D2E/DX2 ! ! D15 D(12,2,7,1) -179.3525 estimate D2E/DX2 ! ! D16 D(12,2,7,5) -1.1653 estimate D2E/DX2 ! ! D17 D(1,3,8,4) 0.1284 estimate D2E/DX2 ! ! D18 D(1,3,8,10) -179.9663 estimate D2E/DX2 ! ! D19 D(13,3,8,4) -179.6633 estimate D2E/DX2 ! ! D20 D(13,3,8,10) 0.2421 estimate D2E/DX2 ! ! D21 D(2,4,8,3) -0.1328 estimate D2E/DX2 ! ! D22 D(2,4,8,10) 179.9619 estimate D2E/DX2 ! ! D23 D(14,4,8,3) 179.6667 estimate D2E/DX2 ! ! D24 D(14,4,8,10) -0.2386 estimate D2E/DX2 ! ! D25 D(7,5,6,9) -179.881 estimate D2E/DX2 ! ! D26 D(7,5,6,17) -60.0463 estimate D2E/DX2 ! ! D27 D(7,5,6,18) 60.2682 estimate D2E/DX2 ! ! D28 D(15,5,6,9) -57.554 estimate D2E/DX2 ! ! D29 D(15,5,6,17) 62.2806 estimate D2E/DX2 ! ! D30 D(15,5,6,18) -177.4048 estimate D2E/DX2 ! ! D31 D(16,5,6,9) 57.6288 estimate D2E/DX2 ! ! D32 D(16,5,6,17) 177.4634 estimate D2E/DX2 ! ! D33 D(16,5,6,18) -62.222 estimate D2E/DX2 ! ! D34 D(6,5,7,1) 88.9438 estimate D2E/DX2 ! ! D35 D(6,5,7,2) -89.2086 estimate D2E/DX2 ! ! D36 D(15,5,7,1) -32.5556 estimate D2E/DX2 ! ! D37 D(15,5,7,2) 149.2921 estimate D2E/DX2 ! ! D38 D(16,5,7,1) -149.3356 estimate D2E/DX2 ! ! D39 D(16,5,7,2) 32.512 estimate D2E/DX2 ! ! D40 D(5,6,9,19) -179.944 estimate D2E/DX2 ! ! D41 D(17,6,9,19) 58.7696 estimate D2E/DX2 ! ! D42 D(18,6,9,19) -58.6883 estimate D2E/DX2 ! ! D43 D(3,8,10,20) 0.1622 estimate D2E/DX2 ! ! D44 D(4,8,10,20) -179.9328 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 106 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.431634 0.000000 3 C 1.406761 2.811137 0.000000 4 C 2.811733 1.407237 2.436436 0.000000 5 C 2.515941 2.521937 3.810562 3.815113 0.000000 6 C 3.331488 3.340123 4.555924 4.562764 1.544070 7 C 1.414136 1.414486 2.452950 2.453770 1.483736 8 C 2.438275 2.438349 1.408171 1.408418 4.319539 9 O 4.572386 4.583185 5.879187 5.888116 2.436909 10 O 3.580512 3.581916 2.308029 2.310025 5.574457 11 H 1.022705 3.365330 2.097207 3.834176 2.718055 12 H 3.365083 1.023484 3.834411 2.099752 2.725387 13 H 2.106557 3.833613 1.022538 3.365320 4.620054 14 H 3.834853 2.108017 3.365857 1.023178 4.627184 15 H 2.668471 3.376022 4.051946 4.550649 1.093945 16 H 3.372317 2.677920 4.549707 4.061428 1.093771 17 H 3.133130 3.765864 4.298252 4.780484 2.183901 18 H 3.761566 3.144486 4.779493 4.310193 2.183343 19 H 5.167276 5.177844 6.405476 6.414491 3.259036 20 H 3.839349 4.295348 2.448463 3.116157 6.065828 6 7 8 9 10 6 C 0.000000 7 C 2.497351 0.000000 8 C 5.064506 2.836101 0.000000 9 O 1.422022 3.743076 6.441145 0.000000 10 O 6.275039 4.091050 1.254951 7.667075 0.000000 11 H 3.407475 2.126335 3.353157 4.473379 4.398143 12 H 3.419927 2.125763 3.355042 4.489963 4.402308 13 H 5.299166 3.371456 2.119452 6.580165 2.564280 14 H 5.309957 3.373148 2.120162 6.594567 2.567516 15 H 2.166260 2.131265 4.820795 2.669679 6.053355 16 H 2.168021 2.131758 4.825593 2.672448 6.059381 17 H 1.092750 2.760692 5.002666 2.046750 6.153278 18 H 1.092733 2.761753 5.008827 2.047181 6.160884 19 H 1.921774 4.412397 6.949722 0.980016 8.135991 20 H 6.749482 4.598719 1.862289 8.137152 0.880778 11 12 13 14 15 11 H 0.000000 12 H 4.226745 0.000000 13 H 2.397139 4.856917 0.000000 14 H 4.857328 2.401275 4.219665 0.000000 15 H 2.496609 3.694874 4.699556 5.433422 0.000000 16 H 3.688857 2.507955 5.429868 4.712494 1.743301 17 H 3.012492 4.080436 4.884840 5.608048 2.524516 18 H 4.072310 3.027059 5.603828 4.901138 3.076265 19 H 5.054828 5.071197 7.070436 7.085149 3.552572 20 H 4.509207 5.177110 2.332923 3.446384 6.432972 16 17 18 19 20 16 H 0.000000 17 H 3.077878 0.000000 18 H 2.525604 1.773902 0.000000 19 H 3.554864 2.238614 2.238596 0.000000 20 H 6.641931 6.510181 6.721875 8.592760 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324241 -1.195334 0.314715 2 6 0 -0.311080 1.236082 0.284952 3 6 0 -1.699573 -1.193704 0.019022 4 6 0 -1.686831 1.242514 -0.010993 5 6 0 1.845902 0.007726 0.730751 6 6 0 2.661143 -0.018370 -0.580299 7 6 0 0.388271 0.018235 0.453853 8 6 0 -2.384268 0.026064 -0.143172 9 8 0 4.054768 -0.030941 -0.297812 10 8 0 -3.611316 0.027490 -0.406329 11 1 0 0.151310 -2.094587 0.420171 12 1 0 0.176940 2.131772 0.369189 13 1 0 -2.193165 -2.083793 -0.079423 14 1 0 -2.171562 2.135497 -0.131457 15 1 0 2.116330 -0.859551 1.340190 16 1 0 2.133707 0.883539 1.319355 17 1 0 2.422587 -0.910063 -1.165172 18 1 0 2.442412 0.863591 -1.187232 19 1 0 4.487772 -0.046194 -1.176849 20 1 0 -4.049892 -0.731884 -0.488617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1947362 0.6061726 0.5622919 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 498.0127013637 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) 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) 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) = -461.262078809 A.U. after 14 cycles Convg = 0.7044D-08 -V/T = 2.0076 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17745 -19.13380 -10.24512 -10.22272 -10.17988 Alpha occ. eigenvalues -- -10.17815 -10.17767 -10.17627 -10.17296 -10.17070 Alpha occ. eigenvalues -- -1.11854 -1.00611 -0.84146 -0.77540 -0.74359 Alpha occ. eigenvalues -- -0.71197 -0.65013 -0.61695 -0.59352 -0.55994 Alpha occ. eigenvalues -- -0.50708 -0.48426 -0.46420 -0.45294 -0.43279 Alpha occ. eigenvalues -- -0.43166 -0.42088 -0.40662 -0.39039 -0.34946 Alpha occ. eigenvalues -- -0.34325 -0.33153 -0.32682 -0.31276 -0.25730 Alpha occ. eigenvalues -- -0.24108 -0.20283 Alpha virt. eigenvalues -- 0.00176 0.02325 0.07677 0.08406 0.11262 Alpha virt. eigenvalues -- 0.14210 0.14280 0.15611 0.17662 0.17689 Alpha virt. eigenvalues -- 0.19801 0.20326 0.21217 0.21814 0.25076 Alpha virt. eigenvalues -- 0.27595 0.29462 0.33113 0.33792 0.34995 Alpha virt. eigenvalues -- 0.37521 0.49997 0.51303 0.52200 0.53301 Alpha virt. eigenvalues -- 0.53565 0.54764 0.55921 0.59653 0.60153 Alpha virt. eigenvalues -- 0.60473 0.61921 0.63602 0.64703 0.66067 Alpha virt. eigenvalues -- 0.67131 0.68704 0.69907 0.72981 0.76361 Alpha virt. eigenvalues -- 0.77036 0.78514 0.83141 0.83814 0.86296 Alpha virt. eigenvalues -- 0.86465 0.89224 0.91661 0.92071 0.93294 Alpha virt. eigenvalues -- 0.94301 0.95155 0.95529 0.96660 0.98070 Alpha virt. eigenvalues -- 0.99012 0.99706 1.00488 1.03881 1.07151 Alpha virt. eigenvalues -- 1.14357 1.16178 1.19246 1.21260 1.22440 Alpha virt. eigenvalues -- 1.25350 1.30117 1.36546 1.38299 1.40500 Alpha virt. eigenvalues -- 1.43550 1.45806 1.46263 1.48163 1.49183 Alpha virt. eigenvalues -- 1.51389 1.60735 1.64620 1.67561 1.71571 Alpha virt. eigenvalues -- 1.75181 1.76299 1.78672 1.84433 1.84970 Alpha virt. eigenvalues -- 1.88226 1.92533 1.94711 1.94984 1.96430 Alpha virt. eigenvalues -- 2.00690 2.01800 2.05634 2.08237 2.09418 Alpha virt. eigenvalues -- 2.11174 2.12972 2.14600 2.20401 2.24605 Alpha virt. eigenvalues -- 2.27283 2.29789 2.30396 2.36110 2.37253 Alpha virt. eigenvalues -- 2.43790 2.46259 2.48193 2.54250 2.57623 Alpha virt. eigenvalues -- 2.59650 2.64586 2.65815 2.70004 2.72645 Alpha virt. eigenvalues -- 2.75099 2.80836 2.88224 2.91726 2.93878 Alpha virt. eigenvalues -- 2.98061 3.20465 3.43724 3.78118 3.97259 Alpha virt. eigenvalues -- 4.12668 4.13296 4.20639 4.29393 4.34857 Alpha virt. eigenvalues -- 4.46626 4.52407 4.76975 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.168565 2 C -0.170405 3 C -0.211077 4 C -0.168311 5 C -0.358587 6 C -0.019004 7 C 0.145099 8 C 0.337371 9 O -0.621356 10 O -0.576814 11 H 0.118125 12 H 0.120763 13 H 0.106620 14 H 0.124206 15 H 0.150923 16 H 0.151487 17 H 0.120326 18 H 0.121449 19 H 0.386365 20 H 0.411387 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050440 2 C -0.049642 3 C -0.104457 4 C -0.044106 5 C -0.056178 6 C 0.222772 7 C 0.145099 8 C 0.337371 9 O -0.234991 10 O -0.165427 11 H 0.000000 12 H 0.000000 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): = 1950.2796 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5355 Y= -1.2748 Z= -1.6383 Tot= 2.5820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.117178158 RMS 0.020425533 Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00981 0.01400 0.01533 0.01912 Eigenvalues --- 0.01941 0.01951 0.01973 0.01982 0.01986 Eigenvalues --- 0.01991 0.02274 0.03611 0.04234 0.04980 Eigenvalues --- 0.05465 0.05610 0.09229 0.11535 0.12747 Eigenvalues --- 0.13815 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21870 0.22000 0.22032 Eigenvalues --- 0.22968 0.23997 0.24986 0.25000 0.28161 Eigenvalues --- 0.34145 0.34361 0.34380 0.34497 0.34499 Eigenvalues --- 0.40272 0.40359 0.42157 0.43562 0.43787 Eigenvalues --- 0.43835 0.43852 0.43909 0.43936 0.44316 Eigenvalues --- 0.44483 0.51382 0.76705 0.814341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=4.079D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.133D-01. Angle between NR and scaled steps= 13.61 degrees. Angle between quadratic step and forces= 20.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03960064 RMS(Int)= 0.00075900 Iteration 2 RMS(Cart)= 0.00107677 RMS(Int)= 0.00012936 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00012935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65839 -0.00946 0.00000 -0.01678 -0.01680 2.64159 R2 2.67233 -0.01202 0.00000 -0.02243 -0.02244 2.64989 R3 1.93263 0.05319 0.00000 0.09629 0.09629 2.02892 R4 2.65929 -0.01010 0.00000 -0.01827 -0.01825 2.64104 R5 2.67299 -0.01072 0.00000 -0.02023 -0.02022 2.65277 R6 1.93411 0.05219 0.00000 0.09469 0.09469 2.02879 R7 2.66106 0.00066 0.00000 0.00178 0.00177 2.66283 R8 1.93232 0.05408 0.00000 0.09785 0.09785 2.03016 R9 2.66152 -0.00605 0.00000 -0.01044 -0.01043 2.65109 R10 1.93353 0.05170 0.00000 0.09372 0.09372 2.02725 R11 2.91787 -0.00892 0.00000 -0.02259 -0.02259 2.89528 R12 2.80385 0.01933 0.00000 0.04250 0.04250 2.84635 R13 2.06726 0.00212 0.00000 0.00465 0.00465 2.07190 R14 2.06693 0.00223 0.00000 0.00487 0.00487 2.07180 R15 2.68723 0.00941 0.00000 0.01759 0.01759 2.70482 R16 2.06500 0.00577 0.00000 0.01259 0.01259 2.07759 R17 2.06497 0.00574 0.00000 0.01253 0.01253 2.07750 R18 2.37151 0.11718 0.00000 0.12632 0.12632 2.49783 R19 1.85196 -0.01007 0.00000 -0.01605 -0.01605 1.83591 R20 1.66443 0.11229 0.00000 0.12755 0.12755 1.79198 A1 2.10863 0.00252 0.00000 0.00658 0.00656 2.11519 A2 2.06837 0.00122 0.00000 0.00579 0.00580 2.07417 A3 2.10615 -0.00374 0.00000 -0.01235 -0.01234 2.09381 A4 2.10878 0.00555 0.00000 0.01490 0.01492 2.12370 A5 2.07084 -0.00112 0.00000 -0.00141 -0.00142 2.06941 A6 2.10354 -0.00442 0.00000 -0.01347 -0.01348 2.09006 A7 2.09507 0.00237 0.00000 0.00790 0.00789 2.10295 A8 2.08421 0.00083 0.00000 0.00341 0.00342 2.08763 A9 2.10390 -0.00320 0.00000 -0.01131 -0.01130 2.09260 A10 2.09428 0.00080 0.00000 0.00241 0.00243 2.09671 A11 2.08507 0.00301 0.00000 0.01128 0.01127 2.09634 A12 2.10383 -0.00381 0.00000 -0.01369 -0.01370 2.09013 A13 1.93944 0.00456 0.00000 0.01331 0.01335 1.95280 A14 1.90616 -0.00329 0.00000 -0.01311 -0.01316 1.89300 A15 1.90873 -0.00355 0.00000 -0.01436 -0.01441 1.89431 A16 1.93097 0.00002 0.00000 0.00307 0.00312 1.93409 A17 1.93185 0.00007 0.00000 0.00309 0.00315 1.93500 A18 1.84416 0.00191 0.00000 0.00711 0.00698 1.85113 A19 1.92721 -0.00967 0.00000 -0.02766 -0.02759 1.89962 A20 1.93156 -0.00275 0.00000 -0.01610 -0.01604 1.91552 A21 1.93080 -0.00263 0.00000 -0.01558 -0.01551 1.91529 A22 1.88921 0.00807 0.00000 0.03234 0.03201 1.92121 A23 1.88982 0.00800 0.00000 0.03209 0.03177 1.92159 A24 1.89403 -0.00043 0.00000 -0.00265 -0.00337 1.89066 A25 2.06918 -0.00401 0.00000 -0.01312 -0.01313 2.05605 A26 2.10281 0.00263 0.00000 0.00829 0.00829 2.11110 A27 2.11076 0.00138 0.00000 0.00483 0.00483 2.11559 A28 2.09042 -0.00721 0.00000 -0.01867 -0.01866 2.07176 A29 2.09504 0.01516 0.00000 0.04112 0.04112 2.13616 A30 2.09772 -0.00794 0.00000 -0.02245 -0.02245 2.07527 A31 1.82861 0.00869 0.00000 0.03178 0.03178 1.86039 A32 2.10074 -0.02096 0.00000 -0.07668 -0.07668 2.02406 D1 0.00071 -0.00000 0.00000 0.00003 0.00003 0.00074 D2 3.13871 0.00024 0.00000 0.00184 0.00186 3.14057 D3 -3.13307 -0.00035 0.00000 -0.00266 -0.00267 -3.13574 D4 0.00493 -0.00011 0.00000 -0.00084 -0.00084 0.00408 D5 -0.00351 0.00005 0.00000 0.00032 0.00032 -0.00319 D6 -3.11361 0.00001 0.00000 0.00016 0.00017 -3.11345 D7 3.13010 0.00043 0.00000 0.00314 0.00314 3.13323 D8 0.02000 0.00039 0.00000 0.00299 0.00298 0.02298 D9 -0.00055 0.00001 0.00000 0.00002 0.00003 -0.00052 D10 -3.13868 -0.00024 0.00000 -0.00182 -0.00183 -3.14051 D11 3.13332 0.00036 0.00000 0.00270 0.00271 3.13603 D12 -0.00481 0.00012 0.00000 0.00086 0.00086 -0.00396 D13 0.00343 -0.00005 0.00000 -0.00033 -0.00034 0.00310 D14 3.11339 0.00001 0.00000 -0.00011 -0.00012 3.11327 D15 -3.13029 -0.00043 0.00000 -0.00311 -0.00310 -3.13340 D16 -0.02034 -0.00036 0.00000 -0.00289 -0.00289 -0.02322 D17 0.00224 -0.00005 0.00000 -0.00034 -0.00035 0.00189 D18 -3.14100 0.00015 0.00000 0.00112 0.00114 -3.13986 D19 -3.13572 -0.00030 0.00000 -0.00221 -0.00221 -3.13793 D20 0.00423 -0.00010 0.00000 -0.00074 -0.00072 0.00350 D21 -0.00232 0.00005 0.00000 0.00032 0.00032 -0.00199 D22 3.14093 -0.00017 0.00000 -0.00121 -0.00117 3.13975 D23 3.13577 0.00031 0.00000 0.00224 0.00222 3.13799 D24 -0.00416 0.00009 0.00000 0.00071 0.00072 -0.00344 D25 -3.13952 -0.00003 0.00000 -0.00025 -0.00025 -3.13977 D26 -1.04801 0.00200 0.00000 0.01179 0.01179 -1.03621 D27 1.05188 -0.00207 0.00000 -0.01234 -0.01233 1.03954 D28 -1.00451 0.00076 0.00000 0.00347 0.00341 -1.00109 D29 1.08700 0.00279 0.00000 0.01551 0.01546 1.10246 D30 -3.09630 -0.00127 0.00000 -0.00862 -0.00867 -3.10497 D31 1.00581 -0.00073 0.00000 -0.00318 -0.00312 1.00269 D32 3.09732 0.00131 0.00000 0.00887 0.00892 3.10624 D33 -1.08598 -0.00276 0.00000 -0.01526 -0.01520 -1.10118 D34 1.55236 0.00008 0.00000 0.00057 0.00057 1.55293 D35 -1.55698 0.00014 0.00000 0.00073 0.00073 -1.55625 D36 -0.56820 0.00115 0.00000 0.00606 0.00605 -0.56215 D37 2.60564 0.00120 0.00000 0.00623 0.00621 2.61185 D38 -2.60640 -0.00126 0.00000 -0.00647 -0.00646 -2.61286 D39 0.56744 -0.00121 0.00000 -0.00631 -0.00629 0.56115 D40 -3.14061 -0.00002 0.00000 -0.00005 -0.00006 -3.14067 D41 1.02572 0.00415 0.00000 0.01612 0.01675 1.04247 D42 -1.02430 -0.00408 0.00000 -0.01575 -0.01638 -1.04068 D43 0.00283 -0.00008 0.00000 -0.00061 -0.00062 0.00221 D44 -3.14042 0.00012 0.00000 0.00087 0.00088 -3.13954 Item Value Threshold Converged? Maximum Force 0.117178 0.000450 NO RMS Force 0.020426 0.000300 NO Maximum Displacement 0.159014 0.001800 NO RMS Displacement 0.039265 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402768 0.000000 3 C 1.397872 2.781378 0.000000 4 C 2.792270 1.397577 2.419203 0.000000 5 C 2.531403 2.535921 3.821277 3.827989 0.000000 6 C 3.352424 3.358594 4.575282 4.582838 1.532115 7 C 1.402263 1.403785 2.439414 2.446313 1.506225 8 C 2.436905 2.426906 1.409108 1.402899 4.345041 9 O 4.590074 4.597731 5.896025 5.904270 2.410893 10 O 3.657132 3.622617 2.393395 2.346880 5.666402 11 H 1.073661 3.382636 2.134187 3.865770 2.737449 12 H 3.380941 1.073591 3.854838 2.130930 2.740495 13 H 2.142973 3.855644 1.074315 3.395504 4.673315 14 H 3.865010 2.146717 3.394120 1.072774 4.681661 15 H 2.694509 3.390732 4.070614 4.567679 1.096404 16 H 3.387796 2.700914 4.561591 4.077426 1.096351 17 H 3.139954 3.765557 4.304367 4.785903 2.166687 18 H 3.762522 3.148137 4.780313 4.313256 2.166483 19 H 5.215275 5.222681 6.460982 6.469011 3.244243 20 H 3.899897 4.357640 2.514660 3.187790 6.158179 6 7 8 9 10 6 C 0.000000 7 C 2.517262 0.000000 8 C 5.098235 2.839111 0.000000 9 O 1.431328 3.755974 6.471999 0.000000 10 O 6.375315 4.160549 1.321794 7.766598 0.000000 11 H 3.426616 2.150146 3.400549 4.480565 4.522256 12 H 3.433276 2.149181 3.389489 4.490095 4.474999 13 H 5.359571 3.405999 2.156119 6.637725 2.659133 14 H 5.369724 3.413265 2.147754 6.649475 2.584095 15 H 2.147864 2.155110 4.852541 2.622885 6.156695 16 H 2.148802 2.155719 4.851991 2.624755 6.145410 17 H 1.099411 2.761767 5.022327 2.082744 6.243941 18 H 1.099364 2.763046 5.023184 2.082975 6.234106 19 H 1.945953 4.450133 7.022082 0.971522 8.279541 20 H 6.850921 4.669019 1.934973 8.238060 0.948277 11 12 13 14 15 11 H 0.000000 12 H 4.279991 0.000000 13 H 2.446656 4.929130 0.000000 14 H 4.938532 2.449219 4.287466 0.000000 15 H 2.507811 3.715951 4.753405 5.494625 0.000000 16 H 3.713913 2.513143 5.487599 4.763106 1.751928 17 H 3.010299 4.090510 4.925922 5.657689 2.499388 18 H 4.086813 3.018960 5.650511 4.938430 3.060759 19 H 5.086781 5.096174 7.166284 7.177944 3.508640 20 H 4.600860 5.284582 2.372686 3.525703 6.526874 16 17 18 19 20 16 H 0.000000 17 H 3.061585 0.000000 18 H 2.499781 1.782525 0.000000 19 H 3.509966 2.305643 2.305290 0.000000 20 H 6.738338 6.592615 6.807107 8.738867 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321358 -1.192597 0.298515 2 6 0 -0.317551 1.210115 0.282452 3 6 0 -1.690979 -1.194111 0.018905 4 6 0 -1.686757 1.225034 0.002675 5 6 0 1.872788 0.003279 0.702998 6 6 0 2.685630 -0.010544 -0.595644 7 6 0 0.390174 0.007728 0.437387 8 6 0 -2.391342 0.019342 -0.131462 9 8 0 4.079103 -0.016589 -0.268693 10 8 0 -3.686088 0.061804 -0.394082 11 1 0 0.187070 -2.132518 0.402415 12 1 0 0.197841 2.147370 0.374765 13 1 0 -2.210898 -2.128672 -0.083241 14 1 0 -2.202541 2.158691 -0.111766 15 1 0 2.158859 -0.870060 1.300949 16 1 0 2.167165 0.881808 1.289098 17 1 0 2.431949 -0.904460 -1.183237 18 1 0 2.442178 0.877993 -1.195506 19 1 0 4.561840 -0.024436 -1.111758 20 1 0 -4.121214 -0.776905 -0.474463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2669193 0.5952541 0.5525042 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 494.4031881578 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) 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) 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) = -461.295716895 A.U. after 13 cycles Convg = 0.4461D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034455119 RMS 0.005084462 Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00981 0.01400 0.01528 0.01912 Eigenvalues --- 0.01941 0.01952 0.01973 0.01982 0.01986 Eigenvalues --- 0.01991 0.02281 0.03611 0.04187 0.05163 Eigenvalues --- 0.05503 0.05825 0.09302 0.11283 0.12809 Eigenvalues --- 0.13688 0.15427 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.21890 0.21967 0.22013 Eigenvalues --- 0.22942 0.24112 0.24984 0.25019 0.28186 Eigenvalues --- 0.34202 0.34362 0.34383 0.34498 0.34507 Eigenvalues --- 0.40175 0.40359 0.42047 0.43452 0.43614 Eigenvalues --- 0.43806 0.43869 0.43924 0.44208 0.44443 Eigenvalues --- 0.46478 0.51373 0.71557 0.793741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.31044 -0.31044 Cosine: 0.991 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02280067 RMS(Int)= 0.00115146 Iteration 2 RMS(Cart)= 0.00126372 RMS(Int)= 0.00008000 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00007998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007998 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64159 -0.00333 -0.00521 -0.00386 -0.00908 2.63252 R2 2.64989 -0.00171 -0.00696 0.00309 -0.00388 2.64601 R3 2.02892 0.00995 0.02989 -0.00479 0.02510 2.05403 R4 2.64104 -0.00386 -0.00567 -0.00480 -0.01047 2.63057 R5 2.65277 -0.00204 -0.00628 0.00137 -0.00491 2.64786 R6 2.02879 0.00998 0.02939 -0.00406 0.02534 2.05413 R7 2.66283 -0.00537 0.00055 -0.01678 -0.01623 2.64659 R8 2.03016 0.01030 0.03038 -0.00430 0.02607 2.05623 R9 2.65109 -0.00302 -0.00324 -0.00543 -0.00866 2.64243 R10 2.02725 0.00933 0.02910 -0.00568 0.02342 2.05067 R11 2.89528 -0.00189 -0.00701 0.00031 -0.00670 2.88858 R12 2.84635 0.00420 0.01319 -0.00006 0.01313 2.85948 R13 2.07190 0.00034 0.00144 -0.00047 0.00097 2.07288 R14 2.07180 0.00034 0.00151 -0.00055 0.00096 2.07277 R15 2.70482 -0.00173 0.00546 -0.01172 -0.00626 2.69856 R16 2.07759 0.00133 0.00391 0.00027 0.00418 2.08177 R17 2.07750 0.00131 0.00389 0.00022 0.00411 2.08161 R18 2.49783 0.03446 0.03921 0.01488 0.05409 2.55192 R19 1.83591 -0.00233 -0.00498 -0.00039 -0.00537 1.83054 R20 1.79198 0.01951 0.03960 -0.00797 0.03162 1.82361 A1 2.11519 0.00090 0.00204 0.00290 0.00491 2.12010 A2 2.07417 0.00024 0.00180 -0.00027 0.00150 2.07567 A3 2.09381 -0.00114 -0.00383 -0.00257 -0.00643 2.08738 A4 2.12370 0.00064 0.00463 -0.00190 0.00272 2.12642 A5 2.06941 0.00035 -0.00044 0.00349 0.00301 2.07242 A6 2.09006 -0.00099 -0.00418 -0.00153 -0.00576 2.08431 A7 2.10295 -0.00080 0.00245 -0.00883 -0.00638 2.09657 A8 2.08763 0.00132 0.00106 0.00825 0.00929 2.09693 A9 2.09260 -0.00051 -0.00351 0.00059 -0.00294 2.08966 A10 2.09671 -0.00077 0.00075 -0.00582 -0.00506 2.09166 A11 2.09634 0.00223 0.00350 0.01180 0.01527 2.11161 A12 2.09013 -0.00146 -0.00425 -0.00596 -0.01024 2.07990 A13 1.95280 0.00195 0.00414 0.00395 0.00812 1.96092 A14 1.89300 -0.00102 -0.00409 -0.00115 -0.00525 1.88775 A15 1.89431 -0.00115 -0.00447 -0.00258 -0.00706 1.88726 A16 1.93409 -0.00043 0.00097 -0.00415 -0.00315 1.93094 A17 1.93500 -0.00043 0.00098 -0.00510 -0.00410 1.93090 A18 1.85113 0.00099 0.00217 0.00936 0.01148 1.86261 A19 1.89962 -0.00441 -0.00857 -0.01136 -0.01985 1.87977 A20 1.91552 -0.00011 -0.00498 0.00139 -0.00351 1.91201 A21 1.91529 -0.00007 -0.00482 0.00153 -0.00320 1.91209 A22 1.92121 0.00288 0.00994 0.01078 0.02053 1.94174 A23 1.92159 0.00286 0.00986 0.01069 0.02037 1.94196 A24 1.89066 -0.00111 -0.00105 -0.01288 -0.01434 1.87632 A25 2.05605 -0.00149 -0.00407 -0.00131 -0.00538 2.05068 A26 2.11110 0.00116 0.00257 0.00216 0.00473 2.11583 A27 2.11559 0.00033 0.00150 -0.00077 0.00073 2.11632 A28 2.07176 0.00152 -0.00579 0.01496 0.00919 2.08095 A29 2.13616 0.00306 0.01276 -0.00076 0.01199 2.14815 A30 2.07527 -0.00458 -0.00697 -0.01421 -0.02119 2.05408 A31 1.86039 0.00279 0.00987 0.00700 0.01686 1.87725 A32 2.02406 -0.01755 -0.02380 -0.10556 -0.12936 1.89469 D1 0.00074 0.00000 0.00001 -0.00033 -0.00031 0.00043 D2 3.14057 0.00019 0.00058 0.00858 0.00921 -3.13341 D3 -3.13574 -0.00028 -0.00083 -0.01374 -0.01460 3.13284 D4 0.00408 -0.00009 -0.00026 -0.00483 -0.00509 -0.00100 D5 -0.00319 0.00005 0.00010 0.00253 0.00264 -0.00055 D6 -3.11345 0.00000 0.00005 -0.00032 -0.00026 -3.11370 D7 3.13323 0.00034 0.00097 0.01610 0.01705 -3.13290 D8 0.02298 0.00029 0.00093 0.01325 0.01416 0.03713 D9 -0.00052 0.00001 0.00001 0.00060 0.00063 0.00010 D10 -3.14051 -0.00019 -0.00057 -0.00842 -0.00903 3.13365 D11 3.13603 0.00029 0.00084 0.01381 0.01470 -3.13246 D12 -0.00396 0.00010 0.00027 0.00479 0.00504 0.00109 D13 0.00310 -0.00005 -0.00010 -0.00268 -0.00281 0.00029 D14 3.11327 0.00001 -0.00004 0.00023 0.00016 3.11343 D15 -3.13340 -0.00034 -0.00096 -0.01606 -0.01700 3.13279 D16 -0.02322 -0.00028 -0.00090 -0.01315 -0.01403 -0.03726 D17 0.00189 -0.00004 -0.00011 -0.00178 -0.00192 -0.00003 D18 -3.13986 0.00010 0.00035 0.00373 0.00411 -3.13575 D19 -3.13793 -0.00023 -0.00069 -0.01072 -0.01141 3.13385 D20 0.00350 -0.00009 -0.00022 -0.00521 -0.00538 -0.00187 D21 -0.00199 0.00004 0.00010 0.00164 0.00176 -0.00023 D22 3.13975 -0.00010 -0.00036 -0.00367 -0.00395 3.13580 D23 3.13799 0.00023 0.00069 0.01064 0.01127 -3.13392 D24 -0.00344 0.00010 0.00022 0.00533 0.00555 0.00211 D25 -3.13977 -0.00003 -0.00008 -0.00042 -0.00050 -3.14027 D26 -1.03621 0.00070 0.00366 0.00659 0.01025 -1.02596 D27 1.03954 -0.00076 -0.00383 -0.00741 -0.01124 1.02830 D28 -1.00109 -0.00000 0.00106 -0.00386 -0.00282 -1.00392 D29 1.10246 0.00073 0.00480 0.00315 0.00793 1.11039 D30 -3.10497 -0.00073 -0.00269 -0.01085 -0.01356 -3.11853 D31 1.00269 0.00003 -0.00097 0.00521 0.00426 1.00695 D32 3.10624 0.00076 0.00277 0.01222 0.01502 3.12126 D33 -1.10118 -0.00070 -0.00472 -0.00178 -0.00648 -1.10766 D34 1.55293 0.00008 0.00018 0.00420 0.00438 1.55730 D35 -1.55625 0.00006 0.00023 0.00126 0.00148 -1.55477 D36 -0.56215 0.00035 0.00188 0.00585 0.00773 -0.55442 D37 2.61185 0.00033 0.00193 0.00291 0.00483 2.61668 D38 -2.61286 -0.00035 -0.00201 0.00004 -0.00195 -2.61481 D39 0.56115 -0.00036 -0.00195 -0.00290 -0.00485 0.55630 D40 -3.14067 0.00000 -0.00002 0.00104 0.00102 -3.13965 D41 1.04247 0.00113 0.00520 -0.00015 0.00545 1.04792 D42 -1.04068 -0.00109 -0.00509 0.00234 -0.00314 -1.04382 D43 0.00221 -0.00006 -0.00019 -0.00238 -0.00256 -0.00034 D44 -3.13954 0.00009 0.00027 0.00314 0.00339 -3.13615 Item Value Threshold Converged? Maximum Force 0.034455 0.000450 NO RMS Force 0.005084 0.000300 NO Maximum Displacement 0.125707 0.001800 NO RMS Displacement 0.023071 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.394884 0.000000 3 C 1.393068 2.774952 0.000000 4 C 2.782525 1.392039 2.414394 0.000000 5 C 2.539134 2.540327 3.826133 3.828849 0.000000 6 C 3.367683 3.367498 4.588967 4.590200 1.528570 7 C 1.400210 1.401185 2.436802 2.441061 1.513173 8 C 2.420837 2.414606 1.400518 1.398314 4.339943 9 O 4.591444 4.592666 5.896673 5.898438 2.388151 10 O 3.675055 3.628477 2.418601 2.352413 5.689255 11 H 1.086944 3.385885 2.141703 3.869353 2.744134 12 H 3.384624 1.086999 3.861851 2.138815 2.742619 13 H 2.155711 3.863041 1.088112 3.401110 4.694054 14 H 3.867658 2.161195 3.394930 1.085168 4.700692 15 H 2.700279 3.393606 4.072504 4.567155 1.096919 16 H 3.392054 2.701800 4.562876 4.073500 1.096860 17 H 3.152430 3.766281 4.314301 4.786219 2.162654 18 H 3.768447 3.152439 4.785666 4.314810 2.162650 19 H 5.237424 5.237232 6.486928 6.487402 3.230727 20 H 3.817741 4.305953 2.435734 3.155809 6.095756 6 7 8 9 10 6 C 0.000000 7 C 2.526949 0.000000 8 C 5.101434 2.827056 0.000000 9 O 1.428016 3.749621 6.462183 0.000000 10 O 6.407231 4.176515 1.350417 7.786725 0.000000 11 H 3.445578 2.155333 3.398606 4.482948 4.554835 12 H 3.441990 2.154365 3.392101 4.481618 4.489514 13 H 5.391854 3.419171 2.157972 6.657809 2.683672 14 H 5.396751 3.425260 2.147559 6.664505 2.566764 15 H 2.141245 2.159348 4.845067 2.593404 6.179785 16 H 2.140835 2.159279 4.843004 2.594346 6.159869 17 H 1.101624 2.764843 5.019845 2.096025 6.272844 18 H 1.101542 2.765933 5.019640 2.096112 6.254936 19 H 1.952482 4.461168 7.039163 0.968679 8.328531 20 H 6.800144 4.601529 1.893245 8.174152 0.965011 11 12 13 14 15 11 H 0.000000 12 H 4.291835 0.000000 13 H 2.465281 4.949928 0.000000 14 H 4.954438 2.473505 4.293324 0.000000 15 H 2.504278 3.717675 4.769096 5.511315 0.000000 16 H 3.718525 2.503478 5.504473 4.776462 1.760288 17 H 3.030832 4.095993 4.955743 5.676609 2.493198 18 H 4.101207 3.026513 5.674728 4.960894 3.056268 19 H 5.108999 5.105307 7.213104 7.217796 3.482570 20 H 4.525435 5.254361 2.282320 3.508791 6.455358 16 17 18 19 20 16 H 0.000000 17 H 3.056009 0.000000 18 H 2.491710 1.776788 0.000000 19 H 3.482217 2.335094 2.333786 0.000000 20 H 6.677696 6.533579 6.757230 8.706458 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326501 -1.193034 0.287689 2 6 0 -0.320490 1.201828 0.279485 3 6 0 -1.692604 -1.195602 0.014933 4 6 0 -1.685408 1.218767 0.006563 5 6 0 1.879582 -0.001016 0.687047 6 6 0 2.695868 -0.005968 -0.605306 7 6 0 0.389062 0.002527 0.426220 8 6 0 -2.383135 0.014448 -0.127878 9 8 0 4.077920 -0.010808 -0.245949 10 8 0 -3.707001 0.081621 -0.385743 11 1 0 0.188415 -2.143319 0.402866 12 1 0 0.202441 2.148470 0.388937 13 1 0 -2.228932 -2.137494 -0.080880 14 1 0 -2.222819 2.155795 -0.097152 15 1 0 2.166826 -0.880562 1.276217 16 1 0 2.171704 0.879714 1.271924 17 1 0 2.435403 -0.894321 -1.202435 18 1 0 2.442113 0.882452 -1.205067 19 1 0 4.593153 -0.012149 -1.066237 20 1 0 -4.053911 -0.816783 -0.447156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3027451 0.5938172 0.5508975 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 494.0591251627 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) 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) 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) = -461.299410867 A.U. after 12 cycles Convg = 0.7608D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015225378 RMS 0.001709302 Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 1.74D-01 DXMaxT set to 5.23D-01 Eigenvalues --- 0.00230 0.00981 0.01400 0.01526 0.01912 Eigenvalues --- 0.01942 0.01954 0.01972 0.01982 0.01987 Eigenvalues --- 0.01991 0.02279 0.03611 0.04173 0.05258 Eigenvalues --- 0.05518 0.05890 0.09342 0.11109 0.12839 Eigenvalues --- 0.13605 0.15758 0.15999 0.15999 0.16000 Eigenvalues --- 0.16015 0.17266 0.21742 0.21970 0.22042 Eigenvalues --- 0.22909 0.24078 0.24987 0.25287 0.28259 Eigenvalues --- 0.34179 0.34366 0.34389 0.34467 0.34498 Eigenvalues --- 0.39063 0.40191 0.41028 0.43397 0.43580 Eigenvalues --- 0.43813 0.43875 0.43926 0.44068 0.44635 Eigenvalues --- 0.46158 0.51381 0.60411 0.800561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.89697 0.19885 -0.09582 Cosine: 0.961 > 0.840 Length: 0.802 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00473179 RMS(Int)= 0.00002453 Iteration 2 RMS(Cart)= 0.00001091 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63252 0.00127 -0.00067 0.00259 0.00191 2.63443 R2 2.64601 -0.00001 -0.00175 0.00156 -0.00019 2.64583 R3 2.05403 0.00070 0.00664 -0.00381 0.00283 2.05685 R4 2.63057 0.00024 -0.00067 0.00051 -0.00016 2.63041 R5 2.64786 0.00107 -0.00143 0.00341 0.00198 2.64983 R6 2.05413 0.00075 0.00646 -0.00351 0.00295 2.05708 R7 2.64659 -0.00069 0.00184 -0.00444 -0.00260 2.64400 R8 2.05623 0.00086 0.00669 -0.00347 0.00322 2.05945 R9 2.64243 0.00122 -0.00011 0.00197 0.00186 2.64429 R10 2.05067 0.00037 0.00657 -0.00452 0.00205 2.05272 R11 2.88858 0.00081 -0.00147 0.00377 0.00230 2.89087 R12 2.85948 -0.00008 0.00272 -0.00227 0.00045 2.85993 R13 2.07288 -0.00018 0.00034 -0.00076 -0.00042 2.07246 R14 2.07277 -0.00017 0.00037 -0.00076 -0.00039 2.07237 R15 2.69856 -0.00206 0.00233 -0.00720 -0.00487 2.69369 R16 2.08177 0.00025 0.00078 0.00007 0.00085 2.08262 R17 2.08161 0.00024 0.00078 0.00005 0.00082 2.08244 R18 2.55192 0.01523 0.00653 0.01402 0.02055 2.57247 R19 1.83054 0.00041 -0.00098 0.00135 0.00037 1.83091 R20 1.82361 0.00483 0.00896 -0.00108 0.00788 1.83149 A1 2.12010 0.00010 0.00012 0.00056 0.00068 2.12078 A2 2.07567 0.00015 0.00040 0.00046 0.00086 2.07653 A3 2.08738 -0.00025 -0.00052 -0.00101 -0.00152 2.08586 A4 2.12642 -0.00038 0.00115 -0.00246 -0.00131 2.12511 A5 2.07242 0.00053 -0.00045 0.00320 0.00275 2.07517 A6 2.08431 -0.00015 -0.00070 -0.00073 -0.00143 2.08288 A7 2.09657 -0.00030 0.00141 -0.00327 -0.00186 2.09471 A8 2.09693 -0.00012 -0.00063 0.00037 -0.00025 2.09668 A9 2.08966 0.00041 -0.00078 0.00291 0.00213 2.09179 A10 2.09166 -0.00005 0.00075 -0.00121 -0.00046 2.09119 A11 2.11161 0.00052 -0.00049 0.00414 0.00365 2.11525 A12 2.07990 -0.00047 -0.00026 -0.00292 -0.00317 2.07672 A13 1.96092 0.00050 0.00044 0.00192 0.00237 1.96328 A14 1.88775 -0.00023 -0.00072 -0.00034 -0.00107 1.88668 A15 1.88726 -0.00017 -0.00065 -0.00030 -0.00096 1.88630 A16 1.93094 -0.00010 0.00062 -0.00122 -0.00058 1.93035 A17 1.93090 -0.00018 0.00072 -0.00212 -0.00139 1.92951 A18 1.86261 0.00016 -0.00051 0.00213 0.00160 1.86421 A19 1.87977 0.00013 -0.00060 0.00053 -0.00005 1.87972 A20 1.91201 0.00003 -0.00117 0.00192 0.00076 1.91276 A21 1.91209 0.00001 -0.00116 0.00170 0.00056 1.91265 A22 1.94174 0.00001 0.00095 0.00022 0.00112 1.94286 A23 1.94196 0.00001 0.00095 0.00010 0.00099 1.94295 A24 1.87632 -0.00020 0.00115 -0.00436 -0.00333 1.87299 A25 2.05068 0.00021 -0.00070 0.00134 0.00064 2.05132 A26 2.11583 -0.00011 0.00031 -0.00055 -0.00025 2.11558 A27 2.11632 -0.00009 0.00039 -0.00082 -0.00043 2.11589 A28 2.08095 0.00042 -0.00273 0.00505 0.00231 2.08326 A29 2.14815 -0.00105 0.00270 -0.00602 -0.00331 2.14484 A30 2.05408 0.00063 0.00003 0.00097 0.00100 2.05508 A31 1.87725 0.00073 0.00131 0.00326 0.00456 1.88181 A32 1.89469 0.00303 0.00598 0.00326 0.00924 1.90393 D1 0.00043 0.00000 0.00003 0.00022 0.00025 0.00069 D2 -3.13341 -0.00004 -0.00077 -0.00053 -0.00130 -3.13471 D3 3.13284 0.00006 0.00125 0.00096 0.00220 3.13504 D4 -0.00100 0.00002 0.00044 0.00020 0.00065 -0.00035 D5 -0.00055 0.00002 -0.00024 0.00105 0.00081 0.00026 D6 -3.11370 0.00005 0.00004 0.00220 0.00224 -3.11146 D7 -3.13290 -0.00004 -0.00146 0.00030 -0.00116 -3.13406 D8 0.03713 -0.00001 -0.00117 0.00145 0.00028 0.03741 D9 0.00010 -0.00001 -0.00006 -0.00041 -0.00047 -0.00037 D10 3.13365 0.00003 0.00076 0.00065 0.00141 3.13506 D11 -3.13246 -0.00006 -0.00125 -0.00123 -0.00248 -3.13494 D12 0.00109 -0.00002 -0.00044 -0.00017 -0.00060 0.00048 D13 0.00029 -0.00001 0.00026 -0.00096 -0.00071 -0.00042 D14 3.11343 -0.00005 -0.00003 -0.00211 -0.00214 3.11129 D15 3.13279 0.00004 0.00145 -0.00012 0.00134 3.13413 D16 -0.03726 0.00001 0.00117 -0.00126 -0.00009 -0.03735 D17 -0.00003 -0.00003 0.00016 -0.00161 -0.00144 -0.00147 D18 -3.13575 -0.00007 -0.00031 -0.00273 -0.00303 -3.13878 D19 3.13385 0.00001 0.00096 -0.00087 0.00009 3.13394 D20 -0.00187 -0.00004 0.00048 -0.00199 -0.00150 -0.00337 D21 -0.00023 0.00003 -0.00015 0.00170 0.00154 0.00131 D22 3.13580 0.00007 0.00029 0.00273 0.00304 3.13884 D23 -3.13392 -0.00002 -0.00095 0.00063 -0.00032 -3.13425 D24 0.00211 0.00002 -0.00050 0.00166 0.00117 0.00328 D25 -3.14027 -0.00003 0.00003 -0.00176 -0.00173 3.14118 D26 -1.02596 0.00008 0.00007 -0.00004 0.00003 -1.02593 D27 1.02830 -0.00013 -0.00002 -0.00321 -0.00323 1.02507 D28 -1.00392 0.00001 0.00062 -0.00228 -0.00167 -1.00559 D29 1.11039 0.00012 0.00066 -0.00056 0.00009 1.11048 D30 -3.11853 -0.00009 0.00057 -0.00373 -0.00317 -3.12170 D31 1.00695 -0.00001 -0.00074 -0.00012 -0.00085 1.00611 D32 3.12126 0.00010 -0.00069 0.00160 0.00092 3.12218 D33 -1.10766 -0.00011 -0.00079 -0.00156 -0.00234 -1.11000 D34 1.55730 0.00001 -0.00040 0.00200 0.00160 1.55891 D35 -1.55477 0.00003 -0.00008 0.00315 0.00307 -1.55170 D36 -0.55442 0.00002 -0.00022 0.00197 0.00175 -0.55267 D37 2.61668 0.00005 0.00010 0.00313 0.00322 2.61991 D38 -2.61481 0.00000 -0.00042 0.00143 0.00101 -2.61380 D39 0.55630 0.00003 -0.00010 0.00258 0.00248 0.55878 D40 -3.13965 0.00002 -0.00011 0.00114 0.00102 -3.13863 D41 1.04792 -0.00011 0.00104 -0.00168 -0.00053 1.04739 D42 -1.04382 0.00013 -0.00125 0.00362 0.00227 -1.04155 D43 -0.00034 0.00002 0.00020 0.00060 0.00080 0.00046 D44 -3.13615 -0.00002 -0.00027 -0.00051 -0.00077 -3.13692 Item Value Threshold Converged? Maximum Force 0.015225 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.032438 0.001800 NO RMS Displacement 0.004734 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.396161 0.000000 3 C 1.394079 2.777473 0.000000 4 C 2.782697 1.391953 2.415692 0.000000 5 C 2.539079 2.541127 3.827391 3.828996 0.000000 6 C 3.371512 3.369682 4.593308 4.591830 1.529785 7 C 1.400111 1.402231 2.438061 2.441010 1.513409 8 C 2.419219 2.415060 1.399142 1.399297 4.338956 9 O 4.592435 4.591482 5.898264 5.896897 2.387063 10 O 3.683072 3.639581 2.424723 2.363227 5.699211 11 H 1.088439 3.387954 2.144370 3.871047 2.742926 12 H 3.386597 1.088559 3.865962 2.141727 2.742444 13 H 2.157878 3.867266 1.089815 3.404548 4.696191 14 H 3.868889 2.164203 3.395328 1.086252 4.704366 15 H 2.699103 3.394623 4.072852 4.567410 1.096698 16 H 3.390888 2.701340 4.563287 4.072926 1.096653 17 H 3.158637 3.769519 4.320256 4.788702 2.164610 18 H 3.771521 3.154166 4.789067 4.315665 2.164452 19 H 5.242873 5.239416 6.493128 6.489608 3.232088 20 H 3.834992 4.324802 2.451718 3.173079 6.114140 6 7 8 9 10 6 C 0.000000 7 C 2.530161 0.000000 8 C 5.102496 2.825883 0.000000 9 O 1.425440 3.749537 6.460319 0.000000 10 O 6.417957 4.186290 1.361293 7.794891 0.000000 11 H 3.448166 2.155541 3.398926 4.483083 4.563853 12 H 3.441248 2.155709 3.395286 4.477289 4.503286 13 H 5.396964 3.421682 2.159446 6.660403 2.688107 14 H 5.401014 3.427963 2.147372 6.666000 2.572127 15 H 2.141352 2.158969 4.843692 2.592714 6.189257 16 H 2.141029 2.158329 4.841632 2.592591 6.169974 17 H 1.102073 2.769455 5.021807 2.094908 6.283261 18 H 1.101978 2.768930 5.019888 2.094895 6.264216 19 H 1.953429 4.464831 7.041586 0.968874 8.340474 20 H 6.819319 4.619898 1.911884 8.190950 0.969183 11 12 13 14 15 11 H 0.000000 12 H 4.293873 0.000000 13 H 2.468446 4.955749 0.000000 14 H 4.957181 2.480753 4.295177 0.000000 15 H 2.500972 3.718279 4.769935 5.514998 0.000000 16 H 3.716542 2.502111 5.506002 4.780330 1.760991 17 H 3.036206 4.096326 4.962296 5.680641 2.494176 18 H 4.103394 3.025425 5.678953 4.964397 3.057095 19 H 5.113473 5.103305 7.220404 7.222494 3.483278 20 H 4.543274 5.275189 2.294898 3.519298 6.473198 16 17 18 19 20 16 H 0.000000 17 H 3.056997 0.000000 18 H 2.493485 1.775330 0.000000 19 H 3.481687 2.337425 2.335399 0.000000 20 H 6.695933 6.552497 6.774490 8.727059 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326888 -1.193042 0.289541 2 6 0 -0.318255 1.203091 0.282095 3 6 0 -1.693967 -1.195082 0.016508 4 6 0 -1.683091 1.220575 0.009239 5 6 0 1.881164 -0.003842 0.686068 6 6 0 2.698762 -0.006061 -0.606902 7 6 0 0.389935 0.001659 0.427974 8 6 0 -2.381011 0.015355 -0.126362 9 8 0 4.078121 -0.010662 -0.247421 10 8 0 -3.714923 0.081602 -0.389814 11 1 0 0.189480 -2.144401 0.403474 12 1 0 0.208643 2.149411 0.390814 13 1 0 -2.231066 -2.138389 -0.080408 14 1 0 -2.223858 2.156754 -0.096030 15 1 0 2.168102 -0.885290 1.272125 16 1 0 2.173701 0.875692 1.272147 17 1 0 2.438263 -0.892712 -1.207365 18 1 0 2.443940 0.882608 -1.206640 19 1 0 4.597662 -0.009339 -1.065218 20 1 0 -4.070349 -0.817770 -0.453990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2947981 0.5928306 0.5500684 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 493.6044988960 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) 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) 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) = -461.299688412 A.U. after 11 cycles Convg = 0.5144D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005633179 RMS 0.000608666 Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.99D-02 DXMaxT set to 5.23D-01 Eigenvalues --- 0.00230 0.00980 0.01400 0.01527 0.01913 Eigenvalues --- 0.01942 0.01955 0.01973 0.01983 0.01987 Eigenvalues --- 0.01991 0.02279 0.03610 0.04165 0.05249 Eigenvalues --- 0.05522 0.05865 0.09355 0.11114 0.12852 Eigenvalues --- 0.13608 0.15593 0.16000 0.16000 0.16004 Eigenvalues --- 0.16045 0.17672 0.21772 0.21975 0.22067 Eigenvalues --- 0.22680 0.23623 0.24985 0.25375 0.28274 Eigenvalues --- 0.34246 0.34357 0.34381 0.34449 0.34498 Eigenvalues --- 0.38522 0.40207 0.41161 0.43355 0.43701 Eigenvalues --- 0.43812 0.43873 0.43926 0.44436 0.44752 Eigenvalues --- 0.47587 0.51370 0.53560 0.790701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.57667 -0.47878 -0.13010 0.03221 Cosine: 0.992 > 0.710 Length: 1.150 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00278532 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63443 0.00054 0.00075 0.00095 0.00171 2.63613 R2 2.64583 -0.00015 0.00023 -0.00092 -0.00069 2.64514 R3 2.05685 -0.00031 0.00098 -0.00072 0.00027 2.05712 R4 2.63041 -0.00000 -0.00053 0.00005 -0.00048 2.62993 R5 2.64983 0.00049 0.00131 0.00044 0.00175 2.65159 R6 2.05708 -0.00035 0.00113 -0.00100 0.00013 2.05721 R7 2.64400 -0.00032 -0.00314 0.00116 -0.00198 2.64202 R8 2.05945 -0.00043 0.00126 -0.00135 -0.00010 2.05935 R9 2.64429 -0.00027 0.00056 -0.00181 -0.00125 2.64304 R10 2.05272 -0.00039 0.00045 -0.00058 -0.00013 2.05259 R11 2.89087 0.00018 0.00140 -0.00046 0.00093 2.89181 R12 2.85993 -0.00030 0.00017 -0.00098 -0.00080 2.85912 R13 2.07246 -0.00007 -0.00029 0.00001 -0.00029 2.07217 R14 2.07237 -0.00004 -0.00029 0.00010 -0.00019 2.07218 R15 2.69369 -0.00088 -0.00399 0.00014 -0.00385 2.68984 R16 2.08262 0.00009 0.00049 0.00014 0.00063 2.08325 R17 2.08244 0.00009 0.00047 0.00018 0.00066 2.08309 R18 2.57247 0.00563 0.01308 0.00194 0.01502 2.58749 R19 1.83091 0.00014 0.00020 -0.00001 0.00020 1.83110 R20 1.83149 0.00049 0.00353 -0.00020 0.00333 1.83482 A1 2.12078 -0.00017 0.00066 -0.00135 -0.00070 2.12008 A2 2.07653 0.00014 0.00045 0.00062 0.00108 2.07760 A3 2.08586 0.00003 -0.00111 0.00073 -0.00038 2.08548 A4 2.12511 -0.00009 -0.00097 0.00046 -0.00052 2.12459 A5 2.07517 0.00013 0.00193 -0.00057 0.00136 2.07653 A6 2.08288 -0.00004 -0.00095 0.00011 -0.00084 2.08204 A7 2.09471 -0.00030 -0.00195 -0.00049 -0.00244 2.09227 A8 2.09668 -0.00004 0.00065 -0.00114 -0.00049 2.09618 A9 2.09179 0.00033 0.00130 0.00163 0.00293 2.09472 A10 2.09119 -0.00029 -0.00084 -0.00154 -0.00237 2.08882 A11 2.11525 0.00027 0.00323 -0.00018 0.00305 2.11830 A12 2.07672 0.00003 -0.00239 0.00172 -0.00068 2.07605 A13 1.96328 0.00001 0.00173 -0.00114 0.00059 1.96387 A14 1.88668 -0.00004 -0.00070 -0.00021 -0.00091 1.88577 A15 1.88630 -0.00006 -0.00078 -0.00032 -0.00110 1.88520 A16 1.93035 0.00003 -0.00075 0.00111 0.00037 1.93072 A17 1.92951 0.00005 -0.00130 0.00185 0.00054 1.93005 A18 1.86421 0.00001 0.00182 -0.00138 0.00045 1.86466 A19 1.87972 0.00007 -0.00109 0.00124 0.00015 1.87987 A20 1.91276 -0.00013 0.00061 -0.00224 -0.00164 1.91113 A21 1.91265 -0.00011 0.00051 -0.00191 -0.00140 1.91125 A22 1.94286 0.00008 0.00162 0.00055 0.00219 1.94505 A23 1.94295 0.00008 0.00154 0.00077 0.00233 1.94528 A24 1.87299 0.00000 -0.00321 0.00145 -0.00174 1.87124 A25 2.05132 0.00019 0.00027 0.00115 0.00141 2.05273 A26 2.11558 -0.00006 0.00005 -0.00046 -0.00040 2.11518 A27 2.11589 -0.00013 -0.00033 -0.00067 -0.00100 2.11489 A28 2.08326 0.00066 0.00283 0.00178 0.00462 2.08788 A29 2.14484 -0.00013 -0.00206 0.00146 -0.00060 2.14424 A30 2.05508 -0.00054 -0.00077 -0.00324 -0.00402 2.05106 A31 1.88181 0.00010 0.00326 -0.00148 0.00178 1.88359 A32 1.90393 -0.00008 -0.00487 0.00035 -0.00451 1.89942 D1 0.00069 0.00001 0.00012 0.00040 0.00051 0.00120 D2 -3.13471 0.00001 0.00009 0.00063 0.00072 -3.13399 D3 3.13504 0.00000 -0.00007 0.00019 0.00011 3.13515 D4 -0.00035 0.00000 -0.00010 0.00041 0.00032 -0.00004 D5 0.00026 -0.00001 0.00072 -0.00135 -0.00064 -0.00038 D6 -3.11146 -0.00001 0.00126 -0.00225 -0.00099 -3.11245 D7 -3.13406 -0.00001 0.00090 -0.00114 -0.00024 -3.13430 D8 0.03741 -0.00001 0.00145 -0.00204 -0.00059 0.03682 D9 -0.00037 -0.00000 -0.00021 -0.00017 -0.00037 -0.00074 D10 3.13506 -0.00001 -0.00001 -0.00055 -0.00056 3.13450 D11 -3.13494 -0.00000 -0.00008 0.00013 0.00006 -3.13489 D12 0.00048 -0.00000 0.00012 -0.00025 -0.00013 0.00035 D13 -0.00042 0.00001 -0.00067 0.00124 0.00057 0.00015 D14 3.11129 0.00001 -0.00121 0.00214 0.00093 3.11222 D15 3.13413 0.00001 -0.00079 0.00094 0.00015 3.13427 D16 -0.03735 0.00001 -0.00133 0.00184 0.00051 -0.03684 D17 -0.00147 -0.00000 -0.00101 0.00071 -0.00030 -0.00178 D18 -3.13878 0.00001 -0.00138 0.00157 0.00019 -3.13859 D19 3.13394 -0.00000 -0.00099 0.00047 -0.00052 3.13342 D20 -0.00337 0.00000 -0.00137 0.00134 -0.00003 -0.00340 D21 0.00131 0.00000 0.00105 -0.00082 0.00023 0.00155 D22 3.13884 -0.00001 0.00140 -0.00163 -0.00023 3.13861 D23 -3.13425 0.00000 0.00084 -0.00044 0.00040 -3.13385 D24 0.00328 -0.00000 0.00120 -0.00125 -0.00006 0.00322 D25 3.14118 0.00001 -0.00104 0.00174 0.00070 -3.14131 D26 -1.02593 0.00007 0.00064 0.00184 0.00248 -1.02344 D27 1.02507 -0.00007 -0.00257 0.00116 -0.00140 1.02367 D28 -1.00559 0.00003 -0.00135 0.00225 0.00090 -1.00469 D29 1.11048 0.00009 0.00033 0.00235 0.00269 1.11317 D30 -3.12170 -0.00005 -0.00288 0.00168 -0.00120 -3.12290 D31 1.00611 -0.00002 0.00003 0.00037 0.00039 1.00650 D32 3.12218 0.00004 0.00171 0.00047 0.00218 3.12436 D33 -1.11000 -0.00010 -0.00149 -0.00021 -0.00170 -1.11170 D34 1.55891 0.00003 0.00133 0.00252 0.00385 1.56276 D35 -1.55170 0.00002 0.00189 0.00156 0.00345 -1.54826 D36 -0.55267 0.00005 0.00157 0.00279 0.00436 -0.54831 D37 2.61991 0.00005 0.00213 0.00183 0.00396 2.62386 D38 -2.61380 -0.00001 0.00060 0.00263 0.00323 -2.61057 D39 0.55878 -0.00001 0.00116 0.00167 0.00283 0.56161 D40 -3.13863 0.00000 0.00069 0.00030 0.00100 -3.13763 D41 1.04739 0.00007 -0.00031 0.00194 0.00160 1.04899 D42 -1.04155 -0.00004 0.00153 -0.00079 0.00076 -1.04079 D43 0.00046 0.00001 0.00023 -0.00012 0.00011 0.00057 D44 -3.13692 0.00001 -0.00014 0.00072 0.00057 -3.13634 Item Value Threshold Converged? Maximum Force 0.005633 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.008029 0.001800 NO RMS Displacement 0.002786 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397666 0.000000 3 C 1.394982 2.778905 0.000000 4 C 2.784430 1.391698 2.417471 0.000000 5 C 2.538102 2.540837 3.827086 3.828367 0.000000 6 C 3.373416 3.368415 4.595776 4.591133 1.530278 7 C 1.399745 1.403159 2.438052 2.441247 1.512983 8 C 2.417389 2.412607 1.398095 1.398638 4.334952 9 O 4.591393 4.588818 5.897997 5.894439 2.385989 10 O 3.689270 3.643280 2.430359 2.366558 5.703071 11 H 1.088580 3.389269 2.145961 3.872934 2.741481 12 H 3.387457 1.088630 3.867479 2.142398 2.741083 13 H 2.158347 3.868643 1.089762 3.406524 4.695675 14 H 3.870522 2.165735 3.395807 1.086183 4.705548 15 H 2.697308 3.395464 4.072087 4.567730 1.096546 16 H 3.389654 2.701607 4.562703 4.072590 1.096552 17 H 3.159243 3.765909 4.321077 4.785519 2.164090 18 H 3.772565 3.150122 4.790423 4.312436 2.164118 19 H 5.244219 5.237424 6.495363 6.488217 3.232070 20 H 3.838566 4.327501 2.454438 3.175887 6.116118 6 7 8 9 10 6 C 0.000000 7 C 2.530714 0.000000 8 C 5.100147 2.822289 0.000000 9 O 1.423403 3.748024 6.455650 0.000000 10 O 6.423354 4.190574 1.369241 7.798063 0.000000 11 H 3.450577 2.155094 3.398007 4.482137 4.570968 12 H 3.437149 2.156079 3.393912 4.472336 4.507346 13 H 5.400035 3.421466 2.160253 6.660530 2.694069 14 H 5.401525 3.429480 2.146306 6.665235 2.570572 15 H 2.140990 2.158743 4.840050 2.590885 6.193695 16 H 2.140569 2.158269 4.837750 2.591217 6.173380 17 H 1.102406 2.767826 5.017350 2.094919 6.286598 18 H 1.102325 2.768002 5.015975 2.095013 6.267334 19 H 1.952906 4.464771 7.038930 0.968978 8.345585 20 H 6.823713 4.622157 1.917208 8.192886 0.970944 11 12 13 14 15 11 H 0.000000 12 H 4.294155 0.000000 13 H 2.469949 4.957211 0.000000 14 H 4.958961 2.484631 4.295537 0.000000 15 H 2.497719 3.718338 4.768548 5.516933 0.000000 16 H 3.714344 2.501883 5.504938 4.782538 1.761082 17 H 3.038889 4.090306 4.964345 5.677989 2.493593 18 H 4.105434 3.018068 5.681282 4.962397 3.056440 19 H 5.115399 5.098146 7.223541 7.222359 3.482345 20 H 4.547840 5.278573 2.298170 3.518733 6.475168 16 17 18 19 20 16 H 0.000000 17 H 3.056162 0.000000 18 H 2.492595 1.774738 0.000000 19 H 3.480582 2.339596 2.336870 0.000000 20 H 6.697550 6.554993 6.777319 8.731459 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326257 -1.195498 0.287194 2 6 0 -0.317091 1.202147 0.283320 3 6 0 -1.694370 -1.196451 0.014724 4 6 0 -1.681796 1.220985 0.011201 5 6 0 1.880875 -0.007345 0.685720 6 6 0 2.699889 -0.002637 -0.606931 7 6 0 0.390142 -0.001163 0.427273 8 6 0 -2.377447 0.015337 -0.125442 9 8 0 4.077011 -0.009421 -0.246978 10 8 0 -3.719174 0.085546 -0.389379 11 1 0 0.190769 -2.146837 0.399651 12 1 0 0.211772 2.147263 0.393665 13 1 0 -2.231572 -2.139565 -0.082901 14 1 0 -2.224788 2.155956 -0.092639 15 1 0 2.168429 -0.891668 1.266839 16 1 0 2.173494 0.869384 1.275760 17 1 0 2.437190 -0.885763 -1.212222 18 1 0 2.443088 0.888937 -1.202136 19 1 0 4.598670 -0.002812 -1.063524 20 1 0 -4.073431 -0.816151 -0.454001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2924886 0.5927171 0.5498845 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 493.4620997770 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) 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) SCF Done: E(RB+HF-LYP) = -461.299739279 A.U. after 9 cycles Convg = 0.6698D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001131221 RMS 0.000155370 Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.24D-02 DXMaxT set to 5.23D-01 Eigenvalues --- 0.00230 0.00973 0.01400 0.01528 0.01914 Eigenvalues --- 0.01942 0.01955 0.01972 0.01984 0.01987 Eigenvalues --- 0.01991 0.02277 0.03610 0.04163 0.05247 Eigenvalues --- 0.05527 0.05883 0.09358 0.11120 0.12854 Eigenvalues --- 0.13608 0.15525 0.16000 0.16004 0.16008 Eigenvalues --- 0.16024 0.17807 0.21605 0.21968 0.22026 Eigenvalues --- 0.22272 0.23328 0.24979 0.25553 0.28267 Eigenvalues --- 0.34083 0.34363 0.34384 0.34431 0.34498 Eigenvalues --- 0.37979 0.40228 0.41020 0.42834 0.43269 Eigenvalues --- 0.43811 0.43869 0.43924 0.44153 0.44618 Eigenvalues --- 0.45262 0.51283 0.52492 0.772961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.08928 -0.06714 -0.01999 -0.01352 0.01137 Cosine: 0.913 > 0.670 Length: 1.062 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00151080 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63613 0.00012 0.00037 0.00002 0.00039 2.63652 R2 2.64514 0.00003 0.00018 -0.00018 0.00000 2.64514 R3 2.05712 -0.00044 -0.00095 0.00002 -0.00094 2.05618 R4 2.62993 0.00011 0.00014 0.00013 0.00027 2.63019 R5 2.65159 -0.00010 0.00042 -0.00058 -0.00016 2.65143 R6 2.05721 -0.00041 -0.00095 0.00005 -0.00090 2.05632 R7 2.64202 -0.00021 -0.00029 -0.00027 -0.00056 2.64146 R8 2.05935 -0.00051 -0.00099 -0.00016 -0.00115 2.05820 R9 2.64304 0.00001 0.00003 -0.00005 -0.00002 2.64302 R10 2.05259 -0.00041 -0.00098 0.00009 -0.00089 2.05170 R11 2.89181 0.00014 0.00038 0.00016 0.00054 2.89235 R12 2.85912 -0.00011 -0.00052 0.00019 -0.00033 2.85880 R13 2.07217 0.00003 -0.00009 0.00017 0.00008 2.07225 R14 2.07218 0.00003 -0.00008 0.00018 0.00010 2.07228 R15 2.68984 0.00001 -0.00066 0.00054 -0.00013 2.68971 R16 2.08325 -0.00002 -0.00006 0.00004 -0.00002 2.08322 R17 2.08309 -0.00002 -0.00006 0.00003 -0.00002 2.08307 R18 2.58749 -0.00002 0.00048 0.00035 0.00082 2.58832 R19 1.83110 0.00001 0.00020 -0.00017 0.00003 1.83113 R20 1.83482 -0.00113 -0.00091 -0.00041 -0.00132 1.83350 A1 2.12008 0.00004 -0.00011 0.00027 0.00016 2.12025 A2 2.07760 -0.00006 0.00005 -0.00031 -0.00026 2.07735 A3 2.08548 0.00002 0.00006 0.00004 0.00010 2.08557 A4 2.12459 -0.00008 -0.00024 -0.00009 -0.00033 2.12427 A5 2.07653 0.00006 0.00020 0.00021 0.00041 2.07694 A6 2.08204 0.00001 0.00003 -0.00011 -0.00008 2.08196 A7 2.09227 -0.00011 -0.00036 -0.00024 -0.00060 2.09167 A8 2.09618 0.00004 -0.00007 0.00017 0.00010 2.09628 A9 2.09472 0.00007 0.00043 0.00007 0.00050 2.09522 A10 2.08882 -0.00001 -0.00026 0.00012 -0.00014 2.08868 A11 2.11830 -0.00005 0.00026 -0.00043 -0.00017 2.11813 A12 2.07605 0.00006 0.00000 0.00031 0.00031 2.07636 A13 1.96387 -0.00009 -0.00003 -0.00029 -0.00032 1.96355 A14 1.88577 0.00004 0.00003 0.00006 0.00009 1.88586 A15 1.88520 0.00005 0.00003 0.00023 0.00026 1.88546 A16 1.93072 0.00002 -0.00002 0.00016 0.00014 1.93086 A17 1.93005 0.00003 -0.00003 0.00033 0.00030 1.93035 A18 1.86466 -0.00004 0.00002 -0.00050 -0.00048 1.86418 A19 1.87987 0.00014 0.00028 0.00035 0.00064 1.88050 A20 1.91113 -0.00001 0.00005 -0.00016 -0.00012 1.91101 A21 1.91125 -0.00001 0.00006 -0.00019 -0.00013 1.91112 A22 1.94505 -0.00007 -0.00010 -0.00012 -0.00021 1.94484 A23 1.94528 -0.00008 -0.00009 -0.00032 -0.00040 1.94488 A24 1.87124 0.00003 -0.00022 0.00041 0.00021 1.87145 A25 2.05273 0.00004 0.00028 -0.00004 0.00024 2.05297 A26 2.11518 0.00003 -0.00013 0.00024 0.00012 2.11529 A27 2.11489 -0.00007 -0.00015 -0.00020 -0.00036 2.11454 A28 2.08788 0.00012 0.00070 -0.00003 0.00067 2.08854 A29 2.14424 -0.00012 -0.00057 0.00011 -0.00046 2.14378 A30 2.05106 -0.00001 -0.00013 -0.00008 -0.00021 2.05085 A31 1.88359 -0.00004 -0.00007 -0.00001 -0.00008 1.88352 A32 1.89942 0.00004 0.00040 -0.00002 0.00038 1.89979 D1 0.00120 -0.00001 0.00005 -0.00049 -0.00044 0.00077 D2 -3.13399 -0.00001 0.00003 -0.00060 -0.00057 -3.13456 D3 3.13515 0.00000 0.00006 0.00011 0.00017 3.13532 D4 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00000 D5 -0.00038 0.00001 -0.00004 0.00047 0.00043 0.00005 D6 -3.11245 0.00001 -0.00004 0.00059 0.00055 -3.11189 D7 -3.13430 -0.00000 -0.00005 -0.00013 -0.00017 -3.13447 D8 0.03682 -0.00000 -0.00005 -0.00000 -0.00005 0.03677 D9 -0.00074 0.00001 -0.00004 0.00030 0.00026 -0.00048 D10 3.13450 0.00001 -0.00002 0.00038 0.00036 3.13486 D11 -3.13489 -0.00000 -0.00005 -0.00006 -0.00011 -3.13499 D12 0.00035 0.00000 -0.00002 0.00002 -0.00000 0.00035 D13 0.00015 -0.00001 0.00003 -0.00038 -0.00034 -0.00020 D14 3.11222 -0.00001 0.00004 -0.00049 -0.00045 3.11177 D15 3.13427 0.00000 0.00004 -0.00002 0.00002 3.13430 D16 -0.03684 -0.00000 0.00005 -0.00013 -0.00009 -0.03693 D17 -0.00178 0.00001 -0.00006 0.00039 0.00033 -0.00144 D18 -3.13859 -0.00000 -0.00005 0.00008 0.00002 -3.13857 D19 3.13342 0.00001 -0.00004 0.00051 0.00046 3.13388 D20 -0.00340 0.00000 -0.00004 0.00020 0.00016 -0.00324 D21 0.00155 -0.00001 0.00006 -0.00030 -0.00024 0.00130 D22 3.13861 0.00000 0.00005 -0.00000 0.00005 3.13866 D23 -3.13385 -0.00001 0.00003 -0.00037 -0.00034 -3.13419 D24 0.00322 -0.00000 0.00002 -0.00008 -0.00005 0.00317 D25 -3.14131 -0.00000 0.00003 -0.00070 -0.00067 3.14121 D26 -1.02344 -0.00001 0.00011 -0.00072 -0.00061 -1.02405 D27 1.02367 0.00002 -0.00008 -0.00042 -0.00050 1.02317 D28 -1.00469 -0.00000 -0.00000 -0.00064 -0.00064 -1.00533 D29 1.11317 -0.00001 0.00008 -0.00066 -0.00058 1.11259 D30 -3.12290 0.00002 -0.00011 -0.00036 -0.00047 -3.12336 D31 1.00650 -0.00001 0.00006 -0.00108 -0.00102 1.00548 D32 3.12436 -0.00002 0.00015 -0.00110 -0.00095 3.12341 D33 -1.11170 0.00001 -0.00004 -0.00080 -0.00085 -1.11255 D34 1.56276 0.00001 0.00038 0.00166 0.00204 1.56479 D35 -1.54826 0.00001 0.00037 0.00178 0.00215 -1.54611 D36 -0.54831 0.00001 0.00038 0.00167 0.00204 -0.54627 D37 2.62386 0.00001 0.00036 0.00179 0.00216 2.62602 D38 -2.61057 0.00003 0.00038 0.00198 0.00236 -2.60821 D39 0.56161 0.00003 0.00037 0.00210 0.00247 0.56408 D40 -3.13763 0.00001 0.00011 0.00049 0.00061 -3.13703 D41 1.04899 -0.00002 -0.00005 0.00053 0.00047 1.04946 D42 -1.04079 0.00003 0.00030 0.00030 0.00061 -1.04018 D43 0.00057 0.00001 0.00003 0.00027 0.00030 0.00087 D44 -3.13634 0.00000 0.00003 -0.00004 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.005416 0.001800 NO RMS Displacement 0.001511 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397767 0.000000 3 C 1.395188 2.779458 0.000000 4 C 2.784315 1.391838 2.417676 0.000000 5 C 2.538032 2.540357 3.827237 3.827955 0.000000 6 C 3.374279 3.366751 4.596292 4.589563 1.530565 7 C 1.399746 1.403075 2.438344 2.441072 1.512810 8 C 2.416892 2.412621 1.397800 1.398628 4.334299 9 O 4.592497 4.587525 5.898826 5.893204 2.386723 10 O 3.689173 3.643650 2.430176 2.366771 5.702849 11 H 1.088084 3.388888 2.145581 3.872324 2.741418 12 H 3.387043 1.088155 3.867560 2.142387 2.740212 13 H 2.158089 3.868589 1.089154 3.406245 4.695334 14 H 3.869937 2.165366 3.395538 1.085712 4.704683 15 H 2.696934 3.395581 4.072149 4.567856 1.096590 16 H 3.389352 2.701920 4.562863 4.072919 1.096603 17 H 3.160627 3.764379 4.321923 4.783976 2.164246 18 H 3.773180 3.147515 4.790542 4.309875 2.164263 19 H 5.245373 5.235318 6.495990 6.486035 3.232676 20 H 3.838650 4.327587 2.454386 3.175657 6.115909 6 7 8 9 10 6 C 0.000000 7 C 2.530535 0.000000 8 C 5.099079 2.821817 0.000000 9 O 1.423335 3.748207 6.454892 0.000000 10 O 6.422548 4.190537 1.369678 7.797553 0.000000 11 H 3.452320 2.154744 3.397031 4.484247 4.570373 12 H 3.434399 2.155564 3.393661 4.469951 4.507533 13 H 5.400375 3.421180 2.159788 6.661237 2.693765 14 H 5.399033 3.428847 2.146102 6.663026 2.570691 15 H 2.141342 2.158724 4.839650 2.592178 6.193771 16 H 2.141051 2.158370 4.837506 2.591893 6.173597 17 H 1.102394 2.767790 5.016433 2.094705 6.285894 18 H 1.102313 2.767458 5.014259 2.094666 6.265763 19 H 1.952807 4.464643 7.037555 0.968994 8.344317 20 H 6.823326 4.622079 1.917322 8.192815 0.970244 11 12 13 14 15 11 H 0.000000 12 H 4.293292 0.000000 13 H 2.469463 4.956686 0.000000 14 H 4.957882 2.484526 4.294891 0.000000 15 H 2.497093 3.718219 4.768088 5.516741 0.000000 16 H 3.713655 2.502372 5.504426 4.782663 1.760846 17 H 3.041582 4.087624 4.965206 5.675423 2.493622 18 H 4.106914 3.014114 5.681251 4.958715 3.056663 19 H 5.118000 5.094692 7.224244 7.218914 3.483650 20 H 4.547610 5.278319 2.298507 3.518193 6.475222 16 17 18 19 20 16 H 0.000000 17 H 3.056478 0.000000 18 H 2.493313 1.774856 0.000000 19 H 3.481194 2.339466 2.336201 0.000000 20 H 6.697493 6.554923 6.776204 8.730850 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327054 -1.196335 0.286937 2 6 0 -0.316058 1.201406 0.284798 3 6 0 -1.695240 -1.196467 0.013775 4 6 0 -1.680781 1.221166 0.012118 5 6 0 1.880637 -0.009668 0.686348 6 6 0 2.699410 -0.001532 -0.606778 7 6 0 0.390081 -0.002547 0.427924 8 6 0 -2.376875 0.015896 -0.125492 9 8 0 4.076806 -0.008593 -0.248152 10 8 0 -3.718868 0.087122 -0.390061 11 1 0 0.189071 -2.147694 0.398558 12 1 0 0.213454 2.145528 0.395847 13 1 0 -2.232566 -2.138686 -0.085014 14 1 0 -2.222803 2.156189 -0.091396 15 1 0 2.168202 -0.895620 1.265058 16 1 0 2.173657 0.865162 1.279097 17 1 0 2.436763 -0.883311 -1.214029 18 1 0 2.442096 0.891478 -1.199583 19 1 0 4.597641 0.000746 -1.065215 20 1 0 -4.073737 -0.813530 -0.455394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2906165 0.5927967 0.5499812 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 493.4746417039 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) 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) SCF Done: E(RB+HF-LYP) = -461.299742067 A.U. after 8 cycles Convg = 0.5864D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000482579 RMS 0.000063414 Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 6.91D-03 DXMaxT set to 5.23D-01 Eigenvalues --- 0.00231 0.00864 0.01396 0.01528 0.01918 Eigenvalues --- 0.01942 0.01962 0.01973 0.01985 0.01987 Eigenvalues --- 0.01993 0.02279 0.03608 0.04166 0.05249 Eigenvalues --- 0.05533 0.05883 0.09357 0.11125 0.12853 Eigenvalues --- 0.13605 0.15557 0.15899 0.16000 0.16006 Eigenvalues --- 0.16047 0.17915 0.21326 0.21826 0.22090 Eigenvalues --- 0.22394 0.23279 0.24973 0.25646 0.28680 Eigenvalues --- 0.34132 0.34358 0.34383 0.34428 0.34497 Eigenvalues --- 0.38499 0.39503 0.40236 0.41220 0.43203 Eigenvalues --- 0.43812 0.43870 0.43905 0.44280 0.44786 Eigenvalues --- 0.45668 0.51241 0.52789 0.673901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.16985 -0.15357 -0.04985 0.03138 0.00108 DIIS coeff's: 0.00111 Cosine: 0.994 > 0.620 Length: 0.921 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00120557 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63652 -0.00000 0.00007 -0.00002 0.00005 2.63657 R2 2.64514 -0.00001 0.00003 -0.00007 -0.00004 2.64510 R3 2.05618 -0.00010 -0.00041 0.00008 -0.00034 2.05585 R4 2.63019 0.00000 0.00009 -0.00003 0.00006 2.63025 R5 2.65143 0.00002 -0.00003 0.00007 0.00004 2.65147 R6 2.05632 -0.00010 -0.00041 0.00007 -0.00034 2.05598 R7 2.64146 0.00001 -0.00001 0.00004 0.00003 2.64149 R8 2.05820 -0.00013 -0.00047 0.00004 -0.00043 2.05777 R9 2.64302 -0.00003 -0.00006 0.00001 -0.00005 2.64298 R10 2.05170 -0.00009 -0.00038 0.00007 -0.00031 2.05139 R11 2.89235 -0.00003 0.00007 -0.00014 -0.00007 2.89228 R12 2.85880 -0.00001 -0.00016 0.00009 -0.00007 2.85873 R13 2.07225 0.00001 0.00002 0.00002 0.00004 2.07229 R14 2.07228 0.00000 0.00002 0.00000 0.00002 2.07230 R15 2.68971 0.00005 0.00007 0.00009 0.00016 2.68988 R16 2.08322 -0.00002 -0.00005 -0.00003 -0.00008 2.08315 R17 2.08307 -0.00002 -0.00004 -0.00001 -0.00005 2.08302 R18 2.58832 -0.00030 -0.00056 0.00008 -0.00048 2.58784 R19 1.83113 -0.00001 0.00003 -0.00004 -0.00001 1.83112 R20 1.83350 -0.00048 -0.00065 -0.00022 -0.00087 1.83263 A1 2.12025 -0.00001 -0.00002 -0.00001 -0.00003 2.12021 A2 2.07735 -0.00001 -0.00006 -0.00001 -0.00007 2.07728 A3 2.08557 0.00002 0.00009 0.00001 0.00010 2.08567 A4 2.12427 -0.00000 -0.00004 0.00001 -0.00003 2.12423 A5 2.07694 -0.00001 -0.00001 -0.00004 -0.00005 2.07690 A6 2.08196 0.00001 0.00005 0.00003 0.00008 2.08203 A7 2.09167 -0.00001 -0.00007 0.00003 -0.00004 2.09163 A8 2.09628 -0.00000 -0.00001 -0.00004 -0.00005 2.09623 A9 2.09522 0.00001 0.00008 0.00001 0.00009 2.09531 A10 2.08868 -0.00001 -0.00004 -0.00001 -0.00004 2.08864 A11 2.11813 -0.00001 -0.00015 -0.00000 -0.00015 2.11798 A12 2.07636 0.00003 0.00019 0.00001 0.00019 2.07655 A13 1.96355 -0.00004 -0.00016 -0.00010 -0.00026 1.96329 A14 1.88586 0.00002 0.00006 0.00007 0.00014 1.88600 A15 1.88546 0.00001 0.00009 -0.00001 0.00008 1.88554 A16 1.93086 0.00001 0.00005 0.00002 0.00008 1.93093 A17 1.93035 0.00001 0.00011 -0.00002 0.00009 1.93044 A18 1.86418 -0.00001 -0.00016 0.00004 -0.00012 1.86406 A19 1.88050 -0.00000 0.00019 -0.00016 0.00002 1.88053 A20 1.91101 -0.00000 -0.00005 -0.00002 -0.00006 1.91095 A21 1.91112 0.00001 -0.00004 0.00012 0.00008 1.91119 A22 1.94484 -0.00001 -0.00012 -0.00004 -0.00016 1.94469 A23 1.94488 -0.00001 -0.00014 0.00004 -0.00011 1.94477 A24 1.87145 0.00001 0.00015 0.00007 0.00023 1.87168 A25 2.05297 0.00001 0.00007 -0.00000 0.00007 2.05303 A26 2.11529 0.00000 0.00000 0.00001 0.00001 2.11531 A27 2.11454 -0.00001 -0.00007 -0.00001 -0.00008 2.11445 A28 2.08854 0.00002 0.00011 -0.00003 0.00008 2.08863 A29 2.14378 -0.00001 -0.00005 -0.00003 -0.00008 2.14370 A30 2.05085 -0.00001 -0.00006 0.00006 -0.00000 2.05085 A31 1.88352 -0.00004 -0.00021 -0.00009 -0.00030 1.88322 A32 1.89979 -0.00004 0.00005 0.00006 0.00010 1.89990 D1 0.00077 0.00000 -0.00007 0.00019 0.00012 0.00089 D2 -3.13456 0.00000 -0.00006 0.00014 0.00007 -3.13448 D3 3.13532 -0.00000 -0.00001 -0.00003 -0.00004 3.13528 D4 -0.00000 -0.00000 0.00000 -0.00009 -0.00009 -0.00009 D5 0.00005 -0.00000 0.00003 -0.00023 -0.00020 -0.00015 D6 -3.11189 -0.00000 0.00000 -0.00012 -0.00011 -3.11201 D7 -3.13447 -0.00000 -0.00004 -0.00000 -0.00004 -3.13450 D8 0.03677 0.00000 -0.00006 0.00011 0.00005 0.03682 D9 -0.00048 -0.00000 0.00005 -0.00011 -0.00006 -0.00054 D10 3.13486 -0.00000 0.00003 -0.00013 -0.00010 3.13476 D11 -3.13499 0.00000 0.00003 0.00006 0.00009 -3.13490 D12 0.00035 0.00000 0.00001 0.00005 0.00005 0.00040 D13 -0.00020 0.00000 -0.00002 0.00019 0.00017 -0.00003 D14 3.11177 0.00000 0.00001 0.00008 0.00009 3.11185 D15 3.13430 -0.00000 0.00000 0.00001 0.00001 3.13431 D16 -0.03693 -0.00000 0.00003 -0.00010 -0.00007 -0.03700 D17 -0.00144 -0.00000 0.00010 -0.00011 -0.00001 -0.00145 D18 -3.13857 0.00000 0.00010 -0.00010 0.00000 -3.13857 D19 3.13388 -0.00000 0.00009 -0.00005 0.00004 3.13393 D20 -0.00324 0.00000 0.00009 -0.00004 0.00005 -0.00319 D21 0.00130 -0.00000 -0.00009 0.00007 -0.00002 0.00128 D22 3.13866 -0.00000 -0.00009 0.00006 -0.00003 3.13863 D23 -3.13419 0.00000 -0.00007 0.00009 0.00002 -3.13417 D24 0.00317 0.00000 -0.00006 0.00007 0.00001 0.00318 D25 3.14121 0.00000 -0.00004 0.00039 0.00034 3.14155 D26 -1.02405 -0.00001 -0.00010 0.00023 0.00013 -1.02392 D27 1.02317 0.00001 0.00004 0.00037 0.00041 1.02359 D28 -1.00533 0.00000 -0.00004 0.00040 0.00037 -1.00497 D29 1.11259 -0.00001 -0.00009 0.00025 0.00015 1.11275 D30 -3.12336 0.00001 0.00005 0.00039 0.00044 -3.12293 D31 1.00548 0.00000 -0.00014 0.00048 0.00034 1.00582 D32 3.12341 -0.00001 -0.00020 0.00033 0.00012 3.12353 D33 -1.11255 0.00001 -0.00006 0.00047 0.00041 -1.11214 D34 1.56479 0.00002 0.00035 0.00166 0.00201 1.56680 D35 -1.54611 0.00002 0.00031 0.00178 0.00209 -1.54401 D36 -0.54627 0.00001 0.00034 0.00162 0.00195 -0.54431 D37 2.62602 0.00001 0.00030 0.00173 0.00204 2.62806 D38 -2.60821 0.00001 0.00043 0.00157 0.00200 -2.60621 D39 0.56408 0.00002 0.00040 0.00168 0.00208 0.56616 D40 -3.13703 -0.00000 0.00008 0.00023 0.00031 -3.13671 D41 1.04946 0.00001 0.00009 0.00038 0.00047 1.04993 D42 -1.04018 0.00001 0.00007 0.00029 0.00036 -1.03982 D43 0.00087 0.00000 0.00003 0.00010 0.00014 0.00100 D44 -3.13635 0.00000 0.00003 0.00012 0.00014 -3.13620 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003585 0.001800 NO RMS Displacement 0.001206 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397816 0.000000 3 C 1.395213 2.779504 0.000000 4 C 2.784384 1.391869 2.417728 0.000000 5 C 2.537993 2.540284 3.827204 3.827913 0.000000 6 C 3.374984 3.365349 4.596738 4.588452 1.530528 7 C 1.399726 1.403097 2.438327 2.441096 1.512773 8 C 2.416899 2.412595 1.397816 1.398604 4.334200 9 O 4.592922 4.586741 5.899131 5.892561 2.386780 10 O 3.688913 3.643403 2.429914 2.366534 5.702498 11 H 1.087907 3.388799 2.145413 3.872214 2.741427 12 H 3.386938 1.087977 3.867427 2.142240 2.740125 13 H 2.157891 3.868405 1.088925 3.406098 4.695094 14 H 3.869846 2.165170 3.395501 1.085550 4.704417 15 H 2.696522 3.395956 4.071882 4.568159 1.096608 16 H 3.389005 2.702414 4.562616 4.073281 1.096615 17 H 3.161588 3.762543 4.322479 4.782379 2.164139 18 H 3.774379 3.145722 4.791508 4.308566 2.164266 19 H 5.245917 5.233824 6.496316 6.484699 3.232587 20 H 3.838312 4.327060 2.454051 3.175090 6.115404 6 7 8 9 10 6 C 0.000000 7 C 2.530257 0.000000 8 C 5.098683 2.821754 0.000000 9 O 1.423421 3.748104 6.454662 0.000000 10 O 6.421887 4.190222 1.369424 7.797053 0.000000 11 H 3.453933 2.154641 3.396853 4.485295 4.569934 12 H 3.432293 2.155484 3.393456 4.468746 4.507140 13 H 5.401032 3.420932 2.159669 6.661615 2.693528 14 H 5.397332 3.428668 2.146066 6.661896 2.570655 15 H 2.141426 2.158760 4.839625 2.592177 6.193490 16 H 2.141085 2.158413 4.837484 2.592161 6.173341 17 H 1.102354 2.767330 5.015788 2.094640 6.284971 18 H 1.102284 2.767367 5.014104 2.094645 6.265363 19 H 1.952677 4.464284 7.036973 0.968986 8.343440 20 H 6.822938 4.621583 1.916829 8.192449 0.969784 11 12 13 14 15 11 H 0.000000 12 H 4.293091 0.000000 13 H 2.469172 4.956324 0.000000 14 H 4.957612 2.484205 4.294715 0.000000 15 H 2.496368 3.718773 4.767478 5.516944 0.000000 16 H 3.713061 2.503333 5.503818 4.782952 1.760792 17 H 3.044072 4.085040 4.966238 5.673145 2.493703 18 H 4.109007 3.010987 5.682547 4.956575 3.056736 19 H 5.119558 5.092476 7.224873 7.216874 3.483691 20 H 4.547187 5.277598 2.298451 3.517721 6.474691 16 17 18 19 20 16 H 0.000000 17 H 3.056437 0.000000 18 H 2.493243 1.774949 0.000000 19 H 3.481271 2.339319 2.335813 0.000000 20 H 6.696872 6.554516 6.776211 8.730326 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327484 -1.197064 0.286090 2 6 0 -0.315520 1.200722 0.285549 3 6 0 -1.695697 -1.196451 0.012941 4 6 0 -1.680261 1.221227 0.012860 5 6 0 1.880568 -0.011495 0.686515 6 6 0 2.699110 0.000097 -0.606687 7 6 0 0.390072 -0.003660 0.427977 8 6 0 -2.376792 0.016326 -0.125519 9 8 0 4.076654 -0.008406 -0.248319 10 8 0 -3.718514 0.088209 -0.389974 11 1 0 0.188090 -2.148591 0.397093 12 1 0 0.214240 2.144421 0.397271 13 1 0 -2.233247 -2.138213 -0.086468 14 1 0 -2.221682 2.156484 -0.089980 15 1 0 2.168142 -0.898961 1.262931 16 1 0 2.173646 0.861723 1.281628 17 1 0 2.436221 -0.879965 -1.216248 18 1 0 2.442081 0.894868 -1.196900 19 1 0 4.597094 0.003409 -1.065593 20 1 0 -4.073668 -0.811803 -0.455743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2904468 0.5928663 0.5500416 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 493.4944669424 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) 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) SCF Done: E(RB+HF-LYP) = -461.299742672 A.U. after 8 cycles Convg = 0.3552D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000095834 RMS 0.000013061 Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 5.32D-03 DXMaxT set to 5.23D-01 Eigenvalues --- 0.00231 0.00639 0.01393 0.01528 0.01922 Eigenvalues --- 0.01942 0.01964 0.01974 0.01986 0.01987 Eigenvalues --- 0.01993 0.02279 0.03604 0.04170 0.05258 Eigenvalues --- 0.05541 0.05882 0.09355 0.11135 0.12856 Eigenvalues --- 0.13601 0.15567 0.15994 0.16004 0.16050 Eigenvalues --- 0.16115 0.17973 0.21579 0.22035 0.22105 Eigenvalues --- 0.22416 0.23346 0.24942 0.25639 0.28617 Eigenvalues --- 0.34161 0.34358 0.34394 0.34448 0.34499 Eigenvalues --- 0.37917 0.40242 0.40994 0.42540 0.43800 Eigenvalues --- 0.43860 0.43904 0.43949 0.44470 0.45199 Eigenvalues --- 0.47064 0.51241 0.52531 0.688441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.41844 -0.37639 -0.07088 0.03665 -0.00598 DIIS coeff's: -0.00121 -0.00064 Cosine: 0.992 > 0.500 Length: 1.176 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00130818 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63657 -0.00001 -0.00003 0.00003 0.00000 2.63657 R2 2.64510 -0.00001 -0.00002 -0.00000 -0.00002 2.64507 R3 2.05585 0.00002 -0.00006 0.00001 -0.00004 2.05580 R4 2.63025 -0.00001 0.00002 -0.00003 -0.00001 2.63024 R5 2.65147 0.00000 -0.00005 0.00005 0.00001 2.65148 R6 2.05598 0.00002 -0.00005 0.00001 -0.00004 2.05594 R7 2.64149 0.00000 -0.00000 0.00001 0.00001 2.64150 R8 2.05777 0.00002 -0.00009 0.00003 -0.00006 2.05771 R9 2.64298 -0.00000 0.00001 -0.00001 -0.00000 2.64297 R10 2.05139 0.00002 -0.00004 0.00001 -0.00004 2.05136 R11 2.89228 -0.00001 -0.00004 0.00001 -0.00004 2.89224 R12 2.85873 0.00002 0.00004 0.00001 0.00004 2.85877 R13 2.07229 -0.00001 0.00003 -0.00005 -0.00002 2.07227 R14 2.07230 0.00000 0.00002 -0.00001 0.00001 2.07231 R15 2.68988 0.00003 0.00014 0.00001 0.00014 2.69002 R16 2.08315 -0.00000 -0.00003 -0.00000 -0.00003 2.08312 R17 2.08302 -0.00000 -0.00002 -0.00001 -0.00003 2.08299 R18 2.58784 -0.00010 -0.00026 -0.00003 -0.00028 2.58755 R19 1.83112 0.00000 -0.00003 0.00003 0.00000 1.83112 R20 1.83263 -0.00005 -0.00031 0.00000 -0.00031 1.83231 A1 2.12021 -0.00000 0.00003 -0.00003 -0.00000 2.12021 A2 2.07728 0.00000 -0.00006 0.00004 -0.00002 2.07726 A3 2.08567 -0.00000 0.00003 -0.00001 0.00002 2.08569 A4 2.12423 0.00000 -0.00001 0.00001 0.00001 2.12424 A5 2.07690 -0.00001 -0.00001 -0.00002 -0.00004 2.07686 A6 2.08203 0.00000 0.00002 0.00001 0.00003 2.08206 A7 2.09163 0.00001 0.00001 0.00001 0.00002 2.09165 A8 2.09623 -0.00000 0.00001 -0.00002 -0.00001 2.09622 A9 2.09531 -0.00000 -0.00002 0.00001 -0.00001 2.09530 A10 2.08864 0.00000 0.00003 -0.00002 0.00001 2.08865 A11 2.11798 -0.00000 -0.00009 0.00005 -0.00005 2.11794 A12 2.07655 -0.00000 0.00006 -0.00003 0.00003 2.07658 A13 1.96329 0.00001 -0.00010 0.00007 -0.00002 1.96326 A14 1.88600 -0.00000 0.00006 -0.00007 -0.00001 1.88599 A15 1.88554 0.00000 0.00005 0.00003 0.00007 1.88561 A16 1.93093 -0.00000 0.00002 -0.00008 -0.00006 1.93088 A17 1.93044 -0.00000 0.00002 0.00000 0.00002 1.93047 A18 1.86406 0.00000 -0.00005 0.00005 -0.00000 1.86406 A19 1.88053 -0.00000 -0.00002 0.00006 0.00003 1.88056 A20 1.91095 0.00000 0.00001 0.00002 0.00003 1.91098 A21 1.91119 0.00000 0.00006 0.00000 0.00006 1.91125 A22 1.94469 0.00000 -0.00007 0.00003 -0.00004 1.94465 A23 1.94477 -0.00000 -0.00006 -0.00006 -0.00012 1.94465 A24 1.87168 -0.00000 0.00010 -0.00005 0.00005 1.87173 A25 2.05303 -0.00000 -0.00002 0.00001 -0.00001 2.05302 A26 2.11531 0.00001 0.00003 0.00003 0.00006 2.11537 A27 2.11445 -0.00001 -0.00002 -0.00003 -0.00005 2.11440 A28 2.08863 -0.00001 -0.00005 0.00002 -0.00003 2.08860 A29 2.14370 0.00000 -0.00001 0.00000 -0.00001 2.14369 A30 2.05085 0.00000 0.00006 -0.00002 0.00004 2.05089 A31 1.88322 0.00000 -0.00009 0.00007 -0.00002 1.88320 A32 1.89990 -0.00002 -0.00003 -0.00001 -0.00003 1.89987 D1 0.00089 -0.00000 0.00002 -0.00008 -0.00007 0.00082 D2 -3.13448 -0.00000 -0.00001 -0.00008 -0.00009 -3.13458 D3 3.13528 0.00000 -0.00002 0.00007 0.00005 3.13533 D4 -0.00009 0.00000 -0.00005 0.00008 0.00002 -0.00007 D5 -0.00015 0.00000 -0.00004 0.00015 0.00011 -0.00003 D6 -3.11201 0.00000 0.00002 0.00010 0.00012 -3.11189 D7 -3.13450 0.00000 0.00001 -0.00001 -0.00000 -3.13451 D8 0.03682 0.00000 0.00007 -0.00006 0.00000 0.03682 D9 -0.00054 0.00000 -0.00001 0.00002 0.00002 -0.00053 D10 3.13476 0.00000 -0.00002 0.00004 0.00002 3.13478 D11 -3.13490 0.00000 0.00004 -0.00004 0.00001 -3.13489 D12 0.00040 0.00000 0.00003 -0.00002 0.00001 0.00041 D13 -0.00003 -0.00000 0.00003 -0.00012 -0.00009 -0.00011 D14 3.11185 -0.00000 -0.00003 -0.00007 -0.00009 3.11176 D15 3.13431 -0.00000 -0.00002 -0.00006 -0.00008 3.13423 D16 -0.03700 -0.00000 -0.00008 -0.00001 -0.00008 -0.03708 D17 -0.00145 -0.00000 0.00001 -0.00001 -0.00001 -0.00146 D18 -3.13857 0.00000 -0.00002 0.00003 0.00001 -3.13856 D19 3.13393 -0.00000 0.00003 -0.00001 0.00002 3.13394 D20 -0.00319 0.00000 0.00001 0.00003 0.00003 -0.00315 D21 0.00128 0.00000 -0.00001 0.00004 0.00003 0.00131 D22 3.13863 0.00000 0.00001 0.00000 0.00002 3.13865 D23 -3.13417 0.00000 0.00000 0.00002 0.00003 -3.13415 D24 0.00318 0.00000 0.00002 -0.00001 0.00001 0.00319 D25 3.14155 -0.00000 0.00008 -0.00032 -0.00024 3.14130 D26 -1.02392 0.00000 -0.00002 -0.00024 -0.00025 -1.02417 D27 1.02359 0.00000 0.00014 -0.00028 -0.00015 1.02344 D28 -1.00497 -0.00000 0.00008 -0.00043 -0.00034 -1.00531 D29 1.11275 -0.00000 -0.00001 -0.00034 -0.00035 1.11240 D30 -3.12293 -0.00000 0.00014 -0.00039 -0.00024 -3.12317 D31 1.00582 -0.00000 0.00009 -0.00040 -0.00031 1.00551 D32 3.12353 -0.00000 -0.00001 -0.00031 -0.00032 3.12321 D33 -1.11214 0.00000 0.00014 -0.00036 -0.00021 -1.11236 D34 1.56680 0.00001 0.00084 0.00139 0.00222 1.56903 D35 -1.54401 0.00001 0.00089 0.00134 0.00223 -1.54178 D36 -0.54431 0.00001 0.00081 0.00149 0.00230 -0.54201 D37 2.62806 0.00001 0.00087 0.00144 0.00230 2.63036 D38 -2.60621 0.00001 0.00084 0.00148 0.00232 -2.60389 D39 0.56616 0.00001 0.00090 0.00142 0.00233 0.56849 D40 -3.13671 0.00000 0.00014 0.00026 0.00040 -3.13631 D41 1.04993 0.00000 0.00019 0.00018 0.00037 1.05030 D42 -1.03982 0.00001 0.00016 0.00026 0.00042 -1.03940 D43 0.00100 0.00000 0.00007 0.00007 0.00014 0.00114 D44 -3.13620 0.00000 0.00004 0.00011 0.00016 -3.13605 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004279 0.001800 NO RMS Displacement 0.001308 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397803 0.000000 3 C 1.395215 2.779483 0.000000 4 C 2.784377 1.391864 2.417710 0.000000 5 C 2.538044 2.540269 3.827245 3.827908 0.000000 6 C 3.376118 3.364169 4.597524 4.587533 1.530509 7 C 1.399713 1.403101 2.438317 2.441099 1.512794 8 C 2.416919 2.412598 1.397822 1.398601 4.334238 9 O 4.593883 4.585928 5.899865 5.891907 2.386853 10 O 3.688781 3.643281 2.429780 2.366432 5.702387 11 H 1.087883 3.388774 2.145386 3.872184 2.741510 12 H 3.386915 1.087955 3.867384 2.142195 2.740102 13 H 2.157861 3.868352 1.088892 3.406051 4.695112 14 H 3.869821 2.165122 3.395486 1.085532 4.704355 15 H 2.695998 3.396320 4.071536 4.568430 1.096598 16 H 3.388627 2.702976 4.562363 4.073685 1.096621 17 H 3.163373 3.761262 4.323790 4.781368 2.164129 18 H 3.775683 3.143997 4.792446 4.307202 2.164279 19 H 5.247268 5.232530 6.497361 6.483599 3.232633 20 H 3.838084 4.326790 2.453826 3.174835 6.115183 6 7 8 9 10 6 C 0.000000 7 C 2.530238 0.000000 8 C 5.098619 2.821773 0.000000 9 O 1.423495 3.748187 6.454707 0.000000 10 O 6.421630 4.190093 1.369274 7.796909 0.000000 11 H 3.455954 2.154622 3.396840 4.487015 4.569774 12 H 3.430296 2.155487 3.393421 4.467239 4.506992 13 H 5.402217 3.420887 2.159641 6.662708 2.693407 14 H 5.395935 3.428636 2.146069 6.660792 2.570640 15 H 2.141392 2.158730 4.839628 2.592380 6.193358 16 H 2.141129 2.158454 4.837569 2.592149 6.173302 17 H 1.102337 2.767430 5.015887 2.094666 6.284869 18 H 1.102270 2.767316 5.013937 2.094612 6.264988 19 H 1.952728 4.464325 7.036940 0.968988 8.343191 20 H 6.823019 4.621326 1.916554 8.192579 0.969619 11 12 13 14 15 11 H 0.000000 12 H 4.293068 0.000000 13 H 2.469123 4.956248 0.000000 14 H 4.957563 2.484103 4.294682 0.000000 15 H 2.495421 3.719406 4.766943 5.517314 0.000000 16 H 3.712422 2.504376 5.503388 4.783477 1.760788 17 H 3.047269 4.082879 4.968174 5.671552 2.493547 18 H 4.111222 3.007914 5.683983 4.954505 3.056724 19 H 5.122037 5.090136 7.226515 7.215081 3.483934 20 H 4.546954 5.277295 2.298307 3.517539 6.474291 16 17 18 19 20 16 H 0.000000 17 H 3.056465 0.000000 18 H 2.493416 1.774955 0.000000 19 H 3.481193 2.339459 2.335605 0.000000 20 H 6.696531 6.554950 6.776320 8.730588 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328146 -1.197906 0.285263 2 6 0 -0.314924 1.199859 0.286540 3 6 0 -1.696343 -1.196357 0.012026 4 6 0 -1.679637 1.221295 0.013808 5 6 0 1.880565 -0.013735 0.686517 6 6 0 2.699037 0.001590 -0.606668 7 6 0 0.390042 -0.005003 0.428033 8 6 0 -2.376809 0.016880 -0.125553 9 8 0 4.076682 -0.007764 -0.248415 10 8 0 -3.718332 0.089632 -0.390000 11 1 0 0.186898 -2.149780 0.395518 12 1 0 0.215280 2.143192 0.399026 13 1 0 -2.234358 -2.137733 -0.088159 14 1 0 -2.220511 2.156927 -0.088316 15 1 0 2.168018 -0.902969 1.260242 16 1 0 2.173748 0.857646 1.284277 17 1 0 2.436252 -0.876766 -1.218698 18 1 0 2.441996 0.898012 -1.194338 19 1 0 4.597039 0.006782 -1.065700 20 1 0 -4.073872 -0.810008 -0.456329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2903011 0.5928775 0.5500530 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 493.4989966514 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) 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) SCF Done: E(RB+HF-LYP) = -461.299742826 A.U. after 7 cycles Convg = 0.8582D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000112942 RMS 0.000014699 Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 5.73D-03 DXMaxT set to 5.23D-01 Eigenvalues --- 0.00234 0.00247 0.01394 0.01528 0.01928 Eigenvalues --- 0.01942 0.01969 0.01977 0.01987 0.01988 Eigenvalues --- 0.01999 0.02280 0.03601 0.04175 0.05280 Eigenvalues --- 0.05541 0.05900 0.09357 0.11158 0.12882 Eigenvalues --- 0.13594 0.15541 0.16003 0.16027 0.16084 Eigenvalues --- 0.16100 0.17842 0.21291 0.22083 0.22168 Eigenvalues --- 0.22571 0.23313 0.24911 0.25693 0.28626 Eigenvalues --- 0.34024 0.34379 0.34397 0.34480 0.34504 Eigenvalues --- 0.37924 0.40246 0.41001 0.42912 0.43384 Eigenvalues --- 0.43813 0.43868 0.43947 0.44528 0.45421 Eigenvalues --- 0.45788 0.51333 0.54769 0.949811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.30531 -1.05678 -0.36550 0.12627 0.00570 DIIS coeff's: -0.01513 0.00087 -0.00074 Cosine: 0.987 > 0.500 Length: 1.463 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00263071 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63657 -0.00000 0.00001 0.00001 0.00002 2.63659 R2 2.64507 -0.00000 -0.00007 0.00002 -0.00005 2.64503 R3 2.05580 0.00003 0.00008 -0.00004 0.00004 2.05584 R4 2.63024 -0.00001 -0.00005 0.00000 -0.00005 2.63020 R5 2.65148 0.00001 0.00007 -0.00005 0.00002 2.65150 R6 2.05594 0.00004 0.00008 -0.00003 0.00005 2.05599 R7 2.64150 0.00001 0.00003 -0.00006 -0.00002 2.64148 R8 2.05771 0.00004 0.00006 -0.00002 0.00005 2.05775 R9 2.64297 0.00001 -0.00001 0.00004 0.00003 2.64301 R10 2.05136 0.00003 0.00008 -0.00004 0.00004 2.05140 R11 2.89224 -0.00001 -0.00010 0.00004 -0.00006 2.89219 R12 2.85877 0.00001 0.00010 -0.00006 0.00005 2.85881 R13 2.07227 -0.00000 -0.00003 0.00001 -0.00002 2.07225 R14 2.07231 -0.00000 0.00001 0.00001 0.00001 2.07233 R15 2.69002 -0.00001 0.00014 -0.00007 0.00007 2.69009 R16 2.08312 0.00000 -0.00003 0.00000 -0.00003 2.08309 R17 2.08299 0.00000 -0.00002 0.00002 0.00000 2.08299 R18 2.58755 0.00002 -0.00005 -0.00005 -0.00010 2.58745 R19 1.83112 -0.00000 -0.00001 0.00000 -0.00001 1.83112 R20 1.83231 0.00011 -0.00023 0.00012 -0.00011 1.83221 A1 2.12021 0.00000 -0.00002 0.00003 0.00001 2.12022 A2 2.07726 0.00000 0.00002 -0.00001 0.00000 2.07726 A3 2.08569 -0.00000 0.00000 -0.00001 -0.00001 2.08568 A4 2.12424 0.00000 0.00002 -0.00002 0.00000 2.12424 A5 2.07686 -0.00000 -0.00005 0.00004 -0.00001 2.07685 A6 2.08206 -0.00000 0.00003 -0.00002 0.00001 2.08207 A7 2.09165 0.00001 0.00004 -0.00002 0.00002 2.09166 A8 2.09622 -0.00000 -0.00004 0.00004 -0.00001 2.09622 A9 2.09530 -0.00001 0.00000 -0.00001 -0.00001 2.09529 A10 2.08865 0.00000 -0.00000 0.00002 0.00002 2.08867 A11 2.11794 0.00000 0.00001 -0.00000 0.00001 2.11794 A12 2.07658 -0.00001 -0.00001 -0.00002 -0.00003 2.07656 A13 1.96326 0.00001 -0.00001 0.00000 -0.00001 1.96326 A14 1.88599 0.00000 -0.00003 0.00006 0.00003 1.88602 A15 1.88561 -0.00001 0.00005 -0.00005 0.00001 1.88562 A16 1.93088 -0.00001 -0.00008 -0.00006 -0.00013 1.93074 A17 1.93047 0.00000 0.00001 0.00007 0.00007 1.93054 A18 1.86406 0.00000 0.00006 -0.00002 0.00003 1.86410 A19 1.88056 -0.00001 -0.00004 -0.00002 -0.00006 1.88050 A20 1.91098 -0.00000 0.00002 -0.00006 -0.00004 1.91093 A21 1.91125 0.00001 0.00009 0.00006 0.00015 1.91140 A22 1.94465 0.00001 -0.00001 -0.00001 -0.00002 1.94463 A23 1.94465 0.00001 -0.00008 0.00005 -0.00004 1.94461 A24 1.87173 -0.00000 0.00003 -0.00001 0.00002 1.87174 A25 2.05302 -0.00000 -0.00001 -0.00000 -0.00001 2.05302 A26 2.11537 0.00001 0.00007 0.00006 0.00013 2.11550 A27 2.11440 -0.00000 -0.00006 -0.00006 -0.00012 2.11428 A28 2.08860 -0.00001 -0.00003 -0.00000 -0.00003 2.08856 A29 2.14369 0.00001 -0.00001 0.00001 0.00001 2.14369 A30 2.05089 0.00000 0.00004 -0.00001 0.00003 2.05092 A31 1.88320 0.00000 0.00001 -0.00007 -0.00006 1.88314 A32 1.89987 0.00001 -0.00000 -0.00001 -0.00001 1.89985 D1 0.00082 0.00000 0.00000 0.00000 0.00001 0.00083 D2 -3.13458 0.00000 -0.00005 0.00003 -0.00002 -3.13459 D3 3.13533 -0.00000 0.00007 -0.00004 0.00003 3.13536 D4 -0.00007 -0.00000 0.00002 -0.00001 0.00001 -0.00006 D5 -0.00003 -0.00000 0.00005 -0.00008 -0.00002 -0.00006 D6 -3.11189 -0.00000 0.00009 -0.00011 -0.00003 -3.11192 D7 -3.13451 -0.00000 -0.00001 -0.00004 -0.00005 -3.13456 D8 0.03682 -0.00000 0.00002 -0.00007 -0.00005 0.03677 D9 -0.00053 -0.00000 -0.00003 -0.00000 -0.00004 -0.00056 D10 3.13478 -0.00000 -0.00002 -0.00006 -0.00008 3.13471 D11 -3.13489 0.00000 0.00001 0.00008 0.00009 -3.13480 D12 0.00041 0.00000 0.00002 0.00003 0.00005 0.00046 D13 -0.00011 0.00000 -0.00004 0.00008 0.00004 -0.00007 D14 3.11176 0.00000 -0.00007 0.00012 0.00005 3.11181 D15 3.13423 -0.00000 -0.00008 -0.00001 -0.00009 3.13415 D16 -0.03708 0.00000 -0.00011 0.00003 -0.00008 -0.03716 D17 -0.00146 -0.00000 -0.00008 0.00008 -0.00000 -0.00146 D18 -3.13856 -0.00000 -0.00003 -0.00001 -0.00004 -3.13860 D19 3.13394 -0.00000 -0.00003 0.00005 0.00002 3.13397 D20 -0.00315 -0.00000 0.00002 -0.00004 -0.00002 -0.00317 D21 0.00131 0.00000 0.00009 -0.00007 0.00002 0.00133 D22 3.13865 0.00000 0.00005 0.00000 0.00005 3.13870 D23 -3.13415 0.00000 0.00008 -0.00002 0.00005 -3.13409 D24 0.00319 0.00000 0.00004 0.00006 0.00009 0.00328 D25 3.14130 0.00000 -0.00017 0.00040 0.00023 3.14153 D26 -1.02417 0.00000 -0.00020 0.00034 0.00014 -1.02403 D27 1.02344 0.00000 -0.00010 0.00032 0.00022 1.02367 D28 -1.00531 0.00000 -0.00029 0.00037 0.00008 -1.00523 D29 1.11240 -0.00000 -0.00031 0.00031 -0.00000 1.11240 D30 -3.12317 -0.00000 -0.00022 0.00030 0.00008 -3.12309 D31 1.00551 0.00000 -0.00021 0.00035 0.00014 1.00565 D32 3.12321 0.00000 -0.00023 0.00029 0.00005 3.12327 D33 -1.11236 -0.00000 -0.00014 0.00027 0.00013 -1.11222 D34 1.56903 0.00001 0.00322 0.00134 0.00456 1.57359 D35 -1.54178 0.00001 0.00326 0.00130 0.00456 -1.53723 D36 -0.54201 0.00001 0.00332 0.00130 0.00462 -0.53739 D37 2.63036 0.00001 0.00335 0.00126 0.00461 2.63498 D38 -2.60389 0.00001 0.00329 0.00133 0.00462 -2.59927 D39 0.56849 0.00001 0.00332 0.00129 0.00461 0.57310 D40 -3.13631 -0.00000 0.00056 0.00003 0.00058 -3.13573 D41 1.05030 0.00000 0.00056 0.00012 0.00069 1.05098 D42 -1.03940 0.00000 0.00059 0.00012 0.00071 -1.03870 D43 0.00114 0.00000 0.00019 0.00010 0.00029 0.00143 D44 -3.13605 0.00000 0.00023 0.00002 0.00025 -3.13579 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007230 0.001800 NO RMS Displacement 0.002631 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397787 0.000000 3 C 1.395225 2.779466 0.000000 4 C 2.784358 1.391839 2.417692 0.000000 5 C 2.538137 2.540216 3.827323 3.827862 0.000000 6 C 3.378477 3.361782 4.599286 4.585764 1.530479 7 C 1.399689 1.403114 2.438308 2.441091 1.512819 8 C 2.416928 2.412606 1.397809 1.398619 4.334281 9 O 4.595451 4.584370 5.901118 5.890681 2.386809 10 O 3.688741 3.643244 2.429728 2.366422 5.702375 11 H 1.087903 3.388778 2.145413 3.872184 2.741651 12 H 3.386926 1.087980 3.867391 2.142185 2.740011 13 H 2.157886 3.868359 1.088917 3.406061 4.695228 14 H 3.869823 2.165123 3.395482 1.085554 4.704308 15 H 2.694929 3.397026 4.070791 4.568904 1.096586 16 H 3.387871 2.704088 4.561830 4.074437 1.096628 17 H 3.166741 3.758189 4.326251 4.778893 2.164060 18 H 3.778780 3.140755 4.794996 4.304899 2.164361 19 H 5.249683 5.230074 6.499350 6.481601 3.232569 20 H 3.838013 4.326700 2.453747 3.174770 6.115153 6 7 8 9 10 6 C 0.000000 7 C 2.530229 0.000000 8 C 5.098645 2.821790 0.000000 9 O 1.423535 3.748188 6.454751 0.000000 10 O 6.421534 4.190058 1.369221 7.796852 0.000000 11 H 3.460070 2.154611 3.396864 4.489867 4.569749 12 H 3.426157 2.155527 3.393447 4.464396 4.506973 13 H 5.404896 3.420895 2.159644 6.664684 2.693372 14 H 5.393314 3.428653 2.146088 6.658904 2.570642 15 H 2.141380 2.158648 4.839541 2.592299 6.193242 16 H 2.141111 2.158532 4.837672 2.592155 6.173382 17 H 1.102324 2.767303 5.015775 2.094676 6.284606 18 H 1.102270 2.767530 5.014235 2.094620 6.265140 19 H 1.952722 4.464303 7.036969 0.968985 8.343087 20 H 6.823820 4.621244 1.916457 8.193184 0.969562 11 12 13 14 15 11 H 0.000000 12 H 4.293097 0.000000 13 H 2.469152 4.956280 0.000000 14 H 4.957586 2.484096 4.294702 0.000000 15 H 2.493470 3.720643 4.765878 5.518085 0.000000 16 H 3.711133 2.506409 5.502574 4.784582 1.760806 17 H 3.053646 4.077979 4.972074 5.667976 2.493494 18 H 4.116116 3.001646 5.687686 4.950850 3.056782 19 H 5.126457 5.085668 7.229708 7.211950 3.483986 20 H 4.546904 5.277224 2.298253 3.517484 6.473814 16 17 18 19 20 16 H 0.000000 17 H 3.056417 0.000000 18 H 2.493469 1.774956 0.000000 19 H 3.481032 2.339665 2.335316 0.000000 20 H 6.696229 6.556005 6.777711 8.731612 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329341 -1.199530 0.283411 2 6 0 -0.313747 1.198201 0.288273 3 6 0 -1.697556 -1.196208 0.010227 4 6 0 -1.678428 1.221403 0.015648 5 6 0 1.880573 -0.018000 0.686408 6 6 0 2.699046 0.004966 -0.606628 7 6 0 0.390032 -0.007582 0.427952 8 6 0 -2.376832 0.017889 -0.125504 9 8 0 4.076703 -0.006972 -0.248340 10 8 0 -3.718232 0.092357 -0.389827 11 1 0 0.184778 -2.152096 0.392188 12 1 0 0.217380 2.140865 0.402242 13 1 0 -2.236513 -2.136921 -0.091375 14 1 0 -2.218403 2.157738 -0.085000 15 1 0 2.167800 -0.910733 1.254764 16 1 0 2.173898 0.849721 1.289411 17 1 0 2.436047 -0.869621 -1.223918 18 1 0 2.442371 0.904978 -1.188946 19 1 0 4.597070 0.012940 -1.065501 20 1 0 -4.074673 -0.806784 -0.457253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2904211 0.5928808 0.5500495 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 493.5002842163 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) 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) SCF Done: E(RB+HF-LYP) = -461.299742965 A.U. after 8 cycles Convg = 0.3573D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000167595 RMS 0.000019177 Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 1.13D-02 DXMaxT set to 5.23D-01 Eigenvalues --- 0.00130 0.00238 0.01399 0.01528 0.01930 Eigenvalues --- 0.01942 0.01970 0.01978 0.01988 0.01988 Eigenvalues --- 0.02002 0.02280 0.03602 0.04176 0.05299 Eigenvalues --- 0.05542 0.05921 0.09366 0.11172 0.12913 Eigenvalues --- 0.13596 0.15569 0.16002 0.16008 0.16062 Eigenvalues --- 0.16181 0.17937 0.21201 0.21979 0.22188 Eigenvalues --- 0.22510 0.23338 0.24940 0.25760 0.28620 Eigenvalues --- 0.34039 0.34378 0.34412 0.34478 0.34505 Eigenvalues --- 0.37970 0.40070 0.40262 0.41411 0.43348 Eigenvalues --- 0.43813 0.43869 0.43954 0.44589 0.45123 Eigenvalues --- 0.45609 0.51114 0.52700 0.909571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.93084 -0.94954 -0.59814 0.64065 0.01044 DIIS coeff's: -0.05154 0.01410 0.00305 0.00013 Cosine: 0.954 > 0.500 Length: 1.445 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00190698 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63659 0.00000 0.00005 -0.00003 0.00002 2.63662 R2 2.64503 -0.00000 -0.00002 -0.00001 -0.00003 2.64500 R3 2.05584 0.00002 0.00009 -0.00003 0.00006 2.05590 R4 2.63020 -0.00000 -0.00005 0.00001 -0.00004 2.63016 R5 2.65150 0.00001 0.00004 0.00002 0.00006 2.65156 R6 2.05599 0.00002 0.00009 -0.00002 0.00007 2.05606 R7 2.64148 0.00001 -0.00003 0.00000 -0.00002 2.64146 R8 2.05775 0.00003 0.00013 -0.00003 0.00009 2.05785 R9 2.64301 0.00001 0.00001 0.00003 0.00004 2.64305 R10 2.05140 0.00002 0.00008 -0.00002 0.00006 2.05146 R11 2.89219 0.00001 0.00002 0.00000 0.00002 2.89221 R12 2.85881 -0.00000 -0.00000 -0.00001 -0.00001 2.85880 R13 2.07225 -0.00000 -0.00005 0.00003 -0.00002 2.07223 R14 2.07233 0.00000 -0.00000 0.00002 0.00001 2.07234 R15 2.69009 -0.00002 -0.00007 -0.00001 -0.00008 2.69001 R16 2.08309 0.00000 0.00001 -0.00000 0.00001 2.08310 R17 2.08299 0.00000 0.00003 -0.00000 0.00003 2.08302 R18 2.58745 0.00006 0.00020 -0.00000 0.00020 2.58765 R19 1.83112 0.00000 0.00002 -0.00002 0.00000 1.83112 R20 1.83221 0.00017 0.00027 0.00004 0.00031 1.83252 A1 2.12022 -0.00000 -0.00002 0.00002 -0.00001 2.12021 A2 2.07726 0.00000 0.00006 -0.00003 0.00003 2.07730 A3 2.08568 -0.00000 -0.00003 0.00001 -0.00002 2.08566 A4 2.12424 0.00000 0.00001 0.00000 0.00001 2.12425 A5 2.07685 -0.00000 0.00001 -0.00001 0.00000 2.07685 A6 2.08207 -0.00000 -0.00002 0.00001 -0.00001 2.08206 A7 2.09166 0.00001 -0.00001 0.00002 0.00001 2.09167 A8 2.09622 -0.00000 -0.00001 0.00000 -0.00001 2.09621 A9 2.09529 -0.00000 0.00002 -0.00002 -0.00000 2.09529 A10 2.08867 0.00000 -0.00002 0.00000 -0.00001 2.08866 A11 2.11794 0.00000 0.00009 -0.00002 0.00007 2.11801 A12 2.07656 -0.00001 -0.00007 0.00001 -0.00006 2.07650 A13 1.96326 0.00001 0.00010 -0.00004 0.00006 1.96332 A14 1.88602 -0.00001 -0.00005 -0.00002 -0.00006 1.88595 A15 1.88562 -0.00000 -0.00003 0.00002 -0.00001 1.88560 A16 1.93074 -0.00000 -0.00013 0.00009 -0.00004 1.93070 A17 1.93054 -0.00000 0.00007 -0.00002 0.00005 1.93059 A18 1.86410 0.00000 0.00004 -0.00003 0.00001 1.86411 A19 1.88050 -0.00000 0.00002 -0.00003 -0.00001 1.88049 A20 1.91093 -0.00000 -0.00006 0.00001 -0.00006 1.91087 A21 1.91140 -0.00000 0.00004 -0.00003 0.00001 1.91141 A22 1.94463 0.00001 0.00006 0.00004 0.00010 1.94473 A23 1.94461 0.00000 0.00002 -0.00000 0.00001 1.94462 A24 1.87174 -0.00000 -0.00008 0.00002 -0.00006 1.87169 A25 2.05302 -0.00000 0.00001 -0.00001 -0.00000 2.05302 A26 2.11550 -0.00000 0.00009 -0.00002 0.00007 2.11557 A27 2.11428 0.00000 -0.00010 0.00003 -0.00007 2.11421 A28 2.08856 -0.00001 0.00003 -0.00003 -0.00000 2.08856 A29 2.14369 0.00001 0.00004 0.00001 0.00005 2.14374 A30 2.05092 -0.00000 -0.00006 0.00002 -0.00005 2.05087 A31 1.88314 0.00001 0.00005 0.00001 0.00006 1.88320 A32 1.89985 0.00002 0.00004 -0.00002 0.00002 1.89987 D1 0.00083 0.00000 -0.00006 0.00007 0.00000 0.00083 D2 -3.13459 -0.00000 -0.00005 0.00003 -0.00002 -3.13462 D3 3.13536 0.00000 0.00007 -0.00000 0.00007 3.13543 D4 -0.00006 0.00000 0.00008 -0.00004 0.00004 -0.00002 D5 -0.00006 0.00000 0.00006 -0.00006 0.00001 -0.00005 D6 -3.11192 -0.00000 -0.00002 -0.00001 -0.00002 -3.11194 D7 -3.13456 -0.00000 -0.00007 0.00001 -0.00006 -3.13462 D8 0.03677 -0.00000 -0.00015 0.00006 -0.00009 0.03668 D9 -0.00056 0.00000 0.00000 -0.00001 -0.00001 -0.00057 D10 3.13471 0.00000 -0.00001 -0.00001 -0.00002 3.13469 D11 -3.13480 -0.00000 0.00002 0.00000 0.00002 -3.13478 D12 0.00046 -0.00000 0.00000 0.00001 0.00001 0.00048 D13 -0.00007 -0.00000 -0.00003 0.00003 -0.00000 -0.00008 D14 3.11181 -0.00000 0.00005 -0.00002 0.00003 3.11184 D15 3.13415 0.00000 -0.00005 0.00002 -0.00004 3.13411 D16 -0.03716 0.00000 0.00003 -0.00004 -0.00000 -0.03716 D17 -0.00146 -0.00000 0.00003 -0.00005 -0.00001 -0.00147 D18 -3.13860 0.00000 0.00001 -0.00002 -0.00001 -3.13861 D19 3.13397 -0.00000 0.00002 -0.00001 0.00001 3.13398 D20 -0.00317 0.00000 -0.00001 0.00002 0.00001 -0.00316 D21 0.00133 0.00000 -0.00000 0.00002 0.00002 0.00134 D22 3.13870 -0.00000 0.00002 -0.00001 0.00002 3.13872 D23 -3.13409 0.00000 0.00001 0.00001 0.00003 -3.13406 D24 0.00328 -0.00000 0.00004 -0.00001 0.00003 0.00331 D25 3.14153 -0.00000 0.00005 -0.00032 -0.00028 3.14126 D26 -1.02403 0.00000 0.00009 -0.00029 -0.00019 -1.02423 D27 1.02367 -0.00000 -0.00001 -0.00028 -0.00029 1.02337 D28 -1.00523 -0.00000 -0.00009 -0.00025 -0.00034 -1.00556 D29 1.11240 0.00000 -0.00004 -0.00021 -0.00026 1.11214 D30 -3.12309 -0.00000 -0.00015 -0.00020 -0.00035 -3.12345 D31 1.00565 -0.00000 -0.00008 -0.00028 -0.00037 1.00528 D32 3.12327 0.00000 -0.00003 -0.00025 -0.00028 3.12298 D33 -1.11222 -0.00000 -0.00014 -0.00024 -0.00038 -1.11260 D34 1.57359 0.00000 0.00311 0.00020 0.00331 1.57690 D35 -1.53723 0.00000 0.00302 0.00026 0.00328 -1.53395 D36 -0.53739 0.00001 0.00320 0.00019 0.00338 -0.53401 D37 2.63498 0.00001 0.00311 0.00024 0.00335 2.63833 D38 -2.59927 0.00000 0.00318 0.00019 0.00337 -2.59591 D39 0.57310 0.00000 0.00309 0.00024 0.00333 0.57643 D40 -3.13573 0.00000 0.00037 -0.00009 0.00028 -3.13545 D41 1.05098 0.00000 0.00040 -0.00010 0.00030 1.05128 D42 -1.03870 -0.00000 0.00044 -0.00015 0.00029 -1.03841 D43 0.00143 0.00000 0.00019 -0.00003 0.00017 0.00160 D44 -3.13579 0.00000 0.00017 0.00000 0.00017 -3.13563 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005724 0.001800 NO RMS Displacement 0.001907 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397799 0.000000 3 C 1.395237 2.779458 0.000000 4 C 2.784380 1.391819 2.417703 0.000000 5 C 2.538167 2.540187 3.827345 3.827830 0.000000 6 C 3.380231 3.360155 4.600621 4.584580 1.530490 7 C 1.399672 1.403145 2.438298 2.441106 1.512812 8 C 2.416938 2.412599 1.397798 1.398643 4.334277 9 O 4.596712 4.583110 5.902127 5.889691 2.386774 10 O 3.688868 3.643312 2.429840 2.366498 5.702473 11 H 1.087935 3.388815 2.145471 3.872240 2.741700 12 H 3.386964 1.088019 3.867422 2.142201 2.739956 13 H 2.157930 3.868401 1.088966 3.406120 4.695302 14 H 3.869876 2.165172 3.395497 1.085585 4.704329 15 H 2.694154 3.397572 4.070257 4.569283 1.096577 16 H 3.387285 2.704902 4.561409 4.074984 1.096634 17 H 3.169350 3.756268 4.328264 4.777438 2.164033 18 H 3.780739 3.138276 4.796529 4.303036 2.164389 19 H 5.251589 5.228297 6.500946 6.480180 3.232567 20 H 3.838236 4.326918 2.453950 3.175001 6.115388 6 7 8 9 10 6 C 0.000000 7 C 2.530282 0.000000 8 C 5.098730 2.821793 0.000000 9 O 1.423492 3.748173 6.454768 0.000000 10 O 6.421673 4.190163 1.369326 7.796933 0.000000 11 H 3.463039 2.154608 3.396913 4.492138 4.569920 12 H 3.423228 2.155578 3.393484 4.462057 4.507067 13 H 5.406909 3.420926 2.159675 6.666301 2.693495 14 H 5.391561 3.428726 2.146100 6.657423 2.570627 15 H 2.141335 2.158603 4.839483 2.592368 6.193309 16 H 2.141115 2.158565 4.837718 2.591949 6.173538 17 H 1.102331 2.767411 5.015983 2.094715 6.284864 18 H 1.102285 2.767483 5.014160 2.094602 6.265078 19 H 1.952726 4.464347 7.037071 0.968987 8.343236 20 H 6.824747 4.621471 1.916683 8.193951 0.969727 11 12 13 14 15 11 H 0.000000 12 H 4.293150 0.000000 13 H 2.469225 4.956360 0.000000 14 H 4.957672 2.484179 4.294751 0.000000 15 H 2.492034 3.721568 4.765132 5.518724 0.000000 16 H 3.710147 2.507898 5.501974 4.785454 1.760811 17 H 3.058269 4.074691 4.975112 5.665774 2.493300 18 H 4.119352 2.997062 5.690056 4.948094 3.056769 19 H 5.129837 5.082311 7.232242 7.209713 3.484094 20 H 4.547147 5.277477 2.298393 3.517637 6.473755 16 17 18 19 20 16 H 0.000000 17 H 3.056399 0.000000 18 H 2.493634 1.774936 0.000000 19 H 3.480822 2.339866 2.335241 0.000000 20 H 6.696274 6.557315 6.778676 8.732760 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330228 -1.200768 0.282025 2 6 0 -0.312852 1.196956 0.289566 3 6 0 -1.698462 -1.196096 0.008896 4 6 0 -1.677506 1.221503 0.017029 5 6 0 1.880572 -0.021264 0.686284 6 6 0 2.699138 0.007229 -0.606596 7 6 0 0.390040 -0.009539 0.427867 8 6 0 -2.376827 0.018652 -0.125455 9 8 0 4.076725 -0.006062 -0.248258 10 8 0 -3.718277 0.094490 -0.389677 11 1 0 0.183226 -2.153858 0.389664 12 1 0 0.219015 2.139117 0.404607 13 1 0 -2.238150 -2.136333 -0.093762 14 1 0 -2.216854 2.158351 -0.082545 15 1 0 2.167648 -0.916542 1.250682 16 1 0 2.174041 0.843747 1.293111 17 1 0 2.436176 -0.864762 -1.227575 18 1 0 2.442398 0.909656 -1.185165 19 1 0 4.597208 0.017599 -1.065249 20 1 0 -4.075542 -0.804435 -0.457975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2904748 0.5928689 0.5500320 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 493.4946878889 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) 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) SCF Done: E(RB+HF-LYP) = -461.299742983 A.U. after 8 cycles Convg = 0.4042D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000026829 RMS 0.000003314 Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.34D-01 RLast= 8.26D-03 DXMaxT set to 5.23D-01 Eigenvalues --- 0.00127 0.00239 0.01406 0.01528 0.01930 Eigenvalues --- 0.01942 0.01970 0.01979 0.01988 0.01988 Eigenvalues --- 0.02005 0.02281 0.03605 0.04179 0.05315 Eigenvalues --- 0.05547 0.05884 0.09358 0.11163 0.12943 Eigenvalues --- 0.13595 0.15583 0.15956 0.16004 0.16047 Eigenvalues --- 0.16164 0.18115 0.21110 0.21908 0.22208 Eigenvalues --- 0.22602 0.23365 0.24952 0.25657 0.28830 Eigenvalues --- 0.34302 0.34381 0.34392 0.34458 0.34505 Eigenvalues --- 0.38000 0.39342 0.40265 0.41111 0.43740 Eigenvalues --- 0.43814 0.43869 0.44062 0.44776 0.45282 Eigenvalues --- 0.45848 0.51452 0.52532 0.682991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.96735 0.21949 -0.36058 0.05080 0.13995 DIIS coeff's: -0.01508 -0.00762 0.00534 0.00014 0.00020 Cosine: 0.889 > 0.500 Length: 1.009 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00011083 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63662 0.00000 0.00000 -0.00000 0.00000 2.63662 R2 2.64500 0.00000 0.00001 -0.00000 0.00000 2.64500 R3 2.05590 -0.00000 -0.00001 -0.00000 -0.00001 2.05589 R4 2.63016 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R5 2.65156 -0.00000 -0.00001 0.00001 0.00000 2.65156 R6 2.05606 -0.00000 -0.00000 -0.00000 -0.00001 2.05605 R7 2.64146 -0.00000 -0.00000 0.00000 0.00000 2.64146 R8 2.05785 -0.00000 0.00000 -0.00001 -0.00000 2.05784 R9 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64306 R10 2.05146 -0.00000 -0.00000 -0.00000 -0.00000 2.05145 R11 2.89221 0.00000 0.00001 0.00001 0.00001 2.89222 R12 2.85880 -0.00000 -0.00001 0.00000 -0.00001 2.85879 R13 2.07223 -0.00000 -0.00000 0.00000 -0.00000 2.07223 R14 2.07234 0.00000 -0.00000 0.00000 0.00000 2.07234 R15 2.69001 -0.00000 -0.00001 -0.00000 -0.00001 2.69000 R16 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 R17 2.08302 0.00000 0.00000 -0.00000 0.00000 2.08302 R18 2.58765 -0.00003 -0.00003 -0.00000 -0.00003 2.58762 R19 1.83112 0.00000 0.00000 -0.00000 0.00000 1.83112 R20 1.83252 0.00001 0.00003 0.00000 0.00004 1.83255 A1 2.12021 0.00000 -0.00000 0.00000 0.00000 2.12021 A2 2.07730 -0.00000 0.00000 -0.00000 -0.00000 2.07730 A3 2.08566 0.00000 -0.00000 0.00000 -0.00000 2.08566 A4 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A5 2.07685 -0.00000 0.00000 -0.00001 -0.00001 2.07685 A6 2.08206 0.00000 -0.00000 0.00000 0.00000 2.08206 A7 2.09167 0.00000 0.00000 0.00000 0.00001 2.09168 A8 2.09621 0.00000 0.00001 -0.00000 0.00000 2.09621 A9 2.09529 -0.00000 -0.00001 -0.00000 -0.00001 2.09528 A10 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A11 2.11801 -0.00000 0.00000 -0.00001 -0.00001 2.11800 A12 2.07650 0.00000 -0.00000 0.00001 0.00000 2.07650 A13 1.96332 0.00000 0.00001 -0.00000 0.00001 1.96332 A14 1.88595 0.00000 0.00000 0.00000 0.00001 1.88596 A15 1.88560 -0.00000 -0.00001 -0.00001 -0.00002 1.88558 A16 1.93070 -0.00000 -0.00002 0.00001 -0.00000 1.93070 A17 1.93059 0.00000 0.00001 0.00001 0.00002 1.93060 A18 1.86411 -0.00000 -0.00000 -0.00001 -0.00001 1.86410 A19 1.88049 0.00000 0.00000 0.00001 0.00001 1.88051 A20 1.91087 -0.00000 -0.00001 -0.00001 -0.00002 1.91086 A21 1.91141 -0.00000 0.00000 -0.00000 0.00000 1.91141 A22 1.94473 -0.00000 -0.00000 -0.00001 -0.00001 1.94472 A23 1.94462 -0.00000 0.00001 0.00001 0.00001 1.94463 A24 1.87169 0.00000 -0.00001 -0.00000 -0.00001 1.87168 A25 2.05302 -0.00000 -0.00000 -0.00000 -0.00001 2.05301 A26 2.11557 0.00000 0.00001 -0.00000 0.00001 2.11557 A27 2.11421 0.00000 -0.00001 0.00001 -0.00000 2.11421 A28 2.08856 -0.00000 -0.00000 -0.00000 -0.00001 2.08856 A29 2.14374 0.00000 0.00001 -0.00000 0.00001 2.14375 A30 2.05087 -0.00000 -0.00001 0.00001 -0.00000 2.05087 A31 1.88320 0.00000 -0.00001 0.00003 0.00002 1.88322 A32 1.89987 -0.00000 -0.00001 -0.00001 -0.00001 1.89986 D1 0.00083 -0.00000 -0.00001 -0.00001 -0.00002 0.00081 D2 -3.13462 -0.00000 0.00000 -0.00002 -0.00002 -3.13464 D3 3.13543 0.00000 -0.00000 0.00001 0.00001 3.13544 D4 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 D5 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 D6 -3.11194 0.00000 -0.00002 0.00004 0.00003 -3.11191 D7 -3.13462 0.00000 -0.00001 0.00001 0.00000 -3.13462 D8 0.03668 0.00000 -0.00002 0.00003 0.00000 0.03668 D9 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D10 3.13469 0.00000 -0.00000 0.00001 0.00001 3.13470 D11 -3.13478 -0.00000 0.00001 -0.00002 -0.00001 -3.13479 D12 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D13 -0.00008 -0.00000 0.00000 -0.00002 -0.00002 -0.00009 D14 3.11184 -0.00000 0.00002 -0.00004 -0.00002 3.11182 D15 3.13411 -0.00000 -0.00000 -0.00001 -0.00001 3.13410 D16 -0.03716 -0.00000 0.00001 -0.00003 -0.00001 -0.03717 D17 -0.00147 0.00000 0.00002 -0.00001 0.00000 -0.00147 D18 -3.13861 0.00000 0.00001 -0.00001 0.00000 -3.13861 D19 3.13398 0.00000 0.00001 -0.00000 0.00000 3.13398 D20 -0.00316 0.00000 -0.00000 0.00001 0.00000 -0.00316 D21 0.00134 0.00000 -0.00001 0.00002 0.00001 0.00135 D22 3.13872 0.00000 -0.00000 0.00001 0.00001 3.13872 D23 -3.13406 -0.00000 -0.00000 0.00000 -0.00000 -3.13407 D24 0.00331 -0.00000 0.00000 -0.00001 -0.00000 0.00331 D25 3.14126 0.00000 0.00005 0.00006 0.00011 3.14137 D26 -1.02423 0.00000 0.00005 0.00005 0.00010 -1.02412 D27 1.02337 -0.00000 0.00004 0.00005 0.00009 1.02346 D28 -1.00556 0.00000 0.00004 0.00007 0.00011 -1.00545 D29 1.11214 0.00000 0.00004 0.00007 0.00010 1.11224 D30 -3.12345 -0.00000 0.00003 0.00006 0.00009 -3.12336 D31 1.00528 0.00000 0.00004 0.00006 0.00010 1.00538 D32 3.12298 -0.00000 0.00004 0.00005 0.00009 3.12307 D33 -1.11260 -0.00000 0.00003 0.00005 0.00007 -1.11253 D34 1.57690 0.00000 0.00014 0.00004 0.00018 1.57708 D35 -1.53395 0.00000 0.00013 0.00006 0.00018 -1.53377 D36 -0.53401 -0.00000 0.00014 0.00003 0.00017 -0.53384 D37 2.63833 -0.00000 0.00013 0.00005 0.00018 2.63850 D38 -2.59591 -0.00000 0.00015 0.00003 0.00017 -2.59573 D39 0.57643 -0.00000 0.00013 0.00005 0.00018 0.57661 D40 -3.13545 -0.00000 -0.00000 -0.00014 -0.00015 -3.13560 D41 1.05128 -0.00000 0.00001 -0.00014 -0.00013 1.05115 D42 -1.03841 -0.00000 0.00001 -0.00014 -0.00013 -1.03853 D43 0.00160 -0.00000 0.00001 -0.00003 -0.00002 0.00158 D44 -3.13563 -0.00000 0.00000 -0.00002 -0.00002 -3.13564 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000111 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3952 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3997 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3918 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4031 -DE/DX = 0.0 ! ! R6 R(2,12) 1.088 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3978 -DE/DX = 0.0 ! ! R8 R(3,13) 1.089 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3986 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0856 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5305 -DE/DX = 0.0 ! ! R12 R(5,7) 1.5128 -DE/DX = 0.0 ! ! R13 R(5,15) 1.0966 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0966 -DE/DX = 0.0 ! ! R15 R(6,9) 1.4235 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1023 -DE/DX = 0.0 ! ! R17 R(6,18) 1.1023 -DE/DX = 0.0 ! ! R18 R(8,10) 1.3693 -DE/DX = 0.0 ! ! R19 R(9,19) 0.969 -DE/DX = 0.0 ! ! R20 R(10,20) 0.9697 -DE/DX = 0.0 ! ! A1 A(3,1,7) 121.479 -DE/DX = 0.0 ! ! A2 A(3,1,11) 119.0204 -DE/DX = 0.0 ! ! A3 A(7,1,11) 119.4994 -DE/DX = 0.0 ! ! A4 A(4,2,7) 121.7106 -DE/DX = 0.0 ! ! A5 A(4,2,12) 118.9949 -DE/DX = 0.0 ! ! A6 A(7,2,12) 119.2932 -DE/DX = 0.0 ! ! A7 A(1,3,8) 119.8441 -DE/DX = 0.0 ! ! A8 A(1,3,13) 120.1038 -DE/DX = 0.0 ! ! A9 A(8,3,13) 120.0511 -DE/DX = 0.0 ! ! A10 A(2,4,8) 119.6712 -DE/DX = 0.0 ! ! A11 A(2,4,14) 121.3531 -DE/DX = 0.0 ! ! A12 A(8,4,14) 118.9747 -DE/DX = 0.0 ! ! A13 A(6,5,7) 112.4898 -DE/DX = 0.0 ! ! A14 A(6,5,15) 108.0572 -DE/DX = 0.0 ! ! A15 A(6,5,16) 108.0371 -DE/DX = 0.0 ! ! A16 A(7,5,15) 110.621 -DE/DX = 0.0 ! ! A17 A(7,5,16) 110.6145 -DE/DX = 0.0 ! ! A18 A(15,5,16) 106.8055 -DE/DX = 0.0 ! ! A19 A(5,6,9) 107.7442 -DE/DX = 0.0 ! ! A20 A(5,6,17) 109.4851 -DE/DX = 0.0 ! ! A21 A(5,6,18) 109.5155 -DE/DX = 0.0 ! ! A22 A(9,6,17) 111.4249 -DE/DX = 0.0 ! ! A23 A(9,6,18) 111.4186 -DE/DX = 0.0 ! ! A24 A(17,6,18) 107.2398 -DE/DX = 0.0 ! ! A25 A(1,7,2) 117.6291 -DE/DX = 0.0 ! ! A26 A(1,7,5) 121.213 -DE/DX = 0.0 ! ! A27 A(2,7,5) 121.1355 -DE/DX = 0.0 ! ! A28 A(3,8,4) 119.6659 -DE/DX = 0.0 ! ! A29 A(3,8,10) 122.8272 -DE/DX = 0.0 ! ! A30 A(4,8,10) 117.5064 -DE/DX = 0.0 ! ! A31 A(6,9,19) 107.8994 -DE/DX = 0.0 ! ! A32 A(8,10,20) 108.8546 -DE/DX = 0.0 ! ! D1 D(7,1,3,8) 0.0476 -DE/DX = 0.0 ! ! D2 D(7,1,3,13) -179.6002 -DE/DX = 0.0 ! ! D3 D(11,1,3,8) 179.6469 -DE/DX = 0.0 ! ! D4 D(11,1,3,13) -0.001 -DE/DX = 0.0 ! ! D5 D(3,1,7,2) -0.003 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) -178.3011 -DE/DX = 0.0 ! ! D7 D(11,1,7,2) -179.6004 -DE/DX = 0.0 ! ! D8 D(11,1,7,5) 2.1015 -DE/DX = 0.0 ! ! D9 D(7,2,4,8) -0.0327 -DE/DX = 0.0 ! ! D10 D(7,2,4,14) 179.6043 -DE/DX = 0.0 ! ! D11 D(12,2,4,8) -179.6097 -DE/DX = 0.0 ! ! D12 D(12,2,4,14) 0.0273 -DE/DX = 0.0 ! ! D13 D(4,2,7,1) -0.0044 -DE/DX = 0.0 ! ! D14 D(4,2,7,5) 178.2951 -DE/DX = 0.0 ! ! D15 D(12,2,7,1) 179.5713 -DE/DX = 0.0 ! ! D16 D(12,2,7,5) -2.1292 -DE/DX = 0.0 ! ! D17 D(1,3,8,4) -0.0844 -DE/DX = 0.0 ! ! D18 D(1,3,8,10) -179.8292 -DE/DX = 0.0 ! ! D19 D(13,3,8,4) 179.5637 -DE/DX = 0.0 ! ! D20 D(13,3,8,10) -0.1811 -DE/DX = 0.0 ! ! D21 D(2,4,8,3) 0.077 -DE/DX = 0.0 ! ! D22 D(2,4,8,10) 179.8352 -DE/DX = 0.0 ! ! D23 D(14,4,8,3) -179.5687 -DE/DX = 0.0 ! ! D24 D(14,4,8,10) 0.1896 -DE/DX = 0.0 ! ! D25 D(7,5,6,9) 179.9808 -DE/DX = 0.0 ! ! D26 D(7,5,6,17) -58.6838 -DE/DX = 0.0 ! ! D27 D(7,5,6,18) 58.6351 -DE/DX = 0.0 ! ! D28 D(15,5,6,9) -57.6146 -DE/DX = 0.0 ! ! D29 D(15,5,6,17) 63.7209 -DE/DX = 0.0 ! ! D30 D(15,5,6,18) -178.9603 -DE/DX = 0.0 ! ! D31 D(16,5,6,9) 57.5984 -DE/DX = 0.0 ! ! D32 D(16,5,6,17) 178.9338 -DE/DX = 0.0 ! ! D33 D(16,5,6,18) -63.7473 -DE/DX = 0.0 ! ! D34 D(6,5,7,1) 90.3496 -DE/DX = 0.0 ! ! D35 D(6,5,7,2) -87.8888 -DE/DX = 0.0 ! ! D36 D(15,5,7,1) -30.5966 -DE/DX = 0.0 ! ! D37 D(15,5,7,2) 151.165 -DE/DX = 0.0 ! ! D38 D(16,5,7,1) -148.7346 -DE/DX = 0.0 ! ! D39 D(16,5,7,2) 33.027 -DE/DX = 0.0 ! ! D40 D(5,6,9,19) -179.648 -DE/DX = 0.0 ! ! D41 D(17,6,9,19) 60.2339 -DE/DX = 0.0 ! ! D42 D(18,6,9,19) -59.4963 -DE/DX = 0.0 ! ! D43 D(3,8,10,20) 0.0918 -DE/DX = 0.0 ! ! D44 D(4,8,10,20) -179.6583 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397799 0.000000 3 C 1.395237 2.779458 0.000000 4 C 2.784380 1.391819 2.417703 0.000000 5 C 2.538167 2.540187 3.827345 3.827830 0.000000 6 C 3.380231 3.360155 4.600621 4.584580 1.530490 7 C 1.399672 1.403145 2.438298 2.441106 1.512812 8 C 2.416938 2.412599 1.397798 1.398643 4.334277 9 O 4.596712 4.583110 5.902127 5.889691 2.386774 10 O 3.688868 3.643312 2.429840 2.366498 5.702473 11 H 1.087935 3.388815 2.145471 3.872240 2.741700 12 H 3.386964 1.088019 3.867422 2.142201 2.739956 13 H 2.157930 3.868401 1.088966 3.406120 4.695302 14 H 3.869876 2.165172 3.395497 1.085585 4.704329 15 H 2.694154 3.397572 4.070257 4.569283 1.096577 16 H 3.387285 2.704902 4.561409 4.074984 1.096634 17 H 3.169350 3.756268 4.328264 4.777438 2.164033 18 H 3.780739 3.138276 4.796529 4.303036 2.164389 19 H 5.251589 5.228297 6.500946 6.480180 3.232567 20 H 3.838236 4.326918 2.453950 3.175001 6.115388 6 7 8 9 10 6 C 0.000000 7 C 2.530282 0.000000 8 C 5.098730 2.821793 0.000000 9 O 1.423492 3.748173 6.454768 0.000000 10 O 6.421673 4.190163 1.369326 7.796933 0.000000 11 H 3.463039 2.154608 3.396913 4.492138 4.569920 12 H 3.423228 2.155578 3.393484 4.462057 4.507067 13 H 5.406909 3.420926 2.159675 6.666301 2.693495 14 H 5.391561 3.428726 2.146100 6.657423 2.570627 15 H 2.141335 2.158603 4.839483 2.592368 6.193309 16 H 2.141115 2.158565 4.837718 2.591949 6.173538 17 H 1.102331 2.767411 5.015983 2.094715 6.284864 18 H 1.102285 2.767483 5.014160 2.094602 6.265078 19 H 1.952726 4.464347 7.037071 0.968987 8.343236 20 H 6.824747 4.621471 1.916683 8.193951 0.969727 11 12 13 14 15 11 H 0.000000 12 H 4.293150 0.000000 13 H 2.469225 4.956360 0.000000 14 H 4.957672 2.484179 4.294751 0.000000 15 H 2.492034 3.721568 4.765132 5.518724 0.000000 16 H 3.710147 2.507898 5.501974 4.785454 1.760811 17 H 3.058269 4.074691 4.975112 5.665774 2.493300 18 H 4.119352 2.997062 5.690056 4.948094 3.056769 19 H 5.129837 5.082311 7.232242 7.209713 3.484094 20 H 4.547147 5.277477 2.298393 3.517637 6.473755 16 17 18 19 20 16 H 0.000000 17 H 3.056399 0.000000 18 H 2.493634 1.774936 0.000000 19 H 3.480822 2.339866 2.335241 0.000000 20 H 6.696274 6.557315 6.778676 8.732760 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330228 -1.200768 0.282025 2 6 0 -0.312852 1.196956 0.289566 3 6 0 -1.698462 -1.196096 0.008896 4 6 0 -1.677506 1.221503 0.017029 5 6 0 1.880572 -0.021264 0.686284 6 6 0 2.699138 0.007229 -0.606596 7 6 0 0.390040 -0.009539 0.427867 8 6 0 -2.376827 0.018652 -0.125455 9 8 0 4.076725 -0.006062 -0.248258 10 8 0 -3.718277 0.094490 -0.389677 11 1 0 0.183226 -2.153858 0.389664 12 1 0 0.219015 2.139117 0.404607 13 1 0 -2.238150 -2.136333 -0.093762 14 1 0 -2.216854 2.158351 -0.082545 15 1 0 2.167648 -0.916542 1.250682 16 1 0 2.174041 0.843747 1.293111 17 1 0 2.436176 -0.864762 -1.227575 18 1 0 2.442398 0.909656 -1.185165 19 1 0 4.597208 0.017599 -1.065249 20 1 0 -4.075542 -0.804435 -0.457975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2904748 0.5928689 0.5500320 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17739 -19.13969 -10.24695 -10.22840 -10.18940 Alpha occ. eigenvalues -- -10.18856 -10.18782 -10.18728 -10.18266 -10.18153 Alpha occ. eigenvalues -- -1.05703 -1.01146 -0.85036 -0.77581 -0.74495 Alpha occ. eigenvalues -- -0.70831 -0.62731 -0.61358 -0.57904 -0.54139 Alpha occ. eigenvalues -- -0.51382 -0.48215 -0.45931 -0.45084 -0.42779 Alpha occ. eigenvalues -- -0.41908 -0.41128 -0.39791 -0.38716 -0.35582 Alpha occ. eigenvalues -- -0.34799 -0.33517 -0.33286 -0.31725 -0.26457 Alpha occ. eigenvalues -- -0.24879 -0.21473 Alpha virt. eigenvalues -- -0.00006 0.01499 0.06805 0.07775 0.09394 Alpha virt. eigenvalues -- 0.12805 0.13169 0.15256 0.16471 0.17249 Alpha virt. eigenvalues -- 0.18484 0.19211 0.20480 0.20628 0.24099 Alpha virt. eigenvalues -- 0.26104 0.27717 0.32518 0.34005 0.34896 Alpha virt. eigenvalues -- 0.36257 0.50101 0.50924 0.51619 0.52707 Alpha virt. eigenvalues -- 0.53647 0.54923 0.55323 0.59269 0.59610 Alpha virt. eigenvalues -- 0.60036 0.61577 0.62008 0.64165 0.65439 Alpha virt. eigenvalues -- 0.66323 0.68473 0.69141 0.72346 0.75002 Alpha virt. eigenvalues -- 0.76252 0.78178 0.82667 0.83059 0.84084 Alpha virt. eigenvalues -- 0.84162 0.85654 0.86845 0.89512 0.90237 Alpha virt. eigenvalues -- 0.92178 0.94285 0.95082 0.95784 0.96378 Alpha virt. eigenvalues -- 0.99549 0.99932 1.00296 1.03413 1.06723 Alpha virt. eigenvalues -- 1.13220 1.15571 1.19307 1.21310 1.22152 Alpha virt. eigenvalues -- 1.25166 1.26452 1.32184 1.36648 1.40574 Alpha virt. eigenvalues -- 1.43153 1.44996 1.45541 1.46984 1.47329 Alpha virt. eigenvalues -- 1.51657 1.59651 1.66140 1.66799 1.73396 Alpha virt. eigenvalues -- 1.74437 1.75028 1.78887 1.81333 1.84003 Alpha virt. eigenvalues -- 1.86845 1.90780 1.94196 1.94551 1.95412 Alpha virt. eigenvalues -- 1.96311 1.97948 1.99954 2.06199 2.07965 Alpha virt. eigenvalues -- 2.10472 2.13498 2.14296 2.19803 2.25816 Alpha virt. eigenvalues -- 2.26054 2.28540 2.30947 2.34531 2.36657 Alpha virt. eigenvalues -- 2.40102 2.43468 2.45593 2.49724 2.52635 Alpha virt. eigenvalues -- 2.57931 2.60547 2.62528 2.66597 2.67213 Alpha virt. eigenvalues -- 2.74510 2.78620 2.87137 2.89456 2.90557 Alpha virt. eigenvalues -- 2.97435 3.11907 3.41822 3.77108 3.93967 Alpha virt. eigenvalues -- 4.10524 4.11833 4.18084 4.24465 4.33235 Alpha virt. eigenvalues -- 4.45300 4.50368 4.75406 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.188443 2 C -0.188000 3 C -0.192577 4 C -0.156952 5 C -0.352592 6 C -0.021974 7 C 0.159020 8 C 0.347680 9 O -0.618280 10 O -0.643853 11 H 0.126434 12 H 0.127031 13 H 0.116920 14 H 0.138690 15 H 0.153095 16 H 0.154296 17 H 0.120429 18 H 0.121591 19 H 0.391173 20 H 0.406314 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062009 2 C -0.060969 3 C -0.075658 4 C -0.018262 5 C -0.045202 6 C 0.220045 7 C 0.159020 8 C 0.347680 9 O -0.227107 10 O -0.237539 11 H 0.000000 12 H 0.000000 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): = 1988.9490 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3857 Y= -1.2994 Z= -1.4672 Tot= 1.9975 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C8H10O2\MILO\16-May-2006\0\\#T B3LYP/6-31G* OPT=GDIIS\\4_hydroxyphenethyl_alcohol_8315\\0,1\C,0.25569 76285,-1.1997648628,-0.3544218609\C,0.2588914345,1.1979539461,-0.33512 72693\C,1.6508870942,-1.207658372,-0.3628109205\C,1.6506349544,1.20996 47348,-0.3431813941\C,-1.9804253507,-0.0004806374,-0.2930915123\C,-2.5 212621113,0.0190783597,1.1385208182\C,-0.4683564951,-0.0020032543,-0.3 404859768\C,2.3533905567,0.0007649113,-0.3562942199\O,-3.9428674893,0. 0193807131,1.0652593267\O,3.7211960783,0.064317796,-0.3673171678\H,-0. 2775318991,-2.1479981479,-0.3655059506\H,-0.2766853586,2.1450169184,-0 .3314274512\H,2.1916448599,-2.1527118221,-0.3801975177\H,2.2074521835, 2.14186893,-0.3453763371\H,-2.3834880589,-0.8873158013,-0.7966234694\H ,-2.3823474511,0.8733414618,-0.8198745378\H,-2.1464298137,-0.861672616 3,1.6852491003\H,-2.1449902476,0.9131118508,1.6621188023\H,-4.28773102 78,0.0374176412,1.9706207029\H,4.0767318344,-0.8377754395,-0.381166599 6\\Version=IA64L-G03RevC.02\State=1-A\HF=-461.299743\RMSD=4.042e-09\RM SF=6.232e-06\Dipole=0.2603712,-0.5187616,0.5298014\PG=C01 [X(C8H10O2)] \\@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 12 minutes 47.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 13:58:00 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-21700.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22593. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-May-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_hydroxyphenethyl_alcohol_8315 ------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.2556976285,-1.1997648628,-0.3544218609 C,0,0.2588914345,1.1979539461,-0.3351272693 C,0,1.6508870942,-1.207658372,-0.3628109205 C,0,1.6506349544,1.2099647348,-0.3431813941 C,0,-1.9804253507,-0.0004806374,-0.2930915123 C,0,-2.5212621113,0.0190783597,1.1385208182 C,0,-0.4683564951,-0.0020032543,-0.3404859768 C,0,2.3533905567,0.0007649113,-0.3562942199 O,0,-3.9428674893,0.0193807131,1.0652593267 O,0,3.7211960783,0.064317796,-0.3673171678 H,0,-0.2775318991,-2.1479981479,-0.3655059506 H,0,-0.2766853586,2.1450169184,-0.3314274512 H,0,2.1916448599,-2.1527118221,-0.3801975177 H,0,2.2074521835,2.14186893,-0.3453763371 H,0,-2.3834880589,-0.8873158013,-0.7966234694 H,0,-2.3823474511,0.8733414618,-0.8198745378 H,0,-2.1464298137,-0.8616726163,1.6852491003 H,0,-2.1449902476,0.9131118508,1.6621188023 H,0,-4.2877310278,0.0374176412,1.9706207029 H,0,4.0767318344,-0.8377754395,-0.3811665996 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397799 0.000000 3 C 1.395237 2.779458 0.000000 4 C 2.784380 1.391819 2.417703 0.000000 5 C 2.538167 2.540187 3.827345 3.827830 0.000000 6 C 3.380231 3.360155 4.600621 4.584580 1.530490 7 C 1.399672 1.403145 2.438298 2.441106 1.512812 8 C 2.416938 2.412599 1.397798 1.398643 4.334277 9 O 4.596712 4.583110 5.902127 5.889691 2.386774 10 O 3.688868 3.643312 2.429840 2.366498 5.702473 11 H 1.087935 3.388815 2.145471 3.872240 2.741700 12 H 3.386964 1.088019 3.867422 2.142201 2.739956 13 H 2.157930 3.868401 1.088966 3.406120 4.695302 14 H 3.869876 2.165172 3.395497 1.085585 4.704329 15 H 2.694154 3.397572 4.070257 4.569283 1.096577 16 H 3.387285 2.704902 4.561409 4.074984 1.096634 17 H 3.169350 3.756268 4.328264 4.777438 2.164033 18 H 3.780739 3.138276 4.796529 4.303036 2.164389 19 H 5.251589 5.228297 6.500946 6.480180 3.232567 20 H 3.838236 4.326918 2.453950 3.175001 6.115388 6 7 8 9 10 6 C 0.000000 7 C 2.530282 0.000000 8 C 5.098730 2.821793 0.000000 9 O 1.423492 3.748173 6.454768 0.000000 10 O 6.421673 4.190163 1.369326 7.796933 0.000000 11 H 3.463039 2.154608 3.396913 4.492138 4.569920 12 H 3.423228 2.155578 3.393484 4.462057 4.507067 13 H 5.406909 3.420926 2.159675 6.666301 2.693495 14 H 5.391561 3.428726 2.146100 6.657423 2.570627 15 H 2.141335 2.158603 4.839483 2.592368 6.193309 16 H 2.141115 2.158565 4.837718 2.591949 6.173538 17 H 1.102331 2.767411 5.015983 2.094715 6.284864 18 H 1.102285 2.767483 5.014160 2.094602 6.265078 19 H 1.952726 4.464347 7.037071 0.968987 8.343236 20 H 6.824747 4.621471 1.916683 8.193951 0.969727 11 12 13 14 15 11 H 0.000000 12 H 4.293150 0.000000 13 H 2.469225 4.956360 0.000000 14 H 4.957672 2.484179 4.294751 0.000000 15 H 2.492034 3.721568 4.765132 5.518724 0.000000 16 H 3.710147 2.507898 5.501974 4.785454 1.760811 17 H 3.058269 4.074691 4.975112 5.665774 2.493300 18 H 4.119352 2.997062 5.690056 4.948094 3.056769 19 H 5.129837 5.082311 7.232242 7.209713 3.484094 20 H 4.547147 5.277477 2.298393 3.517637 6.473755 16 17 18 19 20 16 H 0.000000 17 H 3.056399 0.000000 18 H 2.493634 1.774936 0.000000 19 H 3.480822 2.339866 2.335241 0.000000 20 H 6.696274 6.557315 6.778676 8.732760 0.000000 Framework group C1[X(C8H10O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330228 -1.200768 0.282025 2 6 0 -0.312852 1.196956 0.289566 3 6 0 -1.698462 -1.196096 0.008896 4 6 0 -1.677506 1.221503 0.017029 5 6 0 1.880572 -0.021264 0.686284 6 6 0 2.699138 0.007229 -0.606596 7 6 0 0.390040 -0.009539 0.427867 8 6 0 -2.376827 0.018652 -0.125455 9 8 0 4.076725 -0.006062 -0.248258 10 8 0 -3.718277 0.094490 -0.389677 11 1 0 0.183226 -2.153858 0.389664 12 1 0 0.219015 2.139117 0.404607 13 1 0 -2.238150 -2.136333 -0.093762 14 1 0 -2.216854 2.158351 -0.082545 15 1 0 2.167648 -0.916542 1.250682 16 1 0 2.174041 0.843747 1.293111 17 1 0 2.436176 -0.864762 -1.227575 18 1 0 2.442398 0.909656 -1.185165 19 1 0 4.597208 0.017599 -1.065249 20 1 0 -4.075542 -0.804435 -0.457975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2904748 0.5928689 0.5500320 140 basis functions, 210 primitive gaussians, 140 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 493.4946878889 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) 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) SCF Done: E(RPBE+HF-PBE) = -458.292870655 A.U. after 12 cycles Convg = 0.3436D-08 -V/T = 2.0086 S**2 = 0.0000 NROrb= 140 NOA= 37 NOB= 37 NVA= 103 NVB= 103 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 = 89.5785 Anisotropy = 140.0360 XX= 64.9732 YX= 31.0372 ZX= -22.7087 XY= 34.5044 YY= 24.0305 ZY= 6.7711 XZ= -16.0023 YZ= 8.0857 ZZ= 179.7318 Eigenvalues: 4.4051 81.3946 182.9358 2 C Isotropic = 88.6183 Anisotropy = 143.3689 XX= 63.8398 YX= -29.8944 ZX= -23.2244 XY= -33.8040 YY= 21.1725 ZY= -7.1178 XZ= -16.6921 YZ= -8.7431 ZZ= 180.8427 Eigenvalues: 2.6428 79.0146 184.1976 3 C Isotropic = 104.6270 Anisotropy = 111.0764 XX= 87.8860 YX= -32.0921 ZX= -18.1482 XY= -28.0506 YY= 50.9133 ZY= -5.3152 XZ= -17.9818 YZ= -5.7240 ZZ= 175.0817 Eigenvalues: 32.7722 102.4309 178.6780 4 C Isotropic = 102.6321 Anisotropy = 127.6675 XX= 80.6083 YX= 26.3504 ZX= -21.3192 XY= 21.3352 YY= 43.7382 ZY= 3.5301 XZ= -21.0335 YZ= 3.7527 ZZ= 183.5498 Eigenvalues: 30.9595 89.1931 187.7437 5 C Isotropic = 169.7876 Anisotropy = 35.2791 XX= 193.2381 YX= -0.3883 ZX= 8.5698 XY= -0.0649 YY= 152.2309 ZY= -0.4734 XZ= -5.7543 YZ= -0.4356 ZZ= 163.8939 Eigenvalues: 152.2125 163.8434 193.3070 6 C Isotropic = 144.8420 Anisotropy = 62.8751 XX= 186.7291 YX= -0.4128 ZX= 9.1837 XY= -0.1685 YY= 121.4164 ZY= -0.1744 XZ= -6.5641 YZ= -0.1325 ZZ= 126.3807 Eigenvalues: 121.4107 126.3567 186.7588 7 C Isotropic = 91.9997 Anisotropy = 154.9344 XX= 20.6638 YX= 1.5620 ZX= -34.1934 XY= 1.8601 YY= 67.0502 ZY= 0.0806 XZ= -35.7494 YZ= -0.0203 ZZ= 188.2849 Eigenvalues: 13.6072 67.1025 195.2893 8 C Isotropic = 67.3285 Anisotropy = 125.2613 XX= 4.0372 YX= -5.2787 ZX= -29.1826 XY= -0.3914 YY= 53.3683 ZY= -0.2170 XZ= -31.4265 YZ= -1.1750 ZZ= 144.5799 Eigenvalues: -2.3714 53.5208 150.8360 9 O Isotropic = 313.9557 Anisotropy = 101.9730 XX= 317.3168 YX= 0.9608 ZX= -36.5764 XY= 1.8123 YY= 289.0108 ZY= -1.4737 XZ= -72.8555 YZ= -1.2432 ZZ= 335.5396 Eigenvalues: 270.9570 288.9724 381.9377 10 O Isotropic = 231.9918 Anisotropy = 39.2496 XX= 256.6833 YX= -15.8128 ZX= 0.3998 XY= -4.4234 YY= 184.7109 ZY= -0.9274 XZ= -0.0114 YZ= -3.9783 ZZ= 254.5811 Eigenvalues: 183.2345 254.5826 258.1581 11 H Isotropic = 24.8807 Anisotropy = 5.4538 XX= 27.3768 YX= 2.0772 ZX= 0.6586 XY= 1.1371 YY= 26.1594 ZY= -0.1285 XZ= 0.8731 YZ= -0.4470 ZZ= 21.1059 Eigenvalues: 20.9664 25.1591 28.5166 12 H Isotropic = 24.7484 Anisotropy = 5.5052 XX= 27.1537 YX= -2.0473 ZX= 0.5900 XY= -1.3582 YY= 26.0643 ZY= 0.1185 XZ= 0.8320 YZ= 0.4805 ZZ= 21.0271 Eigenvalues: 20.8947 24.9319 28.4185 13 H Isotropic = 25.7977 Anisotropy = 2.8270 XX= 27.4712 YX= -0.0480 ZX= 0.8714 XY= -0.1145 YY= 27.4890 ZY= -0.0509 XZ= 0.9905 YZ= -0.0940 ZZ= 22.4329 Eigenvalues: 22.2657 27.4450 27.6824 14 H Isotropic = 25.1466 Anisotropy = 3.1642 XX= 26.7914 YX= 0.1602 ZX= 0.9229 XY= 0.1416 YY= 27.1597 ZY= 0.0754 XZ= 1.0603 YZ= 0.1129 ZZ= 21.4889 Eigenvalues: 21.3088 26.8751 27.2561 15 H Isotropic = 29.1941 Anisotropy = 7.6043 XX= 29.5390 YX= -1.7684 ZX= 1.0277 XY= -0.4584 YY= 29.9715 ZY= -3.9458 XZ= 2.2936 YZ= -4.7793 ZZ= 28.0718 Eigenvalues: 24.4809 28.8378 34.2636 16 H Isotropic = 29.1451 Anisotropy = 7.6687 XX= 29.4540 YX= 1.8084 ZX= 1.1505 XY= 0.4256 YY= 29.5299 ZY= 3.9364 XZ= 2.4625 YZ= 4.7954 ZZ= 28.4514 Eigenvalues: 24.5076 28.6702 34.2575 17 H Isotropic = 28.3497 Anisotropy = 4.8180 XX= 30.5812 YX= 2.6088 ZX= 0.8190 XY= 0.2224 YY= 26.6659 ZY= 3.4036 XZ= -1.6514 YZ= 4.1916 ZZ= 27.8020 Eigenvalues: 23.1494 30.3379 31.5617 18 H Isotropic = 28.3223 Anisotropy = 4.8955 XX= 30.5575 YX= -2.6081 ZX= 0.6777 XY= -0.2798 YY= 27.0218 ZY= -3.4549 XZ= -1.6700 YZ= -4.2766 ZZ= 27.3876 Eigenvalues: 23.0756 30.3053 31.5860 19 H Isotropic = 32.7068 Anisotropy = 20.4695 XX= 38.1294 YX= 0.2562 ZX= -9.0828 XY= 0.2191 YY= 23.1815 ZY= -0.3961 XZ= -8.6180 YZ= -0.4082 ZZ= 36.8096 Eigenvalues: 23.1696 28.5977 46.3531 20 H Isotropic = 28.7452 Anisotropy = 13.4385 XX= 31.3385 YX= 5.4202 ZX= 1.8183 XY= 5.1700 YY= 32.8870 ZY= 0.9900 XZ= 1.7897 YZ= 1.0145 ZZ= 22.0100 Eigenvalues: 21.6733 26.8581 37.7042 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14483 -19.09634 -10.24275 -10.21654 -10.18487 Alpha occ. eigenvalues -- -10.18392 -10.18272 -10.18196 -10.17666 -10.17185 Alpha occ. eigenvalues -- -1.09160 -1.03726 -0.88729 -0.80574 -0.77488 Alpha occ. eigenvalues -- -0.73508 -0.65049 -0.63704 -0.59948 -0.56289 Alpha occ. eigenvalues -- -0.52689 -0.50444 -0.47333 -0.46492 -0.44711 Alpha occ. eigenvalues -- -0.43760 -0.42867 -0.41199 -0.39370 -0.36810 Alpha occ. eigenvalues -- -0.35828 -0.34306 -0.34036 -0.31998 -0.26658 Alpha occ. eigenvalues -- -0.25784 -0.22482 Alpha virt. eigenvalues -- 0.00648 0.02189 0.10755 0.11618 0.12462 Alpha virt. eigenvalues -- 0.15973 0.16289 0.17525 0.19682 0.20359 Alpha virt. eigenvalues -- 0.21441 0.22166 0.23941 0.24300 0.26614 Alpha virt. eigenvalues -- 0.28645 0.30759 0.35777 0.37170 0.38171 Alpha virt. eigenvalues -- 0.40322 0.58593 0.60422 0.66126 0.69790 Alpha virt. eigenvalues -- 0.71696 0.73030 0.74904 0.75715 0.76387 Alpha virt. eigenvalues -- 0.79258 0.79844 0.81359 0.81441 0.83374 Alpha virt. eigenvalues -- 0.85365 0.85965 0.86941 0.91799 0.93416 Alpha virt. eigenvalues -- 0.97361 1.00417 1.00951 1.02551 1.02873 Alpha virt. eigenvalues -- 1.04327 1.07023 1.09504 1.13735 1.14492 Alpha virt. eigenvalues -- 1.18006 1.20411 1.27580 1.28158 1.37399 Alpha virt. eigenvalues -- 1.38572 1.49436 1.49480 1.50441 1.52696 Alpha virt. eigenvalues -- 1.54377 1.60918 1.62093 1.66661 1.71081 Alpha virt. eigenvalues -- 1.76868 1.84209 1.91000 1.91762 1.99620 Alpha virt. eigenvalues -- 2.04715 2.06120 2.08291 2.10028 2.10815 Alpha virt. eigenvalues -- 2.11412 2.14491 2.18526 2.20283 2.26110 Alpha virt. eigenvalues -- 2.29024 2.30258 2.34203 2.39319 2.42014 Alpha virt. eigenvalues -- 2.42944 2.44422 2.52953 2.58053 2.59303 Alpha virt. eigenvalues -- 2.62416 2.65387 2.66478 2.69064 2.78273 Alpha virt. eigenvalues -- 2.79515 2.80366 2.82969 2.85603 2.87284 Alpha virt. eigenvalues -- 2.90761 3.32997 3.42423 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.121829 2 C -0.120830 3 C -0.167068 4 C -0.133829 5 C -0.338420 6 C -0.001827 7 C -0.083197 8 C 0.255934 9 O -0.486324 10 O -0.511216 11 H 0.142475 12 H 0.143197 13 H 0.134603 14 H 0.161987 15 H 0.173747 16 H 0.175590 17 H 0.128365 18 H 0.129187 19 H 0.253044 20 H 0.266413 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020646 2 C 0.022367 3 C -0.032466 4 C 0.028158 5 C 0.010916 6 C 0.255724 7 C -0.083197 8 C 0.255934 9 O -0.233280 10 O -0.244802 11 H 0.000000 12 H 0.000000 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): = 1988.4603 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3429 Y= -1.3796 Z= -1.5878 Tot= 2.1312 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C8H10O2\MILO\16-May-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_hydroxyphenethyl_alco hol_8315\\0,1\C,0,0.2556976285,-1.1997648628,-0.3544218609\C,0,0.25889 14345,1.1979539461,-0.3351272693\C,0,1.6508870942,-1.207658372,-0.3628 109205\C,0,1.6506349544,1.2099647348,-0.3431813941\C,0,-1.9804253507,- 0.0004806374,-0.2930915123\C,0,-2.5212621113,0.0190783597,1.1385208182 \C,0,-0.4683564951,-0.0020032543,-0.3404859768\C,0,2.3533905567,0.0007 649113,-0.3562942199\O,0,-3.9428674893,0.0193807131,1.0652593267\O,0,3 .7211960783,0.064317796,-0.3673171678\H,0,-0.2775318991,-2.1479981479, -0.3655059506\H,0,-0.2766853586,2.1450169184,-0.3314274512\H,0,2.19164 48599,-2.1527118221,-0.3801975177\H,0,2.2074521835,2.14186893,-0.34537 63371\H,0,-2.3834880589,-0.8873158013,-0.7966234694\H,0,-2.3823474511, 0.8733414618,-0.8198745378\H,0,-2.1464298137,-0.8616726163,1.685249100 3\H,0,-2.1449902476,0.9131118508,1.6621188023\H,0,-4.2877310278,0.0374 176412,1.9706207029\H,0,4.0767318344,-0.8377754395,-0.3811665996\\Vers ion=IA64L-G03RevC.02\State=1-A\HF=-458.2928707\RMSD=3.436e-09\Dipole=0 .253153,-0.5507353,0.5793546\PG=C01 [X(C8H10O2)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 13:59:51 2006.