Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12059.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12060. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------- phenylacetic_acid_9297 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.8433 -3.0888 -0.3914 H 0.587 -3.0882 -0.3946 H -3.0592 -0.9845 -0.3918 H 1.7976 -1.0079 -0.4069 H -1.864 1.1068 -0.3982 H 1.7838 1.4411 -0.9136 H 0.2734 2.2967 -0.9501 H 1.8559 1.4822 2.5726 C -1.3331 -2.204 -0.3979 C 0.0737 -2.2036 -0.4024 C -2.0368 -0.9854 -0.3995 C 0.7741 -0.9853 -0.4133 C -1.3329 0.2316 -0.4075 C 0.0818 0.2498 -0.419 C 1.0693 1.9521 0.9709 C 0.8263 1.5332 -0.3933 O 0.6181 3.0031 1.4025 O 1.7284 1.2511 1.7333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0214 estimate D2E/DX2 ! ! R2 R(2,10) 1.0228 estimate D2E/DX2 ! ! R3 R(3,11) 1.0224 estimate D2E/DX2 ! ! R4 R(4,12) 1.0238 estimate D2E/DX2 ! ! R5 R(5,13) 1.0238 estimate D2E/DX2 ! ! R6 R(6,16) 1.0936 estimate D2E/DX2 ! ! R7 R(7,16) 1.0948 estimate D2E/DX2 ! ! R8 R(8,18) 0.8798 estimate D2E/DX2 ! ! R9 R(9,10) 1.4068 estimate D2E/DX2 ! ! R10 R(9,11) 1.4072 estimate D2E/DX2 ! ! R11 R(10,12) 1.4053 estimate D2E/DX2 ! ! R12 R(11,13) 1.4059 estimate D2E/DX2 ! ! R13 R(12,14) 1.4159 estimate D2E/DX2 ! ! R14 R(13,14) 1.4149 estimate D2E/DX2 ! ! R15 R(14,16) 1.4839 estimate D2E/DX2 ! ! R16 R(15,16) 1.4476 estimate D2E/DX2 ! ! R17 R(15,17) 1.2225 estimate D2E/DX2 ! ! R18 R(15,18) 1.2276 estimate D2E/DX2 ! ! A1 A(1,9,10) 119.9857 estimate D2E/DX2 ! ! A2 A(1,9,11) 120.0259 estimate D2E/DX2 ! ! A3 A(10,9,11) 119.9882 estimate D2E/DX2 ! ! A4 A(2,10,9) 120.1059 estimate D2E/DX2 ! ! A5 A(2,10,12) 119.9824 estimate D2E/DX2 ! ! A6 A(9,10,12) 119.9113 estimate D2E/DX2 ! ! A7 A(3,11,9) 120.0539 estimate D2E/DX2 ! ! A8 A(3,11,13) 119.9956 estimate D2E/DX2 ! ! A9 A(9,11,13) 119.9503 estimate D2E/DX2 ! ! A10 A(4,12,10) 118.6249 estimate D2E/DX2 ! ! A11 A(4,12,14) 120.5373 estimate D2E/DX2 ! ! A12 A(10,12,14) 120.8346 estimate D2E/DX2 ! ! A13 A(5,13,11) 118.6994 estimate D2E/DX2 ! ! A14 A(5,13,14) 120.5161 estimate D2E/DX2 ! ! A15 A(11,13,14) 120.7831 estimate D2E/DX2 ! ! A16 A(12,14,13) 118.5311 estimate D2E/DX2 ! ! A17 A(12,14,16) 120.6004 estimate D2E/DX2 ! ! A18 A(13,14,16) 120.8394 estimate D2E/DX2 ! ! A19 A(16,15,17) 121.3012 estimate D2E/DX2 ! ! A20 A(16,15,18) 120.6731 estimate D2E/DX2 ! ! A21 A(17,15,18) 118.0227 estimate D2E/DX2 ! ! A22 A(6,16,7) 105.0062 estimate D2E/DX2 ! ! A23 A(6,16,14) 110.9889 estimate D2E/DX2 ! ! A24 A(6,16,15) 109.0109 estimate D2E/DX2 ! ! A25 A(7,16,14) 109.935 estimate D2E/DX2 ! ! A26 A(7,16,15) 111.2379 estimate D2E/DX2 ! ! A27 A(14,16,15) 110.5368 estimate D2E/DX2 ! ! A28 A(8,18,15) 121.3489 estimate D2E/DX2 ! ! D1 D(1,9,10,2) -0.2962 estimate D2E/DX2 ! ! D2 D(1,9,10,12) 179.908 estimate D2E/DX2 ! ! D3 D(11,9,10,2) 179.5696 estimate D2E/DX2 ! ! D4 D(11,9,10,12) -0.2263 estimate D2E/DX2 ! ! D5 D(1,9,11,3) 0.1527 estimate D2E/DX2 ! ! D6 D(1,9,11,13) 179.9552 estimate D2E/DX2 ! ! D7 D(10,9,11,3) -179.713 estimate D2E/DX2 ! ! D8 D(10,9,11,13) 0.0895 estimate D2E/DX2 ! ! D9 D(2,10,12,4) -0.4025 estimate D2E/DX2 ! ! D10 D(2,10,12,14) -179.7553 estimate D2E/DX2 ! ! D11 D(9,10,12,4) 179.3936 estimate D2E/DX2 ! ! D12 D(9,10,12,14) 0.0409 estimate D2E/DX2 ! ! D13 D(3,11,13,5) 0.4619 estimate D2E/DX2 ! ! D14 D(3,11,13,14) -179.9622 estimate D2E/DX2 ! ! D15 D(9,11,13,5) -179.3408 estimate D2E/DX2 ! ! D16 D(9,11,13,14) 0.2352 estimate D2E/DX2 ! ! D17 D(4,12,14,13) -179.0647 estimate D2E/DX2 ! ! D18 D(4,12,14,16) -1.0096 estimate D2E/DX2 ! ! D19 D(10,12,14,13) 0.2756 estimate D2E/DX2 ! ! D20 D(10,12,14,16) 178.3308 estimate D2E/DX2 ! ! D21 D(5,13,14,12) 179.1546 estimate D2E/DX2 ! ! D22 D(5,13,14,16) 1.1043 estimate D2E/DX2 ! ! D23 D(11,13,14,12) -0.4137 estimate D2E/DX2 ! ! D24 D(11,13,14,16) -178.464 estimate D2E/DX2 ! ! D25 D(12,14,16,6) 31.9388 estimate D2E/DX2 ! ! D26 D(12,14,16,7) 147.6696 estimate D2E/DX2 ! ! D27 D(12,14,16,15) -89.1452 estimate D2E/DX2 ! ! D28 D(13,14,16,6) -150.0512 estimate D2E/DX2 ! ! D29 D(13,14,16,7) -34.3205 estimate D2E/DX2 ! ! D30 D(13,14,16,15) 88.8648 estimate D2E/DX2 ! ! D31 D(17,15,16,6) 119.2134 estimate D2E/DX2 ! ! D32 D(17,15,16,7) 3.8907 estimate D2E/DX2 ! ! D33 D(17,15,16,14) -118.5354 estimate D2E/DX2 ! ! D34 D(18,15,16,6) -61.4318 estimate D2E/DX2 ! ! D35 D(18,15,16,7) -176.7545 estimate D2E/DX2 ! ! D36 D(18,15,16,14) 60.8194 estimate D2E/DX2 ! ! D37 D(16,15,18,8) -177.6511 estimate D2E/DX2 ! ! D38 D(17,15,18,8) 1.7244 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 94 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.430302 0.000000 3 H 2.430327 4.209553 0.000000 4 H 4.193631 2.406938 4.856880 0.000000 5 H 4.195657 4.858543 2.408751 4.228398 0.000000 6 H 5.826538 4.713412 5.441549 2.500907 3.699167 7 H 5.813448 5.422552 4.710010 3.679488 2.507775 8 H 6.585091 5.594903 6.247438 3.883480 4.775378 9 C 1.021380 2.113907 2.113442 3.351420 3.353096 10 C 2.111537 1.022768 3.361752 2.097987 3.835811 11 C 2.112297 3.362457 1.022429 3.834473 2.099324 12 C 3.357972 2.111290 3.833360 1.023769 3.366999 13 C 3.359438 3.835004 2.111695 3.366956 1.023782 14 C 3.853962 3.376102 3.374925 2.127422 2.126269 15 C 5.979111 5.244218 5.246435 3.345199 3.345626 16 C 5.337570 4.627592 4.629895 2.720441 2.723886 17 O 6.810860 6.350943 5.713405 4.555576 3.605453 18 O 6.008837 4.965911 5.695180 3.112608 4.179647 6 7 8 9 10 6 H 0.000000 7 H 1.736287 0.000000 8 H 3.487188 3.946788 0.000000 9 C 4.823667 4.810620 5.708035 0.000000 10 C 4.058276 4.537902 5.060828 1.406807 0.000000 11 C 4.555127 4.051218 5.484117 1.407189 2.436848 12 C 2.675296 3.363091 4.021747 2.434288 1.405323 13 C 3.381249 2.671938 4.540203 2.435619 2.812250 14 C 2.135563 2.123341 3.689974 2.832582 2.453470 15 C 2.079176 2.107711 1.845261 4.991824 4.488543 16 C 1.093618 1.094832 3.139943 4.316213 3.811845 17 O 3.027048 2.480433 2.283510 5.844871 5.537487 18 O 2.654289 3.226599 0.879823 5.084537 4.385681 11 12 13 14 15 11 C 0.000000 12 C 2.810934 0.000000 13 C 1.405926 2.433172 0.000000 14 C 2.452461 1.415904 1.414864 0.000000 15 C 4.489405 3.260594 3.260471 2.409316 0.000000 16 C 3.813230 2.519120 2.521212 1.483933 1.447608 17 O 5.118968 4.385066 3.842358 3.344569 1.222481 18 O 4.871088 3.243465 3.872204 2.888994 1.227627 16 17 18 16 C 0.000000 17 O 2.329989 0.000000 18 O 2.327186 2.100404 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.817303 -0.048315 -0.797950 2 1 0 2.705804 -2.086738 -0.079778 3 1 0 2.648830 2.079418 -0.679977 4 1 0 0.450734 -2.005987 0.757771 5 1 0 0.389758 2.178066 0.150047 6 1 0 -1.376027 -0.635705 1.777481 7 1 0 -1.373676 1.086938 1.560251 8 1 0 -2.643323 -1.155055 -1.429498 9 6 0 2.860755 -0.009854 -0.441925 10 6 0 2.218223 -1.189420 -0.023734 11 6 0 2.184368 1.222145 -0.372210 12 6 0 0.902766 -1.134428 0.467676 13 6 0 0.867377 1.273117 0.117243 14 6 0 0.209049 0.097255 0.548280 15 6 0 -2.116967 -0.026992 -0.067363 16 6 0 -1.192558 0.144461 1.033382 17 8 0 -2.920697 0.845233 -0.363509 18 8 0 -2.106488 -1.054022 -0.739797 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0934509 0.8481572 0.7517772 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.8711385585 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.076426477 A.U. after 15 cycles Convg = 0.5394D-08 -V/T = 2.0070 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19675 -19.10402 -10.30653 -10.20315 -10.19814 Alpha occ. eigenvalues -- -10.18628 -10.18618 -10.18576 -10.18562 -10.18466 Alpha occ. eigenvalues -- -1.16163 -0.99622 -0.85650 -0.80141 -0.74798 Alpha occ. eigenvalues -- -0.72971 -0.67898 -0.61429 -0.59769 -0.52791 Alpha occ. eigenvalues -- -0.50509 -0.49117 -0.47740 -0.45879 -0.45361 Alpha occ. eigenvalues -- -0.42831 -0.41328 -0.39593 -0.37283 -0.35397 Alpha occ. eigenvalues -- -0.34827 -0.34608 -0.30039 -0.25780 -0.24885 Alpha occ. eigenvalues -- -0.23536 Alpha virt. eigenvalues -- -0.01059 -0.00446 0.03702 0.08909 0.11428 Alpha virt. eigenvalues -- 0.12865 0.13670 0.15854 0.16841 0.17705 Alpha virt. eigenvalues -- 0.19510 0.20609 0.23981 0.26948 0.30105 Alpha virt. eigenvalues -- 0.30427 0.31561 0.33301 0.36768 0.39242 Alpha virt. eigenvalues -- 0.46913 0.50468 0.52050 0.53317 0.54283 Alpha virt. eigenvalues -- 0.55164 0.57308 0.58147 0.59238 0.60227 Alpha virt. eigenvalues -- 0.60456 0.61622 0.62987 0.63498 0.64089 Alpha virt. eigenvalues -- 0.66776 0.70071 0.70835 0.74046 0.77889 Alpha virt. eigenvalues -- 0.80713 0.84135 0.85704 0.87837 0.88203 Alpha virt. eigenvalues -- 0.88723 0.90275 0.91089 0.92668 0.93511 Alpha virt. eigenvalues -- 0.94638 0.95759 0.97333 0.98396 1.00363 Alpha virt. eigenvalues -- 1.03825 1.06739 1.08736 1.11597 1.14511 Alpha virt. eigenvalues -- 1.16018 1.17919 1.19712 1.25940 1.30937 Alpha virt. eigenvalues -- 1.36257 1.40769 1.41929 1.44045 1.47169 Alpha virt. eigenvalues -- 1.47851 1.48790 1.49823 1.50690 1.61214 Alpha virt. eigenvalues -- 1.64180 1.71112 1.75502 1.78007 1.80001 Alpha virt. eigenvalues -- 1.84104 1.84832 1.88408 1.89475 1.91667 Alpha virt. eigenvalues -- 1.95483 1.98927 2.01494 2.04037 2.04985 Alpha virt. eigenvalues -- 2.05798 2.06016 2.11055 2.13161 2.15560 Alpha virt. eigenvalues -- 2.17236 2.20440 2.25505 2.26431 2.30132 Alpha virt. eigenvalues -- 2.32100 2.34777 2.38255 2.54124 2.59913 Alpha virt. eigenvalues -- 2.60669 2.63041 2.64692 2.67444 2.72676 Alpha virt. eigenvalues -- 2.74569 2.74891 2.76600 2.84529 2.90247 Alpha virt. eigenvalues -- 2.95311 3.03870 3.04449 3.18636 3.42061 Alpha virt. eigenvalues -- 3.92532 4.09018 4.12940 4.13967 4.20088 Alpha virt. eigenvalues -- 4.26231 4.34546 4.41448 4.54417 4.71213 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.126408 2 H 0.127733 3 H 0.129435 4 H 0.123996 5 H 0.133667 6 H 0.173519 7 H 0.189789 8 H 0.415731 9 C -0.126497 10 C -0.121771 11 C -0.120071 12 C -0.162037 13 C -0.167625 14 C 0.134985 15 C 0.542640 16 C -0.430575 17 O -0.498946 18 O -0.470380 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.000089 10 C 0.005962 11 C 0.009364 12 C -0.038042 13 C -0.033958 14 C 0.134985 15 C 0.542640 16 C -0.067268 17 O -0.498946 18 O -0.054649 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1526.5533 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3739 Y= -1.9162 Z= -0.1110 Tot= 2.3605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.137961793 RMS 0.025453360 Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00978 0.01459 0.01523 0.01900 0.01942 Eigenvalues --- 0.01953 0.01984 0.01996 0.02001 0.02003 Eigenvalues --- 0.02009 0.02057 0.03972 0.05432 0.06789 Eigenvalues --- 0.09983 0.13244 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21865 0.22000 Eigenvalues --- 0.22000 0.23465 0.24984 0.24999 0.25000 Eigenvalues --- 0.34123 0.34260 0.34398 0.38560 0.40140 Eigenvalues --- 0.40368 0.43500 0.43740 0.43742 0.43899 Eigenvalues --- 0.43919 0.43953 0.44119 0.44525 0.44705 Eigenvalues --- 0.77022 0.92082 0.942921000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Quadratic step=4.996D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.257D-01. Angle between NR and scaled steps= 15.57 degrees. Angle between quadratic step and forces= 18.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03531523 RMS(Int)= 0.00087497 Iteration 2 RMS(Cart)= 0.00135998 RMS(Int)= 0.00003940 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00003937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93013 0.05412 0.00000 0.08116 0.08116 2.01129 R2 1.93275 0.05260 0.00000 0.07914 0.07914 2.01189 R3 1.93211 0.05285 0.00000 0.07945 0.07945 2.01156 R4 1.93464 0.05191 0.00000 0.07828 0.07828 2.01292 R5 1.93467 0.05218 0.00000 0.07869 0.07869 2.01336 R6 2.06664 0.00457 0.00000 0.00802 0.00802 2.07466 R7 2.06893 -0.00270 0.00000 -0.00476 -0.00476 2.06418 R8 1.66262 0.11681 0.00000 0.11729 0.11729 1.77992 R9 2.65848 -0.00916 0.00000 -0.01354 -0.01354 2.64494 R10 2.65920 -0.01004 0.00000 -0.01489 -0.01489 2.64431 R11 2.65568 -0.00820 0.00000 -0.01216 -0.01216 2.64351 R12 2.65682 -0.00809 0.00000 -0.01206 -0.01206 2.64476 R13 2.67567 -0.01235 0.00000 -0.01891 -0.01891 2.65676 R14 2.67371 -0.01283 0.00000 -0.01961 -0.01960 2.65410 R15 2.80423 0.02474 0.00000 0.04364 0.04364 2.84787 R16 2.73558 0.04484 0.00000 0.07335 0.07335 2.80893 R17 2.31016 0.02112 0.00000 0.01807 0.01807 2.32823 R18 2.31988 0.13796 0.00000 0.12033 0.12033 2.44021 A1 2.09415 0.00118 0.00000 0.00252 0.00252 2.09667 A2 2.09485 0.00101 0.00000 0.00207 0.00207 2.09691 A3 2.09419 -0.00219 0.00000 -0.00458 -0.00459 2.08960 A4 2.09624 -0.00009 0.00000 -0.00019 -0.00019 2.09605 A5 2.09409 -0.00068 0.00000 -0.00173 -0.00173 2.09236 A6 2.09285 0.00076 0.00000 0.00193 0.00193 2.09477 A7 2.09534 0.00001 0.00000 0.00012 0.00012 2.09546 A8 2.09432 -0.00095 0.00000 -0.00236 -0.00236 2.09196 A9 2.09353 0.00094 0.00000 0.00224 0.00224 2.09577 A10 2.07040 0.00285 0.00000 0.00743 0.00743 2.07783 A11 2.10377 -0.00275 0.00000 -0.00710 -0.00710 2.09667 A12 2.10896 -0.00009 0.00000 -0.00032 -0.00032 2.10864 A13 2.07170 0.00280 0.00000 0.00735 0.00735 2.07904 A14 2.10340 -0.00278 0.00000 -0.00711 -0.00711 2.09629 A15 2.10806 -0.00002 0.00000 -0.00024 -0.00023 2.10783 A16 2.06876 0.00060 0.00000 0.00097 0.00098 2.06973 A17 2.10487 0.00300 0.00000 0.00645 0.00645 2.11132 A18 2.10905 -0.00360 0.00000 -0.00742 -0.00742 2.10163 A19 2.11711 0.00230 0.00000 0.00484 0.00484 2.12194 A20 2.10614 -0.03706 0.00000 -0.07790 -0.07790 2.02824 A21 2.05988 0.03476 0.00000 0.07307 0.07307 2.13295 A22 1.83270 0.00415 0.00000 0.01091 0.01086 1.84356 A23 1.93712 -0.00604 0.00000 -0.01392 -0.01394 1.92318 A24 1.90260 -0.00073 0.00000 -0.00007 -0.00006 1.90254 A25 1.91873 0.00194 0.00000 0.00744 0.00763 1.92635 A26 1.94147 -0.01153 0.00000 -0.03135 -0.03138 1.91008 A27 1.92923 0.01148 0.00000 0.02540 0.02547 1.95470 A28 2.11794 -0.03306 0.00000 -0.08571 -0.08571 2.03223 D1 -0.00517 0.00010 0.00000 0.00042 0.00042 -0.00475 D2 3.13999 -0.00009 0.00000 -0.00040 -0.00040 3.13959 D3 3.13408 0.00028 0.00000 0.00115 0.00115 3.13523 D4 -0.00395 0.00008 0.00000 0.00034 0.00034 -0.00361 D5 0.00267 -0.00002 0.00000 -0.00006 -0.00006 0.00260 D6 3.14081 0.00018 0.00000 0.00071 0.00071 3.14152 D7 -3.13658 -0.00020 0.00000 -0.00080 -0.00080 -3.13738 D8 0.00156 -0.00000 0.00000 -0.00003 -0.00003 0.00154 D9 -0.00703 0.00004 0.00000 0.00019 0.00019 -0.00683 D10 -3.13732 -0.00026 0.00000 -0.00109 -0.00109 -3.13841 D11 3.13101 0.00023 0.00000 0.00101 0.00101 3.13202 D12 0.00071 -0.00007 0.00000 -0.00027 -0.00027 0.00044 D13 0.00806 -0.00007 0.00000 -0.00026 -0.00026 0.00780 D14 -3.14093 0.00010 0.00000 0.00042 0.00042 -3.14051 D15 -3.13009 -0.00026 0.00000 -0.00103 -0.00104 -3.13112 D16 0.00410 -0.00009 0.00000 -0.00035 -0.00035 0.00375 D17 -3.12527 -0.00036 0.00000 -0.00148 -0.00148 -3.12674 D18 -0.01762 -0.00039 0.00000 -0.00147 -0.00147 -0.01909 D19 0.00481 -0.00001 0.00000 -0.00008 -0.00009 0.00472 D20 3.11246 -0.00005 0.00000 -0.00008 -0.00008 3.11238 D21 3.12684 0.00029 0.00000 0.00116 0.00115 3.12799 D22 0.01927 0.00019 0.00000 0.00087 0.00087 0.02014 D23 -0.00722 0.00010 0.00000 0.00040 0.00040 -0.00682 D24 -3.11478 -0.00000 0.00000 0.00011 0.00011 -3.11467 D25 0.55744 -0.00006 0.00000 -0.00100 -0.00102 0.55642 D26 2.57732 0.00263 0.00000 0.00862 0.00855 2.58587 D27 -1.55588 -0.00284 0.00000 -0.00872 -0.00863 -1.56451 D28 -2.61889 -0.00001 0.00000 -0.00082 -0.00084 -2.61972 D29 -0.59901 0.00268 0.00000 0.00880 0.00873 -0.59027 D30 1.55098 -0.00279 0.00000 -0.00853 -0.00845 1.54253 D31 2.08067 -0.00023 0.00000 -0.00026 -0.00026 2.08041 D32 0.06791 0.00168 0.00000 0.00427 0.00415 0.07205 D33 -2.06883 -0.00085 0.00000 -0.00131 -0.00119 -2.07002 D34 -1.07219 0.00007 0.00000 0.00087 0.00088 -1.07131 D35 -3.08495 0.00198 0.00000 0.00540 0.00528 -3.07967 D36 1.06150 -0.00055 0.00000 -0.00018 -0.00005 1.06144 D37 -3.10060 -0.00022 0.00000 -0.00099 -0.00099 -3.10159 D38 0.03010 -0.00012 0.00000 -0.00029 -0.00029 0.02980 Item Value Threshold Converged? Maximum Force 0.137962 0.002500 NO RMS Force 0.025453 0.001667 NO Maximum Displacement 0.136290 0.010000 NO RMS Displacement 0.034872 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.467753 0.000000 3 H 2.467008 4.268443 0.000000 4 H 4.260164 2.446590 4.922914 0.000000 5 H 4.261589 4.924674 2.448039 4.276598 0.000000 6 H 5.871805 4.745059 5.474546 2.502086 3.705958 7 H 5.867120 5.470408 4.741954 3.703216 2.503003 8 H 6.708479 5.689495 6.368318 3.945491 4.871775 9 C 1.064328 2.141697 2.140894 3.382028 3.383406 10 C 2.141806 1.064645 3.385907 2.130408 3.860053 11 C 2.141654 3.386239 1.064471 3.858453 2.131933 12 C 3.388390 2.138788 3.857853 1.065193 3.386693 13 C 3.389339 3.859383 2.138998 3.386391 1.065423 14 C 3.883722 3.399875 3.398355 2.148174 2.146861 15 C 6.083179 5.341812 5.322472 3.412701 3.379892 16 C 5.390415 4.672455 4.664796 2.741382 2.728285 17 O 6.925246 6.460038 5.796323 4.631886 3.644376 18 O 6.075993 4.994511 5.772830 3.102589 4.242564 6 7 8 9 10 6 H 0.000000 7 H 1.744873 0.000000 8 H 3.549021 4.013542 0.000000 9 C 4.826500 4.822225 5.795605 0.000000 10 C 4.062675 4.549418 5.141631 1.399643 0.000000 11 C 4.553386 4.059409 5.574080 1.399310 2.420603 12 C 2.685957 3.378602 4.105924 2.423863 1.398887 13 C 3.381836 2.684392 4.633398 2.424842 2.794756 14 C 2.149071 2.147179 3.785476 2.819395 2.438947 15 C 2.116064 2.117391 1.907265 5.054452 4.554957 16 C 1.097862 1.092315 3.215718 4.326110 3.822973 17 O 3.072141 2.496336 2.375876 5.918195 5.612380 18 O 2.663927 3.262368 0.941891 5.113431 4.400574 11 12 13 14 15 11 C 0.000000 12 C 2.793391 0.000000 13 C 1.399547 2.416357 0.000000 14 C 2.437732 1.405899 1.404490 0.000000 15 C 4.541652 3.331711 3.312338 2.481649 0.000000 16 C 3.817569 2.535395 2.527210 1.507028 1.486421 17 O 5.184631 4.461849 3.909842 3.424492 1.232045 18 O 4.910390 3.260323 3.918805 2.930287 1.291303 16 17 18 16 C 0.000000 17 O 2.376002 0.000000 18 O 2.360588 2.209385 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.871939 -0.048479 -0.811692 2 1 0 2.743853 -2.111523 -0.062642 3 1 0 2.676520 2.107121 -0.709263 4 1 0 0.451064 -2.021501 0.786367 5 1 0 0.380407 2.204474 0.134115 6 1 0 -1.363275 -0.617941 1.785681 7 1 0 -1.376487 1.109662 1.541145 8 1 0 -2.702838 -1.221040 -1.445014 9 6 0 2.874819 -0.007713 -0.441713 10 6 0 2.235591 -1.177274 -0.014498 11 6 0 2.196832 1.214930 -0.382163 12 6 0 0.925849 -1.120720 0.473626 13 6 0 0.885659 1.266940 0.104510 14 6 0 0.234970 0.101789 0.542255 15 6 0 -2.166285 -0.007868 -0.074618 16 6 0 -1.188879 0.161441 1.032387 17 8 0 -2.976602 0.875073 -0.360510 18 8 0 -2.107462 -1.123813 -0.721666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0473260 0.8312808 0.7351546 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.4235663457 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.119437602 A.U. after 13 cycles Convg = 0.8066D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047249536 RMS 0.008733788 Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.92D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00978 0.01459 0.01523 0.01900 0.01942 Eigenvalues --- 0.01954 0.01984 0.01996 0.02001 0.02003 Eigenvalues --- 0.02009 0.02094 0.03972 0.05316 0.06767 Eigenvalues --- 0.10174 0.13379 0.15579 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.21906 0.22000 Eigenvalues --- 0.22002 0.23466 0.24597 0.24985 0.26039 Eigenvalues --- 0.34209 0.34265 0.34415 0.38430 0.40111 Eigenvalues --- 0.40324 0.43492 0.43741 0.43815 0.43914 Eigenvalues --- 0.43929 0.44060 0.44525 0.44692 0.45819 Eigenvalues --- 0.73430 0.85711 0.986091000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.49574 -0.49574 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.04111857 RMS(Int)= 0.00224648 Iteration 2 RMS(Cart)= 0.00282316 RMS(Int)= 0.00008731 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00008706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.01129 0.01635 0.04023 -0.00089 0.03934 2.05063 R2 2.01189 0.01607 0.03923 -0.00025 0.03898 2.05087 R3 2.01156 0.01617 0.03939 -0.00017 0.03921 2.05077 R4 2.01292 0.01591 0.03881 -0.00008 0.03872 2.05165 R5 2.01336 0.01604 0.03901 0.00008 0.03909 2.05245 R6 2.07466 0.00085 0.00398 -0.00246 0.00152 2.07618 R7 2.06418 -0.00081 -0.00236 0.00010 -0.00226 2.06192 R8 1.77992 0.03060 0.05815 -0.00927 0.04888 1.82879 R9 2.64494 -0.00277 -0.00671 0.00016 -0.00656 2.63838 R10 2.64431 -0.00328 -0.00738 -0.00059 -0.00798 2.63633 R11 2.64351 -0.00307 -0.00603 -0.00190 -0.00793 2.63559 R12 2.64476 -0.00294 -0.00598 -0.00150 -0.00747 2.63729 R13 2.65676 -0.00468 -0.00937 -0.00314 -0.01250 2.64426 R14 2.65410 -0.00401 -0.00972 -0.00026 -0.00997 2.64414 R15 2.84787 0.00864 0.02164 0.00435 0.02599 2.87386 R16 2.80893 0.01798 0.03636 0.01614 0.05251 2.86143 R17 2.32823 -0.01664 0.00896 -0.03649 -0.02754 2.30069 R18 2.44021 0.04725 0.05965 0.00914 0.06879 2.50900 A1 2.09667 0.00043 0.00125 0.00036 0.00160 2.09827 A2 2.09691 0.00034 0.00102 0.00003 0.00104 2.09796 A3 2.08960 -0.00077 -0.00227 -0.00037 -0.00266 2.08694 A4 2.09605 0.00003 -0.00010 0.00079 0.00069 2.09674 A5 2.09236 -0.00049 -0.00086 -0.00229 -0.00316 2.08919 A6 2.09477 0.00046 0.00096 0.00152 0.00247 2.09725 A7 2.09546 0.00022 0.00006 0.00178 0.00183 2.09728 A8 2.09196 -0.00041 -0.00117 -0.00133 -0.00251 2.08945 A9 2.09577 0.00019 0.00111 -0.00043 0.00068 2.09645 A10 2.07783 0.00188 0.00368 0.00891 0.01256 2.09039 A11 2.09667 -0.00152 -0.00352 -0.00638 -0.00994 2.08674 A12 2.10864 -0.00036 -0.00016 -0.00243 -0.00258 2.10606 A13 2.07904 0.00171 0.00364 0.00749 0.01110 2.09014 A14 2.09629 -0.00153 -0.00352 -0.00630 -0.00985 2.08644 A15 2.10783 -0.00018 -0.00012 -0.00113 -0.00123 2.10660 A16 2.06973 0.00066 0.00048 0.00288 0.00335 2.07308 A17 2.11132 0.00103 0.00320 0.00083 0.00395 2.11528 A18 2.10163 -0.00169 -0.00368 -0.00313 -0.00689 2.09474 A19 2.12194 0.00979 0.00240 0.05433 0.05662 2.17856 A20 2.02824 -0.01635 -0.03862 -0.02859 -0.06731 1.96093 A21 2.13295 0.00657 0.03622 -0.02550 0.01061 2.14357 A22 1.84356 0.00309 0.00538 0.03123 0.03630 1.87986 A23 1.92318 -0.00269 -0.00691 0.00000 -0.00693 1.91625 A24 1.90254 -0.00099 -0.00003 -0.00684 -0.00691 1.89563 A25 1.92635 0.00135 0.00378 0.00844 0.01242 1.93878 A26 1.91008 -0.00683 -0.01556 -0.04170 -0.05726 1.85282 A27 1.95470 0.00580 0.01262 0.00950 0.02225 1.97695 A28 2.03223 -0.02547 -0.04249 -0.14042 -0.18291 1.84932 D1 -0.00475 0.00008 0.00021 0.00404 0.00426 -0.00049 D2 3.13959 -0.00006 -0.00020 -0.00237 -0.00258 3.13701 D3 3.13523 0.00023 0.00057 0.01145 0.01207 -3.13588 D4 -0.00361 0.00009 0.00017 0.00505 0.00523 0.00162 D5 0.00260 -0.00003 -0.00003 -0.00165 -0.00169 0.00091 D6 3.14152 0.00013 0.00035 0.00554 0.00591 -3.13576 D7 -3.13738 -0.00018 -0.00040 -0.00907 -0.00950 3.13631 D8 0.00154 -0.00002 -0.00001 -0.00187 -0.00190 -0.00037 D9 -0.00683 0.00003 0.00010 0.00177 0.00194 -0.00489 D10 -3.13841 -0.00023 -0.00054 -0.00985 -0.01040 3.13438 D11 3.13202 0.00017 0.00050 0.00817 0.00876 3.14078 D12 0.00044 -0.00008 -0.00013 -0.00345 -0.00358 -0.00313 D13 0.00780 -0.00009 -0.00013 -0.00542 -0.00558 0.00222 D14 -3.14051 0.00010 0.00021 0.00421 0.00442 -3.13608 D15 -3.13112 -0.00024 -0.00051 -0.01261 -0.01315 3.13891 D16 0.00375 -0.00006 -0.00017 -0.00298 -0.00314 0.00061 D17 -3.12674 -0.00027 -0.00073 -0.01315 -0.01384 -3.14058 D18 -0.01909 -0.00009 -0.00073 0.00636 0.00574 -0.01334 D19 0.00472 0.00001 -0.00004 -0.00132 -0.00140 0.00332 D20 3.11238 0.00018 -0.00004 0.01819 0.01818 3.13056 D21 3.12799 0.00026 0.00057 0.01430 0.01482 -3.14038 D22 0.02014 0.00003 0.00043 -0.00517 -0.00474 0.01540 D23 -0.00682 0.00006 0.00020 0.00453 0.00475 -0.00207 D24 -3.11467 -0.00017 0.00006 -0.01495 -0.01481 -3.12948 D25 0.55642 -0.00088 -0.00050 -0.02858 -0.02912 0.52730 D26 2.58587 0.00209 0.00424 0.01455 0.01883 2.60470 D27 -1.56451 -0.00168 -0.00428 -0.02632 -0.03053 -1.59503 D28 -2.61972 -0.00065 -0.00041 -0.00860 -0.00910 -2.62882 D29 -0.59027 0.00232 0.00433 0.03453 0.03885 -0.55142 D30 1.54253 -0.00146 -0.00419 -0.00634 -0.01050 1.53203 D31 2.08041 -0.00005 -0.00013 0.00724 0.00710 2.08752 D32 0.07205 0.00053 0.00206 -0.00349 -0.00174 0.07031 D33 -2.07002 -0.00030 -0.00059 0.00878 0.00821 -2.06181 D34 -1.07131 0.00040 0.00043 0.03346 0.03408 -1.03723 D35 -3.07967 0.00098 0.00262 0.02274 0.02524 -3.05443 D36 1.06144 0.00015 -0.00003 0.03500 0.03519 1.09664 D37 -3.10159 -0.00046 -0.00049 -0.01993 -0.02012 -3.12171 D38 0.02980 0.00001 -0.00015 0.00698 0.00654 0.03634 Item Value Threshold Converged? Maximum Force 0.047250 0.002500 NO RMS Force 0.008734 0.001667 NO Maximum Displacement 0.261380 0.010000 NO RMS Displacement 0.041507 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487215 0.000000 3 H 2.486326 4.298613 0.000000 4 H 4.297307 2.471506 4.956362 0.000000 5 H 4.297083 4.955766 2.472598 4.292441 0.000000 6 H 5.888744 4.750514 5.488569 2.485811 3.702710 7 H 5.894020 5.497778 4.751914 3.716949 2.483205 8 H 6.843235 5.834636 6.444376 4.025003 4.867979 9 C 1.085148 2.156031 2.155345 3.400764 3.400354 10 C 2.156858 1.085272 3.398160 2.151174 3.870523 11 C 2.155693 3.397826 1.085222 3.871163 2.152185 12 C 3.403073 2.150104 3.870680 1.085684 3.393907 13 C 3.402554 3.869663 2.151026 3.393613 1.086110 14 C 3.895090 3.407127 3.408082 2.153066 2.153175 15 C 6.164301 5.427455 5.375243 3.473438 3.391985 16 C 5.415762 4.693569 4.680118 2.745917 2.721204 17 O 7.010455 6.538341 5.867333 4.681493 3.689309 18 O 6.156941 5.053127 5.847588 3.111230 4.282484 6 7 8 9 10 6 H 0.000000 7 H 1.768295 0.000000 8 H 3.504846 3.934864 0.000000 9 C 4.823650 4.829562 5.896255 0.000000 10 C 4.057914 4.559245 5.252274 1.396169 0.000000 11 C 4.550893 4.062074 5.638524 1.395085 2.412080 12 C 2.686007 3.394538 4.187114 2.418944 1.394693 13 C 3.382593 2.689329 4.661750 2.418226 2.784421 14 C 2.156711 2.167295 3.815670 2.809953 2.427761 15 C 2.135826 2.098327 1.845501 5.112885 4.619971 16 C 1.098665 1.091121 3.184319 4.330621 3.827919 17 O 3.108882 2.514580 2.255784 5.981549 5.673138 18 O 2.628171 3.250484 0.967756 5.169172 4.446658 11 12 13 14 15 11 C 0.000000 12 C 2.785486 0.000000 13 C 1.395592 2.408521 0.000000 14 C 2.428856 1.399283 1.399217 0.000000 15 C 4.586088 3.396400 3.349487 2.534788 0.000000 16 C 3.819101 2.544654 2.529774 1.520780 1.514206 17 O 5.245855 4.520687 3.971529 3.487831 1.217474 18 O 4.963550 3.291743 3.961082 2.959279 1.327706 16 17 18 16 C 0.000000 17 O 2.424965 0.000000 18 O 2.363219 2.235432 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.915519 -0.031078 -0.808354 2 1 0 2.780826 -2.120598 -0.078548 3 1 0 2.701860 2.135077 -0.679435 4 1 0 0.458347 -2.042405 0.763068 5 1 0 0.380249 2.207905 0.168246 6 1 0 -1.346560 -0.654390 1.760558 7 1 0 -1.376518 1.098284 1.527959 8 1 0 -2.815997 -1.117917 -1.387432 9 6 0 2.895052 0.001716 -0.440773 10 6 0 2.257758 -1.170898 -0.030749 11 6 0 2.214032 1.217102 -0.367900 12 6 0 0.948055 -1.126567 0.446622 13 6 0 0.904071 1.258145 0.111678 14 6 0 0.257696 0.088032 0.525011 15 6 0 -2.204581 0.024853 -0.073613 16 6 0 -1.175446 0.148351 1.030221 17 8 0 -3.021027 0.880760 -0.361852 18 8 0 -2.138666 -1.145670 -0.696777 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0640779 0.8149064 0.7199614 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8649330815 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.128972473 A.U. after 13 cycles Convg = 0.6574D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021932543 RMS 0.002748160 Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.76D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00978 0.01456 0.01523 0.01900 0.01943 Eigenvalues --- 0.01955 0.01984 0.01996 0.02001 0.02003 Eigenvalues --- 0.02009 0.02074 0.03970 0.05297 0.06727 Eigenvalues --- 0.10308 0.13501 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16508 0.21996 0.22001 Eigenvalues --- 0.22029 0.23453 0.24304 0.25006 0.26348 Eigenvalues --- 0.34197 0.34305 0.34502 0.36983 0.40112 Eigenvalues --- 0.40302 0.43450 0.43698 0.43741 0.43843 Eigenvalues --- 0.43929 0.44066 0.44494 0.44557 0.44712 Eigenvalues --- 0.65496 0.84325 0.991171000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.93178 0.20008 -0.13186 Cosine: 0.990 > 0.840 Length: 0.807 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00903781 RMS(Int)= 0.00008072 Iteration 2 RMS(Cart)= 0.00010916 RMS(Int)= 0.00003943 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003943 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05063 0.00106 0.00802 -0.00331 0.00471 2.05534 R2 2.05087 0.00108 0.00778 -0.00303 0.00475 2.05562 R3 2.05077 0.00110 0.00780 -0.00299 0.00481 2.05559 R4 2.05165 0.00102 0.00768 -0.00308 0.00460 2.05625 R5 2.05245 0.00102 0.00771 -0.00307 0.00464 2.05709 R6 2.07618 -0.00115 0.00095 -0.00406 -0.00310 2.07307 R7 2.06192 0.00084 -0.00047 0.00262 0.00214 2.06406 R8 1.82879 0.00827 0.01213 0.00204 0.01417 1.84297 R9 2.63838 0.00027 -0.00134 0.00141 0.00008 2.63845 R10 2.63633 0.00062 -0.00142 0.00215 0.00073 2.63706 R11 2.63559 0.00030 -0.00106 0.00113 0.00006 2.63565 R12 2.63729 0.00010 -0.00108 0.00079 -0.00029 2.63699 R13 2.64426 0.00060 -0.00164 0.00213 0.00049 2.64475 R14 2.64414 0.00101 -0.00191 0.00350 0.00159 2.64573 R15 2.87386 -0.00086 0.00398 -0.00490 -0.00091 2.87294 R16 2.86143 0.00393 0.00609 0.00667 0.01276 2.87420 R17 2.30069 -0.00659 0.00426 -0.01287 -0.00861 2.29208 R18 2.50900 0.02193 0.01117 0.01700 0.02818 2.53718 A1 2.09827 -0.00016 0.00022 -0.00081 -0.00058 2.09768 A2 2.09796 -0.00008 0.00020 -0.00035 -0.00015 2.09780 A3 2.08694 0.00024 -0.00042 0.00118 0.00075 2.08769 A4 2.09674 -0.00003 -0.00007 0.00006 -0.00001 2.09673 A5 2.08919 -0.00001 -0.00001 -0.00013 -0.00014 2.08905 A6 2.09725 0.00003 0.00009 0.00007 0.00015 2.09740 A7 2.09728 0.00002 -0.00011 0.00032 0.00021 2.09750 A8 2.08945 0.00002 -0.00014 0.00015 0.00001 2.08946 A9 2.09645 -0.00004 0.00025 -0.00046 -0.00022 2.09623 A10 2.09039 0.00024 0.00012 0.00164 0.00176 2.09214 A11 2.08674 -0.00001 -0.00026 -0.00045 -0.00071 2.08603 A12 2.10606 -0.00022 0.00013 -0.00118 -0.00105 2.10501 A13 2.09014 0.00024 0.00021 0.00141 0.00162 2.09177 A14 2.08644 -0.00000 -0.00027 -0.00044 -0.00071 2.08573 A15 2.10660 -0.00024 0.00005 -0.00097 -0.00091 2.10568 A16 2.07308 0.00023 -0.00010 0.00137 0.00127 2.07435 A17 2.11528 -0.00058 0.00058 -0.00269 -0.00211 2.11317 A18 2.09474 0.00035 -0.00051 0.00134 0.00083 2.09557 A19 2.17856 0.00028 -0.00322 0.00887 0.00552 2.18408 A20 1.96093 0.00066 -0.00568 0.00499 -0.00081 1.96012 A21 2.14357 -0.00093 0.00891 -0.01344 -0.00465 2.13892 A22 1.87986 0.00033 -0.00104 0.00830 0.00726 1.88712 A23 1.91625 0.00081 -0.00137 0.00391 0.00251 1.91876 A24 1.89563 -0.00117 0.00046 -0.01283 -0.01237 1.88325 A25 1.93878 -0.00069 0.00016 -0.00270 -0.00246 1.93632 A26 1.85282 0.00113 -0.00023 0.00719 0.00696 1.85979 A27 1.97695 -0.00040 0.00184 -0.00347 -0.00162 1.97533 A28 1.84932 0.00258 0.00118 0.00341 0.00458 1.85390 D1 -0.00049 0.00000 -0.00024 0.00048 0.00024 -0.00025 D2 3.13701 0.00004 0.00012 0.00164 0.00176 3.13877 D3 -3.13588 -0.00007 -0.00067 -0.00237 -0.00305 -3.13893 D4 0.00162 -0.00004 -0.00031 -0.00122 -0.00153 0.00009 D5 0.00091 -0.00001 0.00011 -0.00047 -0.00036 0.00055 D6 -3.13576 -0.00005 -0.00031 -0.00195 -0.00226 -3.13801 D7 3.13631 0.00007 0.00054 0.00238 0.00292 3.13923 D8 -0.00037 0.00002 0.00013 0.00091 0.00103 0.00067 D9 -0.00489 -0.00004 -0.00011 -0.00193 -0.00203 -0.00692 D10 3.13438 0.00007 0.00057 0.00234 0.00290 3.13728 D11 3.14078 -0.00007 -0.00046 -0.00308 -0.00354 3.13724 D12 -0.00313 0.00004 0.00021 0.00118 0.00139 -0.00174 D13 0.00222 -0.00001 0.00035 -0.00119 -0.00085 0.00137 D14 -3.13608 -0.00005 -0.00025 -0.00202 -0.00227 -3.13835 D15 3.13891 0.00003 0.00076 0.00028 0.00104 3.13995 D16 0.00061 -0.00001 0.00017 -0.00055 -0.00038 0.00023 D17 -3.14058 0.00009 0.00075 0.00345 0.00419 -3.13639 D18 -0.01334 0.00007 -0.00059 0.00464 0.00406 -0.00928 D19 0.00332 -0.00002 0.00008 -0.00081 -0.00073 0.00260 D20 3.13056 -0.00004 -0.00125 0.00039 -0.00086 3.12971 D21 -3.14038 -0.00004 -0.00086 -0.00034 -0.00120 -3.14157 D22 0.01540 -0.00000 0.00044 -0.00149 -0.00104 0.01435 D23 -0.00207 0.00000 -0.00027 0.00049 0.00022 -0.00184 D24 -3.12948 0.00004 0.00103 -0.00065 0.00038 -3.12910 D25 0.52730 -0.00057 0.00185 -0.01169 -0.00984 0.51746 D26 2.60470 -0.00007 -0.00016 -0.00058 -0.00076 2.60394 D27 -1.59503 0.00063 0.00094 0.00437 0.00534 -1.58969 D28 -2.62882 -0.00060 0.00051 -0.01047 -0.00997 -2.63879 D29 -0.55142 -0.00010 -0.00150 0.00064 -0.00088 -0.55231 D30 1.53203 0.00060 -0.00040 0.00558 0.00521 1.53724 D31 2.08752 0.00070 -0.00052 0.03185 0.03136 2.11888 D32 0.07031 0.00030 0.00067 0.02474 0.02541 0.09572 D33 -2.06181 0.00062 -0.00072 0.02527 0.02467 -2.03714 D34 -1.03723 -0.00000 -0.00221 0.00411 0.00183 -1.03540 D35 -3.05443 -0.00039 -0.00103 -0.00301 -0.00413 -3.05855 D36 1.09664 -0.00008 -0.00241 -0.00247 -0.00487 1.09177 D37 -3.12171 0.00010 0.00124 0.00713 0.00821 -3.11350 D38 0.03634 -0.00060 -0.00048 -0.02022 -0.02055 0.01579 Item Value Threshold Converged? Maximum Force 0.021933 0.002500 NO RMS Force 0.002748 0.001667 NO Maximum Displacement 0.027206 0.010000 NO RMS Displacement 0.009082 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.489212 0.000000 3 H 2.489300 4.303622 0.000000 4 H 4.302302 2.475527 4.962692 0.000000 5 H 4.302338 4.961724 2.476464 4.297073 0.000000 6 H 5.890713 4.749978 5.493621 2.480295 3.706771 7 H 5.894561 5.498345 4.753336 3.715720 2.482449 8 H 6.841166 5.824417 6.455920 4.018040 4.890575 9 C 1.087638 2.158144 2.157933 3.403859 3.403411 10 C 2.158603 1.087785 3.401343 2.154293 3.873959 11 C 2.158011 3.400947 1.087770 3.874940 2.155066 12 C 3.405318 2.152126 3.874576 1.088121 3.397468 13 C 3.404875 3.873163 2.152998 3.397246 1.088563 14 C 3.896696 3.409182 3.410691 2.154870 2.155521 15 C 6.166811 5.425851 5.382497 3.467552 3.400595 16 C 5.416894 4.693904 4.682948 2.743546 2.722930 17 O 6.996088 6.524001 5.857750 4.669809 3.685542 18 O 6.154063 5.041643 5.856503 3.098514 4.299558 6 7 8 9 10 6 H 0.000000 7 H 1.772558 0.000000 8 H 3.515478 3.967294 0.000000 9 C 4.823020 4.827382 5.895989 0.000000 10 C 4.055964 4.557270 5.247662 1.396209 0.000000 11 C 4.552539 4.060803 5.647232 1.395470 2.412974 12 C 2.683126 3.392824 4.188185 2.419115 1.394727 13 C 3.385227 2.688432 4.678237 2.418276 2.785398 14 C 2.156882 2.165966 3.829712 2.809062 2.427292 15 C 2.131335 2.110265 1.866887 5.113838 4.618557 16 C 1.097024 1.092256 3.208997 4.329259 3.826227 17 O 3.112421 2.532811 2.269330 5.966712 5.658504 18 O 2.629829 3.273419 0.975257 5.166714 4.439342 11 12 13 14 15 11 C 0.000000 12 C 2.786828 0.000000 13 C 1.395437 2.410375 0.000000 14 C 2.428823 1.399542 1.400060 0.000000 15 C 4.590520 3.395342 3.356196 2.538671 0.000000 16 C 3.819140 2.542942 2.530676 1.520297 1.520960 17 O 5.234390 4.509895 3.964565 3.481609 1.212916 18 O 4.969033 3.287748 3.972762 2.967696 1.342617 16 17 18 16 C 0.000000 17 O 2.430646 0.000000 18 O 2.380363 2.241917 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.911594 0.044758 -0.818218 2 1 0 -2.769257 2.129612 -0.080230 3 1 0 -2.707144 -2.130025 -0.690805 4 1 0 -0.446014 2.039167 0.769826 5 1 0 -0.385492 -2.214961 0.166860 6 1 0 1.349068 0.645520 1.763452 7 1 0 1.366802 -1.112379 1.536653 8 1 0 2.817574 1.135488 -1.392813 9 6 0 -2.890950 0.005901 -0.444411 10 6 0 -2.249956 1.175093 -0.030268 11 6 0 -2.215723 -1.213220 -0.372657 12 6 0 -0.942312 1.124400 0.452187 13 6 0 -0.907768 -1.261492 0.111253 14 6 0 -0.258046 -0.094004 0.529583 15 6 0 2.208788 -0.028800 -0.066510 16 6 0 1.172751 -0.159473 1.039325 17 8 0 3.008406 -0.885693 -0.378778 18 8 0 2.139763 1.157241 -0.691940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0389624 0.8164130 0.7209651 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.3725234627 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.129594529 A.U. after 16 cycles Convg = 0.5787D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009505375 RMS 0.001106120 Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 6.96D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00978 0.01398 0.01523 0.01900 0.01943 Eigenvalues --- 0.01955 0.01984 0.01996 0.02001 0.02003 Eigenvalues --- 0.02009 0.02351 0.03966 0.05385 0.06708 Eigenvalues --- 0.10280 0.13559 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16648 0.21999 0.22002 Eigenvalues --- 0.22108 0.23145 0.23579 0.25008 0.26808 Eigenvalues --- 0.34240 0.34309 0.34542 0.38072 0.40104 Eigenvalues --- 0.40316 0.43498 0.43739 0.43821 0.43926 Eigenvalues --- 0.44009 0.44065 0.44508 0.44706 0.45441 Eigenvalues --- 0.54573 0.82126 0.984601000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.09951 -0.07581 0.00846 -0.03216 Cosine: 0.997 > 0.710 Length: 0.790 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01258865 RMS(Int)= 0.00017549 Iteration 2 RMS(Cart)= 0.00026549 RMS(Int)= 0.00004290 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05534 -0.00065 0.00401 -0.00351 0.00050 2.05584 R2 2.05562 -0.00063 0.00394 -0.00341 0.00053 2.05614 R3 2.05559 -0.00065 0.00396 -0.00344 0.00052 2.05611 R4 2.05625 -0.00071 0.00389 -0.00359 0.00030 2.05655 R5 2.05709 -0.00066 0.00392 -0.00348 0.00044 2.05752 R6 2.07307 -0.00015 -0.00001 -0.00108 -0.00110 2.07198 R7 2.06406 -0.00007 0.00001 0.00016 0.00017 2.06423 R8 1.84297 0.00056 0.00634 -0.00088 0.00547 1.84843 R9 2.63845 0.00007 -0.00058 0.00056 -0.00003 2.63842 R10 2.63706 0.00022 -0.00060 0.00102 0.00042 2.63748 R11 2.63565 0.00022 -0.00057 0.00088 0.00031 2.63596 R12 2.63699 0.00011 -0.00059 0.00058 -0.00001 2.63698 R13 2.64475 0.00037 -0.00086 0.00155 0.00070 2.64545 R14 2.64573 0.00025 -0.00071 0.00139 0.00068 2.64641 R15 2.87294 -0.00077 0.00193 -0.00389 -0.00197 2.87098 R16 2.87420 0.00002 0.00487 -0.00076 0.00411 2.87831 R17 2.29208 -0.00182 -0.00093 -0.00370 -0.00463 2.28745 R18 2.53718 0.00951 0.00830 0.01104 0.01934 2.55652 A1 2.09768 -0.00004 0.00006 -0.00031 -0.00025 2.09744 A2 2.09780 -0.00003 0.00008 -0.00019 -0.00011 2.09769 A3 2.08769 0.00007 -0.00014 0.00049 0.00036 2.08805 A4 2.09673 -0.00003 0.00001 -0.00024 -0.00023 2.09650 A5 2.08905 0.00006 -0.00014 0.00045 0.00030 2.08936 A6 2.09740 -0.00003 0.00014 -0.00021 -0.00007 2.09733 A7 2.09750 -0.00005 0.00007 -0.00029 -0.00022 2.09728 A8 2.08946 0.00003 -0.00013 0.00035 0.00022 2.08967 A9 2.09623 0.00002 0.00007 -0.00006 0.00000 2.09623 A10 2.09214 0.00001 0.00071 -0.00003 0.00068 2.09282 A11 2.08603 -0.00000 -0.00053 0.00013 -0.00041 2.08562 A12 2.10501 -0.00001 -0.00018 -0.00010 -0.00027 2.10474 A13 2.09177 0.00002 0.00066 0.00003 0.00069 2.09245 A14 2.08573 -0.00000 -0.00053 0.00015 -0.00038 2.08535 A15 2.10568 -0.00002 -0.00013 -0.00018 -0.00030 2.10538 A16 2.07435 -0.00003 0.00024 0.00005 0.00029 2.07464 A17 2.11317 -0.00004 0.00009 -0.00066 -0.00057 2.11260 A18 2.09557 0.00007 -0.00032 0.00062 0.00030 2.09587 A19 2.18408 0.00043 0.00205 0.00279 0.00461 2.18869 A20 1.96012 -0.00140 -0.00418 -0.00333 -0.00773 1.95239 A21 2.13892 0.00097 0.00214 0.00099 0.00291 2.14182 A22 1.88712 -0.00006 0.00193 0.00137 0.00328 1.89040 A23 1.91876 0.00031 -0.00036 0.00299 0.00262 1.92138 A24 1.88325 0.00020 -0.00140 -0.00043 -0.00183 1.88143 A25 1.93632 0.00016 0.00029 -0.00044 -0.00013 1.93619 A26 1.85979 0.00018 -0.00167 0.00186 0.00018 1.85997 A27 1.97533 -0.00078 0.00119 -0.00515 -0.00396 1.97138 A28 1.85390 0.00002 -0.00664 0.00340 -0.00323 1.85067 D1 -0.00025 -0.00000 0.00014 -0.00020 -0.00006 -0.00031 D2 3.13877 -0.00001 0.00010 -0.00016 -0.00005 3.13871 D3 -3.13893 0.00001 0.00002 -0.00020 -0.00017 -3.13910 D4 0.00009 0.00000 -0.00002 -0.00015 -0.00017 -0.00008 D5 0.00055 0.00001 -0.00008 0.00035 0.00027 0.00082 D6 -3.13801 0.00001 -0.00006 0.00014 0.00008 -3.13794 D7 3.13923 -0.00000 0.00004 0.00035 0.00039 3.13962 D8 0.00067 0.00000 0.00006 0.00013 0.00019 0.00086 D9 -0.00692 -0.00002 -0.00015 -0.00111 -0.00126 -0.00819 D10 3.13728 -0.00001 0.00001 -0.00016 -0.00015 3.13713 D11 3.13724 -0.00001 -0.00011 -0.00116 -0.00127 3.13597 D12 -0.00174 -0.00001 0.00005 -0.00020 -0.00015 -0.00190 D13 0.00137 0.00001 -0.00022 0.00027 0.00004 0.00142 D14 -3.13835 0.00001 -0.00011 0.00002 -0.00008 -3.13844 D15 3.13995 0.00000 -0.00024 0.00048 0.00024 3.14019 D16 0.00023 0.00000 -0.00012 0.00024 0.00011 0.00034 D17 -3.13639 0.00002 0.00004 0.00151 0.00156 -3.13483 D18 -0.00928 0.00002 0.00049 0.00192 0.00242 -0.00686 D19 0.00260 0.00001 -0.00011 0.00056 0.00045 0.00305 D20 3.12971 0.00002 0.00034 0.00097 0.00132 3.13102 D21 -3.14157 -0.00001 0.00027 -0.00082 -0.00056 3.14105 D22 0.01435 -0.00001 -0.00019 -0.00122 -0.00141 0.01295 D23 -0.00184 -0.00001 0.00015 -0.00058 -0.00043 -0.00227 D24 -3.12910 -0.00001 -0.00031 -0.00097 -0.00128 -3.13038 D25 0.51746 -0.00010 -0.00170 -0.00329 -0.00500 0.51246 D26 2.60394 0.00013 0.00065 0.00006 0.00070 2.60465 D27 -1.58969 -0.00006 -0.00047 -0.00139 -0.00185 -1.59154 D28 -2.63879 -0.00010 -0.00123 -0.00288 -0.00412 -2.64291 D29 -0.55231 0.00013 0.00111 0.00047 0.00158 -0.55073 D30 1.53724 -0.00006 -0.00000 -0.00098 -0.00098 1.53627 D31 2.11888 -0.00016 0.00328 -0.00199 0.00129 2.12017 D32 0.09572 -0.00029 0.00262 -0.00431 -0.00171 0.09401 D33 -2.03714 -0.00013 0.00261 -0.00185 0.00077 -2.03637 D34 -1.03540 0.00067 0.00102 0.03817 0.03920 -0.99620 D35 -3.05855 0.00055 0.00036 0.03586 0.03620 -3.02236 D36 1.09177 0.00070 0.00035 0.03832 0.03868 1.13045 D37 -3.11350 -0.00049 0.00031 -0.02235 -0.02203 -3.13552 D38 0.01579 0.00032 -0.00190 0.01663 0.01472 0.03051 Item Value Threshold Converged? Maximum Force 0.009505 0.002500 NO RMS Force 0.001106 0.001667 YES Maximum Displacement 0.070471 0.010000 NO RMS Displacement 0.012669 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.489023 0.000000 3 H 2.489486 4.304102 0.000000 4 H 4.303022 2.476836 4.963650 0.000000 5 H 4.303271 4.962886 2.477561 4.297656 0.000000 6 H 5.891417 4.750500 5.495354 2.479220 3.708142 7 H 5.893553 5.498052 4.752812 3.715140 2.481421 8 H 6.872451 5.838201 6.495911 4.013218 4.923942 9 C 1.087904 2.158222 2.158230 3.404346 3.404098 10 C 2.158660 1.088065 3.401857 2.154985 3.874839 11 C 2.158366 3.401496 1.088047 3.875620 2.155671 12 C 3.405576 2.152689 3.875377 1.088282 3.398303 13 C 3.405250 3.874094 2.153353 3.398002 1.088794 14 C 3.896887 3.409900 3.411217 2.155085 2.155798 15 C 6.163360 5.423799 5.379250 3.465458 3.397459 16 C 5.416061 4.693441 4.682886 2.742223 2.722694 17 O 6.991300 6.519693 5.854569 4.665657 3.683813 18 O 6.177897 5.051307 5.887710 3.091320 4.326379 6 7 8 9 10 6 H 0.000000 7 H 1.774263 0.000000 8 H 3.499704 3.975486 0.000000 9 C 4.823479 4.826148 5.925209 0.000000 10 C 4.056214 4.556467 5.266170 1.396194 0.000000 11 C 4.553615 4.059695 5.682146 1.395693 2.413404 12 C 2.683020 3.392211 4.198938 2.419192 1.394889 13 C 3.386609 2.687481 4.709484 2.418466 2.786046 14 C 2.157435 2.165024 3.847902 2.808988 2.427564 15 C 2.131443 2.112356 1.875649 5.110251 4.615787 16 C 1.096442 1.092345 3.215114 4.328160 3.825285 17 O 3.112900 2.538387 2.278843 5.962008 5.654064 18 O 2.611682 3.278911 0.978149 5.189357 4.453281 11 12 13 14 15 11 C 0.000000 12 C 2.787349 0.000000 13 C 1.395431 2.411206 0.000000 14 C 2.428919 1.399910 1.400418 0.000000 15 C 4.586957 3.393145 3.353146 2.536300 0.000000 16 C 3.818437 2.541929 2.530286 1.519257 1.523135 17 O 5.230579 4.506303 3.961924 3.479146 1.210465 18 O 4.996659 3.295379 3.998324 2.982828 1.352854 16 17 18 16 C 0.000000 17 O 2.433381 0.000000 18 O 2.384295 2.250701 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.913848 0.053208 -0.817690 2 1 0 -2.763344 2.136149 -0.087670 3 1 0 -2.717744 -2.126070 -0.684919 4 1 0 -0.438118 2.039627 0.760106 5 1 0 -0.394690 -2.217305 0.171472 6 1 0 1.352750 0.643939 1.755787 7 1 0 1.360495 -1.116812 1.537375 8 1 0 2.847586 1.153929 -1.367240 9 6 0 -2.892780 0.011580 -0.444564 10 6 0 -2.247172 1.179771 -0.034833 11 6 0 -2.222193 -1.210165 -0.369653 12 6 0 -0.939180 1.125776 0.446786 13 6 0 -0.914042 -1.262128 0.113323 14 6 0 -0.259599 -0.095440 0.527709 15 6 0 2.203730 -0.042287 -0.073960 16 6 0 1.169803 -0.164290 1.037817 17 8 0 2.999067 -0.898684 -0.388997 18 8 0 2.160371 1.170737 -0.671375 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0295393 0.8161319 0.7190597 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.9823096577 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.129731192 A.U. after 12 cycles Convg = 0.4401D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002162558 RMS 0.000452405 Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.38D-01 RLast= 7.55D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00978 0.01210 0.01524 0.01901 0.01944 Eigenvalues --- 0.01956 0.01984 0.01996 0.02001 0.02004 Eigenvalues --- 0.02010 0.03512 0.03992 0.05436 0.06702 Eigenvalues --- 0.10213 0.13462 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16493 0.21583 0.22000 Eigenvalues --- 0.22003 0.22116 0.23504 0.25002 0.27138 Eigenvalues --- 0.34149 0.34276 0.34548 0.39230 0.40086 Eigenvalues --- 0.40328 0.43477 0.43697 0.43748 0.43821 Eigenvalues --- 0.43927 0.44067 0.44514 0.44597 0.45110 Eigenvalues --- 0.48976 0.79770 0.984271000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.79588 0.48326 -0.25908 -0.03500 0.01493 Cosine: 0.919 > 0.500 Length: 0.855 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00694648 RMS(Int)= 0.00007305 Iteration 2 RMS(Cart)= 0.00008311 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05584 -0.00083 0.00079 -0.00201 -0.00122 2.05462 R2 2.05614 -0.00083 0.00082 -0.00203 -0.00121 2.05493 R3 2.05611 -0.00084 0.00084 -0.00207 -0.00123 2.05488 R4 2.05655 -0.00084 0.00083 -0.00216 -0.00132 2.05523 R5 2.05752 -0.00082 0.00081 -0.00205 -0.00123 2.05629 R6 2.07198 -0.00006 -0.00073 0.00027 -0.00046 2.07151 R7 2.06423 -0.00008 0.00059 -0.00075 -0.00016 2.06408 R8 1.84843 -0.00213 0.00207 -0.00238 -0.00031 1.84812 R9 2.63842 0.00001 0.00010 -0.00010 -0.00000 2.63842 R10 2.63748 0.00001 0.00018 -0.00004 0.00014 2.63762 R11 2.63596 0.00008 -0.00002 0.00026 0.00024 2.63620 R12 2.63698 0.00005 -0.00005 0.00012 0.00008 2.63706 R13 2.64545 0.00009 0.00003 0.00035 0.00038 2.64582 R14 2.64641 0.00002 0.00040 -0.00018 0.00022 2.64663 R15 2.87098 -0.00009 0.00002 -0.00083 -0.00082 2.87016 R16 2.87831 -0.00107 0.00268 -0.00342 -0.00073 2.87757 R17 2.28745 -0.00009 -0.00228 0.00073 -0.00155 2.28589 R18 2.55652 0.00216 0.00350 0.00473 0.00823 2.56476 A1 2.09744 0.00003 -0.00012 0.00015 0.00004 2.09747 A2 2.09769 -0.00000 -0.00003 -0.00002 -0.00005 2.09764 A3 2.08805 -0.00002 0.00015 -0.00014 0.00002 2.08807 A4 2.09650 -0.00001 0.00006 -0.00022 -0.00016 2.09634 A5 2.08936 0.00002 -0.00014 0.00035 0.00022 2.08957 A6 2.09733 -0.00001 0.00008 -0.00013 -0.00005 2.09727 A7 2.09728 -0.00003 0.00014 -0.00037 -0.00023 2.09705 A8 2.08967 0.00002 -0.00006 0.00025 0.00020 2.08987 A9 2.09623 0.00001 -0.00008 0.00011 0.00003 2.09627 A10 2.09282 -0.00006 0.00049 -0.00049 -0.00000 2.09282 A11 2.08562 -0.00001 -0.00021 0.00006 -0.00015 2.08547 A12 2.10474 0.00007 -0.00028 0.00044 0.00015 2.10489 A13 2.09245 -0.00008 0.00043 -0.00051 -0.00008 2.09237 A14 2.08535 0.00001 -0.00021 0.00015 -0.00006 2.08529 A15 2.10538 0.00008 -0.00021 0.00035 0.00014 2.10552 A16 2.07464 -0.00012 0.00035 -0.00064 -0.00029 2.07435 A17 2.11260 0.00002 -0.00049 0.00040 -0.00009 2.11251 A18 2.09587 0.00010 0.00014 0.00022 0.00036 2.09623 A19 2.18869 0.00061 0.00166 0.00178 0.00345 2.19213 A20 1.95239 -0.00055 0.00116 -0.00566 -0.00449 1.94790 A21 2.14182 -0.00004 -0.00277 0.00410 0.00133 2.14315 A22 1.89040 -0.00002 0.00192 -0.00085 0.00108 1.89148 A23 1.92138 0.00013 0.00023 0.00134 0.00155 1.92293 A24 1.88143 -0.00009 -0.00322 0.00214 -0.00108 1.88035 A25 1.93619 0.00002 -0.00052 0.00075 0.00022 1.93641 A26 1.85997 0.00003 0.00123 -0.00135 -0.00012 1.85985 A27 1.97138 -0.00007 0.00042 -0.00204 -0.00163 1.96975 A28 1.85067 0.00008 -0.00045 -0.00070 -0.00115 1.84952 D1 -0.00031 -0.00001 0.00016 -0.00037 -0.00021 -0.00051 D2 3.13871 -0.00001 0.00046 -0.00093 -0.00047 3.13824 D3 -3.13910 0.00000 -0.00059 0.00074 0.00015 -3.13895 D4 -0.00008 -0.00000 -0.00029 0.00018 -0.00012 -0.00020 D5 0.00082 0.00000 -0.00019 0.00043 0.00024 0.00106 D6 -3.13794 0.00001 -0.00054 0.00112 0.00058 -3.13735 D7 3.13962 -0.00001 0.00056 -0.00067 -0.00011 3.13950 D8 0.00086 0.00000 0.00021 0.00002 0.00023 0.00109 D9 -0.00819 -0.00000 -0.00027 -0.00031 -0.00059 -0.00877 D10 3.13713 -0.00001 0.00065 -0.00103 -0.00038 3.13676 D11 3.13597 0.00000 -0.00057 0.00024 -0.00033 3.13565 D12 -0.00190 0.00000 0.00035 -0.00047 -0.00011 -0.00201 D13 0.00142 0.00001 -0.00035 0.00067 0.00031 0.00173 D14 -3.13844 0.00000 -0.00053 0.00076 0.00023 -3.13821 D15 3.14019 -0.00000 -0.00001 -0.00002 -0.00003 3.14016 D16 0.00034 -0.00001 -0.00019 0.00007 -0.00011 0.00022 D17 -3.13483 -0.00000 0.00060 -0.00016 0.00044 -3.13440 D18 -0.00686 -0.00003 0.00078 -0.00160 -0.00083 -0.00769 D19 0.00305 -0.00000 -0.00032 0.00055 0.00023 0.00328 D20 3.13102 -0.00003 -0.00014 -0.00090 -0.00104 3.12998 D21 3.14105 0.00000 0.00006 -0.00026 -0.00020 3.14085 D22 0.01295 0.00003 -0.00011 0.00117 0.00106 0.01401 D23 -0.00227 0.00000 0.00024 -0.00035 -0.00011 -0.00239 D24 -3.13038 0.00004 0.00007 0.00108 0.00114 -3.12924 D25 0.51246 -0.00003 -0.00230 0.00137 -0.00093 0.51153 D26 2.60465 0.00004 -0.00010 0.00167 0.00157 2.60622 D27 -1.59154 0.00005 0.00139 -0.00093 0.00046 -1.59108 D28 -2.64291 -0.00006 -0.00211 -0.00010 -0.00221 -2.64513 D29 -0.55073 0.00001 0.00008 0.00020 0.00028 -0.55044 D30 1.53627 0.00001 0.00157 -0.00240 -0.00083 1.53544 D31 2.12017 0.00069 0.00864 0.01999 0.02861 2.14878 D32 0.09401 0.00074 0.00734 0.02060 0.02795 0.12197 D33 -2.03637 0.00074 0.00691 0.02186 0.02877 -2.00760 D34 -0.99620 -0.00040 -0.00682 0.01017 0.00334 -0.99286 D35 -3.02236 -0.00035 -0.00811 0.01078 0.00268 -3.01968 D36 1.13045 -0.00035 -0.00855 0.01204 0.00349 1.13394 D37 -3.13552 0.00058 0.00640 0.00549 0.01189 -3.12363 D38 0.03051 -0.00049 -0.00861 -0.00399 -0.01259 0.01791 Item Value Threshold Converged? Maximum Force 0.002163 0.002500 YES RMS Force 0.000452 0.001667 YES Maximum Displacement 0.038240 0.010000 NO RMS Displacement 0.006974 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488257 0.000000 3 H 2.488644 4.302834 0.000000 4 H 4.301977 2.476498 4.962352 0.000000 5 H 4.302176 4.961744 2.477060 4.296592 0.000000 6 H 5.892162 4.751353 5.496139 2.479692 3.708769 7 H 5.893383 5.497995 4.752908 3.714903 2.481579 8 H 6.857224 5.822655 6.485316 4.002305 4.920041 9 C 1.087259 2.157591 2.157616 3.403761 3.403572 10 C 2.158147 1.087423 3.401224 2.154518 3.874338 11 C 2.157865 3.400909 1.087396 3.874971 2.155115 12 C 3.405078 2.152404 3.874780 1.087581 3.397797 13 C 3.404737 3.873605 2.152970 3.397403 1.088140 14 C 3.896588 3.409746 3.410897 2.154593 2.155329 15 C 6.159681 5.420769 5.376149 3.463491 3.395871 16 C 5.415323 4.692871 4.682466 2.741636 2.722683 17 O 6.969301 6.505010 5.831167 4.660358 3.666450 18 O 6.172464 5.043305 5.886036 3.082987 4.327979 6 7 8 9 10 6 H 0.000000 7 H 1.774687 0.000000 8 H 3.497878 3.977302 0.000000 9 C 4.824822 4.826611 5.911500 0.000000 10 C 4.057456 4.556899 5.252041 1.396193 0.000000 11 C 4.554871 4.060074 5.671327 1.395766 2.413478 12 C 2.683892 3.392356 4.187497 2.419264 1.395016 13 C 3.387607 2.687641 4.702210 2.418587 2.786199 14 C 2.157993 2.164734 3.840746 2.809335 2.427953 15 C 2.130118 2.111867 1.878520 5.107254 4.613060 16 C 1.096197 1.092262 3.214534 4.328066 3.825166 17 O 3.120505 2.542052 2.282793 5.942020 5.638647 18 O 2.606865 3.279906 0.977984 5.184663 4.446722 11 12 13 14 15 11 C 0.000000 12 C 2.787402 0.000000 13 C 1.395470 2.411273 0.000000 14 C 2.429154 1.400110 1.400536 0.000000 15 C 4.584142 3.390859 3.350928 2.534246 0.000000 16 C 3.818385 2.541656 2.530269 1.518824 1.522747 17 O 5.209308 4.495701 3.943991 3.467815 1.209642 18 O 4.994389 3.288944 3.997660 2.980231 1.357210 16 17 18 16 C 0.000000 17 O 2.434443 0.000000 18 O 2.383862 2.254692 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.908357 0.051236 -0.821685 2 1 0 -2.759024 2.135814 -0.097121 3 1 0 -2.713564 -2.127197 -0.679400 4 1 0 -0.435655 2.041562 0.755003 5 1 0 -0.392704 -2.216392 0.181693 6 1 0 1.355570 0.650079 1.757081 7 1 0 1.361957 -1.111921 1.545343 8 1 0 2.837182 1.154589 -1.371089 9 6 0 -2.888503 0.010721 -0.447001 10 6 0 -2.243342 1.180143 -0.040089 11 6 0 -2.218392 -1.211018 -0.366588 12 6 0 -0.936213 1.127353 0.444368 13 6 0 -0.911236 -1.261780 0.119316 14 6 0 -0.257027 -0.093911 0.531134 15 6 0 2.204495 -0.043051 -0.069473 16 6 0 1.171382 -0.160952 1.042972 17 8 0 2.981949 -0.907677 -0.402974 18 8 0 2.159002 1.174827 -0.666734 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0161193 0.8192601 0.7212839 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.1142375255 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.129787425 A.U. after 11 cycles Convg = 0.7410D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002000523 RMS 0.000293637 Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.18D-01 RLast= 5.38D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00830 0.00980 0.01523 0.01901 0.01944 Eigenvalues --- 0.01957 0.01984 0.01996 0.02001 0.02004 Eigenvalues --- 0.02010 0.03986 0.04674 0.05596 0.06804 Eigenvalues --- 0.10398 0.13693 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16698 0.21488 0.22000 Eigenvalues --- 0.22002 0.23345 0.23629 0.25032 0.29117 Eigenvalues --- 0.34054 0.34344 0.34564 0.38286 0.40142 Eigenvalues --- 0.40326 0.41730 0.43506 0.43741 0.43825 Eigenvalues --- 0.43928 0.44071 0.44136 0.44531 0.44699 Eigenvalues --- 0.57594 0.75768 0.993211000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.25587 -0.09768 -0.16020 -0.00327 -0.00785 DIIS coeff's: 0.01312 Cosine: 0.981 > 0.500 Length: 1.056 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00873486 RMS(Int)= 0.00009297 Iteration 2 RMS(Cart)= 0.00010832 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05462 -0.00039 -0.00151 0.00029 -0.00123 2.05339 R2 2.05493 -0.00039 -0.00148 0.00024 -0.00124 2.05369 R3 2.05488 -0.00040 -0.00149 0.00024 -0.00125 2.05363 R4 2.05523 -0.00038 -0.00153 0.00026 -0.00127 2.05396 R5 2.05629 -0.00038 -0.00149 0.00027 -0.00123 2.05506 R6 2.07151 0.00008 -0.00040 0.00027 -0.00013 2.07138 R7 2.06408 0.00003 0.00006 0.00014 0.00019 2.06427 R8 1.84812 -0.00200 -0.00104 -0.00123 -0.00227 1.84585 R9 2.63842 0.00004 0.00021 -0.00008 0.00013 2.63855 R10 2.63762 -0.00004 0.00034 -0.00030 0.00004 2.63765 R11 2.63620 -0.00006 0.00031 -0.00032 -0.00001 2.63619 R12 2.63706 -0.00001 0.00022 -0.00020 0.00002 2.63707 R13 2.64582 -0.00007 0.00052 -0.00047 0.00005 2.64588 R14 2.64663 -0.00010 0.00047 -0.00053 -0.00006 2.64657 R15 2.87016 0.00005 -0.00123 0.00089 -0.00034 2.86982 R16 2.87757 -0.00081 -0.00080 -0.00107 -0.00187 2.87571 R17 2.28589 0.00031 -0.00121 0.00052 -0.00069 2.28521 R18 2.56476 -0.00069 0.00317 0.00121 0.00438 2.56914 A1 2.09747 0.00003 -0.00007 0.00018 0.00011 2.09758 A2 2.09764 0.00000 -0.00006 -0.00000 -0.00007 2.09758 A3 2.08807 -0.00003 0.00013 -0.00017 -0.00004 2.08803 A4 2.09634 0.00002 -0.00008 0.00011 0.00003 2.09636 A5 2.08957 -0.00002 0.00014 -0.00017 -0.00003 2.08954 A6 2.09727 -0.00000 -0.00006 0.00007 0.00000 2.09728 A7 2.09705 0.00001 -0.00011 0.00007 -0.00004 2.09701 A8 2.08987 -0.00000 0.00013 -0.00007 0.00005 2.08992 A9 2.09627 -0.00001 -0.00002 0.00001 -0.00002 2.09625 A10 2.09282 -0.00003 -0.00006 -0.00004 -0.00010 2.09271 A11 2.08547 0.00002 0.00004 0.00004 0.00008 2.08555 A12 2.10489 0.00001 0.00002 0.00000 0.00002 2.10491 A13 2.09237 -0.00005 -0.00007 -0.00016 -0.00023 2.09214 A14 2.08529 0.00003 0.00007 0.00009 0.00016 2.08545 A15 2.10552 0.00002 -0.00000 0.00007 0.00007 2.10559 A16 2.07435 0.00001 -0.00006 0.00003 -0.00003 2.07431 A17 2.11251 0.00004 -0.00021 0.00023 0.00002 2.11253 A18 2.09623 -0.00005 0.00027 -0.00027 0.00000 2.09624 A19 2.19213 0.00035 0.00124 0.00171 0.00293 2.19507 A20 1.94790 0.00026 -0.00099 0.00017 -0.00084 1.94706 A21 2.14315 -0.00061 -0.00021 -0.00188 -0.00210 2.14106 A22 1.89148 -0.00012 0.00045 -0.00079 -0.00034 1.89114 A23 1.92293 0.00001 0.00103 -0.00031 0.00071 1.92364 A24 1.88035 0.00031 -0.00050 0.00255 0.00205 1.88240 A25 1.93641 0.00003 -0.00013 -0.00070 -0.00084 1.93557 A26 1.85985 0.00016 0.00070 0.00063 0.00132 1.86117 A27 1.96975 -0.00037 -0.00149 -0.00127 -0.00277 1.96698 A28 1.84952 0.00018 0.00127 0.00039 0.00167 1.85118 D1 -0.00051 -0.00000 -0.00009 0.00004 -0.00005 -0.00057 D2 3.13824 0.00000 -0.00011 0.00026 0.00015 3.13839 D3 -3.13895 -0.00000 -0.00006 -0.00009 -0.00015 -3.13911 D4 -0.00020 0.00000 -0.00009 0.00013 0.00005 -0.00015 D5 0.00106 -0.00000 0.00012 -0.00005 0.00006 0.00113 D6 -3.13735 -0.00000 0.00013 -0.00024 -0.00012 -3.13747 D7 3.13950 -0.00000 0.00009 0.00008 0.00016 3.13967 D8 0.00109 -0.00000 0.00010 -0.00011 -0.00002 0.00107 D9 -0.00877 0.00001 -0.00036 0.00034 -0.00002 -0.00880 D10 3.13676 0.00000 -0.00006 0.00018 0.00012 3.13688 D11 3.13565 0.00000 -0.00034 0.00011 -0.00022 3.13542 D12 -0.00201 -0.00000 -0.00003 -0.00005 -0.00008 -0.00209 D13 0.00173 0.00000 0.00012 -0.00001 0.00011 0.00184 D14 -3.13821 -0.00000 0.00002 -0.00018 -0.00016 -3.13837 D15 3.14016 0.00000 0.00011 0.00018 0.00029 3.14045 D16 0.00022 0.00000 0.00001 0.00000 0.00002 0.00024 D17 -3.13440 -0.00000 0.00044 -0.00022 0.00022 -3.13418 D18 -0.00769 -0.00001 0.00015 -0.00076 -0.00061 -0.00830 D19 0.00328 -0.00000 0.00014 -0.00006 0.00008 0.00335 D20 3.12998 -0.00000 -0.00015 -0.00060 -0.00076 3.12923 D21 3.14085 -0.00000 -0.00023 -0.00009 -0.00032 3.14053 D22 0.01401 0.00000 0.00006 0.00044 0.00050 0.01451 D23 -0.00239 0.00000 -0.00013 0.00008 -0.00005 -0.00243 D24 -3.12924 0.00000 0.00017 0.00062 0.00078 -3.12846 D25 0.51153 0.00009 -0.00084 0.00105 0.00021 0.51175 D26 2.60622 -0.00004 0.00030 -0.00059 -0.00028 2.60594 D27 -1.59108 -0.00006 0.00009 -0.00114 -0.00105 -1.59213 D28 -2.64513 0.00009 -0.00114 0.00051 -0.00063 -2.64576 D29 -0.55044 -0.00004 0.00000 -0.00113 -0.00113 -0.55157 D30 1.53544 -0.00006 -0.00021 -0.00168 -0.00189 1.53355 D31 2.14878 0.00020 0.00743 0.01841 0.02583 2.17462 D32 0.12197 0.00010 0.00679 0.01776 0.02455 0.14652 D33 -2.00760 0.00018 0.00741 0.01898 0.02639 -1.98121 D34 -0.99286 0.00029 0.00686 0.01681 0.02367 -0.96919 D35 -3.01968 0.00020 0.00622 0.01617 0.02239 -2.99729 D36 1.13394 0.00028 0.00684 0.01739 0.02423 1.15817 D37 -3.12363 0.00004 -0.00034 0.00321 0.00287 -3.12075 D38 0.01791 0.00013 -0.00088 0.00167 0.00079 0.01870 Item Value Threshold Converged? Maximum Force 0.002001 0.002500 YES RMS Force 0.000294 0.001667 YES Maximum Displacement 0.046157 0.010000 NO RMS Displacement 0.008738 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487795 0.000000 3 H 2.487907 4.301752 0.000000 4 H 4.300885 2.475703 4.961045 0.000000 5 H 4.300914 4.960428 2.476253 4.295569 0.000000 6 H 5.892299 4.751618 5.496049 2.480363 3.708768 7 H 5.892117 5.496853 4.751817 3.714340 2.481167 8 H 6.863580 5.824343 6.494203 4.000230 4.928047 9 C 1.086609 2.157125 2.157062 3.403152 3.402894 10 C 2.157733 1.086766 3.400647 2.153892 3.873677 11 C 2.157305 3.400356 1.086733 3.874327 2.154447 12 C 3.404559 2.151836 3.874148 1.086907 3.397237 13 C 3.404120 3.872938 2.152464 3.396782 1.087490 14 C 3.896006 3.409151 3.410314 2.154115 2.154864 15 C 6.154289 5.416855 5.370551 3.461976 3.391715 16 C 5.414553 4.692171 4.681770 2.741410 2.722470 17 O 6.946641 6.490204 5.806319 4.655727 3.647357 18 O 6.187357 5.052401 5.902376 3.084868 4.340917 6 7 8 9 10 6 H 0.000000 7 H 1.774496 0.000000 8 H 3.492320 3.978625 0.000000 9 C 4.825531 4.825985 5.918037 0.000000 10 C 4.058152 4.556302 5.255634 1.396261 0.000000 11 C 4.555387 4.059394 5.679482 1.395786 2.413526 12 C 2.684498 3.391821 4.189193 2.419320 1.395009 13 C 3.387892 2.686928 4.709521 2.418600 2.786189 14 C 2.158299 2.164053 3.844612 2.809402 2.427983 15 C 2.130735 2.112081 1.880795 5.102686 4.609337 16 C 1.096126 1.092364 3.214369 4.327947 3.825024 17 O 3.129092 2.546511 2.284112 5.921509 5.623092 18 O 2.598317 3.280451 0.976782 5.199529 4.458061 11 12 13 14 15 11 C 0.000000 12 C 2.787433 0.000000 13 C 1.395479 2.411248 0.000000 14 C 2.429183 1.400138 1.400507 0.000000 15 C 4.579286 3.388006 3.346511 2.530945 0.000000 16 C 3.818229 2.541536 2.530088 1.518644 1.521758 17 O 5.187097 4.485175 3.924915 3.456112 1.209279 18 O 5.010264 3.296984 4.011459 2.989843 1.359529 16 17 18 16 C 0.000000 17 O 2.435025 0.000000 18 O 2.384214 2.255163 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.905373 0.050639 -0.825724 2 1 0 -2.754723 2.137771 -0.112279 3 1 0 -2.713665 -2.127636 -0.668774 4 1 0 -0.433349 2.045898 0.743226 5 1 0 -0.394809 -2.214451 0.195633 6 1 0 1.356551 0.658738 1.755277 7 1 0 1.359241 -1.104393 1.554775 8 1 0 2.847695 1.153054 -1.363768 9 6 0 -2.886729 0.011263 -0.449516 10 6 0 -2.240671 1.182380 -0.048716 11 6 0 -2.218165 -1.210774 -0.360825 12 6 0 -0.934262 1.130928 0.437801 13 6 0 -0.911727 -1.260122 0.127177 14 6 0 -0.256661 -0.090629 0.532880 15 6 0 2.201382 -0.047965 -0.068692 16 6 0 1.171148 -0.156196 1.046050 17 8 0 2.960610 -0.922452 -0.416831 18 8 0 2.175957 1.178336 -0.655085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0050798 0.8210819 0.7219740 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.1484925443 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.129819432 A.U. after 11 cycles Convg = 0.3052D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002128723 RMS 0.000287702 Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 6.08D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00268 0.00979 0.01523 0.01902 0.01944 Eigenvalues --- 0.01957 0.01984 0.01997 0.02001 0.02004 Eigenvalues --- 0.02010 0.03962 0.04738 0.05603 0.06757 Eigenvalues --- 0.10271 0.13617 0.15979 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16771 0.21472 0.22001 Eigenvalues --- 0.22005 0.23387 0.24603 0.25100 0.29076 Eigenvalues --- 0.34310 0.34378 0.34694 0.37558 0.40134 Eigenvalues --- 0.40326 0.43455 0.43679 0.43772 0.43836 Eigenvalues --- 0.43930 0.44088 0.44203 0.44534 0.44784 Eigenvalues --- 0.69432 0.94982 0.998341000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.60347 -1.51616 -0.15024 -0.02456 0.09105 DIIS coeff's: -0.00022 -0.00334 Cosine: 0.994 > 0.500 Length: 1.116 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02263265 RMS(Int)= 0.00064080 Iteration 2 RMS(Cart)= 0.00071104 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05339 0.00005 -0.00211 0.00030 -0.00181 2.05159 R2 2.05369 0.00005 -0.00214 0.00033 -0.00181 2.05188 R3 2.05363 0.00005 -0.00216 0.00033 -0.00183 2.05180 R4 2.05396 0.00007 -0.00218 0.00040 -0.00178 2.05218 R5 2.05506 0.00005 -0.00211 0.00029 -0.00182 2.05323 R6 2.07138 0.00002 0.00012 -0.00070 -0.00058 2.07080 R7 2.06427 0.00001 0.00007 0.00034 0.00041 2.06468 R8 1.84585 -0.00102 -0.00469 -0.00040 -0.00508 1.84077 R9 2.63855 -0.00000 0.00013 0.00013 0.00026 2.63881 R10 2.63765 -0.00004 -0.00010 0.00028 0.00018 2.63784 R11 2.63619 -0.00004 -0.00009 0.00016 0.00007 2.63626 R12 2.63707 -0.00001 -0.00001 0.00015 0.00014 2.63721 R13 2.64588 -0.00008 -0.00008 0.00018 0.00010 2.64598 R14 2.64657 -0.00009 -0.00035 0.00029 -0.00006 2.64651 R15 2.86982 0.00026 -0.00017 0.00058 0.00041 2.87023 R16 2.87571 -0.00058 -0.00400 -0.00121 -0.00522 2.87049 R17 2.28521 0.00061 -0.00023 -0.00026 -0.00049 2.28472 R18 2.56914 -0.00213 0.00471 0.00006 0.00477 2.57391 A1 2.09758 0.00000 0.00025 -0.00020 0.00005 2.09763 A2 2.09758 0.00001 -0.00008 0.00000 -0.00008 2.09750 A3 2.08803 -0.00001 -0.00018 0.00020 0.00003 2.08805 A4 2.09636 0.00001 0.00005 0.00008 0.00013 2.09650 A5 2.08954 -0.00002 -0.00006 -0.00007 -0.00013 2.08941 A6 2.09728 0.00000 0.00001 -0.00001 -0.00000 2.09727 A7 2.09701 0.00002 -0.00008 0.00012 0.00004 2.09705 A8 2.08992 -0.00002 0.00007 -0.00013 -0.00006 2.08987 A9 2.09625 -0.00000 0.00001 0.00001 0.00001 2.09627 A10 2.09271 0.00000 -0.00029 0.00021 -0.00008 2.09263 A11 2.08555 0.00002 0.00015 0.00014 0.00029 2.08585 A12 2.10491 -0.00002 0.00014 -0.00035 -0.00021 2.10470 A13 2.09214 0.00000 -0.00049 0.00031 -0.00018 2.09196 A14 2.08545 0.00002 0.00028 0.00011 0.00039 2.08584 A15 2.10559 -0.00002 0.00022 -0.00042 -0.00020 2.10539 A16 2.07431 0.00005 -0.00019 0.00056 0.00036 2.07468 A17 2.11253 -0.00001 0.00028 -0.00071 -0.00043 2.11210 A18 2.09624 -0.00004 -0.00010 0.00014 0.00003 2.09627 A19 2.19507 -0.00005 0.00445 -0.00079 0.00363 2.19870 A20 1.94706 0.00008 -0.00168 -0.00006 -0.00176 1.94531 A21 2.14106 -0.00003 -0.00274 0.00084 -0.00192 2.13914 A22 1.89114 -0.00005 -0.00112 0.00158 0.00044 1.89158 A23 1.92364 -0.00002 0.00083 0.00023 0.00108 1.92472 A24 1.88240 0.00027 0.00437 0.00091 0.00527 1.88767 A25 1.93557 0.00006 -0.00103 -0.00071 -0.00174 1.93383 A26 1.86117 0.00010 0.00118 0.00209 0.00325 1.86443 A27 1.96698 -0.00034 -0.00402 -0.00383 -0.00784 1.95914 A28 1.85118 -0.00026 0.00144 -0.00113 0.00030 1.85148 D1 -0.00057 0.00000 -0.00010 0.00006 -0.00004 -0.00061 D2 3.13839 0.00000 0.00004 0.00028 0.00031 3.13870 D3 -3.13911 -0.00000 0.00009 -0.00061 -0.00052 -3.13963 D4 -0.00015 0.00000 0.00023 -0.00040 -0.00017 -0.00032 D5 0.00113 -0.00000 0.00013 0.00001 0.00014 0.00127 D6 -3.13747 -0.00000 0.00008 -0.00039 -0.00031 -3.13778 D7 3.13967 0.00000 -0.00006 0.00069 0.00062 3.14029 D8 0.00107 -0.00000 -0.00011 0.00029 0.00017 0.00124 D9 -0.00880 0.00000 0.00018 -0.00020 -0.00002 -0.00882 D10 3.13688 -0.00000 -0.00012 -0.00011 -0.00023 3.13665 D11 3.13542 0.00000 0.00004 -0.00042 -0.00038 3.13505 D12 -0.00209 -0.00000 -0.00026 -0.00032 -0.00058 -0.00267 D13 0.00184 0.00000 0.00026 0.00039 0.00065 0.00250 D14 -3.13837 0.00000 -0.00002 0.00015 0.00013 -3.13824 D15 3.14045 0.00000 0.00031 0.00079 0.00110 3.14156 D16 0.00024 0.00001 0.00003 0.00055 0.00058 0.00082 D17 -3.13418 0.00000 -0.00013 0.00123 0.00111 -3.13307 D18 -0.00830 -0.00001 -0.00155 0.00008 -0.00147 -0.00977 D19 0.00335 0.00001 0.00017 0.00114 0.00131 0.00467 D20 3.12923 0.00000 -0.00125 -0.00002 -0.00126 3.12797 D21 3.14053 -0.00001 -0.00033 -0.00150 -0.00183 3.13870 D22 0.01451 -0.00000 0.00107 -0.00034 0.00072 0.01523 D23 -0.00243 -0.00001 -0.00006 -0.00125 -0.00131 -0.00374 D24 -3.12846 -0.00000 0.00135 -0.00010 0.00124 -3.12721 D25 0.51175 0.00004 0.00133 -0.00152 -0.00019 0.51155 D26 2.60594 0.00001 -0.00020 0.00014 -0.00007 2.60587 D27 -1.59213 -0.00006 -0.00213 -0.00026 -0.00239 -1.59452 D28 -2.64576 0.00004 -0.00011 -0.00269 -0.00280 -2.64856 D29 -0.55157 0.00000 -0.00164 -0.00102 -0.00267 -0.55424 D30 1.53355 -0.00006 -0.00357 -0.00143 -0.00499 1.52856 D31 2.17462 0.00022 0.04112 0.02970 0.07085 2.24546 D32 0.14652 0.00010 0.03970 0.02636 0.06605 0.21257 D33 -1.98121 0.00017 0.04264 0.02817 0.07081 -1.91040 D34 -0.96919 0.00029 0.03574 0.02691 0.06267 -0.90652 D35 -2.99729 0.00017 0.03432 0.02357 0.05788 -2.93941 D36 1.15817 0.00023 0.03727 0.02538 0.06264 1.22080 D37 -3.12075 0.00006 0.00624 0.00435 0.01058 -3.11018 D38 0.01870 0.00013 0.00106 0.00166 0.00273 0.02144 Item Value Threshold Converged? Maximum Force 0.002129 0.002500 YES RMS Force 0.000288 0.001667 YES Maximum Displacement 0.119619 0.010000 NO RMS Displacement 0.022641 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487141 0.000000 3 H 2.487007 4.300382 0.000000 4 H 4.299372 2.474598 4.959366 0.000000 5 H 4.299262 4.958762 2.475139 4.294357 0.000000 6 H 5.892597 4.751790 5.496421 2.480863 3.709570 7 H 5.890334 5.495152 4.750495 3.713441 2.481146 8 H 6.879566 5.830897 6.513257 3.996310 4.941874 9 C 1.085653 2.156537 2.156372 3.402393 3.402076 10 C 2.157093 1.085810 3.399974 2.153094 3.872967 11 C 2.156554 3.399724 1.085764 3.873616 2.153602 12 C 3.403824 2.151002 3.873414 1.085965 3.396693 13 C 3.403349 3.872237 2.151694 3.396207 1.086525 14 C 3.894932 3.408189 3.409317 2.153565 2.154278 15 C 6.140895 5.406837 5.356686 3.457181 3.380650 16 C 5.413680 4.691251 4.681163 2.741027 2.722646 17 O 6.884936 6.449239 5.738491 4.641060 3.593381 18 O 6.227281 5.079023 5.943546 3.091898 4.370609 6 7 8 9 10 6 H 0.000000 7 H 1.774704 0.000000 8 H 3.476100 3.976294 0.000000 9 C 4.826686 4.825128 5.933393 0.000000 10 C 4.059106 4.555452 5.265056 1.396398 0.000000 11 C 4.556554 4.058617 5.696830 1.395883 2.413748 12 C 2.685206 3.391028 4.193180 2.419468 1.395048 13 C 3.388868 2.686142 4.723456 2.418759 2.786444 14 C 2.159036 2.163158 3.851695 2.809284 2.427921 15 C 2.132023 2.112290 1.881254 5.090625 4.599253 16 C 1.095819 1.092581 3.210162 4.328029 3.825002 17 O 3.150034 2.555376 2.284231 5.864584 5.579330 18 O 2.574340 3.277688 0.974092 5.238329 4.488880 11 12 13 14 15 11 C 0.000000 12 C 2.787667 0.000000 13 C 1.395553 2.411526 0.000000 14 C 2.429080 1.400191 1.400475 0.000000 15 C 4.566639 3.379874 3.334838 2.522203 0.000000 16 C 3.818399 2.541461 2.530273 1.518859 1.518997 17 O 5.125593 4.454597 3.871371 3.422602 1.209021 18 O 5.050052 3.318694 4.044716 3.013547 1.362053 16 17 18 16 C 0.000000 17 O 2.434496 0.000000 18 O 2.382489 2.256012 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.898621 0.047996 -0.834128 2 1 0 -2.744063 2.143030 -0.153173 3 1 0 -2.713894 -2.129859 -0.637732 4 1 0 -0.426252 2.059028 0.709571 5 1 0 -0.398407 -2.208740 0.233251 6 1 0 1.359605 0.685348 1.748031 7 1 0 1.354460 -1.081332 1.579541 8 1 0 2.874333 1.139765 -1.347510 9 6 0 -2.882087 0.012132 -0.454634 10 6 0 -2.233633 1.188126 -0.071912 11 6 0 -2.217214 -1.210214 -0.343713 12 6 0 -0.928626 1.141174 0.418914 13 6 0 -0.912145 -1.255094 0.148574 14 6 0 -0.255277 -0.080790 0.536988 15 6 0 2.193303 -0.059010 -0.067568 16 6 0 1.171745 -0.141263 1.053594 17 8 0 2.901193 -0.961010 -0.450998 18 8 0 2.220863 1.182811 -0.626415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9791243 0.8261158 0.7241426 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.3268138313 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.129875639 A.U. after 12 cycles Convg = 0.6436D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003454662 RMS 0.000467369 Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 1.61D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00142 0.00980 0.01524 0.01903 0.01944 Eigenvalues --- 0.01957 0.01984 0.01997 0.02001 0.02004 Eigenvalues --- 0.02010 0.03939 0.04750 0.05630 0.06796 Eigenvalues --- 0.10152 0.13595 0.15983 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.17017 0.21514 0.22001 Eigenvalues --- 0.22006 0.23279 0.23940 0.25093 0.29443 Eigenvalues --- 0.34266 0.34407 0.34783 0.37634 0.40130 Eigenvalues --- 0.40330 0.43496 0.43737 0.43823 0.43928 Eigenvalues --- 0.44066 0.44173 0.44510 0.44707 0.45444 Eigenvalues --- 0.61545 0.98727 1.346211000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.04810 -4.05930 1.47845 0.39838 0.24765 DIIS coeff's: -0.11695 0.01419 -0.01051 Cosine: 0.911 > 0.490 Length: 2.099 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03272306 RMS(Int)= 0.00135141 Iteration 2 RMS(Cart)= 0.00148843 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00001101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05159 0.00071 0.00059 -0.00053 0.00007 2.05165 R2 2.05188 0.00070 0.00060 -0.00052 0.00008 2.05196 R3 2.05180 0.00070 0.00059 -0.00053 0.00005 2.05185 R4 2.05218 0.00072 0.00078 -0.00062 0.00016 2.05233 R5 2.05323 0.00066 0.00054 -0.00068 -0.00014 2.05310 R6 2.07080 -0.00004 -0.00080 -0.00023 -0.00103 2.06977 R7 2.06468 -0.00006 0.00072 -0.00077 -0.00006 2.06462 R8 1.84077 0.00142 -0.00375 0.00148 -0.00227 1.83849 R9 2.63881 -0.00011 0.00017 -0.00033 -0.00017 2.63864 R10 2.63784 -0.00008 0.00013 -0.00016 -0.00003 2.63781 R11 2.63626 -0.00004 -0.00009 0.00022 0.00013 2.63639 R12 2.63721 -0.00006 0.00008 -0.00011 -0.00003 2.63718 R13 2.64598 -0.00013 -0.00029 0.00007 -0.00022 2.64576 R14 2.64651 -0.00011 -0.00021 -0.00017 -0.00038 2.64613 R15 2.87023 0.00048 0.00247 0.00007 0.00255 2.87278 R16 2.87049 0.00042 -0.00507 0.00140 -0.00367 2.86682 R17 2.28472 0.00075 0.00115 -0.00028 0.00086 2.28558 R18 2.57391 -0.00345 -0.00182 -0.00079 -0.00261 2.57130 A1 2.09763 -0.00001 -0.00014 0.00002 -0.00012 2.09750 A2 2.09750 0.00001 0.00002 -0.00001 0.00001 2.09751 A3 2.08805 0.00000 0.00013 -0.00002 0.00011 2.08817 A4 2.09650 0.00000 0.00033 -0.00026 0.00007 2.09656 A5 2.08941 -0.00000 -0.00038 0.00038 0.00000 2.08942 A6 2.09727 -0.00000 0.00005 -0.00012 -0.00007 2.09720 A7 2.09705 0.00001 0.00033 -0.00036 -0.00003 2.09702 A8 2.08987 -0.00002 -0.00037 0.00023 -0.00014 2.08972 A9 2.09627 0.00002 0.00004 0.00013 0.00017 2.09644 A10 2.09263 0.00005 0.00018 0.00015 0.00032 2.09295 A11 2.08585 -0.00001 0.00044 -0.00034 0.00010 2.08595 A12 2.10470 -0.00004 -0.00061 0.00019 -0.00042 2.10428 A13 2.09196 0.00009 0.00025 0.00040 0.00064 2.09260 A14 2.08584 -0.00003 0.00044 -0.00049 -0.00006 2.08578 A15 2.10539 -0.00006 -0.00068 0.00010 -0.00059 2.10480 A16 2.07468 0.00008 0.00107 -0.00028 0.00079 2.07547 A17 2.11210 -0.00008 -0.00099 -0.00023 -0.00122 2.11088 A18 2.09627 -0.00000 -0.00013 0.00050 0.00036 2.09663 A19 2.19870 -0.00050 -0.00045 0.00052 0.00010 2.19880 A20 1.94531 0.00011 0.00085 -0.00080 0.00009 1.94539 A21 2.13914 0.00039 -0.00061 0.00026 -0.00033 2.13881 A22 1.89158 0.00006 0.00136 0.00186 0.00319 1.89477 A23 1.92472 -0.00008 -0.00025 0.00024 0.00001 1.92472 A24 1.88767 0.00021 0.00612 0.00241 0.00851 1.89619 A25 1.93383 0.00007 -0.00223 0.00007 -0.00215 1.93167 A26 1.86443 -0.00001 0.00471 -0.00175 0.00292 1.86734 A27 1.95914 -0.00024 -0.00910 -0.00268 -0.01179 1.94735 A28 1.85148 -0.00035 -0.00140 0.00144 0.00004 1.85153 D1 -0.00061 0.00000 0.00016 -0.00042 -0.00026 -0.00086 D2 3.13870 -0.00000 0.00081 -0.00120 -0.00040 3.13831 D3 -3.13963 0.00000 -0.00119 0.00095 -0.00024 -3.13987 D4 -0.00032 -0.00000 -0.00054 0.00016 -0.00038 -0.00070 D5 0.00127 0.00000 -0.00004 0.00076 0.00072 0.00198 D6 -3.13778 0.00000 -0.00099 0.00150 0.00051 -3.13727 D7 3.14029 0.00000 0.00131 -0.00061 0.00070 3.14099 D8 0.00124 0.00000 0.00036 0.00013 0.00049 0.00173 D9 -0.00882 0.00000 0.00024 -0.00009 0.00016 -0.00866 D10 3.13665 -0.00001 -0.00014 -0.00058 -0.00072 3.13593 D11 3.13505 0.00001 -0.00041 0.00070 0.00029 3.13534 D12 -0.00267 -0.00000 -0.00079 0.00021 -0.00058 -0.00325 D13 0.00250 0.00001 0.00086 0.00101 0.00187 0.00437 D14 -3.13824 0.00000 0.00021 -0.00007 0.00014 -3.13810 D15 3.14156 0.00001 0.00181 0.00027 0.00208 -3.13955 D16 0.00082 0.00000 0.00116 -0.00081 0.00035 0.00117 D17 -3.13307 -0.00000 0.00189 -0.00136 0.00053 -3.13253 D18 -0.00977 -0.00001 -0.00123 -0.00186 -0.00310 -0.01287 D19 0.00467 0.00000 0.00227 -0.00087 0.00141 0.00607 D20 3.12797 0.00000 -0.00085 -0.00138 -0.00223 3.12574 D21 3.13870 -0.00001 -0.00310 0.00009 -0.00301 3.13569 D22 0.01523 -0.00001 0.00000 0.00060 0.00060 0.01584 D23 -0.00374 -0.00000 -0.00246 0.00117 -0.00129 -0.00503 D24 -3.12721 -0.00000 0.00064 0.00168 0.00233 -3.12489 D25 0.51155 -0.00002 -0.00067 -0.00361 -0.00427 0.50728 D26 2.60587 0.00005 -0.00056 -0.00109 -0.00167 2.60420 D27 -1.59452 -0.00007 -0.00215 -0.00504 -0.00719 -1.60170 D28 -2.64856 -0.00002 -0.00382 -0.00413 -0.00794 -2.65650 D29 -0.55424 0.00005 -0.00372 -0.00161 -0.00534 -0.55958 D30 1.52856 -0.00008 -0.00530 -0.00556 -0.01086 1.51770 D31 2.24546 0.00020 0.08125 0.02358 0.10485 2.35032 D32 0.21257 0.00002 0.07417 0.02112 0.09526 0.30784 D33 -1.91040 0.00009 0.07928 0.02382 0.10309 -1.80730 D34 -0.90652 0.00032 0.07379 0.02103 0.09485 -0.81167 D35 -2.93941 0.00014 0.06672 0.01856 0.08526 -2.85415 D36 1.22080 0.00021 0.07182 0.02127 0.09309 1.31390 D37 -3.11018 0.00002 0.01350 0.00222 0.01573 -3.09444 D38 0.02144 0.00013 0.00638 -0.00023 0.00614 0.02757 Item Value Threshold Converged? Maximum Force 0.003455 0.002500 NO RMS Force 0.000467 0.001667 YES Maximum Displacement 0.167901 0.010000 NO RMS Displacement 0.032746 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487036 0.000000 3 H 2.487007 4.300392 0.000000 4 H 4.299557 2.475037 4.959469 0.000000 5 H 4.299587 4.959007 2.475577 4.294240 0.000000 6 H 5.893161 4.750765 5.498535 2.477552 3.712089 7 H 5.890237 5.494192 4.751623 3.711401 2.482902 8 H 6.911928 5.857688 6.540979 4.009239 4.956268 9 C 1.085688 2.156532 2.156364 3.402535 3.402317 10 C 2.156967 1.085852 3.399952 2.153424 3.873170 11 C 2.156577 3.399762 1.085793 3.873691 2.153921 12 C 3.403771 2.151103 3.873434 1.086047 3.396738 13 C 3.403444 3.872556 2.151617 3.396448 1.086452 14 C 3.894338 3.407968 3.408801 2.153592 2.154001 15 C 6.123978 5.396625 5.337006 3.454695 3.362694 16 C 5.414413 4.691587 4.682334 2.740455 2.723628 17 O 6.793240 6.389369 5.636257 4.619807 3.509562 18 O 6.293430 5.133911 6.002847 3.120872 4.407149 6 7 8 9 10 6 H 0.000000 7 H 1.776279 0.000000 8 H 3.457547 3.969806 0.000000 9 C 4.827218 4.824950 5.963051 0.000000 10 C 4.058638 4.554712 5.291508 1.396310 0.000000 11 C 4.558098 4.059182 5.723765 1.395868 2.413737 12 C 2.683997 3.389838 4.212388 2.419405 1.395119 13 C 3.390809 2.686877 4.743795 2.418851 2.786721 14 C 2.159820 2.162779 3.867825 2.808657 2.427588 15 C 2.136219 2.112773 1.879220 5.074216 4.587123 16 C 1.095276 1.092551 3.206153 4.328728 3.825486 17 O 3.179293 2.566584 2.282598 5.778375 5.513523 18 O 2.542634 3.268241 0.972889 5.300989 4.545441 11 12 13 14 15 11 C 0.000000 12 C 2.787658 0.000000 13 C 1.395536 2.411814 0.000000 14 C 2.428484 1.400075 1.400273 0.000000 15 C 4.548279 3.371291 3.317999 2.511691 0.000000 16 C 3.819415 2.541677 2.531548 1.520207 1.517054 17 O 5.031987 4.408784 3.789779 3.371993 1.209478 18 O 5.108585 3.363106 4.091761 3.052459 1.360671 16 17 18 16 C 0.000000 17 O 2.433176 0.000000 18 O 2.379801 2.254971 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.891254 0.040695 -0.845161 2 1 0 -2.733248 2.149415 -0.214552 3 1 0 -2.713159 -2.134576 -0.589243 4 1 0 -0.418615 2.081172 0.659306 5 1 0 -0.400275 -2.197220 0.291170 6 1 0 1.362856 0.734439 1.732124 7 1 0 1.349559 -1.038092 1.617558 8 1 0 2.921000 1.104042 -1.332221 9 6 0 -2.876109 0.011812 -0.461281 10 6 0 -2.225827 1.195492 -0.106715 11 6 0 -2.215094 -1.209079 -0.316600 12 6 0 -0.922764 1.157631 0.390225 13 6 0 -0.912097 -1.245138 0.181817 14 6 0 -0.254189 -0.062980 0.542959 15 6 0 2.182105 -0.073493 -0.067740 16 6 0 1.172959 -0.112673 1.064313 17 8 0 2.810087 -1.015713 -0.492824 18 8 0 2.293567 1.177050 -0.592282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9478294 0.8322263 0.7270843 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.5572349441 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.129959751 A.U. after 12 cycles Convg = 0.8169D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002617509 RMS 0.000450194 Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.19D+00 RLast= 2.38D-01 DXMaxT set to 7.13D-01 Eigenvalues --- 0.00074 0.00995 0.01524 0.01903 0.01943 Eigenvalues --- 0.01957 0.01984 0.01997 0.02001 0.02004 Eigenvalues --- 0.02011 0.03942 0.04764 0.05678 0.06852 Eigenvalues --- 0.10036 0.13436 0.15993 0.16000 0.16001 Eigenvalues --- 0.16003 0.16013 0.17063 0.21546 0.21998 Eigenvalues --- 0.22004 0.22577 0.23594 0.25076 0.29909 Eigenvalues --- 0.34268 0.34376 0.34720 0.39582 0.40124 Eigenvalues --- 0.40340 0.43502 0.43736 0.43822 0.43928 Eigenvalues --- 0.44068 0.44185 0.44521 0.44731 0.46652 Eigenvalues --- 0.54098 0.98742 1.206751000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.09759 -3.65546 1.29255 0.59723 -0.05322 DIIS coeff's: -0.21007 -0.08016 0.00439 0.00716 Cosine: 0.880 > 0.410 Length: 1.946 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03895339 RMS(Int)= 0.00176766 Iteration 2 RMS(Cart)= 0.00201818 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00001264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05165 0.00068 0.00230 -0.00039 0.00191 2.05356 R2 2.05196 0.00067 0.00236 -0.00046 0.00190 2.05386 R3 2.05185 0.00068 0.00235 -0.00044 0.00191 2.05376 R4 2.05233 0.00069 0.00240 -0.00034 0.00205 2.05438 R5 2.05310 0.00064 0.00189 -0.00036 0.00153 2.05463 R6 2.06977 -0.00011 -0.00196 0.00005 -0.00191 2.06786 R7 2.06462 0.00003 -0.00061 0.00076 0.00016 2.06478 R8 1.83849 0.00262 0.00474 0.00036 0.00511 1.84360 R9 2.63864 -0.00005 -0.00062 0.00032 -0.00029 2.63835 R10 2.63781 0.00002 0.00006 0.00018 0.00024 2.63804 R11 2.63639 -0.00003 0.00052 -0.00042 0.00010 2.63650 R12 2.63718 -0.00009 -0.00011 -0.00040 -0.00051 2.63667 R13 2.64576 -0.00006 0.00000 -0.00028 -0.00028 2.64548 R14 2.64613 0.00001 -0.00006 0.00002 -0.00004 2.64609 R15 2.87278 0.00019 0.00331 -0.00087 0.00244 2.87521 R16 2.86682 0.00113 0.00157 0.00159 0.00316 2.86998 R17 2.28558 0.00035 0.00055 0.00032 0.00086 2.28645 R18 2.57130 -0.00231 -0.00567 -0.00022 -0.00589 2.56540 A1 2.09750 -0.00002 -0.00050 0.00021 -0.00029 2.09721 A2 2.09751 -0.00001 0.00008 -0.00022 -0.00014 2.09737 A3 2.08817 0.00003 0.00042 0.00001 0.00043 2.08860 A4 2.09656 0.00001 -0.00020 0.00029 0.00009 2.09666 A5 2.08942 0.00001 0.00041 -0.00020 0.00021 2.08963 A6 2.09720 -0.00001 -0.00021 -0.00009 -0.00030 2.09690 A7 2.09702 0.00000 -0.00026 0.00012 -0.00014 2.09688 A8 2.08972 -0.00001 -0.00005 0.00005 0.00000 2.08973 A9 2.09644 0.00000 0.00032 -0.00017 0.00014 2.09658 A10 2.09295 0.00005 0.00094 -0.00030 0.00064 2.09360 A11 2.08595 -0.00001 -0.00031 0.00020 -0.00010 2.08585 A12 2.10428 -0.00003 -0.00064 0.00010 -0.00054 2.10374 A13 2.09260 0.00009 0.00180 -0.00032 0.00148 2.09408 A14 2.08578 -0.00003 -0.00077 0.00017 -0.00060 2.08518 A15 2.10480 -0.00005 -0.00102 0.00014 -0.00088 2.10392 A16 2.07547 0.00007 0.00113 0.00000 0.00113 2.07660 A17 2.11088 -0.00013 -0.00231 -0.00019 -0.00250 2.10838 A18 2.09663 0.00006 0.00110 0.00017 0.00127 2.09790 A19 2.19880 -0.00070 -0.00410 -0.00073 -0.00482 2.19398 A20 1.94539 0.00011 0.00077 0.00036 0.00113 1.94652 A21 2.13881 0.00060 0.00315 0.00035 0.00349 2.14230 A22 1.89477 0.00008 0.00737 -0.00141 0.00597 1.90074 A23 1.92472 -0.00001 -0.00025 0.00087 0.00061 1.92533 A24 1.89619 0.00004 0.00745 0.00038 0.00782 1.90401 A25 1.93167 0.00005 -0.00191 0.00035 -0.00160 1.93008 A26 1.86734 -0.00004 0.00208 -0.00050 0.00154 1.86888 A27 1.94735 -0.00011 -0.01396 0.00022 -0.01378 1.93358 A28 1.85153 -0.00021 0.00094 -0.00089 0.00005 1.85158 D1 -0.00086 0.00000 -0.00058 0.00049 -0.00009 -0.00095 D2 3.13831 0.00001 -0.00138 0.00183 0.00045 3.13876 D3 -3.13987 -0.00000 -0.00000 -0.00091 -0.00091 -3.14078 D4 -0.00070 -0.00000 -0.00080 0.00043 -0.00037 -0.00107 D5 0.00198 -0.00000 0.00142 -0.00097 0.00046 0.00244 D6 -3.13727 -0.00001 0.00157 -0.00219 -0.00062 -3.13789 D7 3.14099 0.00000 0.00084 0.00043 0.00128 -3.14092 D8 0.00173 -0.00000 0.00099 -0.00079 0.00020 0.00193 D9 -0.00866 0.00001 -0.00034 0.00161 0.00127 -0.00739 D10 3.13593 0.00000 -0.00102 0.00063 -0.00039 3.13554 D11 3.13534 0.00001 0.00045 0.00028 0.00074 3.13608 D12 -0.00325 -0.00000 -0.00022 -0.00071 -0.00093 -0.00418 D13 0.00437 0.00000 0.00300 -0.00098 0.00203 0.00639 D14 -3.13810 0.00000 -0.00001 0.00021 0.00020 -3.13790 D15 -3.13955 0.00001 0.00285 0.00024 0.00310 -3.13645 D16 0.00117 0.00001 -0.00016 0.00143 0.00127 0.00244 D17 -3.13253 0.00000 0.00038 0.00033 0.00071 -3.13182 D18 -0.01287 -0.00000 -0.00342 -0.00056 -0.00398 -0.01685 D19 0.00607 0.00001 0.00105 0.00132 0.00237 0.00844 D20 3.12574 0.00001 -0.00275 0.00042 -0.00232 3.12342 D21 3.13569 -0.00001 -0.00386 -0.00049 -0.00436 3.13133 D22 0.01584 -0.00001 -0.00006 0.00040 0.00036 0.01619 D23 -0.00503 -0.00001 -0.00086 -0.00168 -0.00254 -0.00757 D24 -3.12489 -0.00001 0.00295 -0.00078 0.00217 -3.12271 D25 0.50728 -0.00009 -0.01075 -0.00639 -0.01714 0.49015 D26 2.60420 0.00004 -0.00293 -0.00736 -0.01031 2.59389 D27 -1.60170 -0.00006 -0.01066 -0.00761 -0.01828 -1.61998 D28 -2.65650 -0.00010 -0.01459 -0.00731 -0.02189 -2.67839 D29 -0.55958 0.00003 -0.00678 -0.00827 -0.01506 -0.57465 D30 1.51770 -0.00006 -0.01451 -0.00853 -0.02303 1.49467 D31 2.35032 0.00009 0.11465 0.00819 0.12282 2.47314 D32 0.30784 -0.00000 0.10094 0.00992 0.11086 0.41870 D33 -1.80730 0.00003 0.11030 0.00968 0.11996 -1.68735 D34 -0.81167 0.00021 0.10681 0.00706 0.11388 -0.69779 D35 -2.85415 0.00011 0.09310 0.00879 0.10192 -2.75223 D36 1.31390 0.00014 0.10246 0.00855 0.11102 1.42491 D37 -3.09444 -0.00006 0.01438 -0.00161 0.01282 -3.08162 D38 0.02757 0.00003 0.00684 -0.00272 0.00408 0.03165 Item Value Threshold Converged? Maximum Force 0.002618 0.002500 NO RMS Force 0.000450 0.001667 YES Maximum Displacement 0.189956 0.010000 NO RMS Displacement 0.039101 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487709 0.000000 3 H 2.487882 4.302164 0.000000 4 H 4.301433 2.476934 4.961663 0.000000 5 H 4.301785 4.961424 2.477610 4.295522 0.000000 6 H 5.893807 4.746511 5.504162 2.466855 3.719086 7 H 5.892047 5.492390 4.757781 3.705625 2.490941 8 H 6.962970 5.915769 6.572982 4.055204 4.964886 9 C 1.086698 2.157283 2.157229 3.403548 3.403618 10 C 2.157488 1.086859 3.401014 2.154764 3.874579 11 C 2.157441 3.400953 1.086804 3.874874 2.155248 12 C 3.404387 2.152113 3.874542 1.087133 3.397672 13 C 3.404249 3.874173 2.152210 3.397863 1.087261 14 C 3.894241 3.408633 3.409085 2.154293 2.154278 15 C 6.106523 5.392191 5.311464 3.461662 3.335048 16 C 5.415578 4.691865 4.684911 2.738463 2.725617 17 O 6.682619 6.320491 5.509177 4.597928 3.400448 18 O 6.377662 5.218539 6.066959 3.182681 4.437916 6 7 8 9 10 6 H 0.000000 7 H 1.779331 0.000000 8 H 3.442056 3.963799 0.000000 9 C 4.826865 4.825568 6.010199 0.000000 10 C 4.055287 4.553021 5.343656 1.396155 0.000000 11 C 4.561118 4.062674 5.759015 1.395993 2.414015 12 C 2.678943 3.386723 4.257411 2.419108 1.395174 13 C 3.395539 2.691661 4.768495 2.418823 2.787329 14 C 2.160633 2.162830 3.897590 2.807550 2.427137 15 C 2.142682 2.115443 1.878493 5.056735 4.578235 16 C 1.094266 1.092634 3.208363 4.328883 3.825213 17 O 3.209364 2.581098 2.283966 5.673513 5.435598 18 O 2.510464 3.254443 0.975591 5.380360 4.626560 11 12 13 14 15 11 C 0.000000 12 C 2.787752 0.000000 13 C 1.395265 2.412472 0.000000 14 C 2.427621 1.399929 1.400251 0.000000 15 C 4.525370 3.367977 3.295986 2.502304 0.000000 16 C 3.820580 2.540890 2.533585 1.521496 1.518728 17 O 4.915786 4.355380 3.687048 3.310277 1.209935 18 O 5.175152 3.432782 4.142484 3.103751 1.357553 16 17 18 16 C 0.000000 17 O 2.432151 0.000000 18 O 2.379622 2.254727 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.884329 0.023991 -0.857036 2 1 0 -2.729046 2.152192 -0.287144 3 1 0 -2.706685 -2.143033 -0.530361 4 1 0 -0.416695 2.111018 0.599726 5 1 0 -0.394743 -2.177739 0.359732 6 1 0 1.366794 0.810450 1.701119 7 1 0 1.345405 -0.968463 1.669054 8 1 0 2.987848 1.041703 -1.326496 9 6 0 -2.869984 0.007087 -0.467509 10 6 0 -2.221594 1.201323 -0.147136 11 6 0 -2.209488 -1.208838 -0.282938 12 6 0 -0.920540 1.179001 0.356123 13 6 0 -0.908734 -1.229679 0.221413 14 6 0 -0.253666 -0.036522 0.549996 15 6 0 2.170138 -0.089765 -0.069568 16 6 0 1.173597 -0.066841 1.076256 17 8 0 2.698526 -1.077809 -0.526208 18 8 0 2.385608 1.154719 -0.567344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9188565 0.8377552 0.7301878 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.7110737118 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130034253 A.U. after 12 cycles Convg = 0.9635D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000436141 RMS 0.000092109 Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+02 RLast= 2.83D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00089 0.01002 0.01526 0.01903 0.01943 Eigenvalues --- 0.01957 0.01984 0.01997 0.02002 0.02004 Eigenvalues --- 0.02011 0.03989 0.04758 0.05752 0.06884 Eigenvalues --- 0.09998 0.13281 0.15992 0.15997 0.16000 Eigenvalues --- 0.16002 0.16012 0.17045 0.20935 0.21796 Eigenvalues --- 0.22005 0.22016 0.23565 0.25018 0.29739 Eigenvalues --- 0.34303 0.34429 0.34735 0.38583 0.40123 Eigenvalues --- 0.40338 0.43492 0.43688 0.43815 0.43927 Eigenvalues --- 0.44066 0.44103 0.44489 0.44585 0.45253 Eigenvalues --- 0.49312 0.74350 0.987931000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.46464 -1.12855 1.02835 -0.11651 -0.42239 DIIS coeff's: 0.09836 0.05058 0.03216 -0.00755 0.00091 Cosine: 0.897 > 0.500 Length: 1.331 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01031627 RMS(Int)= 0.00004891 Iteration 2 RMS(Cart)= 0.00006566 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05356 -0.00001 0.00012 -0.00002 0.00010 2.05366 R2 2.05386 -0.00001 0.00010 -0.00002 0.00008 2.05395 R3 2.05376 -0.00001 0.00011 -0.00003 0.00008 2.05384 R4 2.05438 0.00001 0.00016 0.00003 0.00019 2.05458 R5 2.05463 -0.00001 0.00008 -0.00003 0.00006 2.05468 R6 2.06786 0.00003 -0.00020 0.00003 -0.00018 2.06768 R7 2.06478 0.00006 0.00026 -0.00000 0.00025 2.06503 R8 1.84360 0.00029 0.00096 -0.00005 0.00091 1.84451 R9 2.63835 -0.00004 0.00007 -0.00023 -0.00016 2.63819 R10 2.63804 0.00004 0.00009 0.00006 0.00015 2.63820 R11 2.63650 0.00004 -0.00013 0.00030 0.00018 2.63667 R12 2.63667 -0.00001 -0.00021 0.00013 -0.00007 2.63660 R13 2.64548 -0.00001 -0.00013 0.00006 -0.00007 2.64541 R14 2.64609 0.00002 0.00002 0.00004 0.00006 2.64615 R15 2.87521 -0.00020 -0.00005 -0.00040 -0.00045 2.87476 R16 2.86998 0.00037 0.00131 0.00014 0.00145 2.87143 R17 2.28645 -0.00003 0.00012 -0.00000 0.00012 2.28657 R18 2.56540 -0.00044 -0.00146 -0.00007 -0.00153 2.56388 A1 2.09721 0.00001 0.00003 0.00001 0.00003 2.09725 A2 2.09737 0.00000 -0.00009 0.00010 0.00001 2.09738 A3 2.08860 -0.00001 0.00007 -0.00011 -0.00005 2.08855 A4 2.09666 -0.00000 0.00011 -0.00013 -0.00002 2.09663 A5 2.08963 0.00001 -0.00004 0.00016 0.00013 2.08975 A6 2.09690 -0.00001 -0.00007 -0.00004 -0.00011 2.09680 A7 2.09688 -0.00001 0.00002 -0.00016 -0.00013 2.09674 A8 2.08973 -0.00001 0.00002 -0.00005 -0.00002 2.08970 A9 2.09658 0.00002 -0.00005 0.00020 0.00016 2.09674 A10 2.09360 -0.00001 0.00001 -0.00003 -0.00002 2.09358 A11 2.08585 -0.00002 0.00003 -0.00015 -0.00012 2.08573 A12 2.10374 0.00003 -0.00004 0.00017 0.00014 2.10388 A13 2.09408 0.00001 0.00012 0.00016 0.00028 2.09436 A14 2.08518 -0.00001 -0.00006 -0.00011 -0.00017 2.08501 A15 2.10392 0.00000 -0.00006 -0.00005 -0.00011 2.10381 A16 2.07660 -0.00003 0.00014 -0.00017 -0.00003 2.07657 A17 2.10838 0.00001 -0.00037 0.00007 -0.00030 2.10808 A18 2.09790 0.00002 0.00022 0.00012 0.00033 2.09823 A19 2.19398 -0.00020 -0.00098 -0.00072 -0.00167 2.19231 A20 1.94652 0.00017 0.00064 0.00046 0.00113 1.94765 A21 2.14230 0.00003 0.00029 0.00025 0.00057 2.14287 A22 1.90074 -0.00002 0.00034 -0.00067 -0.00033 1.90041 A23 1.92533 -0.00001 0.00028 0.00029 0.00057 1.92590 A24 1.90401 -0.00010 0.00101 -0.00069 0.00033 1.90434 A25 1.93008 0.00001 -0.00004 0.00041 0.00037 1.93045 A26 1.86888 -0.00012 -0.00023 -0.00054 -0.00076 1.86813 A27 1.93358 0.00024 -0.00137 0.00114 -0.00022 1.93335 A28 1.85158 -0.00007 -0.00029 -0.00022 -0.00051 1.85107 D1 -0.00095 -0.00000 0.00016 -0.00046 -0.00029 -0.00124 D2 3.13876 -0.00001 0.00065 -0.00126 -0.00061 3.13815 D3 -3.14078 0.00000 -0.00035 0.00032 -0.00003 -3.14081 D4 -0.00107 -0.00000 0.00014 -0.00049 -0.00035 -0.00142 D5 0.00244 -0.00000 -0.00026 0.00027 0.00001 0.00245 D6 -3.13789 0.00001 -0.00078 0.00140 0.00062 -3.13727 D7 -3.14092 -0.00001 0.00025 -0.00050 -0.00026 -3.14117 D8 0.00193 0.00000 -0.00027 0.00063 0.00036 0.00229 D9 -0.00739 0.00000 0.00074 -0.00056 0.00018 -0.00721 D10 3.13554 0.00000 0.00018 0.00001 0.00018 3.13572 D11 3.13608 0.00001 0.00025 0.00024 0.00049 3.13657 D12 -0.00418 0.00001 -0.00031 0.00081 0.00050 -0.00368 D13 0.00639 0.00001 -0.00011 0.00100 0.00089 0.00728 D14 -3.13790 0.00000 0.00006 0.00004 0.00009 -3.13781 D15 -3.13645 -0.00000 0.00041 -0.00013 0.00028 -3.13618 D16 0.00244 -0.00001 0.00057 -0.00109 -0.00052 0.00192 D17 -3.13182 -0.00001 0.00004 -0.00068 -0.00064 -3.13247 D18 -0.01685 0.00000 -0.00059 0.00017 -0.00041 -0.01726 D19 0.00844 -0.00001 0.00060 -0.00125 -0.00065 0.00779 D20 3.12342 0.00000 -0.00003 -0.00039 -0.00042 3.12300 D21 3.13133 0.00001 -0.00057 0.00043 -0.00013 3.13120 D22 0.01619 -0.00001 0.00007 -0.00042 -0.00035 0.01584 D23 -0.00757 0.00001 -0.00073 0.00139 0.00066 -0.00691 D24 -3.12271 0.00000 -0.00010 0.00054 0.00044 -3.12227 D25 0.49015 -0.00005 -0.00454 -0.00758 -0.01213 0.47802 D26 2.59389 -0.00009 -0.00397 -0.00796 -0.01192 2.58196 D27 -1.61998 -0.00008 -0.00512 -0.00766 -0.01278 -1.63275 D28 -2.67839 -0.00004 -0.00518 -0.00672 -0.01190 -2.69029 D29 -0.57465 -0.00007 -0.00460 -0.00710 -0.01170 -0.58634 D30 1.49467 -0.00007 -0.00575 -0.00679 -0.01255 1.48212 D31 2.47314 -0.00010 0.01383 0.00455 0.01839 2.49152 D32 0.41870 0.00005 0.01301 0.00600 0.01902 0.43772 D33 -1.68735 -0.00003 0.01399 0.00518 0.01917 -1.66817 D34 -0.69779 -0.00000 0.01526 0.00427 0.01953 -0.67826 D35 -2.75223 0.00014 0.01444 0.00572 0.02016 -2.73207 D36 1.42491 0.00007 0.01541 0.00490 0.02031 1.44523 D37 -3.08162 -0.00014 -0.00066 -0.00178 -0.00245 -3.08408 D38 0.03165 -0.00005 0.00066 -0.00207 -0.00140 0.03025 Item Value Threshold Converged? Maximum Force 0.000436 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.042801 0.010000 NO RMS Displacement 0.010332 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487688 0.000000 3 H 2.487894 4.302147 0.000000 4 H 4.301572 2.477204 4.961634 0.000000 5 H 4.302075 4.961650 2.477851 4.295473 0.000000 6 H 5.893884 4.744011 5.506467 2.461509 3.722449 7 H 5.892713 5.490222 4.761525 3.701471 2.497177 8 H 6.981961 5.945537 6.577266 4.084591 4.958691 9 C 1.086752 2.157232 2.157255 3.403582 3.403875 10 C 2.157481 1.086903 3.400966 2.154923 3.874762 11 C 2.157564 3.400975 1.086847 3.874801 2.155408 12 C 3.404422 2.152312 3.874409 1.087235 3.397610 13 C 3.404406 3.874373 2.152198 3.397902 1.087290 14 C 3.894366 3.408829 3.409063 2.154270 2.154227 15 C 6.106476 5.399109 5.304367 3.472727 3.323879 16 C 5.415466 4.691612 4.684943 2.737839 2.725740 17 O 6.667847 6.317859 5.484410 4.604152 3.373321 18 O 6.397905 5.246884 6.075407 3.211305 4.436411 6 7 8 9 10 6 H 0.000000 7 H 1.779154 0.000000 8 H 3.439234 3.961307 0.000000 9 C 4.826911 4.826183 6.027750 0.000000 10 C 4.053661 4.551710 5.368120 1.396072 0.000000 11 C 4.562635 4.065255 5.767162 1.396074 2.413982 12 C 2.676302 3.384397 4.280588 2.419045 1.395268 13 C 3.397703 2.695170 4.771835 2.418969 2.787484 14 C 2.160765 2.162987 3.907873 2.807622 2.427282 15 C 2.143526 2.115638 1.877797 5.056621 4.582786 16 C 1.094172 1.092769 3.209417 4.328715 3.824962 17 O 3.213077 2.582705 2.283382 5.659444 5.429453 18 O 2.505855 3.251439 0.976072 5.399495 4.651198 11 12 13 14 15 11 C 0.000000 12 C 2.787575 0.000000 13 C 1.395227 2.412448 0.000000 14 C 2.427538 1.399892 1.400284 0.000000 15 C 4.520555 3.374331 3.289839 2.502544 0.000000 16 C 3.820452 2.540431 2.533646 1.521257 1.519494 17 O 4.895179 4.353538 3.666728 3.301548 1.209998 18 O 5.186577 3.456690 4.149299 3.116104 1.356745 16 17 18 16 C 0.000000 17 O 2.431879 0.000000 18 O 2.380531 2.254410 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.885151 0.010846 -0.857919 2 1 0 -2.738547 2.146865 -0.299963 3 1 0 -2.698782 -2.149524 -0.518885 4 1 0 -0.426326 2.119828 0.588542 5 1 0 -0.386671 -2.169994 0.371884 6 1 0 1.366187 0.839218 1.686706 7 1 0 1.345056 -0.939810 1.684767 8 1 0 3.007437 1.019251 -1.330282 9 6 0 -2.870696 0.000275 -0.468304 10 6 0 -2.227254 1.198826 -0.154497 11 6 0 -2.205239 -1.211956 -0.276772 12 6 0 -0.926298 1.184414 0.349565 13 6 0 -0.904717 -1.224890 0.228336 14 6 0 -0.254476 -0.027235 0.550213 15 6 0 2.169324 -0.091433 -0.069303 16 6 0 1.172585 -0.048321 1.076784 17 8 0 2.682405 -1.090477 -0.519584 18 8 0 2.404774 1.146133 -0.573040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9176619 0.8373277 0.7297730 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.6454294899 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130043955 A.U. after 10 cycles Convg = 0.8583D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000160350 RMS 0.000036305 Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.38D+00 RLast= 5.64D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00066 0.00501 0.01531 0.01915 0.01943 Eigenvalues --- 0.01958 0.01984 0.01998 0.02002 0.02009 Eigenvalues --- 0.02020 0.03799 0.04916 0.05763 0.06760 Eigenvalues --- 0.09818 0.13269 0.15993 0.15995 0.16000 Eigenvalues --- 0.16004 0.16013 0.17035 0.21065 0.21997 Eigenvalues --- 0.22009 0.22508 0.23559 0.25075 0.29533 Eigenvalues --- 0.33950 0.34298 0.34669 0.38412 0.40122 Eigenvalues --- 0.40330 0.43479 0.43728 0.43819 0.43928 Eigenvalues --- 0.44067 0.44113 0.44497 0.44811 0.47090 Eigenvalues --- 0.49560 0.74505 0.988601000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.04063 -0.59761 -1.43656 1.75981 -0.53889 DIIS coeff's: -0.41931 0.04222 0.11591 0.03985 -0.00256 DIIS coeff's: -0.00349 Cosine: 0.900 > 0.500 Length: 1.346 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02049304 RMS(Int)= 0.00013367 Iteration 2 RMS(Cart)= 0.00019162 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05366 -0.00005 -0.00025 0.00013 -0.00013 2.05354 R2 2.05395 -0.00004 -0.00031 0.00017 -0.00014 2.05381 R3 2.05384 -0.00004 -0.00030 0.00017 -0.00014 2.05371 R4 2.05458 -0.00003 -0.00014 0.00018 0.00004 2.05462 R5 2.05468 -0.00004 -0.00028 0.00011 -0.00017 2.05451 R6 2.06768 0.00003 -0.00009 -0.00003 -0.00012 2.06757 R7 2.06503 0.00003 0.00065 -0.00019 0.00046 2.06550 R8 1.84451 -0.00010 0.00052 -0.00009 0.00043 1.84494 R9 2.63819 -0.00000 0.00002 -0.00020 -0.00018 2.63802 R10 2.63820 0.00002 0.00023 0.00005 0.00028 2.63847 R11 2.63667 -0.00000 -0.00003 0.00025 0.00021 2.63689 R12 2.63660 -0.00004 -0.00025 0.00000 -0.00025 2.63635 R13 2.64541 -0.00002 -0.00022 0.00005 -0.00017 2.64524 R14 2.64615 0.00004 0.00004 0.00021 0.00025 2.64640 R15 2.87476 -0.00016 -0.00089 -0.00039 -0.00129 2.87347 R16 2.87143 0.00003 0.00180 -0.00045 0.00135 2.87278 R17 2.28657 0.00002 0.00030 -0.00011 0.00019 2.28676 R18 2.56388 -0.00000 -0.00155 -0.00007 -0.00162 2.56226 A1 2.09725 0.00000 0.00016 -0.00010 0.00006 2.09731 A2 2.09738 -0.00001 -0.00009 0.00003 -0.00007 2.09732 A3 2.08855 0.00001 -0.00007 0.00007 0.00000 2.08856 A4 2.09663 0.00001 0.00013 -0.00005 0.00008 2.09672 A5 2.08975 -0.00000 0.00001 0.00007 0.00007 2.08983 A6 2.09680 -0.00000 -0.00014 -0.00002 -0.00016 2.09664 A7 2.09674 0.00000 -0.00007 -0.00003 -0.00010 2.09664 A8 2.08970 0.00000 -0.00001 -0.00004 -0.00005 2.08966 A9 2.09674 -0.00000 0.00007 0.00007 0.00015 2.09688 A10 2.09358 -0.00001 -0.00020 0.00008 -0.00012 2.09346 A11 2.08573 0.00001 -0.00000 -0.00003 -0.00003 2.08569 A12 2.10388 0.00000 0.00020 -0.00005 0.00015 2.10403 A13 2.09436 0.00000 0.00006 0.00029 0.00035 2.09471 A14 2.08501 -0.00000 -0.00005 -0.00017 -0.00021 2.08480 A15 2.10381 0.00000 -0.00002 -0.00013 -0.00015 2.10366 A16 2.07657 -0.00000 -0.00005 0.00005 0.00000 2.07657 A17 2.10808 0.00002 -0.00032 0.00009 -0.00022 2.10785 A18 2.09823 -0.00002 0.00036 -0.00015 0.00021 2.09845 A19 2.19231 -0.00000 -0.00171 -0.00007 -0.00178 2.19052 A20 1.94765 0.00003 0.00142 -0.00007 0.00135 1.94901 A21 2.14287 -0.00003 0.00030 0.00013 0.00043 2.14330 A22 1.90041 -0.00001 -0.00129 0.00040 -0.00090 1.89951 A23 1.92590 -0.00002 0.00098 -0.00023 0.00076 1.92666 A24 1.90434 -0.00002 0.00072 0.00015 0.00088 1.90521 A25 1.93045 0.00001 0.00045 0.00019 0.00066 1.93111 A26 1.86813 -0.00007 -0.00091 -0.00059 -0.00148 1.86664 A27 1.93335 0.00010 -0.00009 0.00007 0.00001 1.93336 A28 1.85107 0.00003 -0.00079 0.00043 -0.00036 1.85071 D1 -0.00124 0.00000 -0.00007 -0.00012 -0.00019 -0.00143 D2 3.13815 0.00001 0.00025 -0.00028 -0.00002 3.13813 D3 -3.14081 -0.00000 -0.00045 0.00032 -0.00013 -3.14094 D4 -0.00142 0.00000 -0.00013 0.00017 0.00004 -0.00138 D5 0.00245 -0.00000 -0.00047 0.00047 -0.00000 0.00245 D6 -3.13727 -0.00001 -0.00041 0.00039 -0.00002 -3.13729 D7 -3.14117 0.00000 -0.00008 0.00002 -0.00006 -3.14123 D8 0.00229 -0.00001 -0.00002 -0.00006 -0.00008 0.00221 D9 -0.00721 0.00001 0.00096 -0.00018 0.00078 -0.00643 D10 3.13572 -0.00000 0.00051 -0.00044 0.00007 3.13579 D11 3.13657 0.00000 0.00064 -0.00002 0.00061 3.13718 D12 -0.00368 -0.00001 0.00019 -0.00029 -0.00010 -0.00378 D13 0.00728 -0.00000 0.00041 0.00058 0.00099 0.00827 D14 -3.13781 0.00000 0.00018 -0.00002 0.00016 -3.13765 D15 -3.13618 0.00001 0.00036 0.00065 0.00101 -3.13517 D16 0.00192 0.00001 0.00012 0.00006 0.00017 0.00209 D17 -3.13247 0.00000 -0.00054 0.00002 -0.00051 -3.13298 D18 -0.01726 -0.00000 -0.00069 -0.00020 -0.00089 -0.01816 D19 0.00779 0.00001 -0.00009 0.00028 0.00019 0.00798 D20 3.12300 0.00000 -0.00025 0.00006 -0.00019 3.12281 D21 3.13120 -0.00001 -0.00029 -0.00076 -0.00105 3.13015 D22 0.01584 -0.00000 -0.00012 -0.00054 -0.00067 0.01517 D23 -0.00691 -0.00001 -0.00006 -0.00017 -0.00023 -0.00714 D24 -3.12227 -0.00001 0.00011 0.00005 0.00016 -3.12212 D25 0.47802 -0.00005 -0.01499 -0.01242 -0.02741 0.45060 D26 2.58196 -0.00007 -0.01567 -0.01194 -0.02761 2.55436 D27 -1.63275 -0.00008 -0.01652 -0.01250 -0.02902 -1.66178 D28 -2.69029 -0.00006 -0.01516 -0.01264 -0.02780 -2.71809 D29 -0.58634 -0.00008 -0.01584 -0.01216 -0.02799 -0.61434 D30 1.48212 -0.00008 -0.01669 -0.01272 -0.02941 1.45271 D31 2.49152 -0.00002 0.02282 0.00483 0.02767 2.51919 D32 0.43772 0.00004 0.02449 0.00460 0.02909 0.46681 D33 -1.66817 0.00000 0.02450 0.00469 0.02920 -1.63897 D34 -0.67826 -0.00003 0.02357 0.00422 0.02779 -0.65047 D35 -2.73207 0.00003 0.02524 0.00399 0.02921 -2.70286 D36 1.44523 -0.00001 0.02525 0.00408 0.02932 1.47455 D37 -3.08408 -0.00004 -0.00314 -0.00069 -0.00385 -3.08793 D38 0.03025 -0.00005 -0.00252 -0.00128 -0.00378 0.02648 Item Value Threshold Converged? Maximum Force 0.000160 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.074029 0.010000 NO RMS Displacement 0.020528 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487660 0.000000 3 H 2.487812 4.302054 0.000000 4 H 4.301493 2.477245 4.961433 0.000000 5 H 4.302131 4.961695 2.477933 4.295314 0.000000 6 H 5.893503 4.738086 5.510943 2.450223 3.729463 7 H 5.893253 5.484358 4.769278 3.692023 2.511379 8 H 7.008915 5.999610 6.572495 4.142932 4.934720 9 C 1.086685 2.157135 2.157266 3.403477 3.404035 10 C 2.157379 1.086827 3.400886 2.154968 3.874883 11 C 2.157599 3.401001 1.086775 3.874671 2.155432 12 C 3.404337 2.152395 3.874184 1.087257 3.397457 13 C 3.404382 3.874512 2.151993 3.397965 1.087201 14 C 3.894308 3.408863 3.408927 2.154187 2.154141 15 C 6.105917 5.414970 5.287271 3.498042 3.296746 16 C 5.414725 4.690860 4.684389 2.737043 2.725456 17 O 6.645063 6.320078 5.439010 4.622222 3.319191 18 O 6.426595 5.296611 6.079046 3.267006 4.422313 6 7 8 9 10 6 H 0.000000 7 H 1.778730 0.000000 8 H 3.434971 3.956918 0.000000 9 C 4.826586 4.826769 6.052863 0.000000 10 C 4.049746 4.547981 5.410363 1.395978 0.000000 11 C 4.565565 4.070483 5.772024 1.396220 2.414028 12 C 2.670419 3.378804 4.322309 2.418950 1.395380 13 C 3.402068 2.702811 4.767910 2.419085 2.787699 14 C 2.160668 2.163049 3.922285 2.807632 2.427404 15 C 2.144748 2.115323 1.876974 5.056189 4.593283 16 C 1.094108 1.093014 3.210379 4.328043 3.824311 17 O 3.218745 2.585412 2.282680 5.638012 5.424332 18 O 2.499505 3.246488 0.976301 5.426811 4.692337 11 12 13 14 15 11 C 0.000000 12 C 2.787422 0.000000 13 C 1.395096 2.412484 0.000000 14 C 2.427436 1.399801 1.400414 0.000000 15 C 4.509158 3.388684 3.274684 2.502578 0.000000 16 C 3.819819 2.539592 2.533314 1.520577 1.520209 17 O 4.859154 4.355793 3.629259 3.288322 1.210099 18 O 5.197532 3.498417 4.151986 3.133576 1.355888 16 17 18 16 C 0.000000 17 O 2.431524 0.000000 18 O 2.381537 2.253996 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.885802 0.021102 -0.859035 2 1 0 2.762230 -2.131913 -0.319992 3 1 0 2.676622 2.165505 -0.500383 4 1 0 0.450399 -2.137279 0.570036 5 1 0 0.364308 2.153406 0.390239 6 1 0 -1.364118 -0.899433 1.655787 7 1 0 -1.345264 0.878172 1.716195 8 1 0 -3.034959 -0.975043 -1.344479 9 6 0 2.871492 0.017286 -0.469106 10 6 0 2.241053 -1.190741 -0.165839 11 6 0 2.193136 1.220710 -0.266536 12 6 0 0.940094 -1.194508 0.338716 13 6 0 0.892836 1.215447 0.238920 14 6 0 0.255529 0.007986 0.550426 15 6 0 -2.168137 0.092837 -0.067262 16 6 0 -1.170928 0.008786 1.077091 17 8 0 -2.659264 1.111396 -0.498160 18 8 0 -2.431421 -1.129062 -0.592693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9169000 0.8367899 0.7293456 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.5842121356 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130057567 A.U. after 15 cycles Convg = 0.6356D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000420730 RMS 0.000075336 Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.20D+00 RLast= 9.89D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00025 0.00260 0.01533 0.01916 0.01943 Eigenvalues --- 0.01958 0.01985 0.01998 0.02003 0.02009 Eigenvalues --- 0.02022 0.04020 0.05153 0.05795 0.06973 Eigenvalues --- 0.10143 0.13371 0.15992 0.15993 0.16000 Eigenvalues --- 0.16004 0.16014 0.17052 0.21317 0.22006 Eigenvalues --- 0.22007 0.23550 0.24037 0.25715 0.29716 Eigenvalues --- 0.34253 0.34435 0.34651 0.40111 0.40319 Eigenvalues --- 0.40492 0.43476 0.43750 0.43834 0.43928 Eigenvalues --- 0.44067 0.44192 0.44494 0.44848 0.48400 Eigenvalues --- 0.53676 0.77653 1.002551000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cosine: 0.106 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.01690 3.26560 -2.37077 -0.06473 0.36960 DIIS coeff's: -0.34452 0.12620 0.00173 Cosine: 0.666 > 0.500 Length: 0.583 GDIIS step was calculated using 8 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01285786 RMS(Int)= 0.00004262 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05354 0.00000 -0.00005 -0.00001 -0.00006 2.05347 R2 2.05381 0.00001 -0.00008 0.00001 -0.00007 2.05373 R3 2.05371 0.00001 -0.00009 0.00003 -0.00006 2.05364 R4 2.05462 -0.00001 -0.00002 0.00009 0.00006 2.05468 R5 2.05451 -0.00000 -0.00006 -0.00001 -0.00007 2.05445 R6 2.06757 -0.00003 -0.00007 0.00017 0.00010 2.06767 R7 2.06550 -0.00001 0.00019 0.00012 0.00031 2.06580 R8 1.84494 -0.00025 0.00074 -0.00021 0.00053 1.84547 R9 2.63802 -0.00000 -0.00009 -0.00002 -0.00011 2.63790 R10 2.63847 -0.00000 0.00009 0.00009 0.00018 2.63866 R11 2.63689 -0.00001 0.00018 -0.00008 0.00011 2.63699 R12 2.63635 -0.00004 0.00015 -0.00035 -0.00020 2.63615 R13 2.64524 -0.00003 0.00008 -0.00020 -0.00012 2.64512 R14 2.64640 0.00004 -0.00005 0.00025 0.00021 2.64661 R15 2.87347 0.00008 -0.00024 -0.00107 -0.00131 2.87217 R16 2.87278 -0.00029 0.00137 0.00002 0.00139 2.87417 R17 2.28676 0.00007 -0.00014 0.00027 0.00013 2.28688 R18 2.56226 0.00042 -0.00051 -0.00072 -0.00123 2.56102 A1 2.09731 -0.00001 0.00006 0.00001 0.00006 2.09738 A2 2.09732 -0.00001 0.00009 -0.00016 -0.00006 2.09725 A3 2.08856 0.00001 -0.00015 0.00015 0.00000 2.08856 A4 2.09672 0.00000 -0.00013 0.00020 0.00008 2.09679 A5 2.08983 -0.00001 0.00017 -0.00014 0.00004 2.08987 A6 2.09664 0.00001 -0.00005 -0.00007 -0.00012 2.09652 A7 2.09664 0.00001 -0.00018 0.00012 -0.00005 2.09659 A8 2.08966 0.00001 -0.00000 -0.00003 -0.00003 2.08963 A9 2.09688 -0.00002 0.00018 -0.00009 0.00009 2.09697 A10 2.09346 -0.00001 -0.00003 -0.00008 -0.00011 2.09335 A11 2.08569 0.00003 -0.00020 0.00016 -0.00004 2.08565 A12 2.10403 -0.00002 0.00023 -0.00008 0.00015 2.10418 A13 2.09471 0.00001 0.00005 0.00012 0.00017 2.09488 A14 2.08480 -0.00002 -0.00005 -0.00006 -0.00012 2.08468 A15 2.10366 0.00001 0.00000 -0.00006 -0.00005 2.10361 A16 2.07657 0.00001 -0.00020 0.00013 -0.00007 2.07650 A17 2.10785 0.00007 -0.00016 0.00010 -0.00005 2.10780 A18 2.09845 -0.00008 0.00039 -0.00027 0.00012 2.09857 A19 2.19052 0.00012 -0.00125 -0.00007 -0.00132 2.18920 A20 1.94901 -0.00008 0.00087 0.00018 0.00105 1.95006 A21 2.14330 -0.00004 0.00047 -0.00017 0.00030 2.14360 A22 1.89951 0.00001 -0.00075 -0.00030 -0.00105 1.89847 A23 1.92666 -0.00001 0.00064 -0.00021 0.00043 1.92709 A24 1.90521 0.00007 -0.00121 0.00096 -0.00026 1.90496 A25 1.93111 -0.00002 0.00039 0.00045 0.00084 1.93195 A26 1.86664 0.00005 -0.00032 -0.00125 -0.00157 1.86507 A27 1.93336 -0.00011 0.00116 0.00032 0.00149 1.93484 A28 1.85071 0.00012 -0.00096 0.00075 -0.00020 1.85051 D1 -0.00143 0.00000 -0.00044 0.00037 -0.00007 -0.00150 D2 3.13813 0.00001 -0.00130 0.00150 0.00020 3.13833 D3 -3.14094 -0.00000 0.00008 -0.00011 -0.00004 -3.14097 D4 -0.00138 0.00000 -0.00078 0.00101 0.00023 -0.00115 D5 0.00245 0.00000 -0.00011 0.00006 -0.00005 0.00240 D6 -3.13729 -0.00001 0.00136 -0.00163 -0.00027 -3.13756 D7 -3.14123 0.00001 -0.00063 0.00055 -0.00008 -3.14132 D8 0.00221 -0.00000 0.00084 -0.00114 -0.00030 0.00192 D9 -0.00643 0.00001 -0.00050 0.00107 0.00057 -0.00586 D10 3.13579 -0.00000 0.00042 -0.00038 0.00004 3.13583 D11 3.13718 0.00000 0.00036 -0.00006 0.00031 3.13749 D12 -0.00378 -0.00001 0.00129 -0.00151 -0.00022 -0.00400 D13 0.00827 -0.00000 0.00071 -0.00031 0.00041 0.00868 D14 -3.13765 -0.00000 0.00007 0.00007 0.00014 -3.13751 D15 -3.13517 0.00001 -0.00075 0.00137 0.00062 -3.13455 D16 0.00209 0.00000 -0.00140 0.00175 0.00036 0.00245 D17 -3.13298 -0.00000 -0.00089 0.00064 -0.00025 -3.13323 D18 -0.01816 -0.00000 0.00053 -0.00095 -0.00042 -0.01858 D19 0.00798 0.00001 -0.00181 0.00208 0.00027 0.00826 D20 3.12281 0.00000 -0.00039 0.00049 0.00010 3.12291 D21 3.13015 -0.00001 0.00123 -0.00183 -0.00060 3.12955 D22 0.01517 -0.00001 -0.00018 -0.00025 -0.00043 0.01474 D23 -0.00714 -0.00001 0.00187 -0.00221 -0.00034 -0.00748 D24 -3.12212 -0.00001 0.00047 -0.00063 -0.00017 -3.12228 D25 0.45060 -0.00008 0.00137 -0.01933 -0.01796 0.43264 D26 2.55436 -0.00008 0.00110 -0.01954 -0.01844 2.53592 D27 -1.66178 -0.00009 0.00170 -0.02061 -0.01891 -1.68069 D28 -2.71809 -0.00008 0.00280 -0.02093 -0.01814 -2.73623 D29 -0.61434 -0.00008 0.00253 -0.02115 -0.01861 -0.63295 D30 1.45271 -0.00009 0.00313 -0.02222 -0.01909 1.43362 D31 2.51919 0.00006 -0.00013 0.00760 0.00747 2.52667 D32 0.46681 -0.00002 0.00157 0.00814 0.00971 0.47651 D33 -1.63897 0.00003 0.00060 0.00819 0.00880 -1.63017 D34 -0.65047 -0.00002 0.00322 0.00547 0.00868 -0.64179 D35 -2.70286 -0.00010 0.00492 0.00600 0.01092 -2.69194 D36 1.47455 -0.00005 0.00395 0.00605 0.01001 1.48456 D37 -3.08793 0.00007 -0.00345 -0.00128 -0.00473 -3.09266 D38 0.02648 -0.00000 -0.00026 -0.00334 -0.00359 0.02288 Item Value Threshold Converged? Maximum Force 0.000421 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.044251 0.010000 NO RMS Displacement 0.012860 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487699 0.000000 3 H 2.487766 4.302038 0.000000 4 H 4.301450 2.477231 4.961314 0.000000 5 H 4.302134 4.961738 2.477924 4.295255 0.000000 6 H 5.893043 4.734139 5.513532 2.443023 3.733769 7 H 5.893723 5.480364 4.774693 3.685578 2.521282 8 H 7.023996 6.033331 6.566704 4.180551 4.917091 9 C 1.086651 2.157097 2.157294 3.403400 3.404118 10 C 2.157337 1.086788 3.400855 2.154981 3.874965 11 C 2.157620 3.401040 1.086742 3.874585 2.155411 12 C 3.404281 2.152438 3.874030 1.087291 3.397368 13 C 3.404345 3.874592 2.151850 3.398001 1.087166 14 C 3.894314 3.408902 3.408878 2.154135 2.154138 15 C 6.107477 5.426937 5.277887 3.515436 3.280204 16 C 5.414039 4.690203 4.683810 2.736464 2.725147 17 O 6.640330 6.329187 5.419498 4.637697 3.290972 18 O 6.438851 5.323766 6.075499 3.300375 4.409221 6 7 8 9 10 6 H 0.000000 7 H 1.778239 0.000000 8 H 3.433831 3.954577 0.000000 9 C 4.826148 4.827250 6.066986 0.000000 10 C 4.047063 4.545464 5.436249 1.395919 0.000000 11 C 4.567175 4.074160 5.772827 1.396318 2.414062 12 C 2.666549 3.375020 4.348417 2.418868 1.395437 13 C 3.404641 2.708194 4.763340 2.419138 2.787818 14 C 2.160409 2.163167 3.930537 2.807671 2.427504 15 C 2.145244 2.114899 1.876472 5.057785 4.601837 16 C 1.094162 1.093175 3.211459 4.327390 3.823703 17 O 3.220133 2.585147 2.282202 5.633596 5.428982 18 O 2.498082 3.244414 0.976580 5.438539 4.713750 11 12 13 14 15 11 C 0.000000 12 C 2.787301 0.000000 13 C 1.394991 2.412476 0.000000 14 C 2.427403 1.399739 1.400524 0.000000 15 C 4.503530 3.399402 3.266280 2.503898 0.000000 16 C 3.819181 2.538891 2.532887 1.519885 1.520945 17 O 4.845320 4.363147 3.612848 3.285376 1.210166 18 O 5.198923 3.521325 4.149025 3.141259 1.355235 16 17 18 16 C 0.000000 17 O 2.431440 0.000000 18 O 2.382481 2.253655 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.886926 0.042461 -0.858766 2 1 0 2.779781 -2.120904 -0.327043 3 1 0 2.661329 2.176293 -0.493185 4 1 0 0.467973 -2.146790 0.562645 5 1 0 0.348704 2.143577 0.396086 6 1 0 -1.361689 -0.935040 1.636126 7 1 0 -1.345847 0.840488 1.732993 8 1 0 -3.048929 -0.949821 -1.354560 9 6 0 2.872649 0.029510 -0.469041 10 6 0 2.251481 -1.184258 -0.169867 11 6 0 2.185011 1.227106 -0.262591 12 6 0 0.950367 -1.199518 0.334231 13 6 0 0.884691 1.210310 0.242272 14 6 0 0.256560 -0.003093 0.549796 15 6 0 -2.168644 0.091890 -0.065729 16 6 0 -1.169334 -0.015105 1.075851 17 8 0 -2.654302 1.120438 -0.478921 18 8 0 -2.441316 -1.119352 -0.609057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9187880 0.8358458 0.7286638 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.5144852120 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130063137 A.U. after 10 cycles Convg = 0.8589D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000735254 RMS 0.000145372 Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 5.13D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00020 0.00195 0.01542 0.01916 0.01943 Eigenvalues --- 0.01958 0.01985 0.01998 0.02004 0.02009 Eigenvalues --- 0.02030 0.04028 0.05160 0.05764 0.07169 Eigenvalues --- 0.10255 0.13327 0.15990 0.15994 0.16001 Eigenvalues --- 0.16007 0.16015 0.17073 0.21190 0.21998 Eigenvalues --- 0.22011 0.23542 0.23985 0.25637 0.29150 Eigenvalues --- 0.34187 0.34623 0.34819 0.37970 0.40162 Eigenvalues --- 0.40330 0.43481 0.43680 0.43833 0.43900 Eigenvalues --- 0.43929 0.44069 0.44466 0.44495 0.44892 Eigenvalues --- 0.51250 0.67463 0.996541000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.08219 -0.19908 0.11690 Cosine: 1.000 > 0.500 Length: 0.970 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02679065 RMS(Int)= 0.00018167 Iteration 2 RMS(Cart)= 0.00027962 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05347 0.00002 0.00001 -0.00043 -0.00042 2.05305 R2 2.05373 0.00003 0.00001 -0.00044 -0.00043 2.05330 R3 2.05364 0.00003 0.00001 -0.00044 -0.00043 2.05322 R4 2.05468 -0.00002 0.00000 -0.00035 -0.00035 2.05434 R5 2.05445 0.00001 0.00001 -0.00043 -0.00042 2.05403 R6 2.06767 -0.00008 0.00002 0.00002 0.00004 2.06771 R7 2.06580 -0.00003 -0.00003 0.00054 0.00051 2.06631 R8 1.84547 -0.00047 -0.00001 -0.00086 -0.00087 1.84460 R9 2.63790 -0.00000 0.00001 -0.00023 -0.00022 2.63768 R10 2.63866 -0.00003 -0.00002 0.00027 0.00026 2.63892 R11 2.63699 0.00000 -0.00002 0.00031 0.00030 2.63729 R12 2.63615 -0.00002 0.00001 -0.00022 -0.00020 2.63595 R13 2.64512 -0.00003 0.00001 -0.00024 -0.00023 2.64489 R14 2.64661 0.00004 -0.00001 0.00041 0.00039 2.64700 R15 2.87217 0.00032 0.00004 -0.00130 -0.00125 2.87091 R16 2.87417 -0.00061 -0.00004 -0.00005 -0.00009 2.87408 R17 2.28688 0.00013 -0.00001 0.00010 0.00009 2.28697 R18 2.56102 0.00074 0.00009 0.00006 0.00015 2.56117 A1 2.09738 -0.00001 -0.00000 0.00009 0.00008 2.09746 A2 2.09725 -0.00000 0.00000 -0.00001 -0.00001 2.09725 A3 2.08856 0.00001 -0.00000 -0.00008 -0.00008 2.08848 A4 2.09679 -0.00001 -0.00000 0.00002 0.00002 2.09681 A5 2.08987 -0.00002 -0.00001 -0.00000 -0.00001 2.08986 A6 2.09652 0.00003 0.00001 -0.00002 -0.00001 2.09651 A7 2.09659 0.00002 0.00001 -0.00006 -0.00005 2.09654 A8 2.08963 0.00001 0.00000 -0.00001 -0.00000 2.08962 A9 2.09697 -0.00003 -0.00001 0.00007 0.00006 2.09702 A10 2.09335 -0.00000 0.00000 -0.00035 -0.00035 2.09300 A11 2.08565 0.00005 0.00000 0.00017 0.00017 2.08583 A12 2.10418 -0.00004 -0.00001 0.00018 0.00017 2.10436 A13 2.09488 0.00001 -0.00003 0.00030 0.00027 2.09515 A14 2.08468 -0.00003 0.00001 -0.00038 -0.00036 2.08432 A15 2.10361 0.00002 0.00001 0.00007 0.00009 2.10370 A16 2.07650 0.00001 -0.00001 -0.00022 -0.00022 2.07628 A17 2.10780 0.00013 0.00002 0.00078 0.00080 2.10860 A18 2.09857 -0.00014 -0.00002 -0.00052 -0.00054 2.09803 A19 2.18920 0.00025 0.00010 -0.00062 -0.00052 2.18868 A20 1.95006 -0.00020 -0.00007 0.00091 0.00083 1.95089 A21 2.14360 -0.00005 -0.00003 -0.00028 -0.00030 2.14330 A22 1.89847 0.00003 0.00002 -0.00170 -0.00168 1.89679 A23 1.92709 0.00001 -0.00005 0.00065 0.00060 1.92769 A24 1.90496 0.00016 -0.00012 0.00037 0.00024 1.90520 A25 1.93195 -0.00004 -0.00001 0.00032 0.00031 1.93227 A26 1.86507 0.00017 0.00004 -0.00145 -0.00140 1.86367 A27 1.93484 -0.00032 0.00012 0.00168 0.00180 1.93664 A28 1.85051 0.00017 0.00003 0.00004 0.00006 1.85057 D1 -0.00150 0.00000 0.00002 -0.00016 -0.00014 -0.00164 D2 3.13833 0.00000 0.00002 -0.00035 -0.00033 3.13799 D3 -3.14097 -0.00000 0.00001 -0.00003 -0.00001 -3.14099 D4 -0.00115 -0.00000 0.00001 -0.00022 -0.00020 -0.00135 D5 0.00240 0.00000 -0.00000 -0.00006 -0.00006 0.00233 D6 -3.13756 -0.00000 -0.00002 0.00054 0.00052 -3.13703 D7 -3.14132 0.00001 0.00000 -0.00020 -0.00020 -3.14151 D8 0.00192 0.00001 -0.00002 0.00041 0.00039 0.00231 D9 -0.00586 0.00001 -0.00004 0.00099 0.00094 -0.00492 D10 3.13583 -0.00000 -0.00000 0.00026 0.00026 3.13609 D11 3.13749 0.00001 -0.00005 0.00118 0.00113 3.13862 D12 -0.00400 -0.00000 -0.00001 0.00045 0.00044 -0.00356 D13 0.00868 -0.00000 -0.00008 0.00101 0.00092 0.00960 D14 -3.13751 -0.00001 -0.00001 -0.00024 -0.00024 -3.13775 D15 -3.13455 -0.00000 -0.00007 0.00040 0.00034 -3.13421 D16 0.00245 -0.00001 0.00001 -0.00084 -0.00083 0.00162 D17 -3.13323 -0.00001 0.00004 -0.00159 -0.00155 -3.13478 D18 -0.01858 -0.00000 0.00007 0.00014 0.00021 -0.01837 D19 0.00826 0.00000 0.00000 -0.00087 -0.00087 0.00739 D20 3.12291 0.00001 0.00003 0.00086 0.00089 3.12380 D21 3.12955 -0.00000 0.00007 -0.00018 -0.00010 3.12944 D22 0.01474 -0.00001 0.00004 -0.00191 -0.00187 0.01288 D23 -0.00748 0.00000 -0.00000 0.00106 0.00106 -0.00642 D24 -3.12228 -0.00001 -0.00003 -0.00068 -0.00071 -3.12299 D25 0.43264 -0.00010 0.00173 -0.04148 -0.03975 0.39289 D26 2.53592 -0.00008 0.00171 -0.04296 -0.04125 2.49466 D27 -1.68069 -0.00010 0.00184 -0.04349 -0.04166 -1.72235 D28 -2.73623 -0.00009 0.00176 -0.03973 -0.03797 -2.77419 D29 -0.63295 -0.00007 0.00174 -0.04121 -0.03947 -0.67242 D30 1.43362 -0.00010 0.00187 -0.04174 -0.03987 1.39375 D31 2.52667 0.00015 -0.00262 0.00866 0.00604 2.53271 D32 0.47651 -0.00006 -0.00260 0.01127 0.00867 0.48518 D33 -1.63017 0.00007 -0.00269 0.01081 0.00812 -1.62205 D34 -0.64179 0.00000 -0.00254 0.00880 0.00626 -0.63552 D35 -2.69194 -0.00021 -0.00252 0.01140 0.00889 -2.68306 D36 1.48456 -0.00008 -0.00261 0.01094 0.00834 1.49290 D37 -3.09266 0.00019 0.00006 -0.00446 -0.00440 -3.09706 D38 0.02288 0.00005 0.00015 -0.00433 -0.00419 0.01870 Item Value Threshold Converged? Maximum Force 0.000735 0.002500 YES RMS Force 0.000145 0.001667 YES Maximum Displacement 0.071956 0.010000 NO RMS Displacement 0.026788 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487452 0.000000 3 H 2.487621 4.301628 0.000000 4 H 4.300987 2.476842 4.960829 0.000000 5 H 4.301926 4.961281 2.477846 4.294848 0.000000 6 H 5.892811 4.727490 5.518736 2.430442 3.741504 7 H 5.893197 5.470718 4.784735 3.671806 2.540992 8 H 7.038960 6.089873 6.538752 4.251142 4.869539 9 C 1.086428 2.156813 2.157196 3.403103 3.404088 10 C 2.157098 1.086559 3.400579 2.154757 3.874738 11 C 2.157554 3.400829 1.086515 3.874327 2.155296 12 C 3.404157 2.152383 3.873725 1.087108 3.396956 13 C 3.404166 3.874358 2.151563 3.397888 1.086946 14 C 3.894327 3.408778 3.408818 2.153982 2.153921 15 C 6.109816 5.451978 5.255923 3.552653 3.242530 16 C 5.413402 4.690017 4.682738 2.736991 2.723844 17 O 6.637259 6.353567 5.384724 4.673397 3.236033 18 O 6.451014 5.369387 6.054955 3.363642 4.372539 6 7 8 9 10 6 H 0.000000 7 H 1.777408 0.000000 8 H 3.432468 3.952131 0.000000 9 C 4.826119 4.827029 6.080845 0.000000 10 C 4.042833 4.539055 5.476127 1.395802 0.000000 11 C 4.570802 4.080792 5.759285 1.396454 2.414023 12 C 2.659951 3.366376 4.391757 2.418898 1.395594 13 C 3.409625 2.718449 4.741401 2.419201 2.787813 14 C 2.160273 2.163010 3.937331 2.807908 2.427656 15 C 2.145396 2.113999 1.876254 5.060160 4.619283 16 C 1.094183 1.093446 3.211631 4.326977 3.823595 17 O 3.221199 2.584911 2.281917 5.630796 5.444145 18 O 2.497306 3.242812 0.976123 5.450142 4.746756 11 12 13 14 15 11 C 0.000000 12 C 2.787223 0.000000 13 C 1.394883 2.412392 0.000000 14 C 2.427550 1.399618 1.400732 0.000000 15 C 4.489865 3.421602 3.246401 2.504864 0.000000 16 C 3.818389 2.538778 2.532092 1.519221 1.520897 17 O 4.822445 4.382878 3.583651 3.282832 1.210211 18 O 5.189095 3.559545 4.132071 3.147920 1.355315 16 17 18 16 C 0.000000 17 O 2.431112 0.000000 18 O 2.383174 2.253579 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.888216 0.089785 -0.856088 2 1 0 2.818624 -2.094689 -0.335066 3 1 0 2.624912 2.200028 -0.482997 4 1 0 0.507405 -2.164991 0.552667 5 1 0 0.312227 2.122814 0.403144 6 1 0 -1.357142 -1.006129 1.595524 7 1 0 -1.346647 0.763103 1.765480 8 1 0 -3.060659 -0.901642 -1.382555 9 6 0 2.874026 0.057317 -0.467902 10 6 0 2.273929 -1.168306 -0.174651 11 6 0 2.165091 1.241848 -0.257231 12 6 0 0.972621 -1.208484 0.328009 13 6 0 0.864935 1.200118 0.246307 14 6 0 0.257461 -0.025566 0.547510 15 6 0 -2.169661 0.088436 -0.061118 16 6 0 -1.167552 -0.063773 1.072785 17 8 0 -2.652887 1.133400 -0.434152 18 8 0 -2.448618 -1.100628 -0.648644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9227812 0.8345132 0.7279489 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4486809956 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130081963 A.U. after 11 cycles Convg = 0.8839D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000647088 RMS 0.000163608 Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 1.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00000 0.00176 0.01546 0.01939 0.01946 Eigenvalues --- 0.01959 0.01985 0.01998 0.02004 0.02010 Eigenvalues --- 0.02080 0.04355 0.05034 0.05764 0.07823 Eigenvalues --- 0.11373 0.13255 0.15988 0.15992 0.16000 Eigenvalues --- 0.16007 0.16022 0.17083 0.20842 0.22002 Eigenvalues --- 0.22018 0.23361 0.24841 0.25754 0.29012 Eigenvalues --- 0.33806 0.34533 0.35220 0.37671 0.40162 Eigenvalues --- 0.40329 0.43461 0.43703 0.43814 0.43928 Eigenvalues --- 0.44067 0.44087 0.44488 0.44740 0.45981 Eigenvalues --- 0.60001 0.94860 1.384151000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.95766 -2.49076 1.53311 Cosine: 0.981 > 0.500 Length: 1.151 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.05428297 RMS(Int)= 0.00075438 Iteration 2 RMS(Cart)= 0.00113385 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05305 0.00018 -0.00031 -0.00039 -0.00070 2.05235 R2 2.05330 0.00019 -0.00030 -0.00040 -0.00070 2.05260 R3 2.05322 0.00019 -0.00031 -0.00039 -0.00070 2.05252 R4 2.05434 0.00012 -0.00043 -0.00025 -0.00068 2.05366 R5 2.05403 0.00016 -0.00030 -0.00038 -0.00068 2.05335 R6 2.06771 -0.00013 -0.00012 0.00004 -0.00008 2.06763 R7 2.06631 -0.00007 0.00002 0.00080 0.00082 2.06714 R8 1.84460 -0.00005 -0.00164 -0.00077 -0.00241 1.84220 R9 2.63768 -0.00000 -0.00004 -0.00039 -0.00043 2.63725 R10 2.63892 -0.00003 -0.00004 0.00048 0.00045 2.63936 R11 2.63729 -0.00002 0.00012 0.00044 0.00055 2.63784 R12 2.63595 -0.00004 0.00011 -0.00056 -0.00045 2.63550 R13 2.64489 -0.00007 -0.00004 -0.00062 -0.00066 2.64423 R14 2.64700 0.00003 0.00006 0.00074 0.00080 2.64780 R15 2.87091 0.00058 0.00080 -0.00176 -0.00095 2.86996 R16 2.87408 -0.00065 -0.00222 0.00001 -0.00221 2.87187 R17 2.28697 0.00023 -0.00011 0.00040 0.00029 2.28726 R18 2.56117 0.00054 0.00203 -0.00061 0.00143 2.56260 A1 2.09746 -0.00003 -0.00002 0.00008 0.00006 2.09752 A2 2.09725 -0.00000 0.00009 -0.00005 0.00004 2.09729 A3 2.08848 0.00003 -0.00008 -0.00003 -0.00010 2.08837 A4 2.09681 -0.00001 -0.00010 0.00012 0.00002 2.09683 A5 2.08986 -0.00003 -0.00007 -0.00008 -0.00015 2.08971 A6 2.09651 0.00003 0.00017 -0.00004 0.00013 2.09665 A7 2.09654 0.00003 0.00003 0.00001 0.00005 2.09658 A8 2.08962 0.00001 0.00004 -0.00003 0.00002 2.08964 A9 2.09702 -0.00004 -0.00008 0.00001 -0.00006 2.09696 A10 2.09300 0.00002 -0.00017 -0.00056 -0.00072 2.09227 A11 2.08583 0.00006 0.00023 0.00041 0.00063 2.08646 A12 2.10436 -0.00007 -0.00006 0.00015 0.00009 2.10445 A13 2.09515 0.00003 -0.00000 0.00056 0.00056 2.09572 A14 2.08432 -0.00003 -0.00017 -0.00061 -0.00078 2.08354 A15 2.10370 -0.00001 0.00016 0.00004 0.00020 2.10390 A16 2.07628 0.00006 -0.00011 -0.00014 -0.00025 2.07603 A17 2.10860 0.00010 0.00085 0.00131 0.00216 2.11076 A18 2.09803 -0.00016 -0.00070 -0.00112 -0.00183 2.09620 A19 2.18868 0.00023 0.00152 -0.00134 0.00018 2.18886 A20 1.95089 -0.00028 -0.00081 0.00159 0.00078 1.95167 A21 2.14330 0.00004 -0.00075 -0.00024 -0.00099 2.14230 A22 1.89679 0.00007 -0.00000 -0.00223 -0.00223 1.89456 A23 1.92769 0.00002 -0.00009 0.00040 0.00032 1.92801 A24 1.90520 0.00025 0.00063 0.00057 0.00119 1.90639 A25 1.93227 -0.00005 -0.00099 0.00053 -0.00046 1.93180 A26 1.86367 0.00027 0.00107 -0.00222 -0.00115 1.86252 A27 1.93664 -0.00054 -0.00056 0.00278 0.00222 1.93887 A28 1.85057 0.00014 0.00037 0.00027 0.00064 1.85121 D1 -0.00164 0.00001 -0.00004 -0.00007 -0.00011 -0.00175 D2 3.13799 0.00002 -0.00063 0.00078 0.00015 3.13815 D3 -3.14099 -0.00000 0.00004 -0.00019 -0.00014 -3.14113 D4 -0.00135 0.00001 -0.00055 0.00066 0.00011 -0.00124 D5 0.00233 0.00000 0.00002 -0.00018 -0.00016 0.00218 D6 -3.13703 -0.00002 0.00091 -0.00065 0.00026 -3.13678 D7 -3.14151 0.00001 -0.00006 -0.00006 -0.00012 3.14156 D8 0.00231 -0.00001 0.00083 -0.00054 0.00030 0.00261 D9 -0.00492 0.00001 0.00002 0.00191 0.00193 -0.00299 D10 3.13609 -0.00000 0.00018 0.00014 0.00032 3.13641 D11 3.13862 -0.00000 0.00061 0.00106 0.00167 3.14029 D12 -0.00356 -0.00002 0.00076 -0.00071 0.00006 -0.00350 D13 0.00960 -0.00001 0.00026 0.00092 0.00118 0.01078 D14 -3.13775 -0.00000 -0.00045 -0.00002 -0.00047 -3.13823 D15 -3.13421 0.00001 -0.00063 0.00139 0.00077 -3.13344 D16 0.00162 0.00001 -0.00134 0.00045 -0.00088 0.00074 D17 -3.13478 0.00001 -0.00109 -0.00115 -0.00224 -3.13703 D18 -0.01837 0.00001 0.00085 0.00085 0.00171 -0.01667 D19 0.00739 0.00002 -0.00125 0.00061 -0.00063 0.00676 D20 3.12380 0.00002 0.00070 0.00262 0.00332 3.12712 D21 3.12944 -0.00002 0.00083 -0.00142 -0.00059 3.12885 D22 0.01288 -0.00002 -0.00113 -0.00344 -0.00457 0.00831 D23 -0.00642 -0.00002 0.00153 -0.00049 0.00105 -0.00538 D24 -3.12299 -0.00002 -0.00042 -0.00251 -0.00293 -3.12592 D25 0.39289 -0.00013 -0.01053 -0.07035 -0.08087 0.31202 D26 2.49466 -0.00006 -0.01124 -0.07253 -0.08377 2.41090 D27 -1.72235 -0.00010 -0.01090 -0.07319 -0.08409 -1.80643 D28 -2.77419 -0.00013 -0.00855 -0.06831 -0.07686 -2.85105 D29 -0.67242 -0.00006 -0.00926 -0.07049 -0.07975 -0.75217 D30 1.39375 -0.00010 -0.00892 -0.07115 -0.08007 1.31368 D31 2.53271 0.00025 -0.00567 0.00581 0.00014 2.53285 D32 0.48518 -0.00011 -0.00658 0.00936 0.00279 0.48796 D33 -1.62205 0.00009 -0.00571 0.00850 0.00278 -1.61927 D34 -0.63552 0.00008 -0.00731 0.00611 -0.00121 -0.63673 D35 -2.68306 -0.00028 -0.00823 0.00966 0.00144 -2.68162 D36 1.49290 -0.00008 -0.00736 0.00879 0.00144 1.49433 D37 -3.09706 0.00028 0.00305 -0.00662 -0.00357 -3.10063 D38 0.01870 0.00011 0.00150 -0.00636 -0.00486 0.01384 Item Value Threshold Converged? Maximum Force 0.000647 0.002500 YES RMS Force 0.000164 0.001667 YES Maximum Displacement 0.156393 0.010000 NO RMS Displacement 0.054304 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486923 0.000000 3 H 2.487571 4.301008 0.000000 4 H 4.300068 2.475947 4.960171 0.000000 5 H 4.301613 4.960346 2.477795 4.294176 0.000000 6 H 5.892575 4.716563 5.527482 2.409885 3.754014 7 H 5.890947 5.449111 4.805207 3.642234 2.582281 8 H 7.050398 6.187355 6.464671 4.381317 4.760132 9 C 1.086057 2.156311 2.157130 3.402565 3.403972 10 C 2.156622 1.086189 3.400168 2.154281 3.874175 11 C 2.157487 3.400481 1.086144 3.874038 2.155127 12 C 3.403995 2.152250 3.873423 1.086749 3.396189 13 C 3.403766 3.873789 2.151054 3.397798 1.086586 14 C 3.894223 3.408318 3.408793 2.153760 2.153529 15 C 6.113321 5.500789 5.210430 3.624943 3.164018 16 C 5.412824 4.690642 4.680876 2.739391 2.720828 17 O 6.639585 6.406649 5.325201 4.744532 3.132879 18 O 6.459051 5.447629 5.997245 3.480805 4.285430 6 7 8 9 10 6 H 0.000000 7 H 1.776302 0.000000 8 H 3.432251 3.950275 0.000000 9 C 4.826185 4.825364 6.091297 0.000000 10 C 4.035899 4.524272 5.540420 1.395574 0.000000 11 C 4.576946 4.093969 5.715257 1.396691 2.413958 12 C 2.649031 3.347374 4.465745 2.419045 1.395887 13 C 3.417935 2.739701 4.682947 2.419156 2.787615 14 C 2.160025 2.162560 3.940354 2.808173 2.427668 15 C 2.145214 2.112431 1.876426 5.063681 4.652867 16 C 1.094142 1.093882 3.210696 4.326769 3.824214 17 O 3.221209 2.583537 2.282038 5.633168 5.479775 18 O 2.498981 3.242573 0.974848 5.457785 4.799131 11 12 13 14 15 11 C 0.000000 12 C 2.787292 0.000000 13 C 1.394645 2.412276 0.000000 14 C 2.427855 1.399267 1.401157 0.000000 15 C 4.461148 3.464296 3.204580 2.505397 0.000000 16 C 3.817229 2.539584 2.530686 1.518717 1.519727 17 O 4.785946 4.425390 3.533050 3.282638 1.210364 18 O 5.153700 3.624356 4.084044 3.150638 1.356070 16 17 18 16 C 0.000000 17 O 2.430285 0.000000 18 O 2.383416 2.253776 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.888775 0.186286 -0.845852 2 1 0 2.897149 -2.038033 -0.341999 3 1 0 2.547964 2.246966 -0.466596 4 1 0 0.587624 -2.197708 0.536018 5 1 0 0.235734 2.080115 0.408172 6 1 0 -1.346942 -1.140826 1.509671 7 1 0 -1.347037 0.607994 1.820924 8 1 0 -3.065798 -0.806818 -1.442332 9 6 0 2.875124 0.114793 -0.462548 10 6 0 2.318749 -1.133243 -0.178860 11 6 0 2.122507 1.271718 -0.248452 12 6 0 1.017287 -1.223682 0.317646 13 6 0 0.822922 1.179777 0.249204 14 6 0 0.258587 -0.069235 0.540300 15 6 0 -2.171640 0.078829 -0.050540 16 6 0 -1.164674 -0.158972 1.062582 17 8 0 -2.661026 1.148159 -0.336926 18 8 0 -2.447805 -1.060394 -0.732323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9327622 0.8324297 0.7273703 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4282678258 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130117470 A.U. after 13 cycles Convg = 0.2665D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001067301 RMS 0.000229461 Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.63D-01 RLast= 1.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00002 0.00139 0.01547 0.01937 0.01957 Eigenvalues --- 0.01964 0.01985 0.01998 0.01999 0.02010 Eigenvalues --- 0.02050 0.04177 0.04946 0.05751 0.07878 Eigenvalues --- 0.10861 0.13154 0.15963 0.15995 0.16000 Eigenvalues --- 0.16007 0.16023 0.17017 0.18863 0.22005 Eigenvalues --- 0.22028 0.23217 0.24357 0.25364 0.29007 Eigenvalues --- 0.33399 0.34479 0.34815 0.37253 0.40134 Eigenvalues --- 0.40326 0.43394 0.43572 0.43798 0.43926 Eigenvalues --- 0.43975 0.44070 0.44406 0.44588 0.45093 Eigenvalues --- 0.57316 0.89629 1.058051000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.04990 -0.04990 Cosine: 1.000 > 0.500 Length: 1.043 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04475694 RMS(Int)= 0.00050442 Iteration 2 RMS(Cart)= 0.00078554 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05235 0.00043 -0.00003 0.00014 0.00011 2.05246 R2 2.05260 0.00044 -0.00003 0.00013 0.00010 2.05270 R3 2.05252 0.00044 -0.00003 0.00013 0.00009 2.05261 R4 2.05366 0.00038 -0.00003 0.00027 0.00023 2.05389 R5 2.05335 0.00041 -0.00003 0.00009 0.00005 2.05340 R6 2.06763 -0.00016 -0.00000 -0.00038 -0.00038 2.06725 R7 2.06714 -0.00013 0.00004 0.00066 0.00070 2.06783 R8 1.84220 0.00107 -0.00012 0.00051 0.00039 1.84258 R9 2.63725 -0.00001 -0.00002 -0.00049 -0.00052 2.63674 R10 2.63936 -0.00001 0.00002 0.00050 0.00053 2.63989 R11 2.63784 -0.00002 0.00003 0.00052 0.00055 2.63839 R12 2.63550 -0.00004 -0.00002 -0.00053 -0.00055 2.63495 R13 2.64423 -0.00012 -0.00003 -0.00078 -0.00081 2.64342 R14 2.64780 -0.00001 0.00004 0.00058 0.00062 2.64842 R15 2.86996 0.00088 -0.00005 -0.00008 -0.00013 2.86983 R16 2.87187 -0.00033 -0.00011 0.00035 0.00024 2.87210 R17 2.28726 0.00029 0.00001 0.00070 0.00072 2.28797 R18 2.56260 -0.00017 0.00007 -0.00239 -0.00232 2.56028 A1 2.09752 -0.00003 0.00000 -0.00001 -0.00000 2.09752 A2 2.09729 0.00000 0.00000 0.00004 0.00004 2.09733 A3 2.08837 0.00003 -0.00001 -0.00003 -0.00003 2.08834 A4 2.09683 0.00001 0.00000 0.00006 0.00006 2.09689 A5 2.08971 -0.00002 -0.00001 0.00001 0.00000 2.08971 A6 2.09665 0.00001 0.00001 -0.00007 -0.00007 2.09658 A7 2.09658 0.00002 0.00000 -0.00006 -0.00006 2.09652 A8 2.08964 0.00000 0.00000 -0.00005 -0.00005 2.08959 A9 2.09696 -0.00002 -0.00000 0.00011 0.00011 2.09707 A10 2.09227 0.00007 -0.00004 -0.00035 -0.00039 2.09189 A11 2.08646 0.00002 0.00003 0.00030 0.00033 2.08679 A12 2.10445 -0.00009 0.00000 0.00005 0.00005 2.10450 A13 2.09572 0.00006 0.00003 0.00084 0.00087 2.09659 A14 2.08354 0.00001 -0.00004 -0.00065 -0.00069 2.08286 A15 2.10390 -0.00007 0.00001 -0.00020 -0.00019 2.10371 A16 2.07603 0.00013 -0.00001 0.00013 0.00012 2.07614 A17 2.11076 -0.00009 0.00011 0.00073 0.00084 2.11159 A18 2.09620 -0.00005 -0.00009 -0.00082 -0.00091 2.09529 A19 2.18886 0.00006 0.00001 -0.00256 -0.00255 2.18631 A20 1.95167 -0.00030 0.00004 0.00209 0.00213 1.95380 A21 2.14230 0.00024 -0.00005 0.00048 0.00043 2.14273 A22 1.89456 0.00014 -0.00011 -0.00060 -0.00071 1.89385 A23 1.92801 0.00001 0.00002 0.00004 0.00005 1.92806 A24 1.90639 0.00026 0.00006 0.00143 0.00149 1.90788 A25 1.93180 -0.00003 -0.00002 -0.00007 -0.00009 1.93171 A26 1.86252 0.00034 -0.00006 -0.00090 -0.00095 1.86156 A27 1.93887 -0.00068 0.00011 0.00007 0.00018 1.93905 A28 1.85121 -0.00003 0.00003 -0.00033 -0.00030 1.85091 D1 -0.00175 0.00000 -0.00001 -0.00032 -0.00032 -0.00207 D2 3.13815 0.00003 0.00001 0.00064 0.00065 3.13879 D3 -3.14113 -0.00001 -0.00001 -0.00050 -0.00051 3.14155 D4 -0.00124 0.00001 0.00001 0.00046 0.00046 -0.00078 D5 0.00218 -0.00000 -0.00001 -0.00021 -0.00022 0.00195 D6 -3.13678 -0.00003 0.00001 -0.00062 -0.00061 -3.13738 D7 3.14156 0.00002 -0.00001 -0.00003 -0.00004 3.14152 D8 0.00261 -0.00001 0.00001 -0.00044 -0.00042 0.00218 D9 -0.00299 -0.00001 0.00010 0.00134 0.00143 -0.00156 D10 3.13641 -0.00000 0.00002 0.00023 0.00025 3.13665 D11 3.14029 -0.00003 0.00008 0.00038 0.00047 3.14076 D12 -0.00350 -0.00003 0.00000 -0.00072 -0.00072 -0.00422 D13 0.01078 -0.00002 0.00006 0.00102 0.00108 0.01186 D14 -3.13823 0.00000 -0.00002 0.00028 0.00025 -3.13797 D15 -3.13344 0.00001 0.00004 0.00142 0.00146 -3.13198 D16 0.00074 0.00003 -0.00004 0.00068 0.00064 0.00137 D17 -3.13703 0.00005 -0.00011 -0.00015 -0.00026 -3.13729 D18 -0.01667 0.00006 0.00009 0.00218 0.00227 -0.01440 D19 0.00676 0.00005 -0.00003 0.00095 0.00092 0.00768 D20 3.12712 0.00006 0.00017 0.00328 0.00345 3.13057 D21 3.12885 -0.00003 -0.00003 -0.00166 -0.00169 3.12716 D22 0.00831 -0.00003 -0.00023 -0.00399 -0.00422 0.00409 D23 -0.00538 -0.00005 0.00005 -0.00093 -0.00088 -0.00626 D24 -3.12592 -0.00006 -0.00015 -0.00326 -0.00341 -3.12933 D25 0.31202 -0.00018 -0.00404 -0.06310 -0.06714 0.24488 D26 2.41090 -0.00002 -0.00418 -0.06387 -0.06805 2.34284 D27 -1.80643 -0.00006 -0.00420 -0.06499 -0.06919 -1.87562 D28 -2.85105 -0.00017 -0.00384 -0.06073 -0.06457 -2.91562 D29 -0.75217 -0.00001 -0.00398 -0.06150 -0.06548 -0.81765 D30 1.31368 -0.00005 -0.00400 -0.06262 -0.06661 1.24707 D31 2.53285 0.00033 0.00001 0.01859 0.01859 2.55145 D32 0.48796 -0.00015 0.00014 0.01904 0.01918 0.50714 D33 -1.61927 0.00007 0.00014 0.01965 0.01979 -1.59948 D34 -0.63673 0.00021 -0.00006 0.01919 0.01913 -0.61760 D35 -2.68162 -0.00027 0.00007 0.01964 0.01972 -2.66191 D36 1.49433 -0.00005 0.00007 0.02025 0.02032 1.51465 D37 -3.10063 0.00031 -0.00018 -0.00283 -0.00301 -3.10364 D38 0.01384 0.00019 -0.00024 -0.00231 -0.00255 0.01129 Item Value Threshold Converged? Maximum Force 0.001067 0.002500 YES RMS Force 0.000229 0.001667 YES Maximum Displacement 0.121544 0.010000 NO RMS Displacement 0.044768 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486762 0.000000 3 H 2.487880 4.301096 0.000000 4 H 4.300015 2.475961 4.960232 0.000000 5 H 4.302183 4.960505 2.478320 4.294034 0.000000 6 H 5.892141 4.708792 5.533349 2.395105 3.762540 7 H 5.889969 5.430228 4.824885 3.615034 2.620375 8 H 7.074179 6.279658 6.414731 4.492989 4.673450 9 C 1.086114 2.156147 2.157384 3.402466 3.404419 10 C 2.156421 1.086241 3.400134 2.154407 3.874283 11 C 2.157808 3.400586 1.086193 3.874050 2.155418 12 C 3.404073 2.152555 3.873360 1.086872 3.395850 13 C 3.403834 3.873931 2.150803 3.398074 1.086614 14 C 3.894202 3.408216 3.408807 2.153678 2.153420 15 C 6.115341 5.538932 5.173053 3.680655 3.098615 16 C 5.412758 4.691106 4.680207 2.740277 2.719320 17 O 6.625952 6.436122 5.262357 4.792319 3.036334 18 O 6.483121 5.527604 5.963403 3.584304 4.219214 6 7 8 9 10 6 H 0.000000 7 H 1.775985 0.000000 8 H 3.430975 3.946499 0.000000 9 C 4.825673 4.824471 6.113075 0.000000 10 C 4.030680 4.511297 5.605465 1.395300 0.000000 11 C 4.580683 4.106614 5.690258 1.396970 2.413938 12 C 2.641075 3.330288 4.535532 2.419013 1.396176 13 C 3.423604 2.759850 4.642653 2.419223 2.787704 14 C 2.159851 2.162710 3.950822 2.808095 2.427583 15 C 2.146264 2.112087 1.875305 5.065486 4.678773 16 C 1.093940 1.094250 3.211241 4.326647 3.824534 17 O 3.224747 2.584298 2.281204 5.620105 5.495048 18 O 2.496414 3.238929 0.975052 5.480367 4.857793 11 12 13 14 15 11 C 0.000000 12 C 2.787181 0.000000 13 C 1.394354 2.412271 0.000000 14 C 2.427755 1.398837 1.401483 0.000000 15 C 4.437049 3.497254 3.169777 2.505598 0.000000 16 C 3.816626 2.539753 2.530240 1.518647 1.519852 17 O 4.741820 4.448561 3.479228 3.273153 1.210743 18 O 5.138542 3.689809 4.054782 3.163297 1.354841 16 17 18 16 C 0.000000 17 O 2.429152 0.000000 18 O 2.384240 2.253270 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.889141 0.263420 -0.832887 2 1 0 2.957974 -1.992473 -0.355543 3 1 0 2.488655 2.282078 -0.441474 4 1 0 0.649471 -2.225528 0.508679 5 1 0 0.176436 2.041397 0.417471 6 1 0 -1.337821 -1.252272 1.425179 7 1 0 -1.345147 0.469655 1.859961 8 1 0 -3.087320 -0.715417 -1.476998 9 6 0 2.875942 0.159788 -0.455619 10 6 0 2.353630 -1.105807 -0.186688 11 6 0 2.089695 1.293177 -0.234782 12 6 0 1.052206 -1.237530 0.301423 13 6 0 0.790739 1.160066 0.254316 14 6 0 0.260456 -0.107391 0.530911 15 6 0 -2.171935 0.072933 -0.042654 16 6 0 -1.161149 -0.240657 1.048182 17 8 0 -2.650293 1.163767 -0.259803 18 8 0 -2.465818 -1.018559 -0.789563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9425910 0.8308729 0.7265631 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4321526007 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130145338 A.U. after 12 cycles Convg = 0.7966D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001035052 RMS 0.000236280 Step number 16 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.20D-01 RLast= 1.71D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00010 0.00061 0.01662 0.01935 0.01955 Eigenvalues --- 0.01980 0.01985 0.01998 0.02009 0.02039 Eigenvalues --- 0.02041 0.04033 0.04920 0.05745 0.07695 Eigenvalues --- 0.10046 0.13497 0.15973 0.15994 0.16004 Eigenvalues --- 0.16007 0.16024 0.17034 0.20701 0.21931 Eigenvalues --- 0.22069 0.22152 0.23614 0.25585 0.29248 Eigenvalues --- 0.33435 0.34440 0.34914 0.37802 0.40248 Eigenvalues --- 0.40332 0.43208 0.43506 0.43806 0.43876 Eigenvalues --- 0.43930 0.44069 0.44247 0.44544 0.45073 Eigenvalues --- 0.54619 0.78196 0.996111000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.35528 -0.82944 -0.52584 Cosine: 0.872 > 0.500 Length: 2.199 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.12253733 RMS(Int)= 0.00378705 Iteration 2 RMS(Cart)= 0.00590989 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05246 0.00039 -0.00022 0.00026 0.00004 2.05249 R2 2.05270 0.00040 -0.00023 0.00027 0.00003 2.05273 R3 2.05261 0.00041 -0.00024 0.00027 0.00003 2.05264 R4 2.05389 0.00032 -0.00004 0.00022 0.00018 2.05407 R5 2.05340 0.00036 -0.00029 0.00016 -0.00013 2.05327 R6 2.06725 -0.00013 -0.00056 -0.00041 -0.00096 2.06628 R7 2.06783 -0.00020 0.00138 0.00015 0.00153 2.06936 R8 1.84258 0.00094 -0.00074 0.00042 -0.00033 1.84225 R9 2.63674 0.00002 -0.00093 -0.00038 -0.00131 2.63543 R10 2.63989 -0.00007 0.00095 0.00027 0.00121 2.64110 R11 2.63839 -0.00004 0.00103 0.00044 0.00147 2.63986 R12 2.63495 0.00004 -0.00098 -0.00022 -0.00120 2.63375 R13 2.64342 0.00000 -0.00145 -0.00048 -0.00193 2.64149 R14 2.64842 -0.00002 0.00126 0.00048 0.00174 2.65016 R15 2.86983 0.00104 -0.00068 0.00192 0.00124 2.87107 R16 2.87210 -0.00048 -0.00084 -0.00124 -0.00208 2.87002 R17 2.28797 0.00022 0.00112 0.00033 0.00145 2.28942 R18 2.56028 0.00040 -0.00240 0.00042 -0.00198 2.55830 A1 2.09752 -0.00002 0.00003 0.00003 0.00006 2.09758 A2 2.09733 -0.00000 0.00007 0.00005 0.00012 2.09745 A3 2.08834 0.00002 -0.00010 -0.00008 -0.00018 2.08816 A4 2.09689 0.00002 0.00010 0.00016 0.00026 2.09715 A5 2.08971 -0.00004 -0.00007 -0.00017 -0.00024 2.08947 A6 2.09658 0.00002 -0.00002 0.00000 -0.00001 2.09656 A7 2.09652 -0.00001 -0.00006 -0.00020 -0.00026 2.09626 A8 2.08959 -0.00001 -0.00006 -0.00006 -0.00011 2.08948 A9 2.09707 0.00001 0.00012 0.00026 0.00038 2.09745 A10 2.09189 0.00006 -0.00091 -0.00021 -0.00112 2.09077 A11 2.08679 0.00002 0.00078 0.00025 0.00103 2.08782 A12 2.10450 -0.00008 0.00012 -0.00004 0.00008 2.10458 A13 2.09659 0.00004 0.00148 0.00069 0.00216 2.09875 A14 2.08286 0.00003 -0.00134 -0.00033 -0.00168 2.08118 A15 2.10371 -0.00008 -0.00015 -0.00037 -0.00051 2.10320 A16 2.07614 0.00010 0.00003 0.00022 0.00024 2.07638 A17 2.11159 -0.00015 0.00227 0.00020 0.00244 2.11403 A18 2.09529 0.00005 -0.00219 -0.00031 -0.00254 2.09276 A19 2.18631 0.00031 -0.00336 0.00004 -0.00331 2.18300 A20 1.95380 -0.00044 0.00330 0.00015 0.00345 1.95725 A21 2.14273 0.00013 0.00006 -0.00024 -0.00018 2.14255 A22 1.89385 0.00018 -0.00214 0.00122 -0.00091 1.89294 A23 1.92806 -0.00001 0.00024 -0.00060 -0.00037 1.92770 A24 1.90788 0.00023 0.00265 0.00155 0.00420 1.91208 A25 1.93171 -0.00011 -0.00037 -0.00165 -0.00202 1.92969 A26 1.86156 0.00033 -0.00190 0.00063 -0.00126 1.86030 A27 1.93905 -0.00059 0.00141 -0.00104 0.00037 1.93942 A28 1.85091 0.00005 -0.00007 -0.00004 -0.00011 1.85080 D1 -0.00207 0.00001 -0.00049 0.00020 -0.00029 -0.00236 D2 3.13879 0.00003 0.00096 0.00085 0.00181 3.14060 D3 3.14155 -0.00002 -0.00076 -0.00109 -0.00186 3.13969 D4 -0.00078 -0.00000 0.00068 -0.00044 0.00024 -0.00053 D5 0.00195 -0.00000 -0.00038 -0.00020 -0.00058 0.00137 D6 -3.13738 -0.00003 -0.00069 -0.00081 -0.00150 -3.13888 D7 3.14152 0.00003 -0.00011 0.00109 0.00098 -3.14068 D8 0.00218 0.00000 -0.00042 0.00049 0.00007 0.00225 D9 -0.00156 -0.00001 0.00296 0.00051 0.00347 0.00191 D10 3.13665 0.00000 0.00050 0.00076 0.00126 3.13791 D11 3.14076 -0.00002 0.00151 -0.00014 0.00138 -3.14105 D12 -0.00422 -0.00001 -0.00094 0.00011 -0.00083 -0.00504 D13 0.01186 -0.00003 0.00208 0.00001 0.00210 0.01395 D14 -3.13797 -0.00001 0.00009 -0.00081 -0.00072 -3.13869 D15 -3.13198 0.00000 0.00238 0.00061 0.00301 -3.12897 D16 0.00137 0.00002 0.00040 -0.00021 0.00020 0.00157 D17 -3.13729 0.00004 -0.00154 0.00042 -0.00113 -3.13842 D18 -0.01440 0.00010 0.00397 0.00744 0.01143 -0.00297 D19 0.00768 0.00003 0.00091 0.00017 0.00108 0.00875 D20 3.13057 0.00008 0.00642 0.00719 0.01363 -3.13898 D21 3.12716 -0.00002 -0.00260 -0.00093 -0.00353 3.12363 D22 0.00409 -0.00007 -0.00812 -0.00789 -0.01599 -0.01189 D23 -0.00626 -0.00003 -0.00064 -0.00012 -0.00077 -0.00702 D24 -3.12933 -0.00008 -0.00616 -0.00708 -0.01322 3.14064 D25 0.24488 -0.00018 -0.13352 -0.05474 -0.18826 0.05661 D26 2.34284 -0.00004 -0.13628 -0.05468 -0.19096 2.15189 D27 -1.87562 -0.00006 -0.13798 -0.05561 -0.19359 -2.06920 D28 -2.91562 -0.00013 -0.12792 -0.04764 -0.17556 -3.09118 D29 -0.81765 0.00002 -0.13068 -0.04757 -0.17825 -0.99591 D30 1.24707 -0.00001 -0.13238 -0.04850 -0.18088 1.06618 D31 2.55145 0.00038 0.02528 0.01787 0.04314 2.59459 D32 0.50714 -0.00013 0.02746 0.01528 0.04275 0.54989 D33 -1.59948 0.00014 0.02828 0.01749 0.04578 -1.55370 D34 -0.61760 0.00021 0.02529 0.01606 0.04134 -0.57626 D35 -2.66191 -0.00030 0.02747 0.01347 0.04095 -2.62096 D36 1.51465 -0.00004 0.02830 0.01568 0.04398 1.55863 D37 -3.10364 0.00036 -0.00596 0.00303 -0.00293 -3.10657 D38 0.01129 0.00020 -0.00601 0.00127 -0.00474 0.00655 Item Value Threshold Converged? Maximum Force 0.001035 0.002500 YES RMS Force 0.000236 0.001667 YES Maximum Displacement 0.341928 0.010000 NO RMS Displacement 0.122704 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486391 0.000000 3 H 2.488405 4.301049 0.000000 4 H 4.299611 2.475511 4.960123 0.000000 5 H 4.303433 4.960635 2.479596 4.293640 0.000000 6 H 5.892377 4.698683 5.541908 2.375191 3.773440 7 H 5.883618 5.368543 4.882881 3.528750 2.734450 8 H 7.129828 6.517273 6.266886 4.778944 4.421063 9 C 1.086133 2.155696 2.157815 3.402071 3.405471 10 C 2.155852 1.086258 3.399809 2.154504 3.874408 11 C 2.158476 3.400674 1.086209 3.873924 2.156104 12 C 3.404300 2.153120 3.873156 1.086969 3.394994 13 C 3.403993 3.874166 2.150176 3.398755 1.086545 14 C 3.894222 3.407827 3.408901 2.153472 2.153156 15 C 6.122978 5.639444 5.075187 3.823423 2.920620 16 C 5.413467 4.693074 4.679148 2.743596 2.715896 17 O 6.597159 6.509972 5.111175 4.907710 2.793008 18 O 6.541286 5.737852 5.858498 3.853583 4.021084 6 7 8 9 10 6 H 0.000000 7 H 1.775645 0.000000 8 H 3.427890 3.938878 0.000000 9 C 4.825737 4.818749 6.163638 0.000000 10 C 4.024325 4.468313 5.771248 1.394609 0.000000 11 C 4.586283 4.143107 5.612394 1.397612 2.413769 12 C 2.630242 3.275416 4.713611 2.419079 1.396955 13 C 3.431916 2.819571 4.522353 2.419494 2.787924 14 C 2.159783 2.162448 3.971137 2.808093 2.427432 15 C 2.147982 2.110764 1.874201 5.072420 4.747710 16 C 1.093430 1.095060 3.211221 4.327344 3.826335 17 O 3.232801 2.588212 2.280258 5.592560 5.535081 18 O 2.490620 3.231144 0.974879 5.534605 5.010232 11 12 13 14 15 11 C 0.000000 12 C 2.786960 0.000000 13 C 1.393719 2.412357 0.000000 14 C 2.427652 1.397818 1.402405 0.000000 15 C 4.374798 3.583124 3.077194 2.505550 0.000000 16 C 3.815907 2.541202 2.529754 1.519305 1.518751 17 O 4.637330 4.506556 3.348759 3.251857 1.211510 18 O 5.086958 3.859681 3.963214 3.189964 1.353796 16 17 18 16 C 0.000000 17 O 2.426754 0.000000 18 O 2.385215 2.252890 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.888385 0.466089 -0.773102 2 1 0 3.117396 -1.863270 -0.370857 3 1 0 2.331122 2.365299 -0.372984 4 1 0 0.813809 -2.288324 0.429749 5 1 0 0.021553 1.931576 0.418326 6 1 0 -1.311129 -1.519614 1.161360 7 1 0 -1.330306 0.086948 1.917341 8 1 0 -3.139326 -0.461372 -1.538315 9 6 0 2.877345 0.278373 -0.423465 10 6 0 2.445122 -1.028018 -0.196616 11 6 0 2.002652 1.344849 -0.197941 12 6 0 1.144872 -1.267988 0.254212 13 6 0 0.706328 1.104172 0.253804 14 6 0 0.266103 -0.206496 0.488512 15 6 0 -2.173862 0.055296 -0.017274 16 6 0 -1.149469 -0.453166 0.982070 17 8 0 -2.628902 1.177917 -0.037724 18 8 0 -2.509354 -0.887850 -0.928692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9812805 0.8262331 0.7238936 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.5436303882 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130148917 A.U. after 13 cycles Convg = 0.7989D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001503767 RMS 0.000345663 Step number 17 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.00D-02 RLast= 4.66D-01 DXMaxT set to 4.25D-01 Eigenvalues --- 0.00035 0.00111 0.01675 0.01943 0.01960 Eigenvalues --- 0.01979 0.01986 0.01999 0.02010 0.02036 Eigenvalues --- 0.02041 0.03977 0.04937 0.05773 0.07678 Eigenvalues --- 0.09885 0.13502 0.15987 0.15997 0.16004 Eigenvalues --- 0.16012 0.16028 0.17026 0.20643 0.21990 Eigenvalues --- 0.22091 0.22383 0.23696 0.26094 0.29462 Eigenvalues --- 0.33437 0.34455 0.34889 0.37733 0.40299 Eigenvalues --- 0.40333 0.42975 0.43523 0.43804 0.43862 Eigenvalues --- 0.43930 0.44069 0.44222 0.44590 0.45034 Eigenvalues --- 0.54078 0.76139 0.992381000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.42936 0.57064 Cosine: 0.934 > 0.500 Length: 1.141 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.06651182 RMS(Int)= 0.00111356 Iteration 2 RMS(Cart)= 0.00173215 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05249 0.00039 -0.00002 0.00038 0.00036 2.05285 R2 2.05273 0.00039 -0.00002 0.00038 0.00036 2.05309 R3 2.05264 0.00042 -0.00002 0.00039 0.00038 2.05301 R4 2.05407 0.00034 -0.00010 0.00034 0.00024 2.05431 R5 2.05327 0.00023 0.00007 0.00021 0.00029 2.05356 R6 2.06628 0.00002 0.00055 -0.00020 0.00035 2.06663 R7 2.06936 -0.00019 -0.00087 -0.00003 -0.00090 2.06846 R8 1.84225 0.00118 0.00019 0.00049 0.00068 1.84293 R9 2.63543 0.00015 0.00075 -0.00003 0.00072 2.63615 R10 2.64110 -0.00029 -0.00069 -0.00013 -0.00082 2.64028 R11 2.63986 -0.00023 -0.00084 -0.00008 -0.00092 2.63894 R12 2.63375 0.00024 0.00068 0.00001 0.00070 2.63445 R13 2.64149 0.00030 0.00110 -0.00008 0.00102 2.64251 R14 2.65016 -0.00002 -0.00099 0.00011 -0.00089 2.64927 R15 2.87107 0.00150 -0.00071 0.00213 0.00142 2.87249 R16 2.87002 -0.00036 0.00119 -0.00087 0.00031 2.87034 R17 2.28942 0.00012 -0.00083 0.00022 -0.00061 2.28881 R18 2.55830 0.00065 0.00113 0.00012 0.00124 2.55955 A1 2.09758 0.00002 -0.00004 -0.00001 -0.00005 2.09753 A2 2.09745 -0.00000 -0.00007 0.00005 -0.00002 2.09743 A3 2.08816 -0.00002 0.00010 -0.00004 0.00007 2.08822 A4 2.09715 0.00005 -0.00015 0.00010 -0.00005 2.09710 A5 2.08947 -0.00007 0.00014 -0.00012 0.00002 2.08949 A6 2.09656 0.00002 0.00001 0.00002 0.00003 2.09659 A7 2.09626 -0.00008 0.00015 -0.00008 0.00007 2.09632 A8 2.08948 -0.00005 0.00007 -0.00007 -0.00000 2.08947 A9 2.09745 0.00013 -0.00022 0.00015 -0.00007 2.09738 A10 2.09077 0.00005 0.00064 0.00005 0.00069 2.09146 A11 2.08782 -0.00008 -0.00059 -0.00003 -0.00061 2.08721 A12 2.10458 0.00003 -0.00005 -0.00002 -0.00007 2.10452 A13 2.09875 -0.00011 -0.00124 -0.00008 -0.00131 2.09744 A14 2.08118 0.00023 0.00096 0.00030 0.00126 2.08244 A15 2.10320 -0.00012 0.00029 -0.00021 0.00008 2.10328 A16 2.07638 -0.00003 -0.00014 0.00010 -0.00003 2.07635 A17 2.11403 -0.00109 -0.00139 -0.00139 -0.00277 2.11126 A18 2.09276 0.00113 0.00145 0.00131 0.00277 2.09553 A19 2.18300 0.00083 0.00189 0.00082 0.00271 2.18571 A20 1.95725 -0.00068 -0.00197 -0.00063 -0.00259 1.95465 A21 2.14255 -0.00015 0.00010 -0.00020 -0.00010 2.14245 A22 1.89294 0.00021 0.00052 0.00092 0.00144 1.89438 A23 1.92770 -0.00022 0.00021 -0.00137 -0.00116 1.92653 A24 1.91208 -0.00019 -0.00240 -0.00008 -0.00248 1.90960 A25 1.92969 -0.00032 0.00115 -0.00087 0.00028 1.92998 A26 1.86030 0.00029 0.00072 0.00204 0.00276 1.86306 A27 1.93942 0.00025 -0.00021 -0.00049 -0.00070 1.93872 A28 1.85080 0.00014 0.00006 0.00023 0.00029 1.85109 D1 -0.00236 0.00001 0.00017 -0.00009 0.00008 -0.00228 D2 3.14060 0.00002 -0.00103 0.00067 -0.00036 3.14024 D3 3.13969 -0.00000 0.00106 0.00003 0.00109 3.14078 D4 -0.00053 0.00001 -0.00014 0.00078 0.00064 0.00011 D5 0.00137 -0.00001 0.00033 -0.00021 0.00012 0.00149 D6 -3.13888 -0.00002 0.00085 -0.00068 0.00017 -3.13871 D7 -3.14068 0.00000 -0.00056 -0.00033 -0.00089 -3.14157 D8 0.00225 -0.00001 -0.00004 -0.00080 -0.00084 0.00142 D9 0.00191 -0.00004 -0.00198 -0.00037 -0.00235 -0.00044 D10 3.13791 0.00003 -0.00072 0.00067 -0.00005 3.13786 D11 -3.14105 -0.00005 -0.00079 -0.00112 -0.00191 3.14023 D12 -0.00504 0.00002 0.00047 -0.00008 0.00039 -0.00465 D13 0.01395 -0.00010 -0.00120 -0.00185 -0.00304 0.01091 D14 -3.13869 -0.00003 0.00041 -0.00035 0.00006 -3.13863 D15 -3.12897 -0.00008 -0.00172 -0.00138 -0.00309 -3.13207 D16 0.00157 -0.00001 -0.00011 0.00012 0.00001 0.00157 D17 -3.13842 0.00002 0.00064 0.00044 0.00108 -3.13733 D18 -0.00297 0.00018 -0.00652 0.00378 -0.00275 -0.00572 D19 0.00875 -0.00004 -0.00062 -0.00060 -0.00121 0.00754 D20 -3.13898 0.00011 -0.00778 0.00274 -0.00504 3.13916 D21 3.12363 0.00011 0.00202 0.00205 0.00407 3.12770 D22 -0.01189 -0.00004 0.00912 -0.00123 0.00789 -0.00401 D23 -0.00702 0.00004 0.00044 0.00058 0.00101 -0.00601 D24 3.14064 -0.00010 0.00754 -0.00271 0.00483 -3.13772 D25 0.05661 -0.00001 0.10743 -0.00894 0.09849 0.15510 D26 2.15189 -0.00010 0.10897 -0.00925 0.09972 2.25161 D27 -2.06920 0.00022 0.11047 -0.00757 0.10289 -1.96631 D28 -3.09118 0.00014 0.10018 -0.00558 0.09461 -2.99657 D29 -0.99591 0.00005 0.10172 -0.00588 0.09584 -0.90007 D30 1.06618 0.00037 0.10322 -0.00421 0.09901 1.16520 D31 2.59459 0.00033 -0.02462 0.00529 -0.01933 2.57526 D32 0.54989 0.00002 -0.02439 0.00313 -0.02126 0.52863 D33 -1.55370 0.00008 -0.02612 0.00319 -0.02293 -1.57664 D34 -0.57626 0.00023 -0.02359 0.00483 -0.01877 -0.59503 D35 -2.62096 -0.00008 -0.02337 0.00266 -0.02070 -2.64166 D36 1.55863 -0.00002 -0.02510 0.00272 -0.02237 1.53626 D37 -3.10657 0.00034 0.00167 0.00409 0.00577 -3.10081 D38 0.00655 0.00026 0.00271 0.00366 0.00637 0.01291 Item Value Threshold Converged? Maximum Force 0.001504 0.002500 YES RMS Force 0.000346 0.001667 YES Maximum Displacement 0.185440 0.010000 NO RMS Displacement 0.066615 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486870 0.000000 3 H 2.488208 4.301360 0.000000 4 H 4.300144 2.475849 4.960482 0.000000 5 H 4.302949 4.960952 2.478893 4.294309 0.000000 6 H 5.890698 4.699173 5.539142 2.378739 3.772061 7 H 5.887354 5.401536 4.852433 3.575087 2.674477 8 H 7.101010 6.389642 6.349483 4.623828 4.561527 9 C 1.086322 2.156165 2.157629 3.402446 3.404970 10 C 2.156321 1.086448 3.400071 2.154590 3.874528 11 C 2.158228 3.400754 1.086408 3.874084 2.155767 12 C 3.404310 2.152852 3.873388 1.087095 3.395774 13 C 3.404137 3.874296 2.150673 3.398599 1.086698 14 C 3.894339 3.408108 3.408971 2.153686 2.153637 15 C 6.121503 5.587298 5.130821 3.746917 3.019778 16 C 5.414356 4.692035 4.681874 2.740744 2.720522 17 O 6.615660 6.473709 5.194358 4.847584 2.925052 18 O 6.513098 5.625927 5.920027 3.707695 4.133770 6 7 8 9 10 6 H 0.000000 7 H 1.776328 0.000000 8 H 3.428266 3.944683 0.000000 9 C 4.824131 4.821917 6.137189 0.000000 10 C 4.024001 4.491210 5.682209 1.394988 0.000000 11 C 4.583980 4.123863 5.656059 1.397178 2.413768 12 C 2.631823 3.304780 4.617131 2.419003 1.396467 13 C 3.429530 2.788167 4.588451 2.419392 2.787864 14 C 2.159744 2.162955 3.958980 2.808021 2.427432 15 C 2.146458 2.112644 1.875226 5.070927 4.712449 16 C 1.093614 1.094584 3.210769 4.328039 3.825660 17 O 3.229090 2.588954 2.281015 5.609868 5.516347 18 O 2.491183 3.235617 0.975239 5.508098 4.929712 11 12 13 14 15 11 C 0.000000 12 C 2.786992 0.000000 13 C 1.394089 2.412394 0.000000 14 C 2.427618 1.398358 1.401934 0.000000 15 C 4.410727 3.537934 3.128833 2.505704 0.000000 16 C 3.818002 2.540344 2.532033 1.520055 1.518917 17 O 4.695267 4.477290 3.419359 3.263210 1.211187 18 O 5.118535 3.768624 4.015802 3.175791 1.354454 16 17 18 16 C 0.000000 17 O 2.428307 0.000000 18 O 2.383813 2.253135 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.891096 0.356298 -0.807701 2 1 0 3.032266 -1.935069 -0.364340 3 1 0 2.418437 2.322025 -0.409746 4 1 0 0.723997 -2.256029 0.471547 5 1 0 0.106160 1.993303 0.421056 6 1 0 -1.324674 -1.382487 1.307173 7 1 0 -1.338147 0.293225 1.896367 8 1 0 -3.109807 -0.599815 -1.513064 9 6 0 2.878117 0.214177 -0.441956 10 6 0 2.396594 -1.071001 -0.192069 11 6 0 2.051172 1.317786 -0.217644 12 6 0 1.094765 -1.252300 0.279623 13 6 0 0.752368 1.135545 0.254990 14 6 0 0.262649 -0.152722 0.511824 15 6 0 -2.173904 0.065496 -0.030525 16 6 0 -1.156853 -0.340078 1.022196 17 8 0 -2.641570 1.175308 -0.159283 18 8 0 -2.487026 -0.961916 -0.855707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9600472 0.8282566 0.7248519 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4042781625 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -460.130182672 A.U. after 12 cycles Convg = 0.9073D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000811865 RMS 0.000183412 Step number 18 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.92D-01 RLast= 2.47D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00043 0.00115 0.01650 0.01936 0.01955 Eigenvalues --- 0.01978 0.01987 0.01999 0.02010 0.02023 Eigenvalues --- 0.02047 0.03422 0.04976 0.05662 0.07462 Eigenvalues --- 0.09242 0.13304 0.15963 0.15996 0.16003 Eigenvalues --- 0.16007 0.16018 0.17031 0.20282 0.21926 Eigenvalues --- 0.21995 0.22198 0.23571 0.25235 0.29467 Eigenvalues --- 0.32189 0.34361 0.34522 0.35155 0.40192 Eigenvalues --- 0.40393 0.42992 0.43403 0.43818 0.43838 Eigenvalues --- 0.43928 0.44070 0.44218 0.44459 0.44998 Eigenvalues --- 0.49278 0.67272 0.983911000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15560 -0.03958 -0.11602 Cosine: 0.997 > 0.500 Length: 1.091 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01745695 RMS(Int)= 0.00018461 Iteration 2 RMS(Cart)= 0.00022444 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05285 0.00025 0.00006 0.00028 0.00034 2.05319 R2 2.05309 0.00026 0.00006 0.00027 0.00033 2.05342 R3 2.05301 0.00027 0.00006 0.00030 0.00037 2.05338 R4 2.05431 0.00020 0.00006 0.00039 0.00044 2.05476 R5 2.05356 0.00024 0.00003 0.00009 0.00012 2.05368 R6 2.06663 -0.00005 -0.00006 -0.00032 -0.00038 2.06625 R7 2.06846 -0.00021 0.00004 0.00013 0.00017 2.06863 R8 1.84293 0.00081 0.00007 0.00151 0.00158 1.84451 R9 2.63615 0.00007 -0.00004 0.00002 -0.00003 2.63612 R10 2.64028 -0.00008 0.00001 -0.00003 -0.00002 2.64026 R11 2.63894 -0.00004 0.00003 -0.00001 0.00002 2.63896 R12 2.63445 0.00012 -0.00003 0.00007 0.00004 2.63449 R13 2.64251 0.00016 -0.00006 0.00035 0.00029 2.64280 R14 2.64927 -0.00017 0.00006 -0.00031 -0.00025 2.64902 R15 2.87249 0.00068 0.00036 0.00081 0.00118 2.87367 R16 2.87034 -0.00030 -0.00019 0.00089 0.00069 2.87103 R17 2.28881 0.00002 0.00007 -0.00007 0.00000 2.28882 R18 2.55955 0.00047 -0.00004 -0.00041 -0.00045 2.55910 A1 2.09753 -0.00000 -0.00000 0.00011 0.00011 2.09764 A2 2.09743 -0.00001 0.00001 -0.00008 -0.00007 2.09736 A3 2.08822 0.00001 -0.00001 -0.00003 -0.00004 2.08819 A4 2.09710 0.00003 0.00002 0.00023 0.00025 2.09736 A5 2.08949 -0.00002 -0.00002 0.00007 0.00005 2.08954 A6 2.09659 -0.00001 0.00000 -0.00030 -0.00030 2.09629 A7 2.09632 -0.00002 -0.00002 -0.00027 -0.00029 2.09604 A8 2.08947 -0.00003 -0.00001 -0.00022 -0.00024 2.08924 A9 2.09738 0.00005 0.00003 0.00049 0.00052 2.09791 A10 2.09146 0.00005 -0.00002 0.00011 0.00008 2.09154 A11 2.08721 0.00000 0.00002 -0.00023 -0.00021 2.08700 A12 2.10452 -0.00005 -0.00000 0.00013 0.00013 2.10464 A13 2.09744 0.00002 0.00005 0.00009 0.00014 2.09758 A14 2.08244 0.00006 0.00000 0.00044 0.00044 2.08288 A15 2.10328 -0.00008 -0.00005 -0.00054 -0.00059 2.10269 A16 2.07635 0.00009 0.00002 0.00026 0.00028 2.07663 A17 2.11126 -0.00014 -0.00015 -0.00214 -0.00229 2.10897 A18 2.09553 0.00006 0.00014 0.00190 0.00203 2.09756 A19 2.18571 0.00037 0.00004 0.00008 0.00012 2.18583 A20 1.95465 -0.00047 -0.00000 -0.00045 -0.00046 1.95420 A21 2.14245 0.00010 -0.00004 0.00034 0.00030 2.14275 A22 1.89438 0.00015 0.00012 0.00078 0.00090 1.89528 A23 1.92653 -0.00002 -0.00022 -0.00053 -0.00075 1.92578 A24 1.90960 0.00014 0.00010 0.00094 0.00104 1.91065 A25 1.92998 -0.00010 -0.00019 -0.00058 -0.00077 1.92920 A26 1.86306 0.00020 0.00028 0.00084 0.00112 1.86418 A27 1.93872 -0.00035 -0.00007 -0.00134 -0.00141 1.93731 A28 1.85109 0.00006 0.00003 0.00001 0.00004 1.85114 D1 -0.00228 0.00002 -0.00002 0.00027 0.00024 -0.00204 D2 3.14024 0.00001 0.00015 -0.00022 -0.00006 3.14017 D3 3.14078 -0.00002 -0.00005 -0.00009 -0.00013 3.14064 D4 0.00011 -0.00002 0.00013 -0.00057 -0.00044 -0.00033 D5 0.00149 0.00001 -0.00005 0.00031 0.00026 0.00175 D6 -3.13871 -0.00001 -0.00015 0.00026 0.00011 -3.13860 D7 -3.14157 0.00004 -0.00002 0.00066 0.00064 -3.14093 D8 0.00142 0.00002 -0.00012 0.00061 0.00049 0.00191 D9 -0.00044 -0.00001 0.00004 -0.00038 -0.00034 -0.00078 D10 3.13786 -0.00001 0.00014 0.00013 0.00026 3.13813 D11 3.14023 -0.00001 -0.00014 0.00010 -0.00004 3.14019 D12 -0.00465 0.00000 -0.00004 0.00061 0.00057 -0.00408 D13 0.01091 -0.00001 -0.00023 -0.00006 -0.00029 0.01062 D14 -3.13863 -0.00002 -0.00007 -0.00074 -0.00082 -3.13945 D15 -3.13207 0.00001 -0.00013 -0.00001 -0.00014 -3.13221 D16 0.00157 -0.00000 0.00002 -0.00069 -0.00067 0.00090 D17 -3.13733 0.00003 0.00004 -0.00016 -0.00013 -3.13746 D18 -0.00572 0.00006 0.00090 0.00094 0.00184 -0.00388 D19 0.00754 0.00002 -0.00006 -0.00067 -0.00073 0.00681 D20 3.13916 0.00006 0.00080 0.00043 0.00123 3.14039 D21 3.12770 -0.00003 0.00022 0.00003 0.00026 3.12796 D22 -0.00401 -0.00006 -0.00063 -0.00104 -0.00167 -0.00567 D23 -0.00601 -0.00002 0.00007 0.00072 0.00079 -0.00522 D24 -3.13772 -0.00005 -0.00078 -0.00035 -0.00114 -3.13885 D25 0.15510 -0.00009 -0.00652 -0.01464 -0.02116 0.13395 D26 2.25161 0.00002 -0.00664 -0.01438 -0.02102 2.23058 D27 -1.96631 -0.00002 -0.00645 -0.01457 -0.02102 -1.98733 D28 -2.99657 -0.00005 -0.00565 -0.01353 -0.01918 -3.01576 D29 -0.90007 0.00005 -0.00577 -0.01328 -0.01905 -0.91912 D30 1.16520 0.00002 -0.00558 -0.01346 -0.01904 1.14615 D31 2.57526 0.00032 0.00200 0.04103 0.04303 2.61829 D32 0.52863 -0.00004 0.00165 0.03915 0.04080 0.56943 D33 -1.57664 0.00016 0.00174 0.04012 0.04186 -1.53478 D34 -0.59503 0.00017 0.00188 0.03978 0.04166 -0.55336 D35 -2.64166 -0.00019 0.00153 0.03791 0.03944 -2.60223 D36 1.53626 0.00001 0.00162 0.03887 0.04049 1.57675 D37 -3.10081 0.00028 0.00056 0.00233 0.00289 -3.09792 D38 0.01291 0.00014 0.00044 0.00112 0.00156 0.01447 Item Value Threshold Converged? Maximum Force 0.000812 0.002500 YES RMS Force 0.000183 0.001667 YES Maximum Displacement 0.069323 0.010000 NO RMS Displacement 0.017501 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487372 0.000000 3 H 2.488046 4.301633 0.000000 4 H 4.300558 2.476186 4.960491 0.000000 5 H 4.303285 4.961770 2.478952 4.294760 0.000000 6 H 5.888910 4.694411 5.540342 2.371606 3.776012 7 H 5.887739 5.394067 4.861545 3.562959 2.690685 8 H 7.132270 6.432343 6.359766 4.660331 4.554194 9 C 1.086499 2.156450 2.157605 3.402546 3.405349 10 C 2.156522 1.086622 3.400104 2.154845 3.875172 11 C 2.158322 3.400975 1.086601 3.873900 2.155924 12 C 3.404368 2.153033 3.873162 1.087330 3.396186 13 C 3.404548 3.875052 2.150709 3.398874 1.086759 14 C 3.894388 3.408502 3.408666 2.153889 2.153842 15 C 6.122367 5.596551 5.121929 3.759253 3.004166 16 C 5.415048 4.691324 4.683760 2.738425 2.723683 17 O 6.585827 6.460576 5.151680 4.847565 2.879676 18 O 6.551678 5.672663 5.940366 3.746980 4.135665 6 7 8 9 10 6 H 0.000000 7 H 1.776810 0.000000 8 H 3.421939 3.940921 0.000000 9 C 4.822299 4.822113 6.165938 0.000000 10 C 4.020379 4.486227 5.718335 1.394975 0.000000 11 C 4.584083 4.129682 5.671700 1.397167 2.413722 12 C 2.627640 3.297601 4.649137 2.418791 1.396477 13 C 3.431182 2.796679 4.595548 2.419767 2.788447 14 C 2.159599 2.163012 3.974196 2.807893 2.427661 15 C 2.147389 2.113868 1.875652 5.071535 4.718702 16 C 1.093412 1.094672 3.211414 4.328553 3.825348 17 O 3.236940 2.599084 2.281331 5.581459 5.498902 18 O 2.480086 3.228125 0.976074 5.544342 4.971624 11 12 13 14 15 11 C 0.000000 12 C 2.786572 0.000000 13 C 1.394112 2.412609 0.000000 14 C 2.427115 1.398511 1.401802 0.000000 15 C 4.404894 3.545610 3.120282 2.505310 0.000000 16 C 3.819246 2.539378 2.533944 1.520678 1.519284 17 O 4.658357 4.466691 3.383185 3.244619 1.211189 18 O 5.143171 3.806159 4.031407 3.197363 1.354217 16 17 18 16 C 0.000000 17 O 2.428719 0.000000 18 O 2.383570 2.253109 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.892921 0.371269 -0.801317 2 1 0 3.042793 -1.928173 -0.380760 3 1 0 2.410883 2.326785 -0.389136 4 1 0 0.733749 -2.266045 0.447285 5 1 0 0.098340 1.981431 0.434318 6 1 0 -1.322609 -1.416217 1.268078 7 1 0 -1.334346 0.242443 1.905073 8 1 0 -3.142765 -0.565498 -1.501936 9 6 0 2.879672 0.221312 -0.438936 10 6 0 2.403127 -1.068157 -0.202023 11 6 0 2.047404 1.319204 -0.206472 12 6 0 1.101088 -1.258944 0.265357 13 6 0 0.748362 1.127739 0.261908 14 6 0 0.263714 -0.164874 0.505460 15 6 0 -2.172901 0.070142 -0.027691 16 6 0 -1.155583 -0.366192 1.012934 17 8 0 -2.608921 1.193407 -0.150739 18 8 0 -2.524613 -0.946830 -0.849865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9634711 0.8281147 0.7234422 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.3605632633 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130201560 A.U. after 12 cycles Convg = 0.3150D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000609746 RMS 0.000131009 Step number 19 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.13D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00053 0.00130 0.01331 0.01768 0.01957 Eigenvalues --- 0.01982 0.01996 0.01998 0.02011 0.02023 Eigenvalues --- 0.02051 0.02574 0.04911 0.05761 0.06727 Eigenvalues --- 0.08782 0.13052 0.15958 0.15995 0.16003 Eigenvalues --- 0.16006 0.16019 0.17038 0.18299 0.21531 Eigenvalues --- 0.22022 0.22132 0.23489 0.27327 0.29249 Eigenvalues --- 0.30619 0.34404 0.34704 0.36527 0.40162 Eigenvalues --- 0.40428 0.43239 0.43784 0.43801 0.43927 Eigenvalues --- 0.44067 0.44104 0.44384 0.44414 0.45469 Eigenvalues --- 0.47206 0.68027 0.982551000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cosine: 0.369 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.11473 -0.46648 -0.17351 -0.47474 Cosine: 0.831 > 0.500 Length: 1.327 GDIIS step was calculated using 4 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.03335518 RMS(Int)= 0.00046717 Iteration 2 RMS(Cart)= 0.00059274 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05319 0.00014 0.00062 -0.00007 0.00055 2.05373 R2 2.05342 0.00015 0.00061 -0.00004 0.00057 2.05399 R3 2.05338 0.00015 0.00067 -0.00005 0.00062 2.05400 R4 2.05476 0.00005 0.00074 -0.00033 0.00041 2.05516 R5 2.05368 0.00012 0.00025 -0.00012 0.00013 2.05381 R6 2.06625 -0.00007 -0.00066 -0.00039 -0.00105 2.06520 R7 2.06863 -0.00013 0.00033 -0.00008 0.00025 2.06888 R8 1.84451 0.00009 0.00205 -0.00102 0.00103 1.84554 R9 2.63612 0.00006 -0.00018 0.00017 -0.00002 2.63610 R10 2.64026 -0.00009 0.00002 -0.00021 -0.00019 2.64007 R11 2.63896 -0.00004 0.00012 -0.00006 0.00006 2.63902 R12 2.63449 0.00011 -0.00007 0.00033 0.00026 2.63475 R13 2.64280 0.00009 0.00007 0.00022 0.00029 2.64309 R14 2.64902 -0.00012 -0.00003 -0.00047 -0.00049 2.64853 R15 2.87367 0.00053 0.00282 0.00120 0.00403 2.87769 R16 2.87103 -0.00048 -0.00001 -0.00221 -0.00222 2.86881 R17 2.28882 0.00008 0.00030 -0.00013 0.00017 2.28899 R18 2.55910 0.00061 -0.00063 0.00197 0.00134 2.56044 A1 2.09764 -0.00000 0.00012 -0.00002 0.00010 2.09774 A2 2.09736 0.00000 -0.00004 0.00005 0.00001 2.09737 A3 2.08819 0.00000 -0.00008 -0.00003 -0.00012 2.08807 A4 2.09736 0.00000 0.00037 -0.00005 0.00033 2.09768 A5 2.08954 -0.00002 -0.00005 -0.00005 -0.00009 2.08944 A6 2.09629 0.00002 -0.00032 0.00009 -0.00023 2.09606 A7 2.09604 0.00000 -0.00040 0.00016 -0.00025 2.09579 A8 2.08924 -0.00001 -0.00032 -0.00011 -0.00043 2.08881 A9 2.09791 0.00001 0.00072 -0.00005 0.00068 2.09858 A10 2.09154 0.00002 0.00001 0.00000 0.00001 2.09155 A11 2.08700 0.00002 -0.00014 0.00018 0.00004 2.08703 A12 2.10464 -0.00004 0.00014 -0.00019 -0.00005 2.10460 A13 2.09758 0.00003 0.00033 0.00023 0.00057 2.09815 A14 2.08288 -0.00001 0.00051 -0.00026 0.00025 2.08313 A15 2.10269 -0.00002 -0.00085 0.00002 -0.00083 2.10186 A16 2.07663 0.00004 0.00040 0.00014 0.00053 2.07716 A17 2.10897 0.00009 -0.00319 0.00104 -0.00217 2.10680 A18 2.09756 -0.00013 0.00286 -0.00118 0.00166 2.09922 A19 2.18583 0.00022 0.00032 0.00104 0.00135 2.18718 A20 1.95420 -0.00023 -0.00055 -0.00059 -0.00115 1.95305 A21 2.14275 0.00001 0.00018 -0.00048 -0.00030 2.14245 A22 1.89528 0.00011 0.00150 0.00109 0.00258 1.89785 A23 1.92578 -0.00001 -0.00176 0.00029 -0.00148 1.92431 A24 1.91065 0.00011 0.00155 0.00136 0.00290 1.91354 A25 1.92920 -0.00012 -0.00164 -0.00198 -0.00361 1.92559 A26 1.86418 0.00010 0.00243 0.00027 0.00269 1.86686 A27 1.93731 -0.00019 -0.00185 -0.00096 -0.00280 1.93451 A28 1.85114 0.00006 0.00018 0.00031 0.00049 1.85163 D1 -0.00204 0.00001 0.00019 0.00063 0.00082 -0.00122 D2 3.14017 0.00002 0.00055 0.00097 0.00152 -3.14149 D3 3.14064 -0.00002 -0.00033 -0.00072 -0.00105 3.13959 D4 -0.00033 -0.00001 0.00004 -0.00039 -0.00035 -0.00068 D5 0.00175 0.00000 0.00009 0.00021 0.00030 0.00205 D6 -3.13860 -0.00002 -0.00047 -0.00091 -0.00138 -3.13997 D7 -3.14093 0.00003 0.00060 0.00157 0.00217 -3.13876 D8 0.00191 0.00001 0.00004 0.00045 0.00049 0.00240 D9 -0.00078 -0.00000 -0.00026 0.00025 -0.00001 -0.00079 D10 3.13813 -0.00001 0.00086 -0.00088 -0.00001 3.13811 D11 3.14019 -0.00001 -0.00063 -0.00008 -0.00071 3.13948 D12 -0.00408 -0.00001 0.00050 -0.00121 -0.00071 -0.00480 D13 0.01062 0.00001 -0.00130 0.00178 0.00048 0.01110 D14 -3.13945 -0.00001 -0.00122 -0.00003 -0.00124 -3.14070 D15 -3.13221 0.00003 -0.00073 0.00289 0.00215 -3.13006 D16 0.00090 0.00001 -0.00065 0.00108 0.00043 0.00133 D17 -3.13746 0.00003 0.00003 0.00158 0.00161 -3.13585 D18 -0.00388 0.00006 0.00569 0.00229 0.00798 0.00410 D19 0.00681 0.00004 -0.00109 0.00270 0.00161 0.00842 D20 3.14039 0.00007 0.00458 0.00342 0.00798 -3.13481 D21 3.12796 -0.00005 0.00125 -0.00443 -0.00317 3.12479 D22 -0.00567 -0.00008 -0.00433 -0.00515 -0.00950 -0.01517 D23 -0.00522 -0.00004 0.00117 -0.00264 -0.00147 -0.00669 D24 -3.13885 -0.00007 -0.00441 -0.00336 -0.00779 3.13654 D25 0.13395 -0.00004 -0.04912 0.00174 -0.04737 0.08658 D26 2.23058 0.00002 -0.04945 0.00201 -0.04744 2.18315 D27 -1.98733 -0.00004 -0.04863 0.00047 -0.04815 -2.03549 D28 -3.01576 -0.00001 -0.04340 0.00248 -0.04093 -3.05668 D29 -0.91912 0.00005 -0.04373 0.00274 -0.04099 -0.96011 D30 1.14615 -0.00001 -0.04292 0.00121 -0.04171 1.10444 D31 2.61829 0.00019 0.05592 0.00929 0.06521 2.68350 D32 0.56943 -0.00006 0.05199 0.00715 0.05913 0.62856 D33 -1.53478 0.00013 0.05353 0.00994 0.06347 -1.47131 D34 -0.55336 0.00010 0.05390 0.00814 0.06205 -0.49131 D35 -2.60223 -0.00014 0.04998 0.00599 0.05596 -2.54626 D36 1.57675 0.00004 0.05152 0.00879 0.06030 1.63706 D37 -3.09792 0.00019 0.00556 0.00396 0.00953 -3.08839 D38 0.01447 0.00011 0.00361 0.00288 0.00649 0.02096 Item Value Threshold Converged? Maximum Force 0.000610 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.121750 0.010000 NO RMS Displacement 0.033464 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488063 0.000000 3 H 2.488036 4.302107 0.000000 4 H 4.301040 2.476393 4.960568 0.000000 5 H 4.304040 4.962762 2.479418 4.295134 0.000000 6 H 5.887609 4.689356 5.542421 2.363737 3.780697 7 H 5.884035 5.375733 4.875768 3.538961 2.721850 8 H 7.180736 6.512083 6.359418 4.732472 4.514995 9 C 1.086789 2.156891 2.157636 3.402652 3.405972 10 C 2.156818 1.086924 3.400172 2.155056 3.875868 11 C 2.158480 3.401224 1.086930 3.873652 2.156450 12 C 3.404587 2.153253 3.873026 1.087546 3.396544 13 C 3.405210 3.875995 2.150842 3.399232 1.086829 14 C 3.894451 3.408891 3.408262 2.154225 2.153818 15 C 6.126040 5.619772 5.101381 3.788514 2.962954 16 C 5.417243 4.692052 4.686695 2.737428 2.727050 17 O 6.542251 6.448516 5.078902 4.856041 2.791171 18 O 6.614088 5.759343 5.960729 3.824559 4.116502 6 7 8 9 10 6 H 0.000000 7 H 1.778109 0.000000 8 H 3.412809 3.935433 0.000000 9 C 4.820837 4.818405 6.209980 0.000000 10 C 4.016688 4.472823 5.782165 1.394966 0.000000 11 C 4.584832 4.137660 5.685222 1.397067 2.413547 12 C 2.623212 3.281792 4.706337 2.418649 1.396508 13 C 3.433606 2.811531 4.590985 2.420271 2.789089 14 C 2.159991 2.162378 3.993482 2.807664 2.427788 15 C 2.148053 2.114965 1.876991 5.074486 4.734668 16 C 1.092856 1.094802 3.210687 4.330460 3.826453 17 O 3.247555 2.615206 2.282443 5.539755 5.477859 18 O 2.464533 3.216552 0.976617 5.602553 5.045878 11 12 13 14 15 11 C 0.000000 12 C 2.786110 0.000000 13 C 1.394250 2.412895 0.000000 14 C 2.426432 1.398663 1.401541 0.000000 15 C 4.392033 3.563831 3.098996 2.503681 0.000000 16 C 3.821636 2.539823 2.536800 1.522808 1.518109 17 O 4.597839 4.455969 3.319914 3.215732 1.211280 18 O 5.174548 3.873500 4.043889 3.228509 1.354925 16 17 18 16 C 0.000000 17 O 2.428560 0.000000 18 O 2.382224 2.253637 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.897436 0.409563 -0.781300 2 1 0 3.072833 -1.906853 -0.400894 3 1 0 2.387071 2.339988 -0.354012 4 1 0 0.761132 -2.285072 0.402543 5 1 0 0.071736 1.954165 0.444661 6 1 0 -1.318423 -1.482066 1.188597 7 1 0 -1.324469 0.139983 1.917014 8 1 0 -3.190756 -0.495862 -1.488909 9 6 0 2.883392 0.241528 -0.428327 10 6 0 2.421200 -1.057145 -0.214415 11 6 0 2.035250 1.325189 -0.187223 12 6 0 1.117756 -1.270750 0.239061 13 6 0 0.734684 1.111372 0.267470 14 6 0 0.265150 -0.190497 0.488808 15 6 0 -2.171885 0.075430 -0.019684 16 6 0 -1.153811 -0.419766 0.991731 17 8 0 -2.560848 1.218193 -0.119683 18 8 0 -2.582523 -0.913944 -0.849346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9770131 0.8273070 0.7207713 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.3300821848 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130211637 A.U. after 12 cycles Convg = 0.5539D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000455655 RMS 0.000087390 Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.01D-01 RLast= 1.87D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00044 0.00129 0.01503 0.01839 0.01957 Eigenvalues --- 0.01982 0.01995 0.02002 0.02011 0.02019 Eigenvalues --- 0.02056 0.02880 0.04985 0.05850 0.06936 Eigenvalues --- 0.08831 0.13053 0.15958 0.15994 0.16004 Eigenvalues --- 0.16007 0.16018 0.17066 0.18684 0.21950 Eigenvalues --- 0.22042 0.22352 0.23481 0.27063 0.29082 Eigenvalues --- 0.30897 0.34415 0.34710 0.36479 0.40162 Eigenvalues --- 0.40432 0.43256 0.43778 0.43804 0.43927 Eigenvalues --- 0.44068 0.44094 0.44394 0.44493 0.45565 Eigenvalues --- 0.47378 0.68747 0.982781000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.58265 -0.10827 0.48967 0.04516 -0.93985 DIIS coeff's: 0.54492 0.38572 Cosine: 0.811 > 0.500 Length: 4.677 GDIIS step was calculated using 7 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.07754058 RMS(Int)= 0.00157198 Iteration 2 RMS(Cart)= 0.00246506 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05373 -0.00006 -0.00025 0.00006 -0.00019 2.05355 R2 2.05399 -0.00006 -0.00025 0.00007 -0.00018 2.05381 R3 2.05400 -0.00006 -0.00028 0.00006 -0.00022 2.05378 R4 2.05516 -0.00008 -0.00037 0.00004 -0.00033 2.05483 R5 2.05381 -0.00008 0.00009 0.00003 0.00012 2.05393 R6 2.06520 0.00003 0.00100 -0.00008 0.00093 2.06613 R7 2.06888 0.00001 -0.00111 -0.00001 -0.00112 2.06776 R8 1.84554 -0.00038 -0.00071 -0.00013 -0.00084 1.84470 R9 2.63610 0.00002 0.00063 0.00004 0.00067 2.63677 R10 2.64007 -0.00004 -0.00053 -0.00004 -0.00057 2.63950 R11 2.63902 -0.00005 -0.00071 -0.00009 -0.00080 2.63822 R12 2.63475 0.00004 0.00052 -0.00000 0.00052 2.63527 R13 2.64309 -0.00003 0.00069 -0.00006 0.00063 2.64372 R14 2.64853 0.00008 -0.00050 -0.00002 -0.00052 2.64801 R15 2.87769 -0.00002 -0.00185 0.00024 -0.00161 2.87608 R16 2.86881 -0.00003 0.00116 -0.00031 0.00086 2.86967 R17 2.28899 0.00001 -0.00082 0.00008 -0.00074 2.28825 R18 2.56044 0.00014 0.00122 -0.00005 0.00117 2.56161 A1 2.09774 -0.00001 -0.00012 -0.00007 -0.00019 2.09755 A2 2.09737 0.00001 -0.00002 0.00003 0.00001 2.09738 A3 2.08807 -0.00000 0.00013 0.00005 0.00018 2.08825 A4 2.09768 -0.00002 -0.00033 -0.00003 -0.00036 2.09732 A5 2.08944 -0.00001 0.00007 0.00000 0.00007 2.08951 A6 2.09606 0.00003 0.00026 0.00003 0.00029 2.09636 A7 2.09579 0.00002 0.00029 0.00011 0.00040 2.09619 A8 2.08881 0.00001 0.00034 -0.00002 0.00032 2.08913 A9 2.09858 -0.00002 -0.00063 -0.00008 -0.00071 2.09787 A10 2.09155 -0.00002 0.00056 -0.00001 0.00055 2.09210 A11 2.08703 0.00000 -0.00042 0.00009 -0.00033 2.08670 A12 2.10460 0.00001 -0.00013 -0.00008 -0.00021 2.10439 A13 2.09815 -0.00001 -0.00127 0.00001 -0.00126 2.09689 A14 2.08313 -0.00001 0.00054 -0.00002 0.00053 2.08366 A15 2.10186 0.00002 0.00074 0.00001 0.00075 2.10261 A16 2.07716 -0.00004 -0.00038 0.00008 -0.00029 2.07687 A17 2.10680 0.00000 0.00062 -0.00002 0.00062 2.10742 A18 2.09922 0.00003 -0.00033 -0.00006 -0.00037 2.09885 A19 2.18718 -0.00009 0.00154 -0.00010 0.00145 2.18863 A20 1.95305 0.00023 -0.00144 0.00019 -0.00125 1.95180 A21 2.14245 -0.00014 -0.00005 -0.00008 -0.00013 2.14233 A22 1.89785 0.00001 -0.00009 0.00001 -0.00007 1.89779 A23 1.92431 -0.00008 0.00088 -0.00029 0.00059 1.92490 A24 1.91354 -0.00015 -0.00348 0.00010 -0.00338 1.91017 A25 1.92559 -0.00010 0.00215 -0.00036 0.00179 1.92738 A26 1.86686 -0.00015 -0.00049 0.00015 -0.00034 1.86653 A27 1.93451 0.00046 0.00091 0.00039 0.00130 1.93581 A28 1.85163 -0.00007 -0.00021 -0.00008 -0.00029 1.85134 D1 -0.00122 -0.00001 -0.00014 -0.00022 -0.00036 -0.00158 D2 -3.14149 -0.00002 -0.00123 -0.00045 -0.00168 3.14001 D3 3.13959 0.00000 0.00098 0.00009 0.00107 3.14067 D4 -0.00068 -0.00001 -0.00012 -0.00013 -0.00025 -0.00092 D5 0.00205 -0.00000 -0.00001 0.00010 0.00010 0.00215 D6 -3.13997 0.00002 0.00096 0.00044 0.00140 -3.13858 D7 -3.13876 -0.00001 -0.00112 -0.00021 -0.00134 -3.14010 D8 0.00240 0.00001 -0.00015 0.00012 -0.00003 0.00236 D9 -0.00079 0.00000 -0.00178 0.00003 -0.00174 -0.00253 D10 3.13811 0.00001 -0.00047 -0.00010 -0.00057 3.13754 D11 3.13948 0.00001 -0.00068 0.00026 -0.00043 3.13906 D12 -0.00480 0.00001 0.00062 0.00012 0.00074 -0.00405 D13 0.01110 0.00002 -0.00138 0.00051 -0.00087 0.01023 D14 -3.14070 0.00001 0.00089 0.00023 0.00112 -3.13958 D15 -3.13006 -0.00000 -0.00234 0.00018 -0.00217 -3.13222 D16 0.00133 -0.00001 -0.00007 -0.00010 -0.00018 0.00115 D17 -3.13585 -0.00001 0.00046 -0.00024 0.00022 -3.13563 D18 0.00410 0.00001 -0.00686 -0.00092 -0.00778 -0.00369 D19 0.00842 -0.00002 -0.00084 -0.00010 -0.00094 0.00748 D20 -3.13481 0.00000 -0.00816 -0.00079 -0.00895 3.13942 D21 3.12479 0.00001 0.00281 -0.00018 0.00263 3.12741 D22 -0.01517 -0.00001 0.01010 0.00050 0.01059 -0.00458 D23 -0.00669 0.00002 0.00057 0.00009 0.00066 -0.00603 D24 3.13654 -0.00000 0.00785 0.00077 0.00863 -3.13802 D25 0.08658 0.00008 0.11929 0.00005 0.11935 0.20592 D26 2.18315 -0.00003 0.12115 -0.00034 0.12080 2.30395 D27 -2.03549 0.00001 0.12248 -0.00014 0.12234 -1.91315 D28 -3.05668 0.00010 0.11188 -0.00064 0.11124 -2.94544 D29 -0.96011 -0.00000 0.11373 -0.00104 0.11269 -0.84742 D30 1.10444 0.00004 0.11507 -0.00084 0.11423 1.21867 D31 2.68350 -0.00014 -0.06610 0.00100 -0.06510 2.61840 D32 0.62856 0.00001 -0.06389 0.00084 -0.06304 0.56551 D33 -1.47131 -0.00004 -0.06673 0.00096 -0.06577 -1.53708 D34 -0.49131 -0.00003 -0.06408 0.00159 -0.06249 -0.55381 D35 -2.54626 0.00013 -0.06187 0.00143 -0.06044 -2.60670 D36 1.63706 0.00008 -0.06471 0.00155 -0.06316 1.57390 D37 -3.08839 -0.00013 -0.00155 0.00007 -0.00147 -3.08987 D38 0.02096 -0.00001 0.00045 0.00064 0.00109 0.02205 Item Value Threshold Converged? Maximum Force 0.000456 0.002500 YES RMS Force 0.000087 0.001667 YES Maximum Displacement 0.227603 0.010000 NO RMS Displacement 0.077596 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487798 0.000000 3 H 2.488006 4.302019 0.000000 4 H 4.300987 2.476424 4.960850 0.000000 5 H 4.303205 4.962124 2.478781 4.295157 0.000000 6 H 5.888506 4.698342 5.536631 2.380275 3.771522 7 H 5.887813 5.416015 4.837296 3.595860 2.646331 8 H 7.120428 6.344571 6.426693 4.545884 4.655617 9 C 1.086690 2.156910 2.157510 3.402852 3.405131 10 C 2.156938 1.086830 3.400404 2.154869 3.875317 11 C 2.158131 3.401080 1.086815 3.874047 2.155985 12 C 3.404447 2.152839 3.873483 1.087371 3.396772 13 C 3.404788 3.875272 2.151187 3.398792 1.086891 14 C 3.894372 3.408710 3.408599 2.154173 2.153949 15 C 6.121362 5.557439 5.162250 3.700780 3.073312 16 C 5.416317 4.691598 4.685826 2.737564 2.726322 17 O 6.587943 6.422617 5.202847 4.794893 2.967966 18 O 6.545353 5.602610 5.995501 3.644309 4.219174 6 7 8 9 10 6 H 0.000000 7 H 1.777983 0.000000 8 H 3.420077 3.943980 0.000000 9 C 4.821853 4.821915 6.154761 0.000000 10 C 4.022675 4.500792 5.659107 1.395320 0.000000 11 C 4.581445 4.113563 5.710390 1.396764 2.413719 12 C 2.632176 3.317686 4.581371 2.418796 1.396086 13 C 3.427640 2.772239 4.647540 2.419749 2.788459 14 C 2.160036 2.162479 3.968233 2.807685 2.427563 15 C 2.146359 2.114677 1.877012 5.070309 4.692028 16 C 1.093346 1.094209 3.210357 4.329629 3.825705 17 O 3.236826 2.602161 2.282344 5.583214 5.474217 18 O 2.476965 3.229250 0.976171 5.538152 4.924463 11 12 13 14 15 11 C 0.000000 12 C 2.786681 0.000000 13 C 1.394524 2.412739 0.000000 14 C 2.426949 1.398995 1.401268 0.000000 15 C 4.430887 3.511008 3.156928 2.504478 0.000000 16 C 3.821036 2.539804 2.535552 1.521958 1.518564 17 O 4.690967 4.435999 3.426592 3.246008 1.210889 18 O 5.177032 3.747750 4.076755 3.193684 1.355547 16 17 18 16 C 0.000000 17 O 2.429534 0.000000 18 O 2.382111 2.253778 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.895565 0.288947 -0.819017 2 1 0 2.977424 -1.981228 -0.380311 3 1 0 2.478006 2.291623 -0.406718 4 1 0 0.664641 -2.242811 0.465437 5 1 0 0.162420 2.022781 0.435980 6 1 0 -1.333313 -1.312595 1.364651 7 1 0 -1.335596 0.388688 1.881232 8 1 0 -3.131366 -0.659004 -1.470265 9 6 0 2.880733 0.172441 -0.448288 10 6 0 2.365941 -1.100727 -0.201410 11 6 0 2.084983 1.296542 -0.215632 12 6 0 1.062625 -1.248656 0.276651 13 6 0 0.783828 1.147885 0.263528 14 6 0 0.261570 -0.127330 0.517744 15 6 0 -2.171981 0.080442 -0.036398 16 6 0 -1.160735 -0.284122 1.036221 17 8 0 -2.604741 1.192218 -0.243586 18 8 0 -2.522705 -0.994124 -0.784600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9504603 0.8296773 0.7237906 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2750079133 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130185525 A.U. after 13 cycles Convg = 0.3724D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000514328 RMS 0.000113113 Step number 21 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.10D+00 RLast= 3.26D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00006 0.00101 0.01561 0.01871 0.01958 Eigenvalues --- 0.01981 0.01995 0.02004 0.02012 0.02030 Eigenvalues --- 0.02068 0.03188 0.04998 0.06012 0.06928 Eigenvalues --- 0.09013 0.13147 0.15907 0.15996 0.16004 Eigenvalues --- 0.16010 0.16019 0.16996 0.20181 0.21922 Eigenvalues --- 0.22052 0.22266 0.23586 0.26503 0.28903 Eigenvalues --- 0.31011 0.34445 0.34740 0.36697 0.40165 Eigenvalues --- 0.40496 0.43190 0.43781 0.43814 0.43927 Eigenvalues --- 0.44046 0.44071 0.44307 0.44754 0.45918 Eigenvalues --- 0.47417 0.69839 0.985231000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.42147 0.45102 0.18424 -0.22893 0.21126 DIIS coeff's: -0.47888 0.43981 Cosine: 0.837 > 0.500 Length: 0.765 GDIIS step was calculated using 7 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.03940294 RMS(Int)= 0.00040374 Iteration 2 RMS(Cart)= 0.00062953 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05355 -0.00000 -0.00005 0.00006 0.00001 2.05356 R2 2.05381 0.00001 -0.00006 0.00007 0.00001 2.05382 R3 2.05378 -0.00000 -0.00004 0.00006 0.00003 2.05381 R4 2.05483 -0.00001 0.00003 0.00003 0.00006 2.05489 R5 2.05393 0.00007 -0.00016 0.00002 -0.00014 2.05379 R6 2.06613 -0.00006 -0.00035 -0.00009 -0.00044 2.06568 R7 2.06776 -0.00003 0.00053 0.00005 0.00058 2.06834 R8 1.84470 -0.00005 0.00015 -0.00010 0.00005 1.84474 R9 2.63677 -0.00003 -0.00033 0.00002 -0.00031 2.63646 R10 2.63950 0.00007 0.00031 -0.00006 0.00025 2.63976 R11 2.63822 0.00008 0.00043 -0.00008 0.00035 2.63857 R12 2.63527 -0.00005 -0.00026 0.00001 -0.00024 2.63503 R13 2.64372 -0.00008 -0.00028 -0.00010 -0.00038 2.64334 R14 2.64801 -0.00007 0.00030 0.00007 0.00036 2.64838 R15 2.87608 -0.00023 0.00035 0.00029 0.00063 2.87672 R16 2.86967 -0.00009 -0.00041 -0.00021 -0.00062 2.86905 R17 2.28825 0.00000 0.00025 0.00012 0.00038 2.28862 R18 2.56161 -0.00000 -0.00015 -0.00022 -0.00036 2.56125 A1 2.09755 -0.00002 0.00012 -0.00006 0.00006 2.09761 A2 2.09738 -0.00000 -0.00002 0.00004 0.00002 2.09740 A3 2.08825 0.00002 -0.00010 0.00002 -0.00008 2.08818 A4 2.09732 -0.00002 0.00017 -0.00006 0.00012 2.09743 A5 2.08951 0.00002 -0.00004 -0.00001 -0.00005 2.08946 A6 2.09636 0.00000 -0.00013 0.00007 -0.00006 2.09629 A7 2.09619 0.00003 -0.00021 0.00009 -0.00011 2.09607 A8 2.08913 0.00002 -0.00013 -0.00000 -0.00013 2.08900 A9 2.09787 -0.00005 0.00033 -0.00009 0.00024 2.09811 A10 2.09210 0.00001 -0.00031 -0.00000 -0.00031 2.09179 A11 2.08670 0.00005 0.00018 0.00005 0.00023 2.08693 A12 2.10439 -0.00006 0.00013 -0.00005 0.00007 2.10446 A13 2.09689 0.00005 0.00059 0.00001 0.00060 2.09749 A14 2.08366 -0.00008 -0.00029 -0.00006 -0.00035 2.08330 A15 2.10261 0.00002 -0.00031 0.00005 -0.00026 2.10235 A16 2.07687 0.00008 0.00008 0.00001 0.00009 2.07696 A17 2.10742 0.00044 -0.00001 -0.00007 -0.00007 2.10735 A18 2.09885 -0.00051 -0.00006 0.00006 0.00001 2.09886 A19 2.18863 -0.00025 -0.00048 -0.00046 -0.00094 2.18770 A20 1.95180 0.00009 0.00049 0.00053 0.00102 1.95282 A21 2.14233 0.00016 -0.00005 -0.00005 -0.00010 2.14223 A22 1.89779 -0.00001 -0.00021 -0.00008 -0.00029 1.89750 A23 1.92490 0.00011 -0.00003 -0.00008 -0.00012 1.92478 A24 1.91017 0.00023 0.00158 0.00003 0.00161 1.91177 A25 1.92738 0.00009 -0.00071 -0.00032 -0.00103 1.92635 A26 1.86653 0.00002 -0.00019 -0.00007 -0.00026 1.86627 A27 1.93581 -0.00044 -0.00042 0.00051 0.00009 1.93591 A28 1.85134 -0.00007 0.00018 -0.00025 -0.00007 1.85127 D1 -0.00158 0.00000 0.00023 -0.00036 -0.00012 -0.00170 D2 3.14001 -0.00000 0.00062 -0.00016 0.00047 3.14048 D3 3.14067 -0.00001 -0.00053 0.00000 -0.00053 3.14014 D4 -0.00092 -0.00001 -0.00014 0.00020 0.00006 -0.00086 D5 0.00215 0.00000 -0.00003 -0.00004 -0.00006 0.00209 D6 -3.13858 0.00000 -0.00045 0.00010 -0.00035 -3.13892 D7 -3.14010 0.00001 0.00074 -0.00040 0.00034 -3.13976 D8 0.00236 0.00001 0.00032 -0.00026 0.00006 0.00242 D9 -0.00253 0.00001 0.00090 0.00013 0.00103 -0.00150 D10 3.13754 -0.00002 0.00030 0.00008 0.00038 3.13792 D11 3.13906 0.00001 0.00051 -0.00007 0.00044 3.13950 D12 -0.00405 -0.00001 -0.00009 -0.00012 -0.00021 -0.00426 D13 0.01023 0.00004 0.00056 0.00035 0.00091 0.01114 D14 -3.13958 0.00001 -0.00068 0.00037 -0.00032 -3.13989 D15 -3.13222 0.00004 0.00098 0.00022 0.00120 -3.13103 D16 0.00115 0.00001 -0.00026 0.00023 -0.00003 0.00112 D17 -3.13563 0.00001 -0.00046 0.00004 -0.00042 -3.13605 D18 -0.00369 -0.00004 0.00351 0.00017 0.00369 -0.00000 D19 0.00748 0.00004 0.00015 0.00009 0.00023 0.00771 D20 3.13942 -0.00001 0.00411 0.00023 0.00434 -3.13943 D21 3.12741 -0.00007 -0.00120 -0.00013 -0.00133 3.12609 D22 -0.00458 -0.00002 -0.00514 -0.00027 -0.00541 -0.00999 D23 -0.00603 -0.00004 0.00003 -0.00014 -0.00011 -0.00614 D24 -3.13802 0.00001 -0.00391 -0.00028 -0.00419 3.14097 D25 0.20592 -0.00008 -0.05899 -0.00099 -0.05998 0.14594 D26 2.30395 0.00005 -0.05973 -0.00135 -0.06108 2.24286 D27 -1.91315 -0.00014 -0.06068 -0.00132 -0.06200 -1.97514 D28 -2.94544 -0.00012 -0.05498 -0.00085 -0.05583 -3.00127 D29 -0.84742 -0.00000 -0.05572 -0.00121 -0.05693 -0.90435 D30 1.21867 -0.00019 -0.05667 -0.00118 -0.05784 1.16083 D31 2.61840 0.00009 0.02862 0.00257 0.03119 2.64959 D32 0.56551 -0.00003 0.02814 0.00268 0.03083 0.59634 D33 -1.53708 0.00009 0.02937 0.00282 0.03219 -1.50489 D34 -0.55381 0.00002 0.02704 0.00344 0.03048 -0.52333 D35 -2.60670 -0.00010 0.02656 0.00355 0.03011 -2.57658 D36 1.57390 0.00002 0.02778 0.00369 0.03147 1.60537 D37 -3.08987 0.00003 0.00002 -0.00049 -0.00047 -3.09034 D38 0.02205 -0.00004 -0.00153 0.00035 -0.00118 0.02087 Item Value Threshold Converged? Maximum Force 0.000514 0.002500 YES RMS Force 0.000113 0.001667 YES Maximum Displacement 0.117904 0.010000 NO RMS Displacement 0.039414 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487805 0.000000 3 H 2.488065 4.302000 0.000000 4 H 4.300893 2.476288 4.960721 0.000000 5 H 4.303527 4.962230 2.479075 4.295061 0.000000 6 H 5.888153 4.693337 5.540177 2.371009 3.776870 7 H 5.885691 5.396094 4.855934 3.568019 2.683363 8 H 7.152917 6.431808 6.394061 4.642995 4.585289 9 C 1.086698 2.156839 2.157573 3.402722 3.405437 10 C 2.156831 1.086836 3.400286 2.154875 3.875420 11 C 2.158271 3.401090 1.086829 3.873904 2.156176 12 C 3.404491 2.152978 3.873321 1.087402 3.396568 13 C 3.404908 3.875463 2.151006 3.398984 1.086819 14 C 3.894393 3.408688 3.408517 2.154164 2.153845 15 C 6.124472 5.590080 5.131767 3.746697 3.017482 16 C 5.416677 4.691819 4.686102 2.737739 2.726362 17 O 6.566629 6.438043 5.140970 4.828181 2.878640 18 O 6.581064 5.683188 5.978729 3.737547 4.167974 6 7 8 9 10 6 H 0.000000 7 H 1.777860 0.000000 8 H 3.416354 3.939214 0.000000 9 C 4.821494 4.820002 6.184457 0.000000 10 C 4.019383 4.486894 5.723468 1.395156 0.000000 11 C 4.583689 4.125244 5.699021 1.396899 2.413639 12 C 2.627209 3.299986 4.646603 2.418770 1.396272 13 C 3.431196 2.791367 4.619964 2.419922 2.788643 14 C 2.160072 2.162261 3.981974 2.807699 2.427601 15 C 2.147068 2.114423 1.876817 5.073115 4.714546 16 C 1.093112 1.094518 3.210478 4.329984 3.826049 17 O 3.241945 2.607657 2.282097 5.562880 5.478068 18 O 2.471059 3.223122 0.976195 5.571611 4.987015 11 12 13 14 15 11 C 0.000000 12 C 2.786505 0.000000 13 C 1.394396 2.412796 0.000000 14 C 2.426825 1.398796 1.401460 0.000000 15 C 4.411669 3.538816 3.127923 2.504565 0.000000 16 C 3.821269 2.539881 2.536015 1.522293 1.518234 17 O 4.644938 4.448019 3.373342 3.231661 1.211088 18 O 5.176556 3.812709 4.060866 3.212007 1.355355 16 17 18 16 C 0.000000 17 O 2.428826 0.000000 18 O 2.382492 2.253717 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.897121 0.351061 -0.800947 2 1 0 3.026887 -1.943408 -0.391950 3 1 0 2.431750 2.317211 -0.379745 4 1 0 0.714677 -2.265176 0.433974 5 1 0 0.116015 1.987951 0.441703 6 1 0 -1.325744 -1.401295 1.277821 7 1 0 -1.330179 0.263177 1.902563 8 1 0 -3.162677 -0.576155 -1.481943 9 6 0 2.882531 0.208083 -0.438900 10 6 0 2.394697 -1.078566 -0.208654 11 6 0 2.059831 1.311719 -0.201248 12 6 0 1.091266 -1.260394 0.257801 13 6 0 0.758890 1.129384 0.266348 14 6 0 0.263589 -0.159932 0.503902 15 6 0 -2.172246 0.077882 -0.028078 16 6 0 -1.157135 -0.353692 1.015152 17 8 0 -2.583871 1.206666 -0.180214 18 8 0 -2.553177 -0.954200 -0.819712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9635255 0.8281546 0.7220850 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2679412064 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130209461 A.U. after 11 cycles Convg = 0.8721D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000329555 RMS 0.000064981 Step number 22 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.64D-01 DXMaxT set to 4.25D-01 Eigenvalues --- 0.00040 0.00180 0.00955 0.01647 0.01959 Eigenvalues --- 0.01981 0.01990 0.01995 0.02008 0.02016 Eigenvalues --- 0.02031 0.03132 0.04924 0.05356 0.06069 Eigenvalues --- 0.09225 0.12486 0.14024 0.15990 0.16002 Eigenvalues --- 0.16011 0.16018 0.16149 0.17197 0.21997 Eigenvalues --- 0.22080 0.22709 0.23474 0.27213 0.28208 Eigenvalues --- 0.32737 0.34089 0.34790 0.35907 0.40107 Eigenvalues --- 0.40444 0.41815 0.43340 0.43777 0.43843 Eigenvalues --- 0.43931 0.44068 0.44109 0.44435 0.45138 Eigenvalues --- 0.47670 0.63837 0.985471000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Cosine: -0.528 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.72392 -0.66635 0.08202 -0.06900 -0.42246 DIIS coeff's: 0.12870 0.28237 -0.05919 Cosine: 0.912 > 0.500 Length: 1.491 GDIIS step was calculated using 8 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02903588 RMS(Int)= 0.00023138 Iteration 2 RMS(Cart)= 0.00034939 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05356 -0.00000 -0.00003 0.00005 0.00003 2.05359 R2 2.05382 0.00000 -0.00003 0.00005 0.00003 2.05385 R3 2.05381 -0.00001 -0.00001 0.00004 0.00003 2.05384 R4 2.05489 -0.00001 0.00000 0.00006 0.00006 2.05495 R5 2.05379 0.00004 -0.00014 0.00003 -0.00010 2.05369 R6 2.06568 -0.00002 -0.00037 0.00002 -0.00035 2.06534 R7 2.06834 -0.00002 0.00042 0.00005 0.00047 2.06881 R8 1.84474 -0.00002 0.00010 0.00001 0.00010 1.84484 R9 2.63646 -0.00002 -0.00018 -0.00006 -0.00024 2.63623 R10 2.63976 0.00005 0.00017 0.00004 0.00021 2.63997 R11 2.63857 0.00006 0.00025 0.00004 0.00029 2.63886 R12 2.63503 -0.00003 -0.00012 -0.00005 -0.00017 2.63486 R13 2.64334 -0.00004 -0.00015 -0.00011 -0.00026 2.64308 R14 2.64838 -0.00006 0.00011 0.00009 0.00020 2.64858 R15 2.87672 -0.00015 0.00023 0.00013 0.00036 2.87707 R16 2.86905 -0.00003 -0.00029 -0.00002 -0.00032 2.86873 R17 2.28862 0.00002 0.00019 0.00015 0.00034 2.28896 R18 2.56125 -0.00003 -0.00017 -0.00030 -0.00048 2.56077 A1 2.09761 -0.00001 0.00005 -0.00005 0.00000 2.09761 A2 2.09740 0.00000 -0.00000 0.00005 0.00005 2.09745 A3 2.08818 0.00001 -0.00005 -0.00000 -0.00005 2.08813 A4 2.09743 -0.00001 0.00009 -0.00001 0.00008 2.09751 A5 2.08946 0.00001 0.00000 0.00000 0.00000 2.08946 A6 2.09629 -0.00001 -0.00009 0.00001 -0.00008 2.09621 A7 2.09607 0.00002 -0.00008 0.00001 -0.00007 2.09600 A8 2.08900 0.00000 -0.00013 -0.00002 -0.00014 2.08886 A9 2.09811 -0.00002 0.00021 0.00001 0.00022 2.09833 A10 2.09179 0.00001 -0.00020 -0.00002 -0.00022 2.09158 A11 2.08693 0.00003 0.00015 0.00003 0.00018 2.08711 A12 2.10446 -0.00003 0.00005 -0.00001 0.00004 2.10449 A13 2.09749 0.00004 0.00048 0.00013 0.00061 2.09811 A14 2.08330 -0.00005 -0.00027 -0.00009 -0.00036 2.08294 A15 2.10235 0.00001 -0.00023 -0.00003 -0.00026 2.10209 A16 2.07696 0.00005 0.00011 0.00003 0.00014 2.07710 A17 2.10735 0.00028 0.00000 0.00013 0.00014 2.10749 A18 2.09886 -0.00033 -0.00011 -0.00016 -0.00026 2.09860 A19 2.18770 -0.00014 -0.00076 -0.00032 -0.00108 2.18661 A20 1.95282 0.00007 0.00074 0.00041 0.00115 1.95397 A21 2.14223 0.00007 0.00000 -0.00008 -0.00008 2.14215 A22 1.89750 -0.00000 -0.00013 -0.00013 -0.00026 1.89724 A23 1.92478 0.00006 0.00018 0.00006 0.00024 1.92502 A24 1.91177 0.00011 0.00147 0.00014 0.00161 1.91338 A25 1.92635 0.00004 -0.00086 -0.00025 -0.00111 1.92524 A26 1.86627 -0.00001 -0.00050 -0.00007 -0.00057 1.86571 A27 1.93591 -0.00020 -0.00017 0.00024 0.00007 1.93598 A28 1.85127 -0.00003 -0.00009 0.00010 0.00001 1.85128 D1 -0.00170 0.00000 0.00004 -0.00013 -0.00008 -0.00179 D2 3.14048 -0.00000 0.00021 0.00019 0.00041 3.14089 D3 3.14014 -0.00001 -0.00047 -0.00014 -0.00061 3.13953 D4 -0.00086 -0.00001 -0.00030 0.00018 -0.00012 -0.00098 D5 0.00209 0.00000 0.00010 -0.00014 -0.00004 0.00205 D6 -3.13892 -0.00000 -0.00012 -0.00028 -0.00039 -3.13932 D7 -3.13976 0.00001 0.00061 -0.00013 0.00049 -3.13927 D8 0.00242 0.00001 0.00040 -0.00027 0.00013 0.00255 D9 -0.00150 0.00001 0.00076 0.00017 0.00093 -0.00057 D10 3.13792 -0.00001 0.00001 0.00045 0.00045 3.13837 D11 3.13950 0.00001 0.00059 -0.00014 0.00045 3.13994 D12 -0.00426 -0.00000 -0.00016 0.00013 -0.00003 -0.00430 D13 0.01114 0.00002 0.00132 -0.00026 0.00106 0.01221 D14 -3.13989 0.00000 -0.00024 -0.00010 -0.00034 -3.14024 D15 -3.13103 0.00002 0.00153 -0.00012 0.00142 -3.12961 D16 0.00112 0.00001 -0.00003 0.00004 0.00001 0.00113 D17 -3.13605 0.00001 -0.00022 -0.00008 -0.00030 -3.13635 D18 -0.00000 -0.00002 0.00201 0.00092 0.00293 0.00293 D19 0.00771 0.00002 0.00053 -0.00035 0.00017 0.00789 D20 -3.13943 -0.00000 0.00276 0.00065 0.00341 -3.13602 D21 3.12609 -0.00004 -0.00198 0.00043 -0.00155 3.12453 D22 -0.00999 -0.00002 -0.00421 -0.00057 -0.00477 -0.01476 D23 -0.00614 -0.00002 -0.00043 0.00027 -0.00016 -0.00630 D24 3.14097 0.00000 -0.00266 -0.00073 -0.00338 3.13759 D25 0.14594 -0.00002 -0.04127 -0.00085 -0.04213 0.10381 D26 2.24286 0.00003 -0.04187 -0.00113 -0.04301 2.19986 D27 -1.97514 -0.00008 -0.04314 -0.00123 -0.04437 -2.01951 D28 -3.00127 -0.00005 -0.03901 0.00016 -0.03885 -3.04012 D29 -0.90435 0.00001 -0.03961 -0.00012 -0.03973 -0.94408 D30 1.16083 -0.00010 -0.04088 -0.00022 -0.04109 1.11974 D31 2.64959 0.00003 0.02925 0.00183 0.03107 2.68067 D32 0.59634 -0.00002 0.02890 0.00194 0.03084 0.62718 D33 -1.50489 0.00005 0.03035 0.00215 0.03251 -1.47239 D34 -0.52333 0.00002 0.02858 0.00240 0.03098 -0.49235 D35 -2.57658 -0.00004 0.02823 0.00252 0.03075 -2.54584 D36 1.60537 0.00004 0.02969 0.00272 0.03241 1.63778 D37 -3.09034 -0.00000 -0.00045 -0.00055 -0.00100 -3.09134 D38 0.02087 -0.00002 -0.00111 0.00000 -0.00111 0.01976 Item Value Threshold Converged? Maximum Force 0.000330 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.099440 0.010000 NO RMS Displacement 0.029054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487770 0.000000 3 H 2.488165 4.302004 0.000000 4 H 4.300829 2.476263 4.960615 0.000000 5 H 4.303899 4.962380 2.479413 4.294930 0.000000 6 H 5.888382 4.691514 5.541967 2.367033 3.779082 7 H 5.883391 5.381194 4.868575 3.547602 2.709392 8 H 7.185121 6.500857 6.378649 4.715133 4.538644 9 C 1.086712 2.156785 2.157639 3.402630 3.405759 10 C 2.156733 1.086850 3.400214 2.154907 3.875560 11 C 2.158412 3.401113 1.086844 3.873783 2.156424 12 C 3.404512 2.153129 3.873182 1.087435 3.396392 13 C 3.405049 3.875680 2.150850 3.399147 1.086766 14 C 3.894374 3.408709 3.408377 2.154177 2.153672 15 C 6.126707 5.612966 5.110179 3.778663 2.977191 16 C 5.416840 4.692109 4.686007 2.738076 2.725907 17 O 6.543675 6.442209 5.089677 4.847488 2.809037 18 O 6.616562 5.749086 5.975112 3.808361 4.135362 6 7 8 9 10 6 H 0.000000 7 H 1.777750 0.000000 8 H 3.413122 3.933957 0.000000 9 C 4.821674 4.817876 6.214011 0.000000 10 C 4.018304 4.476283 5.776427 1.395032 0.000000 11 C 4.584899 4.132902 5.698672 1.397009 2.413591 12 C 2.625213 3.286782 4.698163 2.418739 1.396425 13 C 3.432982 2.804524 4.606101 2.420091 2.788848 14 C 2.160276 2.161813 3.996321 2.807664 2.427638 15 C 2.147955 2.114033 1.876644 5.075142 4.730371 16 C 1.092929 1.094769 3.210855 4.330134 3.826344 17 O 3.246866 2.613159 2.281885 5.541066 5.474131 18 O 2.465756 3.216443 0.976249 5.604943 5.040177 11 12 13 14 15 11 C 0.000000 12 C 2.786352 0.000000 13 C 1.394306 2.412867 0.000000 14 C 2.426658 1.398657 1.401566 0.000000 15 C 4.398105 3.558255 3.107325 2.504643 0.000000 16 C 3.821197 2.540025 2.536081 1.522482 1.518067 17 O 4.605091 4.451267 3.329414 3.217016 1.211267 18 O 5.184733 3.865611 4.056074 3.230775 1.355101 16 17 18 16 C 0.000000 17 O 2.428159 0.000000 18 O 2.383069 2.253599 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.898748 0.393256 -0.785698 2 1 0 3.060678 -1.917524 -0.402377 3 1 0 2.401076 2.333370 -0.356860 4 1 0 0.748782 -2.281224 0.406781 5 1 0 0.084884 1.961902 0.446104 6 1 0 -1.320958 -1.461504 1.211192 7 1 0 -1.324791 0.172085 1.912453 8 1 0 -3.194908 -0.514654 -1.479754 9 6 0 2.884305 0.231847 -0.431020 10 6 0 2.414572 -1.063863 -0.215152 11 6 0 2.043400 1.320874 -0.189082 12 6 0 1.110990 -1.269304 0.241434 13 6 0 0.742520 1.115107 0.268589 14 6 0 0.265412 -0.183703 0.491854 15 6 0 -2.171980 0.077485 -0.022091 16 6 0 -1.154139 -0.402911 0.996607 17 8 0 -2.560284 1.218907 -0.138479 18 8 0 -2.585215 -0.923768 -0.836355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9752425 0.8270145 0.7203778 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2660154311 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) 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) = -460.130214780 A.U. after 11 cycles Convg = 0.4139D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000163529 RMS 0.000025502 Step number 23 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.60D-01 RLast= 1.28D-01 DXMaxT set to 4.25D-01 Eigenvalues --- 0.00046 0.00134 0.01157 0.01658 0.01960 Eigenvalues --- 0.01981 0.01989 0.01995 0.02002 0.02016 Eigenvalues --- 0.02026 0.03119 0.04847 0.05232 0.05710 Eigenvalues --- 0.09274 0.11356 0.13954 0.15943 0.16001 Eigenvalues --- 0.16005 0.16013 0.16175 0.17035 0.19852 Eigenvalues --- 0.22004 0.22119 0.23362 0.25095 0.28293 Eigenvalues --- 0.32332 0.33278 0.34645 0.34984 0.40040 Eigenvalues --- 0.40501 0.41839 0.43266 0.43761 0.43836 Eigenvalues --- 0.43928 0.44065 0.44102 0.44429 0.45040 Eigenvalues --- 0.47587 0.63521 0.985601000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.24992 0.27270 -0.04384 -0.43860 0.09480 DIIS coeff's: -0.19293 0.04606 0.07695 -0.06507 Cosine: 0.724 > 0.500 Length: 0.743 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00253238 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05359 -0.00001 -0.00002 0.00001 -0.00002 2.05357 R2 2.05385 -0.00001 -0.00002 0.00000 -0.00002 2.05383 R3 2.05384 -0.00001 -0.00002 0.00000 -0.00002 2.05381 R4 2.05495 -0.00001 -0.00004 0.00002 -0.00002 2.05494 R5 2.05369 -0.00002 -0.00003 -0.00000 -0.00004 2.05365 R6 2.06534 0.00001 -0.00000 0.00001 0.00000 2.06534 R7 2.06881 0.00001 -0.00000 0.00005 0.00005 2.06886 R8 1.84484 -0.00004 -0.00011 0.00004 -0.00007 1.84477 R9 2.63623 -0.00001 0.00004 -0.00006 -0.00002 2.63620 R10 2.63997 0.00001 -0.00003 0.00006 0.00003 2.63999 R11 2.63886 0.00001 -0.00005 0.00008 0.00003 2.63889 R12 2.63486 -0.00000 0.00003 -0.00005 -0.00001 2.63484 R13 2.64308 -0.00002 -0.00000 -0.00004 -0.00004 2.64304 R14 2.64858 0.00003 0.00001 0.00002 0.00003 2.64861 R15 2.87707 0.00001 -0.00013 -0.00001 -0.00014 2.87693 R16 2.86873 0.00000 0.00003 -0.00001 0.00003 2.86876 R17 2.28896 -0.00000 0.00000 0.00001 0.00001 2.28897 R18 2.56077 0.00001 0.00005 -0.00004 0.00001 2.56078 A1 2.09761 -0.00000 -0.00004 0.00001 -0.00003 2.09758 A2 2.09745 0.00000 0.00002 0.00001 0.00003 2.09748 A3 2.08813 -0.00000 0.00002 -0.00002 0.00000 2.08813 A4 2.09751 -0.00000 -0.00004 0.00002 -0.00002 2.09749 A5 2.08946 -0.00000 0.00001 0.00001 0.00002 2.08948 A6 2.09621 0.00000 0.00003 -0.00003 0.00001 2.09622 A7 2.09600 -0.00000 0.00006 -0.00005 0.00001 2.09601 A8 2.08886 -0.00000 -0.00000 -0.00000 -0.00001 2.08885 A9 2.09833 0.00000 -0.00006 0.00005 -0.00001 2.09832 A10 2.09158 -0.00001 0.00001 -0.00002 -0.00001 2.09156 A11 2.08711 -0.00000 0.00002 -0.00000 0.00002 2.08713 A12 2.10449 0.00001 -0.00003 0.00002 -0.00001 2.10449 A13 2.09811 0.00000 0.00002 0.00005 0.00006 2.09817 A14 2.08294 0.00000 -0.00005 -0.00001 -0.00006 2.08288 A15 2.10209 -0.00000 0.00003 -0.00004 -0.00001 2.10208 A16 2.07710 -0.00001 0.00001 0.00000 0.00001 2.07711 A17 2.10749 -0.00003 0.00008 -0.00002 0.00006 2.10755 A18 2.09860 0.00004 -0.00009 0.00001 -0.00008 2.09852 A19 2.18661 0.00000 -0.00028 0.00005 -0.00023 2.18638 A20 1.95397 0.00004 0.00036 -0.00003 0.00033 1.95431 A21 2.14215 -0.00004 -0.00007 -0.00002 -0.00008 2.14207 A22 1.89724 0.00001 -0.00014 -0.00008 -0.00023 1.89701 A23 1.92502 -0.00004 0.00020 -0.00008 0.00011 1.92514 A24 1.91338 -0.00006 0.00007 -0.00003 0.00004 1.91343 A25 1.92524 -0.00003 -0.00021 0.00005 -0.00015 1.92509 A26 1.86571 -0.00005 -0.00038 -0.00004 -0.00043 1.86528 A27 1.93598 0.00016 0.00044 0.00018 0.00062 1.93659 A28 1.85128 -0.00003 -0.00018 -0.00005 -0.00023 1.85106 D1 -0.00179 -0.00000 -0.00021 0.00020 -0.00002 -0.00180 D2 3.14089 -0.00000 -0.00036 0.00027 -0.00010 3.14079 D3 3.13953 0.00000 -0.00005 -0.00001 -0.00006 3.13947 D4 -0.00098 -0.00000 -0.00020 0.00006 -0.00014 -0.00112 D5 0.00205 -0.00000 0.00004 -0.00003 0.00000 0.00205 D6 -3.13932 0.00000 0.00032 -0.00018 0.00014 -3.13918 D7 -3.13927 -0.00000 -0.00013 0.00017 0.00005 -3.13923 D8 0.00255 0.00000 0.00015 0.00003 0.00018 0.00273 D9 -0.00057 -0.00000 0.00008 -0.00004 0.00004 -0.00053 D10 3.13837 -0.00000 0.00008 -0.00025 -0.00017 3.13820 D11 3.13994 0.00000 0.00023 -0.00011 0.00012 3.14006 D12 -0.00430 0.00000 0.00023 -0.00032 -0.00009 -0.00439 D13 0.01221 0.00000 0.00053 -0.00023 0.00030 0.01251 D14 -3.14024 0.00000 0.00015 -0.00000 0.00014 -3.14009 D15 -3.12961 -0.00000 0.00025 -0.00008 0.00017 -3.12945 D16 0.00113 -0.00000 -0.00013 0.00014 0.00001 0.00114 D17 -3.13635 -0.00000 -0.00021 0.00027 0.00007 -3.13628 D18 0.00293 0.00000 -0.00033 0.00028 -0.00005 0.00288 D19 0.00789 -0.00000 -0.00020 0.00048 0.00027 0.00816 D20 -3.13602 0.00000 -0.00033 0.00049 0.00016 -3.13586 D21 3.12453 0.00000 -0.00022 -0.00017 -0.00039 3.12415 D22 -0.01476 -0.00000 -0.00010 -0.00018 -0.00028 -0.01503 D23 -0.00630 0.00000 0.00016 -0.00039 -0.00023 -0.00654 D24 3.13759 -0.00000 0.00028 -0.00040 -0.00012 3.13747 D25 0.10381 0.00002 0.00266 -0.00029 0.00237 0.10618 D26 2.19986 -0.00001 0.00248 -0.00042 0.00206 2.20192 D27 -2.01951 0.00001 0.00215 -0.00032 0.00182 -2.01769 D28 -3.04012 0.00003 0.00254 -0.00028 0.00226 -3.03786 D29 -0.94408 -0.00001 0.00236 -0.00041 0.00195 -0.94212 D30 1.11974 0.00002 0.00202 -0.00031 0.00171 1.12145 D31 2.68067 -0.00004 0.00314 0.00037 0.00352 2.68418 D32 0.62718 0.00001 0.00349 0.00051 0.00400 0.63119 D33 -1.47239 -0.00002 0.00373 0.00037 0.00410 -1.46829 D34 -0.49235 -0.00000 0.00371 0.00056 0.00426 -0.48809 D35 -2.54584 0.00005 0.00406 0.00069 0.00475 -2.54109 D36 1.63778 0.00002 0.00430 0.00055 0.00485 1.64263 D37 -3.09134 -0.00004 -0.00093 -0.00033 -0.00126 -3.09259 D38 0.01976 -0.00000 -0.00038 -0.00015 -0.00054 0.01922 Item Value Threshold Converged? Maximum Force 0.000164 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.009643 0.010000 YES RMS Displacement 0.002531 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0867 -DE/DX = 0.0 ! ! R2 R(2,10) 1.0868 -DE/DX = 0.0 ! ! R3 R(3,11) 1.0868 -DE/DX = 0.0 ! ! R4 R(4,12) 1.0874 -DE/DX = 0.0 ! ! R5 R(5,13) 1.0868 -DE/DX = 0.0 ! ! R6 R(6,16) 1.0929 -DE/DX = 0.0 ! ! R7 R(7,16) 1.0948 -DE/DX = 0.0 ! ! R8 R(8,18) 0.9762 -DE/DX = 0.0 ! ! R9 R(9,10) 1.395 -DE/DX = 0.0 ! ! R10 R(9,11) 1.397 -DE/DX = 0.0 ! ! R11 R(10,12) 1.3964 -DE/DX = 0.0 ! ! R12 R(11,13) 1.3943 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3987 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4016 -DE/DX = 0.0 ! ! R15 R(14,16) 1.5225 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5181 -DE/DX = 0.0 ! ! R17 R(15,17) 1.2113 -DE/DX = 0.0 ! ! R18 R(15,18) 1.3551 -DE/DX = 0.0 ! ! A1 A(1,9,10) 120.1844 -DE/DX = 0.0 ! ! A2 A(1,9,11) 120.1748 -DE/DX = 0.0 ! ! A3 A(10,9,11) 119.6408 -DE/DX = 0.0 ! ! A4 A(2,10,9) 120.1786 -DE/DX = 0.0 ! ! A5 A(2,10,12) 119.7174 -DE/DX = 0.0 ! ! A6 A(9,10,12) 120.104 -DE/DX = 0.0 ! ! A7 A(3,11,9) 120.0918 -DE/DX = 0.0 ! ! A8 A(3,11,13) 119.6828 -DE/DX = 0.0 ! ! A9 A(9,11,13) 120.2254 -DE/DX = 0.0 ! ! A10 A(4,12,10) 119.8385 -DE/DX = 0.0 ! ! A11 A(4,12,14) 119.5827 -DE/DX = 0.0 ! ! A12 A(10,12,14) 120.5786 -DE/DX = 0.0 ! ! A13 A(5,13,11) 120.2127 -DE/DX = 0.0 ! ! A14 A(5,13,14) 119.3438 -DE/DX = 0.0 ! ! A15 A(11,13,14) 120.4407 -DE/DX = 0.0 ! ! A16 A(12,14,13) 119.009 -DE/DX = 0.0 ! ! A17 A(12,14,16) 120.7501 -DE/DX = 0.0 ! ! A18 A(13,14,16) 120.2407 -DE/DX = 0.0 ! ! A19 A(16,15,17) 125.2838 -DE/DX = 0.0 ! ! A20 A(16,15,18) 111.9544 -DE/DX = 0.0 ! ! A21 A(17,15,18) 122.7363 -DE/DX = 0.0 ! ! A22 A(6,16,7) 108.7039 -DE/DX = 0.0 ! ! A23 A(6,16,14) 110.2958 -DE/DX = 0.0 ! ! A24 A(6,16,15) 109.6288 -DE/DX = -0.0001 ! ! A25 A(7,16,14) 110.3081 -DE/DX = 0.0 ! ! A26 A(7,16,15) 106.8971 -DE/DX = 0.0 ! ! A27 A(14,16,15) 110.9233 -DE/DX = 0.0002 ! ! A28 A(8,18,15) 106.0708 -DE/DX = 0.0 ! ! D1 D(1,9,10,2) -0.1024 -DE/DX = 0.0 ! ! D2 D(1,9,10,12) 179.9596 -DE/DX = 0.0 ! ! D3 D(11,9,10,2) 179.8819 -DE/DX = 0.0 ! ! D4 D(11,9,10,12) -0.0561 -DE/DX = 0.0 ! ! D5 D(1,9,11,3) 0.1173 -DE/DX = 0.0 ! ! D6 D(1,9,11,13) -179.8696 -DE/DX = 0.0 ! ! D7 D(10,9,11,3) -179.8671 -DE/DX = 0.0 ! ! D8 D(10,9,11,13) 0.146 -DE/DX = 0.0 ! ! D9 D(2,10,12,4) -0.0326 -DE/DX = 0.0 ! ! D10 D(2,10,12,14) 179.8156 -DE/DX = 0.0 ! ! D11 D(9,10,12,4) 179.9056 -DE/DX = 0.0 ! ! D12 D(9,10,12,14) -0.2462 -DE/DX = 0.0 ! ! D13 D(3,11,13,5) 0.6994 -DE/DX = 0.0 ! ! D14 D(3,11,13,14) -179.9222 -DE/DX = 0.0 ! ! D15 D(9,11,13,5) -179.3136 -DE/DX = 0.0 ! ! D16 D(9,11,13,14) 0.0647 -DE/DX = 0.0 ! ! D17 D(4,12,14,13) -179.6996 -DE/DX = 0.0 ! ! D18 D(4,12,14,16) 0.1679 -DE/DX = 0.0 ! ! D19 D(10,12,14,13) 0.4518 -DE/DX = 0.0 ! ! D20 D(10,12,14,16) -179.6807 -DE/DX = 0.0 ! ! D21 D(5,13,14,12) 179.0227 -DE/DX = 0.0 ! ! D22 D(5,13,14,16) -0.8455 -DE/DX = 0.0 ! ! D23 D(11,13,14,12) -0.3611 -DE/DX = 0.0 ! ! D24 D(11,13,14,16) 179.7708 -DE/DX = 0.0 ! ! D25 D(12,14,16,6) 5.948 -DE/DX = 0.0 ! ! D26 D(12,14,16,7) 126.0426 -DE/DX = 0.0 ! ! D27 D(12,14,16,15) -115.7096 -DE/DX = 0.0 ! ! D28 D(13,14,16,6) -174.1861 -DE/DX = 0.0 ! ! D29 D(13,14,16,7) -54.0915 -DE/DX = 0.0 ! ! D30 D(13,14,16,15) 64.1563 -DE/DX = 0.0 ! ! D31 D(17,15,16,6) 153.5908 -DE/DX = 0.0 ! ! D32 D(17,15,16,7) 35.9348 -DE/DX = 0.0 ! ! D33 D(17,15,16,14) -84.3616 -DE/DX = 0.0 ! ! D34 D(18,15,16,6) -28.2097 -DE/DX = 0.0 ! ! D35 D(18,15,16,7) -145.8657 -DE/DX = 0.0 ! ! D36 D(18,15,16,14) 93.8379 -DE/DX = 0.0 ! ! D37 D(16,15,18,8) -177.1207 -DE/DX = 0.0 ! ! D38 D(17,15,18,8) 1.1321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487770 0.000000 3 H 2.488165 4.302004 0.000000 4 H 4.300829 2.476263 4.960615 0.000000 5 H 4.303899 4.962380 2.479413 4.294930 0.000000 6 H 5.888382 4.691514 5.541967 2.367033 3.779082 7 H 5.883391 5.381194 4.868575 3.547602 2.709392 8 H 7.185121 6.500857 6.378649 4.715133 4.538644 9 C 1.086712 2.156785 2.157639 3.402630 3.405759 10 C 2.156733 1.086850 3.400214 2.154907 3.875560 11 C 2.158412 3.401113 1.086844 3.873783 2.156424 12 C 3.404512 2.153129 3.873182 1.087435 3.396392 13 C 3.405049 3.875680 2.150850 3.399147 1.086766 14 C 3.894374 3.408709 3.408377 2.154177 2.153672 15 C 6.126707 5.612966 5.110179 3.778663 2.977191 16 C 5.416840 4.692109 4.686007 2.738076 2.725907 17 O 6.543675 6.442209 5.089677 4.847488 2.809037 18 O 6.616562 5.749086 5.975112 3.808361 4.135362 6 7 8 9 10 6 H 0.000000 7 H 1.777750 0.000000 8 H 3.413122 3.933957 0.000000 9 C 4.821674 4.817876 6.214011 0.000000 10 C 4.018304 4.476283 5.776427 1.395032 0.000000 11 C 4.584899 4.132902 5.698672 1.397009 2.413591 12 C 2.625213 3.286782 4.698163 2.418739 1.396425 13 C 3.432982 2.804524 4.606101 2.420091 2.788848 14 C 2.160276 2.161813 3.996321 2.807664 2.427638 15 C 2.147955 2.114033 1.876644 5.075142 4.730371 16 C 1.092929 1.094769 3.210855 4.330134 3.826344 17 O 3.246866 2.613159 2.281885 5.541066 5.474131 18 O 2.465756 3.216443 0.976249 5.604943 5.040177 11 12 13 14 15 11 C 0.000000 12 C 2.786352 0.000000 13 C 1.394306 2.412867 0.000000 14 C 2.426658 1.398657 1.401566 0.000000 15 C 4.398105 3.558255 3.107325 2.504643 0.000000 16 C 3.821197 2.540025 2.536081 1.522482 1.518067 17 O 4.605091 4.451267 3.329414 3.217016 1.211267 18 O 5.184733 3.865611 4.056074 3.230775 1.355101 16 17 18 16 C 0.000000 17 O 2.428159 0.000000 18 O 2.383069 2.253599 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.898748 0.393256 -0.785698 2 1 0 3.060678 -1.917524 -0.402377 3 1 0 2.401076 2.333370 -0.356860 4 1 0 0.748782 -2.281224 0.406781 5 1 0 0.084884 1.961902 0.446104 6 1 0 -1.320958 -1.461504 1.211192 7 1 0 -1.324791 0.172085 1.912453 8 1 0 -3.194908 -0.514654 -1.479754 9 6 0 2.884305 0.231847 -0.431020 10 6 0 2.414572 -1.063863 -0.215152 11 6 0 2.043400 1.320874 -0.189082 12 6 0 1.110990 -1.269304 0.241434 13 6 0 0.742520 1.115107 0.268589 14 6 0 0.265412 -0.183703 0.491854 15 6 0 -2.171980 0.077485 -0.022091 16 6 0 -1.154139 -0.402911 0.996607 17 8 0 -2.560284 1.218907 -0.138479 18 8 0 -2.585215 -0.923768 -0.836355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9752425 0.8270145 0.7203778 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19905 -19.14034 -10.32382 -10.20731 -10.20502 Alpha occ. eigenvalues -- -10.19216 -10.19163 -10.19124 -10.19057 -10.18870 Alpha occ. eigenvalues -- -1.10657 -1.01587 -0.85832 -0.78924 -0.74488 Alpha occ. eigenvalues -- -0.71603 -0.62064 -0.60706 -0.58238 -0.51600 Alpha occ. eigenvalues -- -0.49343 -0.47884 -0.46671 -0.45346 -0.44212 Alpha occ. eigenvalues -- -0.42125 -0.40455 -0.40113 -0.39376 -0.35842 Alpha occ. eigenvalues -- -0.34548 -0.34264 -0.31932 -0.27877 -0.25086 Alpha occ. eigenvalues -- -0.24439 Alpha virt. eigenvalues -- -0.01169 -0.00256 0.01848 0.07469 0.09432 Alpha virt. eigenvalues -- 0.12363 0.13392 0.15403 0.16403 0.16794 Alpha virt. eigenvalues -- 0.18744 0.19194 0.21318 0.24826 0.29762 Alpha virt. eigenvalues -- 0.30599 0.30760 0.32981 0.34859 0.35370 Alpha virt. eigenvalues -- 0.47017 0.50125 0.51635 0.53058 0.54593 Alpha virt. eigenvalues -- 0.54817 0.56459 0.58569 0.59472 0.59645 Alpha virt. eigenvalues -- 0.60490 0.61404 0.62241 0.63238 0.65344 Alpha virt. eigenvalues -- 0.65892 0.67690 0.70596 0.73534 0.76021 Alpha virt. eigenvalues -- 0.78150 0.81148 0.81868 0.83628 0.84286 Alpha virt. eigenvalues -- 0.85177 0.87677 0.88333 0.90975 0.92649 Alpha virt. eigenvalues -- 0.93977 0.94972 0.95824 0.99049 0.99109 Alpha virt. eigenvalues -- 1.04698 1.05609 1.08708 1.10705 1.13418 Alpha virt. eigenvalues -- 1.16027 1.18142 1.18955 1.24413 1.29250 Alpha virt. eigenvalues -- 1.35747 1.40988 1.42758 1.43344 1.44575 Alpha virt. eigenvalues -- 1.45678 1.48142 1.49688 1.51161 1.57347 Alpha virt. eigenvalues -- 1.61072 1.69952 1.73524 1.77257 1.79072 Alpha virt. eigenvalues -- 1.80960 1.82131 1.84287 1.86161 1.87439 Alpha virt. eigenvalues -- 1.90396 1.91718 1.96314 1.97735 1.98410 Alpha virt. eigenvalues -- 2.05191 2.06903 2.10261 2.13874 2.14764 Alpha virt. eigenvalues -- 2.16953 2.19068 2.27577 2.28410 2.30525 Alpha virt. eigenvalues -- 2.30963 2.34763 2.36528 2.46680 2.49147 Alpha virt. eigenvalues -- 2.57687 2.58082 2.65166 2.66811 2.69998 Alpha virt. eigenvalues -- 2.72867 2.73928 2.74758 2.77334 2.81571 Alpha virt. eigenvalues -- 2.89224 2.96914 3.04523 3.08382 3.40680 Alpha virt. eigenvalues -- 3.85156 4.07980 4.08428 4.11374 4.12330 Alpha virt. eigenvalues -- 4.21816 4.33604 4.41238 4.51458 4.70981 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.130893 2 H 0.131455 3 H 0.133354 4 H 0.128653 5 H 0.150743 6 H 0.171459 7 H 0.184679 8 H 0.408605 9 C -0.128331 10 C -0.128315 11 C -0.128906 12 C -0.179000 13 C -0.170199 14 C 0.147621 15 C 0.575144 16 C -0.411007 17 O -0.456805 18 O -0.560044 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002562 10 C 0.003141 11 C 0.004447 12 C -0.050347 13 C -0.019456 14 C 0.147621 15 C 0.575144 16 C -0.054868 17 O -0.456805 18 O -0.151439 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1578.6132 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5580 Y= -1.3068 Z= -0.1493 Tot= 1.4288 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H8O2\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\phenylacetic_acid_9297\\0,1\H,-2.06142 28439,-3.3594266824,-0.6610546142\H,0.4081303483,-3.4886517503,-0.9323 590795\H,-3.1490728289,-1.1472842716,-0.3228148588\H,1.7734384839,-1.4 237040366,-0.8706965199\H,-1.7753839048,0.9156778153,-0.2545965628\H,1 .9670955539,0.9336105637,-0.7789849049\H,0.5443860596,1.8802725553,-1. 2690078837\H,1.7081229068,1.8840839954,2.4888794086\C,-1.4607191081,-2 .4542431577,-0.6338261403\C,-0.0759944365,-2.526517313,-0.7868849065\C ,-2.0710536249,-1.2118759924,-0.4450118379\C,0.6942007679,-1.362207087 ,-0.7524619076\C,-1.3016282856,-0.049540017,-0.412613949\C,0.089555383 2,-0.1142498219,-0.5701209162\C,0.8470028445,1.8248389024,0.8225193878 \C,0.9247459764,1.1583267276,-0.5391867985\O,-0.0282161373,2.580863835 4,1.1825011892\O,1.8667222778,1.4464147102,1.6307684888\\Version=IA64L -G03RevC.02\State=1-A\HF=-460.1302148\RMSD=4.139e-09\RMSF=2.434e-05\Di pole=0.3672368,-0.4188187,-0.0755742\PG=C01 [X(C8H8O2)]\\@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 23 minutes 25.2 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 19:14:38 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12059.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13650. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------- phenylacetic_acid_9297 ---------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 H,0,-2.0614228439,-3.3594266824,-0.6610546142 H,0,0.4081303483,-3.4886517503,-0.9323590795 H,0,-3.1490728289,-1.1472842716,-0.3228148588 H,0,1.7734384839,-1.4237040366,-0.8706965199 H,0,-1.7753839048,0.9156778153,-0.2545965628 H,0,1.9670955539,0.9336105637,-0.7789849049 H,0,0.5443860596,1.8802725553,-1.2690078837 H,0,1.7081229068,1.8840839954,2.4888794086 C,0,-1.4607191081,-2.4542431577,-0.6338261403 C,0,-0.0759944365,-2.526517313,-0.7868849065 C,0,-2.0710536249,-1.2118759924,-0.4450118379 C,0,0.6942007679,-1.362207087,-0.7524619076 C,0,-1.3016282856,-0.049540017,-0.412613949 C,0,0.0895553832,-0.1142498219,-0.5701209162 C,0,0.8470028445,1.8248389024,0.8225193878 C,0,0.9247459764,1.1583267276,-0.5391867985 O,0,-0.0282161373,2.5808638354,1.1825011892 O,0,1.8667222778,1.4464147102,1.6307684888 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487770 0.000000 3 H 2.488165 4.302004 0.000000 4 H 4.300829 2.476263 4.960615 0.000000 5 H 4.303899 4.962380 2.479413 4.294930 0.000000 6 H 5.888382 4.691514 5.541967 2.367033 3.779082 7 H 5.883391 5.381194 4.868575 3.547602 2.709392 8 H 7.185121 6.500857 6.378649 4.715133 4.538644 9 C 1.086712 2.156785 2.157639 3.402630 3.405759 10 C 2.156733 1.086850 3.400214 2.154907 3.875560 11 C 2.158412 3.401113 1.086844 3.873783 2.156424 12 C 3.404512 2.153129 3.873182 1.087435 3.396392 13 C 3.405049 3.875680 2.150850 3.399147 1.086766 14 C 3.894374 3.408709 3.408377 2.154177 2.153672 15 C 6.126707 5.612966 5.110179 3.778663 2.977191 16 C 5.416840 4.692109 4.686007 2.738076 2.725907 17 O 6.543675 6.442209 5.089677 4.847488 2.809037 18 O 6.616562 5.749086 5.975112 3.808361 4.135362 6 7 8 9 10 6 H 0.000000 7 H 1.777750 0.000000 8 H 3.413122 3.933957 0.000000 9 C 4.821674 4.817876 6.214011 0.000000 10 C 4.018304 4.476283 5.776427 1.395032 0.000000 11 C 4.584899 4.132902 5.698672 1.397009 2.413591 12 C 2.625213 3.286782 4.698163 2.418739 1.396425 13 C 3.432982 2.804524 4.606101 2.420091 2.788848 14 C 2.160276 2.161813 3.996321 2.807664 2.427638 15 C 2.147955 2.114033 1.876644 5.075142 4.730371 16 C 1.092929 1.094769 3.210855 4.330134 3.826344 17 O 3.246866 2.613159 2.281885 5.541066 5.474131 18 O 2.465756 3.216443 0.976249 5.604943 5.040177 11 12 13 14 15 11 C 0.000000 12 C 2.786352 0.000000 13 C 1.394306 2.412867 0.000000 14 C 2.426658 1.398657 1.401566 0.000000 15 C 4.398105 3.558255 3.107325 2.504643 0.000000 16 C 3.821197 2.540025 2.536081 1.522482 1.518067 17 O 4.605091 4.451267 3.329414 3.217016 1.211267 18 O 5.184733 3.865611 4.056074 3.230775 1.355101 16 17 18 16 C 0.000000 17 O 2.428159 0.000000 18 O 2.383069 2.253599 0.000000 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.898748 0.393256 -0.785698 2 1 0 3.060678 -1.917524 -0.402377 3 1 0 2.401076 2.333370 -0.356860 4 1 0 0.748782 -2.281224 0.406781 5 1 0 0.084884 1.961902 0.446104 6 1 0 -1.320958 -1.461504 1.211192 7 1 0 -1.324791 0.172085 1.912453 8 1 0 -3.194908 -0.514654 -1.479754 9 6 0 2.884305 0.231847 -0.431020 10 6 0 2.414572 -1.063863 -0.215152 11 6 0 2.043400 1.320874 -0.189082 12 6 0 1.110990 -1.269304 0.241434 13 6 0 0.742520 1.115107 0.268589 14 6 0 0.265412 -0.183703 0.491854 15 6 0 -2.171980 0.077485 -0.022091 16 6 0 -1.154139 -0.402911 0.996607 17 8 0 -2.560284 1.218907 -0.138479 18 8 0 -2.585215 -0.923768 -0.836355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9752425 0.8270145 0.7203778 130 basis functions, 198 primitive gaussians, 130 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2660154311 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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) 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) SCF Done: E(RPBE+HF-PBE) = -457.109041210 A.U. after 12 cycles Convg = 0.8735D-08 -V/T = 2.0084 S**2 = 0.0000 NROrb= 130 NOA= 36 NOB= 36 NVA= 94 NVB= 94 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 H Isotropic = 24.6899 Anisotropy = 2.3468 XX= 25.8407 YX= -0.0358 ZX= -1.3066 XY= -0.0160 YY= 26.2453 ZY= -0.1774 XZ= -1.1771 YZ= -0.1056 ZZ= 21.9836 Eigenvalues: 21.6140 26.2012 26.2544 2 H Isotropic = 24.6372 Anisotropy = 3.0820 XX= 26.2031 YX= 0.0403 ZX= -1.4739 XY= 0.0126 YY= 25.8297 ZY= -0.1969 XZ= -1.5624 YZ= -0.2158 ZZ= 21.8786 Eigenvalues: 21.3909 25.8288 26.6918 3 H Isotropic = 24.5834 Anisotropy = 3.2717 XX= 26.2278 YX= 0.0196 ZX= -1.4554 XY= 0.1219 YY= 25.7548 ZY= -0.1615 XZ= -1.7496 YZ= -0.3389 ZZ= 21.7678 Eigenvalues: 21.2413 25.7444 26.7646 4 H Isotropic = 24.6702 Anisotropy = 5.2699 XX= 26.9145 YX= -1.7413 ZX= -1.4206 XY= -1.3262 YY= 25.6857 ZY= 0.2201 XZ= -1.4984 YZ= -0.1254 ZZ= 21.4104 Eigenvalues: 21.0229 24.8042 28.1835 5 H Isotropic = 24.1492 Anisotropy = 6.4092 XX= 26.4281 YX= 2.3076 ZX= -0.9606 XY= 1.8305 YY= 26.0857 ZY= -0.1034 XZ= -1.2156 YZ= -0.0825 ZZ= 19.9337 Eigenvalues: 19.7460 24.2795 28.4220 6 H Isotropic = 28.6719 Anisotropy = 6.8562 XX= 28.2115 YX= 1.1193 ZX= -0.1173 XY= 0.8378 YY= 32.1198 ZY= -2.1853 XZ= -0.2039 YZ= -3.0603 ZZ= 25.6844 Eigenvalues: 24.7415 28.0314 33.2427 7 H Isotropic = 28.4449 Anisotropy = 7.8798 XX= 27.0565 YX= -0.4317 ZX= -1.5419 XY= -0.6928 YY= 26.4984 ZY= 1.4507 XZ= -3.3771 YZ= 3.5017 ZZ= 31.7798 Eigenvalues: 25.3508 26.2858 33.6981 8 H Isotropic = 26.7981 Anisotropy = 13.1469 XX= 29.5835 YX= 0.4350 ZX= 4.3399 XY= 2.3063 YY= 20.0518 ZY= 1.2149 XZ= 6.2960 YZ= -1.5326 ZZ= 30.7590 Eigenvalues: 19.7606 25.0710 35.5628 9 C Isotropic = 92.3874 Anisotropy = 160.1846 XX= 24.8556 YX= -7.5242 ZX= 60.3785 XY= -8.0798 YY= 75.1790 ZY= 8.1128 XZ= 62.8332 YZ= 9.1230 ZZ= 177.1277 Eigenvalues: 1.6271 76.3580 199.1772 10 C Isotropic = 91.4971 Anisotropy = 157.5328 XX= 62.3018 YX= 37.3741 ZX= 44.8542 XY= 37.2884 YY= 30.9790 ZY= -5.9057 XZ= 44.9593 YZ= -5.8085 ZZ= 181.2103 Eigenvalues: 0.8550 77.1172 196.5189 11 C Isotropic = 91.2513 Anisotropy = 159.1526 XX= 81.2591 YX= -22.5837 ZX= 41.0736 XY= -21.1378 YY= 10.0708 ZY= 15.6099 XZ= 41.3412 YZ= 14.7954 ZZ= 182.4241 Eigenvalues: -0.0772 76.4781 197.3531 12 C Isotropic = 89.9952 Anisotropy = 139.2580 XX= 84.9878 YX= -22.6854 ZX= 34.7322 XY= -21.7495 YY= 13.8090 ZY= 14.8467 XZ= 32.0142 YZ= 13.4250 ZZ= 171.1887 Eigenvalues: 4.1571 82.9946 182.8339 13 C Isotropic = 90.9398 Anisotropy = 154.3081 XX= 61.5959 YX= 33.4708 ZX= 43.2273 XY= 37.4916 YY= 30.0070 ZY= -3.5782 XZ= 37.9963 YZ= -9.5838 ZZ= 181.2166 Eigenvalues: 2.4034 76.6042 193.8119 14 C Isotropic = 87.4177 Anisotropy = 153.7098 XX= 24.2095 YX= -7.5736 ZX= 58.2303 XY= -7.7680 YY= 69.0371 ZY= 7.3348 XZ= 59.2142 YZ= 3.9768 ZZ= 169.0063 Eigenvalues: 2.1445 70.2176 189.8908 15 C Isotropic = 51.9100 Anisotropy = 89.0376 XX= 65.5530 YX= -11.4609 ZX= -61.8437 XY= -26.6500 YY= 70.8541 ZY= -46.5028 XZ= -65.0642 YZ= -28.8163 ZZ= 19.3229 Eigenvalues: -40.7665 85.2281 111.2684 16 C Isotropic = 166.7323 Anisotropy = 18.4132 XX= 177.2328 YX= -1.1228 ZX= 4.0516 XY= -3.5784 YY= 158.0146 ZY= -7.5428 XZ= 3.9074 YZ= -1.0819 ZZ= 164.9493 Eigenvalues: 155.9402 165.2488 179.0077 17 O Isotropic = -63.7056 Anisotropy = 530.0650 XX= 76.2614 YX= 87.7266 ZX= -230.1210 XY= 77.1272 YY= -267.3609 ZY= -76.4198 XZ= -218.4630 YZ= -87.0045 ZZ= -0.0175 Eigenvalues: -292.1905 -188.5975 289.6710 18 O Isotropic = 152.0139 Anisotropy = 177.6401 XX= 135.3407 YX= 52.4356 ZX= -39.8622 XY= 127.3250 YY= 134.3830 ZY= 143.5763 XZ= -5.3825 YZ= 43.0673 ZZ= 186.3179 Eigenvalues: 5.2600 180.3411 270.4406 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16322 -19.11027 -10.31250 -10.20247 -10.19831 Alpha occ. eigenvalues -- -10.18728 -10.18634 -10.18595 -10.18471 -10.18371 Alpha occ. eigenvalues -- -1.14728 -1.05549 -0.89576 -0.82051 -0.77512 Alpha occ. eigenvalues -- -0.74444 -0.64024 -0.63256 -0.60446 -0.53955 Alpha occ. eigenvalues -- -0.51148 -0.48504 -0.48298 -0.47538 -0.45891 Alpha occ. eigenvalues -- -0.44041 -0.41796 -0.41645 -0.39579 -0.37747 Alpha occ. eigenvalues -- -0.36047 -0.35680 -0.31993 -0.28537 -0.26694 Alpha occ. eigenvalues -- -0.25809 Alpha virt. eigenvalues -- -0.00398 0.00367 0.02969 0.11760 0.11956 Alpha virt. eigenvalues -- 0.15349 0.15577 0.18270 0.19426 0.19627 Alpha virt. eigenvalues -- 0.22277 0.22698 0.24264 0.27070 0.33018 Alpha virt. eigenvalues -- 0.33329 0.34338 0.36193 0.38330 0.41294 Alpha virt. eigenvalues -- 0.57994 0.59171 0.66532 0.68612 0.69892 Alpha virt. eigenvalues -- 0.71786 0.73712 0.75094 0.75670 0.78391 Alpha virt. eigenvalues -- 0.79047 0.81135 0.82525 0.83377 0.84518 Alpha virt. eigenvalues -- 0.86715 0.87878 0.91549 0.92071 0.95263 Alpha virt. eigenvalues -- 0.98091 0.99241 1.00560 1.02769 1.07455 Alpha virt. eigenvalues -- 1.12220 1.14193 1.16130 1.24813 1.27962 Alpha virt. eigenvalues -- 1.29854 1.34017 1.36734 1.45624 1.46215 Alpha virt. eigenvalues -- 1.49679 1.52445 1.53968 1.56688 1.59516 Alpha virt. eigenvalues -- 1.61570 1.64623 1.68453 1.82443 1.86741 Alpha virt. eigenvalues -- 1.92150 2.03527 2.05049 2.05695 2.08811 Alpha virt. eigenvalues -- 2.10519 2.11217 2.14240 2.23221 2.26513 Alpha virt. eigenvalues -- 2.29628 2.33662 2.36478 2.40616 2.42297 Alpha virt. eigenvalues -- 2.48505 2.50865 2.57457 2.61530 2.63238 Alpha virt. eigenvalues -- 2.64862 2.74631 2.77641 2.78428 2.85877 Alpha virt. eigenvalues -- 2.88441 2.93019 3.19674 3.37850 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.149710 2 H 0.150216 3 H 0.152056 4 H 0.143808 5 H 0.161215 6 H 0.186755 7 H 0.212591 8 H 0.281197 9 C -0.148989 10 C -0.143245 11 C -0.142052 12 C -0.121262 13 C -0.124276 14 C -0.060869 15 C 0.649949 16 C -0.385362 17 O -0.496669 18 O -0.464774 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000721 10 C 0.006971 11 C 0.010004 12 C 0.022546 13 C 0.036939 14 C -0.060869 15 C 0.649949 16 C 0.013984 17 O -0.496669 18 O -0.183577 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1578.7512 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3839 Y= -1.1962 Z= -0.2161 Tot= 1.2748 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H8O2\MILO\17-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\phenylacetic_acid_9297\ \0,1\H,0,-2.0614228439,-3.3594266824,-0.6610546142\H,0,0.4081303483,-3 .4886517503,-0.9323590795\H,0,-3.1490728289,-1.1472842716,-0.322814858 8\H,0,1.7734384839,-1.4237040366,-0.8706965199\H,0,-1.7753839048,0.915 6778153,-0.2545965628\H,0,1.9670955539,0.9336105637,-0.7789849049\H,0, 0.5443860596,1.8802725553,-1.2690078837\H,0,1.7081229068,1.8840839954, 2.4888794086\C,0,-1.4607191081,-2.4542431577,-0.6338261403\C,0,-0.0759 944365,-2.526517313,-0.7868849065\C,0,-2.0710536249,-1.2118759924,-0.4 450118379\C,0,0.6942007679,-1.362207087,-0.7524619076\C,0,-1.301628285 6,-0.049540017,-0.412613949\C,0,0.0895553832,-0.1142498219,-0.57012091 62\C,0,0.8470028445,1.8248389024,0.8225193878\C,0,0.9247459764,1.15832 67276,-0.5391867985\O,0,-0.0282161373,2.5808638354,1.1825011892\O,0,1. 8667222778,1.4464147102,1.6307684888\\Version=IA64L-G03RevC.02\State=1 -A\HF=-457.1090412\RMSD=8.735e-09\Dipole=0.3550081,-0.3535728,-0.02198 43\PG=C01 [X(C8H8O2)]\\@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 40.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 19:15:20 2007.