Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10076292/Gau-2006501.inp" -scrdir="/rds/general/user/rzepa/home/run/10076292/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 2006502. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Mar-2021 ****************************************** %nprocshared=20 Will use up to 20 processors via shared memory. %mem=84600MB %NoSave %Chk=/var/tmp/pbs.3305120.pbs/chk.chk %rwf=/var/tmp/pbs.3305120.pbs/rwf ----------------------------------------------- # opt freq wb97xd scrf=(cpcm,solvent=water) gen ----------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,70=2101,71=1,72=1,74=-58/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,25=1,30=1,70=2105,71=1,72=1,74=-58,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10469 -0.87157 -0.23203 O 3.13179 -0.59986 -0.49673 C 3.03173 0.80485 -0.48899 H 3.96998 1.28826 -0.16214 H 2.75935 1.21188 -1.47889 H 2.23473 1.08645 0.21392 C -0.16365 -0.39611 -1.33871 H -0.58498 -0.65649 -2.32004 H -0.06056 0.69668 -1.28368 H 0.83721 -0.84113 -1.25144 O -2.32257 -0.22358 -0.29333 H -2.17909 0.73646 -0.44588 H 3.74207 -0.86016 -1.19317 O -0.53929 -0.52385 1.05418 C 0.55104 -1.27506 1.54508 H 0.89901 -0.76586 2.45453 H 0.24926 -2.29834 1.8214 H 1.38973 -1.31705 0.83066 C -1.3792 -2.36745 -0.30685 H -1.93479 -2.57909 -1.23013 H -0.45305 -2.95739 -0.31996 H -1.99313 -2.6761 0.55175 O -1.88922 2.46643 -0.56793 H -1.52624 2.74717 -1.41495 H -1.13506 2.52607 0.06137 O 0.14447 2.09673 1.15747 H 0.08337 2.4171 2.06393 H -0.11076 1.14659 1.20252 Add virtual bond connecting atoms H28 and O14 Dist= 3.27D+00. Add virtual bond connecting atoms H12 and O23 Dist= 3.32D+00. Add virtual bond connecting atoms O26 and H25 Dist= 3.29D+00. Add virtual bond connecting atoms H10 and O2 Dist= 4.59D+00. Add virtual bond connecting atoms H18 and O2 Dist= 4.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.5285 estimate D2E/DX2 ! ! R2 R(1,11) 1.3809 estimate D2E/DX2 ! ! R3 R(1,14) 1.4474 estimate D2E/DX2 ! ! R4 R(1,19) 1.5227 estimate D2E/DX2 ! ! R5 R(2,3) 1.4083 estimate D2E/DX2 ! ! R6 R(2,10) 2.4275 estimate D2E/DX2 ! ! R7 R(2,13) 0.9619 estimate D2E/DX2 ! ! R8 R(2,18) 2.3046 estimate D2E/DX2 ! ! R9 R(3,4) 1.1049 estimate D2E/DX2 ! ! R10 R(3,5) 1.1044 estimate D2E/DX2 ! ! R11 R(3,6) 1.0994 estimate D2E/DX2 ! ! R12 R(7,8) 1.0992 estimate D2E/DX2 ! ! R13 R(7,9) 1.099 estimate D2E/DX2 ! ! R14 R(7,10) 1.0988 estimate D2E/DX2 ! ! R15 R(11,12) 0.9826 estimate D2E/DX2 ! ! R16 R(12,23) 1.7583 estimate D2E/DX2 ! ! R17 R(14,15) 1.4121 estimate D2E/DX2 ! ! R18 R(14,28) 1.7309 estimate D2E/DX2 ! ! R19 R(15,16) 1.0988 estimate D2E/DX2 ! ! R20 R(15,17) 1.1021 estimate D2E/DX2 ! ! R21 R(15,18) 1.1025 estimate D2E/DX2 ! ! R22 R(19,20) 1.0981 estimate D2E/DX2 ! ! R23 R(19,21) 1.0982 estimate D2E/DX2 ! ! R24 R(19,22) 1.0997 estimate D2E/DX2 ! ! R25 R(23,24) 0.9633 estimate D2E/DX2 ! ! R26 R(23,25) 0.984 estimate D2E/DX2 ! ! R27 R(25,26) 1.7387 estimate D2E/DX2 ! ! R28 R(26,27) 0.9633 estimate D2E/DX2 ! ! R29 R(26,28) 0.9849 estimate D2E/DX2 ! ! A1 A(7,1,11) 111.3996 estimate D2E/DX2 ! ! A2 A(7,1,14) 109.1579 estimate D2E/DX2 ! ! A3 A(7,1,19) 112.3954 estimate D2E/DX2 ! ! A4 A(11,1,14) 105.7378 estimate D2E/DX2 ! ! A5 A(11,1,19) 107.4459 estimate D2E/DX2 ! ! A6 A(14,1,19) 110.4934 estimate D2E/DX2 ! ! A7 A(3,2,10) 91.9305 estimate D2E/DX2 ! ! A8 A(3,2,13) 108.6021 estimate D2E/DX2 ! ! A9 A(3,2,18) 104.6867 estimate D2E/DX2 ! ! A10 A(10,2,13) 110.3478 estimate D2E/DX2 ! ! A11 A(10,2,18) 55.5023 estimate D2E/DX2 ! ! A12 A(13,2,18) 144.3317 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.1906 estimate D2E/DX2 ! ! A14 A(2,3,5) 112.3459 estimate D2E/DX2 ! ! A15 A(2,3,6) 108.091 estimate D2E/DX2 ! ! A16 A(4,3,5) 108.2595 estimate D2E/DX2 ! ! A17 A(4,3,6) 108.3254 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.4503 estimate D2E/DX2 ! ! A19 A(1,7,8) 109.6763 estimate D2E/DX2 ! ! A20 A(1,7,9) 109.3164 estimate D2E/DX2 ! ! A21 A(1,7,10) 112.166 estimate D2E/DX2 ! ! A22 A(8,7,9) 108.4325 estimate D2E/DX2 ! ! A23 A(8,7,10) 108.9108 estimate D2E/DX2 ! ! A24 A(9,7,10) 108.2577 estimate D2E/DX2 ! ! A25 A(2,10,7) 147.7161 estimate D2E/DX2 ! ! A26 A(1,11,12) 109.6688 estimate D2E/DX2 ! ! A27 A(1,14,15) 118.8643 estimate D2E/DX2 ! ! A28 A(1,14,28) 113.8738 estimate D2E/DX2 ! ! A29 A(15,14,28) 107.0039 estimate D2E/DX2 ! ! A30 A(14,15,16) 106.6011 estimate D2E/DX2 ! ! A31 A(14,15,17) 111.6955 estimate D2E/DX2 ! ! A32 A(14,15,18) 112.4788 estimate D2E/DX2 ! ! A33 A(16,15,17) 108.0279 estimate D2E/DX2 ! ! A34 A(16,15,18) 108.2435 estimate D2E/DX2 ! ! A35 A(17,15,18) 109.5976 estimate D2E/DX2 ! ! A36 A(2,18,15) 159.4545 estimate D2E/DX2 ! ! A37 A(1,19,20) 108.7754 estimate D2E/DX2 ! ! A38 A(1,19,21) 112.104 estimate D2E/DX2 ! ! A39 A(1,19,22) 109.7554 estimate D2E/DX2 ! ! A40 A(20,19,21) 108.247 estimate D2E/DX2 ! ! A41 A(20,19,22) 108.6562 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.2301 estimate D2E/DX2 ! ! A43 A(12,23,24) 114.1971 estimate D2E/DX2 ! ! A44 A(12,23,25) 98.1391 estimate D2E/DX2 ! ! A45 A(24,23,25) 104.8246 estimate D2E/DX2 ! ! A46 A(23,25,26) 162.2144 estimate D2E/DX2 ! ! A47 A(25,26,27) 117.6719 estimate D2E/DX2 ! ! A48 A(25,26,28) 94.3791 estimate D2E/DX2 ! ! A49 A(27,26,28) 105.1502 estimate D2E/DX2 ! ! A50 L(11,12,23,2,-1) 179.0911 estimate D2E/DX2 ! ! A51 L(14,28,26,2,-1) 176.2123 estimate D2E/DX2 ! ! A52 L(11,12,23,2,-2) 184.9884 estimate D2E/DX2 ! ! A53 L(14,28,26,2,-2) 173.2818 estimate D2E/DX2 ! ! D1 D(11,1,7,8) -63.6315 estimate D2E/DX2 ! ! D2 D(11,1,7,9) 55.13 estimate D2E/DX2 ! ! D3 D(11,1,7,10) 175.2144 estimate D2E/DX2 ! ! D4 D(14,1,7,8) 179.9742 estimate D2E/DX2 ! ! D5 D(14,1,7,9) -61.2643 estimate D2E/DX2 ! ! D6 D(14,1,7,10) 58.8201 estimate D2E/DX2 ! ! D7 D(19,1,7,8) 57.0164 estimate D2E/DX2 ! ! D8 D(19,1,7,9) 175.7779 estimate D2E/DX2 ! ! D9 D(19,1,7,10) -64.1378 estimate D2E/DX2 ! ! D10 D(7,1,11,12) -44.1552 estimate D2E/DX2 ! ! D11 D(14,1,11,12) 74.3106 estimate D2E/DX2 ! ! D12 D(19,1,11,12) -167.666 estimate D2E/DX2 ! ! D13 D(7,1,14,15) -74.821 estimate D2E/DX2 ! ! D14 D(7,1,14,28) 52.7056 estimate D2E/DX2 ! ! D15 D(11,1,14,15) 165.2314 estimate D2E/DX2 ! ! D16 D(11,1,14,28) -67.242 estimate D2E/DX2 ! ! D17 D(19,1,14,15) 49.2647 estimate D2E/DX2 ! ! D18 D(19,1,14,28) 176.7913 estimate D2E/DX2 ! ! D19 D(7,1,19,20) -65.7218 estimate D2E/DX2 ! ! D20 D(7,1,19,21) 53.9488 estimate D2E/DX2 ! ! D21 D(7,1,19,22) 175.5218 estimate D2E/DX2 ! ! D22 D(11,1,19,20) 57.1774 estimate D2E/DX2 ! ! D23 D(11,1,19,21) 176.848 estimate D2E/DX2 ! ! D24 D(11,1,19,22) -61.579 estimate D2E/DX2 ! ! D25 D(14,1,19,20) 172.0738 estimate D2E/DX2 ! ! D26 D(14,1,19,21) -68.2556 estimate D2E/DX2 ! ! D27 D(14,1,19,22) 53.3174 estimate D2E/DX2 ! ! D28 D(10,2,3,4) 179.6173 estimate D2E/DX2 ! ! D29 D(10,2,3,5) -58.1382 estimate D2E/DX2 ! ! D30 D(10,2,3,6) 60.2455 estimate D2E/DX2 ! ! D31 D(13,2,3,4) -68.1457 estimate D2E/DX2 ! ! D32 D(13,2,3,5) 54.0988 estimate D2E/DX2 ! ! D33 D(13,2,3,6) 172.4825 estimate D2E/DX2 ! ! D34 D(18,2,3,4) 124.8572 estimate D2E/DX2 ! ! D35 D(18,2,3,5) -112.8982 estimate D2E/DX2 ! ! D36 D(18,2,3,6) 5.4855 estimate D2E/DX2 ! ! D37 D(3,2,10,7) -21.4798 estimate D2E/DX2 ! ! D38 D(13,2,10,7) -132.1457 estimate D2E/DX2 ! ! D39 D(18,2,10,7) 85.0576 estimate D2E/DX2 ! ! D40 D(3,2,18,15) -11.2052 estimate D2E/DX2 ! ! D41 D(10,2,18,15) -93.281 estimate D2E/DX2 ! ! D42 D(13,2,18,15) -169.7535 estimate D2E/DX2 ! ! D43 D(1,7,10,2) -97.9943 estimate D2E/DX2 ! ! D44 D(8,7,10,2) 140.4121 estimate D2E/DX2 ! ! D45 D(9,7,10,2) 22.7041 estimate D2E/DX2 ! ! D46 D(1,11,23,24) 69.5228 estimate D2E/DX2 ! ! D47 D(1,11,23,25) -40.5106 estimate D2E/DX2 ! ! D48 D(1,14,15,16) 172.7674 estimate D2E/DX2 ! ! D49 D(1,14,15,17) -69.4463 estimate D2E/DX2 ! ! D50 D(1,14,15,18) 54.2845 estimate D2E/DX2 ! ! D51 D(28,14,15,16) 42.0878 estimate D2E/DX2 ! ! D52 D(28,14,15,17) 159.8741 estimate D2E/DX2 ! ! D53 D(28,14,15,18) -76.3951 estimate D2E/DX2 ! ! D54 D(1,14,26,25) 30.8572 estimate D2E/DX2 ! ! D55 D(1,14,26,27) 151.1799 estimate D2E/DX2 ! ! D56 D(15,14,26,25) 162.9762 estimate D2E/DX2 ! ! D57 D(15,14,26,27) -76.7012 estimate D2E/DX2 ! ! D58 D(14,15,18,2) 64.3927 estimate D2E/DX2 ! ! D59 D(16,15,18,2) -53.1207 estimate D2E/DX2 ! ! D60 D(17,15,18,2) -170.7181 estimate D2E/DX2 ! ! D61 D(12,23,25,26) 6.8851 estimate D2E/DX2 ! ! D62 D(24,23,25,26) -110.9 estimate D2E/DX2 ! ! D63 D(23,25,26,27) -118.9842 estimate D2E/DX2 ! ! D64 D(23,25,26,28) -9.3432 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 156 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104685 -0.871571 -0.232031 2 8 0 3.131795 -0.599855 -0.496734 3 6 0 3.031730 0.804850 -0.488986 4 1 0 3.969978 1.288258 -0.162144 5 1 0 2.759345 1.211879 -1.478886 6 1 0 2.234734 1.086448 0.213923 7 6 0 -0.163646 -0.396114 -1.338713 8 1 0 -0.584975 -0.656490 -2.320040 9 1 0 -0.060558 0.696676 -1.283675 10 1 0 0.837210 -0.841134 -1.251443 11 8 0 -2.322571 -0.223579 -0.293332 12 1 0 -2.179093 0.736458 -0.445877 13 1 0 3.742071 -0.860157 -1.193167 14 8 0 -0.539286 -0.523849 1.054175 15 6 0 0.551042 -1.275063 1.545084 16 1 0 0.899012 -0.765861 2.454525 17 1 0 0.249258 -2.298344 1.821400 18 1 0 1.389729 -1.317054 0.830663 19 6 0 -1.379202 -2.367446 -0.306850 20 1 0 -1.934793 -2.579091 -1.230128 21 1 0 -0.453048 -2.957390 -0.319963 22 1 0 -1.993126 -2.676098 0.551749 23 8 0 -1.889219 2.466431 -0.567932 24 1 0 -1.526240 2.747169 -1.414946 25 1 0 -1.135059 2.526065 0.061374 26 8 0 0.144468 2.096733 1.157468 27 1 0 0.083373 2.417096 2.063931 28 1 0 -0.110755 1.146588 1.202521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.253429 0.000000 3 C 4.470609 1.408286 0.000000 4 H 5.515610 2.092719 1.104906 0.000000 5 H 4.563566 2.094211 1.104431 1.790328 0.000000 6 H 3.896721 2.037982 1.099355 1.786960 1.776669 7 C 1.528515 3.407399 3.517780 4.616088 3.339037 8 H 2.162438 4.140294 4.309156 5.402421 3.922094 9 H 2.157674 3.534316 3.194601 4.225284 2.873220 10 H 2.193418 2.427534 2.847195 3.941461 2.821559 11 O 1.380905 5.471112 5.455684 6.472946 5.412204 12 H 1.945723 5.476664 5.211450 6.180296 5.067672 13 H 4.941149 0.961880 1.942345 2.393875 2.311000 14 O 1.447381 3.985967 4.110832 5.009653 4.506675 15 C 2.462189 3.359347 3.823257 4.601561 4.495095 16 H 3.353142 3.704431 3.959782 4.527383 4.779541 17 H 2.843488 4.070335 4.765485 5.535514 5.432687 18 H 2.747704 2.304593 2.990003 3.798816 3.688545 19 C 1.522695 4.848662 5.436263 6.480651 5.595785 20 H 2.144971 5.488675 6.055303 7.138858 6.038896 21 H 2.187008 4.294219 5.130955 6.132992 5.389376 22 H 2.158693 5.628047 6.200750 7.196136 6.467289 23 O 3.445371 5.883686 5.194499 5.990237 4.900294 24 H 3.830441 5.808870 5.040347 5.822916 4.552740 25 H 3.410416 5.318731 4.541763 5.257711 4.389290 26 O 3.507409 4.351103 3.565958 4.126686 3.817186 27 H 4.183091 4.995185 4.220134 4.619024 4.600535 28 H 2.668108 4.056065 3.585135 4.305202 3.928318 6 7 8 9 10 6 H 0.000000 7 C 3.218834 0.000000 8 H 4.172477 1.099234 0.000000 9 H 2.768228 1.099021 1.783290 0.000000 10 H 2.795701 1.098805 1.788464 1.780979 0.000000 11 O 4.768910 2.404901 2.704477 2.635214 3.359102 12 H 4.476572 2.478286 2.827367 2.278526 3.497973 13 H 2.835708 3.935879 4.476008 4.109977 2.905508 14 O 3.315760 2.425559 3.377130 2.680374 2.703939 15 C 3.191166 3.098325 4.075825 3.501955 2.844424 16 H 3.199297 3.956591 5.001065 4.127218 3.707248 17 H 4.240627 3.711507 4.532456 4.325231 3.451306 18 H 2.621302 2.822640 3.776603 3.260194 2.206115 19 C 5.026044 2.535442 2.758822 3.475896 2.852081 20 H 5.736411 2.813208 2.589655 3.774424 3.271842 21 H 4.884857 2.771595 3.051533 3.799340 2.647822 22 H 5.669716 3.481260 3.782708 4.298745 3.824839 23 O 4.418443 3.430141 3.810980 2.643543 4.340575 24 H 4.422232 3.426763 3.645555 2.523881 4.299831 25 H 3.667598 3.382753 4.012777 2.512046 4.117203 26 O 2.506026 3.541206 4.495040 2.821591 3.861840 27 H 3.133929 4.421895 5.395630 3.766567 4.709144 28 H 2.546029 2.973314 3.985525 2.527076 3.297213 11 12 13 14 15 11 O 0.000000 12 H 0.982612 0.000000 13 H 6.163994 6.178010 0.000000 14 O 2.255226 2.554897 4.847027 0.000000 15 C 3.569740 3.932401 4.225261 1.412136 0.000000 16 H 4.268886 4.488210 4.625747 2.021942 1.098842 17 H 3.923142 4.499717 4.832778 2.087886 1.102056 18 H 4.029916 4.310795 3.136583 2.097673 1.102523 19 C 2.342284 3.208329 5.411554 2.440635 2.889429 20 H 2.564448 3.415786 5.931516 3.374833 3.947362 21 H 3.312031 4.079166 4.770733 2.796035 2.704962 22 H 2.614870 3.560250 6.263773 2.645422 3.069594 23 O 2.738495 1.758332 6.570277 3.659962 4.941507 24 H 3.273760 2.325569 6.388825 4.215471 5.408810 25 H 3.016048 2.133074 6.068506 3.262296 4.415077 26 O 3.684420 3.133688 5.216458 2.710284 3.418268 27 H 4.280002 3.773915 5.893653 3.171194 3.757653 28 H 3.001177 2.676461 4.960909 1.730897 2.533716 16 17 18 19 20 16 H 0.000000 17 H 1.780879 0.000000 18 H 1.783689 1.801434 0.000000 19 C 3.921801 2.680691 3.172418 0.000000 20 H 4.989481 3.763073 4.109993 1.098143 0.000000 21 H 3.785320 2.347980 2.722218 1.098165 1.779629 22 H 3.953988 2.604419 3.656296 1.099709 1.785469 23 O 5.230410 5.743263 5.198300 4.867715 5.088995 24 H 5.761600 6.251682 5.483023 5.235340 5.345102 25 H 4.549878 5.318735 4.662180 4.913415 5.326366 26 O 3.232049 4.446177 3.648482 4.939098 5.646882 27 H 3.308934 4.724586 4.143838 5.536386 6.315513 28 H 2.498921 3.518548 2.908481 4.029342 4.808906 21 22 23 24 25 21 H 0.000000 22 H 1.791884 0.000000 23 O 5.616218 5.264037 0.000000 24 H 5.907006 5.787719 0.963328 0.000000 25 H 5.538848 5.295210 0.984042 1.543188 0.000000 26 O 5.299433 5.264610 2.692502 3.135546 1.738660 27 H 5.903880 5.704311 3.289416 3.847387 2.346633 28 H 4.390644 4.310424 2.835388 3.378845 2.062613 26 27 28 26 O 0.000000 27 H 0.963348 0.000000 28 H 0.984857 1.547224 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104685 -0.871571 -0.232031 2 8 0 3.131795 -0.599855 -0.496734 3 6 0 3.031730 0.804850 -0.488986 4 1 0 3.969978 1.288258 -0.162144 5 1 0 2.759345 1.211879 -1.478886 6 1 0 2.234734 1.086448 0.213923 7 6 0 -0.163646 -0.396114 -1.338713 8 1 0 -0.584975 -0.656490 -2.320040 9 1 0 -0.060558 0.696676 -1.283675 10 1 0 0.837210 -0.841134 -1.251443 11 8 0 -2.322571 -0.223579 -0.293332 12 1 0 -2.179093 0.736458 -0.445877 13 1 0 3.742071 -0.860157 -1.193167 14 8 0 -0.539286 -0.523849 1.054175 15 6 0 0.551042 -1.275063 1.545084 16 1 0 0.899012 -0.765861 2.454525 17 1 0 0.249258 -2.298344 1.821400 18 1 0 1.389729 -1.317054 0.830663 19 6 0 -1.379202 -2.367446 -0.306850 20 1 0 -1.934793 -2.579091 -1.230128 21 1 0 -0.453048 -2.957390 -0.319963 22 1 0 -1.993126 -2.676098 0.551749 23 8 0 -1.889219 2.466431 -0.567932 24 1 0 -1.526240 2.747169 -1.414946 25 1 0 -1.135059 2.526065 0.061374 26 8 0 0.144468 2.096733 1.157468 27 1 0 0.083373 2.417096 2.063931 28 1 0 -0.110755 1.146588 1.202521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0537913 0.7693577 0.5857632 General basis read from cards: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.2088202379 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 652.1887160605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.23D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11619072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1946. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1051 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1946. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-15 for 1723 378. Error on total polarization charges = 0.01384 SCF Done: E(RwB97XD) = -577.598433420 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.26645 -19.25701 -19.25599 -19.25399 -19.24459 Alpha occ. eigenvalues -- -10.39312 -10.32439 -10.32109 -10.27515 -10.27167 Alpha occ. eigenvalues -- -1.17410 -1.13045 -1.12350 -1.11465 -1.10041 Alpha occ. eigenvalues -- -0.86764 -0.79817 -0.78884 -0.77601 -0.67630 Alpha occ. eigenvalues -- -0.63591 -0.62743 -0.61393 -0.60217 -0.57377 Alpha occ. eigenvalues -- -0.55999 -0.54357 -0.52592 -0.52011 -0.51328 Alpha occ. eigenvalues -- -0.50061 -0.48734 -0.48232 -0.47113 -0.46647 Alpha occ. eigenvalues -- -0.44883 -0.44114 -0.42897 -0.41421 -0.40858 Alpha occ. eigenvalues -- -0.39814 -0.38226 -0.36736 -0.35412 Alpha virt. eigenvalues -- 0.05241 0.06479 0.07343 0.07723 0.09005 Alpha virt. eigenvalues -- 0.09466 0.10084 0.10380 0.10814 0.12314 Alpha virt. eigenvalues -- 0.12824 0.13509 0.13670 0.13979 0.14823 Alpha virt. eigenvalues -- 0.15108 0.15585 0.16799 0.17148 0.17620 Alpha virt. eigenvalues -- 0.18318 0.18496 0.19164 0.19538 0.19871 Alpha virt. eigenvalues -- 0.20467 0.21100 0.21210 0.22126 0.22853 Alpha virt. eigenvalues -- 0.23636 0.24020 0.24419 0.24587 0.24969 Alpha virt. eigenvalues -- 0.25567 0.26117 0.26538 0.26845 0.27419 Alpha virt. eigenvalues -- 0.27455 0.28449 0.28576 0.28830 0.29343 Alpha virt. eigenvalues -- 0.29528 0.30335 0.30807 0.31201 0.31683 Alpha virt. eigenvalues -- 0.32233 0.32633 0.32801 0.33186 0.33389 Alpha virt. eigenvalues -- 0.33982 0.34502 0.34582 0.35003 0.35213 Alpha virt. eigenvalues -- 0.35482 0.35769 0.36131 0.36275 0.36795 Alpha virt. eigenvalues -- 0.37024 0.37848 0.37971 0.38261 0.38882 Alpha virt. eigenvalues -- 0.38973 0.39722 0.39958 0.40564 0.40733 Alpha virt. eigenvalues -- 0.41110 0.41237 0.41843 0.42270 0.42498 Alpha virt. eigenvalues -- 0.42786 0.43312 0.43828 0.44573 0.44928 Alpha virt. eigenvalues -- 0.45139 0.45299 0.45867 0.46481 0.46937 Alpha virt. eigenvalues -- 0.47325 0.47925 0.48890 0.49015 0.49520 Alpha virt. eigenvalues -- 0.49653 0.50372 0.50575 0.51220 0.51957 Alpha virt. eigenvalues -- 0.52511 0.52683 0.53183 0.53656 0.54037 Alpha virt. eigenvalues -- 0.54288 0.54893 0.55160 0.55832 0.56214 Alpha virt. eigenvalues -- 0.56880 0.57925 0.59140 0.59525 0.59669 Alpha virt. eigenvalues -- 0.59998 0.60770 0.61760 0.62063 0.62455 Alpha virt. eigenvalues -- 0.63109 0.63517 0.63833 0.64206 0.64516 Alpha virt. eigenvalues -- 0.65191 0.65810 0.66005 0.67280 0.67718 Alpha virt. eigenvalues -- 0.67941 0.68814 0.69194 0.69440 0.69721 Alpha virt. eigenvalues -- 0.70292 0.70712 0.71598 0.72482 0.72592 Alpha virt. eigenvalues -- 0.73282 0.73571 0.74267 0.74519 0.74919 Alpha virt. eigenvalues -- 0.75759 0.75981 0.76620 0.76987 0.77272 Alpha virt. eigenvalues -- 0.77530 0.78150 0.78380 0.78637 0.79368 Alpha virt. eigenvalues -- 0.79591 0.80757 0.80978 0.82133 0.82932 Alpha virt. eigenvalues -- 0.83073 0.83224 0.83878 0.84325 0.85721 Alpha virt. eigenvalues -- 0.86031 0.86281 0.86683 0.87130 0.88287 Alpha virt. eigenvalues -- 0.88306 0.89032 0.89752 0.90266 0.90882 Alpha virt. eigenvalues -- 0.91688 0.92399 0.93274 0.94501 0.95290 Alpha virt. eigenvalues -- 0.95588 0.96341 0.96947 0.97416 0.98437 Alpha virt. eigenvalues -- 0.99458 1.00181 1.00693 1.02541 1.02941 Alpha virt. eigenvalues -- 1.04144 1.04910 1.05833 1.07241 1.08598 Alpha virt. eigenvalues -- 1.09378 1.09735 1.09912 1.11253 1.11841 Alpha virt. eigenvalues -- 1.13613 1.14539 1.14958 1.15628 1.17574 Alpha virt. eigenvalues -- 1.18238 1.19084 1.19422 1.20037 1.20391 Alpha virt. eigenvalues -- 1.20981 1.21794 1.22657 1.24452 1.25422 Alpha virt. eigenvalues -- 1.26073 1.26886 1.27797 1.28511 1.28810 Alpha virt. eigenvalues -- 1.29389 1.30869 1.31284 1.32121 1.32800 Alpha virt. eigenvalues -- 1.33748 1.34549 1.35118 1.35913 1.36296 Alpha virt. eigenvalues -- 1.37177 1.38212 1.38998 1.39115 1.39566 Alpha virt. eigenvalues -- 1.40494 1.41150 1.42025 1.43105 1.43301 Alpha virt. eigenvalues -- 1.44031 1.44559 1.46027 1.46554 1.47369 Alpha virt. eigenvalues -- 1.48408 1.49046 1.49838 1.50650 1.51165 Alpha virt. eigenvalues -- 1.52300 1.53790 1.54214 1.55380 1.56099 Alpha virt. eigenvalues -- 1.56960 1.58066 1.59325 1.60336 1.60513 Alpha virt. eigenvalues -- 1.61019 1.62370 1.62465 1.63510 1.64357 Alpha virt. eigenvalues -- 1.65267 1.66267 1.67303 1.67775 1.70076 Alpha virt. eigenvalues -- 1.71560 1.73517 1.74307 1.74796 1.76201 Alpha virt. eigenvalues -- 1.76859 1.78471 1.79295 1.80504 1.81096 Alpha virt. eigenvalues -- 1.82047 1.83475 1.84901 1.85533 1.86247 Alpha virt. eigenvalues -- 1.86916 1.90404 1.90563 1.91757 1.95082 Alpha virt. eigenvalues -- 1.98648 1.99934 2.01621 2.04336 2.05857 Alpha virt. eigenvalues -- 2.06484 2.07685 2.09017 2.09238 2.10820 Alpha virt. eigenvalues -- 2.12368 2.15098 2.16970 2.18191 2.20595 Alpha virt. eigenvalues -- 2.21414 2.22140 2.24887 2.25696 2.26730 Alpha virt. eigenvalues -- 2.27516 2.28458 2.29866 2.32754 2.34240 Alpha virt. eigenvalues -- 2.36286 2.39248 2.40481 2.41206 2.42789 Alpha virt. eigenvalues -- 2.45329 2.46427 2.48423 2.50046 2.52346 Alpha virt. eigenvalues -- 2.52655 2.54258 2.56883 2.59344 2.61597 Alpha virt. eigenvalues -- 2.67139 2.70633 2.71974 2.76116 2.78904 Alpha virt. eigenvalues -- 2.82223 2.85809 2.89337 2.89579 2.91306 Alpha virt. eigenvalues -- 2.92363 2.93442 2.94030 2.95564 2.95604 Alpha virt. eigenvalues -- 2.96688 2.97319 2.97838 2.99822 3.01093 Alpha virt. eigenvalues -- 3.02128 3.03110 3.03969 3.04940 3.05488 Alpha virt. eigenvalues -- 3.06326 3.08703 3.09352 3.09865 3.11015 Alpha virt. eigenvalues -- 3.12828 3.13475 3.14219 3.15255 3.16277 Alpha virt. eigenvalues -- 3.16866 3.18455 3.18956 3.20245 3.20456 Alpha virt. eigenvalues -- 3.22592 3.22763 3.24354 3.24572 3.27150 Alpha virt. eigenvalues -- 3.28265 3.29474 3.30242 3.30654 3.31145 Alpha virt. eigenvalues -- 3.32114 3.33399 3.35507 3.36079 3.37455 Alpha virt. eigenvalues -- 3.37645 3.38609 3.39494 3.41127 3.41900 Alpha virt. eigenvalues -- 3.42406 3.43708 3.45837 3.46368 3.47334 Alpha virt. eigenvalues -- 3.47844 3.48454 3.49308 3.50920 3.51177 Alpha virt. eigenvalues -- 3.52404 3.53447 3.54373 3.55455 3.55647 Alpha virt. eigenvalues -- 3.56473 3.57217 3.58287 3.59210 3.60234 Alpha virt. eigenvalues -- 3.60396 3.60955 3.62179 3.64413 3.64735 Alpha virt. eigenvalues -- 3.65234 3.66426 3.67008 3.67571 3.68363 Alpha virt. eigenvalues -- 3.68650 3.70271 3.71091 3.72736 3.73356 Alpha virt. eigenvalues -- 3.74298 3.75252 3.76824 3.77618 3.78841 Alpha virt. eigenvalues -- 3.80202 3.81647 3.82085 3.83910 3.84198 Alpha virt. eigenvalues -- 3.86472 3.88479 3.89033 3.89794 3.91470 Alpha virt. eigenvalues -- 3.92307 3.94819 3.95328 3.96822 3.98032 Alpha virt. eigenvalues -- 3.99775 4.00640 4.02012 4.03968 4.05940 Alpha virt. eigenvalues -- 4.06589 4.07955 4.09087 4.10120 4.11753 Alpha virt. eigenvalues -- 4.13902 4.15006 4.15301 4.16914 4.17800 Alpha virt. eigenvalues -- 4.18770 4.18987 4.20343 4.20651 4.21179 Alpha virt. eigenvalues -- 4.22783 4.23605 4.24513 4.24906 4.25977 Alpha virt. eigenvalues -- 4.26864 4.27467 4.28232 4.28701 4.30408 Alpha virt. eigenvalues -- 4.31547 4.32043 4.32560 4.33469 4.34528 Alpha virt. eigenvalues -- 4.34590 4.35471 4.35958 4.36914 4.37705 Alpha virt. eigenvalues -- 4.38691 4.39074 4.40144 4.41023 4.41474 Alpha virt. eigenvalues -- 4.42102 4.43306 4.44545 4.45520 4.46303 Alpha virt. eigenvalues -- 4.47015 4.47510 4.49342 4.50729 4.54639 Alpha virt. eigenvalues -- 4.55604 4.56942 4.57496 4.60458 4.62154 Alpha virt. eigenvalues -- 4.62643 4.64414 4.64923 4.67677 4.68385 Alpha virt. eigenvalues -- 4.72986 4.73575 4.74745 4.75872 4.78223 Alpha virt. eigenvalues -- 4.79879 4.80844 4.82054 4.84256 4.84914 Alpha virt. eigenvalues -- 4.87723 4.87818 4.89670 4.90175 4.92244 Alpha virt. eigenvalues -- 4.94950 4.96463 4.97672 4.98947 5.00121 Alpha virt. eigenvalues -- 5.01536 5.02296 5.06881 5.10234 5.10958 Alpha virt. eigenvalues -- 5.12191 5.13168 5.14215 5.15198 5.18813 Alpha virt. eigenvalues -- 5.19974 5.21574 5.23953 5.24072 5.25335 Alpha virt. eigenvalues -- 5.27766 5.31074 5.32039 5.33010 5.33407 Alpha virt. eigenvalues -- 5.35958 5.36971 5.38371 5.40434 5.41874 Alpha virt. eigenvalues -- 5.44719 5.48008 5.49680 5.50522 5.51704 Alpha virt. eigenvalues -- 5.54448 5.56281 5.57124 5.58820 5.60067 Alpha virt. eigenvalues -- 5.61486 5.64936 5.66258 5.67917 5.70000 Alpha virt. eigenvalues -- 5.70061 5.71473 5.73136 5.75984 5.78929 Alpha virt. eigenvalues -- 5.80051 5.80980 5.82204 5.85022 5.85278 Alpha virt. eigenvalues -- 5.88406 5.92477 5.93224 5.94866 5.99414 Alpha virt. eigenvalues -- 6.04248 6.09952 6.11406 6.18271 6.22924 Alpha virt. eigenvalues -- 6.26093 6.27398 6.30979 6.35725 6.49816 Alpha virt. eigenvalues -- 6.50790 6.54853 6.56790 6.64225 6.65911 Alpha virt. eigenvalues -- 6.66504 6.67925 6.71196 6.72875 6.78480 Alpha virt. eigenvalues -- 6.81050 6.82736 6.84722 6.87372 6.88203 Alpha virt. eigenvalues -- 6.90695 6.94339 6.97228 6.98625 7.02276 Alpha virt. eigenvalues -- 7.05872 7.06434 7.08645 7.12467 7.16295 Alpha virt. eigenvalues -- 7.24955 7.27778 7.35136 7.38634 7.47181 Alpha virt. eigenvalues -- 7.54668 7.57093 7.60906 7.71149 7.71321 Alpha virt. eigenvalues -- 7.76428 7.80656 7.83147 7.90477 7.96682 Alpha virt. eigenvalues -- 7.97459 8.03633 23.22427 23.79954 23.91536 Alpha virt. eigenvalues -- 23.94837 24.06792 44.29139 44.38366 44.43744 Alpha virt. eigenvalues -- 44.77180 44.81446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.124982 0.009218 -0.001902 -0.000722 -0.000484 -0.015127 2 O 0.009218 8.348618 0.114620 -0.033645 -0.030315 -0.059982 3 C -0.001902 0.114620 5.501870 0.333150 0.408749 0.023034 4 H -0.000722 -0.033645 0.333150 0.377143 0.009230 0.034684 5 H -0.000484 -0.030315 0.408749 0.009230 0.390316 0.005430 6 H -0.015127 -0.059982 0.023034 0.034684 0.005430 0.889347 7 C -0.661877 -0.020296 0.012385 -0.000436 0.003226 0.011277 8 H 0.066472 0.001218 0.002776 0.000214 -0.000665 -0.001769 9 H -0.003693 -0.002997 0.009929 0.000785 -0.002903 -0.005431 10 H -0.095890 0.009483 -0.015026 0.001069 -0.006668 -0.005520 11 O -0.268428 0.000420 0.000315 -0.000019 -0.000116 0.000431 12 H 0.072688 -0.000461 -0.000645 0.000020 -0.000022 -0.000844 13 H -0.001056 0.115284 -0.077771 0.025714 0.014503 0.030948 14 O -0.077660 0.004807 -0.007630 -0.000362 0.000003 0.003915 15 C 0.008031 -0.024004 0.023953 0.000223 0.001860 -0.013545 16 H -0.003064 -0.006544 0.002625 0.000701 0.000117 -0.004049 17 H -0.002941 0.000341 0.001033 0.000117 -0.000016 -0.000274 18 H 0.020144 -0.024343 -0.007409 0.001321 0.000800 0.003021 19 C -0.737611 -0.001502 -0.000327 0.000067 -0.000077 -0.000347 20 H -0.017035 -0.000217 -0.000020 0.000001 -0.000016 0.000070 21 H -0.051492 -0.000123 0.000204 0.000009 0.000052 -0.000221 22 H -0.040423 -0.000165 0.000023 0.000002 -0.000001 -0.000020 23 O 0.032512 0.000091 0.000281 -0.000072 0.000122 -0.000003 24 H -0.002429 0.000021 0.000181 0.000002 -0.000066 -0.000252 25 H 0.001986 0.000452 0.001807 -0.000127 -0.000060 -0.000686 26 O -0.012097 -0.002623 0.009253 0.004175 -0.004675 -0.001419 27 H 0.000319 -0.000003 0.003896 -0.000105 0.000133 -0.002261 28 H 0.000923 -0.000398 -0.010658 0.000666 0.000366 0.002389 7 8 9 10 11 12 1 C -0.661877 0.066472 -0.003693 -0.095890 -0.268428 0.072688 2 O -0.020296 0.001218 -0.002997 0.009483 0.000420 -0.000461 3 C 0.012385 0.002776 0.009929 -0.015026 0.000315 -0.000645 4 H -0.000436 0.000214 0.000785 0.001069 -0.000019 0.000020 5 H 0.003226 -0.000665 -0.002903 -0.006668 -0.000116 -0.000022 6 H 0.011277 -0.001769 -0.005431 -0.005520 0.000431 -0.000844 7 C 7.127320 0.250691 0.264006 0.231038 -0.047457 -0.034386 8 H 0.250691 0.412445 0.028148 -0.011938 -0.006514 -0.001305 9 H 0.264006 0.028148 0.527674 0.060244 -0.013649 0.022779 10 H 0.231038 -0.011938 0.060244 0.653479 0.011613 0.007466 11 O -0.047457 -0.006514 -0.013649 0.011613 8.958937 0.042800 12 H -0.034386 -0.001305 0.022779 0.007466 0.042800 0.663883 13 H 0.008662 -0.000113 -0.001705 -0.005424 -0.000092 0.000023 14 O -0.001781 -0.006685 -0.011271 0.023191 -0.070309 0.029615 15 C -0.025393 0.004895 -0.007134 -0.051026 -0.001164 -0.004528 16 H -0.013040 0.000166 0.000037 -0.000287 -0.000155 0.000188 17 H -0.009885 0.001371 0.000301 -0.006027 0.003354 -0.000293 18 H 0.019942 -0.003895 -0.000578 0.028509 0.001136 -0.001163 19 C -0.203251 0.000671 -0.003695 0.025110 0.065594 -0.005655 20 H 0.005416 -0.010395 -0.000499 0.000216 0.012117 -0.002113 21 H -0.030462 0.002804 0.001409 -0.012105 -0.004086 0.001633 22 H 0.029841 -0.001166 -0.000092 -0.000661 -0.014634 -0.000563 23 O 0.009697 0.003612 0.000504 -0.004989 -0.040962 -0.117580 24 H 0.000967 0.000435 -0.001344 -0.000429 0.005062 0.012663 25 H 0.007458 -0.000412 -0.012142 -0.001348 0.017711 0.003890 26 O 0.006155 0.000143 0.002952 0.003408 0.004838 0.004598 27 H 0.000453 0.000007 0.001689 -0.000463 0.001011 -0.001716 28 H 0.013001 0.001079 -0.008265 0.000893 0.016253 -0.009587 13 14 15 16 17 18 1 C -0.001056 -0.077660 0.008031 -0.003064 -0.002941 0.020144 2 O 0.115284 0.004807 -0.024004 -0.006544 0.000341 -0.024343 3 C -0.077771 -0.007630 0.023953 0.002625 0.001033 -0.007409 4 H 0.025714 -0.000362 0.000223 0.000701 0.000117 0.001321 5 H 0.014503 0.000003 0.001860 0.000117 -0.000016 0.000800 6 H 0.030948 0.003915 -0.013545 -0.004049 -0.000274 0.003021 7 C 0.008662 -0.001781 -0.025393 -0.013040 -0.009885 0.019942 8 H -0.000113 -0.006685 0.004895 0.000166 0.001371 -0.003895 9 H -0.001705 -0.011271 -0.007134 0.000037 0.000301 -0.000578 10 H -0.005424 0.023191 -0.051026 -0.000287 -0.006027 0.028509 11 O -0.000092 -0.070309 -0.001164 -0.000155 0.003354 0.001136 12 H 0.000023 0.029615 -0.004528 0.000188 -0.000293 -0.001163 13 H 0.766943 -0.000596 0.003514 0.000317 0.000160 0.002030 14 O -0.000596 8.891778 0.000233 -0.004538 -0.002788 -0.056456 15 C 0.003514 0.000233 5.704120 0.375990 0.394040 0.069228 16 H 0.000317 -0.004538 0.375990 0.414465 -0.002472 0.015167 17 H 0.000160 -0.002788 0.394040 -0.002472 0.409228 0.003810 18 H 0.002030 -0.056456 0.069228 0.015167 0.003810 0.763531 19 C -0.000128 0.015727 0.052418 0.003128 -0.003848 -0.049060 20 H -0.000009 -0.009385 0.003494 -0.000206 -0.003707 0.000756 21 H 0.000178 0.032356 -0.018618 0.000685 -0.001622 -0.004188 22 H 0.000016 -0.030726 -0.000286 0.000085 -0.005554 0.002603 23 O -0.000003 -0.004610 0.001340 0.000455 0.000074 -0.000732 24 H -0.000003 -0.001775 -0.000053 -0.000012 -0.000003 -0.000009 25 H -0.000031 -0.001601 0.000341 -0.000001 -0.000034 0.000065 26 O 0.000183 -0.051990 -0.001496 -0.000128 -0.000027 0.007196 27 H 0.000005 -0.016908 -0.001660 0.002626 -0.000010 -0.001065 28 H 0.000043 -0.104513 -0.007213 -0.011829 -0.001895 0.012625 19 20 21 22 23 24 1 C -0.737611 -0.017035 -0.051492 -0.040423 0.032512 -0.002429 2 O -0.001502 -0.000217 -0.000123 -0.000165 0.000091 0.000021 3 C -0.000327 -0.000020 0.000204 0.000023 0.000281 0.000181 4 H 0.000067 0.000001 0.000009 0.000002 -0.000072 0.000002 5 H -0.000077 -0.000016 0.000052 -0.000001 0.000122 -0.000066 6 H -0.000347 0.000070 -0.000221 -0.000020 -0.000003 -0.000252 7 C -0.203251 0.005416 -0.030462 0.029841 0.009697 0.000967 8 H 0.000671 -0.010395 0.002804 -0.001166 0.003612 0.000435 9 H -0.003695 -0.000499 0.001409 -0.000092 0.000504 -0.001344 10 H 0.025110 0.000216 -0.012105 -0.000661 -0.004989 -0.000429 11 O 0.065594 0.012117 -0.004086 -0.014634 -0.040962 0.005062 12 H -0.005655 -0.002113 0.001633 -0.000563 -0.117580 0.012663 13 H -0.000128 -0.000009 0.000178 0.000016 -0.000003 -0.000003 14 O 0.015727 -0.009385 0.032356 -0.030726 -0.004610 -0.001775 15 C 0.052418 0.003494 -0.018618 -0.000286 0.001340 -0.000053 16 H 0.003128 -0.000206 0.000685 0.000085 0.000455 -0.000012 17 H -0.003848 -0.003707 -0.001622 -0.005554 0.000074 -0.000003 18 H -0.049060 0.000756 -0.004188 0.002603 -0.000732 -0.000009 19 C 7.218284 0.348849 0.393528 0.381504 -0.005418 -0.000114 20 H 0.348849 0.333675 0.013930 0.021612 -0.000115 -0.000004 21 H 0.393528 0.013930 0.386305 0.020188 0.000258 -0.000010 22 H 0.381504 0.021612 0.020188 0.351979 0.000294 -0.000003 23 O -0.005418 -0.000115 0.000258 0.000294 8.320472 0.254721 24 H -0.000114 -0.000004 -0.000010 -0.000003 0.254721 0.529162 25 H -0.001804 -0.000005 -0.000059 0.000068 0.151647 0.016709 26 O 0.001582 0.000138 -0.000035 -0.000053 -0.056049 0.009312 27 H -0.000023 -0.000013 -0.000037 0.000028 0.004944 -0.000584 28 H 0.004418 0.000103 -0.002162 0.001728 0.006025 -0.001956 25 26 27 28 1 C 0.001986 -0.012097 0.000319 0.000923 2 O 0.000452 -0.002623 -0.000003 -0.000398 3 C 0.001807 0.009253 0.003896 -0.010658 4 H -0.000127 0.004175 -0.000105 0.000666 5 H -0.000060 -0.004675 0.000133 0.000366 6 H -0.000686 -0.001419 -0.002261 0.002389 7 C 0.007458 0.006155 0.000453 0.013001 8 H -0.000412 0.000143 0.000007 0.001079 9 H -0.012142 0.002952 0.001689 -0.008265 10 H -0.001348 0.003408 -0.000463 0.000893 11 O 0.017711 0.004838 0.001011 0.016253 12 H 0.003890 0.004598 -0.001716 -0.009587 13 H -0.000031 0.000183 0.000005 0.000043 14 O -0.001601 -0.051990 -0.016908 -0.104513 15 C 0.000341 -0.001496 -0.001660 -0.007213 16 H -0.000001 -0.000128 0.002626 -0.011829 17 H -0.000034 -0.000027 -0.000010 -0.001895 18 H 0.000065 0.007196 -0.001065 0.012625 19 C -0.001804 0.001582 -0.000023 0.004418 20 H -0.000005 0.000138 -0.000013 0.000103 21 H -0.000059 -0.000035 -0.000037 -0.002162 22 H 0.000068 -0.000053 0.000028 0.001728 23 O 0.151647 -0.056049 0.004944 0.006025 24 H 0.016709 0.009312 -0.000584 -0.001956 25 H 0.430637 0.009525 -0.010812 0.010255 26 O 0.009525 8.110999 0.285149 0.166595 27 H -0.010812 0.285149 0.626739 -0.028317 28 H 0.010255 0.166595 -0.028317 0.468685 Mulliken charges: 1 1 C 1.656657 2 O -0.396957 3 C -0.328697 4 H 0.246195 5 H 0.211176 6 H 0.107202 7 C -0.953270 8 H 0.267710 9 H 0.154942 10 H 0.162084 11 O -0.674009 12 H 0.318616 13 H 0.118407 14 O -0.540040 15 C -0.487559 16 H 0.229576 17 H 0.227569 18 H 0.197013 19 C -1.498019 20 H 0.303363 21 H 0.271681 22 H 0.284378 23 O -0.556514 24 H 0.179809 25 H 0.376572 26 O -0.495609 27 H 0.136979 28 H 0.480745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.656657 2 O -0.278549 3 C 0.235875 7 C -0.368534 11 O -0.355394 14 O -0.540040 15 C 0.166599 19 C -0.638597 23 O -0.000133 26 O 0.122115 Electronic spatial extent (au): = 2195.9814 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3857 Y= 0.1300 Z= -1.1153 Tot= 5.5015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.0992 YY= -60.6487 ZZ= -54.3044 XY= 2.4350 XZ= -3.4702 YZ= 0.7942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7484 YY= 1.7020 ZZ= 8.0464 XY= 2.4350 XZ= -3.4702 YZ= 0.7942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 73.2147 YYY= 11.0451 ZZZ= 9.9319 XYY= 5.8467 XXY= -4.0510 XXZ= -22.5487 XZZ= 6.7668 YZZ= 21.3535 YYZ= 1.9686 XYZ= 5.1990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1282.6680 YYYY= -928.2449 ZZZZ= -378.7539 XXXY= -4.3933 XXXZ= -103.9032 YYYX= 0.5564 YYYZ= 0.1234 ZZZX= 2.2940 ZZZY= 24.8476 XXYY= -406.3633 XXZZ= -261.5843 YYZZ= -168.0718 XXYZ= 17.8342 YYXZ= 1.6518 ZZXY= -24.8019 N-N= 6.521887160605D+02 E-N=-2.660619214307D+03 KE= 5.747612021646D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006594209 -0.006942528 -0.002713488 2 8 0.005786837 -0.004928436 -0.005198884 3 6 -0.001436586 0.013930118 0.000492743 4 1 -0.005362801 -0.003808243 -0.001895095 5 1 0.001591297 -0.003618904 0.005465112 6 1 0.005031780 -0.002952926 -0.003780713 7 6 0.001709326 0.001777476 -0.003560456 8 1 0.002395073 0.001236030 0.005724130 9 1 0.000713355 -0.006220862 -0.000878741 10 1 -0.006701120 0.001958868 -0.000214972 11 8 -0.002146449 0.006806496 -0.000136146 12 1 -0.001397783 -0.005377717 0.000664424 13 1 -0.003120358 0.000997038 0.004253943 14 8 -0.003262175 0.002718881 0.001115581 15 6 0.007583286 -0.005388785 0.003305147 16 1 -0.002371761 -0.002497015 -0.005361464 17 1 0.001283042 0.006095302 -0.002099934 18 1 -0.005804814 -0.000020946 0.003828468 19 6 -0.001916116 -0.004304058 -0.000368989 20 1 0.003412609 0.001148784 0.005106859 21 1 -0.005165374 0.003836018 0.000207345 22 1 0.003649895 0.001322534 -0.004869314 23 8 0.006314445 0.004853207 -0.002750632 24 1 -0.003586792 -0.001391424 0.004085870 25 1 -0.004523613 -0.000233739 -0.002396461 26 8 -0.001935019 -0.002155233 0.008582152 27 1 0.000520291 -0.000574067 -0.005587840 28 1 0.002145318 0.003734131 -0.001018644 ------------------------------------------------------------------- Cartesian Forces: Max 0.013930118 RMS 0.004129241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006823145 RMS 0.002322648 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00333 0.00466 0.00539 0.00649 Eigenvalues --- 0.00689 0.00968 0.01369 0.01582 0.01749 Eigenvalues --- 0.02332 0.02415 0.02986 0.03044 0.03550 Eigenvalues --- 0.04004 0.04616 0.04921 0.05158 0.05375 Eigenvalues --- 0.05554 0.05625 0.05903 0.06121 0.06572 Eigenvalues --- 0.06580 0.06748 0.06792 0.06980 0.07463 Eigenvalues --- 0.07921 0.08150 0.08466 0.09202 0.09923 Eigenvalues --- 0.10419 0.11181 0.11342 0.11544 0.11908 Eigenvalues --- 0.12832 0.13070 0.14342 0.15152 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16432 0.16745 0.21198 0.21547 0.28098 Eigenvalues --- 0.30108 0.31939 0.32920 0.33145 0.33197 Eigenvalues --- 0.33456 0.33714 0.33754 0.33767 0.33791 Eigenvalues --- 0.33811 0.33886 0.33888 0.35702 0.42236 Eigenvalues --- 0.44274 0.47555 0.47996 0.49834 0.50676 Eigenvalues --- 0.54759 0.54764 0.55071 RFO step: Lambda=-4.58719667D-03 EMin= 2.30725327D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.12827835 RMS(Int)= 0.00702569 Iteration 2 RMS(Cart)= 0.01202842 RMS(Int)= 0.00078512 Iteration 3 RMS(Cart)= 0.00012617 RMS(Int)= 0.00078364 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00078364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88848 -0.00144 0.00000 -0.00429 -0.00440 2.88408 R2 2.60953 0.00471 0.00000 0.00877 0.00816 2.61769 R3 2.73515 0.00052 0.00000 0.00256 0.00274 2.73789 R4 2.87748 -0.00197 0.00000 -0.00558 -0.00558 2.87190 R5 2.66127 0.00355 0.00000 0.00686 0.00686 2.66814 R6 4.58737 0.00123 0.00000 0.02985 0.02967 4.61705 R7 1.81769 -0.00533 0.00000 -0.00830 -0.00830 1.80939 R8 4.35505 0.00110 0.00000 0.03268 0.03283 4.38788 R9 2.08797 -0.00678 0.00000 -0.01746 -0.01746 2.07051 R10 2.08707 -0.00662 0.00000 -0.01703 -0.01703 2.07004 R11 2.07748 -0.00682 0.00000 -0.01725 -0.01725 2.06023 R12 2.07725 -0.00632 0.00000 -0.01598 -0.01598 2.06127 R13 2.07685 -0.00616 0.00000 -0.01556 -0.01556 2.06128 R14 2.07644 -0.00564 0.00000 -0.01526 -0.01546 2.06098 R15 1.85687 -0.00346 0.00000 -0.00623 -0.00674 1.85013 R16 3.32277 0.00212 0.00000 0.02262 0.02188 3.34464 R17 2.66855 0.00217 0.00000 0.00511 0.00527 2.67382 R18 3.27092 0.00180 0.00000 0.02499 0.02562 3.29654 R19 2.07651 -0.00635 0.00000 -0.01602 -0.01602 2.06049 R20 2.08258 -0.00654 0.00000 -0.01667 -0.01667 2.06591 R21 2.08347 -0.00565 0.00000 -0.01396 -0.01378 2.06968 R22 2.07519 -0.00624 0.00000 -0.01572 -0.01572 2.05947 R23 2.07523 -0.00642 0.00000 -0.01618 -0.01618 2.05906 R24 2.07815 -0.00621 0.00000 -0.01572 -0.01572 2.06243 R25 1.82043 -0.00535 0.00000 -0.00838 -0.00838 1.81204 R26 1.85957 -0.00285 0.00000 -0.00578 -0.00565 1.85392 R27 3.28559 0.00242 0.00000 0.02297 0.02333 3.30892 R28 1.82046 -0.00548 0.00000 -0.00859 -0.00859 1.81188 R29 1.86111 -0.00253 0.00000 -0.00375 -0.00314 1.85797 A1 1.94429 0.00137 0.00000 0.00763 0.00828 1.95257 A2 1.90517 0.00124 0.00000 0.00680 0.00757 1.91274 A3 1.96167 -0.00221 0.00000 -0.00679 -0.00720 1.95447 A4 1.84547 -0.00213 0.00000 -0.00813 -0.00948 1.83599 A5 1.87528 0.00072 0.00000 -0.00025 -0.00003 1.87525 A6 1.92847 0.00103 0.00000 0.00058 0.00065 1.92913 A7 1.60449 0.00016 0.00000 0.00185 0.00199 1.60648 A8 1.89546 0.00040 0.00000 0.00310 0.00309 1.89856 A9 1.82713 -0.00017 0.00000 -0.00189 -0.00190 1.82523 A10 1.92593 0.00011 0.00000 0.00283 0.00279 1.92872 A11 0.96870 -0.00036 0.00000 -0.00694 -0.00705 0.96165 A12 2.51906 -0.00023 0.00000 -0.00188 -0.00189 2.51718 A13 1.95809 -0.00079 0.00000 -0.00434 -0.00435 1.95374 A14 1.96081 -0.00129 0.00000 -0.00646 -0.00648 1.95433 A15 1.88654 -0.00137 0.00000 -0.00734 -0.00736 1.87918 A16 1.88949 0.00121 0.00000 0.00656 0.00655 1.89603 A17 1.89063 0.00100 0.00000 0.00461 0.00459 1.89522 A18 1.87536 0.00141 0.00000 0.00784 0.00782 1.88319 A19 1.91421 -0.00047 0.00000 -0.00365 -0.00356 1.91065 A20 1.90793 0.00180 0.00000 0.01351 0.01350 1.92143 A21 1.95767 -0.00062 0.00000 -0.00485 -0.00512 1.95255 A22 1.89250 -0.00016 0.00000 0.00167 0.00163 1.89414 A23 1.90085 -0.00018 0.00000 -0.00414 -0.00410 1.89675 A24 1.88945 -0.00037 0.00000 -0.00235 -0.00226 1.88720 A25 2.57813 0.00229 0.00000 0.00190 0.00186 2.57999 A26 1.91408 0.00263 0.00000 0.01836 0.01679 1.93087 A27 2.07457 -0.00342 0.00000 -0.01346 -0.01461 2.05996 A28 1.98747 0.00067 0.00000 0.01726 0.01812 2.00559 A29 1.86757 0.00284 0.00000 0.02186 0.02130 1.88887 A30 1.86054 -0.00062 0.00000 -0.00059 -0.00086 1.85968 A31 1.94945 -0.00095 0.00000 -0.01158 -0.01163 1.93783 A32 1.96313 0.00122 0.00000 0.01237 0.01281 1.97594 A33 1.88544 0.00053 0.00000 0.00241 0.00244 1.88788 A34 1.88921 0.00059 0.00000 0.00834 0.00820 1.89740 A35 1.91284 -0.00072 0.00000 -0.01024 -0.01039 1.90244 A36 2.78301 0.00271 0.00000 0.01359 0.01391 2.79692 A37 1.89849 0.00009 0.00000 0.00086 0.00085 1.89934 A38 1.95658 -0.00090 0.00000 -0.00585 -0.00585 1.95074 A39 1.91559 0.00077 0.00000 0.00473 0.00472 1.92032 A40 1.88927 0.00019 0.00000 -0.00040 -0.00040 1.88887 A41 1.89641 -0.00008 0.00000 0.00189 0.00188 1.89829 A42 1.90643 -0.00006 0.00000 -0.00109 -0.00108 1.90534 A43 1.99312 0.00026 0.00000 0.00246 0.00308 1.99619 A44 1.71285 -0.00101 0.00000 -0.01000 -0.01136 1.70149 A45 1.82954 0.00156 0.00000 0.01265 0.01036 1.83990 A46 2.83118 0.00065 0.00000 -0.00084 -0.00110 2.83007 A47 2.05376 -0.00067 0.00000 -0.00538 -0.00517 2.04859 A48 1.64723 0.00141 0.00000 0.01001 0.01274 1.65997 A49 1.83522 0.00123 0.00000 0.01097 0.01052 1.84574 A50 3.12573 0.00088 0.00000 0.14202 0.14095 3.26668 A51 3.07548 0.00380 0.00000 0.17436 0.17226 3.24775 A52 3.22866 0.00174 0.00000 0.15493 0.15442 3.38307 A53 3.02434 0.00032 0.00000 0.06680 0.06875 3.09309 D1 -1.11058 -0.00059 0.00000 0.01352 0.01313 -1.09745 D2 0.96220 0.00001 0.00000 0.02148 0.02114 0.98334 D3 3.05807 0.00037 0.00000 0.02452 0.02410 3.08217 D4 3.14114 0.00046 0.00000 0.01486 0.01521 -3.12683 D5 -1.06926 0.00107 0.00000 0.02282 0.02322 -1.04604 D6 1.02660 0.00143 0.00000 0.02586 0.02618 1.05279 D7 0.99512 -0.00024 0.00000 0.01387 0.01390 1.00902 D8 3.06790 0.00037 0.00000 0.02183 0.02190 3.08981 D9 -1.11942 0.00073 0.00000 0.02487 0.02487 -1.09455 D10 -0.77065 -0.00142 0.00000 -0.01424 -0.01369 -0.78435 D11 1.29696 -0.00048 0.00000 -0.00688 -0.00592 1.29105 D12 -2.92632 -0.00003 0.00000 -0.01045 -0.00994 -2.93626 D13 -1.30587 0.00089 0.00000 0.01023 0.01047 -1.29541 D14 0.91989 0.00251 0.00000 0.04781 0.04722 0.96711 D15 2.88383 -0.00018 0.00000 0.00223 0.00209 2.88592 D16 -1.17359 0.00145 0.00000 0.03981 0.03884 -1.13475 D17 0.85983 -0.00035 0.00000 0.00673 0.00701 0.86684 D18 3.08559 0.00127 0.00000 0.04431 0.04377 3.12936 D19 -1.14706 0.00026 0.00000 0.00661 0.00663 -1.14043 D20 0.94158 -0.00000 0.00000 0.00305 0.00307 0.94465 D21 3.06343 -0.00015 0.00000 0.00104 0.00105 3.06448 D22 0.99793 0.00107 0.00000 0.01167 0.01238 1.01032 D23 3.08658 0.00080 0.00000 0.00811 0.00882 3.09540 D24 -1.07476 0.00066 0.00000 0.00610 0.00680 -1.06795 D25 3.00325 -0.00053 0.00000 0.00218 0.00146 3.00472 D26 -1.19128 -0.00079 0.00000 -0.00138 -0.00210 -1.19339 D27 0.93056 -0.00094 0.00000 -0.00339 -0.00412 0.92644 D28 3.13491 -0.00014 0.00000 -0.00018 -0.00021 3.13470 D29 -1.01470 -0.00010 0.00000 0.00040 0.00037 -1.01433 D30 1.05148 -0.00001 0.00000 0.00152 0.00149 1.05297 D31 -1.18937 0.00010 0.00000 0.00408 0.00408 -1.18529 D32 0.94420 0.00015 0.00000 0.00467 0.00466 0.94886 D33 3.01039 0.00024 0.00000 0.00579 0.00578 3.01616 D34 2.17917 0.00015 0.00000 0.00625 0.00629 2.18546 D35 -1.97045 0.00020 0.00000 0.00683 0.00687 -1.96358 D36 0.09574 0.00029 0.00000 0.00795 0.00799 0.10373 D37 -0.37489 0.00032 0.00000 -0.00102 -0.00093 -0.37582 D38 -2.30638 -0.00020 0.00000 -0.00563 -0.00559 -2.31197 D39 1.48454 0.00005 0.00000 -0.00348 -0.00348 1.48105 D40 -0.19557 -0.00003 0.00000 -0.00324 -0.00336 -0.19893 D41 -1.62806 -0.00024 0.00000 -0.00446 -0.00474 -1.63280 D42 -2.96276 -0.00013 0.00000 -0.00100 -0.00105 -2.96381 D43 -1.71032 -0.00105 0.00000 -0.02088 -0.02071 -1.73104 D44 2.45065 0.00007 0.00000 -0.01025 -0.01015 2.44050 D45 0.39626 0.00057 0.00000 -0.00864 -0.00859 0.38767 D46 1.21340 0.00141 0.00000 0.08349 0.08571 1.29911 D47 -0.70704 -0.00001 0.00000 0.05187 0.05564 -0.65141 D48 3.01536 0.00030 0.00000 -0.00563 -0.00568 3.00968 D49 -1.21207 0.00004 0.00000 -0.00941 -0.00955 -1.22161 D50 0.94744 -0.00071 0.00000 -0.02241 -0.02254 0.92490 D51 0.73457 -0.00049 0.00000 -0.04032 -0.04025 0.69432 D52 2.79033 -0.00074 0.00000 -0.04410 -0.04412 2.74621 D53 -1.33335 -0.00150 0.00000 -0.05710 -0.05711 -1.39046 D54 0.53856 0.00095 0.00000 0.03108 0.02694 0.56550 D55 2.63859 0.00042 0.00000 0.00613 0.00403 2.64262 D56 2.84447 0.00013 0.00000 0.08932 0.08907 2.93354 D57 -1.33869 -0.00039 0.00000 0.06437 0.06616 -1.27253 D58 1.12386 0.00033 0.00000 0.01619 0.01609 1.13996 D59 -0.92713 0.00000 0.00000 0.00433 0.00410 -0.92303 D60 -2.97959 -0.00057 0.00000 0.00236 0.00233 -2.97727 D61 0.12017 0.00027 0.00000 -0.00343 -0.00276 0.11741 D62 -1.93557 -0.00010 0.00000 -0.00615 -0.00487 -1.94044 D63 -2.07667 -0.00092 0.00000 -0.00832 -0.00876 -2.08543 D64 -0.16307 0.00115 0.00000 0.00882 0.00947 -0.15360 Item Value Threshold Converged? Maximum Force 0.006823 0.000450 NO RMS Force 0.002323 0.000300 NO Maximum Displacement 0.543633 0.001800 NO RMS Displacement 0.133855 0.001200 NO Predicted change in Energy=-2.542314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061017 -0.856354 -0.272058 2 8 0 3.193857 -0.708490 -0.501961 3 6 0 3.145581 0.701608 -0.554870 4 1 0 4.093299 1.155621 -0.244724 5 1 0 2.894364 1.065844 -1.556952 6 1 0 2.362252 1.031737 0.127773 7 6 0 -0.096798 -0.433597 -1.376959 8 1 0 -0.509792 -0.713851 -2.346853 9 1 0 0.042503 0.648107 -1.359056 10 1 0 0.880954 -0.903562 -1.264742 11 8 0 -2.277951 -0.202020 -0.370825 12 1 0 -2.143478 0.752501 -0.542104 13 1 0 3.797032 -1.021780 -1.176357 14 8 0 -0.524219 -0.467458 1.016243 15 6 0 0.556817 -1.215613 1.539350 16 1 0 0.896322 -0.688706 2.431538 17 1 0 0.233488 -2.216629 1.836979 18 1 0 1.397244 -1.304733 0.842738 19 6 0 -1.342708 -2.349432 -0.303378 20 1 0 -1.871715 -2.588210 -1.225796 21 1 0 -0.423998 -2.934643 -0.276172 22 1 0 -1.970959 -2.629099 0.544101 23 8 0 -2.117656 2.518901 -0.433737 24 1 0 -1.813918 2.959768 -1.229258 25 1 0 -1.378190 2.596936 0.206239 26 8 0 -0.035964 2.200894 1.258663 27 1 0 -0.137442 2.390630 2.193012 28 1 0 -0.140416 1.227187 1.171133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.263645 0.000000 3 C 4.494741 1.411916 0.000000 4 H 5.533151 2.085684 1.095668 0.000000 5 H 4.581575 2.085896 1.095420 1.779733 0.000000 6 H 3.929825 2.028922 1.090225 1.775000 1.767089 7 C 1.526187 3.416079 3.532356 4.622173 3.350786 8 H 2.151495 4.137713 4.310043 5.394656 3.921674 9 H 2.159334 3.536382 3.206036 4.231814 2.889079 10 H 2.181491 2.443237 2.865140 3.949662 2.831566 11 O 1.385221 5.496762 5.501374 6.515514 5.455934 12 H 1.957820 5.533828 5.289319 6.256863 5.148587 13 H 4.944266 0.957487 1.944403 2.386795 2.306043 14 O 1.448830 4.023323 4.159632 5.054295 4.545223 15 C 2.455128 3.373144 3.842290 4.616533 4.500695 16 H 3.341962 3.726187 3.988830 4.559011 4.793607 17 H 2.823850 4.063115 4.766270 5.532060 5.419746 18 H 2.736213 2.321968 3.005893 3.808493 3.690462 19 C 1.519741 4.828307 5.432940 6.468308 5.584652 20 H 2.136860 5.451357 6.037077 7.110566 6.014754 21 H 2.173729 4.253894 5.103126 6.094032 5.353113 22 H 2.153308 5.608770 6.203251 7.191771 6.460525 23 O 3.540476 6.215535 5.569460 6.361621 5.337914 24 H 4.005730 6.250031 5.490967 6.254556 5.085494 25 H 3.500654 5.686036 4.963472 5.676086 4.869066 26 O 3.569398 4.689996 3.957144 4.517033 4.219342 27 H 4.180007 5.288192 4.602378 5.036564 5.000913 28 H 2.696562 4.202793 3.748746 4.464764 4.083916 6 7 8 9 10 6 H 0.000000 7 C 3.233937 0.000000 8 H 4.173666 1.090780 0.000000 9 H 2.781918 1.090784 1.770791 0.000000 10 H 2.806907 1.090623 1.772323 1.766231 0.000000 11 O 4.827240 2.413164 2.700564 2.661546 3.357072 12 H 4.563805 2.508528 2.841872 2.335984 3.523059 13 H 2.824232 3.943110 4.473658 4.113198 2.919812 14 O 3.371747 2.431306 3.372140 2.684716 2.714330 15 C 3.209786 3.089275 4.061034 3.484068 2.839960 16 H 3.227415 3.944111 4.981044 4.109097 3.702551 17 H 4.243218 3.690215 4.507245 4.296257 3.429873 18 H 2.627072 2.813910 3.762900 3.239877 2.206573 19 C 5.034375 2.524934 2.746756 3.466772 2.821247 20 H 5.732594 2.795627 2.573873 3.762410 3.227497 21 H 4.864004 2.752094 3.037598 3.771785 2.608728 22 H 5.687861 3.467445 3.763084 4.291400 3.792466 23 O 4.753580 3.700105 4.086065 3.003726 4.625525 24 H 4.795751 3.805948 4.055273 2.967646 4.710511 25 H 4.055479 3.651385 4.270094 2.875144 4.418258 26 O 2.897806 3.727029 4.660472 3.044628 4.104383 27 H 3.515718 4.552208 5.512424 3.960549 4.883123 28 H 2.718483 3.041855 4.034884 2.602047 3.393638 11 12 13 14 15 11 O 0.000000 12 H 0.979045 0.000000 13 H 6.182744 6.232176 0.000000 14 O 2.251663 2.557097 4.877293 0.000000 15 C 3.565397 3.936689 4.232214 1.414927 0.000000 16 H 4.262172 4.489990 4.641332 2.017411 1.090363 17 H 3.903892 4.486172 4.817334 2.075410 1.093232 18 H 4.024397 4.322813 3.148935 2.103130 1.095230 19 C 2.343205 3.212509 5.379748 2.439908 2.879130 20 H 2.567081 3.420765 5.881398 3.367502 3.927827 21 H 3.303533 4.077053 4.720856 2.787003 2.685738 22 H 2.611905 3.555956 6.230022 2.643609 3.062371 23 O 2.726364 1.769909 6.933358 3.682366 4.999247 24 H 3.308948 2.335127 6.880283 4.295517 5.542507 25 H 2.996119 2.132516 6.464488 3.282664 4.478501 26 O 3.668206 3.127654 5.568377 2.723465 3.478893 27 H 4.228105 3.766763 6.203006 3.114971 3.730182 28 H 2.998220 2.678202 5.106082 1.744454 2.566903 16 17 18 19 20 16 H 0.000000 17 H 1.768444 0.000000 18 H 1.776147 1.781684 0.000000 19 C 3.905257 2.661421 3.148383 0.000000 20 H 4.964497 3.735042 4.075811 1.089824 0.000000 21 H 3.757549 2.326638 2.688028 1.089605 1.765696 22 H 3.943202 2.588678 3.631518 1.091390 1.773148 23 O 5.251914 5.754065 5.348278 4.931349 5.174014 24 H 5.835939 6.355215 5.726316 5.409889 5.548279 25 H 4.573927 5.331719 4.830237 4.972678 5.401854 26 O 3.254932 4.463358 3.810052 4.985280 5.698950 27 H 3.256973 4.635858 4.223056 5.491158 6.283692 28 H 2.516763 3.527467 2.980413 4.051160 4.826999 21 22 23 24 25 21 H 0.000000 22 H 1.777440 0.000000 23 O 5.712657 5.242098 0.000000 24 H 6.130606 5.865568 0.958892 0.000000 25 H 5.633966 5.270386 0.981055 1.543423 0.000000 26 O 5.374015 5.252013 2.701627 3.150676 1.751005 27 H 5.876863 5.592707 3.292037 3.853105 2.351443 28 H 4.415422 4.314511 2.855452 3.400635 2.083103 26 27 28 26 O 0.000000 27 H 0.958804 0.000000 28 H 0.983197 1.548497 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873419 -1.055501 -0.229978 2 8 0 3.292162 -0.160264 -0.388584 3 6 0 2.995146 1.211290 -0.543919 4 1 0 3.836494 1.848309 -0.249253 5 1 0 2.714979 1.455896 -1.574268 6 1 0 2.144277 1.440382 0.098054 7 6 0 0.034621 -0.541692 -1.343850 8 1 0 -0.290854 -0.956498 -2.298733 9 1 0 -0.021657 0.546123 -1.401313 10 1 0 1.076397 -0.819379 -1.179381 11 8 0 -2.183701 -0.639014 -0.398897 12 1 0 -2.216067 0.310351 -0.635939 13 1 0 3.962591 -0.404692 -1.026990 14 8 0 -0.455641 -0.490309 1.036959 15 6 0 0.724240 -0.994683 1.633203 16 1 0 0.935962 -0.356290 2.491410 17 1 0 0.575142 -2.015132 1.995985 18 1 0 1.588770 -0.977926 0.961017 19 6 0 -0.883466 -2.573549 -0.158962 20 1 0 -1.331935 -2.965325 -1.071708 21 1 0 0.123471 -2.980697 -0.072087 22 1 0 -1.478409 -2.903855 0.694311 23 8 0 -2.508802 2.055783 -0.654716 24 1 0 -2.263382 2.489396 -1.473998 25 1 0 -1.815751 2.308622 -0.008016 26 8 0 -0.458517 2.232521 1.095680 27 1 0 -0.621767 2.463522 2.011809 28 1 0 -0.384997 1.252263 1.076589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0443546 0.7278078 0.5618217 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 646.3069147101 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 646.2876081107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.16D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.995147 0.032027 0.012935 -0.092141 Ang= 11.29 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12120300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1977 341. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1977. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1197 251. Error on total polarization charges = 0.01378 SCF Done: E(RwB97XD) = -577.599585211 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002701698 -0.003089190 0.000277825 2 8 0.002283446 -0.002734597 -0.001215421 3 6 0.000068883 0.005242633 -0.001017164 4 1 -0.001248512 -0.001012957 -0.000186788 5 1 0.000153409 -0.001009296 0.001174412 6 1 0.000538808 -0.000956570 0.000184724 7 6 -0.001063155 0.000444475 -0.000114196 8 1 0.000262876 0.000219332 0.000886846 9 1 -0.000184176 0.000430157 0.000199946 10 1 -0.001660010 0.000084254 0.000283873 11 8 -0.000019236 0.001884696 -0.002737553 12 1 -0.001665813 -0.002881231 0.002795828 13 1 -0.000292362 0.000270321 0.000876638 14 8 0.000846796 0.001446181 -0.002436324 15 6 0.002226376 -0.003749863 0.002267835 16 1 -0.000242713 -0.000061204 -0.001214221 17 1 0.000181445 0.000924120 0.000046280 18 1 -0.002713391 0.001587599 0.000376141 19 6 -0.001027584 -0.000715161 0.000109379 20 1 0.000596942 0.000191831 0.000677525 21 1 -0.000703222 0.000581173 -0.000071999 22 1 0.000601689 0.000181178 -0.000796960 23 8 0.003360290 0.002927861 -0.001015153 24 1 -0.000974618 -0.000236170 0.000793347 25 1 -0.002442818 -0.000485828 -0.001897521 26 8 0.001158108 -0.003037256 0.000712812 27 1 0.000075401 -0.000267602 -0.001379875 28 1 -0.000818556 0.003821114 0.002419766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005242633 RMS 0.001612001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003050588 RMS 0.000798587 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-03 DEPred=-2.54D-03 R= 4.53D-01 Trust test= 4.53D-01 RLast= 3.63D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00326 0.00466 0.00527 0.00687 Eigenvalues --- 0.00773 0.01349 0.01503 0.01581 0.01921 Eigenvalues --- 0.02266 0.02373 0.02912 0.03014 0.03525 Eigenvalues --- 0.03952 0.04392 0.04910 0.05100 0.05361 Eigenvalues --- 0.05579 0.05801 0.05870 0.06173 0.06393 Eigenvalues --- 0.06642 0.06677 0.06856 0.06997 0.07342 Eigenvalues --- 0.07776 0.08138 0.08347 0.09092 0.09727 Eigenvalues --- 0.10442 0.11215 0.11354 0.11593 0.11947 Eigenvalues --- 0.12800 0.13105 0.14339 0.15084 0.15666 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16867 0.17212 0.21000 0.21454 0.27221 Eigenvalues --- 0.28517 0.30154 0.31960 0.33024 0.33173 Eigenvalues --- 0.33378 0.33551 0.33731 0.33760 0.33791 Eigenvalues --- 0.33856 0.33887 0.33895 0.35640 0.42217 Eigenvalues --- 0.44104 0.47220 0.48061 0.49878 0.50332 Eigenvalues --- 0.54127 0.54764 0.55008 RFO step: Lambda=-2.02813507D-03 EMin= 2.66049837D-03 Quartic linear search produced a step of -0.28073. Iteration 1 RMS(Cart)= 0.07822270 RMS(Int)= 0.00596976 Iteration 2 RMS(Cart)= 0.01140065 RMS(Int)= 0.00065103 Iteration 3 RMS(Cart)= 0.00008796 RMS(Int)= 0.00064862 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00064862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88408 -0.00198 0.00123 -0.00939 -0.00825 2.87582 R2 2.61769 0.00145 -0.00229 0.01071 0.00803 2.62571 R3 2.73789 -0.00003 -0.00077 0.00243 0.00119 2.73908 R4 2.87190 -0.00013 0.00157 -0.00580 -0.00423 2.86767 R5 2.66814 0.00227 -0.00193 0.01056 0.00863 2.67677 R6 4.61705 0.00062 -0.00833 0.04555 0.03739 4.65444 R7 1.80939 -0.00089 0.00233 -0.00937 -0.00704 1.80234 R8 4.38788 0.00083 -0.00922 0.05087 0.04170 4.42959 R9 2.07051 -0.00155 0.00490 -0.02059 -0.01569 2.05482 R10 2.07004 -0.00145 0.00478 -0.01992 -0.01514 2.05490 R11 2.06023 -0.00056 0.00484 -0.01815 -0.01331 2.04692 R12 2.06127 -0.00094 0.00449 -0.01774 -0.01326 2.04802 R13 2.06128 0.00041 0.00437 -0.01437 -0.01000 2.05128 R14 2.06098 -0.00088 0.00434 -0.01686 -0.01243 2.04855 R15 1.85013 -0.00145 0.00189 -0.00861 -0.00729 1.84284 R16 3.34464 0.00183 -0.00614 0.04146 0.03475 3.37939 R17 2.67382 0.00145 -0.00148 0.00743 0.00582 2.67964 R18 3.29654 0.00082 -0.00719 0.03237 0.02566 3.32220 R19 2.06049 -0.00110 0.00450 -0.01812 -0.01362 2.04686 R20 2.06591 -0.00089 0.00468 -0.01832 -0.01364 2.05227 R21 2.06968 -0.00157 0.00387 -0.01704 -0.01308 2.05660 R22 2.05947 -0.00091 0.00441 -0.01740 -0.01298 2.04649 R23 2.05906 -0.00091 0.00454 -0.01785 -0.01331 2.04575 R24 2.06243 -0.00101 0.00441 -0.01764 -0.01323 2.04920 R25 1.81204 -0.00108 0.00235 -0.00971 -0.00736 1.80468 R26 1.85392 -0.00190 0.00158 -0.00851 -0.00665 1.84728 R27 3.30892 0.00126 -0.00655 0.03405 0.02795 3.33687 R28 1.81188 -0.00141 0.00241 -0.01036 -0.00795 1.80393 R29 1.85797 -0.00305 0.00088 -0.00782 -0.00642 1.85155 A1 1.95257 -0.00099 -0.00232 0.00193 0.00039 1.95295 A2 1.91274 -0.00058 -0.00213 0.00196 -0.00027 1.91246 A3 1.95447 0.00100 0.00202 -0.00284 -0.00127 1.95320 A4 1.83599 0.00043 0.00266 -0.00694 -0.00554 1.83045 A5 1.87525 -0.00013 0.00001 -0.00148 -0.00124 1.87401 A6 1.92913 0.00024 -0.00018 0.00725 0.00785 1.93698 A7 1.60648 -0.00076 -0.00056 0.00076 0.00005 1.60652 A8 1.89856 0.00058 -0.00087 0.00646 0.00559 1.90415 A9 1.82523 -0.00094 0.00053 -0.00838 -0.00792 1.81731 A10 1.92872 0.00009 -0.00078 0.00280 0.00195 1.93067 A11 0.96165 0.00032 0.00198 -0.00598 -0.00373 0.95792 A12 2.51718 0.00039 0.00053 0.00167 0.00232 2.51949 A13 1.95374 -0.00029 0.00122 -0.00558 -0.00438 1.94937 A14 1.95433 -0.00043 0.00182 -0.00764 -0.00584 1.94849 A15 1.87918 -0.00110 0.00207 -0.01280 -0.01077 1.86841 A16 1.89603 0.00060 -0.00184 0.01017 0.00833 1.90436 A17 1.89522 0.00046 -0.00129 0.00531 0.00398 1.89921 A18 1.88319 0.00080 -0.00220 0.01137 0.00915 1.89233 A19 1.91065 -0.00013 0.00100 -0.00375 -0.00273 1.90793 A20 1.92143 -0.00025 -0.00379 0.01322 0.00957 1.93100 A21 1.95255 0.00004 0.00144 -0.01029 -0.00927 1.94328 A22 1.89414 0.00011 -0.00046 0.00285 0.00236 1.89650 A23 1.89675 0.00002 0.00115 -0.00379 -0.00240 1.89435 A24 1.88720 0.00021 0.00063 0.00198 0.00263 1.88982 A25 2.57999 0.00002 -0.00052 0.00486 0.00387 2.58386 A26 1.93087 -0.00016 -0.00471 0.02219 0.01527 1.94614 A27 2.05996 0.00071 0.00410 -0.01311 -0.00820 2.05176 A28 2.00559 -0.00029 -0.00509 0.01066 0.00460 2.01019 A29 1.88887 -0.00006 -0.00598 0.01611 0.01057 1.89944 A30 1.85968 0.00004 0.00024 -0.00339 -0.00293 1.85675 A31 1.93783 0.00032 0.00326 -0.00540 -0.00204 1.93578 A32 1.97594 -0.00123 -0.00360 0.00057 -0.00358 1.97236 A33 1.88788 0.00007 -0.00069 0.00516 0.00444 1.89232 A34 1.89740 -0.00004 -0.00230 0.00491 0.00286 1.90027 A35 1.90244 0.00084 0.00292 -0.00136 0.00164 1.90409 A36 2.79692 -0.00011 -0.00391 0.00976 0.00591 2.80282 A37 1.89934 -0.00003 -0.00024 0.00062 0.00037 1.89972 A38 1.95074 -0.00021 0.00164 -0.00689 -0.00525 1.94548 A39 1.92032 0.00019 -0.00133 0.00576 0.00443 1.92475 A40 1.88887 0.00001 0.00011 -0.00099 -0.00088 1.88798 A41 1.89829 0.00003 -0.00053 0.00244 0.00191 1.90020 A42 1.90534 0.00002 0.00030 -0.00081 -0.00051 1.90484 A43 1.99619 0.00035 -0.00086 0.00829 0.00800 2.00419 A44 1.70149 -0.00055 0.00319 -0.01169 -0.01150 1.68999 A45 1.83990 0.00095 -0.00291 0.02003 0.01476 1.85466 A46 2.83007 0.00034 0.00031 -0.00104 -0.00227 2.82780 A47 2.04859 0.00010 0.00145 -0.00103 0.00109 2.04968 A48 1.65997 0.00045 -0.00358 0.01355 0.01038 1.67035 A49 1.84574 -0.00019 -0.00295 0.01245 0.00939 1.85513 A50 3.26668 -0.00197 -0.03957 -0.11619 -0.15784 3.10884 A51 3.24775 -0.00274 -0.04836 -0.07571 -0.12421 3.12354 A52 3.38307 -0.00269 -0.04335 -0.17325 -0.21427 3.16881 A53 3.09309 -0.00120 -0.01930 -0.05400 -0.07349 3.01960 D1 -1.09745 -0.00004 -0.00369 0.01400 0.00965 -1.08779 D2 0.98334 -0.00014 -0.00593 0.02325 0.01673 1.00007 D3 3.08217 -0.00001 -0.00677 0.02795 0.02038 3.10255 D4 -3.12683 0.00037 -0.00427 0.02017 0.01641 -3.11042 D5 -1.04604 0.00028 -0.00652 0.02942 0.02348 -1.02256 D6 1.05279 0.00040 -0.00735 0.03412 0.02714 1.07992 D7 1.00902 -0.00020 -0.00390 0.01145 0.00744 1.01646 D8 3.08981 -0.00030 -0.00615 0.02070 0.01451 3.10432 D9 -1.09455 -0.00017 -0.00698 0.02540 0.01816 -1.07639 D10 -0.78435 0.00039 0.00384 -0.03379 -0.03041 -0.81476 D11 1.29105 -0.00056 0.00166 -0.03463 -0.03390 1.25715 D12 -2.93626 -0.00014 0.00279 -0.03045 -0.02823 -2.96449 D13 -1.29541 -0.00133 -0.00294 -0.01678 -0.02001 -1.31542 D14 0.96711 -0.00099 -0.01326 0.00581 -0.00736 0.95975 D15 2.88592 -0.00011 -0.00059 -0.01612 -0.01717 2.86875 D16 -1.13475 0.00024 -0.01090 0.00647 -0.00451 -1.13927 D17 0.86684 -0.00030 -0.00197 -0.01409 -0.01644 0.85041 D18 3.12936 0.00004 -0.01229 0.00850 -0.00378 3.12558 D19 -1.14043 0.00038 -0.00186 0.01033 0.00823 -1.13220 D20 0.94465 0.00024 -0.00086 0.00525 0.00415 0.94880 D21 3.06448 0.00026 -0.00029 0.00357 0.00303 3.06751 D22 1.01032 -0.00031 -0.00348 0.00992 0.00705 1.01737 D23 3.09540 -0.00045 -0.00248 0.00484 0.00298 3.09838 D24 -1.06795 -0.00043 -0.00191 0.00315 0.00185 -1.06610 D25 3.00472 0.00026 -0.00041 0.00460 0.00382 3.00854 D26 -1.19339 0.00012 0.00059 -0.00048 -0.00026 -1.19364 D27 0.92644 0.00013 0.00116 -0.00216 -0.00138 0.92507 D28 3.13470 0.00001 0.00006 0.00102 0.00121 3.13591 D29 -1.01433 0.00027 -0.00010 0.00460 0.00460 -1.00973 D30 1.05297 0.00031 -0.00042 0.00600 0.00569 1.05866 D31 -1.18529 -0.00007 -0.00114 0.00547 0.00433 -1.18095 D32 0.94886 0.00019 -0.00131 0.00904 0.00773 0.95658 D33 3.01616 0.00023 -0.00162 0.01044 0.00882 3.02498 D34 2.18546 -0.00024 -0.00177 0.00584 0.00397 2.18943 D35 -1.96358 0.00002 -0.00193 0.00941 0.00736 -1.95622 D36 0.10373 0.00006 -0.00224 0.01082 0.00845 0.11218 D37 -0.37582 0.00047 0.00026 0.00283 0.00291 -0.37291 D38 -2.31197 0.00015 0.00157 -0.00499 -0.00352 -2.31549 D39 1.48105 -0.00019 0.00098 -0.00703 -0.00626 1.47479 D40 -0.19893 0.00008 0.00094 -0.00262 -0.00153 -0.20046 D41 -1.63280 0.00023 0.00133 -0.00764 -0.00615 -1.63895 D42 -2.96381 -0.00006 0.00029 -0.00193 -0.00164 -2.96544 D43 -1.73104 -0.00009 0.00581 -0.01656 -0.01082 -1.74185 D44 2.44050 0.00003 0.00285 -0.00279 -0.00003 2.44047 D45 0.38767 -0.00023 0.00241 -0.00521 -0.00298 0.38470 D46 1.29911 0.00011 -0.02406 -0.09459 -0.11630 1.18281 D47 -0.65141 -0.00043 -0.01562 -0.09029 -0.10460 -0.75601 D48 3.00968 -0.00015 0.00159 -0.00504 -0.00368 3.00600 D49 -1.22161 0.00013 0.00268 -0.00374 -0.00119 -1.22280 D50 0.92490 0.00058 0.00633 -0.00920 -0.00321 0.92170 D51 0.69432 -0.00033 0.01130 -0.02495 -0.01359 0.68073 D52 2.74621 -0.00005 0.01239 -0.02366 -0.01109 2.73511 D53 -1.39046 0.00040 0.01603 -0.02912 -0.01311 -1.40357 D54 0.56550 -0.00062 -0.00756 -0.07410 -0.08323 0.48227 D55 2.64262 -0.00006 -0.00113 -0.05997 -0.06132 2.58130 D56 2.93354 -0.00077 -0.02500 -0.09045 -0.11728 2.81626 D57 -1.27253 -0.00021 -0.01857 -0.07633 -0.09537 -1.36789 D58 1.13996 -0.00000 -0.00452 0.01985 0.01545 1.15541 D59 -0.92303 0.00073 -0.00115 0.02045 0.01941 -0.90363 D60 -2.97727 0.00019 -0.00065 0.01224 0.01151 -2.96576 D61 0.11741 0.00006 0.00077 0.01346 0.01412 0.13153 D62 -1.94044 -0.00039 0.00137 0.00308 0.00562 -1.93482 D63 -2.08543 -0.00018 0.00246 0.04546 0.04768 -2.03775 D64 -0.15360 -0.00011 -0.00266 0.06760 0.06511 -0.08848 Item Value Threshold Converged? Maximum Force 0.003051 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.370594 0.001800 NO RMS Displacement 0.084167 0.001200 NO Predicted change in Energy=-1.062470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081317 -0.860396 -0.236709 2 8 0 3.174331 -0.683474 -0.538563 3 6 0 3.127041 0.732220 -0.537322 4 1 0 4.077017 1.165792 -0.234132 5 1 0 2.851644 1.125114 -1.513152 6 1 0 2.366214 1.023993 0.176328 7 6 0 -0.148303 -0.380382 -1.338983 8 1 0 -0.575714 -0.628154 -2.303595 9 1 0 -0.013613 0.695354 -1.284746 10 1 0 0.826122 -0.849303 -1.263061 11 8 0 -2.317901 -0.229295 -0.293194 12 1 0 -2.222496 0.734639 -0.405970 13 1 0 3.761041 -0.975523 -1.231482 14 8 0 -0.535426 -0.494480 1.055203 15 6 0 0.559817 -1.251671 1.542894 16 1 0 0.907374 -0.746159 2.435578 17 1 0 0.246324 -2.254792 1.816579 18 1 0 1.381757 -1.316879 0.832562 19 6 0 -1.331282 -2.354996 -0.317365 20 1 0 -1.860365 -2.572059 -1.237009 21 1 0 -0.403159 -2.912230 -0.322198 22 1 0 -1.937065 -2.680543 0.521055 23 8 0 -1.987024 2.500027 -0.567113 24 1 0 -1.617809 2.780841 -1.401885 25 1 0 -1.269101 2.582110 0.091239 26 8 0 -0.011309 2.180209 1.263615 27 1 0 -0.140023 2.470665 2.163794 28 1 0 -0.179286 1.214926 1.259598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.270007 0.000000 3 C 4.509664 1.416484 0.000000 4 H 5.542008 2.080218 1.087366 0.000000 5 H 4.586909 2.079650 1.087407 1.771747 0.000000 6 H 3.950569 2.019794 1.083183 1.765058 1.760741 7 C 1.521820 3.431099 3.550834 4.632999 3.361032 8 H 2.140464 4.145026 4.322121 5.398965 3.930080 9 H 2.158409 3.552597 3.228577 4.249513 2.906296 10 H 2.166067 2.463023 2.884811 3.960760 2.839649 11 O 1.389468 5.516439 5.534573 6.545589 5.481506 12 H 1.968522 5.581610 5.351150 6.316588 5.208187 13 H 4.944821 0.953760 1.949410 2.383229 2.306300 14 O 1.449458 4.042043 4.177870 5.068878 4.548822 15 C 2.452224 3.389838 3.854058 4.623056 4.499000 16 H 3.333026 3.740126 3.993827 4.563940 4.782710 17 H 2.814776 4.072955 4.770913 5.529920 5.412815 18 H 2.723683 2.344037 3.020166 3.816532 3.691378 19 C 1.517503 4.810766 5.427331 6.453881 5.571170 20 H 2.130095 5.422430 6.023457 7.087299 5.995696 21 H 2.162690 4.220499 5.078445 6.058878 5.320927 22 H 2.149289 5.589047 6.197764 7.178704 6.446143 23 O 3.495986 6.064246 5.411071 6.218010 5.118406 24 H 3.860578 5.975902 5.240030 6.033495 4.767579 25 H 3.463187 5.550206 4.810743 5.540109 4.655904 26 O 3.555443 4.647239 3.897343 4.470648 4.125549 27 H 4.212412 5.313782 4.581695 5.023562 4.927526 28 H 2.712850 4.252535 3.793906 4.511070 4.108861 6 7 8 9 10 6 H 0.000000 7 C 3.254418 0.000000 8 H 4.187427 1.083765 0.000000 9 H 2.811818 1.085491 1.762295 0.000000 10 H 2.820099 1.084046 1.759762 1.758292 0.000000 11 O 4.871562 2.413225 2.689984 2.673554 3.348124 12 H 4.634550 2.532995 2.858335 2.377594 3.540840 13 H 2.815233 3.955846 4.480796 4.128278 2.937801 14 O 3.390826 2.427964 3.361698 2.676445 2.711837 15 C 3.210798 3.092862 4.058778 3.480701 2.847139 16 H 3.219606 3.936440 4.967216 4.094751 3.700969 17 H 4.234949 3.691438 4.505278 4.288257 3.434494 18 H 2.622876 2.816686 3.760520 3.237149 2.217880 19 C 5.033168 2.518381 2.738243 3.460739 2.795683 20 H 5.726525 2.782984 2.562557 3.753499 3.191517 21 H 4.838576 2.740266 3.028648 3.754052 2.579152 22 H 5.688641 3.456899 3.747562 4.284537 3.764534 23 O 4.656400 3.503347 3.846126 2.768789 4.429012 24 H 4.631383 3.486650 3.676994 2.633708 4.378357 25 H 3.956070 3.475354 4.064703 2.651308 4.242486 26 O 2.858609 3.653617 4.574980 2.949397 4.032781 27 H 3.510571 4.516413 5.454363 3.880739 4.868158 28 H 2.772995 3.049359 4.031184 2.602131 3.411113 11 12 13 14 15 11 O 0.000000 12 H 0.975187 0.000000 13 H 6.196029 6.277646 0.000000 14 O 2.250714 2.547934 4.890804 0.000000 15 C 3.563388 3.935069 4.245145 1.418005 0.000000 16 H 4.256260 4.479202 4.652242 2.012573 1.083154 17 H 3.889606 4.468948 4.824981 2.071117 1.086017 18 H 4.017168 4.328201 3.168248 2.097975 1.088306 19 C 2.343631 3.216824 5.354466 2.445169 2.873003 20 H 2.566840 3.428705 5.843729 3.365417 3.915171 21 H 3.296243 4.076354 4.681687 2.785721 2.676443 22 H 2.610872 3.550255 6.200556 2.651184 3.052908 23 O 2.762917 1.788298 6.749895 3.702178 5.001377 24 H 3.283327 2.354662 6.562875 4.235158 5.447470 25 H 3.025189 2.137598 6.301482 3.306496 4.488889 26 O 3.680996 3.125146 5.514960 2.733514 3.490270 27 H 4.250850 3.735528 6.214694 3.190205 3.838109 28 H 3.011746 2.679459 5.150701 1.758034 2.590488 16 17 18 19 20 16 H 0.000000 17 H 1.759580 0.000000 18 H 1.766471 1.771208 0.000000 19 C 3.895977 2.655673 3.124196 0.000000 20 H 4.947947 3.723331 4.045980 1.082954 0.000000 21 H 3.743620 2.329897 2.657921 1.082564 1.753865 22 H 3.936759 2.574264 3.601555 1.084390 1.763077 23 O 5.285018 5.768721 5.279824 4.905469 5.117701 24 H 5.791580 6.260279 5.548103 5.256909 5.360928 25 H 4.616313 5.354338 4.772706 4.954376 5.355305 26 O 3.283460 4.476760 3.788940 4.980955 5.679453 27 H 3.393946 4.753922 4.293423 5.555381 6.320926 28 H 2.531721 3.539819 3.004871 4.069183 4.837388 21 22 23 24 25 21 H 0.000000 22 H 1.765679 0.000000 23 O 5.644567 5.293856 0.000000 24 H 5.920486 5.798821 0.954998 0.000000 25 H 5.577505 5.322258 0.977537 1.546127 0.000000 26 O 5.348018 5.280800 2.712434 3.169620 1.765795 27 H 5.935062 5.697622 3.296987 3.872225 2.362778 28 H 4.425564 4.337039 2.873373 3.406601 2.102844 26 27 28 26 O 0.000000 27 H 0.954596 0.000000 28 H 0.979798 1.547900 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954634 -0.998946 -0.229248 2 8 0 3.252827 -0.304389 -0.447924 3 6 0 3.030989 1.093682 -0.499045 4 1 0 3.912138 1.651902 -0.191912 5 1 0 2.733969 1.416465 -1.494055 6 1 0 2.222115 1.312255 0.187419 7 6 0 -0.060451 -0.443725 -1.328385 8 1 0 -0.429407 -0.774804 -2.292131 9 1 0 -0.061106 0.641617 -1.310402 10 1 0 0.962203 -0.785037 -1.215060 11 8 0 -2.257881 -0.528754 -0.334541 12 1 0 -2.279465 0.435253 -0.480192 13 1 0 3.888483 -0.544194 -1.117321 14 8 0 -0.491029 -0.525042 1.059710 15 6 0 0.676660 -1.123446 1.597438 16 1 0 0.936381 -0.549106 2.478290 17 1 0 0.482664 -2.148059 1.900700 18 1 0 1.518086 -1.109629 0.907350 19 6 0 -1.015918 -2.514882 -0.260849 20 1 0 -1.490668 -2.826648 -1.182914 21 1 0 -0.026242 -2.952227 -0.225976 22 1 0 -1.597883 -2.885043 0.575930 23 8 0 -2.259887 2.209844 -0.700307 24 1 0 -1.907167 2.506349 -1.536784 25 1 0 -1.574512 2.402508 -0.030442 26 8 0 -0.306805 2.199519 1.181890 27 1 0 -0.493175 2.501620 2.068036 28 1 0 -0.354088 1.221249 1.209375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0360777 0.7394734 0.5700124 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.7486242469 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 647.7290813015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.11D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999461 -0.015590 -0.001981 0.028840 Ang= -3.76 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12048048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1997. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1660 1041. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1108 69. Error on total polarization charges = 0.01373 SCF Done: E(RwB97XD) = -577.599956495 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0045 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531317 0.002771774 0.002581168 2 8 -0.000295813 -0.000639147 0.001703411 3 6 -0.000050341 -0.003280224 -0.000439304 4 1 0.003167797 0.001405297 0.000920999 5 1 -0.001055245 0.001343436 -0.003000323 6 1 -0.002783517 0.001228805 0.002617471 7 6 -0.001573572 -0.000332546 0.001719056 8 1 -0.001507439 -0.000693060 -0.003434601 9 1 0.000080501 0.002849148 0.000797056 10 1 0.002821642 -0.001453959 0.000437145 11 8 -0.002929648 -0.001946228 -0.000231902 12 1 0.003197206 -0.001226892 -0.001663502 13 1 0.002145544 -0.000364981 -0.001999405 14 8 0.001272287 -0.000982149 -0.002308021 15 6 -0.002139824 -0.000024896 -0.000309373 16 1 0.001463447 0.001889152 0.002717906 17 1 -0.001052039 -0.003290818 0.001390643 18 1 0.000864484 0.001333522 -0.002386703 19 6 -0.000024147 0.002919292 0.000772862 20 1 -0.001821734 -0.000568901 -0.003144890 21 1 0.003316888 -0.002040059 -0.000082129 22 1 -0.002088585 -0.000879190 0.002737967 23 8 -0.001786998 0.000808408 0.002989116 24 1 0.000964702 0.000875494 -0.002093280 25 1 -0.000193267 0.000161845 -0.001101536 26 8 0.000688489 -0.002051741 -0.002409389 27 1 -0.000498563 0.000754649 0.002740259 28 1 0.000349059 0.001433966 0.000479299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434601 RMS 0.001839480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004011070 RMS 0.001202697 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.71D-04 DEPred=-1.06D-03 R= 3.49D-01 Trust test= 3.49D-01 RLast= 4.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00324 0.00466 0.00526 0.00708 Eigenvalues --- 0.00807 0.01341 0.01570 0.01683 0.02065 Eigenvalues --- 0.02157 0.02398 0.02976 0.02983 0.03534 Eigenvalues --- 0.03971 0.04508 0.04901 0.05045 0.05336 Eigenvalues --- 0.05595 0.05665 0.05807 0.05946 0.06229 Eigenvalues --- 0.06727 0.06781 0.06831 0.07022 0.07551 Eigenvalues --- 0.07855 0.08174 0.08450 0.09141 0.09991 Eigenvalues --- 0.10385 0.11150 0.11327 0.11554 0.11931 Eigenvalues --- 0.12795 0.13021 0.14273 0.15126 0.15730 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16836 0.17437 0.21213 0.21559 0.28058 Eigenvalues --- 0.30099 0.31926 0.32910 0.33130 0.33183 Eigenvalues --- 0.33493 0.33718 0.33759 0.33790 0.33833 Eigenvalues --- 0.33875 0.33887 0.35699 0.37331 0.42586 Eigenvalues --- 0.44249 0.46990 0.48165 0.49826 0.50162 Eigenvalues --- 0.54762 0.54904 0.56003 RFO step: Lambda=-3.53188684D-04 EMin= 3.04809356D-03 Quartic linear search produced a step of -0.39078. Iteration 1 RMS(Cart)= 0.03315757 RMS(Int)= 0.00108242 Iteration 2 RMS(Cart)= 0.00159413 RMS(Int)= 0.00023413 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00023413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87582 0.00053 0.00323 -0.00208 0.00117 2.87699 R2 2.62571 -0.00034 -0.00314 0.00180 -0.00114 2.62458 R3 2.73908 -0.00034 -0.00046 -0.00014 -0.00048 2.73860 R4 2.86767 0.00065 0.00165 0.00014 0.00179 2.86946 R5 2.67677 0.00073 -0.00337 0.00388 0.00050 2.67727 R6 4.65444 0.00014 -0.01461 0.02177 0.00713 4.66157 R7 1.80234 0.00289 0.00275 0.00091 0.00366 1.80601 R8 4.42959 0.00071 -0.01630 0.02817 0.01186 4.44144 R9 2.05482 0.00358 0.00613 0.00128 0.00741 2.06224 R10 2.05490 0.00345 0.00592 0.00125 0.00717 2.06207 R11 2.04692 0.00401 0.00520 0.00307 0.00827 2.05518 R12 2.04802 0.00381 0.00518 0.00249 0.00767 2.05569 R13 2.05128 0.00287 0.00391 0.00267 0.00658 2.05786 R14 2.04855 0.00335 0.00486 0.00207 0.00692 2.05547 R15 1.84284 0.00077 0.00285 -0.00147 0.00176 1.84459 R16 3.37939 0.00146 -0.01358 0.02426 0.01106 3.39045 R17 2.67964 0.00072 -0.00227 0.00286 0.00060 2.68024 R18 3.32220 0.00043 -0.01003 0.01322 0.00285 3.32505 R19 2.04686 0.00359 0.00532 0.00195 0.00728 2.05414 R20 2.05227 0.00369 0.00533 0.00232 0.00765 2.05992 R21 2.05660 0.00293 0.00511 0.00054 0.00563 2.06223 R22 2.04649 0.00368 0.00507 0.00235 0.00742 2.05391 R23 2.04575 0.00389 0.00520 0.00262 0.00782 2.05357 R24 2.04920 0.00355 0.00517 0.00204 0.00721 2.05641 R25 1.80468 0.00246 0.00288 0.00037 0.00324 1.80793 R26 1.84728 -0.00022 0.00260 -0.00249 0.00001 1.84729 R27 3.33687 0.00071 -0.01092 0.01702 0.00589 3.34276 R28 1.80393 0.00288 0.00311 0.00051 0.00361 1.80754 R29 1.85155 -0.00107 0.00251 -0.00381 -0.00166 1.84989 A1 1.95295 -0.00071 -0.00015 -0.00716 -0.00759 1.94536 A2 1.91246 -0.00040 0.00011 -0.00275 -0.00262 1.90985 A3 1.95320 0.00113 0.00049 0.00409 0.00471 1.95791 A4 1.83045 0.00118 0.00217 0.00566 0.00820 1.83865 A5 1.87401 -0.00068 0.00048 -0.00239 -0.00190 1.87211 A6 1.93698 -0.00055 -0.00307 0.00262 -0.00068 1.93630 A7 1.60652 -0.00072 -0.00002 -0.00266 -0.00267 1.60385 A8 1.90415 0.00010 -0.00218 0.00176 -0.00042 1.90372 A9 1.81731 -0.00085 0.00310 -0.00775 -0.00465 1.81266 A10 1.93067 0.00035 -0.00076 0.00139 0.00065 1.93132 A11 0.95792 -0.00006 0.00146 -0.00498 -0.00356 0.95436 A12 2.51949 0.00068 -0.00091 0.00412 0.00318 2.52267 A13 1.94937 -0.00008 0.00171 -0.00161 0.00011 1.94948 A14 1.94849 0.00014 0.00228 -0.00125 0.00104 1.94953 A15 1.86841 0.00020 0.00421 -0.00353 0.00070 1.86911 A16 1.90436 -0.00002 -0.00325 0.00301 -0.00024 1.90412 A17 1.89921 -0.00005 -0.00156 0.00098 -0.00056 1.89865 A18 1.89233 -0.00019 -0.00358 0.00245 -0.00111 1.89122 A19 1.90793 0.00017 0.00107 0.00133 0.00238 1.91031 A20 1.93100 -0.00087 -0.00374 -0.00312 -0.00688 1.92412 A21 1.94328 0.00043 0.00362 -0.00145 0.00227 1.94555 A22 1.89650 0.00023 -0.00092 0.00151 0.00060 1.89710 A23 1.89435 -0.00008 0.00094 0.00172 0.00260 1.89695 A24 1.88982 0.00013 -0.00103 0.00015 -0.00089 1.88893 A25 2.58386 -0.00040 -0.00151 -0.00060 -0.00202 2.58184 A26 1.94614 -0.00225 -0.00597 -0.00998 -0.01524 1.93090 A27 2.05176 0.00111 0.00320 0.00178 0.00493 2.05669 A28 2.01019 0.00003 -0.00180 0.00419 0.00231 2.01250 A29 1.89944 -0.00074 -0.00413 0.00423 0.00020 1.89964 A30 1.85675 0.00016 0.00115 -0.00136 -0.00026 1.85650 A31 1.93578 0.00036 0.00080 0.00353 0.00432 1.94011 A32 1.97236 -0.00078 0.00140 -0.00842 -0.00695 1.96541 A33 1.89232 -0.00009 -0.00173 0.00224 0.00051 1.89283 A34 1.90027 -0.00034 -0.00112 -0.00134 -0.00252 1.89774 A35 1.90409 0.00067 -0.00064 0.00545 0.00482 1.90891 A36 2.80282 -0.00013 -0.00231 0.00142 -0.00096 2.80187 A37 1.89972 -0.00025 -0.00015 -0.00100 -0.00115 1.89857 A38 1.94548 0.00018 0.00205 -0.00074 0.00131 1.94680 A39 1.92475 -0.00023 -0.00173 0.00060 -0.00114 1.92361 A40 1.88798 0.00005 0.00034 -0.00023 0.00012 1.88810 A41 1.90020 0.00013 -0.00075 0.00067 -0.00007 1.90013 A42 1.90484 0.00012 0.00020 0.00071 0.00091 1.90575 A43 2.00419 0.00003 -0.00312 0.00211 -0.00111 2.00308 A44 1.68999 -0.00028 0.00449 -0.00585 -0.00063 1.68936 A45 1.85466 -0.00041 -0.00577 0.00433 -0.00087 1.85379 A46 2.82780 -0.00006 0.00089 -0.00049 0.00035 2.82816 A47 2.04968 0.00001 -0.00043 -0.00183 -0.00224 2.04745 A48 1.67035 0.00022 -0.00406 0.00388 -0.00132 1.66903 A49 1.85513 -0.00036 -0.00367 -0.00003 -0.00337 1.85176 A50 3.10884 0.00244 0.06168 0.01573 0.07804 3.18689 A51 3.12354 0.00012 0.04854 -0.03879 0.01016 3.13370 A52 3.16881 0.00128 0.08373 -0.00019 0.08290 3.25171 A53 3.01960 0.00018 0.02872 -0.01816 0.00962 3.02922 D1 -1.08779 0.00062 -0.00377 0.00932 0.00571 -1.08209 D2 1.00007 0.00047 -0.00654 0.01010 0.00370 1.00377 D3 3.10255 0.00034 -0.00796 0.00722 -0.00055 3.10200 D4 -3.11042 -0.00016 -0.00641 0.00829 0.00173 -3.10869 D5 -1.02256 -0.00031 -0.00918 0.00908 -0.00028 -1.02283 D6 1.07992 -0.00045 -0.01061 0.00620 -0.00453 1.07540 D7 1.01646 0.00005 -0.00291 0.00408 0.00121 1.01767 D8 3.10432 -0.00010 -0.00567 0.00486 -0.00079 3.10353 D9 -1.07639 -0.00024 -0.00710 0.00198 -0.00504 -1.08143 D10 -0.81476 0.00053 0.01189 0.00140 0.01347 -0.80129 D11 1.25715 0.00039 0.01325 -0.00222 0.01128 1.26843 D12 -2.96449 0.00002 0.01103 0.00247 0.01369 -2.95080 D13 -1.31542 -0.00043 0.00782 -0.00922 -0.00133 -1.31675 D14 0.95975 -0.00037 0.00288 0.00377 0.00679 0.96654 D15 2.86875 -0.00006 0.00671 -0.00256 0.00434 2.87309 D16 -1.13927 0.00001 0.00176 0.01043 0.01246 -1.12680 D17 0.85041 0.00035 0.00642 -0.00414 0.00236 0.85277 D18 3.12558 0.00041 0.00148 0.00885 0.01048 3.13606 D19 -1.13220 0.00013 -0.00322 0.00713 0.00399 -1.12821 D20 0.94880 0.00015 -0.00162 0.00575 0.00420 0.95301 D21 3.06751 0.00026 -0.00118 0.00657 0.00546 3.07297 D22 1.01737 -0.00050 -0.00276 -0.00087 -0.00382 1.01355 D23 3.09838 -0.00048 -0.00116 -0.00225 -0.00361 3.09477 D24 -1.06610 -0.00037 -0.00072 -0.00143 -0.00236 -1.06846 D25 3.00854 0.00024 -0.00149 0.00587 0.00450 3.01304 D26 -1.19364 0.00026 0.00010 0.00449 0.00471 -1.18893 D27 0.92507 0.00037 0.00054 0.00530 0.00597 0.93103 D28 3.13591 -0.00002 -0.00047 0.00177 0.00128 3.13720 D29 -1.00973 -0.00001 -0.00180 0.00361 0.00180 -1.00793 D30 1.05866 -0.00004 -0.00222 0.00370 0.00147 1.06013 D31 -1.18095 0.00009 -0.00169 0.00255 0.00086 -1.18010 D32 0.95658 0.00010 -0.00302 0.00438 0.00137 0.95796 D33 3.02498 0.00007 -0.00345 0.00448 0.00104 3.02602 D34 2.18943 0.00012 -0.00155 0.00665 0.00510 2.19453 D35 -1.95622 0.00014 -0.00288 0.00849 0.00562 -1.95060 D36 0.11218 0.00011 -0.00330 0.00858 0.00529 0.11746 D37 -0.37291 0.00017 -0.00114 0.00758 0.00646 -0.36645 D38 -2.31549 0.00029 0.00138 0.00653 0.00792 -2.30757 D39 1.47479 -0.00035 0.00245 0.00075 0.00324 1.47803 D40 -0.20046 -0.00031 0.00060 -0.01786 -0.01728 -0.21774 D41 -1.63895 -0.00001 0.00240 -0.01850 -0.01611 -1.65506 D42 -2.96544 0.00011 0.00064 -0.00886 -0.00821 -2.97365 D43 -1.74185 0.00033 0.00423 -0.00618 -0.00196 -1.74382 D44 2.44047 -0.00010 0.00001 -0.00805 -0.00804 2.43243 D45 0.38470 -0.00040 0.00116 -0.01088 -0.00969 0.37501 D46 1.18281 0.00029 0.04545 0.01757 0.06247 1.24528 D47 -0.75601 0.00053 0.04088 0.01232 0.05271 -0.70329 D48 3.00600 -0.00008 0.00144 -0.00477 -0.00332 3.00268 D49 -1.22280 0.00010 0.00046 -0.00101 -0.00055 -1.22335 D50 0.92170 0.00068 0.00125 0.00263 0.00392 0.92562 D51 0.68073 -0.00042 0.00531 -0.01708 -0.01173 0.66899 D52 2.73511 -0.00024 0.00434 -0.01332 -0.00897 2.72615 D53 -1.40357 0.00034 0.00512 -0.00967 -0.00450 -1.40807 D54 0.48227 -0.00057 0.03253 0.00527 0.03861 0.52088 D55 2.58130 -0.00057 0.02396 0.01077 0.03488 2.61618 D56 2.81626 0.00040 0.04583 0.00494 0.05135 2.86761 D57 -1.36789 0.00040 0.03727 0.01044 0.04762 -1.32027 D58 1.15541 -0.00017 -0.00604 0.01944 0.01340 1.16881 D59 -0.90363 0.00033 -0.00758 0.02719 0.01959 -0.88403 D60 -2.96576 0.00025 -0.00450 0.02215 0.01768 -2.94808 D61 0.13153 -0.00036 -0.00552 -0.01399 -0.01937 0.11217 D62 -1.93482 -0.00016 -0.00219 -0.01523 -0.01767 -1.95249 D63 -2.03775 -0.00008 -0.01863 -0.02515 -0.04348 -2.08124 D64 -0.08848 -0.00037 -0.02544 -0.02344 -0.04890 -0.13739 Item Value Threshold Converged? Maximum Force 0.004011 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.173032 0.001800 NO RMS Displacement 0.033017 0.001200 NO Predicted change in Energy=-4.650471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074839 -0.865749 -0.248351 2 8 0 3.191930 -0.693038 -0.529857 3 6 0 3.137166 0.722624 -0.539091 4 1 0 4.087289 1.165114 -0.235148 5 1 0 2.861269 1.109321 -1.521467 6 1 0 2.369827 1.017474 0.172973 7 6 0 -0.133218 -0.399756 -1.350175 8 1 0 -0.557408 -0.651508 -2.319733 9 1 0 0.002716 0.679450 -1.298227 10 1 0 0.843713 -0.870246 -1.264407 11 8 0 -2.305561 -0.227041 -0.327878 12 1 0 -2.187083 0.732191 -0.464402 13 1 0 3.784133 -0.987201 -1.219872 14 8 0 -0.530659 -0.490613 1.041350 15 6 0 0.558283 -1.246385 1.545980 16 1 0 0.905782 -0.726816 2.435291 17 1 0 0.241599 -2.248946 1.833766 18 1 0 1.384279 -1.317420 0.836343 19 6 0 -1.337566 -2.359913 -0.312729 20 1 0 -1.862992 -2.583271 -1.237580 21 1 0 -0.411640 -2.928670 -0.302946 22 1 0 -1.956391 -2.669423 0.527184 23 8 0 -2.043499 2.519752 -0.519036 24 1 0 -1.709373 2.869981 -1.344263 25 1 0 -1.312966 2.596844 0.125917 26 8 0 -0.010301 2.186191 1.249963 27 1 0 -0.113037 2.461488 2.160219 28 1 0 -0.173962 1.221121 1.238142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.279532 0.000000 3 C 4.510925 1.416751 0.000000 4 H 5.547265 2.083567 1.091289 0.000000 5 H 4.584176 2.083536 1.091200 1.777879 0.000000 6 H 3.948388 2.023777 1.087557 1.771450 1.766658 7 C 1.522437 3.437374 3.551479 4.637325 3.357619 8 H 2.145753 4.154867 4.325367 5.405444 3.927480 9 H 2.156619 3.556010 3.225357 4.248499 2.899302 10 H 2.170998 2.466798 2.885004 3.965205 2.838186 11 O 1.388865 5.520901 5.528991 6.543334 5.468697 12 H 1.958871 5.565010 5.324781 6.293466 5.171602 13 H 4.956634 0.955697 1.950777 2.386220 2.310420 14 O 1.449203 4.045657 4.174048 5.069154 4.542356 15 C 2.455931 3.398734 3.856832 4.630511 4.501370 16 H 3.338278 3.744291 3.990851 4.564277 4.780299 17 H 2.825148 4.088034 4.779643 5.543063 5.422013 18 H 2.725405 2.350310 3.020962 3.823262 3.691861 19 C 1.518452 4.831351 5.438428 6.469999 5.579144 20 H 2.132989 5.442985 6.034766 7.103598 6.002872 21 H 2.167593 4.246794 5.097228 6.083094 5.338736 22 H 2.152168 5.615038 6.211863 7.197978 6.456448 23 O 3.531740 6.142626 5.483554 6.285077 5.201052 24 H 3.944532 6.114011 5.361752 6.143126 4.901234 25 H 3.490893 5.616712 4.874280 5.598479 4.727667 26 O 3.562657 4.659614 3.905034 4.476427 4.133569 27 H 4.218623 5.301920 4.568779 5.006107 4.922364 28 H 2.715928 4.256648 3.790860 4.509099 4.103726 6 7 8 9 10 6 H 0.000000 7 C 3.254805 0.000000 8 H 4.191395 1.087823 0.000000 9 H 2.807474 1.088974 1.768803 0.000000 10 H 2.821095 1.087709 1.767682 1.763513 0.000000 11 O 4.864044 2.407072 2.683970 2.662976 3.347943 12 H 4.610104 2.506843 2.830674 2.343771 3.520445 13 H 2.821170 3.963295 4.491254 4.133157 2.943083 14 O 3.382488 2.426027 3.365038 2.669674 2.711003 15 C 3.208099 3.095588 4.067232 3.479513 2.849776 16 H 3.209993 3.939066 4.975625 4.090510 3.702997 17 H 4.237581 3.701010 4.521258 4.294410 3.444130 18 H 2.619751 2.815273 3.764891 3.233048 2.214797 19 C 5.038592 2.523680 2.748701 3.464865 2.807628 20 H 5.733392 2.787926 2.570469 3.758975 3.203346 21 H 4.851300 2.751293 3.045348 3.765742 2.595655 22 H 5.695159 3.464076 3.759530 4.287794 3.779870 23 O 4.713085 3.586572 3.938003 2.860218 4.514827 24 H 4.730081 3.629805 3.831377 2.780610 4.529230 25 H 4.007442 3.542636 4.135682 2.726830 4.313349 26 O 2.861961 3.669189 4.592885 2.960356 4.048852 27 H 3.492698 4.528795 5.473406 3.892288 4.872770 28 H 2.765306 3.054224 4.038841 2.599575 3.416464 11 12 13 14 15 11 O 0.000000 12 H 0.976116 0.000000 13 H 6.201441 6.259590 0.000000 14 O 2.257106 2.550741 4.896648 0.000000 15 C 3.570995 3.936170 4.257138 1.418322 0.000000 16 H 4.265864 4.483607 4.659713 2.015497 1.087006 17 H 3.904975 4.479649 4.844199 2.077509 1.090064 18 H 4.019857 4.318272 3.177478 2.095860 1.091284 19 C 2.342304 3.210264 5.379503 2.445181 2.879060 20 H 2.564224 3.419814 5.868371 3.368657 3.924034 21 H 3.299448 4.071876 4.713233 2.786651 2.681298 22 H 2.611183 3.550696 6.231829 2.654108 3.063750 23 O 2.765879 1.794150 6.837485 3.712921 5.021688 24 H 3.313611 2.360615 6.713564 4.286502 5.517267 25 H 3.027458 2.142309 6.374712 3.313972 4.504282 26 O 3.685307 3.129144 5.528855 2.734880 3.491918 27 H 4.269189 3.765736 6.205353 3.184521 3.817890 28 H 3.015510 2.681485 5.156068 1.759543 2.592206 16 17 18 19 20 16 H 0.000000 17 H 1.766310 0.000000 18 H 1.770426 1.779975 0.000000 19 C 3.905282 2.667118 3.132985 0.000000 20 H 4.960093 3.738214 4.055651 1.086881 0.000000 21 H 3.752560 2.335441 2.668226 1.086701 1.760473 22 H 3.950523 2.591355 3.617121 1.088208 1.769333 23 O 5.288337 5.787732 5.320771 4.934778 5.156523 24 H 5.836181 6.333212 5.644471 5.343603 5.456458 25 H 4.615492 5.367970 4.806381 4.976189 5.384723 26 O 3.275641 4.480483 3.793577 4.987053 5.689297 27 H 3.358414 4.735032 4.274898 5.555254 6.329058 28 H 2.528532 3.545254 3.005619 4.072220 4.843079 21 22 23 24 25 21 H 0.000000 22 H 1.772733 0.000000 23 O 5.691658 5.294308 0.000000 24 H 6.032645 5.852207 0.956713 0.000000 25 H 5.614946 5.320580 0.977541 1.546988 0.000000 26 O 5.360448 5.280782 2.715606 3.175598 1.768912 27 H 5.933814 5.691309 3.302799 3.872537 2.365699 28 H 4.433081 4.338069 2.875636 3.427103 2.104040 26 27 28 26 O 0.000000 27 H 0.956508 0.000000 28 H 0.978920 1.546754 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926656 -1.024876 -0.228429 2 8 0 3.276682 -0.248755 -0.438157 3 6 0 3.019277 1.142409 -0.512917 4 1 0 3.888054 1.730200 -0.211850 5 1 0 2.715285 1.443098 -1.516856 6 1 0 2.199992 1.353072 0.170583 7 6 0 -0.034566 -0.474711 -1.332653 8 1 0 -0.393829 -0.826084 -2.297446 9 1 0 -0.056486 0.614030 -1.327427 10 1 0 0.997391 -0.794840 -1.207387 11 8 0 -2.234021 -0.574906 -0.359845 12 1 0 -2.251261 0.384711 -0.537720 13 1 0 3.922056 -0.483143 -1.102921 14 8 0 -0.474413 -0.520589 1.052727 15 6 0 0.698899 -1.088766 1.611431 16 1 0 0.945805 -0.487138 2.482443 17 1 0 0.522504 -2.113479 1.938675 18 1 0 1.543989 -1.069584 0.921245 19 6 0 -0.970226 -2.542702 -0.229514 20 1 0 -1.434838 -2.878756 -1.152831 21 1 0 0.027293 -2.970578 -0.176610 22 1 0 -1.558922 -2.902580 0.611985 23 8 0 -2.364754 2.170294 -0.671089 24 1 0 -2.063931 2.529858 -1.505067 25 1 0 -1.669218 2.379557 -0.016852 26 8 0 -0.349536 2.209750 1.148761 27 1 0 -0.513466 2.505647 2.043456 28 1 0 -0.372452 1.231532 1.177896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0347044 0.7332704 0.5642705 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 646.3160233914 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 646.2966234210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.14D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999936 0.004006 -0.000508 -0.010603 Ang= 1.30 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12216972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1995. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2016 1129. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1995. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1869 487. Error on total polarization charges = 0.01376 SCF Done: E(RwB97XD) = -577.600478759 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000453271 0.000223269 0.001030666 2 8 0.000763209 -0.000698072 0.000290669 3 6 -0.000415351 -0.001044269 0.000007781 4 1 0.000908704 0.000414664 0.000190016 5 1 -0.000379727 0.000376181 -0.000807001 6 1 -0.000723979 0.000370790 0.000718578 7 6 -0.000270960 -0.000132700 0.000329914 8 1 -0.000333642 -0.000176956 -0.000922417 9 1 -0.000120317 0.001075807 0.000325202 10 1 0.000599740 -0.000429556 0.000106668 11 8 -0.000703330 0.000336114 0.000172578 12 1 0.000307366 -0.001336098 0.000035936 13 1 0.000902183 0.000273788 -0.000553775 14 8 -0.000170777 -0.000545436 -0.001446662 15 6 -0.000673333 -0.000310615 -0.000050678 16 1 0.000460511 0.000617071 0.000695438 17 1 -0.000416610 -0.000757520 0.000394612 18 1 -0.000354527 0.000633341 -0.000802665 19 6 0.000150493 0.000874295 0.000287377 20 1 -0.000488315 -0.000183503 -0.000871686 21 1 0.000911414 -0.000648082 0.000042670 22 1 -0.000587643 -0.000190335 0.000770604 23 8 -0.000504081 0.000550051 0.000901120 24 1 0.000446556 0.000416991 -0.000469914 25 1 -0.000235725 0.000177920 -0.001220292 26 8 0.000364263 -0.000875973 -0.000478559 27 1 -0.000173538 0.000292063 0.000867708 28 1 0.000284147 0.000696771 0.000456110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446662 RMS 0.000599473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115851 RMS 0.000393984 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.22D-04 DEPred=-4.65D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D-01 5.8000D-01 Trust test= 1.12D+00 RLast= 1.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00337 0.00464 0.00526 0.00693 Eigenvalues --- 0.00808 0.01308 0.01550 0.01678 0.01952 Eigenvalues --- 0.02150 0.02479 0.02935 0.02987 0.03511 Eigenvalues --- 0.03964 0.04438 0.04868 0.05061 0.05354 Eigenvalues --- 0.05561 0.05595 0.05724 0.05884 0.06219 Eigenvalues --- 0.06719 0.06777 0.06840 0.07010 0.07515 Eigenvalues --- 0.07841 0.08181 0.08436 0.09152 0.09943 Eigenvalues --- 0.10519 0.11185 0.11316 0.11517 0.11903 Eigenvalues --- 0.12795 0.13019 0.14166 0.15132 0.15835 Eigenvalues --- 0.15996 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16733 0.17072 0.21144 0.21593 0.28095 Eigenvalues --- 0.30095 0.31925 0.32140 0.33109 0.33180 Eigenvalues --- 0.33487 0.33688 0.33755 0.33773 0.33820 Eigenvalues --- 0.33837 0.33887 0.33940 0.36198 0.42073 Eigenvalues --- 0.43736 0.46824 0.48230 0.49714 0.50154 Eigenvalues --- 0.54526 0.54763 0.55039 RFO step: Lambda=-1.78100134D-04 EMin= 3.16109678D-03 Quartic linear search produced a step of 0.19072. Iteration 1 RMS(Cart)= 0.01050236 RMS(Int)= 0.00008684 Iteration 2 RMS(Cart)= 0.00007844 RMS(Int)= 0.00003983 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87699 0.00032 0.00022 0.00084 0.00105 2.87804 R2 2.62458 0.00035 -0.00022 0.00222 0.00199 2.62657 R3 2.73860 -0.00105 -0.00009 -0.00366 -0.00378 2.73482 R4 2.86946 0.00014 0.00034 -0.00020 0.00014 2.86960 R5 2.67727 0.00014 0.00010 0.00175 0.00185 2.67912 R6 4.66157 0.00018 0.00136 0.02515 0.02652 4.68809 R7 1.80601 0.00088 0.00070 0.00094 0.00164 1.80765 R8 4.44144 0.00062 0.00226 0.03363 0.03590 4.47734 R9 2.06224 0.00101 0.00141 0.00151 0.00293 2.06516 R10 2.06207 0.00096 0.00137 0.00136 0.00273 2.06479 R11 2.05518 0.00108 0.00158 0.00192 0.00349 2.05868 R12 2.05569 0.00099 0.00146 0.00169 0.00315 2.05884 R13 2.05786 0.00107 0.00126 0.00217 0.00342 2.06129 R14 2.05547 0.00098 0.00132 0.00215 0.00347 2.05894 R15 1.84459 -0.00033 0.00033 -0.00195 -0.00160 1.84299 R16 3.39045 0.00095 0.00211 0.02361 0.02573 3.41618 R17 2.68024 -0.00005 0.00011 0.00050 0.00060 2.68084 R18 3.32505 0.00037 0.00054 0.01252 0.01305 3.33810 R19 2.05414 0.00101 0.00139 0.00171 0.00310 2.05724 R20 2.05992 0.00092 0.00146 0.00133 0.00279 2.06271 R21 2.06223 0.00090 0.00107 0.00117 0.00226 2.06448 R22 2.05391 0.00102 0.00142 0.00180 0.00321 2.05712 R23 2.05357 0.00112 0.00149 0.00214 0.00364 2.05720 R24 2.05641 0.00098 0.00138 0.00166 0.00304 2.05946 R25 1.80793 0.00071 0.00062 0.00050 0.00112 1.80904 R26 1.84729 -0.00037 0.00000 -0.00195 -0.00193 1.84535 R27 3.34276 0.00064 0.00112 0.01843 0.01957 3.36232 R28 1.80754 0.00093 0.00069 0.00100 0.00169 1.80923 R29 1.84989 -0.00039 -0.00032 -0.00195 -0.00229 1.84761 A1 1.94536 -0.00023 -0.00145 -0.00104 -0.00246 1.94290 A2 1.90985 -0.00014 -0.00050 -0.00106 -0.00155 1.90830 A3 1.95791 0.00049 0.00090 0.00357 0.00444 1.96235 A4 1.83865 0.00021 0.00156 -0.00037 0.00112 1.83977 A5 1.87211 -0.00011 -0.00036 -0.00015 -0.00048 1.87163 A6 1.93630 -0.00023 -0.00013 -0.00121 -0.00131 1.93499 A7 1.60385 -0.00065 -0.00051 -0.00623 -0.00680 1.59704 A8 1.90372 0.00008 -0.00008 -0.00081 -0.00090 1.90282 A9 1.81266 -0.00077 -0.00089 -0.01031 -0.01122 1.80144 A10 1.93132 0.00040 0.00012 0.00212 0.00227 1.93359 A11 0.95436 -0.00019 -0.00068 -0.00740 -0.00804 0.94632 A12 2.52267 0.00061 0.00061 0.00727 0.00780 2.53047 A13 1.94948 -0.00001 0.00002 -0.00076 -0.00074 1.94874 A14 1.94953 0.00004 0.00020 -0.00079 -0.00059 1.94894 A15 1.86911 0.00010 0.00013 -0.00063 -0.00050 1.86861 A16 1.90412 -0.00001 -0.00005 0.00115 0.00110 1.90522 A17 1.89865 -0.00003 -0.00011 0.00070 0.00059 1.89924 A18 1.89122 -0.00009 -0.00021 0.00037 0.00015 1.89138 A19 1.91031 0.00018 0.00045 0.00139 0.00185 1.91215 A20 1.92412 -0.00054 -0.00131 -0.00385 -0.00514 1.91898 A21 1.94555 0.00023 0.00043 0.00077 0.00115 1.94670 A22 1.89710 0.00010 0.00011 0.00074 0.00085 1.89795 A23 1.89695 -0.00015 0.00050 0.00008 0.00059 1.89755 A24 1.88893 0.00018 -0.00017 0.00091 0.00075 1.88968 A25 2.58184 -0.00014 -0.00038 -0.00016 -0.00055 2.58129 A26 1.93090 -0.00046 -0.00291 -0.00438 -0.00739 1.92352 A27 2.05669 0.00023 0.00094 -0.00237 -0.00143 2.05526 A28 2.01250 0.00015 0.00044 0.00519 0.00556 2.01806 A29 1.89964 -0.00029 0.00004 0.00205 0.00213 1.90177 A30 1.85650 0.00003 -0.00005 -0.00060 -0.00065 1.85585 A31 1.94011 -0.00007 0.00082 0.00024 0.00108 1.94119 A32 1.96541 -0.00012 -0.00133 -0.00495 -0.00633 1.95908 A33 1.89283 0.00004 0.00010 0.00204 0.00214 1.89496 A34 1.89774 -0.00023 -0.00048 -0.00134 -0.00183 1.89591 A35 1.90891 0.00035 0.00092 0.00462 0.00557 1.91447 A36 2.80187 -0.00024 -0.00018 -0.00048 -0.00071 2.80116 A37 1.89857 -0.00004 -0.00022 -0.00025 -0.00047 1.89810 A38 1.94680 0.00015 0.00025 0.00053 0.00078 1.94758 A39 1.92361 -0.00015 -0.00022 -0.00074 -0.00095 1.92266 A40 1.88810 -0.00002 0.00002 0.00020 0.00022 1.88832 A41 1.90013 0.00005 -0.00001 0.00031 0.00029 1.90042 A42 1.90575 0.00001 0.00017 -0.00003 0.00014 1.90589 A43 2.00308 0.00016 -0.00021 0.00211 0.00194 2.00502 A44 1.68936 -0.00016 -0.00012 -0.00369 -0.00392 1.68544 A45 1.85379 -0.00017 -0.00017 -0.00045 -0.00074 1.85305 A46 2.82816 -0.00003 0.00007 0.00001 -0.00004 2.82812 A47 2.04745 -0.00002 -0.00043 -0.00078 -0.00112 2.04632 A48 1.66903 0.00012 -0.00025 0.00452 0.00415 1.67318 A49 1.85176 -0.00000 -0.00064 0.00227 0.00167 1.85343 A50 3.18689 0.00017 0.01488 -0.01187 0.00294 3.18983 A51 3.13370 -0.00029 0.00194 -0.00887 -0.00691 3.12678 A52 3.25171 -0.00013 0.01581 -0.01648 -0.00061 3.25109 A53 3.02922 -0.00028 0.00184 -0.01033 -0.00864 3.02058 D1 -1.08209 0.00009 0.00109 0.00546 0.00651 -1.07558 D2 1.00377 -0.00002 0.00071 0.00487 0.00555 1.00932 D3 3.10200 0.00001 -0.00010 0.00394 0.00380 3.10580 D4 -3.10869 0.00006 0.00033 0.00717 0.00752 -3.10117 D5 -1.02283 -0.00005 -0.00005 0.00658 0.00655 -1.01628 D6 1.07540 -0.00003 -0.00086 0.00566 0.00481 1.08021 D7 1.01767 0.00012 0.00023 0.00701 0.00724 1.02491 D8 3.10353 0.00002 -0.00015 0.00642 0.00628 3.10980 D9 -1.08143 0.00004 -0.00096 0.00550 0.00453 -1.07690 D10 -0.80129 0.00030 0.00257 0.00771 0.01029 -0.79100 D11 1.26843 0.00014 0.00215 0.00567 0.00781 1.27624 D12 -2.95080 -0.00008 0.00261 0.00402 0.00663 -2.94417 D13 -1.31675 -0.00029 -0.00025 -0.00685 -0.00710 -1.32385 D14 0.96654 -0.00032 0.00130 -0.00046 0.00087 0.96741 D15 2.87309 -0.00007 0.00083 -0.00486 -0.00402 2.86907 D16 -1.12680 -0.00010 0.00238 0.00153 0.00394 -1.12286 D17 0.85277 0.00007 0.00045 -0.00389 -0.00344 0.84932 D18 3.13606 0.00004 0.00200 0.00250 0.00453 3.14058 D19 -1.12821 -0.00000 0.00076 0.00467 0.00543 -1.12279 D20 0.95301 0.00004 0.00080 0.00508 0.00588 0.95888 D21 3.07297 0.00005 0.00104 0.00490 0.00593 3.07890 D22 1.01355 -0.00006 -0.00073 0.00552 0.00482 1.01837 D23 3.09477 -0.00001 -0.00069 0.00593 0.00527 3.10004 D24 -1.06846 -0.00001 -0.00045 0.00574 0.00532 -1.06313 D25 3.01304 0.00000 0.00086 0.00437 0.00521 3.01825 D26 -1.18893 0.00005 0.00090 0.00478 0.00566 -1.18327 D27 0.93103 0.00005 0.00114 0.00459 0.00571 0.93674 D28 3.13720 -0.00009 0.00024 0.00341 0.00367 3.14087 D29 -1.00793 -0.00008 0.00034 0.00378 0.00414 -1.00380 D30 1.06013 -0.00011 0.00028 0.00339 0.00368 1.06381 D31 -1.18010 0.00010 0.00016 0.00311 0.00332 -1.17678 D32 0.95796 0.00011 0.00026 0.00348 0.00379 0.96175 D33 3.02602 0.00008 0.00020 0.00309 0.00333 3.02935 D34 2.19453 0.00019 0.00097 0.01142 0.01233 2.20686 D35 -1.95060 0.00019 0.00107 0.01179 0.01280 -1.93780 D36 0.11746 0.00016 0.00101 0.01140 0.01234 0.12981 D37 -0.36645 0.00022 0.00123 0.00609 0.00728 -0.35917 D38 -2.30757 0.00033 0.00151 0.00919 0.01069 -2.29688 D39 1.47803 -0.00023 0.00062 -0.00092 -0.00031 1.47772 D40 -0.21774 -0.00033 -0.00330 -0.02554 -0.02884 -0.24659 D41 -1.65506 -0.00000 -0.00307 -0.02277 -0.02589 -1.68095 D42 -2.97365 0.00016 -0.00157 -0.00707 -0.00855 -2.98220 D43 -1.74382 0.00031 -0.00037 -0.00247 -0.00287 -1.74668 D44 2.43243 0.00004 -0.00153 -0.00474 -0.00628 2.42615 D45 0.37501 -0.00009 -0.00185 -0.00617 -0.00804 0.36697 D46 1.24528 -0.00025 0.01191 -0.02487 -0.01284 1.23244 D47 -0.70329 -0.00004 0.01005 -0.02079 -0.01063 -0.71392 D48 3.00268 0.00000 -0.00063 -0.00299 -0.00364 2.99904 D49 -1.22335 0.00002 -0.00010 -0.00077 -0.00088 -1.22423 D50 0.92562 0.00033 0.00075 0.00183 0.00256 0.92818 D51 0.66899 -0.00015 -0.00224 -0.01060 -0.01282 0.65617 D52 2.72615 -0.00013 -0.00171 -0.00838 -0.01006 2.71609 D53 -1.40807 0.00018 -0.00086 -0.00578 -0.00662 -1.41469 D54 0.52088 -0.00016 0.00736 -0.02201 -0.01470 0.50618 D55 2.61618 -0.00011 0.00665 -0.02021 -0.01360 2.60258 D56 2.86761 -0.00005 0.00979 -0.02140 -0.01164 2.85596 D57 -1.32027 -0.00000 0.00908 -0.01960 -0.01055 -1.33082 D58 1.16881 -0.00002 0.00256 0.02259 0.02517 1.19398 D59 -0.88403 0.00017 0.00374 0.02717 0.03091 -0.85312 D60 -2.94808 0.00006 0.00337 0.02283 0.02620 -2.92188 D61 0.11217 -0.00008 -0.00369 -0.00841 -0.01206 0.10011 D62 -1.95249 -0.00013 -0.00337 -0.00910 -0.01240 -1.96489 D63 -2.08124 -0.00001 -0.00829 0.02009 0.01182 -2.06941 D64 -0.13739 0.00005 -0.00933 0.02518 0.01589 -0.12149 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.035509 0.001800 NO RMS Displacement 0.010496 0.001200 NO Predicted change in Energy=-1.039103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077006 -0.868935 -0.245051 2 8 0 3.205977 -0.691459 -0.540040 3 6 0 3.138128 0.724642 -0.537903 4 1 0 4.088508 1.173457 -0.238506 5 1 0 2.849050 1.116131 -1.516186 6 1 0 2.373148 1.006936 0.184535 7 6 0 -0.138040 -0.397376 -1.347543 8 1 0 -0.565491 -0.640977 -2.319621 9 1 0 -0.003316 0.683233 -1.284723 10 1 0 0.840980 -0.868858 -1.267945 11 8 0 -2.309219 -0.230663 -0.323407 12 1 0 -2.184631 0.725886 -0.467089 13 1 0 3.797637 -0.974217 -1.236463 14 8 0 -0.531149 -0.494624 1.041933 15 6 0 0.555953 -1.254749 1.544888 16 1 0 0.909551 -0.733048 2.432550 17 1 0 0.236325 -2.257302 1.835039 18 1 0 1.378741 -1.323331 0.829469 19 6 0 -1.339558 -2.363296 -0.307294 20 1 0 -1.862908 -2.588337 -1.234911 21 1 0 -0.412495 -2.933784 -0.293061 22 1 0 -1.962370 -2.670528 0.532596 23 8 0 -2.033096 2.525956 -0.536350 24 1 0 -1.690583 2.869837 -1.361495 25 1 0 -1.307063 2.601981 0.112252 26 8 0 -0.011316 2.186812 1.258751 27 1 0 -0.122477 2.469099 2.166813 28 1 0 -0.175793 1.223069 1.250728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.296796 0.000000 3 C 4.515817 1.417727 0.000000 4 H 5.554632 2.085112 1.092838 0.000000 5 H 4.579321 2.085099 1.092642 1.781014 0.000000 6 H 3.950569 2.025626 1.089405 1.774586 1.769424 7 C 1.522994 3.452680 3.556364 4.643403 3.352888 8 H 2.148826 4.170543 4.330846 5.411369 3.923267 9 H 2.154751 3.569859 3.229261 4.251813 2.894299 10 H 2.173702 2.480832 2.889480 3.972057 2.834458 11 O 1.389921 5.538651 5.534637 6.550547 5.462995 12 H 1.954376 5.574302 5.323230 6.293238 5.156631 13 H 4.975553 0.956566 1.951681 2.386006 2.312491 14 O 1.447203 4.062942 4.176852 5.075752 4.534783 15 C 2.453424 3.418603 3.863112 4.642803 4.499949 16 H 3.336827 3.756540 3.989362 4.568924 4.772173 17 H 2.824743 4.112384 4.789917 5.559587 5.425596 18 H 2.718779 2.369305 3.026441 3.836320 3.689835 19 C 1.518527 4.848825 5.444100 6.478986 5.577838 20 H 2.133966 5.456610 6.039206 7.110785 6.000396 21 H 2.169674 4.264079 5.104014 6.093557 5.341866 22 H 2.152752 5.637293 6.219986 7.209989 6.456474 23 O 3.538961 6.148143 5.475974 6.276305 5.175233 24 H 3.949852 6.110148 5.347580 6.126720 4.869053 25 H 3.496834 5.624923 4.868966 5.592486 4.704555 26 O 3.568571 4.676651 3.909592 4.480762 4.126540 27 H 4.227373 5.328676 4.581502 5.019626 4.921888 28 H 2.725072 4.278858 3.798644 4.517138 4.100844 6 7 8 9 10 6 H 0.000000 7 C 3.259666 0.000000 8 H 4.197858 1.089491 0.000000 9 H 2.812665 1.090786 1.772170 0.000000 10 H 2.824153 1.089546 1.770907 1.766947 0.000000 11 O 4.869724 2.406380 2.682128 2.660173 3.350104 12 H 4.612694 2.495085 2.814569 2.329910 3.512677 13 H 2.823716 3.979277 4.507901 4.146892 2.958702 14 O 3.380053 2.423549 3.364914 2.660692 2.712624 15 C 3.204368 3.095621 4.070477 3.474946 2.853451 16 H 3.197379 3.936905 4.976680 4.081334 3.703620 17 H 4.236204 3.705172 4.529527 4.293843 3.452809 18 H 2.614369 2.810231 3.763298 3.225862 2.212437 19 C 5.038308 2.527964 2.759533 3.467312 2.812640 20 H 5.734543 2.790728 2.579166 3.763474 3.204483 21 H 4.849452 2.760548 3.063873 3.772749 2.604903 22 H 5.695753 3.468475 3.769017 4.288152 3.787708 23 O 4.716151 3.577030 3.919614 2.841777 4.507805 24 H 4.730170 3.617356 3.809153 2.762969 4.516126 25 H 4.011651 3.534652 4.120766 2.707931 4.308800 26 O 2.869096 3.672446 4.594371 2.954670 4.055579 27 H 3.506492 4.535154 5.476944 3.888010 4.885465 28 H 2.771385 3.062397 4.046470 2.598015 3.428366 11 12 13 14 15 11 O 0.000000 12 H 0.975270 0.000000 13 H 6.219344 6.266564 0.000000 14 O 2.257291 2.549665 4.915231 0.000000 15 C 3.570503 3.934687 4.280552 1.418642 0.000000 16 H 4.267103 4.484457 4.675560 2.016501 1.088644 17 H 3.904606 4.478865 4.874770 2.079679 1.091542 18 H 4.015482 4.310217 3.200159 2.092744 1.092478 19 C 2.342782 3.206670 5.402192 2.442514 2.872703 20 H 2.566839 3.417182 5.886184 3.367675 3.918754 21 H 3.302324 4.069882 4.738685 2.783126 2.671163 22 H 2.608829 3.547449 6.259770 2.653747 3.061228 23 O 2.778585 1.807764 6.836579 3.724342 5.032738 24 H 3.327677 2.374988 6.701711 4.294223 5.523241 25 H 3.036114 2.150697 6.377005 3.324953 4.516375 26 O 3.691581 3.136260 5.543133 2.739952 3.499715 27 H 4.274547 3.772096 6.229447 3.196251 3.835896 28 H 3.023697 2.689519 5.177096 1.766449 2.600300 16 17 18 19 20 16 H 0.000000 17 H 1.770198 0.000000 18 H 1.771564 1.785662 0.000000 19 C 3.901659 2.661622 3.124566 0.000000 20 H 4.957710 3.733759 4.046010 1.088582 0.000000 21 H 3.744329 2.325383 2.657473 1.088625 1.763551 22 H 3.951149 2.588701 3.614705 1.089817 1.772210 23 O 5.300438 5.801147 5.321945 4.943506 5.164586 24 H 5.842623 6.341794 5.639479 5.349789 5.462361 25 H 4.628129 5.381698 4.809991 4.983077 5.391032 26 O 3.278930 4.488160 3.799690 4.992015 5.696384 27 H 3.374825 4.751597 4.292396 5.563680 6.338651 28 H 2.530033 3.553060 3.013002 4.079681 4.852996 21 22 23 24 25 21 H 0.000000 22 H 1.775703 0.000000 23 O 5.700377 5.305760 0.000000 24 H 6.037969 5.861492 0.957305 0.000000 25 H 5.622209 5.329678 0.976519 1.546210 0.000000 26 O 5.365592 5.284663 2.724886 3.186244 1.779266 27 H 5.943588 5.698389 3.310709 3.881817 2.375315 28 H 4.440578 4.343692 2.888034 3.439497 2.115963 26 27 28 26 O 0.000000 27 H 0.957402 0.000000 28 H 0.977711 1.547465 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933116 -1.023237 -0.230124 2 8 0 3.289011 -0.255498 -0.446169 3 6 0 3.023596 1.135976 -0.503662 4 1 0 3.893810 1.725223 -0.203976 5 1 0 2.707756 1.445459 -1.502828 6 1 0 2.208361 1.334881 0.191054 7 6 0 -0.041431 -0.466256 -1.332023 8 1 0 -0.405507 -0.804325 -2.301635 9 1 0 -0.060933 0.624153 -1.311028 10 1 0 0.991576 -0.791760 -1.213465 11 8 0 -2.240116 -0.568348 -0.359385 12 1 0 -2.246992 0.390069 -0.539774 13 1 0 3.932087 -0.478290 -1.118356 14 8 0 -0.478211 -0.527235 1.051062 15 6 0 0.691320 -1.107015 1.606578 16 1 0 0.945536 -0.507425 2.478938 17 1 0 0.507823 -2.132867 1.931262 18 1 0 1.533683 -1.086084 0.911240 19 6 0 -0.982246 -2.540958 -0.236084 20 1 0 -1.444983 -2.872490 -1.163970 21 1 0 0.014865 -2.974207 -0.179791 22 1 0 -1.577260 -2.900791 0.603070 23 8 0 -2.347165 2.189602 -0.679987 24 1 0 -2.035105 2.546765 -1.511543 25 1 0 -1.655794 2.391685 -0.020625 26 8 0 -0.344528 2.206964 1.167754 27 1 0 -0.517356 2.505005 2.061018 28 1 0 -0.372237 1.230057 1.196092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0301337 0.7314000 0.5627443 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 645.6277439653 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 645.6083633447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002159 0.000411 0.001982 Ang= -0.34 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12108243. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1981 83. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1989. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1933 105. Error on total polarization charges = 0.01378 SCF Done: E(RwB97XD) = -577.600623474 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216930 -0.000243064 0.000642196 2 8 0.001109839 -0.000328385 -0.000295414 3 6 -0.000610599 -0.000806997 0.000246286 4 1 -0.000041634 0.000088557 -0.000125486 5 1 -0.000085710 0.000114729 0.000081513 6 1 0.000157968 0.000105048 -0.000098125 7 6 0.000177558 0.000023386 -0.000174723 8 1 0.000118825 0.000035219 0.000101133 9 1 -0.000017257 -0.000157575 -0.000034268 10 1 -0.000479771 0.000093957 0.000020887 11 8 0.000174954 0.000437166 0.000219964 12 1 -0.000319895 -0.000793786 0.000016426 13 1 0.000324646 0.000531005 0.000089408 14 8 -0.000183503 -0.000501184 -0.000333754 15 6 -0.000071499 0.000491334 0.000062646 16 1 0.000035093 -0.000079861 -0.000065778 17 1 0.000132663 0.000228944 0.000021012 18 1 -0.000670028 -0.000058430 0.000005088 19 6 0.000078323 -0.000078719 -0.000384296 20 1 0.000034073 -0.000070742 0.000101377 21 1 -0.000236492 0.000043525 -0.000050721 22 1 0.000039226 0.000070558 -0.000068179 23 8 -0.000515979 0.000464161 0.000187051 24 1 0.000207162 0.000165295 0.000050887 25 1 0.000148508 0.000159206 -0.000760930 26 8 0.000276334 0.000112529 0.000215002 27 1 -0.000103147 -0.000120682 -0.000046739 28 1 0.000103413 0.000074810 0.000377536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109839 RMS 0.000305645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747646 RMS 0.000182094 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.45D-04 DEPred=-1.04D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2352D-01 Trust test= 1.39D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00278 0.00334 0.00461 0.00493 0.00672 Eigenvalues --- 0.00804 0.00990 0.01484 0.01698 0.01724 Eigenvalues --- 0.02108 0.02449 0.02853 0.02986 0.03541 Eigenvalues --- 0.03973 0.04417 0.04802 0.04967 0.05250 Eigenvalues --- 0.05410 0.05595 0.05730 0.05883 0.06225 Eigenvalues --- 0.06724 0.06771 0.07003 0.07061 0.07526 Eigenvalues --- 0.07867 0.08203 0.08481 0.09183 0.09939 Eigenvalues --- 0.10565 0.11182 0.11367 0.11472 0.11784 Eigenvalues --- 0.12791 0.13170 0.13805 0.15108 0.15813 Eigenvalues --- 0.15995 0.16000 0.16001 0.16003 0.16019 Eigenvalues --- 0.16959 0.17794 0.21170 0.21561 0.28168 Eigenvalues --- 0.30083 0.31961 0.33001 0.33111 0.33178 Eigenvalues --- 0.33500 0.33719 0.33761 0.33795 0.33828 Eigenvalues --- 0.33879 0.33886 0.35844 0.37130 0.42736 Eigenvalues --- 0.45750 0.46854 0.48453 0.50059 0.50464 Eigenvalues --- 0.54723 0.54911 0.55765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.77800556D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.55194 -1.55194 Iteration 1 RMS(Cart)= 0.01544393 RMS(Int)= 0.00023779 Iteration 2 RMS(Cart)= 0.00021750 RMS(Int)= 0.00009466 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87804 0.00014 0.00163 -0.00099 0.00063 2.87867 R2 2.62657 0.00020 0.00310 0.00056 0.00362 2.63019 R3 2.73482 -0.00026 -0.00586 0.00251 -0.00341 2.73141 R4 2.86960 0.00007 0.00022 -0.00021 0.00001 2.86961 R5 2.67912 -0.00047 0.00286 -0.00127 0.00159 2.68071 R6 4.68809 0.00035 0.04116 0.01161 0.05279 4.74088 R7 1.80765 -0.00002 0.00255 -0.00186 0.00069 1.80834 R8 4.47734 0.00038 0.05571 0.00445 0.06017 4.53751 R9 2.06516 -0.00003 0.00454 -0.00372 0.00083 2.06599 R10 2.06479 -0.00001 0.00423 -0.00338 0.00085 2.06564 R11 2.05868 -0.00015 0.00542 -0.00410 0.00132 2.06000 R12 2.05884 -0.00014 0.00489 -0.00387 0.00103 2.05986 R13 2.06129 -0.00016 0.00531 -0.00420 0.00112 2.06240 R14 2.05894 -0.00010 0.00539 -0.00413 0.00128 2.06023 R15 1.84299 -0.00018 -0.00248 -0.00031 -0.00281 1.84018 R16 3.41618 0.00063 0.03993 0.00525 0.04515 3.46133 R17 2.68084 -0.00030 0.00094 0.00005 0.00096 2.68180 R18 3.33810 0.00025 0.02025 0.00265 0.02292 3.36103 R19 2.05724 -0.00008 0.00480 -0.00372 0.00109 2.05833 R20 2.06271 -0.00024 0.00433 -0.00421 0.00012 2.06284 R21 2.06448 -0.00006 0.00350 -0.00337 0.00014 2.06462 R22 2.05712 -0.00009 0.00499 -0.00367 0.00132 2.05844 R23 2.05720 -0.00023 0.00564 -0.00467 0.00098 2.05818 R24 2.05946 -0.00010 0.00472 -0.00368 0.00104 2.06049 R25 1.80904 0.00009 0.00174 -0.00130 0.00044 1.80948 R26 1.84535 0.00001 -0.00300 0.00021 -0.00275 1.84261 R27 3.36232 0.00043 0.03037 0.00247 0.03289 3.39521 R28 1.80923 -0.00007 0.00262 -0.00222 0.00040 1.80963 R29 1.84761 0.00014 -0.00355 0.00063 -0.00289 1.84471 A1 1.94290 0.00009 -0.00382 0.00056 -0.00319 1.93971 A2 1.90830 -0.00013 -0.00240 0.00160 -0.00080 1.90750 A3 1.96235 -0.00015 0.00689 -0.00486 0.00195 1.96430 A4 1.83977 -0.00009 0.00174 -0.00164 0.00003 1.83980 A5 1.87163 -0.00004 -0.00074 -0.00195 -0.00267 1.86896 A6 1.93499 0.00033 -0.00203 0.00654 0.00454 1.93953 A7 1.59704 -0.00071 -0.01056 -0.00381 -0.01464 1.58240 A8 1.90282 0.00008 -0.00140 -0.00011 -0.00154 1.90128 A9 1.80144 -0.00075 -0.01741 -0.00480 -0.02229 1.77915 A10 1.93359 0.00035 0.00353 0.00104 0.00476 1.93835 A11 0.94632 -0.00006 -0.01248 -0.00241 -0.01481 0.93151 A12 2.53047 0.00060 0.01211 0.00326 0.01495 2.54543 A13 1.94874 0.00010 -0.00114 0.00075 -0.00039 1.94835 A14 1.94894 0.00012 -0.00092 0.00063 -0.00029 1.94865 A15 1.86861 0.00017 -0.00077 0.00032 -0.00045 1.86816 A16 1.90522 -0.00013 0.00171 -0.00079 0.00092 1.90614 A17 1.89924 -0.00011 0.00092 -0.00061 0.00030 1.89954 A18 1.89138 -0.00016 0.00024 -0.00034 -0.00010 1.89128 A19 1.91215 0.00006 0.00286 -0.00081 0.00205 1.91420 A20 1.91898 -0.00008 -0.00797 0.00438 -0.00352 1.91546 A21 1.94670 0.00020 0.00179 -0.00054 0.00112 1.94782 A22 1.89795 -0.00001 0.00132 -0.00056 0.00075 1.89869 A23 1.89755 -0.00010 0.00092 -0.00095 0.00001 1.89756 A24 1.88968 -0.00008 0.00116 -0.00158 -0.00040 1.88928 A25 2.58129 -0.00025 -0.00085 -0.00078 -0.00163 2.57966 A26 1.92352 0.00027 -0.01147 0.00882 -0.00278 1.92073 A27 2.05526 0.00012 -0.00222 0.00228 -0.00006 2.05520 A28 2.01806 0.00005 0.00863 -0.00099 0.00762 2.02567 A29 1.90177 -0.00017 0.00330 -0.00189 0.00141 1.90318 A30 1.85585 0.00003 -0.00101 0.00078 -0.00020 1.85564 A31 1.94119 0.00002 0.00168 0.00004 0.00175 1.94294 A32 1.95908 0.00015 -0.00982 0.00455 -0.00545 1.95363 A33 1.89496 -0.00005 0.00331 -0.00200 0.00130 1.89627 A34 1.89591 -0.00004 -0.00284 0.00094 -0.00192 1.89399 A35 1.91447 -0.00012 0.00864 -0.00430 0.00443 1.91890 A36 2.80116 -0.00026 -0.00110 -0.00121 -0.00251 2.79865 A37 1.89810 0.00012 -0.00073 0.00130 0.00057 1.89867 A38 1.94758 0.00013 0.00121 0.00006 0.00127 1.94885 A39 1.92266 -0.00011 -0.00148 0.00020 -0.00129 1.92137 A40 1.88832 -0.00011 0.00034 -0.00114 -0.00080 1.88752 A41 1.90042 -0.00003 0.00045 -0.00053 -0.00008 1.90034 A42 1.90589 -0.00001 0.00022 0.00008 0.00031 1.90620 A43 2.00502 0.00015 0.00301 0.00078 0.00378 2.00880 A44 1.68544 -0.00015 -0.00608 -0.00214 -0.00823 1.67721 A45 1.85305 -0.00016 -0.00114 -0.00059 -0.00175 1.85131 A46 2.82812 -0.00004 -0.00007 -0.00052 -0.00055 2.82757 A47 2.04632 -0.00013 -0.00174 -0.00127 -0.00300 2.04332 A48 1.67318 0.00015 0.00645 0.00087 0.00741 1.68059 A49 1.85343 -0.00013 0.00260 -0.00267 -0.00009 1.85334 A50 3.18983 -0.00015 0.00456 -0.00055 0.00394 3.19377 A51 3.12678 -0.00004 -0.01073 -0.00640 -0.01715 3.10963 A52 3.25109 -0.00014 -0.00095 0.00345 0.00262 3.25371 A53 3.02058 -0.00014 -0.01341 0.00130 -0.01210 3.00848 D1 -1.07558 -0.00001 0.01011 -0.00758 0.00249 -1.07308 D2 1.00932 -0.00003 0.00861 -0.00608 0.00251 1.01182 D3 3.10580 -0.00005 0.00590 -0.00550 0.00038 3.10619 D4 -3.10117 0.00013 0.01167 -0.00687 0.00479 -3.09639 D5 -1.01628 0.00011 0.01017 -0.00538 0.00480 -1.01148 D6 1.08021 0.00009 0.00746 -0.00479 0.00267 1.08288 D7 1.02491 -0.00010 0.01124 -0.01306 -0.00184 1.02307 D8 3.10980 -0.00012 0.00974 -0.01157 -0.00183 3.10797 D9 -1.07690 -0.00014 0.00703 -0.01099 -0.00396 -1.08085 D10 -0.79100 0.00012 0.01596 -0.00272 0.01318 -0.77782 D11 1.27624 -0.00004 0.01212 -0.00149 0.01058 1.28682 D12 -2.94417 0.00028 0.01029 0.00429 0.01454 -2.92963 D13 -1.32385 0.00012 -0.01102 0.00990 -0.00106 -1.32490 D14 0.96741 0.00003 0.00135 0.00833 0.00975 0.97716 D15 2.86907 0.00013 -0.00624 0.00933 0.00310 2.87217 D16 -1.12286 0.00004 0.00612 0.00776 0.01391 -1.10895 D17 0.84932 0.00007 -0.00534 0.00934 0.00400 0.85333 D18 3.14058 -0.00002 0.00702 0.00776 0.01481 -3.12779 D19 -1.12279 -0.00003 0.00842 -0.00358 0.00483 -1.11796 D20 0.95888 -0.00001 0.00912 -0.00412 0.00499 0.96387 D21 3.07890 -0.00000 0.00920 -0.00384 0.00534 3.08424 D22 1.01837 -0.00004 0.00748 -0.00730 0.00022 1.01859 D23 3.10004 -0.00002 0.00818 -0.00784 0.00037 3.10041 D24 -1.06313 -0.00001 0.00826 -0.00757 0.00073 -1.06240 D25 3.01825 -0.00000 0.00808 -0.00697 0.00109 3.01934 D26 -1.18327 0.00002 0.00878 -0.00751 0.00125 -1.18202 D27 0.93674 0.00003 0.00886 -0.00724 0.00160 0.93835 D28 3.14087 -0.00002 0.00570 0.00138 0.00712 -3.13520 D29 -1.00380 -0.00003 0.00642 0.00135 0.00782 -0.99598 D30 1.06381 -0.00005 0.00572 0.00149 0.00725 1.07106 D31 -1.17678 0.00009 0.00515 0.00100 0.00639 -1.17039 D32 0.96175 0.00008 0.00588 0.00098 0.00709 0.96884 D33 3.02935 0.00006 0.00517 0.00112 0.00653 3.03588 D34 2.20686 0.00013 0.01914 0.00424 0.02310 2.22997 D35 -1.93780 0.00012 0.01986 0.00422 0.02381 -1.91399 D36 0.12981 0.00011 0.01916 0.00436 0.02324 0.15305 D37 -0.35917 0.00020 0.01130 0.01148 0.02258 -0.33658 D38 -2.29688 0.00035 0.01659 0.01301 0.02955 -2.26732 D39 1.47772 -0.00019 -0.00048 0.00874 0.00828 1.48600 D40 -0.24659 -0.00032 -0.04476 -0.00125 -0.04608 -0.29267 D41 -1.68095 0.00005 -0.04018 0.00078 -0.03963 -1.72058 D42 -2.98220 0.00012 -0.01326 0.00641 -0.00638 -2.98858 D43 -1.74668 0.00012 -0.00445 -0.00727 -0.01180 -1.75849 D44 2.42615 -0.00001 -0.00975 -0.00529 -0.01508 2.41107 D45 0.36697 0.00009 -0.01248 -0.00321 -0.01575 0.35122 D46 1.23244 -0.00021 -0.01993 0.00308 -0.01684 1.21560 D47 -0.71392 0.00004 -0.01649 0.00496 -0.01142 -0.72534 D48 2.99904 -0.00004 -0.00565 -0.00228 -0.00792 2.99112 D49 -1.22423 -0.00007 -0.00137 -0.00419 -0.00553 -1.22976 D50 0.92818 -0.00010 0.00397 -0.00644 -0.00245 0.92573 D51 0.65617 -0.00005 -0.01989 -0.00103 -0.02089 0.63528 D52 2.71609 -0.00007 -0.01561 -0.00295 -0.01850 2.69759 D53 -1.41469 -0.00010 -0.01027 -0.00520 -0.01542 -1.43011 D54 0.50618 0.00011 -0.02281 0.00320 -0.01967 0.48651 D55 2.60258 -0.00001 -0.02111 0.00313 -0.01797 2.58461 D56 2.85596 0.00014 -0.01807 0.00215 -0.01601 2.83996 D57 -1.33082 0.00002 -0.01637 0.00208 -0.01431 -1.34513 D58 1.19398 0.00002 0.03906 0.00157 0.04071 1.23470 D59 -0.85312 -0.00008 0.04798 -0.00267 0.04536 -0.80775 D60 -2.92188 0.00007 0.04066 0.00168 0.04236 -2.87952 D61 0.10011 -0.00004 -0.01871 -0.00455 -0.02323 0.07688 D62 -1.96489 -0.00010 -0.01924 -0.00438 -0.02362 -1.98851 D63 -2.06941 0.00012 0.01835 -0.00067 0.01766 -2.05176 D64 -0.12149 0.00001 0.02467 -0.00368 0.02100 -0.10049 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.056213 0.001800 NO RMS Displacement 0.015404 0.001200 NO Predicted change in Energy=-9.154135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078227 -0.875805 -0.239672 2 8 0 3.235724 -0.689443 -0.552418 3 6 0 3.138658 0.725715 -0.536722 4 1 0 4.084880 1.191427 -0.248574 5 1 0 2.824851 1.119197 -1.507054 6 1 0 2.379423 0.985630 0.201066 7 6 0 -0.141170 -0.402632 -1.343553 8 1 0 -0.570702 -0.640716 -2.316688 9 1 0 -0.005584 0.678061 -1.274095 10 1 0 0.838469 -0.875123 -1.268379 11 8 0 -2.310336 -0.233107 -0.317486 12 1 0 -2.180767 0.719592 -0.471844 13 1 0 3.826591 -0.952368 -1.257730 14 8 0 -0.530393 -0.501988 1.044586 15 6 0 0.557943 -1.262624 1.545524 16 1 0 0.918730 -0.736173 2.428179 17 1 0 0.239358 -2.263702 1.842094 18 1 0 1.375188 -1.330193 0.823573 19 6 0 -1.348802 -2.368576 -0.305748 20 1 0 -1.872981 -2.589280 -1.234757 21 1 0 -0.425147 -2.945552 -0.292088 22 1 0 -1.974701 -2.673211 0.533506 23 8 0 -2.023722 2.542497 -0.557428 24 1 0 -1.671136 2.881549 -1.380596 25 1 0 -1.302936 2.615107 0.095218 26 8 0 -0.015066 2.189000 1.273285 27 1 0 -0.137255 2.480832 2.177127 28 1 0 -0.183402 1.227443 1.272641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.329285 0.000000 3 C 4.520533 1.418570 0.000000 4 H 5.561582 2.085919 1.093276 0.000000 5 H 4.562927 2.085983 1.093091 1.782319 0.000000 6 H 3.951522 2.026539 1.090103 1.775701 1.770288 7 C 1.523326 3.480168 3.561098 4.647526 3.337660 8 H 2.151010 4.195700 4.335293 5.413713 3.909294 9 H 2.152926 3.591234 3.229899 4.248191 2.874062 10 H 2.175307 2.508766 2.896355 3.981182 2.824887 11 O 1.391836 5.569759 5.537052 6.552315 5.441869 12 H 1.953148 5.597342 5.319824 6.287353 5.127138 13 H 5.009945 0.956932 1.951683 2.383477 2.314525 14 O 1.445399 4.095020 4.179680 5.083371 4.516277 15 C 2.452265 3.449696 3.866436 4.656226 4.486666 16 H 3.335380 3.775526 3.981938 4.572215 4.749921 17 H 2.827727 4.146105 4.795969 5.576455 5.417155 18 H 2.712232 2.401147 3.031005 3.853634 3.678703 19 C 1.518533 4.888580 5.455757 6.496291 5.570195 20 H 2.134907 5.493071 6.049212 7.124774 5.991374 21 H 2.170971 4.308106 5.122378 6.120198 5.344231 22 H 2.152241 5.680061 6.232538 7.229495 6.448406 23 O 3.560859 6.173105 5.472777 6.263849 5.141618 24 H 3.971267 6.124960 5.337964 6.104892 4.830712 25 H 3.514130 5.651452 4.867947 5.583334 4.673719 26 O 3.579438 4.710229 3.919604 4.485617 4.115810 27 H 4.241857 5.373829 4.601849 5.037163 4.919483 28 H 2.740703 4.323854 3.815968 4.531404 4.097317 6 7 8 9 10 6 H 0.000000 7 C 3.265962 0.000000 8 H 4.205630 1.090033 0.000000 9 H 2.821162 1.091378 1.773565 0.000000 10 H 2.827756 1.090225 1.771909 1.767721 0.000000 11 O 4.873198 2.405584 2.681284 2.656541 3.351322 12 H 4.617241 2.485803 2.801106 2.318782 3.506190 13 H 2.824574 4.006583 4.533730 4.164629 2.989139 14 O 3.375138 2.421688 3.364377 2.654094 2.713451 15 C 3.190612 3.094368 4.071522 3.469016 2.854278 16 H 3.171476 3.931997 4.974061 4.069551 3.700039 17 H 4.222678 3.709007 4.537152 4.292388 3.458631 18 H 2.599816 2.802883 3.758072 3.215560 2.207130 19 C 5.040558 2.529892 2.763118 3.467554 2.818017 20 H 5.737988 2.791494 2.581358 3.763541 3.208025 21 H 4.854174 2.766346 3.071231 3.777690 2.614680 22 H 5.697020 3.469974 3.771718 4.286709 3.793922 23 O 4.731472 3.582706 3.916518 2.839474 4.514168 24 H 4.743753 3.623260 3.807043 2.764194 4.519214 25 H 4.028171 3.539281 4.117504 2.703754 4.315868 26 O 2.886404 3.685145 4.604772 2.961784 4.071538 27 H 3.531871 4.550776 5.488744 3.895927 4.907747 28 H 2.788336 3.082758 4.064886 2.611379 3.452794 11 12 13 14 15 11 O 0.000000 12 H 0.973781 0.000000 13 H 6.250062 6.285015 0.000000 14 O 2.257373 2.552557 4.948415 0.000000 15 C 3.571797 3.936938 4.317239 1.419148 0.000000 16 H 4.268328 4.487345 4.699821 2.017209 1.089219 17 H 3.909993 4.484568 4.919019 2.081387 1.091607 18 H 4.011073 4.304014 3.237893 2.089500 1.092551 19 C 2.341989 3.202582 5.449460 2.444861 2.878544 20 H 2.565973 3.409604 5.930019 3.369679 3.924202 21 H 3.303323 4.067898 4.794009 2.787253 2.678718 22 H 2.605945 3.544616 6.310691 2.657337 3.070541 23 O 2.800660 1.831658 6.850596 3.750382 5.056318 24 H 3.352591 2.399920 6.703657 4.316379 5.541222 25 H 3.049181 2.164515 6.392917 3.348791 4.539059 26 O 3.696676 3.145615 5.570687 2.749414 3.509439 27 H 4.279116 3.780867 6.268746 3.214719 3.859493 28 H 3.030768 2.700112 5.218659 1.778579 2.612373 16 17 18 19 20 16 H 0.000000 17 H 1.771548 0.000000 18 H 1.770867 1.788556 0.000000 19 C 3.909066 2.673290 3.126296 0.000000 20 H 4.964348 3.746330 4.046310 1.089280 0.000000 21 H 3.753294 2.336926 2.663699 1.089141 1.764023 22 H 3.964069 2.604258 3.620717 1.090367 1.773174 23 O 5.321800 5.829132 5.334556 4.963617 5.178478 24 H 5.856799 6.364694 5.645992 5.368707 5.476494 25 H 4.648611 5.406757 4.823717 4.999997 5.401799 26 O 3.280609 4.496090 3.810481 5.004367 5.707371 27 H 3.395181 4.771235 4.317812 5.581153 6.352931 28 H 2.530960 3.562457 3.028592 4.096440 4.869199 21 22 23 24 25 21 H 0.000000 22 H 1.776765 0.000000 23 O 5.722284 5.328804 0.000000 24 H 6.057430 5.883137 0.957538 0.000000 25 H 5.642823 5.348801 0.975065 1.544212 0.000000 26 O 5.383510 5.294198 2.740651 3.203947 1.796669 27 H 5.968714 5.713305 3.322702 3.894965 2.389808 28 H 4.463262 4.355477 2.909518 3.462525 2.136654 26 27 28 26 O 0.000000 27 H 0.957615 0.000000 28 H 0.976180 1.546353 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937384 -1.027248 -0.229122 2 8 0 3.316279 -0.254071 -0.455542 3 6 0 3.024340 1.133564 -0.495318 4 1 0 3.889187 1.735868 -0.204593 5 1 0 2.685116 1.446049 -1.486342 6 1 0 2.217140 1.310643 0.215594 7 6 0 -0.045628 -0.466656 -1.329591 8 1 0 -0.412139 -0.795410 -2.302094 9 1 0 -0.062469 0.624135 -1.298024 10 1 0 0.987524 -0.795565 -1.215538 11 8 0 -2.243930 -0.565060 -0.357677 12 1 0 -2.243103 0.390530 -0.545020 13 1 0 3.956336 -0.456411 -1.137527 14 8 0 -0.480762 -0.537031 1.051644 15 6 0 0.688475 -1.121386 1.604269 16 1 0 0.949510 -0.519897 2.474022 17 1 0 0.503410 -2.146236 1.931437 18 1 0 1.526126 -1.099495 0.903178 19 6 0 -0.997376 -2.544516 -0.244682 20 1 0 -1.461166 -2.867705 -1.175798 21 1 0 -0.003587 -2.986727 -0.189353 22 1 0 -1.597303 -2.904158 0.591766 23 8 0 -2.337069 2.213545 -0.695875 24 1 0 -2.012919 2.569822 -1.523445 25 1 0 -1.650826 2.407992 -0.031035 26 8 0 -0.348237 2.205712 1.189769 27 1 0 -0.533544 2.508611 2.079117 28 1 0 -0.382102 1.230643 1.221754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0220353 0.7269324 0.5592118 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.2677142108 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.2484045033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.16D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001736 0.000539 0.001049 Ang= -0.24 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12132363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1984 83. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1684 1115. Error on total polarization charges = 0.01378 SCF Done: E(RwB97XD) = -577.600744581 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457976 0.000335626 -0.000326921 2 8 0.001070818 0.000119721 -0.000499813 3 6 -0.000765982 -0.001032646 0.000443919 4 1 -0.000341590 -0.000001447 -0.000224542 5 1 0.000057830 0.000035689 0.000354473 6 1 0.000478110 0.000062152 -0.000432437 7 6 0.000475838 0.000140117 -0.000214864 8 1 0.000251830 0.000063244 0.000494467 9 1 0.000052506 -0.000531352 -0.000233350 10 1 -0.000879673 0.000182079 -0.000019200 11 8 0.000854198 0.000085461 0.000385555 12 1 -0.000419874 0.000042861 0.000032312 13 1 0.000039376 0.000536790 0.000357069 14 8 -0.000365491 -0.000937166 0.000483984 15 6 -0.000011097 0.001577260 -0.000309002 16 1 -0.000197790 -0.000368390 -0.000280783 17 1 0.000205245 0.000262231 -0.000254659 18 1 -0.000425814 -0.000664009 0.000233927 19 6 0.000207338 -0.000432656 -0.000120692 20 1 0.000249264 0.000130246 0.000514804 21 1 -0.000433962 0.000286734 0.000057192 22 1 0.000278141 0.000066870 -0.000338587 23 8 -0.000587990 -0.000008253 -0.000242287 24 1 0.000059925 0.000008260 0.000202826 25 1 0.000609435 0.000067659 -0.000101285 26 8 0.000081270 0.000780933 0.000342291 27 1 -0.000085402 -0.000177733 -0.000269555 28 1 0.000001517 -0.000630280 -0.000034842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577260 RMS 0.000432520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890802 RMS 0.000253022 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.21D-04 DEPred=-9.15D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2918D-01 Trust test= 1.32D+00 RLast= 1.76D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00333 0.00444 0.00478 0.00665 Eigenvalues --- 0.00800 0.00911 0.01465 0.01699 0.01706 Eigenvalues --- 0.02104 0.02426 0.02833 0.03006 0.03573 Eigenvalues --- 0.03969 0.04474 0.04807 0.04992 0.05201 Eigenvalues --- 0.05391 0.05591 0.05770 0.05884 0.06227 Eigenvalues --- 0.06731 0.06791 0.07043 0.07289 0.07599 Eigenvalues --- 0.07926 0.08219 0.08644 0.09232 0.09968 Eigenvalues --- 0.10666 0.11172 0.11393 0.11440 0.11700 Eigenvalues --- 0.12730 0.13129 0.13826 0.15249 0.15913 Eigenvalues --- 0.16000 0.16001 0.16003 0.16025 0.16074 Eigenvalues --- 0.17004 0.18017 0.21192 0.21742 0.28173 Eigenvalues --- 0.30114 0.31963 0.32986 0.33133 0.33183 Eigenvalues --- 0.33520 0.33719 0.33762 0.33795 0.33836 Eigenvalues --- 0.33884 0.33907 0.35625 0.37257 0.42871 Eigenvalues --- 0.46028 0.48059 0.48693 0.50045 0.51861 Eigenvalues --- 0.54756 0.54906 0.57032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.53575666D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51389 -0.09099 -0.42289 Iteration 1 RMS(Cart)= 0.01227114 RMS(Int)= 0.00019660 Iteration 2 RMS(Cart)= 0.00015109 RMS(Int)= 0.00011801 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87867 0.00007 0.00077 -0.00065 0.00010 2.87877 R2 2.63019 -0.00035 0.00270 -0.00085 0.00181 2.63200 R3 2.73141 -0.00041 -0.00335 0.00023 -0.00318 2.72823 R4 2.86961 -0.00011 0.00007 -0.00053 -0.00046 2.86915 R5 2.68071 -0.00089 0.00160 -0.00136 0.00023 2.68094 R6 4.74088 0.00033 0.03834 0.00497 0.04333 4.78421 R7 1.80834 -0.00039 0.00105 -0.00111 -0.00006 1.80828 R8 4.53751 0.00009 0.04610 -0.00336 0.04275 4.58026 R9 2.06599 -0.00036 0.00166 -0.00189 -0.00023 2.06576 R10 2.06564 -0.00032 0.00159 -0.00174 -0.00015 2.06549 R11 2.06000 -0.00061 0.00215 -0.00235 -0.00019 2.05981 R12 2.05986 -0.00055 0.00186 -0.00217 -0.00032 2.05955 R13 2.06240 -0.00053 0.00202 -0.00217 -0.00014 2.06226 R14 2.06023 -0.00048 0.00213 -0.00245 -0.00030 2.05992 R15 1.84018 0.00003 -0.00212 0.00020 -0.00195 1.83823 R16 3.46133 0.00005 0.03408 -0.00323 0.03084 3.49217 R17 2.68180 -0.00077 0.00075 -0.00084 -0.00013 2.68168 R18 3.36103 0.00001 0.01730 -0.00166 0.01564 3.37667 R19 2.05833 -0.00047 0.00187 -0.00207 -0.00020 2.05812 R20 2.06284 -0.00037 0.00124 -0.00151 -0.00026 2.06258 R21 2.06462 -0.00030 0.00102 -0.00151 -0.00048 2.06414 R22 2.05844 -0.00059 0.00204 -0.00235 -0.00031 2.05813 R23 2.05818 -0.00052 0.00204 -0.00212 -0.00008 2.05810 R24 2.06049 -0.00044 0.00182 -0.00193 -0.00011 2.06039 R25 1.80948 -0.00015 0.00070 -0.00070 0.00000 1.80949 R26 1.84261 0.00040 -0.00223 0.00074 -0.00144 1.84116 R27 3.39521 0.00002 0.02517 -0.00281 0.02242 3.41763 R28 1.80963 -0.00030 0.00092 -0.00103 -0.00011 1.80952 R29 1.84471 0.00063 -0.00245 0.00097 -0.00147 1.84325 A1 1.93971 0.00019 -0.00268 0.00219 -0.00042 1.93929 A2 1.90750 0.00014 -0.00106 0.00170 0.00065 1.90815 A3 1.96430 -0.00028 0.00288 -0.00232 0.00047 1.96477 A4 1.83980 -0.00021 0.00049 -0.00083 -0.00042 1.83938 A5 1.86896 0.00021 -0.00158 0.00160 0.00005 1.86901 A6 1.93953 -0.00005 0.00178 -0.00224 -0.00042 1.93911 A7 1.58240 -0.00070 -0.01040 -0.00264 -0.01337 1.56903 A8 1.90128 0.00014 -0.00117 0.00028 -0.00091 1.90037 A9 1.77915 -0.00068 -0.01620 -0.00334 -0.01963 1.75952 A10 1.93835 0.00035 0.00341 0.00055 0.00421 1.94256 A11 0.93151 -0.00014 -0.01101 -0.00160 -0.01252 0.91899 A12 2.54543 0.00045 0.01099 0.00184 0.01226 2.55769 A13 1.94835 0.00015 -0.00051 0.00054 0.00003 1.94838 A14 1.94865 0.00014 -0.00040 0.00038 -0.00002 1.94863 A15 1.86816 0.00026 -0.00044 0.00082 0.00037 1.86854 A16 1.90614 -0.00020 0.00094 -0.00089 0.00005 1.90619 A17 1.89954 -0.00016 0.00040 -0.00052 -0.00012 1.89942 A18 1.89128 -0.00019 0.00001 -0.00035 -0.00033 1.89094 A19 1.91420 0.00004 0.00183 -0.00122 0.00061 1.91481 A20 1.91546 0.00014 -0.00398 0.00370 -0.00020 1.91526 A21 1.94782 0.00003 0.00106 -0.00094 -0.00004 1.94779 A22 1.89869 -0.00006 0.00074 -0.00026 0.00047 1.89917 A23 1.89756 -0.00010 0.00026 -0.00093 -0.00061 1.89695 A24 1.88928 -0.00007 0.00011 -0.00037 -0.00023 1.88905 A25 2.57966 -0.00016 -0.00107 -0.00078 -0.00187 2.57779 A26 1.92073 0.00053 -0.00455 0.00411 -0.00058 1.92015 A27 2.05520 -0.00016 -0.00063 -0.00071 -0.00148 2.05372 A28 2.02567 0.00001 0.00626 -0.00137 0.00487 2.03054 A29 1.90318 0.00002 0.00162 -0.00028 0.00137 1.90455 A30 1.85564 -0.00002 -0.00038 0.00082 0.00050 1.85615 A31 1.94294 -0.00007 0.00136 -0.00166 -0.00027 1.94267 A32 1.95363 0.00046 -0.00548 0.00491 -0.00079 1.95283 A33 1.89627 -0.00000 0.00157 -0.00089 0.00067 1.89694 A34 1.89399 0.00008 -0.00176 0.00138 -0.00039 1.89361 A35 1.91890 -0.00043 0.00463 -0.00442 0.00032 1.91922 A36 2.79865 -0.00035 -0.00159 -0.00147 -0.00329 2.79537 A37 1.89867 -0.00001 0.00009 -0.00017 -0.00007 1.89860 A38 1.94885 -0.00004 0.00098 -0.00096 0.00002 1.94887 A39 1.92137 0.00007 -0.00106 0.00103 -0.00004 1.92133 A40 1.88752 0.00004 -0.00032 0.00044 0.00013 1.88765 A41 1.90034 -0.00003 0.00008 0.00008 0.00016 1.90050 A42 1.90620 -0.00005 0.00022 -0.00041 -0.00019 1.90600 A43 2.00880 0.00008 0.00276 0.00013 0.00290 2.01170 A44 1.67721 -0.00010 -0.00589 -0.00018 -0.00608 1.67113 A45 1.85131 -0.00007 -0.00121 0.00028 -0.00094 1.85036 A46 2.82757 -0.00009 -0.00030 -0.00009 -0.00036 2.82721 A47 2.04332 -0.00010 -0.00202 -0.00070 -0.00268 2.04064 A48 1.68059 0.00001 0.00556 -0.00033 0.00529 1.68588 A49 1.85334 -0.00008 0.00066 -0.00112 -0.00046 1.85288 A50 3.19377 -0.00018 0.00327 -0.00232 0.00087 3.19464 A51 3.10963 0.00018 -0.01174 0.00645 -0.00529 3.10434 A52 3.25371 -0.00001 0.00109 -0.00088 0.00035 3.25406 A53 3.00848 0.00002 -0.00987 0.00450 -0.00540 3.00308 D1 -1.07308 -0.00010 0.00403 -0.00414 -0.00015 -1.07323 D2 1.01182 -0.00006 0.00363 -0.00293 0.00068 1.01250 D3 3.10619 -0.00003 0.00180 -0.00154 0.00023 3.10642 D4 -3.09639 -0.00004 0.00564 -0.00541 0.00021 -3.09618 D5 -1.01148 0.00000 0.00524 -0.00421 0.00104 -1.01044 D6 1.08288 0.00003 0.00341 -0.00281 0.00059 1.08347 D7 1.02307 0.00011 0.00211 -0.00215 -0.00006 1.02301 D8 3.10797 0.00015 0.00171 -0.00094 0.00078 3.10875 D9 -1.08085 0.00019 -0.00012 0.00045 0.00033 -1.08052 D10 -0.77782 -0.00007 0.01112 -0.00424 0.00682 -0.77101 D11 1.28682 0.00007 0.00874 -0.00155 0.00713 1.29394 D12 -2.92963 0.00002 0.01028 -0.00378 0.00646 -2.92317 D13 -1.32490 0.00032 -0.00354 0.00665 0.00317 -1.32173 D14 0.97716 0.00017 0.00538 0.00383 0.00930 0.98647 D15 2.87217 0.00014 -0.00011 0.00365 0.00356 2.87573 D16 -1.10895 -0.00000 0.00882 0.00084 0.00969 -1.09925 D17 0.85333 0.00003 0.00060 0.00334 0.00394 0.85727 D18 -3.12779 -0.00011 0.00953 0.00053 0.01008 -3.11771 D19 -1.11796 -0.00009 0.00478 -0.00188 0.00288 -1.11508 D20 0.96387 -0.00007 0.00505 -0.00203 0.00300 0.96687 D21 3.08424 -0.00010 0.00525 -0.00249 0.00274 3.08698 D22 1.01859 0.00011 0.00215 0.00050 0.00269 1.02127 D23 3.10041 0.00014 0.00242 0.00035 0.00281 3.10322 D24 -1.06240 0.00011 0.00263 -0.00011 0.00255 -1.05985 D25 3.01934 -0.00004 0.00276 -0.00074 0.00200 3.02133 D26 -1.18202 -0.00002 0.00303 -0.00089 0.00212 -1.17990 D27 0.93835 -0.00005 0.00324 -0.00135 0.00186 0.94021 D28 -3.13520 -0.00005 0.00521 0.00075 0.00600 -3.12920 D29 -0.99598 -0.00009 0.00577 0.00027 0.00608 -0.98990 D30 1.07106 -0.00009 0.00528 0.00057 0.00590 1.07696 D31 -1.17039 0.00009 0.00469 0.00038 0.00537 -1.16501 D32 0.96884 0.00004 0.00525 -0.00010 0.00545 0.97429 D33 3.03588 0.00004 0.00476 0.00020 0.00527 3.04115 D34 2.22997 0.00018 0.01709 0.00258 0.01932 2.24929 D35 -1.91399 0.00013 0.01765 0.00210 0.01940 -1.89459 D36 0.15305 0.00013 0.01716 0.00240 0.01922 0.17226 D37 -0.33658 0.00029 0.01468 0.00803 0.02247 -0.31412 D38 -2.26732 0.00038 0.01971 0.00874 0.02837 -2.23895 D39 1.48600 -0.00000 0.00412 0.00613 0.01029 1.49629 D40 -0.29267 -0.00036 -0.03588 0.00037 -0.03559 -0.32825 D41 -1.72058 0.00006 -0.03131 0.00167 -0.02992 -1.75050 D42 -2.98858 0.00010 -0.00689 0.00559 -0.00071 -2.98928 D43 -1.75849 0.00014 -0.00728 -0.00388 -0.01126 -1.76975 D44 2.41107 0.00013 -0.01041 -0.00114 -0.01159 2.39948 D45 0.35122 0.00029 -0.01149 -0.00011 -0.01169 0.33953 D46 1.21560 -0.00016 -0.01408 -0.00073 -0.01480 1.20080 D47 -0.72534 -0.00001 -0.01036 -0.00059 -0.01084 -0.73618 D48 2.99112 -0.00001 -0.00561 0.00112 -0.00449 2.98663 D49 -1.22976 -0.00006 -0.00321 -0.00035 -0.00353 -1.23329 D50 0.92573 -0.00034 -0.00017 -0.00375 -0.00390 0.92183 D51 0.63528 0.00012 -0.01616 0.00422 -0.01190 0.62338 D52 2.69759 0.00007 -0.01376 0.00274 -0.01094 2.68665 D53 -1.43011 -0.00021 -0.01072 -0.00065 -0.01131 -1.44142 D54 0.48651 0.00022 -0.01632 -0.00132 -0.01770 0.46882 D55 2.58461 0.00006 -0.01499 -0.00339 -0.01837 2.56624 D56 2.83996 0.00004 -0.01315 -0.00212 -0.01537 2.82459 D57 -1.34513 -0.00011 -0.01182 -0.00418 -0.01604 -1.36118 D58 1.23470 0.00004 0.03157 -0.00104 0.03063 1.26532 D59 -0.80775 -0.00025 0.03639 -0.00575 0.03071 -0.77704 D60 -2.87952 -0.00004 0.03285 -0.00293 0.02994 -2.84958 D61 0.07688 -0.00001 -0.01703 -0.00024 -0.01723 0.05965 D62 -1.98851 -0.00004 -0.01738 -0.00039 -0.01776 -2.00627 D63 -2.05176 0.00014 0.01407 0.00799 0.02205 -2.02971 D64 -0.10049 0.00003 0.01751 0.00626 0.02378 -0.07671 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.045018 0.001800 NO RMS Displacement 0.012259 0.001200 NO Predicted change in Energy=-4.674580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078948 -0.878204 -0.236868 2 8 0 3.259546 -0.690117 -0.562153 3 6 0 3.137414 0.723062 -0.535673 4 1 0 4.078719 1.203779 -0.256667 5 1 0 2.803959 1.117094 -1.499116 6 1 0 2.383373 0.964871 0.213364 7 6 0 -0.142544 -0.407211 -1.342311 8 1 0 -0.573377 -0.644451 -2.314890 9 1 0 -0.004201 0.673047 -1.272710 10 1 0 0.835991 -0.881850 -1.268626 11 8 0 -2.310499 -0.232219 -0.313483 12 1 0 -2.178619 0.718034 -0.474332 13 1 0 3.849656 -0.936682 -1.273937 14 8 0 -0.530018 -0.505641 1.045391 15 6 0 0.559817 -1.266862 1.541974 16 1 0 0.925981 -0.740036 2.422055 17 1 0 0.241433 -2.267260 1.840535 18 1 0 1.372977 -1.335466 0.815903 19 6 0 -1.353001 -2.370155 -0.301532 20 1 0 -1.876454 -2.590574 -1.230825 21 1 0 -0.430814 -2.949345 -0.285903 22 1 0 -1.980552 -2.672265 0.537327 23 8 0 -2.016488 2.556265 -0.572515 24 1 0 -1.655082 2.891342 -1.393485 25 1 0 -1.300706 2.626349 0.084759 26 8 0 -0.022495 2.192691 1.288462 27 1 0 -0.158532 2.485749 2.189867 28 1 0 -0.189045 1.231612 1.287357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.354736 0.000000 3 C 4.520072 1.418694 0.000000 4 H 5.562066 2.085955 1.093155 0.000000 5 H 4.544387 2.086018 1.093012 1.782191 0.000000 6 H 3.948076 2.026843 1.090002 1.775445 1.769930 7 C 1.523381 3.501842 3.561784 4.646824 3.321140 8 H 2.151375 4.214910 4.336550 5.412414 3.895500 9 H 2.152772 3.607652 3.227301 4.240785 2.852052 10 H 2.175208 2.531696 2.899916 3.986125 2.814569 11 O 1.392796 5.594364 5.535493 6.548849 5.420705 12 H 1.952854 5.618206 5.316389 6.279937 5.102501 13 H 5.036871 0.956901 1.951172 2.380941 2.315639 14 O 1.443716 4.120561 4.178460 5.085069 4.497020 15 C 2.449671 3.471098 3.862696 4.660671 4.468517 16 H 3.332973 3.788604 3.972310 4.570966 4.727718 17 H 2.826391 4.167649 4.793234 5.583112 5.401264 18 H 2.707278 2.423770 3.029444 3.862540 3.663615 19 C 1.518290 4.915897 5.457714 6.502200 5.556566 20 H 2.134520 5.517006 6.049983 7.128127 5.977044 21 H 2.170739 4.335802 5.126520 6.130676 5.335875 22 H 2.151958 5.709325 6.234833 7.236637 6.434119 23 O 3.575922 6.194808 5.470347 6.251442 5.115321 24 H 3.984867 6.137713 5.329661 6.084134 4.800225 25 H 3.526261 5.675680 4.868711 5.574809 4.651321 26 O 3.587913 4.744171 3.933485 4.492809 4.112948 27 H 4.248810 5.416918 4.625893 5.057991 4.925258 28 H 2.750730 4.359646 3.827191 4.538568 4.090919 6 7 8 9 10 6 H 0.000000 7 C 3.268484 0.000000 8 H 4.210030 1.089866 0.000000 9 H 2.827382 1.091302 1.773668 0.000000 10 H 2.828615 1.090065 1.771254 1.767383 0.000000 11 O 4.872681 2.406062 2.682006 2.656808 3.351822 12 H 4.620133 2.482975 2.796573 2.316792 3.504055 13 H 2.824527 4.027739 4.553263 4.176535 3.014169 14 O 3.367866 2.420939 3.363426 2.653183 2.713335 15 C 3.173515 3.090535 4.067790 3.464651 2.850259 16 H 3.147859 3.927209 4.969492 4.063660 3.694501 17 H 4.205028 3.706444 4.534862 4.289293 3.455393 18 H 2.583700 2.795773 3.750687 3.208278 2.199860 19 C 5.034681 2.530134 2.763960 3.467495 2.818157 20 H 5.733498 2.790331 2.580814 3.762753 3.206014 21 H 4.846649 2.767949 3.074028 3.778559 2.616310 22 H 5.690127 3.470127 3.771911 4.286410 3.794729 23 O 4.744356 3.589769 3.919569 2.843604 4.521265 24 H 4.754195 3.629165 3.810630 2.767820 4.523052 25 H 4.043450 3.546879 4.121341 2.709066 4.324879 26 O 2.907160 3.700658 4.619197 2.978129 4.090049 27 H 3.561027 4.565715 5.501188 3.911412 4.928587 28 H 2.800348 3.098880 4.079645 2.626805 3.471378 11 12 13 14 15 11 O 0.000000 12 H 0.972752 0.000000 13 H 6.274252 6.302186 0.000000 14 O 2.256415 2.554373 4.974598 0.000000 15 C 3.570983 3.937554 4.342973 1.419082 0.000000 16 H 4.268003 4.489272 4.716662 2.017443 1.089112 17 H 3.910695 4.486339 4.948701 2.081031 1.091468 18 H 4.007575 4.300628 3.265027 2.088699 1.092297 19 C 2.342587 3.201315 5.483435 2.442932 2.876568 20 H 2.567440 3.407415 5.960332 3.367640 3.921230 21 H 3.304050 4.066940 4.832126 2.784578 2.674552 22 H 2.605104 3.543559 6.346987 2.656396 3.072124 23 O 2.815881 1.847978 6.863259 3.768618 5.071954 24 H 3.369363 2.417065 6.705982 4.330517 5.550978 25 H 3.057727 2.173702 6.408391 3.365433 4.554352 26 O 3.698835 3.151337 5.599323 2.756385 3.517366 27 H 4.276105 3.781999 6.306865 3.224320 3.875291 28 H 3.034148 2.706605 5.250984 1.786857 2.620686 16 17 18 19 20 16 H 0.000000 17 H 1.771775 0.000000 18 H 1.770330 1.788435 0.000000 19 C 3.907554 2.672313 3.122531 0.000000 20 H 4.962023 3.744760 4.040197 1.089116 0.000000 21 H 3.748997 2.332143 2.659369 1.089098 1.763936 22 H 3.966565 2.607603 3.620882 1.090310 1.773097 23 O 5.337713 5.847000 5.344320 4.978279 5.190659 24 H 5.865760 6.377054 5.649464 5.382096 5.488795 25 H 4.664080 5.422947 4.835198 5.011687 5.410964 26 O 3.284133 4.501734 3.823421 5.011775 5.715208 27 H 3.411124 4.782583 4.339929 5.586916 6.357786 28 H 2.533420 3.568392 3.041722 4.105129 4.878288 21 22 23 24 25 21 H 0.000000 22 H 1.776561 0.000000 23 O 5.736572 5.345145 0.000000 24 H 6.069530 5.898109 0.957540 0.000000 25 H 5.655304 5.361187 0.974302 1.543051 0.000000 26 O 5.393133 5.297734 2.751623 3.216565 1.808531 27 H 5.978613 5.714521 3.329823 3.904430 2.399127 28 H 4.473701 4.360309 2.924616 3.477194 2.151122 26 27 28 26 O 0.000000 27 H 0.957559 0.000000 28 H 0.975404 1.545417 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935670 -1.032759 -0.229298 2 8 0 3.340203 -0.240645 -0.459928 3 6 0 3.018993 1.140929 -0.487698 4 1 0 3.874704 1.759420 -0.204475 5 1 0 2.660570 1.451863 -1.472344 6 1 0 2.217507 1.297453 0.234262 7 6 0 -0.044336 -0.469831 -1.328992 8 1 0 -0.409700 -0.797558 -2.302086 9 1 0 -0.061981 0.620814 -1.295502 10 1 0 0.988953 -0.797898 -1.215297 11 8 0 -2.243455 -0.571237 -0.358051 12 1 0 -2.242626 0.382344 -0.550220 13 1 0 3.979087 -0.423959 -1.148319 14 8 0 -0.481300 -0.544248 1.051023 15 6 0 0.690664 -1.126193 1.600236 16 1 0 0.953743 -0.524191 2.468883 17 1 0 0.508468 -2.151390 1.927462 18 1 0 1.525539 -1.102211 0.896303 19 6 0 -0.994310 -2.549824 -0.246053 20 1 0 -1.454926 -2.872660 -1.178674 21 1 0 -0.000373 -2.991231 -0.187873 22 1 0 -1.596336 -2.910487 0.588371 23 8 0 -2.339052 2.220755 -0.711361 24 1 0 -2.005556 2.576787 -1.535317 25 1 0 -1.659196 2.413311 -0.040554 26 8 0 -0.367058 2.205313 1.207605 27 1 0 -0.568526 2.505361 2.094341 28 1 0 -0.396093 1.230801 1.237557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167888 0.7234965 0.5567206 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.4076693273 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 643.3884062968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.16D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000809 0.000824 -0.001453 Ang= -0.21 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12096192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1366 271. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1798 404. Error on total polarization charges = 0.01378 SCF Done: E(RwB97XD) = -577.600802920 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000831899 0.000545970 -0.000546934 2 8 0.000825677 0.000262999 -0.000396762 3 6 -0.000731358 -0.001121139 0.000422733 4 1 -0.000289019 0.000023191 -0.000186204 5 1 0.000068844 0.000052795 0.000296349 6 1 0.000437605 0.000065768 -0.000395471 7 6 0.000410267 0.000171341 -0.000147910 8 1 0.000202957 0.000052117 0.000421815 9 1 0.000029981 -0.000476338 -0.000231105 10 1 -0.000761756 0.000100261 -0.000034447 11 8 0.001072328 -0.000350183 0.000304833 12 1 -0.000318143 0.000636480 -0.000036599 13 1 0.000013212 0.000454495 0.000321303 14 8 0.000002939 -0.000692331 0.001009018 15 6 -0.000133843 0.001789287 -0.000248206 16 1 -0.000218256 -0.000357415 -0.000218833 17 1 0.000269689 0.000185006 -0.000219422 18 1 -0.000189436 -0.000760263 0.000143645 19 6 0.000099608 -0.000487874 -0.000247253 20 1 0.000187790 0.000049552 0.000431218 21 1 -0.000423978 0.000290378 0.000015575 22 1 0.000260845 0.000070054 -0.000308667 23 8 -0.000584096 -0.000376430 -0.000273017 24 1 0.000027169 -0.000039502 0.000172523 25 1 0.000795358 -0.000010216 0.000246533 26 8 -0.000014686 0.000962745 0.000165039 27 1 -0.000093816 -0.000145836 -0.000225668 28 1 -0.000113983 -0.000894913 -0.000234083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789287 RMS 0.000465158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924465 RMS 0.000248459 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -5.83D-05 DEPred=-4.67D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.8996D-01 4.0993D-01 Trust test= 1.25D+00 RLast= 1.37D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00160 0.00331 0.00444 0.00472 0.00670 Eigenvalues --- 0.00797 0.00911 0.01450 0.01699 0.01713 Eigenvalues --- 0.02136 0.02392 0.02797 0.03048 0.03634 Eigenvalues --- 0.03974 0.04544 0.04814 0.05076 0.05264 Eigenvalues --- 0.05434 0.05592 0.05782 0.05886 0.06227 Eigenvalues --- 0.06729 0.06799 0.07041 0.07228 0.07633 Eigenvalues --- 0.07944 0.08226 0.08737 0.09261 0.09958 Eigenvalues --- 0.10531 0.11172 0.11355 0.11435 0.11616 Eigenvalues --- 0.12645 0.13080 0.13813 0.15265 0.15917 Eigenvalues --- 0.16000 0.16002 0.16005 0.16040 0.16088 Eigenvalues --- 0.17098 0.17691 0.21206 0.21813 0.28170 Eigenvalues --- 0.30123 0.31961 0.32987 0.33119 0.33183 Eigenvalues --- 0.33539 0.33721 0.33763 0.33795 0.33840 Eigenvalues --- 0.33891 0.33909 0.35698 0.36742 0.42742 Eigenvalues --- 0.45388 0.48287 0.48599 0.49958 0.51577 Eigenvalues --- 0.54764 0.54877 0.55700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.42793211D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09707 -1.13218 0.06605 -0.03093 Iteration 1 RMS(Cart)= 0.01471240 RMS(Int)= 0.00024509 Iteration 2 RMS(Cart)= 0.00021258 RMS(Int)= 0.00011716 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87877 0.00003 0.00012 -0.00021 -0.00008 2.87869 R2 2.63200 -0.00071 0.00192 -0.00170 0.00022 2.63223 R3 2.72823 0.00019 -0.00348 0.00197 -0.00155 2.72668 R4 2.86915 0.00006 -0.00050 0.00071 0.00021 2.86936 R5 2.68094 -0.00092 0.00026 -0.00137 -0.00111 2.67983 R6 4.78421 0.00032 0.04651 0.00173 0.04825 4.83246 R7 1.80828 -0.00035 -0.00004 -0.00024 -0.00028 1.80801 R8 4.58026 -0.00006 0.04590 -0.00640 0.03950 4.61976 R9 2.06576 -0.00029 -0.00019 -0.00016 -0.00035 2.06542 R10 2.06549 -0.00026 -0.00011 -0.00016 -0.00027 2.06522 R11 2.05981 -0.00056 -0.00015 -0.00068 -0.00082 2.05898 R12 2.05955 -0.00047 -0.00028 -0.00043 -0.00071 2.05884 R13 2.06226 -0.00048 -0.00009 -0.00053 -0.00063 2.06164 R14 2.05992 -0.00038 -0.00027 -0.00053 -0.00079 2.05914 R15 1.83823 0.00025 -0.00208 0.00079 -0.00129 1.83695 R16 3.49217 -0.00035 0.03304 -0.00970 0.02336 3.51553 R17 2.68168 -0.00078 -0.00015 -0.00090 -0.00107 2.68061 R18 3.37667 -0.00017 0.01676 -0.00478 0.01196 3.38863 R19 2.05812 -0.00042 -0.00016 -0.00047 -0.00063 2.05749 R20 2.06258 -0.00031 -0.00021 -0.00019 -0.00040 2.06217 R21 2.06414 -0.00021 -0.00046 0.00019 -0.00028 2.06386 R22 2.05813 -0.00047 -0.00029 -0.00035 -0.00064 2.05749 R23 2.05810 -0.00051 -0.00001 -0.00073 -0.00074 2.05736 R24 2.06039 -0.00041 -0.00006 -0.00049 -0.00055 2.05984 R25 1.80949 -0.00015 0.00002 -0.00010 -0.00008 1.80941 R26 1.84116 0.00047 -0.00154 0.00081 -0.00071 1.84046 R27 3.41763 -0.00029 0.02404 -0.00777 0.01630 3.43393 R28 1.80952 -0.00024 -0.00008 -0.00009 -0.00017 1.80935 R29 1.84325 0.00075 -0.00158 0.00117 -0.00042 1.84283 A1 1.93929 0.00020 -0.00042 0.00044 0.00007 1.93936 A2 1.90815 0.00006 0.00069 0.00044 0.00115 1.90930 A3 1.96477 -0.00030 0.00059 -0.00146 -0.00093 1.96384 A4 1.83938 -0.00017 -0.00043 -0.00041 -0.00089 1.83849 A5 1.86901 0.00013 0.00014 -0.00021 -0.00005 1.86896 A6 1.93911 0.00011 -0.00067 0.00128 0.00063 1.93974 A7 1.56903 -0.00068 -0.01437 -0.00208 -0.01676 1.55228 A8 1.90037 0.00016 -0.00097 0.00023 -0.00073 1.89964 A9 1.75952 -0.00065 -0.02110 -0.00264 -0.02382 1.73570 A10 1.94256 0.00027 0.00452 -0.00015 0.00465 1.94721 A11 0.91899 -0.00003 -0.01346 0.00026 -0.01318 0.90581 A12 2.55769 0.00042 0.01317 0.00181 0.01440 2.57209 A13 1.94838 0.00015 0.00002 0.00055 0.00057 1.94895 A14 1.94863 0.00014 -0.00003 0.00057 0.00054 1.94917 A15 1.86854 0.00023 0.00041 0.00079 0.00120 1.86974 A16 1.90619 -0.00020 0.00006 -0.00092 -0.00086 1.90533 A17 1.89942 -0.00016 -0.00012 -0.00056 -0.00068 1.89873 A18 1.89094 -0.00017 -0.00036 -0.00045 -0.00080 1.89014 A19 1.91481 0.00001 0.00065 -0.00047 0.00019 1.91500 A20 1.91526 0.00016 -0.00026 0.00129 0.00111 1.91636 A21 1.94779 0.00002 -0.00004 -0.00057 -0.00078 1.94700 A22 1.89917 -0.00006 0.00052 -0.00030 0.00020 1.89937 A23 1.89695 -0.00006 -0.00065 -0.00019 -0.00076 1.89619 A24 1.88905 -0.00007 -0.00021 0.00024 0.00005 1.88910 A25 2.57779 -0.00027 -0.00202 -0.00096 -0.00309 2.57470 A26 1.92015 0.00048 -0.00077 0.00186 0.00102 1.92117 A27 2.05372 -0.00002 -0.00166 0.00168 -0.00010 2.05363 A28 2.03054 -0.00011 0.00525 -0.00302 0.00218 2.03272 A29 1.90455 -0.00001 0.00152 -0.00162 -0.00000 1.90455 A30 1.85615 -0.00003 0.00054 0.00028 0.00091 1.85706 A31 1.94267 0.00004 -0.00033 0.00013 -0.00018 1.94249 A32 1.95283 0.00038 -0.00087 0.00286 0.00174 1.95457 A33 1.89694 -0.00004 0.00076 -0.00112 -0.00039 1.89655 A34 1.89361 0.00015 -0.00041 0.00095 0.00058 1.89419 A35 1.91922 -0.00049 0.00037 -0.00304 -0.00257 1.91665 A36 2.79537 -0.00040 -0.00354 -0.00174 -0.00544 2.78993 A37 1.89860 0.00008 -0.00011 0.00091 0.00080 1.89940 A38 1.94887 -0.00006 0.00000 -0.00037 -0.00037 1.94850 A39 1.92133 0.00005 -0.00002 -0.00004 -0.00007 1.92127 A40 1.88765 0.00000 0.00017 -0.00016 0.00002 1.88767 A41 1.90050 -0.00005 0.00019 -0.00022 -0.00003 1.90047 A42 1.90600 -0.00002 -0.00022 -0.00012 -0.00034 1.90566 A43 2.01170 0.00001 0.00310 -0.00053 0.00257 2.01427 A44 1.67113 -0.00001 -0.00651 0.00072 -0.00582 1.66531 A45 1.85036 -0.00006 -0.00100 -0.00016 -0.00119 1.84917 A46 2.82721 -0.00007 -0.00038 -0.00015 -0.00059 2.82661 A47 2.04064 -0.00009 -0.00287 -0.00050 -0.00329 2.03735 A48 1.68588 -0.00008 0.00567 -0.00175 0.00383 1.68971 A49 1.85288 -0.00005 -0.00045 -0.00063 -0.00106 1.85183 A50 3.19464 -0.00016 0.00091 -0.00283 -0.00198 3.19266 A51 3.10434 0.00019 -0.00542 0.00729 0.00192 3.10626 A52 3.25406 -0.00005 0.00027 -0.00348 -0.00310 3.25096 A53 3.00308 0.00013 -0.00576 0.00680 0.00090 3.00398 D1 -1.07323 -0.00007 -0.00005 -0.00290 -0.00301 -1.07624 D2 1.01250 -0.00004 0.00083 -0.00277 -0.00197 1.01054 D3 3.10642 -0.00002 0.00036 -0.00198 -0.00167 3.10475 D4 -3.09618 -0.00001 0.00029 -0.00292 -0.00265 -3.09883 D5 -1.01044 0.00002 0.00117 -0.00279 -0.00161 -1.01206 D6 1.08347 0.00004 0.00071 -0.00200 -0.00132 1.08215 D7 1.02301 0.00002 0.00023 -0.00387 -0.00366 1.01935 D8 3.10875 0.00005 0.00111 -0.00374 -0.00262 3.10613 D9 -1.08052 0.00008 0.00064 -0.00295 -0.00233 -1.08285 D10 -0.77101 -0.00006 0.00733 -0.00210 0.00518 -0.76583 D11 1.29394 0.00001 0.00769 -0.00159 0.00606 1.30000 D12 -2.92317 0.00010 0.00678 -0.00042 0.00632 -2.91685 D13 -1.32173 0.00031 0.00330 0.00461 0.00796 -1.31377 D14 0.98647 0.00015 0.00989 0.00042 0.01038 0.99685 D15 2.87573 0.00015 0.00367 0.00410 0.00778 2.88352 D16 -1.09925 -0.00001 0.01027 -0.00009 0.01020 -1.08905 D17 0.85727 0.00004 0.00408 0.00395 0.00803 0.86530 D18 -3.11771 -0.00012 0.01068 -0.00024 0.01045 -3.10726 D19 -1.11508 -0.00008 0.00315 -0.00297 0.00017 -1.11491 D20 0.96687 -0.00006 0.00330 -0.00280 0.00048 0.96735 D21 3.08698 -0.00010 0.00301 -0.00323 -0.00024 3.08674 D22 1.02127 0.00006 0.00309 -0.00348 -0.00036 1.02091 D23 3.10322 0.00008 0.00323 -0.00331 -0.00005 3.10317 D24 -1.05985 0.00005 0.00294 -0.00374 -0.00077 -1.06062 D25 3.02133 -0.00002 0.00231 -0.00342 -0.00112 3.02022 D26 -1.17990 0.00000 0.00246 -0.00326 -0.00081 -1.18071 D27 0.94021 -0.00003 0.00217 -0.00369 -0.00153 0.93868 D28 -3.12920 0.00001 0.00645 0.00102 0.00749 -3.12171 D29 -0.98990 -0.00004 0.00652 0.00064 0.00718 -0.98272 D30 1.07696 -0.00003 0.00633 0.00090 0.00725 1.08421 D31 -1.16501 0.00007 0.00577 0.00013 0.00622 -1.15880 D32 0.97429 0.00002 0.00585 -0.00026 0.00590 0.98019 D33 3.04115 0.00004 0.00565 0.00001 0.00597 3.04712 D34 2.24929 0.00011 0.02077 0.00086 0.02130 2.27059 D35 -1.89459 0.00006 0.02084 0.00048 0.02099 -1.87361 D36 0.17226 0.00008 0.02065 0.00074 0.02106 0.19332 D37 -0.31412 0.00025 0.02408 0.00403 0.02786 -0.28626 D38 -2.23895 0.00032 0.03042 0.00466 0.03498 -2.20397 D39 1.49629 -0.00004 0.01099 0.00225 0.01330 1.50960 D40 -0.32825 -0.00029 -0.03831 0.00164 -0.03675 -0.36501 D41 -1.75050 0.00008 -0.03223 0.00213 -0.03033 -1.78084 D42 -2.98928 0.00008 -0.00081 0.00439 0.00419 -2.98510 D43 -1.76975 0.00008 -0.01203 -0.00122 -0.01333 -1.78308 D44 2.39948 0.00010 -0.01238 -0.00015 -0.01256 2.38692 D45 0.33953 0.00024 -0.01252 0.00019 -0.01241 0.32712 D46 1.20080 -0.00010 -0.01604 -0.00337 -0.01939 1.18140 D47 -0.73618 -0.00001 -0.01182 -0.00307 -0.01479 -0.75098 D48 2.98663 -0.00005 -0.00476 -0.00098 -0.00577 2.98087 D49 -1.23329 -0.00009 -0.00371 -0.00210 -0.00578 -1.23907 D50 0.92183 -0.00042 -0.00411 -0.00387 -0.00798 0.91385 D51 0.62338 0.00015 -0.01272 0.00369 -0.00900 0.61438 D52 2.68665 0.00011 -0.01166 0.00257 -0.00901 2.67764 D53 -1.44142 -0.00022 -0.01207 0.00080 -0.01122 -1.45263 D54 0.46882 0.00018 -0.01918 -0.00362 -0.02282 0.44600 D55 2.56624 0.00002 -0.01994 -0.00596 -0.02591 2.54034 D56 2.82459 0.00008 -0.01666 -0.00353 -0.02028 2.80431 D57 -1.36118 -0.00008 -0.01742 -0.00587 -0.02336 -1.38454 D58 1.26532 0.00003 0.03295 -0.00016 0.03289 1.29821 D59 -0.77704 -0.00025 0.03306 -0.00275 0.03040 -0.74664 D60 -2.84958 -0.00001 0.03217 -0.00019 0.03201 -2.81757 D61 0.05965 -0.00001 -0.01846 0.00072 -0.01773 0.04192 D62 -2.00627 -0.00001 -0.01904 0.00106 -0.01798 -2.02425 D63 -2.02971 0.00014 0.02393 0.01074 0.03468 -1.99503 D64 -0.07671 0.00000 0.02584 0.00881 0.03462 -0.04209 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.058207 0.001800 NO RMS Displacement 0.014698 0.001200 NO Predicted change in Energy=-3.793193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079725 -0.879640 -0.233738 2 8 0 3.285205 -0.690096 -0.571615 3 6 0 3.131747 0.719165 -0.533474 4 1 0 4.065552 1.219647 -0.264935 5 1 0 2.775714 1.112505 -1.488924 6 1 0 2.383804 0.940027 0.227418 7 6 0 -0.143868 -0.413111 -1.341477 8 1 0 -0.576057 -0.651760 -2.312685 9 1 0 -0.001901 0.666541 -1.275029 10 1 0 0.832807 -0.890644 -1.267990 11 8 0 -2.308954 -0.228722 -0.307976 12 1 0 -2.174846 0.719595 -0.474210 13 1 0 3.874565 -0.917393 -1.290205 14 8 0 -0.528335 -0.509015 1.047106 15 6 0 0.565138 -1.267747 1.537854 16 1 0 0.936724 -0.739901 2.414634 17 1 0 0.249800 -2.267830 1.839903 18 1 0 1.373793 -1.339380 0.807280 19 6 0 -1.359860 -2.370567 -0.298590 20 1 0 -1.885960 -2.589204 -1.226412 21 1 0 -0.440079 -2.952891 -0.284824 22 1 0 -1.986366 -2.670537 0.541441 23 8 0 -2.003056 2.568411 -0.589198 24 1 0 -1.629783 2.896224 -1.407739 25 1 0 -1.293587 2.636252 0.074570 26 8 0 -0.032164 2.196283 1.306357 27 1 0 -0.189334 2.484776 2.205699 28 1 0 -0.193485 1.234567 1.298724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.382089 0.000000 3 C 4.514700 1.418105 0.000000 4 H 5.557144 2.085692 1.092971 0.000000 5 H 4.517582 2.085763 1.092869 1.781379 0.000000 6 H 3.939529 2.026889 1.089567 1.774507 1.768947 7 C 1.523339 3.525330 3.558732 4.641558 3.297454 8 H 2.151193 4.235816 4.335071 5.407400 3.876285 9 H 2.153292 3.624958 3.220624 4.227338 2.821308 10 H 2.174300 2.557227 2.901056 3.988745 2.799340 11 O 1.392914 5.619340 5.527257 6.537121 5.389561 12 H 1.953118 5.639935 5.306924 6.263897 5.068733 13 H 5.065821 0.956755 1.950062 2.377939 2.316776 14 O 1.442898 4.146823 4.171674 5.080701 4.469621 15 C 2.448415 3.490316 3.850416 4.657260 4.440003 16 H 3.331586 3.799411 3.954534 4.561741 4.695855 17 H 2.827489 4.185493 4.781284 5.581469 5.374756 18 H 2.704594 2.444672 3.020866 3.865725 3.640011 19 C 1.518402 4.947237 5.456752 6.505833 5.536394 20 H 2.134953 5.547641 6.050030 7.131078 5.958420 21 H 2.170283 4.368093 5.128720 6.140943 5.321525 22 H 2.151792 5.740253 6.232223 7.239439 6.411801 23 O 3.587192 6.211592 5.457932 6.225136 5.076003 24 H 3.992242 6.141491 5.308116 6.045971 4.753593 25 H 3.535858 5.696270 4.860918 5.553594 4.617957 26 O 3.595912 4.781517 3.946795 4.496004 4.107596 27 H 4.250052 5.464953 4.652959 5.080221 4.932025 28 H 2.757487 4.393607 3.831418 4.537031 4.074558 6 7 8 9 10 6 H 0.000000 7 C 3.268263 0.000000 8 H 4.212682 1.089489 0.000000 9 H 2.832619 1.090971 1.773219 0.000000 10 H 2.827223 1.089649 1.770128 1.766808 0.000000 11 O 4.865655 2.406183 2.683421 2.656912 3.351184 12 H 4.617592 2.481943 2.795841 2.316423 3.502704 13 H 2.824103 4.050276 4.574283 4.187608 3.041957 14 O 3.354425 2.421227 3.363160 2.655442 2.712567 15 C 3.146276 3.086039 4.063055 3.460536 2.843697 16 H 3.114500 3.922096 4.964254 4.058658 3.687173 17 H 4.176653 3.703530 4.531855 4.286804 3.448991 18 H 2.559699 2.788983 3.742849 3.201915 2.191067 19 C 5.025110 2.529404 2.761380 3.467205 2.817392 20 H 5.727127 2.789894 2.578667 3.761903 3.206015 21 H 4.836478 2.766721 3.070165 3.777935 2.615286 22 H 5.677426 3.469315 3.769677 4.286461 3.793388 23 O 4.750057 3.593323 3.921255 2.844661 4.524151 24 H 4.754927 3.628227 3.810178 2.763893 4.519320 25 H 4.052623 3.553260 4.126120 2.714707 4.331630 26 O 2.929026 3.719199 4.637310 3.000763 4.111516 27 H 3.594563 4.580641 5.513910 3.931485 4.950227 28 H 2.806577 3.112549 4.092293 2.642643 3.486807 11 12 13 14 15 11 O 0.000000 12 H 0.972071 0.000000 13 H 6.298805 6.319885 0.000000 14 O 2.255086 2.556341 5.001532 0.000000 15 C 3.570303 3.937694 4.367262 1.418517 0.000000 16 H 4.267123 4.489701 4.731622 2.017385 1.088779 17 H 3.913894 4.489848 4.975960 2.080253 1.091256 18 H 4.004994 4.298189 3.291106 2.089285 1.092150 19 C 2.342727 3.200647 5.522157 2.442888 2.879992 20 H 2.567942 3.405497 5.998556 3.367375 3.923684 21 H 3.303684 4.066010 4.875469 2.784665 2.678120 22 H 2.605385 3.544018 6.385840 2.655885 3.077471 23 O 2.827828 1.860337 6.869401 3.784553 5.082920 24 H 3.381721 2.430285 6.697413 4.339943 5.552734 25 H 3.063558 2.179760 6.418785 3.379962 4.564786 26 O 3.697363 3.153112 5.630244 2.762614 3.522764 27 H 4.263147 3.773597 6.349124 3.228010 3.885444 28 H 3.032805 2.708188 5.280390 1.793186 2.625693 16 17 18 19 20 16 H 0.000000 17 H 1.771087 0.000000 18 H 1.770308 1.786530 0.000000 19 C 3.910876 2.678565 3.123964 0.000000 20 H 4.964341 3.750605 4.040291 1.088778 0.000000 21 H 3.752331 2.336602 2.662000 1.088709 1.763357 22 H 3.972488 2.616986 3.623992 1.090020 1.772569 23 O 5.348854 5.862177 5.350148 4.989154 5.198148 24 H 5.866763 6.383374 5.645186 5.389078 5.494399 25 H 4.674249 5.435851 4.843287 5.021143 5.417458 26 O 3.284540 4.504718 3.837539 5.019438 5.722969 27 H 3.422018 4.786848 4.361549 5.587123 6.356351 28 H 2.534000 3.571577 3.053372 4.112035 4.884875 21 22 23 24 25 21 H 0.000000 22 H 1.775793 0.000000 23 O 5.746331 5.359589 0.000000 24 H 6.073589 5.908915 0.957499 0.000000 25 H 5.665348 5.372143 0.973928 1.542029 0.000000 26 O 5.404836 5.299994 2.759714 3.226240 1.817158 27 H 5.986135 5.707567 3.332871 3.911664 2.405001 28 H 4.483664 4.363225 2.935632 3.485541 2.161828 26 27 28 26 O 0.000000 27 H 0.957468 0.000000 28 H 0.975183 1.544553 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934956 -1.037590 -0.228442 2 8 0 3.365286 -0.228173 -0.463955 3 6 0 3.009378 1.144445 -0.480377 4 1 0 3.852915 1.783345 -0.206812 5 1 0 2.629111 1.451246 -1.457941 6 1 0 2.215026 1.278773 0.253187 7 6 0 -0.043378 -0.475998 -1.328563 8 1 0 -0.407473 -0.805729 -2.301033 9 1 0 -0.060445 0.614396 -1.297479 10 1 0 0.989259 -0.804301 -1.213609 11 8 0 -2.242348 -0.574460 -0.356683 12 1 0 -2.241321 0.377471 -0.553529 13 1 0 4.002444 -0.390501 -1.158981 14 8 0 -0.481216 -0.550160 1.051591 15 6 0 0.694981 -1.126263 1.596436 16 1 0 0.960302 -0.522348 2.462653 17 1 0 0.518094 -2.151316 1.926310 18 1 0 1.526986 -1.103245 0.889307 19 6 0 -0.995363 -2.554681 -0.246581 20 1 0 -1.456528 -2.876847 -1.178769 21 1 0 -0.002125 -2.996772 -0.188940 22 1 0 -1.596947 -2.915277 0.587811 23 8 0 -2.334255 2.227025 -0.730635 24 1 0 -1.987802 2.579132 -1.550876 25 1 0 -1.662108 2.418202 -0.052250 26 8 0 -0.387840 2.205384 1.225644 27 1 0 -0.611724 2.496667 2.109825 28 1 0 -0.408660 1.230694 1.248593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0121984 0.7206010 0.5549116 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.7407048301 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 642.7214603840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.16D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000321 0.000863 -0.001192 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12241200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1306 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1211 848. Error on total polarization charges = 0.01378 SCF Done: E(RwB97XD) = -577.600857843 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007391 0.000637698 -0.000789832 2 8 0.000533159 0.000093143 -0.000215512 3 6 -0.000570108 -0.000770998 0.000263670 4 1 -0.000147817 0.000031176 -0.000104561 5 1 0.000036644 0.000040845 0.000157181 6 1 0.000249763 0.000063952 -0.000186545 7 6 0.000350464 0.000148439 0.000023283 8 1 0.000093491 0.000018599 0.000229297 9 1 0.000007403 -0.000281846 -0.000154881 10 1 -0.000464895 -0.000016013 -0.000099974 11 8 0.000817426 -0.000510402 0.000243749 12 1 -0.000103795 0.000952797 -0.000134994 13 1 0.000058538 0.000335536 0.000197298 14 8 0.000258280 -0.000373976 0.001008146 15 6 -0.000147651 0.001350600 -0.000193126 16 1 -0.000129160 -0.000206671 -0.000100239 17 1 0.000153779 -0.000003938 -0.000142862 18 1 -0.000076645 -0.000557044 0.000021544 19 6 0.000111348 -0.000290660 -0.000015542 20 1 0.000101818 0.000059091 0.000238637 21 1 -0.000177573 0.000148058 0.000030638 22 1 0.000142685 0.000031406 -0.000156559 23 8 -0.000437713 -0.000613442 -0.000149074 24 1 -0.000021832 -0.000058142 0.000076105 25 1 0.000774063 -0.000090712 0.000475613 26 8 -0.000072574 0.000742754 -0.000083050 27 1 -0.000100738 -0.000084128 -0.000140662 28 1 -0.000230970 -0.000796122 -0.000297749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350600 RMS 0.000389868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683860 RMS 0.000191927 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -5.49D-05 DEPred=-3.79D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.8996D-01 4.5222D-01 Trust test= 1.45D+00 RLast= 1.51D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00131 0.00328 0.00435 0.00471 0.00671 Eigenvalues --- 0.00790 0.00917 0.01428 0.01702 0.01715 Eigenvalues --- 0.02191 0.02337 0.02805 0.03079 0.03617 Eigenvalues --- 0.03988 0.04535 0.04812 0.05161 0.05377 Eigenvalues --- 0.05589 0.05682 0.05698 0.05881 0.06222 Eigenvalues --- 0.06722 0.06811 0.06851 0.07191 0.07676 Eigenvalues --- 0.07962 0.08221 0.08947 0.09285 0.09726 Eigenvalues --- 0.10062 0.11171 0.11277 0.11420 0.11582 Eigenvalues --- 0.12279 0.12851 0.13553 0.15339 0.15922 Eigenvalues --- 0.15998 0.16002 0.16003 0.16006 0.16089 Eigenvalues --- 0.16980 0.17375 0.21217 0.21932 0.28178 Eigenvalues --- 0.30164 0.31957 0.32907 0.33131 0.33184 Eigenvalues --- 0.33538 0.33720 0.33763 0.33792 0.33837 Eigenvalues --- 0.33898 0.33908 0.34403 0.37513 0.42125 Eigenvalues --- 0.44203 0.47410 0.48742 0.49916 0.50528 Eigenvalues --- 0.54645 0.54814 0.55056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-6.64353664D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78366 -0.08349 -0.97225 0.01240 0.25968 Iteration 1 RMS(Cart)= 0.01523829 RMS(Int)= 0.00027440 Iteration 2 RMS(Cart)= 0.00025326 RMS(Int)= 0.00010963 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87869 0.00001 -0.00043 0.00038 -0.00002 2.87867 R2 2.63223 -0.00068 -0.00006 -0.00126 -0.00128 2.63094 R3 2.72668 0.00033 -0.00153 0.00127 -0.00023 2.72645 R4 2.86936 0.00002 -0.00020 0.00050 0.00031 2.86967 R5 2.67983 -0.00058 -0.00162 -0.00037 -0.00199 2.67784 R6 4.83246 0.00022 0.04690 0.00165 0.04854 4.88100 R7 1.80801 -0.00019 -0.00087 0.00047 -0.00040 1.80760 R8 4.61976 -0.00010 0.03519 -0.00385 0.03133 4.65109 R9 2.06542 -0.00014 -0.00142 0.00103 -0.00039 2.06503 R10 2.06522 -0.00013 -0.00126 0.00091 -0.00034 2.06488 R11 2.05898 -0.00029 -0.00204 0.00096 -0.00109 2.05790 R12 2.05884 -0.00025 -0.00188 0.00094 -0.00093 2.05790 R13 2.06164 -0.00029 -0.00178 0.00083 -0.00095 2.06068 R14 2.05914 -0.00018 -0.00208 0.00101 -0.00108 2.05806 R15 1.83695 0.00032 -0.00119 0.00082 -0.00033 1.83661 R16 3.51553 -0.00062 0.02093 -0.01066 0.01031 3.52584 R17 2.68061 -0.00057 -0.00134 -0.00057 -0.00189 2.67872 R18 3.38863 -0.00032 0.01070 -0.00618 0.00448 3.39311 R19 2.05749 -0.00023 -0.00173 0.00089 -0.00084 2.05665 R20 2.06217 -0.00008 -0.00126 0.00111 -0.00015 2.06202 R21 2.06386 -0.00010 -0.00118 0.00095 -0.00026 2.06361 R22 2.05749 -0.00026 -0.00191 0.00098 -0.00093 2.05656 R23 2.05736 -0.00023 -0.00184 0.00100 -0.00084 2.05652 R24 2.05984 -0.00021 -0.00158 0.00084 -0.00074 2.05910 R25 1.80941 -0.00010 -0.00047 0.00033 -0.00014 1.80927 R26 1.84046 0.00041 -0.00031 0.00052 0.00020 1.84066 R27 3.43393 -0.00051 0.01444 -0.00847 0.00595 3.43988 R28 1.80935 -0.00014 -0.00076 0.00050 -0.00025 1.80910 R29 1.84283 0.00053 0.00003 0.00040 0.00039 1.84321 A1 1.93936 0.00013 0.00127 0.00015 0.00145 1.94081 A2 1.90930 0.00003 0.00197 -0.00049 0.00149 1.91079 A3 1.96384 -0.00013 -0.00208 0.00055 -0.00156 1.96228 A4 1.83849 -0.00008 -0.00129 0.00035 -0.00094 1.83756 A5 1.86896 0.00011 0.00085 0.00041 0.00125 1.87021 A6 1.93974 -0.00005 -0.00070 -0.00096 -0.00166 1.93808 A7 1.55228 -0.00056 -0.01674 -0.00180 -0.01879 1.53349 A8 1.89964 0.00015 -0.00056 0.00002 -0.00049 1.89915 A9 1.73570 -0.00055 -0.02343 -0.00315 -0.02663 1.70907 A10 1.94721 0.00019 0.00470 -0.00040 0.00459 1.95180 A11 0.90581 0.00001 -0.01298 0.00029 -0.01279 0.89302 A12 2.57209 0.00034 0.01377 0.00238 0.01561 2.58770 A13 1.94895 0.00009 0.00077 0.00013 0.00089 1.94984 A14 1.94917 0.00009 0.00064 0.00029 0.00093 1.95010 A15 1.86974 0.00015 0.00145 0.00035 0.00180 1.87154 A16 1.90533 -0.00012 -0.00117 -0.00031 -0.00148 1.90385 A17 1.89873 -0.00011 -0.00085 -0.00036 -0.00121 1.89752 A18 1.89014 -0.00010 -0.00088 -0.00011 -0.00099 1.88915 A19 1.91500 0.00002 -0.00046 -0.00004 -0.00048 1.91452 A20 1.91636 0.00006 0.00302 -0.00103 0.00204 1.91840 A21 1.94700 0.00002 -0.00124 0.00063 -0.00077 1.94623 A22 1.89937 -0.00004 0.00006 -0.00022 -0.00018 1.89919 A23 1.89619 -0.00004 -0.00118 0.00022 -0.00087 1.89532 A24 1.88910 -0.00002 -0.00021 0.00044 0.00025 1.88934 A25 2.57470 -0.00029 -0.00314 -0.00119 -0.00454 2.57016 A26 1.92117 0.00027 0.00307 -0.00104 0.00207 1.92325 A27 2.05363 0.00001 -0.00072 0.00111 0.00030 2.05393 A28 2.03272 -0.00016 0.00160 -0.00225 -0.00066 2.03207 A29 1.90455 0.00004 0.00003 -0.00015 0.00000 1.90455 A30 1.85706 -0.00003 0.00129 -0.00009 0.00131 1.85837 A31 1.94249 0.00005 -0.00109 0.00075 -0.00031 1.94218 A32 1.95457 0.00023 0.00393 -0.00030 0.00338 1.95794 A33 1.89655 -0.00002 -0.00074 -0.00008 -0.00084 1.89572 A34 1.89419 0.00011 0.00118 -0.00019 0.00106 1.89525 A35 1.91665 -0.00034 -0.00444 -0.00012 -0.00448 1.91218 A36 2.78993 -0.00042 -0.00570 -0.00211 -0.00783 2.78209 A37 1.89940 0.00001 0.00054 0.00018 0.00073 1.90012 A38 1.94850 -0.00006 -0.00082 0.00011 -0.00071 1.94780 A39 1.92127 0.00004 0.00052 -0.00045 0.00007 1.92134 A40 1.88767 0.00003 0.00026 0.00010 0.00036 1.88803 A41 1.90047 -0.00001 0.00004 0.00002 0.00005 1.90053 A42 1.90566 -0.00001 -0.00052 0.00004 -0.00048 1.90518 A43 2.01427 -0.00005 0.00251 -0.00085 0.00166 2.01593 A44 1.66531 0.00004 -0.00557 0.00165 -0.00398 1.66132 A45 1.84917 -0.00001 -0.00093 0.00009 -0.00086 1.84832 A46 2.82661 -0.00003 -0.00056 0.00028 -0.00041 2.82620 A47 2.03735 -0.00007 -0.00335 -0.00086 -0.00413 2.03322 A48 1.68971 -0.00012 0.00362 -0.00207 0.00132 1.69103 A49 1.85183 -0.00004 -0.00156 -0.00035 -0.00188 1.84994 A50 3.19266 -0.00008 -0.00278 0.00000 -0.00277 3.18989 A51 3.10626 0.00008 0.00426 -0.00068 0.00367 3.10993 A52 3.25096 0.00002 -0.00274 0.00092 -0.00177 3.24919 A53 3.00398 0.00017 0.00246 0.00259 0.00486 3.00884 D1 -1.07624 -0.00004 -0.00483 -0.00063 -0.00549 -1.08173 D2 1.01054 -0.00004 -0.00319 -0.00156 -0.00475 1.00579 D3 3.10475 -0.00001 -0.00224 -0.00129 -0.00358 3.10116 D4 -3.09883 -0.00004 -0.00519 -0.00085 -0.00608 -3.10492 D5 -1.01206 -0.00004 -0.00354 -0.00178 -0.00534 -1.01740 D6 1.08215 -0.00001 -0.00259 -0.00151 -0.00418 1.07798 D7 1.01935 0.00010 -0.00429 0.00037 -0.00394 1.01541 D8 3.10613 0.00010 -0.00264 -0.00057 -0.00319 3.10293 D9 -1.08285 0.00013 -0.00169 -0.00030 -0.00203 -1.08488 D10 -0.76583 -0.00003 0.00257 0.00069 0.00323 -0.76259 D11 1.30000 0.00003 0.00483 0.00039 0.00521 1.30521 D12 -2.91685 -0.00002 0.00379 -0.00035 0.00343 -2.91342 D13 -1.31377 0.00020 0.01059 0.00040 0.01103 -1.30274 D14 0.99685 0.00010 0.01177 -0.00119 0.01062 1.00747 D15 2.88352 0.00007 0.00879 0.00028 0.00908 2.89259 D16 -1.08905 -0.00002 0.00998 -0.00130 0.00867 -1.08038 D17 0.86530 0.00002 0.00886 0.00008 0.00894 0.87424 D18 -3.10726 -0.00008 0.01004 -0.00151 0.00853 -3.09873 D19 -1.11491 -0.00009 -0.00058 -0.00119 -0.00179 -1.11670 D20 0.96735 -0.00008 -0.00041 -0.00088 -0.00130 0.96604 D21 3.08674 -0.00010 -0.00126 -0.00106 -0.00234 3.08440 D22 1.02091 0.00007 0.00029 -0.00039 -0.00009 1.02082 D23 3.10317 0.00008 0.00046 -0.00007 0.00039 3.10357 D24 -1.06062 0.00005 -0.00040 -0.00026 -0.00064 -1.06127 D25 3.02022 0.00000 -0.00113 -0.00023 -0.00135 3.01886 D26 -1.18071 0.00002 -0.00096 0.00008 -0.00087 -1.18158 D27 0.93868 -0.00001 -0.00181 -0.00010 -0.00191 0.93677 D28 -3.12171 0.00002 0.00718 0.00145 0.00859 -3.11312 D29 -0.98272 -0.00001 0.00668 0.00134 0.00799 -0.97473 D30 1.08421 0.00001 0.00688 0.00159 0.00843 1.09264 D31 -1.15880 0.00004 0.00603 0.00037 0.00670 -1.15210 D32 0.98019 0.00001 0.00553 0.00027 0.00609 0.98629 D33 3.04712 0.00004 0.00573 0.00052 0.00654 3.05366 D34 2.27059 0.00006 0.02073 0.00106 0.02154 2.29212 D35 -1.87361 0.00003 0.02023 0.00096 0.02093 -1.85268 D36 0.19332 0.00005 0.02043 0.00121 0.02138 0.21470 D37 -0.28626 0.00024 0.02953 0.00139 0.03072 -0.25554 D38 -2.20397 0.00028 0.03646 0.00217 0.03848 -2.16549 D39 1.50960 -0.00002 0.01546 -0.00126 0.01428 1.52387 D40 -0.36501 -0.00024 -0.03369 -0.00234 -0.03612 -0.40112 D41 -1.78084 0.00003 -0.02722 -0.00266 -0.03002 -1.81086 D42 -2.98510 0.00006 0.00674 0.00113 0.00846 -2.97663 D43 -1.78308 0.00013 -0.01437 0.00293 -0.01147 -1.79455 D44 2.38692 0.00012 -0.01222 0.00243 -0.00981 2.37710 D45 0.32712 0.00021 -0.01153 0.00233 -0.00926 0.31786 D46 1.18140 -0.00001 -0.01765 0.00275 -0.01488 1.16653 D47 -0.75098 0.00001 -0.01331 0.00189 -0.01140 -0.76237 D48 2.98087 -0.00006 -0.00456 -0.00030 -0.00489 2.97598 D49 -1.23907 -0.00007 -0.00527 -0.00003 -0.00527 -1.24434 D50 0.91385 -0.00030 -0.00899 0.00014 -0.00887 0.90498 D51 0.61438 0.00012 -0.00637 0.00216 -0.00420 0.61018 D52 2.67764 0.00011 -0.00707 0.00243 -0.00459 2.67305 D53 -1.45263 -0.00012 -0.01079 0.00261 -0.00819 -1.46082 D54 0.44600 0.00012 -0.02111 0.00181 -0.01929 0.42670 D55 2.54034 -0.00001 -0.02474 0.00036 -0.02437 2.51596 D56 2.80431 0.00005 -0.01927 0.00099 -0.01836 2.78595 D57 -1.38454 -0.00008 -0.02290 -0.00046 -0.02344 -1.40798 D58 1.29821 -0.00002 0.02960 0.00229 0.03200 1.33021 D59 -0.74664 -0.00018 0.02496 0.00268 0.02773 -0.71891 D60 -2.81757 -0.00003 0.02772 0.00296 0.03070 -2.78687 D61 0.04192 -0.00004 -0.01651 -0.00167 -0.01822 0.02370 D62 -2.02425 0.00000 -0.01688 -0.00141 -0.01828 -2.04253 D63 -1.99503 0.00010 0.03474 0.00201 0.03675 -1.95828 D64 -0.04209 -0.00004 0.03394 0.00009 0.03397 -0.00812 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.065175 0.001800 NO RMS Displacement 0.015223 0.001200 NO Predicted change in Energy=-3.341491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080793 -0.878990 -0.232204 2 8 0 3.309695 -0.688707 -0.578537 3 6 0 3.120247 0.714674 -0.526918 4 1 0 4.043752 1.238100 -0.267502 5 1 0 2.741224 1.106870 -1.473751 6 1 0 2.378055 0.911817 0.245215 7 6 0 -0.144755 -0.420111 -1.342963 8 1 0 -0.578315 -0.662989 -2.311955 9 1 0 0.001339 0.658889 -1.283527 10 1 0 0.829602 -0.900868 -1.268151 11 8 0 -2.306284 -0.222129 -0.303080 12 1 0 -2.169956 0.724882 -0.473855 13 1 0 3.899222 -0.893945 -1.303319 14 8 0 -0.525508 -0.511033 1.047588 15 6 0 0.571733 -1.267002 1.531245 16 1 0 0.948871 -0.739294 2.405177 17 1 0 0.259824 -2.267245 1.836028 18 1 0 1.375990 -1.342862 0.796457 19 6 0 -1.367007 -2.369042 -0.294335 20 1 0 -1.896861 -2.587382 -1.219509 21 1 0 -0.449451 -2.954076 -0.282438 22 1 0 -1.991166 -2.665632 0.548131 23 8 0 -1.987811 2.577387 -0.601270 24 1 0 -1.606055 2.898862 -1.418327 25 1 0 -1.282058 2.642637 0.066859 26 8 0 -0.037172 2.197673 1.318172 27 1 0 -0.214006 2.479835 2.215725 28 1 0 -0.194869 1.235238 1.303009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.408235 0.000000 3 C 4.502817 1.417051 0.000000 4 H 5.544752 2.085226 1.092764 0.000000 5 H 4.482510 2.085345 1.092688 1.780123 0.000000 6 H 3.924098 2.026868 1.088991 1.773100 1.767705 7 C 1.523327 3.548199 3.551606 4.631401 3.267668 8 H 2.150467 4.256997 4.331706 5.399763 3.854132 9 H 2.154382 3.641187 3.209852 4.208194 2.782776 10 H 2.173309 2.582914 2.899389 3.988389 2.779853 11 O 1.392235 5.642056 5.511347 6.515865 5.349210 12 H 1.953734 5.660015 5.290479 6.238281 5.026470 13 H 5.093924 0.956543 1.948655 2.374746 2.318030 14 O 1.442775 4.169488 4.156075 5.066267 4.432415 15 C 2.447682 3.504575 3.828577 4.643915 4.401359 16 H 3.330890 3.805075 3.927605 4.542201 4.654775 17 H 2.828796 4.198049 4.759976 5.570492 5.338223 18 H 2.703535 2.461248 3.004532 3.861390 3.608171 19 C 1.518563 4.977534 5.449665 6.502962 5.509133 20 H 2.135262 5.578892 6.046042 7.129622 5.934978 21 H 2.169585 4.398949 5.124670 6.145196 5.300086 22 H 2.151694 5.768599 6.221635 7.233575 6.380853 23 O 3.592413 6.223460 5.437599 6.187475 5.028660 24 H 3.994365 6.143330 5.282349 6.000238 4.702462 25 H 3.540029 5.709518 4.842510 5.518042 4.573715 26 O 3.599814 4.809388 3.946256 4.482085 4.087073 27 H 4.245631 5.501275 4.664239 5.082994 4.922464 28 H 2.758931 4.418569 3.822252 4.520224 4.043206 6 7 8 9 10 6 H 0.000000 7 C 3.265105 0.000000 8 H 4.214173 1.088995 0.000000 9 H 2.837217 1.090466 1.772293 0.000000 10 H 2.823793 1.089080 1.768713 1.766096 0.000000 11 O 4.850721 2.406816 2.686227 2.657554 3.350497 12 H 4.608298 2.483506 2.799664 2.318286 3.503044 13 H 2.823593 4.071835 4.595544 4.195852 3.069830 14 O 3.331514 2.422391 3.363393 2.660899 2.711262 15 C 3.108686 3.080853 4.056801 3.457940 2.834990 16 H 3.071510 3.917455 4.958776 4.057003 3.678814 17 H 4.138118 3.698861 4.525691 4.284938 3.439122 18 H 2.528157 2.782311 3.734135 3.197343 2.180942 19 C 5.008058 2.528211 2.757434 3.466877 2.815838 20 H 5.715305 2.789655 2.575905 3.761055 3.206290 21 H 4.818541 2.763789 3.063434 3.776097 2.612139 22 H 5.655085 3.468117 3.766539 4.286897 3.790779 23 O 4.748836 3.596103 3.925959 2.846547 4.525571 24 H 4.752773 3.627211 3.813345 2.760320 4.515852 25 H 4.052651 3.558298 4.132938 2.721380 4.335641 26 O 2.939045 3.734435 4.653390 3.022942 4.128113 27 H 3.613914 4.591160 5.523582 3.950568 4.965447 28 H 2.800619 3.121516 4.101007 2.657225 3.496191 11 12 13 14 15 11 O 0.000000 12 H 0.971895 0.000000 13 H 6.321402 6.335893 0.000000 14 O 2.253649 2.558610 5.025099 0.000000 15 C 3.569242 3.937624 4.387039 1.417516 0.000000 16 H 4.265929 4.489958 4.741459 2.017163 1.088332 17 H 3.917039 4.493574 4.998667 2.079102 1.091176 18 H 4.003020 4.296858 3.313199 2.090622 1.092015 19 C 2.343407 3.201456 5.561217 2.441532 2.882004 20 H 2.569415 3.406123 6.038984 3.366239 3.924794 21 H 3.303301 4.065897 4.919074 2.782664 2.679269 22 H 2.606639 3.545702 6.423660 2.653282 3.080767 23 O 2.833307 1.865793 6.870238 3.794127 5.087063 24 H 3.387430 2.436432 6.686306 4.344617 5.549519 25 H 3.064764 2.181403 6.421096 3.388190 4.567959 26 O 3.692257 3.151069 5.650267 2.765641 3.524222 27 H 4.245305 3.760245 6.378457 3.225968 3.889047 28 H 3.026799 2.705305 5.299806 1.795556 2.626971 16 17 18 19 20 16 H 0.000000 17 H 1.770127 0.000000 18 H 1.770510 1.783540 0.000000 19 C 3.912383 2.682422 3.125205 0.000000 20 H 4.965075 3.753676 4.040359 1.088285 0.000000 21 H 3.752844 2.337243 2.663130 1.088263 1.762828 22 H 3.975326 2.623804 3.626172 1.089628 1.771883 23 O 5.353802 5.870497 5.351369 4.994674 5.202435 24 H 5.863703 6.384433 5.638270 5.391782 5.497542 25 H 4.677846 5.441902 4.845796 5.025396 5.420870 26 O 3.283236 4.504650 3.847675 5.022303 5.726693 27 H 3.427969 4.785755 4.376691 5.580450 6.348978 28 H 2.534106 3.571868 3.061175 4.112937 4.885929 21 22 23 24 25 21 H 0.000000 22 H 1.774805 0.000000 23 O 5.750242 5.367530 0.000000 24 H 6.073291 5.914293 0.957427 0.000000 25 H 5.669078 5.377004 0.974033 1.541558 0.000000 26 O 5.410401 5.297432 2.762866 3.231329 1.820307 27 H 5.985286 5.693417 3.330370 3.914041 2.405175 28 H 4.486514 4.360425 2.939776 3.487802 2.165830 26 27 28 26 O 0.000000 27 H 0.957334 0.000000 28 H 0.975387 1.543515 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936162 -1.040082 -0.227782 2 8 0 3.387984 -0.217670 -0.468482 3 6 0 2.994154 1.143550 -0.472166 4 1 0 3.822973 1.805006 -0.208219 5 1 0 2.591010 1.445476 -1.441848 6 1 0 2.207907 1.253913 0.273178 7 6 0 -0.043694 -0.484158 -1.330041 8 1 0 -0.407355 -0.818804 -2.300439 9 1 0 -0.058608 0.605934 -1.305693 10 1 0 0.987677 -0.813861 -1.213145 11 8 0 -2.241693 -0.573063 -0.353485 12 1 0 -2.239962 0.377787 -0.554632 13 1 0 4.023011 -0.356969 -1.170130 14 8 0 -0.479893 -0.554007 1.051729 15 6 0 0.700693 -1.124733 1.590097 16 1 0 0.969873 -0.519811 2.453855 17 1 0 0.529028 -2.149756 1.922550 18 1 0 1.529461 -1.104883 0.879289 19 6 0 -0.999695 -2.557233 -0.243635 20 1 0 -1.463492 -2.880380 -1.173599 21 1 0 -0.007341 -3.000376 -0.187298 22 1 0 -1.599281 -2.915403 0.592726 23 8 0 -2.326474 2.231946 -0.743821 24 1 0 -1.970988 2.579899 -1.561882 25 1 0 -1.658544 2.421426 -0.060661 26 8 0 -0.400815 2.204274 1.237215 27 1 0 -0.644274 2.485773 2.119244 28 1 0 -0.415747 1.229124 1.252614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0101965 0.7192326 0.5541119 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.5220092121 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 642.5027392238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000098 0.000390 -0.000689 Ang= -0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12301875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 2011 78. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 2002 141. Error on total polarization charges = 0.01378 SCF Done: E(RwB97XD) = -577.600909999 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762867 0.000379891 -0.000653708 2 8 0.000278637 -0.000286514 -0.000038484 3 6 -0.000356015 -0.000096067 0.000057998 4 1 0.000053498 0.000030378 -0.000011955 5 1 -0.000016387 0.000012827 -0.000024111 6 1 -0.000011534 0.000006762 0.000090088 7 6 0.000110667 0.000134721 0.000206999 8 1 -0.000044757 -0.000024827 -0.000051316 9 1 -0.000023505 0.000017522 -0.000025635 10 1 -0.000090015 -0.000168774 -0.000145697 11 8 0.000350672 -0.000486639 0.000057730 12 1 0.000130272 0.000962385 -0.000192371 13 1 0.000155474 0.000218002 0.000024526 14 8 0.000472299 0.000247051 0.000725825 15 6 -0.000078334 0.000432370 0.000013742 16 1 0.000009076 0.000025444 0.000044880 17 1 0.000011698 -0.000115163 -0.000002807 18 1 -0.000060949 -0.000184590 -0.000118190 19 6 0.000026731 0.000009221 0.000100589 20 1 -0.000033157 0.000002050 -0.000050895 21 1 0.000072090 -0.000022919 0.000000701 22 1 -0.000026317 -0.000004146 0.000040699 23 8 -0.000189234 -0.000729663 0.000081814 24 1 -0.000049941 -0.000046336 -0.000046743 25 1 0.000553185 -0.000143227 0.000494960 26 8 -0.000113021 0.000316165 -0.000264025 27 1 -0.000107078 0.000060484 0.000004060 28 1 -0.000261191 -0.000546409 -0.000318674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962385 RMS 0.000265805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744847 RMS 0.000140576 Search for a local minimum. Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.22D-05 DEPred=-3.34D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.8996D-01 4.3778D-01 Trust test= 1.56D+00 RLast= 1.46D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00106 0.00330 0.00435 0.00469 0.00671 Eigenvalues --- 0.00779 0.00918 0.01392 0.01692 0.01717 Eigenvalues --- 0.02169 0.02289 0.02760 0.03010 0.03551 Eigenvalues --- 0.03989 0.04417 0.04815 0.04997 0.05344 Eigenvalues --- 0.05410 0.05599 0.05874 0.06073 0.06224 Eigenvalues --- 0.06415 0.06718 0.06829 0.07119 0.07632 Eigenvalues --- 0.07959 0.08150 0.08292 0.09223 0.09382 Eigenvalues --- 0.09997 0.11111 0.11291 0.11390 0.11583 Eigenvalues --- 0.11882 0.12980 0.13346 0.15343 0.15938 Eigenvalues --- 0.15998 0.16001 0.16006 0.16028 0.16086 Eigenvalues --- 0.17046 0.17713 0.21236 0.22038 0.28184 Eigenvalues --- 0.30166 0.31948 0.32957 0.33150 0.33187 Eigenvalues --- 0.33520 0.33721 0.33764 0.33794 0.33843 Eigenvalues --- 0.33893 0.33912 0.34789 0.39086 0.42100 Eigenvalues --- 0.44786 0.46940 0.48834 0.50151 0.50272 Eigenvalues --- 0.54729 0.54874 0.55372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.91820684D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27754 -2.00000 0.70385 0.14342 -0.14324 RFO-DIIS coefs: 0.01843 Iteration 1 RMS(Cart)= 0.01932278 RMS(Int)= 0.00042435 Iteration 2 RMS(Cart)= 0.00041066 RMS(Int)= 0.00011328 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00011328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87867 -0.00004 0.00008 -0.00015 -0.00000 2.87867 R2 2.63094 -0.00048 -0.00142 -0.00109 -0.00251 2.62843 R3 2.72645 0.00052 0.00053 0.00098 0.00155 2.72800 R4 2.86967 0.00001 0.00025 0.00008 0.00033 2.87000 R5 2.67784 0.00001 -0.00158 -0.00016 -0.00174 2.67610 R6 4.88100 0.00013 0.03245 0.02561 0.05805 4.93905 R7 1.80760 0.00003 -0.00026 0.00005 -0.00020 1.80740 R8 4.65109 -0.00003 0.01754 0.01583 0.03332 4.68440 R9 2.06503 0.00006 -0.00020 0.00020 0.00001 2.06503 R10 2.06488 0.00003 -0.00018 0.00011 -0.00007 2.06481 R11 2.05790 0.00007 -0.00069 0.00013 -0.00056 2.05734 R12 2.05790 0.00007 -0.00060 0.00015 -0.00045 2.05745 R13 2.06068 0.00001 -0.00069 0.00009 -0.00060 2.06008 R14 2.05806 0.00010 -0.00070 0.00015 -0.00055 2.05752 R15 1.83661 0.00024 0.00022 0.00002 0.00022 1.83684 R16 3.52584 -0.00074 0.00088 -0.00513 -0.00425 3.52159 R17 2.67872 -0.00016 -0.00154 -0.00062 -0.00214 2.67658 R18 3.39311 -0.00039 -0.00059 -0.00327 -0.00385 3.38926 R19 2.05665 0.00005 -0.00054 0.00012 -0.00042 2.05623 R20 2.06202 0.00010 0.00007 0.00018 0.00024 2.06226 R21 2.06361 0.00005 -0.00014 0.00012 -0.00008 2.06353 R22 2.05656 0.00006 -0.00062 0.00017 -0.00045 2.05611 R23 2.05652 0.00007 -0.00049 0.00007 -0.00042 2.05610 R24 2.05910 0.00005 -0.00048 0.00012 -0.00036 2.05874 R25 1.80927 0.00000 -0.00008 0.00006 -0.00003 1.80925 R26 1.84066 0.00019 0.00048 0.00019 0.00068 1.84134 R27 3.43988 -0.00058 -0.00085 -0.00402 -0.00486 3.43502 R28 1.80910 0.00004 -0.00018 0.00018 -0.00000 1.80910 R29 1.84321 0.00021 0.00050 0.00033 0.00084 1.84406 A1 1.94081 0.00002 0.00145 -0.00034 0.00114 1.94196 A2 1.91079 -0.00008 0.00099 0.00026 0.00128 1.91206 A3 1.96228 0.00008 -0.00116 0.00018 -0.00103 1.96125 A4 1.83756 0.00004 -0.00056 0.00001 -0.00056 1.83699 A5 1.87021 -0.00002 0.00131 0.00002 0.00133 1.87154 A6 1.93808 -0.00004 -0.00198 -0.00015 -0.00214 1.93593 A7 1.53349 -0.00038 -0.01335 -0.00906 -0.02263 1.51086 A8 1.89915 0.00011 -0.00025 -0.00027 -0.00040 1.89875 A9 1.70907 -0.00042 -0.01902 -0.01478 -0.03380 1.67527 A10 1.95180 0.00010 0.00298 0.00194 0.00525 1.95705 A11 0.89302 0.00006 -0.00828 -0.00538 -0.01375 0.87927 A12 2.58770 0.00028 0.01104 0.00942 0.01987 2.60757 A13 1.94984 -0.00000 0.00069 0.00006 0.00075 1.95059 A14 1.95010 0.00001 0.00077 0.00028 0.00105 1.95115 A15 1.87154 -0.00001 0.00138 0.00013 0.00150 1.87304 A16 1.90385 -0.00001 -0.00118 -0.00033 -0.00151 1.90234 A17 1.89752 -0.00000 -0.00103 -0.00015 -0.00118 1.89634 A18 1.88915 0.00002 -0.00069 0.00002 -0.00067 1.88848 A19 1.91452 0.00003 -0.00053 -0.00026 -0.00078 1.91374 A20 1.91840 -0.00008 0.00146 0.00008 0.00160 1.92000 A21 1.94623 0.00007 -0.00030 0.00030 -0.00017 1.94606 A22 1.89919 0.00000 -0.00030 -0.00015 -0.00046 1.89872 A23 1.89532 -0.00004 -0.00056 -0.00026 -0.00075 1.89457 A24 1.88934 0.00002 0.00022 0.00028 0.00054 1.88988 A25 2.57016 -0.00032 -0.00373 -0.00313 -0.00693 2.56323 A26 1.92325 -0.00002 0.00171 -0.00023 0.00148 1.92472 A27 2.05393 0.00009 0.00051 0.00037 0.00078 2.05471 A28 2.03207 -0.00017 -0.00166 -0.00096 -0.00258 2.02949 A29 1.90455 0.00005 0.00012 0.00084 0.00098 1.90553 A30 1.85837 -0.00003 0.00100 0.00022 0.00131 1.85968 A31 1.94218 0.00007 -0.00007 0.00034 0.00032 1.94250 A32 1.95794 -0.00001 0.00251 -0.00005 0.00216 1.96010 A33 1.89572 0.00000 -0.00068 0.00011 -0.00059 1.89513 A34 1.89525 0.00004 0.00074 -0.00002 0.00078 1.89602 A35 1.91218 -0.00007 -0.00342 -0.00056 -0.00387 1.90830 A36 2.78209 -0.00042 -0.00632 -0.00571 -0.01215 2.76994 A37 1.90012 -0.00001 0.00043 0.00029 0.00072 1.90085 A38 1.94780 -0.00002 -0.00050 -0.00021 -0.00071 1.94709 A39 1.92134 -0.00001 -0.00000 -0.00014 -0.00014 1.92120 A40 1.88803 0.00002 0.00035 -0.00000 0.00035 1.88837 A41 1.90053 0.00001 0.00007 0.00002 0.00009 1.90062 A42 1.90518 0.00001 -0.00033 0.00005 -0.00028 1.90490 A43 2.01593 -0.00009 0.00064 0.00021 0.00085 2.01679 A44 1.66132 0.00010 -0.00172 -0.00015 -0.00187 1.65946 A45 1.84832 0.00001 -0.00042 0.00032 -0.00009 1.84823 A46 2.82620 0.00003 -0.00016 0.00025 0.00010 2.82631 A47 2.03322 -0.00006 -0.00320 -0.00285 -0.00606 2.02716 A48 1.69103 -0.00015 -0.00033 -0.00083 -0.00115 1.68988 A49 1.84994 0.00004 -0.00168 0.00025 -0.00145 1.84849 A50 3.18989 0.00002 -0.00169 0.00049 -0.00120 3.18868 A51 3.10993 -0.00003 0.00139 0.00378 0.00517 3.11509 A52 3.24919 0.00004 0.00030 0.00143 0.00179 3.25098 A53 3.00884 0.00016 0.00430 0.00390 0.00822 3.01705 D1 -1.08173 0.00002 -0.00465 -0.00213 -0.00679 -1.08851 D2 1.00579 -0.00001 -0.00445 -0.00242 -0.00685 0.99894 D3 3.10116 0.00000 -0.00340 -0.00182 -0.00522 3.09595 D4 -3.10492 0.00001 -0.00540 -0.00209 -0.00753 -3.11245 D5 -1.01740 -0.00002 -0.00520 -0.00239 -0.00760 -1.02500 D6 1.07798 -0.00001 -0.00415 -0.00178 -0.00597 1.07201 D7 1.01541 0.00006 -0.00275 -0.00222 -0.00498 1.01043 D8 3.10293 0.00003 -0.00255 -0.00251 -0.00505 3.09789 D9 -1.08488 0.00005 -0.00150 -0.00191 -0.00341 -1.08829 D10 -0.76259 0.00006 0.00172 0.00186 0.00353 -0.75906 D11 1.30521 -0.00000 0.00333 0.00200 0.00532 1.31053 D12 -2.91342 -0.00004 0.00139 0.00184 0.00321 -2.91021 D13 -1.30274 -0.00001 0.00827 0.00248 0.01081 -1.29193 D14 1.00747 -0.00001 0.00709 0.00316 0.01029 1.01776 D15 2.89259 -0.00001 0.00637 0.00274 0.00912 2.90172 D16 -1.08038 -0.00002 0.00519 0.00342 0.00860 -1.07178 D17 0.87424 0.00001 0.00611 0.00279 0.00892 0.88316 D18 -3.09873 -0.00000 0.00492 0.00347 0.00839 -3.09034 D19 -1.11670 -0.00005 -0.00195 -0.00018 -0.00214 -1.11884 D20 0.96604 -0.00005 -0.00155 -0.00013 -0.00168 0.96436 D21 3.08440 -0.00005 -0.00231 -0.00030 -0.00261 3.08179 D22 1.02082 0.00001 0.00003 -0.00048 -0.00044 1.02038 D23 3.10357 0.00001 0.00043 -0.00043 0.00002 3.10358 D24 -1.06127 0.00001 -0.00032 -0.00060 -0.00091 -1.06218 D25 3.01886 0.00003 -0.00092 -0.00054 -0.00147 3.01740 D26 -1.18158 0.00003 -0.00051 -0.00049 -0.00101 -1.18259 D27 0.93677 0.00003 -0.00127 -0.00066 -0.00194 0.93484 D28 -3.11312 0.00004 0.00627 0.00461 0.01081 -3.10231 D29 -0.97473 0.00003 0.00580 0.00443 0.01016 -0.96457 D30 1.09264 0.00005 0.00626 0.00468 0.01088 1.10352 D31 -1.15210 0.00003 0.00471 0.00344 0.00847 -1.14363 D32 0.98629 0.00002 0.00423 0.00326 0.00782 0.99410 D33 3.05366 0.00004 0.00469 0.00351 0.00853 3.06219 D34 2.29212 -0.00002 0.01442 0.00960 0.02377 2.31589 D35 -1.85268 -0.00002 0.01395 0.00942 0.02311 -1.82956 D36 0.21470 -0.00000 0.01441 0.00968 0.02383 0.23853 D37 -0.25554 0.00020 0.02138 0.01441 0.03562 -0.21993 D38 -2.16549 0.00022 0.02685 0.01823 0.04487 -2.12062 D39 1.52387 -0.00005 0.00948 0.00383 0.01338 1.53725 D40 -0.40112 -0.00015 -0.02414 -0.01649 -0.04078 -0.44190 D41 -1.81086 -0.00002 -0.02035 -0.01553 -0.03609 -1.84695 D42 -2.97663 0.00003 0.00716 0.00579 0.01360 -2.96303 D43 -1.79455 0.00015 -0.00624 -0.00123 -0.00752 -1.80207 D44 2.37710 0.00010 -0.00501 -0.00092 -0.00595 2.37115 D45 0.31786 0.00011 -0.00447 -0.00076 -0.00528 0.31258 D46 1.16653 0.00009 -0.00658 -0.00298 -0.00958 1.15694 D47 -0.76237 0.00003 -0.00490 -0.00329 -0.00820 -0.77057 D48 2.97598 -0.00007 -0.00292 -0.00232 -0.00526 2.97072 D49 -1.24434 -0.00005 -0.00317 -0.00188 -0.00501 -1.24935 D50 0.90498 -0.00010 -0.00585 -0.00240 -0.00824 0.89674 D51 0.61018 0.00003 -0.00102 -0.00217 -0.00320 0.60698 D52 2.67305 0.00006 -0.00127 -0.00173 -0.00295 2.67010 D53 -1.46082 0.00000 -0.00395 -0.00226 -0.00618 -1.46700 D54 0.42670 0.00001 -0.01001 -0.00771 -0.01773 0.40897 D55 2.51596 -0.00008 -0.01407 -0.01162 -0.02566 2.49030 D56 2.78595 0.00003 -0.01030 -0.00611 -0.01647 2.76948 D57 -1.40798 -0.00006 -0.01436 -0.01001 -0.02440 -1.43237 D58 1.33021 -0.00006 0.02116 0.01538 0.03660 1.36681 D59 -0.71891 -0.00005 0.01799 0.01515 0.03321 -0.68570 D60 -2.78687 -0.00003 0.02034 0.01536 0.03570 -2.75117 D61 0.02370 -0.00006 -0.01282 -0.00930 -0.02212 0.00158 D62 -2.04253 0.00000 -0.01276 -0.00955 -0.02232 -2.06485 D63 -1.95828 0.00001 0.02348 0.01714 0.04060 -1.91768 D64 -0.00812 -0.00004 0.02027 0.01601 0.03628 0.02817 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.085493 0.001800 NO RMS Displacement 0.019275 0.001200 NO Predicted change in Energy=-2.803521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082046 -0.877280 -0.231569 2 8 0 3.337029 -0.683835 -0.585367 3 6 0 3.101824 0.710758 -0.513172 4 1 0 4.010817 1.262393 -0.261037 5 1 0 2.695983 1.102661 -1.448902 6 1 0 2.365753 0.875045 0.271984 7 6 0 -0.146769 -0.428777 -1.347194 8 1 0 -0.583382 -0.677414 -2.313082 9 1 0 0.003446 0.649803 -1.296960 10 1 0 0.825525 -0.912922 -1.271615 11 8 0 -2.301988 -0.212512 -0.298213 12 1 0 -2.161272 0.732866 -0.475044 13 1 0 3.927835 -0.859161 -1.316788 14 8 0 -0.519614 -0.511570 1.046672 15 6 0 0.580503 -1.266077 1.522703 16 1 0 0.965629 -0.737706 2.392462 17 1 0 0.271271 -2.265920 1.831950 18 1 0 1.378817 -1.347377 0.782098 19 6 0 -1.377224 -2.365977 -0.288228 20 1 0 -1.913087 -2.584400 -1.209632 21 1 0 -0.462796 -2.955530 -0.279071 22 1 0 -1.998154 -2.656608 0.558444 23 8 0 -1.968063 2.581404 -0.610589 24 1 0 -1.581857 2.897459 -1.427652 25 1 0 -1.263322 2.643851 0.059397 26 8 0 -0.035242 2.196384 1.322630 27 1 0 -0.231168 2.472669 2.218043 28 1 0 -0.190960 1.233329 1.299699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.437433 0.000000 3 C 4.483964 1.416129 0.000000 4 H 5.524158 2.084942 1.092767 0.000000 5 H 4.435715 2.085233 1.092650 1.779136 0.000000 6 H 3.900196 2.026951 1.088697 1.772113 1.767006 7 C 1.523324 3.575232 3.542244 4.617934 3.230617 8 H 2.149722 4.284234 4.329832 5.392625 3.830106 9 H 2.155303 3.660291 3.196559 4.184188 2.734580 10 H 2.172969 2.613631 2.897087 3.987398 2.755470 11 O 1.390905 5.665961 5.486331 6.482919 5.294666 12 H 1.953606 5.678954 5.263281 6.198458 4.967703 13 H 5.126103 0.956435 1.947496 2.371178 2.320271 14 O 1.443597 4.191290 4.128197 5.038040 4.378777 15 C 2.447999 3.518721 3.796015 4.619734 4.349323 16 H 3.331365 3.807086 3.886398 4.507175 4.597516 17 H 2.831589 4.212515 4.729931 5.551017 5.290610 18 H 2.702658 2.478879 2.980336 3.850513 3.565806 19 C 1.518736 5.014187 5.438637 6.495906 5.474453 20 H 2.135766 5.618324 6.040899 7.126730 5.907215 21 H 2.169067 4.437689 5.118886 6.148529 5.274022 22 H 2.151601 5.802096 6.204619 7.220655 6.340069 23 O 3.590428 6.229480 5.404865 6.132617 4.964150 24 H 3.991125 6.142520 5.249267 5.942427 4.639146 25 H 3.537780 5.714231 4.808241 5.461469 4.508473 26 O 3.599825 4.827869 3.926632 4.444202 4.041932 27 H 4.236361 5.527626 4.655396 5.060143 4.887906 28 H 2.755628 4.435729 3.794998 4.482374 3.988273 6 7 8 9 10 6 H 0.000000 7 C 3.261052 0.000000 8 H 4.217831 1.088756 0.000000 9 H 2.844788 1.090149 1.771547 0.000000 10 H 2.819898 1.088790 1.767805 1.765947 0.000000 11 O 4.826564 2.406679 2.688761 2.656333 3.349541 12 H 4.590449 2.483603 2.803036 2.316991 3.502014 13 H 2.823432 4.097384 4.623496 4.204545 3.103105 14 O 3.293658 2.424141 3.364448 2.667393 2.710154 15 C 3.055457 3.076736 4.051468 3.457468 2.827184 16 H 3.009608 3.913808 4.954313 4.057439 3.670939 17 H 4.084851 3.695512 4.520516 4.285236 3.430732 18 H 2.484636 2.775811 3.725482 3.194191 2.170857 19 C 4.982764 2.527483 2.753446 3.466803 2.816119 20 H 5.698370 2.790253 2.573385 3.760425 3.208999 21 H 4.793501 2.761384 3.056395 3.775170 2.610970 22 H 5.621238 3.467321 3.763568 4.287340 3.789819 23 O 4.740524 3.594564 3.928832 2.844123 4.522323 24 H 4.750006 3.623507 3.815843 2.753584 4.509860 25 H 4.042778 3.558966 4.137847 2.724084 4.334226 26 O 2.935059 3.745914 4.666645 3.042311 4.139905 27 H 3.617119 4.597438 5.529754 3.966501 4.975595 28 H 2.778732 3.125795 4.105742 2.668507 3.500185 11 12 13 14 15 11 O 0.000000 12 H 0.972013 0.000000 13 H 6.345577 6.349827 0.000000 14 O 2.252778 2.561109 5.048422 0.000000 15 C 3.568542 3.937524 4.408278 1.416384 0.000000 16 H 4.265312 4.490288 4.748468 2.016987 1.088108 17 H 3.921192 4.498022 5.026329 2.078438 1.091304 18 H 4.000415 4.294188 3.337839 2.091079 1.091975 19 C 2.343652 3.201946 5.609998 2.440549 2.884778 20 H 2.570561 3.406680 6.091330 3.365902 3.927037 21 H 3.302596 4.065401 4.974863 2.780964 2.681252 22 H 2.607640 3.547286 6.470291 2.650592 3.084290 23 O 2.831086 1.863544 6.862786 3.796183 5.084214 24 H 3.386168 2.434881 6.669423 4.344205 5.542150 25 H 3.060314 2.178028 6.411949 3.388878 4.563824 26 O 3.683483 3.145397 5.657638 2.764739 3.522472 27 H 4.222563 3.742317 6.394797 3.218850 3.888513 28 H 3.016657 2.698575 5.309331 1.793518 2.625246 16 17 18 19 20 16 H 0.000000 17 H 1.769673 0.000000 18 H 1.770789 1.781171 0.000000 19 C 3.914885 2.687508 3.127124 0.000000 20 H 4.967129 3.758200 4.041515 1.088046 0.000000 21 H 3.754494 2.338979 2.665291 1.088041 1.762675 22 H 3.978671 2.631491 3.628780 1.089437 1.771593 23 O 5.351762 5.871725 5.345700 4.992954 5.200712 24 H 5.856397 6.381189 5.627364 5.389241 5.496183 25 H 4.674007 5.440843 4.840774 5.023166 5.419155 26 O 3.279507 4.501723 3.853567 5.021047 5.726652 27 H 3.430635 4.780768 4.387111 5.568423 6.336541 28 H 2.533142 3.569550 3.064662 4.108982 4.882368 21 22 23 24 25 21 H 0.000000 22 H 1.774291 0.000000 23 O 5.747466 5.366965 0.000000 24 H 6.068691 5.913167 0.957412 0.000000 25 H 5.666434 5.374374 0.974393 1.541783 0.000000 26 O 5.412066 5.290419 2.760683 3.232271 1.817736 27 H 5.979513 5.673270 3.321112 3.910997 2.398832 28 H 4.484746 4.352817 2.936767 3.484590 2.162841 26 27 28 26 O 0.000000 27 H 0.957332 0.000000 28 H 0.975833 1.543029 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942926 -1.038264 -0.226515 2 8 0 3.410525 -0.216478 -0.477399 3 6 0 2.974517 1.130758 -0.460843 4 1 0 3.786514 1.816257 -0.206102 5 1 0 2.544328 1.429707 -1.419724 6 1 0 2.199469 1.211226 0.299477 7 6 0 -0.049457 -0.494301 -1.333914 8 1 0 -0.416764 -0.834202 -2.300839 9 1 0 -0.058001 0.595705 -1.318478 10 1 0 0.979844 -0.829482 -1.217050 11 8 0 -2.243501 -0.560145 -0.347032 12 1 0 -2.235481 0.389559 -0.553931 13 1 0 4.041892 -0.327254 -1.187238 14 8 0 -0.477336 -0.554417 1.051409 15 6 0 0.705519 -1.125700 1.581158 16 1 0 0.984391 -0.519696 2.440792 17 1 0 0.534750 -2.149536 1.918117 18 1 0 1.528835 -1.113652 0.863930 19 6 0 -1.018397 -2.555086 -0.237332 20 1 0 -1.489551 -2.878110 -1.163352 21 1 0 -0.029151 -3.005013 -0.184500 22 1 0 -1.615747 -2.905812 0.603523 23 8 0 -2.307084 2.241323 -0.750497 24 1 0 -1.946446 2.584044 -1.568494 25 1 0 -1.638926 2.426656 -0.065911 26 8 0 -0.397171 2.202544 1.242516 27 1 0 -0.657400 2.475699 2.122376 28 1 0 -0.411550 1.226847 1.250101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0106137 0.7193174 0.5542622 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.7098150736 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 642.6904679869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000051 -0.000327 0.001288 Ang= -0.15 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12435888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1287 848. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2034 1135. Error on total polarization charges = 0.01378 SCF Done: E(RwB97XD) = -577.600960329 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274866 -0.000095385 -0.000337973 2 8 0.000073131 -0.000618858 0.000046428 3 6 -0.000168662 0.000599939 -0.000023072 4 1 0.000135914 -0.000017316 0.000047640 5 1 -0.000031170 -0.000054307 -0.000112790 6 1 -0.000101863 -0.000013329 0.000186649 7 6 -0.000035251 0.000112872 0.000291723 8 1 -0.000103213 -0.000047071 -0.000186441 9 1 -0.000027678 0.000180772 0.000089420 10 1 0.000109857 -0.000243988 -0.000196500 11 8 -0.000206008 -0.000303032 -0.000075491 12 1 0.000197203 0.000912429 -0.000181427 13 1 0.000194300 0.000160000 -0.000079540 14 8 0.000375784 0.000804160 0.000190219 15 6 0.000130987 -0.000475200 0.000178226 16 1 0.000088536 0.000169664 0.000099084 17 1 -0.000107847 -0.000083108 0.000079230 18 1 -0.000038989 0.000046857 -0.000143940 19 6 0.000008172 0.000191615 0.000181428 20 1 -0.000089341 -0.000012891 -0.000195573 21 1 0.000187999 -0.000138701 -0.000019362 22 1 -0.000111011 -0.000019202 0.000130840 23 8 0.000030984 -0.000713886 0.000168774 24 1 -0.000079316 -0.000027664 -0.000091993 25 1 0.000289342 -0.000131113 0.000427675 26 8 -0.000096928 -0.000039362 -0.000304585 27 1 -0.000086853 0.000129958 0.000033781 28 1 -0.000263210 -0.000273855 -0.000202430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912429 RMS 0.000244511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729104 RMS 0.000139551 Search for a local minimum. Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.03D-05 DEPred=-2.80D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.8996D-01 4.9240D-01 Trust test= 1.80D+00 RLast= 1.64D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00108 0.00337 0.00432 0.00468 0.00670 Eigenvalues --- 0.00750 0.00914 0.01332 0.01675 0.01718 Eigenvalues --- 0.02057 0.02236 0.02666 0.02882 0.03324 Eigenvalues --- 0.03879 0.04110 0.04712 0.04826 0.05219 Eigenvalues --- 0.05397 0.05605 0.05870 0.05928 0.06208 Eigenvalues --- 0.06672 0.06764 0.06962 0.07102 0.07596 Eigenvalues --- 0.07870 0.07988 0.08224 0.09173 0.09455 Eigenvalues --- 0.09978 0.11061 0.11233 0.11389 0.11590 Eigenvalues --- 0.11856 0.13148 0.13274 0.15356 0.15941 Eigenvalues --- 0.16000 0.16003 0.16010 0.16070 0.16121 Eigenvalues --- 0.17133 0.17817 0.21256 0.21944 0.28192 Eigenvalues --- 0.30171 0.31945 0.32967 0.33147 0.33186 Eigenvalues --- 0.33554 0.33722 0.33765 0.33798 0.33843 Eigenvalues --- 0.33898 0.33914 0.35063 0.38293 0.42724 Eigenvalues --- 0.46570 0.47641 0.49351 0.50145 0.50727 Eigenvalues --- 0.54745 0.54878 0.56032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.14623810D-05. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.83271 -0.07124 -2.00000 1.39813 -0.05890 RFO-DIIS coefs: -0.10069 0.00000 Iteration 1 RMS(Cart)= 0.01609460 RMS(Int)= 0.00025953 Iteration 2 RMS(Cart)= 0.00025609 RMS(Int)= 0.00005695 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87867 -0.00005 0.00016 -0.00019 0.00004 2.87871 R2 2.62843 0.00002 -0.00269 0.00047 -0.00224 2.62619 R3 2.72800 0.00040 0.00218 0.00053 0.00279 2.73080 R4 2.87000 -0.00002 0.00017 0.00002 0.00019 2.87019 R5 2.67610 0.00054 -0.00139 0.00110 -0.00029 2.67580 R6 4.93905 0.00009 0.03777 0.00781 0.04557 4.98461 R7 1.80740 0.00015 -0.00007 0.00011 0.00004 1.80744 R8 4.68440 0.00005 0.01556 0.00527 0.02077 4.70517 R9 2.06503 0.00011 0.00018 0.00002 0.00020 2.06523 R10 2.06481 0.00009 0.00008 -0.00002 0.00006 2.06487 R11 2.05734 0.00020 -0.00017 -0.00001 -0.00018 2.05716 R12 2.05745 0.00022 -0.00015 0.00025 0.00010 2.05755 R13 2.06008 0.00018 -0.00036 0.00022 -0.00014 2.05995 R14 2.05752 0.00024 -0.00022 0.00035 0.00013 2.05764 R15 1.83684 0.00022 0.00093 0.00025 0.00115 1.83799 R16 3.52159 -0.00073 -0.01515 -0.00735 -0.02253 3.49906 R17 2.67658 0.00032 -0.00183 0.00089 -0.00091 2.67567 R18 3.38926 -0.00037 -0.00981 -0.00344 -0.01322 3.37604 R19 2.05623 0.00019 -0.00014 0.00023 0.00009 2.05632 R20 2.06226 0.00013 0.00055 -0.00030 0.00025 2.06252 R21 2.06353 0.00012 0.00003 0.00020 0.00015 2.06369 R22 2.05611 0.00021 -0.00021 0.00030 0.00009 2.05620 R23 2.05610 0.00023 0.00001 0.00006 0.00007 2.05617 R24 2.05874 0.00017 -0.00010 0.00013 0.00003 2.05877 R25 1.80925 0.00004 0.00001 0.00001 0.00002 1.80927 R26 1.84134 0.00003 0.00108 0.00005 0.00113 1.84247 R27 3.43502 -0.00050 -0.01282 -0.00383 -0.01663 3.41839 R28 1.80910 0.00009 0.00004 0.00007 0.00011 1.80921 R29 1.84406 -0.00004 0.00099 0.00017 0.00119 1.84524 A1 1.94196 -0.00004 0.00158 -0.00095 0.00060 1.94256 A2 1.91206 -0.00017 0.00080 -0.00100 -0.00017 1.91189 A3 1.96125 0.00020 -0.00061 0.00066 0.00003 1.96128 A4 1.83699 0.00009 -0.00014 0.00016 0.00004 1.83703 A5 1.87154 -0.00009 0.00186 -0.00086 0.00100 1.87254 A6 1.93593 -0.00001 -0.00345 0.00198 -0.00149 1.93444 A7 1.51086 -0.00006 -0.01600 0.00065 -0.01534 1.49552 A8 1.89875 -0.00002 -0.00010 -0.00088 -0.00086 1.89789 A9 1.67527 -0.00012 -0.02430 -0.00129 -0.02551 1.64975 A10 1.95705 0.00003 0.00326 0.00030 0.00374 1.96079 A11 0.87927 0.00006 -0.00835 0.00006 -0.00839 0.87089 A12 2.60757 0.00016 0.01407 0.00226 0.01619 2.62376 A13 1.95059 -0.00010 0.00056 -0.00068 -0.00011 1.95048 A14 1.95115 -0.00010 0.00088 -0.00066 0.00022 1.95137 A15 1.87304 -0.00003 0.00115 0.00026 0.00141 1.87446 A16 1.90234 0.00010 -0.00122 0.00044 -0.00079 1.90155 A17 1.89634 0.00005 -0.00105 0.00028 -0.00077 1.89557 A18 1.88848 0.00008 -0.00038 0.00041 0.00004 1.88852 A19 1.91374 0.00003 -0.00094 0.00018 -0.00075 1.91299 A20 1.92000 -0.00018 0.00113 -0.00086 0.00027 1.92027 A21 1.94606 0.00013 0.00035 0.00057 0.00091 1.94697 A22 1.89872 0.00005 -0.00062 0.00024 -0.00038 1.89834 A23 1.89457 -0.00005 -0.00045 -0.00002 -0.00048 1.89409 A24 1.88988 0.00003 0.00050 -0.00011 0.00041 1.89029 A25 2.56323 -0.00027 -0.00587 -0.00088 -0.00669 2.55654 A26 1.92472 -0.00017 0.00117 0.00001 0.00121 1.92594 A27 2.05471 0.00006 0.00076 0.00002 0.00077 2.05549 A28 2.02949 -0.00011 -0.00381 0.00019 -0.00355 2.02594 A29 1.90553 0.00009 0.00118 0.00107 0.00216 1.90769 A30 1.85968 -0.00003 0.00102 -0.00060 0.00045 1.86013 A31 1.94250 0.00001 0.00038 -0.00003 0.00040 1.94290 A32 1.96010 -0.00016 0.00154 -0.00086 0.00055 1.96065 A33 1.89513 0.00003 -0.00041 0.00029 -0.00013 1.89500 A34 1.89602 -0.00002 0.00048 -0.00044 0.00009 1.89611 A35 1.90830 0.00017 -0.00296 0.00159 -0.00132 1.90698 A36 2.76994 -0.00040 -0.01012 -0.00202 -0.01217 2.75777 A37 1.90085 -0.00005 0.00021 -0.00003 0.00018 1.90103 A38 1.94709 0.00004 -0.00055 0.00049 -0.00006 1.94703 A39 1.92120 -0.00003 -0.00012 -0.00016 -0.00028 1.92092 A40 1.88837 -0.00000 0.00048 -0.00040 0.00009 1.88846 A41 1.90062 0.00003 0.00017 -0.00014 0.00003 1.90065 A42 1.90490 0.00001 -0.00018 0.00023 0.00005 1.90494 A43 2.01679 -0.00009 -0.00037 -0.00006 -0.00045 2.01634 A44 1.65946 0.00011 0.00083 0.00110 0.00202 1.66148 A45 1.84823 0.00003 0.00042 0.00055 0.00101 1.84924 A46 2.82631 0.00007 0.00040 0.00034 0.00087 2.82718 A47 2.02716 -0.00006 -0.00485 -0.00100 -0.00594 2.02122 A48 1.68988 -0.00010 -0.00311 -0.00057 -0.00349 1.68639 A49 1.84849 0.00009 -0.00141 0.00119 -0.00029 1.84820 A50 3.18868 0.00001 -0.00013 -0.00084 -0.00093 3.18775 A51 3.11509 -0.00013 0.00215 -0.00074 0.00133 3.11642 A52 3.25098 0.00002 0.00430 -0.00061 0.00367 3.25465 A53 3.01705 0.00010 0.00735 -0.00059 0.00694 3.02399 D1 -1.08851 0.00004 -0.00588 0.00175 -0.00410 -1.09261 D2 0.99894 0.00000 -0.00652 0.00163 -0.00487 0.99408 D3 3.09595 0.00000 -0.00493 0.00129 -0.00358 3.09236 D4 -3.11245 0.00005 -0.00710 0.00272 -0.00440 -3.11685 D5 -1.02500 0.00001 -0.00775 0.00259 -0.00516 -1.03016 D6 1.07201 0.00002 -0.00615 0.00226 -0.00388 1.06813 D7 1.01043 0.00004 -0.00281 0.00044 -0.00237 1.00806 D8 3.09789 0.00000 -0.00345 0.00031 -0.00314 3.09475 D9 -1.08829 0.00000 -0.00185 -0.00002 -0.00186 -1.09015 D10 -0.75906 0.00012 0.00141 0.00042 0.00181 -0.75725 D11 1.31053 -0.00005 0.00310 -0.00117 0.00195 1.31248 D12 -2.91021 -0.00005 -0.00005 0.00078 0.00073 -2.90948 D13 -1.29193 -0.00016 0.00794 -0.00349 0.00447 -1.28746 D14 1.01776 -0.00008 0.00626 -0.00152 0.00473 1.02249 D15 2.90172 -0.00008 0.00575 -0.00193 0.00383 2.90555 D16 -1.07178 0.00001 0.00407 0.00003 0.00408 -1.06770 D17 0.88316 -0.00002 0.00532 -0.00198 0.00335 0.88651 D18 -3.09034 0.00006 0.00364 -0.00001 0.00361 -3.08673 D19 -1.11884 -0.00003 -0.00240 0.00031 -0.00207 -1.12091 D20 0.96436 -0.00004 -0.00200 0.00010 -0.00188 0.96248 D21 3.08179 -0.00001 -0.00268 0.00060 -0.00206 3.07973 D22 1.02038 -0.00001 0.00046 -0.00106 -0.00061 1.01977 D23 3.10358 -0.00002 0.00086 -0.00127 -0.00042 3.10316 D24 -1.06218 -0.00000 0.00018 -0.00077 -0.00059 -1.06277 D25 3.01740 0.00005 -0.00044 -0.00033 -0.00077 3.01662 D26 -1.18259 0.00004 -0.00003 -0.00054 -0.00058 -1.18317 D27 0.93484 0.00006 -0.00071 -0.00004 -0.00075 0.93408 D28 -3.10231 0.00002 0.00794 0.00046 0.00830 -3.09401 D29 -0.96457 0.00002 0.00741 0.00006 0.00735 -0.95722 D30 1.10352 0.00004 0.00817 0.00035 0.00841 1.11192 D31 -1.14363 0.00003 0.00596 0.00094 0.00699 -1.13664 D32 0.99410 0.00003 0.00542 0.00053 0.00605 1.00015 D33 3.06219 0.00005 0.00619 0.00082 0.00711 3.06930 D34 2.31589 -0.00004 0.01522 0.00006 0.01530 2.33119 D35 -1.82956 -0.00005 0.01468 -0.00035 0.01436 -1.81521 D36 0.23853 -0.00003 0.01545 -0.00005 0.01541 0.25394 D37 -0.21993 0.00009 0.02440 -0.00112 0.02332 -0.19660 D38 -2.12062 0.00014 0.03085 -0.00045 0.03027 -2.09035 D39 1.53725 -0.00003 0.00801 -0.00339 0.00465 1.54190 D40 -0.44190 -0.00003 -0.02626 0.00173 -0.02467 -0.46657 D41 -1.84695 -0.00007 -0.02411 -0.00025 -0.02440 -1.87135 D42 -2.96303 0.00001 0.01183 0.00277 0.01486 -2.94817 D43 -1.80207 0.00015 -0.00148 0.00312 0.00165 -1.80042 D44 2.37115 0.00007 -0.00024 0.00255 0.00233 2.37348 D45 0.31258 0.00003 0.00047 0.00234 0.00282 0.31540 D46 1.15694 0.00014 0.00065 0.00228 0.00289 1.15983 D47 -0.77057 0.00006 -0.00006 0.00108 0.00092 -0.76966 D48 2.97072 -0.00005 -0.00247 -0.00014 -0.00262 2.96810 D49 -1.24935 -0.00002 -0.00215 -0.00016 -0.00229 -1.25164 D50 0.89674 0.00008 -0.00460 0.00126 -0.00332 0.89342 D51 0.60698 -0.00004 0.00128 -0.00163 -0.00038 0.60660 D52 2.67010 -0.00002 0.00160 -0.00166 -0.00005 2.67005 D53 -1.46700 0.00009 -0.00085 -0.00023 -0.00108 -1.46808 D54 0.40897 -0.00004 -0.00599 0.00042 -0.00556 0.40341 D55 2.49030 -0.00008 -0.01258 -0.00051 -0.01307 2.47723 D56 2.76948 0.00000 -0.00664 0.00148 -0.00512 2.76436 D57 -1.43237 -0.00004 -0.01323 0.00055 -0.01263 -1.44500 D58 1.36681 -0.00007 0.02309 0.00049 0.02356 1.39036 D59 -0.68570 0.00007 0.02059 0.00203 0.02263 -0.66307 D60 -2.75117 -0.00005 0.02250 0.00102 0.02349 -2.72768 D61 0.00158 -0.00005 -0.01542 -0.00121 -0.01663 -0.01506 D62 -2.06485 -0.00001 -0.01545 -0.00169 -0.01717 -2.08201 D63 -1.91768 -0.00006 0.02415 -0.00016 0.02394 -1.89373 D64 0.02817 -0.00003 0.01911 0.00057 0.01974 0.04790 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.062710 0.001800 NO RMS Displacement 0.016049 0.001200 NO Predicted change in Energy=-1.684646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083739 -0.874999 -0.232201 2 8 0 3.355447 -0.677768 -0.588599 3 6 0 3.086351 0.709313 -0.495989 4 1 0 3.983863 1.280166 -0.245049 5 1 0 2.662799 1.103368 -1.422962 6 1 0 2.354142 0.846556 0.297791 7 6 0 -0.150193 -0.434384 -1.352438 8 1 0 -0.590792 -0.686603 -2.315642 9 1 0 0.002781 0.644005 -1.308360 10 1 0 0.821108 -0.920893 -1.278315 11 8 0 -2.299245 -0.204214 -0.294813 12 1 0 -2.155246 0.740508 -0.475804 13 1 0 3.948403 -0.827338 -1.324017 14 8 0 -0.513227 -0.509742 1.044257 15 6 0 0.587433 -1.265579 1.515468 16 1 0 0.979680 -0.736108 2.381427 17 1 0 0.277900 -2.264050 1.829278 18 1 0 1.381028 -1.352011 0.770266 19 6 0 -1.385984 -2.362592 -0.283031 20 1 0 -1.927859 -2.581373 -1.200881 21 1 0 -0.474142 -2.956240 -0.276958 22 1 0 -2.003642 -2.647721 0.567917 23 8 0 -1.954899 2.576249 -0.611516 24 1 0 -1.572916 2.890113 -1.431417 25 1 0 -1.245963 2.637214 0.055045 26 8 0 -0.024691 2.192177 1.313092 27 1 0 -0.227499 2.468483 2.207029 28 1 0 -0.183409 1.229019 1.288387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.457835 0.000000 3 C 4.468700 1.415974 0.000000 4 H 5.506858 2.084811 1.092873 0.000000 5 H 4.400954 2.085274 1.092682 1.778748 0.000000 6 H 3.881194 2.027773 1.088601 1.771633 1.766978 7 C 1.523346 3.596137 3.537904 4.610467 3.206646 8 H 2.149236 4.307617 4.333716 5.392866 3.819258 9 H 2.155462 3.674985 3.189454 4.169454 2.701823 10 H 2.173684 2.637744 2.898436 3.989401 2.740508 11 O 1.389722 5.682086 5.466227 6.456260 5.253986 12 H 1.953800 5.691394 5.241728 6.167101 4.923650 13 H 5.149445 0.956456 1.946808 2.367911 2.321680 14 O 1.445075 4.202510 4.100660 5.008981 4.333178 15 C 2.449431 3.526261 3.767061 4.595211 4.307368 16 H 3.332872 3.803778 3.847965 4.470889 4.548619 17 H 2.834293 4.222999 4.704801 5.531587 5.253981 18 H 2.703249 2.489870 2.959829 3.838486 3.532998 19 C 1.518838 5.041148 5.429892 6.488943 5.450226 20 H 2.136023 5.649065 6.038857 7.125557 5.890737 21 H 2.169141 4.467025 5.114818 6.149956 5.256819 22 H 2.151501 5.825640 6.189476 7.206901 6.309512 23 O 3.579652 6.228076 5.377080 6.089583 4.914362 24 H 3.981643 6.142384 5.228736 5.905691 4.597153 25 H 3.527671 5.707570 4.773822 5.411350 4.451472 26 O 3.594034 4.824764 3.892332 4.396370 3.986740 27 H 4.226329 5.527380 4.624131 5.016009 4.836754 28 H 2.747667 4.436487 3.761040 4.440743 3.932951 6 7 8 9 10 6 H 0.000000 7 C 3.261251 0.000000 8 H 4.225310 1.088808 0.000000 9 H 2.854759 1.090076 1.771289 0.000000 10 H 2.821025 1.088858 1.767597 1.766202 0.000000 11 O 4.807214 2.406236 2.689843 2.654444 3.349255 12 H 4.576491 2.483766 2.805203 2.315068 3.501851 13 H 2.823801 4.117489 4.648379 4.211061 3.129028 14 O 3.258613 2.425205 3.365444 2.670618 2.709951 15 C 3.010832 3.075689 4.049793 3.458660 2.824648 16 H 2.955590 3.912723 4.952907 4.058765 3.667833 17 H 4.041300 3.695168 4.519217 4.286869 3.428744 18 H 2.450282 2.773545 3.722052 3.194422 2.167039 19 C 4.962311 2.527607 2.751867 3.466928 2.817861 20 H 5.686146 2.791528 2.573051 3.760583 3.212477 21 H 4.773970 2.760681 3.053046 3.775316 2.612092 22 H 5.592247 3.467262 3.762584 4.287378 3.790742 23 O 4.731438 3.587456 3.925689 2.837546 4.514514 24 H 4.752691 3.616996 3.813046 2.746446 4.503172 25 H 4.028167 3.551962 4.134872 2.718661 4.325593 26 O 2.915541 3.744279 4.666429 3.044602 4.137871 27 H 3.597319 4.593737 5.526400 3.967330 4.973437 28 H 2.750768 3.121213 4.101779 2.668333 3.495588 11 12 13 14 15 11 O 0.000000 12 H 0.972622 0.000000 13 H 6.362441 6.358627 0.000000 14 O 2.253068 2.563189 5.061199 0.000000 15 C 3.568826 3.938507 4.421634 1.415903 0.000000 16 H 4.265737 4.491316 4.748890 2.016937 1.088155 17 H 3.923820 4.501219 5.047772 2.078398 1.091436 18 H 3.999529 4.293781 3.354508 2.091097 1.092056 19 C 2.343668 3.202836 5.647685 2.440584 2.886592 20 H 2.570948 3.407688 6.133699 3.366525 3.928939 21 H 3.302266 4.065906 5.018711 2.780735 2.682921 22 H 2.608144 3.548582 6.505387 2.649376 3.085748 23 O 2.819547 1.851621 6.851353 3.787261 5.074165 24 H 3.375541 2.423449 6.657023 4.337155 5.533626 25 H 3.050494 2.169352 6.394245 3.379168 4.552578 26 O 3.674458 3.137954 5.644227 2.758859 3.517347 27 H 4.206501 3.728230 6.385051 3.209907 3.884017 28 H 3.006233 2.690567 5.303314 1.786524 2.620836 16 17 18 19 20 16 H 0.000000 17 H 1.769737 0.000000 18 H 1.770948 1.780509 0.000000 19 C 3.916778 2.690738 3.128428 0.000000 20 H 4.969076 3.761374 4.042955 1.088092 0.000000 21 H 3.756274 2.341138 2.666811 1.088076 1.762797 22 H 3.980363 2.635085 3.629848 1.089456 1.771664 23 O 5.342393 5.862710 5.335631 4.982340 5.191257 24 H 5.848333 6.373622 5.618613 5.380023 5.487831 25 H 4.663136 5.430695 4.829755 5.013179 5.410729 26 O 3.274897 4.496217 3.851230 5.014643 5.720917 27 H 3.428862 4.774410 4.387234 5.557137 6.325040 28 H 2.531647 3.564674 3.062291 4.100635 4.874284 21 22 23 24 25 21 H 0.000000 22 H 1.774364 0.000000 23 O 5.736985 5.355680 0.000000 24 H 6.059696 5.903429 0.957423 0.000000 25 H 5.656205 5.363549 0.974993 1.542863 0.000000 26 O 5.407075 5.281680 2.752695 3.227452 1.808934 27 H 5.971486 5.658349 3.307526 3.902078 2.386792 28 H 4.477859 4.342976 2.926233 3.476679 2.152479 26 27 28 26 O 0.000000 27 H 0.957392 0.000000 28 H 0.976461 1.543411 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954361 -1.031396 -0.224852 2 8 0 3.422778 -0.229155 -0.488203 3 6 0 2.961821 1.109153 -0.450339 4 1 0 3.764520 1.807089 -0.199479 5 1 0 2.513069 1.410887 -1.399829 6 1 0 2.196421 1.168087 0.321505 7 6 0 -0.060797 -0.500669 -1.338608 8 1 0 -0.435966 -0.842104 -2.302026 9 1 0 -0.059851 0.589364 -1.328937 10 1 0 0.966139 -0.844565 -1.225690 11 8 0 -2.248884 -0.538762 -0.338211 12 1 0 -2.232218 0.410613 -0.548930 13 1 0 4.050442 -0.317842 -1.204429 14 8 0 -0.474718 -0.550090 1.050502 15 6 0 0.706809 -1.129990 1.572508 16 1 0 0.998359 -0.523953 2.427961 17 1 0 0.530106 -2.151422 1.914100 18 1 0 1.524628 -1.128550 0.848798 19 6 0 -1.046248 -2.547442 -0.230275 20 1 0 -1.527539 -2.868454 -1.151825 21 1 0 -0.061500 -3.007811 -0.182928 22 1 0 -1.641314 -2.888790 0.616065 23 8 0 -2.284356 2.251151 -0.744380 24 1 0 -1.927429 2.589094 -1.565997 25 1 0 -1.609016 2.431293 -0.064618 26 8 0 -0.372437 2.200668 1.235355 27 1 0 -0.635697 2.474140 2.114278 28 1 0 -0.395548 1.224497 1.240872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0144571 0.7207088 0.5551853 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.2738607684 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 643.2544171290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.14D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.000018 -0.001203 0.003270 Ang= -0.40 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12253323. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1997. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1991 65. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2019 1125. Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -577.601000246 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254067 -0.000395941 0.000046297 2 8 -0.000104764 -0.000619229 0.000082549 3 6 0.000065489 0.000900989 -0.000078377 4 1 0.000111342 -0.000049730 0.000060642 5 1 -0.000051477 -0.000091340 -0.000103313 6 1 -0.000119897 -0.000072446 0.000161327 7 6 -0.000075146 0.000098895 0.000207293 8 1 -0.000075029 -0.000033958 -0.000170911 9 1 0.000009452 0.000180132 0.000123600 10 1 0.000072989 -0.000244124 -0.000181474 11 8 -0.000522553 -0.000110873 -0.000109560 12 1 0.000159294 0.000640077 -0.000093612 13 1 0.000155447 0.000102542 -0.000068861 14 8 0.000112473 0.000894244 -0.000316214 15 6 0.000255224 -0.000835254 0.000228141 16 1 0.000090269 0.000175211 0.000067696 17 1 -0.000147855 -0.000006034 0.000081153 18 1 -0.000034222 0.000091407 -0.000111348 19 6 0.000012025 0.000239419 0.000182035 20 1 -0.000069165 0.000005327 -0.000176132 21 1 0.000164108 -0.000139076 -0.000018120 22 1 -0.000105183 -0.000022882 0.000114128 23 8 0.000120547 -0.000523288 0.000121835 24 1 -0.000073423 0.000005572 -0.000064702 25 1 0.000063125 -0.000045943 0.000243584 26 8 -0.000065101 -0.000223965 -0.000194783 27 1 -0.000049790 0.000124443 0.000007599 28 1 -0.000152246 -0.000044175 -0.000040470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900989 RMS 0.000246100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668373 RMS 0.000128870 Search for a local minimum. Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.99D-05 DEPred=-1.68D-05 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.8996D-01 3.3964D-01 Trust test= 2.37D+00 RLast= 1.13D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00133 0.00344 0.00430 0.00468 0.00647 Eigenvalues --- 0.00686 0.00914 0.01197 0.01639 0.01717 Eigenvalues --- 0.01822 0.02192 0.02417 0.02797 0.03143 Eigenvalues --- 0.03752 0.04074 0.04656 0.04841 0.05199 Eigenvalues --- 0.05405 0.05607 0.05843 0.05872 0.06212 Eigenvalues --- 0.06684 0.06775 0.07067 0.07092 0.07368 Eigenvalues --- 0.07819 0.07994 0.08212 0.09149 0.09483 Eigenvalues --- 0.09965 0.11020 0.11175 0.11365 0.11567 Eigenvalues --- 0.11953 0.13037 0.13367 0.15358 0.15955 Eigenvalues --- 0.16000 0.16004 0.16016 0.16075 0.16138 Eigenvalues --- 0.17144 0.17578 0.21260 0.21502 0.28201 Eigenvalues --- 0.30183 0.31951 0.32959 0.33146 0.33187 Eigenvalues --- 0.33569 0.33722 0.33765 0.33798 0.33843 Eigenvalues --- 0.33902 0.33916 0.35163 0.37461 0.42742 Eigenvalues --- 0.45999 0.48238 0.49326 0.49978 0.50374 Eigenvalues --- 0.54734 0.54857 0.55457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.07247204D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94876 -2.00000 0.90426 0.23354 0.23859 RFO-DIIS coefs: -0.52198 0.20945 -0.01261 Iteration 1 RMS(Cart)= 0.01161251 RMS(Int)= 0.00024260 Iteration 2 RMS(Cart)= 0.00007488 RMS(Int)= 0.00023344 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00023344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87871 -0.00003 -0.00004 0.00002 -0.00014 2.87856 R2 2.62619 0.00037 0.00063 -0.00107 -0.00044 2.62575 R3 2.73080 0.00006 0.00051 0.00153 0.00192 2.73272 R4 2.87019 -0.00009 -0.00034 -0.00007 -0.00041 2.86978 R5 2.67580 0.00067 0.00154 0.00016 0.00169 2.67750 R6 4.98461 0.00005 -0.01671 0.02855 0.01186 4.99648 R7 1.80744 0.00013 0.00015 0.00000 0.00015 1.80759 R8 4.70517 0.00005 -0.01400 0.00908 -0.00481 4.70036 R9 2.06523 0.00008 0.00001 0.00010 0.00011 2.06534 R10 2.06487 0.00007 -0.00002 0.00009 0.00007 2.06493 R11 2.05716 0.00019 0.00022 -0.00003 0.00019 2.05735 R12 2.05755 0.00019 0.00038 0.00006 0.00044 2.05799 R13 2.05995 0.00018 0.00036 -0.00009 0.00027 2.06022 R14 2.05764 0.00016 0.00048 -0.00020 0.00028 2.05793 R15 1.83799 0.00016 0.00070 0.00116 0.00187 1.83986 R16 3.49906 -0.00050 -0.01494 -0.01953 -0.03445 3.46461 R17 2.67567 0.00049 0.00135 -0.00021 0.00109 2.67676 R18 3.37604 -0.00022 -0.00737 -0.01016 -0.01755 3.35849 R19 2.05632 0.00017 0.00036 0.00003 0.00039 2.05671 R20 2.06252 0.00007 -0.00010 -0.00000 -0.00011 2.06241 R21 2.06369 0.00006 0.00008 0.00005 0.00025 2.06394 R22 2.05620 0.00018 0.00032 0.00007 0.00039 2.05658 R23 2.05617 0.00021 0.00039 -0.00004 0.00035 2.05652 R24 2.05877 0.00016 0.00027 0.00001 0.00028 2.05905 R25 1.80927 0.00003 -0.00001 -0.00000 -0.00001 1.80926 R26 1.84247 -0.00004 0.00032 0.00096 0.00127 1.84374 R27 3.41839 -0.00027 -0.00907 -0.01258 -0.02166 3.39673 R28 1.80921 0.00005 0.00004 0.00001 0.00005 1.80925 R29 1.84524 -0.00015 0.00021 0.00090 0.00110 1.84635 A1 1.94256 -0.00005 -0.00037 0.00073 0.00028 1.94285 A2 1.91189 -0.00014 -0.00127 -0.00039 -0.00172 1.91018 A3 1.96128 0.00019 0.00108 -0.00008 0.00109 1.96237 A4 1.83703 0.00007 0.00056 -0.00007 0.00050 1.83753 A5 1.87254 -0.00009 -0.00010 -0.00003 -0.00014 1.87240 A6 1.93444 0.00001 0.00009 -0.00013 -0.00002 1.93442 A7 1.49552 0.00015 0.00899 -0.00874 0.00067 1.49620 A8 1.89789 -0.00011 -0.00039 -0.00081 -0.00149 1.89641 A9 1.64975 0.00010 0.01104 -0.01455 -0.00355 1.64620 A10 1.96079 -0.00001 -0.00178 0.00250 0.00004 1.96083 A11 0.87089 0.00002 0.00597 -0.00368 0.00250 0.87339 A12 2.62376 0.00004 -0.00543 0.01021 0.00603 2.62979 A13 1.95048 -0.00009 -0.00090 0.00038 -0.00052 1.94996 A14 1.95137 -0.00013 -0.00094 0.00000 -0.00094 1.95043 A15 1.87446 -0.00011 -0.00020 -0.00040 -0.00060 1.87386 A16 1.90155 0.00014 0.00084 0.00019 0.00102 1.90257 A17 1.89557 0.00009 0.00054 -0.00009 0.00045 1.89603 A18 1.88852 0.00011 0.00073 -0.00011 0.00063 1.88914 A19 1.91299 0.00005 0.00001 0.00024 0.00021 1.91320 A20 1.92027 -0.00018 -0.00107 0.00012 -0.00108 1.91919 A21 1.94697 0.00012 0.00087 -0.00019 0.00104 1.94802 A22 1.89834 0.00005 0.00019 0.00008 0.00030 1.89865 A23 1.89409 -0.00006 0.00020 -0.00008 -0.00003 1.89406 A24 1.89029 0.00003 -0.00020 -0.00017 -0.00045 1.88983 A25 2.55654 -0.00022 0.00104 -0.00552 -0.00438 2.55216 A26 1.92594 -0.00018 -0.00035 0.00093 0.00056 1.92649 A27 2.05549 -0.00002 -0.00063 0.00032 -0.00012 2.05537 A28 2.02594 -0.00001 -0.00022 -0.00184 -0.00213 2.02381 A29 1.90769 0.00010 0.00122 0.00226 0.00347 1.91116 A30 1.86013 -0.00003 -0.00087 0.00015 -0.00091 1.85922 A31 1.94290 -0.00003 -0.00035 0.00029 -0.00019 1.94271 A32 1.96065 -0.00018 -0.00136 -0.00027 -0.00099 1.95967 A33 1.89500 0.00004 0.00058 0.00001 0.00063 1.89562 A34 1.89611 -0.00005 -0.00061 -0.00004 -0.00079 1.89532 A35 1.90698 0.00024 0.00255 -0.00013 0.00219 1.90917 A36 2.75777 -0.00035 0.00132 -0.00899 -0.00742 2.75035 A37 1.90103 -0.00008 -0.00077 -0.00007 -0.00083 1.90020 A38 1.94703 0.00006 0.00053 0.00021 0.00074 1.94777 A39 1.92092 -0.00002 0.00010 -0.00014 -0.00004 1.92088 A40 1.88846 0.00000 -0.00013 -0.00008 -0.00021 1.88825 A41 1.90065 0.00003 -0.00001 -0.00005 -0.00006 1.90059 A42 1.90494 0.00000 0.00026 0.00012 0.00038 1.90533 A43 2.01634 -0.00003 -0.00112 -0.00010 -0.00124 2.01510 A44 1.66148 0.00007 0.00355 0.00214 0.00572 1.66720 A45 1.84924 0.00003 0.00110 0.00058 0.00165 1.85089 A46 2.82718 0.00005 0.00071 0.00065 0.00138 2.82856 A47 2.02122 -0.00006 0.00077 -0.00418 -0.00339 2.01784 A48 1.68639 -0.00003 -0.00165 -0.00212 -0.00378 1.68261 A49 1.84820 0.00009 0.00132 -0.00008 0.00127 1.84947 A50 3.18775 -0.00001 0.00017 -0.00056 -0.00039 3.18736 A51 3.11642 -0.00012 -0.00298 0.00062 -0.00235 3.11407 A52 3.25465 0.00000 0.00118 0.00171 0.00278 3.25743 A53 3.02399 0.00001 -0.00217 0.00254 0.00037 3.02436 D1 -1.09261 0.00004 0.00333 -0.00039 0.00297 -1.08964 D2 0.99408 0.00003 0.00291 -0.00006 0.00281 0.99688 D3 3.09236 0.00002 0.00251 -0.00032 0.00220 3.09456 D4 -3.11685 0.00007 0.00364 -0.00049 0.00324 -3.11361 D5 -1.03016 0.00006 0.00321 -0.00016 0.00307 -1.02708 D6 1.06813 0.00005 0.00282 -0.00042 0.00246 1.07059 D7 1.00806 0.00002 0.00369 0.00003 0.00375 1.01182 D8 3.09475 0.00001 0.00326 0.00035 0.00359 3.09834 D9 -1.09015 -0.00000 0.00287 0.00009 0.00298 -1.08717 D10 -0.75725 0.00010 -0.00227 -0.00040 -0.00257 -0.75981 D11 1.31248 -0.00005 -0.00365 -0.00053 -0.00417 1.30831 D12 -2.90948 -0.00005 -0.00332 -0.00073 -0.00401 -2.91350 D13 -1.28746 -0.00021 -0.00690 -0.00065 -0.00770 -1.29515 D14 1.02249 -0.00008 -0.00587 0.00123 -0.00474 1.01775 D15 2.90555 -0.00012 -0.00612 -0.00127 -0.00743 2.89812 D16 -1.06770 0.00001 -0.00509 0.00061 -0.00447 -1.07216 D17 0.88651 -0.00005 -0.00636 -0.00112 -0.00753 0.87898 D18 -3.08673 0.00008 -0.00533 0.00075 -0.00457 -3.09130 D19 -1.12091 -0.00001 0.00061 -0.00156 -0.00094 -1.12185 D20 0.96248 -0.00002 0.00028 -0.00157 -0.00128 0.96120 D21 3.07973 0.00001 0.00103 -0.00137 -0.00033 3.07941 D22 1.01977 -0.00001 0.00076 -0.00072 0.00002 1.01979 D23 3.10316 -0.00002 0.00043 -0.00074 -0.00033 3.10283 D24 -1.06277 0.00001 0.00118 -0.00054 0.00063 -1.06215 D25 3.01662 0.00003 0.00141 -0.00089 0.00052 3.01715 D26 -1.18317 0.00001 0.00108 -0.00091 0.00018 -1.18299 D27 0.93408 0.00005 0.00183 -0.00071 0.00113 0.93521 D28 -3.09401 -0.00002 -0.00352 0.00489 0.00153 -3.09248 D29 -0.95722 0.00001 -0.00377 0.00541 0.00180 -0.95542 D30 1.11192 -0.00000 -0.00353 0.00503 0.00165 1.11358 D31 -1.13664 0.00002 -0.00218 0.00456 0.00171 -1.13493 D32 1.00015 0.00005 -0.00244 0.00508 0.00198 1.00213 D33 3.06930 0.00004 -0.00220 0.00470 0.00183 3.07113 D34 2.33119 -0.00004 -0.00990 0.00767 -0.00171 2.32948 D35 -1.81521 -0.00002 -0.01015 0.00819 -0.00144 -1.81665 D36 0.25394 -0.00003 -0.00992 0.00781 -0.00159 0.25235 D37 -0.19660 0.00003 -0.01446 0.01128 -0.00283 -0.19944 D38 -2.09035 0.00009 -0.01753 0.01557 -0.00150 -2.09185 D39 1.54190 0.00003 -0.00889 0.00038 -0.00865 1.53325 D40 -0.46657 0.00003 0.01873 -0.01205 0.00696 -0.45961 D41 -1.87135 -0.00008 0.01431 -0.01227 0.00246 -1.86889 D42 -2.94817 -0.00002 -0.00017 0.00919 0.00773 -2.94044 D43 -1.80042 0.00014 0.00863 0.00418 0.01291 -1.78751 D44 2.37348 0.00005 0.00794 0.00405 0.01202 2.38550 D45 0.31540 0.00001 0.00771 0.00409 0.01192 0.32732 D46 1.15983 0.00012 0.01166 0.00553 0.01722 1.17706 D47 -0.76966 0.00005 0.00847 0.00366 0.01213 -0.75752 D48 2.96810 -0.00001 0.00331 -0.00044 0.00292 2.97102 D49 -1.25164 0.00000 0.00330 -0.00019 0.00303 -1.24861 D50 0.89342 0.00017 0.00537 -0.00034 0.00502 0.89844 D51 0.60660 -0.00008 0.00292 -0.00046 0.00248 0.60908 D52 2.67005 -0.00007 0.00290 -0.00021 0.00258 2.67263 D53 -1.46808 0.00009 0.00498 -0.00036 0.00458 -1.46350 D54 0.40341 -0.00003 0.01216 0.00049 0.01265 0.41606 D55 2.47723 -0.00006 0.01331 -0.00473 0.00852 2.48575 D56 2.76436 -0.00000 0.01140 0.00165 0.01317 2.77753 D57 -1.44500 -0.00002 0.01255 -0.00356 0.00904 -1.43597 D58 1.39036 -0.00008 -0.01572 0.01124 -0.00457 1.38580 D59 -0.66307 0.00009 -0.01345 0.01124 -0.00235 -0.66543 D60 -2.72768 -0.00006 -0.01525 0.01133 -0.00390 -2.73158 D61 -0.01506 -0.00002 0.00743 -0.00989 -0.00244 -0.01750 D62 -2.08201 -0.00002 0.00702 -0.01072 -0.00370 -2.08572 D63 -1.89373 -0.00008 -0.01852 0.01144 -0.00707 -1.90080 D64 0.04790 -0.00001 -0.01761 0.00885 -0.00877 0.03913 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.052306 0.001800 NO RMS Displacement 0.011608 0.001200 NO Predicted change in Energy=-5.477877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084353 -0.872521 -0.234365 2 8 0 3.354744 -0.675879 -0.585581 3 6 0 3.082007 0.710603 -0.481616 4 1 0 3.978060 1.280978 -0.224213 5 1 0 2.658946 1.110540 -1.406331 6 1 0 2.348090 0.838746 0.312248 7 6 0 -0.153697 -0.433136 -1.357383 8 1 0 -0.598166 -0.683362 -2.319589 9 1 0 0.001212 0.645067 -1.311994 10 1 0 0.817423 -0.920976 -1.287563 11 8 0 -2.299790 -0.201831 -0.294059 12 1 0 -2.156523 0.744209 -0.474074 13 1 0 3.950627 -0.816240 -1.320554 14 8 0 -0.508222 -0.504694 1.039982 15 6 0 0.588646 -1.266192 1.512654 16 1 0 0.983973 -0.736054 2.377064 17 1 0 0.273186 -2.261926 1.829054 18 1 0 1.381663 -1.356934 0.767155 19 6 0 -1.387108 -2.359926 -0.281078 20 1 0 -1.932324 -2.579614 -1.196975 21 1 0 -0.475676 -2.954564 -0.277365 22 1 0 -2.002445 -2.643035 0.572413 23 8 0 -1.959009 2.562485 -0.601266 24 1 0 -1.591236 2.879767 -1.426325 25 1 0 -1.240685 2.625128 0.056009 26 8 0 -0.008667 2.188128 1.289730 27 1 0 -0.199820 2.471560 2.184030 28 1 0 -0.173365 1.225230 1.271960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.457308 0.000000 3 C 4.463852 1.416871 0.000000 4 H 5.501426 2.085281 1.092929 0.000000 5 H 4.395261 2.085439 1.092716 1.779470 0.000000 6 H 3.874130 2.028185 1.088703 1.772050 1.767488 7 C 1.523270 3.600522 3.541877 4.614508 3.208783 8 H 2.149493 4.316519 4.343381 5.402877 3.828956 9 H 2.154718 3.676785 3.191414 4.171687 2.699836 10 H 2.174471 2.644021 2.905158 3.996116 2.744516 11 O 1.389488 5.681854 5.461818 6.450969 5.248669 12 H 1.954693 5.692376 5.238644 6.163089 4.918541 13 H 5.151116 0.956537 1.946681 2.366652 2.321266 14 O 1.446092 4.194552 4.084354 4.991347 4.315597 15 C 2.450709 3.521698 3.755220 4.581802 4.295983 16 H 3.334090 3.794923 3.829701 4.449676 4.530951 17 H 2.833911 4.223980 4.697297 5.522152 5.247198 18 H 2.705352 2.487324 2.953863 3.831798 3.527594 19 C 1.518623 5.041220 5.425989 6.484169 5.448016 20 H 2.135378 5.652530 6.039933 7.126225 5.894135 21 H 2.169617 4.467608 5.111974 6.146414 5.255995 22 H 2.151395 5.823240 6.181384 7.197147 6.303436 23 O 3.563553 6.222798 5.371744 6.085493 4.907320 24 H 3.969555 6.149161 5.238029 5.917622 4.603760 25 H 3.513162 5.694405 4.758163 5.396348 4.431652 26 O 3.584346 4.799152 3.856554 4.359924 3.942854 27 H 4.220653 5.496547 4.580068 4.967072 4.787025 28 H 2.738516 4.417265 3.733272 4.413160 3.899792 6 7 8 9 10 6 H 0.000000 7 C 3.265622 0.000000 8 H 4.233651 1.089039 0.000000 9 H 2.860683 1.090220 1.771786 0.000000 10 H 2.828243 1.089007 1.767888 1.766150 0.000000 11 O 4.801375 2.406216 2.688898 2.654815 3.349812 12 H 4.573705 2.485496 2.805773 2.316843 3.504135 13 H 2.823676 4.122329 4.659103 4.211100 3.135127 14 O 3.239282 2.424493 3.365521 2.667070 2.710737 15 C 2.994559 3.079313 4.053924 3.460726 2.830677 16 H 2.933305 3.915629 4.956258 4.059860 3.673068 17 H 4.027418 3.698659 4.523534 4.288445 3.436225 18 H 2.441707 2.779280 3.728460 3.199455 2.174924 19 C 4.953306 2.528291 2.754782 3.467016 2.818430 20 H 5.681979 2.792242 2.576046 3.761697 3.212537 21 H 4.765553 2.761830 3.056802 3.775608 2.613060 22 H 5.578318 3.467800 3.765102 4.286869 3.791656 23 O 4.728307 3.578353 3.916638 2.832683 4.507115 24 H 4.765154 3.612007 3.805259 2.746424 4.501837 25 H 4.016980 3.540085 4.123397 2.708207 4.314609 26 O 2.886279 3.728172 4.649747 3.024914 4.122062 27 H 3.558299 4.580501 5.513147 3.949516 4.959440 28 H 2.725464 3.108699 4.089303 2.654032 3.484110 11 12 13 14 15 11 O 0.000000 12 H 0.973613 0.000000 13 H 6.363875 6.359938 0.000000 14 O 2.254131 2.563010 5.054753 0.000000 15 C 3.569333 3.940146 4.419552 1.416480 0.000000 16 H 4.266543 4.492536 4.741292 2.016919 1.088363 17 H 3.920689 4.499414 5.053079 2.078725 1.091380 18 H 4.001691 4.298163 3.354170 2.091031 1.092190 19 C 2.343188 3.203888 5.652866 2.441214 2.883979 20 H 2.569853 3.408907 6.142790 3.367096 3.927144 21 H 3.302303 4.067537 5.025219 2.781784 2.680960 22 H 2.607425 3.548562 6.508422 2.650250 3.081152 23 O 2.802133 1.833390 6.845214 3.769093 5.061420 24 H 3.358619 2.405606 6.662124 4.325525 5.529779 25 H 3.039070 2.158148 6.378688 3.361620 4.539893 26 O 3.670087 3.131963 5.613895 2.750131 3.512663 27 H 4.206877 3.725311 6.349641 3.203442 3.878557 28 H 3.001766 2.685690 5.281670 1.777239 2.616443 16 17 18 19 20 16 H 0.000000 17 H 1.770260 0.000000 18 H 1.770722 1.781954 0.000000 19 C 3.914678 2.686789 3.125840 0.000000 20 H 4.967621 3.757932 4.041691 1.088297 0.000000 21 H 3.754777 2.340415 2.663297 1.088263 1.762979 22 H 3.976434 2.627334 3.625488 1.089604 1.771913 23 O 5.330287 5.845006 5.328650 4.965856 5.176559 24 H 5.845650 6.364791 5.621309 5.367275 5.474832 25 H 4.651230 5.414682 4.820711 4.998582 5.397932 26 O 3.273908 4.491469 3.843640 5.005231 5.711000 27 H 3.424531 4.770286 4.377897 5.552447 6.320374 28 H 2.531269 3.559497 3.056225 4.091264 4.864814 21 22 23 24 25 21 H 0.000000 22 H 1.774879 0.000000 23 O 5.722151 5.336370 0.000000 24 H 6.050123 5.887732 0.957417 0.000000 25 H 5.641749 5.347942 0.975666 1.544358 0.000000 26 O 5.396403 5.275398 2.742234 3.218671 1.797472 27 H 5.964677 5.657370 3.295586 3.890673 2.373911 28 H 4.467938 4.335708 2.913031 3.468226 2.139491 26 27 28 26 O 0.000000 27 H 0.957416 0.000000 28 H 0.977044 1.544639 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962819 -1.023310 -0.223204 2 8 0 3.417860 -0.246984 -0.496287 3 6 0 2.961042 1.093262 -0.445480 4 1 0 3.767112 1.786031 -0.190887 5 1 0 2.510463 1.403635 -1.391353 6 1 0 2.198157 1.147359 0.329345 7 6 0 -0.072627 -0.499409 -1.342774 8 1 0 -0.457193 -0.837095 -2.304067 9 1 0 -0.063389 0.590715 -1.331698 10 1 0 0.952766 -0.850766 -1.237645 11 8 0 -2.254819 -0.523131 -0.329189 12 1 0 -2.234268 0.427384 -0.539000 13 1 0 4.044210 -0.329747 -1.214479 14 8 0 -0.470747 -0.541667 1.048435 15 6 0 0.706122 -1.134541 1.567952 16 1 0 1.007121 -0.529250 2.420921 17 1 0 0.518346 -2.152949 1.912473 18 1 0 1.521463 -1.142168 0.841289 19 6 0 -1.064177 -2.538546 -0.224293 20 1 0 -1.553714 -2.857968 -1.142288 21 1 0 -0.082190 -3.005755 -0.182669 22 1 0 -1.656351 -2.874091 0.626576 23 8 0 -2.277043 2.250802 -0.725114 24 1 0 -1.935378 2.588044 -1.553474 25 1 0 -1.589047 2.429581 -0.056815 26 8 0 -0.339240 2.200292 1.214529 27 1 0 -0.587303 2.483856 2.094700 28 1 0 -0.374141 1.223950 1.226882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0210338 0.7228835 0.5564548 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.0315038526 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.0119838191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.000211 -0.001809 0.002913 Ang= 0.39 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12253323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2009 126. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2003 87. Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -577.601027451 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296099 -0.000275176 0.000315567 2 8 -0.000061309 -0.000110791 -0.000020456 3 6 0.000059583 0.000353177 -0.000002411 4 1 0.000032925 -0.000047542 0.000014254 5 1 -0.000015181 -0.000026444 -0.000020580 6 1 -0.000038226 0.000019324 0.000042392 7 6 -0.000033856 0.000175901 0.000030538 8 1 -0.000015787 0.000004755 -0.000046572 9 1 0.000006756 0.000068921 0.000010814 10 1 -0.000039144 -0.000270104 -0.000087018 11 8 -0.000339781 0.000010848 -0.000107492 12 1 0.000050726 0.000115854 0.000023779 13 1 0.000110400 0.000005271 0.000000920 14 8 0.000010799 0.000363585 -0.000392474 15 6 0.000161239 -0.000307055 0.000172091 16 1 0.000037102 0.000048500 0.000019022 17 1 -0.000054112 0.000018210 0.000030068 18 1 -0.000133421 -0.000103228 -0.000057702 19 6 0.000015089 0.000075314 0.000029136 20 1 -0.000020693 0.000006899 -0.000056604 21 1 0.000050590 -0.000056627 -0.000006713 22 1 -0.000038631 -0.000013946 0.000033152 23 8 0.000064770 -0.000142342 0.000029429 24 1 -0.000016754 0.000050329 -0.000014919 25 1 -0.000055050 0.000056506 -0.000005571 26 8 -0.000025597 -0.000166053 -0.000020795 27 1 -0.000024575 0.000054257 0.000005355 28 1 0.000016040 0.000091656 0.000082789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392474 RMS 0.000123069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282524 RMS 0.000062417 Search for a local minimum. Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.72D-05 DEPred=-5.48D-06 R= 4.97D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 8.8996D-01 2.0411D-01 Trust test= 4.97D+00 RLast= 6.80D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00121 0.00335 0.00439 0.00470 0.00534 Eigenvalues --- 0.00716 0.00896 0.01216 0.01598 0.01720 Eigenvalues --- 0.01882 0.02155 0.02355 0.02842 0.03092 Eigenvalues --- 0.03705 0.04114 0.04622 0.04850 0.05161 Eigenvalues --- 0.05413 0.05601 0.05740 0.05876 0.06214 Eigenvalues --- 0.06623 0.06724 0.06834 0.07159 0.07219 Eigenvalues --- 0.07788 0.07991 0.08209 0.09129 0.09383 Eigenvalues --- 0.09966 0.10969 0.11192 0.11323 0.11539 Eigenvalues --- 0.11945 0.12740 0.13343 0.15359 0.15880 Eigenvalues --- 0.15986 0.16004 0.16005 0.16032 0.16087 Eigenvalues --- 0.16894 0.17528 0.20711 0.21281 0.28210 Eigenvalues --- 0.30160 0.31961 0.32963 0.33146 0.33186 Eigenvalues --- 0.33512 0.33721 0.33765 0.33794 0.33843 Eigenvalues --- 0.33897 0.33913 0.34810 0.37439 0.41917 Eigenvalues --- 0.43917 0.47020 0.48380 0.49976 0.50236 Eigenvalues --- 0.54701 0.54836 0.55116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.95599121D-06. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.36385 0.09119 -0.78617 -0.92977 2.37727 RFO-DIIS coefs: -0.64855 -0.79239 0.32457 0.00000 Iteration 1 RMS(Cart)= 0.00532588 RMS(Int)= 0.00006218 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00006092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87856 0.00004 -0.00024 0.00040 0.00009 2.87865 R2 2.62575 0.00028 0.00119 0.00001 0.00122 2.62698 R3 2.73272 -0.00010 -0.00036 -0.00007 -0.00052 2.73220 R4 2.86978 -0.00001 -0.00054 0.00033 -0.00021 2.86957 R5 2.67750 0.00028 0.00192 -0.00048 0.00144 2.67894 R6 4.99648 0.00006 0.00163 0.00142 0.00307 4.99955 R7 1.80759 0.00007 0.00009 0.00006 0.00015 1.80774 R8 4.70036 0.00007 0.00174 -0.00133 0.00046 4.70082 R9 2.06534 0.00001 -0.00014 0.00004 -0.00010 2.06523 R10 2.06493 0.00001 -0.00014 0.00011 -0.00003 2.06490 R11 2.05735 0.00006 0.00011 -0.00000 0.00010 2.05745 R12 2.05799 0.00005 0.00025 -0.00009 0.00016 2.05815 R13 2.06022 0.00007 0.00031 -0.00006 0.00025 2.06046 R14 2.05793 0.00009 0.00026 0.00002 0.00028 2.05820 R15 1.83986 0.00006 0.00012 0.00039 0.00056 1.84042 R16 3.46461 -0.00006 -0.00853 0.00099 -0.00750 3.45711 R17 2.67676 0.00022 0.00152 -0.00026 0.00122 2.67798 R18 3.35849 0.00001 -0.00354 0.00117 -0.00242 3.35608 R19 2.05671 0.00005 0.00024 -0.00004 0.00020 2.05690 R20 2.06241 0.00001 -0.00043 0.00018 -0.00024 2.06217 R21 2.06394 -0.00001 -0.00007 0.00000 -0.00000 2.06394 R22 2.05658 0.00006 0.00022 -0.00002 0.00020 2.05679 R23 2.05652 0.00007 0.00018 0.00003 0.00021 2.05673 R24 2.05905 0.00005 0.00017 -0.00001 0.00016 2.05921 R25 1.80926 0.00002 -0.00004 0.00006 0.00001 1.80927 R26 1.84374 -0.00004 -0.00007 0.00018 0.00012 1.84386 R27 3.39673 0.00001 -0.00333 0.00058 -0.00277 3.39396 R28 1.80925 0.00003 0.00002 -0.00004 -0.00002 1.80923 R29 1.84635 -0.00009 -0.00004 0.00002 -0.00006 1.84628 A1 1.94285 -0.00003 -0.00090 0.00049 -0.00039 1.94245 A2 1.91018 -0.00003 -0.00116 0.00026 -0.00092 1.90926 A3 1.96237 0.00003 0.00126 -0.00090 0.00037 1.96274 A4 1.83753 0.00001 0.00037 0.00016 0.00050 1.83803 A5 1.87240 -0.00003 -0.00078 0.00009 -0.00068 1.87173 A6 1.93442 0.00004 0.00115 -0.00003 0.00115 1.93557 A7 1.49620 0.00017 0.00423 0.00016 0.00432 1.50052 A8 1.89641 -0.00007 -0.00093 0.00040 -0.00063 1.89577 A9 1.64620 0.00014 0.00333 0.00061 0.00385 1.65005 A10 1.96083 -0.00001 -0.00020 0.00059 0.00028 1.96111 A11 0.87339 -0.00001 0.00200 0.00035 0.00248 0.87587 A12 2.62979 -0.00003 0.00025 -0.00019 0.00006 2.62985 A13 1.94996 -0.00008 -0.00083 -0.00002 -0.00085 1.94911 A14 1.95043 -0.00003 -0.00107 0.00038 -0.00070 1.94974 A15 1.87386 0.00004 -0.00068 0.00079 0.00011 1.87397 A16 1.90257 0.00006 0.00115 -0.00028 0.00087 1.90344 A17 1.89603 0.00002 0.00082 -0.00045 0.00037 1.89639 A18 1.88914 0.00001 0.00069 -0.00045 0.00024 1.88938 A19 1.91320 0.00003 0.00042 0.00013 0.00053 1.91373 A20 1.91919 -0.00003 -0.00109 0.00074 -0.00032 1.91887 A21 1.94802 0.00001 0.00057 -0.00104 -0.00048 1.94754 A22 1.89865 -0.00000 0.00052 -0.00021 0.00030 1.89895 A23 1.89406 -0.00004 -0.00002 0.00002 0.00003 1.89409 A24 1.88983 0.00003 -0.00039 0.00038 -0.00004 1.88979 A25 2.55216 -0.00019 -0.00041 -0.00119 -0.00172 2.55045 A26 1.92649 -0.00006 -0.00058 0.00030 -0.00031 1.92618 A27 2.05537 -0.00004 -0.00111 0.00044 -0.00070 2.05467 A28 2.02381 0.00005 0.00153 0.00052 0.00196 2.02577 A29 1.91116 0.00005 0.00210 0.00047 0.00272 1.91388 A30 1.85922 -0.00000 -0.00090 0.00060 -0.00030 1.85892 A31 1.94271 -0.00002 -0.00050 0.00024 -0.00030 1.94241 A32 1.95967 -0.00007 -0.00175 0.00005 -0.00162 1.95805 A33 1.89562 0.00001 0.00088 -0.00035 0.00053 1.89616 A34 1.89532 -0.00001 -0.00075 0.00054 -0.00024 1.89508 A35 1.90917 0.00008 0.00297 -0.00103 0.00191 1.91108 A36 2.75035 -0.00023 -0.00113 -0.00090 -0.00201 2.74834 A37 1.90020 -0.00004 -0.00070 0.00004 -0.00066 1.89954 A38 1.94777 0.00004 0.00056 0.00015 0.00071 1.94848 A39 1.92088 0.00000 0.00014 -0.00006 0.00008 1.92096 A40 1.88825 -0.00000 -0.00027 0.00004 -0.00024 1.88801 A41 1.90059 0.00001 -0.00004 -0.00007 -0.00011 1.90048 A42 1.90533 -0.00001 0.00029 -0.00011 0.00019 1.90551 A43 2.01510 0.00005 -0.00003 0.00056 0.00053 2.01563 A44 1.66720 0.00002 0.00196 -0.00012 0.00174 1.66895 A45 1.85089 -0.00001 0.00097 -0.00043 0.00049 1.85138 A46 2.82856 -0.00002 0.00073 -0.00026 0.00030 2.82886 A47 2.01784 -0.00003 -0.00068 -0.00019 -0.00072 2.01711 A48 1.68261 0.00005 0.00010 0.00048 0.00032 1.68293 A49 1.84947 0.00003 0.00182 -0.00096 0.00095 1.85042 A50 3.18736 0.00002 0.00025 0.00047 0.00066 3.18802 A51 3.11407 0.00001 -0.00136 0.00053 -0.00071 3.11337 A52 3.25743 0.00000 0.00018 -0.00027 -0.00007 3.25737 A53 3.02436 -0.00003 -0.00315 -0.00047 -0.00387 3.02048 D1 -1.08964 0.00003 0.00415 0.00106 0.00516 -1.08448 D2 0.99688 0.00002 0.00437 0.00133 0.00567 1.00255 D3 3.09456 0.00005 0.00353 0.00162 0.00509 3.09965 D4 -3.11361 0.00004 0.00493 0.00042 0.00534 -3.10827 D5 -1.02708 0.00004 0.00515 0.00070 0.00584 -1.02124 D6 1.07059 0.00007 0.00431 0.00099 0.00527 1.07586 D7 1.01182 -0.00001 0.00339 0.00090 0.00428 1.01610 D8 3.09834 -0.00001 0.00361 0.00117 0.00478 3.10312 D9 -1.08717 0.00001 0.00277 0.00146 0.00420 -1.08297 D10 -0.75981 -0.00000 -0.00067 -0.00167 -0.00233 -0.76214 D11 1.30831 -0.00004 -0.00230 -0.00101 -0.00333 1.30498 D12 -2.91350 -0.00001 -0.00116 -0.00092 -0.00209 -2.91559 D13 -1.29515 -0.00011 -0.00753 -0.00039 -0.00794 -1.30309 D14 1.01775 -0.00001 -0.00359 0.00148 -0.00208 1.01567 D15 2.89812 -0.00007 -0.00608 -0.00119 -0.00728 2.89084 D16 -1.07216 0.00003 -0.00213 0.00068 -0.00142 -1.07358 D17 0.87898 -0.00006 -0.00592 -0.00137 -0.00732 0.87166 D18 -3.09130 0.00004 -0.00198 0.00050 -0.00146 -3.09276 D19 -1.12185 0.00002 0.00164 -0.00075 0.00087 -1.12098 D20 0.96120 0.00001 0.00119 -0.00059 0.00059 0.96179 D21 3.07941 0.00003 0.00204 -0.00066 0.00136 3.08076 D22 1.01979 -0.00002 0.00078 -0.00065 0.00015 1.01993 D23 3.10283 -0.00002 0.00033 -0.00048 -0.00014 3.10270 D24 -1.06215 -0.00001 0.00117 -0.00055 0.00063 -1.06151 D25 3.01715 0.00000 0.00136 -0.00042 0.00095 3.01809 D26 -1.18299 -0.00000 0.00091 -0.00025 0.00066 -1.18233 D27 0.93521 0.00001 0.00176 -0.00033 0.00143 0.93665 D28 -3.09248 -0.00001 -0.00122 0.00039 -0.00073 -3.09321 D29 -0.95542 -0.00002 -0.00111 0.00029 -0.00072 -0.95614 D30 1.11358 -0.00001 -0.00131 0.00045 -0.00075 1.11282 D31 -1.13493 0.00003 -0.00007 0.00108 0.00098 -1.13395 D32 1.00213 0.00002 0.00004 0.00099 0.00099 1.00312 D33 3.07113 0.00003 -0.00016 0.00115 0.00095 3.07208 D34 2.32948 -0.00001 -0.00337 0.00011 -0.00333 2.32614 D35 -1.81665 -0.00002 -0.00326 0.00001 -0.00332 -1.81997 D36 0.25235 -0.00001 -0.00346 0.00017 -0.00336 0.24899 D37 -0.19944 0.00003 -0.00666 -0.00065 -0.00741 -0.20685 D38 -2.09185 0.00004 -0.00742 -0.00118 -0.00851 -2.10036 D39 1.53325 0.00006 -0.00648 -0.00005 -0.00656 1.52668 D40 -0.45961 0.00004 0.00763 -0.00023 0.00755 -0.45206 D41 -1.86889 -0.00007 0.00460 0.00002 0.00462 -1.86427 D42 -2.94044 -0.00007 0.00081 -0.00287 -0.00220 -2.94264 D43 -1.78751 0.00005 0.00609 0.00004 0.00609 -1.78142 D44 2.38550 0.00003 0.00523 0.00053 0.00571 2.39121 D45 0.32732 0.00004 0.00484 0.00056 0.00536 0.33269 D46 1.17706 0.00004 0.00640 0.00005 0.00650 1.18356 D47 -0.75752 0.00001 0.00404 0.00035 0.00451 -0.75302 D48 2.97102 0.00002 0.00181 0.00020 0.00201 2.97303 D49 -1.24861 0.00002 0.00206 0.00027 0.00231 -1.24630 D50 0.89844 0.00006 0.00429 -0.00086 0.00340 0.90184 D51 0.60908 -0.00007 -0.00174 -0.00158 -0.00329 0.60579 D52 2.67263 -0.00007 -0.00149 -0.00151 -0.00300 2.66964 D53 -1.46350 -0.00003 0.00074 -0.00264 -0.00190 -1.46541 D54 0.41606 -0.00003 0.00490 -0.00024 0.00464 0.42070 D55 2.48575 -0.00004 0.00470 -0.00063 0.00403 2.48978 D56 2.77753 0.00002 0.00643 0.00153 0.00792 2.78545 D57 -1.43597 0.00000 0.00624 0.00114 0.00730 -1.42866 D58 1.38580 -0.00003 -0.00557 0.00049 -0.00503 1.38077 D59 -0.66543 0.00001 -0.00294 -0.00062 -0.00355 -0.66898 D60 -2.73158 -0.00004 -0.00526 0.00008 -0.00515 -2.73673 D61 -0.01750 0.00002 0.00152 0.00005 0.00157 -0.01593 D62 -2.08572 -0.00003 0.00057 -0.00039 0.00020 -2.08551 D63 -1.90080 -0.00004 -0.00817 0.00089 -0.00723 -1.90802 D64 0.03913 0.00001 -0.00610 0.00000 -0.00618 0.03295 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.027205 0.001800 NO RMS Displacement 0.005329 0.001200 NO Predicted change in Energy=-1.049209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083891 -0.871904 -0.234983 2 8 0 3.353164 -0.679050 -0.585380 3 6 0 3.087999 0.709528 -0.479418 4 1 0 3.987218 1.273492 -0.219174 5 1 0 2.669147 1.112830 -1.404569 6 1 0 2.353156 0.840570 0.313188 7 6 0 -0.155444 -0.430524 -1.359113 8 1 0 -0.602212 -0.677255 -2.321255 9 1 0 0.001181 0.647422 -1.310472 10 1 0 0.815217 -0.920066 -1.292615 11 8 0 -2.301475 -0.203721 -0.294145 12 1 0 -2.160056 0.743183 -0.472683 13 1 0 3.950482 -0.820829 -1.319017 14 8 0 -0.506595 -0.501535 1.037787 15 6 0 0.587263 -1.266831 1.513233 16 1 0 0.983743 -0.736249 2.376972 17 1 0 0.267282 -2.260555 1.830966 18 1 0 1.380241 -1.360146 0.768013 19 6 0 -1.384228 -2.359701 -0.281174 20 1 0 -1.929549 -2.579838 -1.197030 21 1 0 -0.472150 -2.953557 -0.278055 22 1 0 -1.999158 -2.643608 0.572454 23 8 0 -1.967791 2.558235 -0.596801 24 1 0 -1.605632 2.878614 -1.423154 25 1 0 -1.246725 2.622957 0.057358 26 8 0 -0.007912 2.190191 1.283612 27 1 0 -0.193960 2.476769 2.177975 28 1 0 -0.171827 1.227133 1.269448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.455045 0.000000 3 C 4.468260 1.417635 0.000000 4 H 5.506280 2.085318 1.092875 0.000000 5 H 4.403680 2.085613 1.092700 1.779968 0.000000 6 H 3.878963 2.028962 1.088757 1.772283 1.767672 7 C 1.523318 3.601494 3.548733 4.622205 3.219056 8 H 2.149984 4.319521 4.351228 5.411749 3.840118 9 H 2.154625 3.677102 3.197336 4.179879 2.709890 10 H 2.174286 2.645646 2.912457 4.003194 2.753590 11 O 1.390136 5.682050 5.469441 6.460297 5.260554 12 H 1.955285 5.694826 5.248168 6.175311 4.932166 13 H 5.150015 0.956616 1.946997 2.365837 2.321244 14 O 1.445817 4.190933 4.085302 4.992497 4.319330 15 C 2.450507 3.521345 3.759034 4.584121 4.302394 16 H 3.334041 3.793805 3.831075 4.449707 4.534285 17 H 2.832343 4.226411 4.702735 5.525440 5.255223 18 H 2.704871 2.487567 2.959066 3.834959 3.535110 19 C 1.518511 5.035872 5.427733 6.485088 5.454387 20 H 2.134879 5.647492 6.042407 7.128288 5.901430 21 H 2.170107 4.461038 5.112084 6.144703 5.260446 22 H 2.151418 5.817853 6.182970 7.197711 6.309716 23 O 3.560624 6.228379 5.384470 6.103712 4.923706 24 H 3.968672 6.160235 5.256020 5.941881 4.625157 25 H 3.510845 5.698714 4.768561 5.412179 4.444297 26 O 3.583335 4.798178 3.858148 4.365749 3.943815 27 H 4.222316 5.493397 4.577787 4.967539 4.784594 28 H 2.738820 4.415822 3.735361 4.417669 3.903149 6 7 8 9 10 6 H 0.000000 7 C 3.271902 0.000000 8 H 4.240080 1.089126 0.000000 9 H 2.864501 1.090350 1.772154 0.000000 10 H 2.836141 1.089154 1.768096 1.766350 0.000000 11 O 4.808844 2.406459 2.687173 2.656988 3.350203 12 H 4.582157 2.486325 2.803879 2.319915 3.505843 13 H 2.824145 4.124631 4.663917 4.213409 3.136946 14 O 3.241059 2.423525 3.364993 2.663129 2.711665 15 C 2.999937 3.082433 4.057801 3.461382 2.836369 16 H 2.936130 3.917850 4.959039 4.059215 3.678051 17 H 4.033795 3.701934 4.528112 4.289030 3.442950 18 H 2.448792 2.783377 3.733636 3.201911 2.181538 19 C 4.956112 2.528554 2.757554 3.467218 2.816580 20 H 5.685201 2.791643 2.577892 3.762418 3.209006 21 H 4.767319 2.763094 3.061558 3.775841 2.611845 22 H 5.581160 3.468136 3.767167 4.286915 3.790750 23 O 4.738041 3.577485 3.912408 2.835028 4.508644 24 H 4.779174 3.613522 3.802320 2.751866 4.506387 25 H 4.025108 3.538507 4.118809 2.707576 4.315906 26 O 2.887532 3.724769 4.644405 3.018194 4.121673 27 H 3.555612 4.578736 5.509773 3.943837 4.960032 28 H 2.727527 3.107640 4.087184 2.649903 3.485526 11 12 13 14 15 11 O 0.000000 12 H 0.973911 0.000000 13 H 6.365387 6.364047 0.000000 14 O 2.254845 2.562182 5.051932 0.000000 15 C 3.569541 3.941038 4.419480 1.417129 0.000000 16 H 4.267448 4.493632 4.740151 2.017330 1.088466 17 H 3.917292 4.496801 5.055805 2.078984 1.091252 18 H 4.002565 4.300817 3.354504 2.090488 1.092188 19 C 2.343024 3.204134 5.648396 2.441860 2.881153 20 H 2.568941 3.408853 6.138710 3.367276 3.924774 21 H 3.302770 4.068513 5.019144 2.782991 2.678827 22 H 2.606806 3.548035 6.503722 2.651934 3.077362 23 O 2.798454 1.829422 6.853147 3.764195 5.060798 24 H 3.355540 2.402259 6.675862 4.323138 5.533161 25 H 3.037459 2.156077 6.384750 3.357303 4.540213 26 O 3.671588 3.132112 5.613271 2.748545 3.515388 27 H 4.211653 3.727847 6.346614 3.204382 3.881588 28 H 3.004591 2.687431 5.280884 1.775959 2.618302 16 17 18 19 20 16 H 0.000000 17 H 1.770579 0.000000 18 H 1.770652 1.783054 0.000000 19 C 3.912624 2.682993 3.121249 0.000000 20 H 4.965841 3.754566 4.037790 1.088405 0.000000 21 H 3.753032 2.339868 2.657926 1.088375 1.763007 22 H 3.973915 2.620560 3.620201 1.089689 1.772000 23 O 5.329964 5.840406 5.331580 4.962486 5.173154 24 H 5.849194 6.364603 5.628831 5.365919 5.472728 25 H 4.651867 5.411710 4.824012 4.996038 5.395258 26 O 3.277632 4.492713 3.846778 5.004430 5.709592 27 H 3.427838 4.772358 4.380413 5.554781 6.322357 28 H 2.533145 3.559788 3.058491 4.091421 4.864784 21 22 23 24 25 21 H 0.000000 22 H 1.775158 0.000000 23 O 5.720000 5.331726 0.000000 24 H 6.050641 5.884917 0.957425 0.000000 25 H 5.640034 5.344921 0.975730 1.544698 0.000000 26 O 5.395597 5.276022 2.740901 3.217642 1.796008 27 H 5.966399 5.661686 3.294313 3.888757 2.372067 28 H 4.468012 4.336770 2.912079 3.468904 2.138433 26 27 28 26 O 0.000000 27 H 0.957406 0.000000 28 H 0.977010 1.545154 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960699 -1.023898 -0.222377 2 8 0 3.417204 -0.245516 -0.497180 3 6 0 2.965672 1.097276 -0.445041 4 1 0 3.774805 1.785544 -0.188196 5 1 0 2.517930 1.410223 -1.391394 6 1 0 2.201802 1.153537 0.328734 7 6 0 -0.074219 -0.497876 -1.343961 8 1 0 -0.461508 -0.833637 -2.304933 9 1 0 -0.064872 0.592350 -1.330370 10 1 0 0.951576 -0.849551 -1.242340 11 8 0 -2.255264 -0.528392 -0.327519 12 1 0 -2.238150 0.422657 -0.536600 13 1 0 4.044912 -0.329059 -1.214199 14 8 0 -0.467861 -0.538030 1.047045 15 6 0 0.707564 -1.132935 1.569268 16 1 0 1.009202 -0.526040 2.421003 17 1 0 0.516627 -2.149944 1.915776 18 1 0 1.522870 -1.142456 0.842591 19 6 0 -1.057459 -2.539323 -0.221767 20 1 0 -1.547020 -2.860548 -1.139247 21 1 0 -0.074237 -3.004258 -0.180890 22 1 0 -1.648241 -2.875841 0.629793 23 8 0 -2.288455 2.242077 -0.720892 24 1 0 -1.953612 2.581489 -1.551159 25 1 0 -1.597887 2.424639 -0.056184 26 8 0 -0.340816 2.202899 1.207243 27 1 0 -0.584231 2.490538 2.087379 28 1 0 -0.373602 1.226582 1.223925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0224997 0.7221590 0.5559815 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.9806137866 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 643.9611094662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000455 -0.000301 -0.000829 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12265452. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2010 308. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-15 for 1986 329. Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -577.601033336 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023377 0.000043898 0.000142309 2 8 -0.000110441 0.000270943 -0.000022064 3 6 0.000101302 -0.000139178 -0.000035485 4 1 -0.000004759 0.000021954 -0.000009302 5 1 0.000003577 0.000022013 0.000006185 6 1 -0.000014179 -0.000029305 0.000014604 7 6 0.000064859 0.000144069 0.000021763 8 1 -0.000002020 0.000003802 0.000012573 9 1 -0.000021567 -0.000015024 -0.000030793 10 1 -0.000065309 -0.000203136 -0.000062534 11 8 0.000019165 -0.000005249 -0.000045680 12 1 0.000005446 -0.000084822 0.000050419 13 1 0.000060954 0.000000791 0.000060974 14 8 0.000092592 -0.000036802 -0.000110314 15 6 -0.000006697 0.000218514 0.000015898 16 1 -0.000014816 -0.000006517 -0.000019408 17 1 0.000016837 -0.000018760 0.000005710 18 1 -0.000098120 -0.000258241 -0.000019386 19 6 -0.000001096 -0.000029357 -0.000032810 20 1 0.000000539 0.000006689 0.000012270 21 1 -0.000004734 0.000018217 0.000008772 22 1 0.000000002 -0.000010586 -0.000007367 23 8 0.000015473 -0.000040138 -0.000000187 24 1 0.000008729 0.000044814 0.000014886 25 1 -0.000025006 0.000063265 -0.000046525 26 8 0.000008245 -0.000036602 -0.000007021 27 1 -0.000026153 0.000000275 0.000016255 28 1 0.000020552 0.000054473 0.000066259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270943 RMS 0.000069906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244205 RMS 0.000039553 Search for a local minimum. Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -5.88D-06 DEPred=-1.05D-06 R= 5.61D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 8.8996D-01 1.1334D-01 Trust test= 5.61D+00 RLast= 3.78D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00121 0.00337 0.00431 0.00440 0.00469 Eigenvalues --- 0.00706 0.00855 0.01246 0.01545 0.01692 Eigenvalues --- 0.01920 0.01985 0.02262 0.02813 0.02892 Eigenvalues --- 0.03722 0.04100 0.04377 0.04849 0.05072 Eigenvalues --- 0.05411 0.05589 0.05790 0.05879 0.06218 Eigenvalues --- 0.06512 0.06727 0.06828 0.07096 0.07198 Eigenvalues --- 0.07774 0.07983 0.08190 0.09138 0.09310 Eigenvalues --- 0.09965 0.10950 0.11103 0.11312 0.11508 Eigenvalues --- 0.11604 0.12740 0.13219 0.15347 0.15687 Eigenvalues --- 0.15985 0.16003 0.16007 0.16083 0.16196 Eigenvalues --- 0.16822 0.17566 0.19552 0.21276 0.28200 Eigenvalues --- 0.30177 0.31972 0.32961 0.33140 0.33186 Eigenvalues --- 0.33517 0.33722 0.33767 0.33812 0.33845 Eigenvalues --- 0.33892 0.33912 0.34855 0.37104 0.42119 Eigenvalues --- 0.44968 0.46310 0.48489 0.49957 0.50248 Eigenvalues --- 0.54712 0.54833 0.55209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.63398067D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43663 -0.52745 0.43489 -0.25914 -0.57401 RFO-DIIS coefs: 0.87141 -0.38233 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00387580 RMS(Int)= 0.00005387 Iteration 2 RMS(Cart)= 0.00001485 RMS(Int)= 0.00005012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87865 0.00003 0.00005 0.00010 0.00019 2.87884 R2 2.62698 -0.00005 0.00030 -0.00015 0.00015 2.62713 R3 2.73220 -0.00006 0.00021 -0.00038 -0.00016 2.73203 R4 2.86957 0.00001 -0.00003 -0.00004 -0.00007 2.86950 R5 2.67894 -0.00014 0.00078 -0.00057 0.00020 2.67915 R6 4.99955 0.00004 0.01558 0.00109 0.01668 5.01623 R7 1.80774 -0.00001 0.00014 -0.00010 0.00004 1.80778 R8 4.70082 0.00003 0.01039 -0.00036 0.01000 4.71082 R9 2.06523 0.00000 0.00007 -0.00007 0.00001 2.06524 R10 2.06490 0.00000 0.00006 -0.00005 0.00000 2.06491 R11 2.05745 0.00002 0.00013 -0.00009 0.00004 2.05750 R12 2.05815 -0.00001 0.00021 -0.00018 0.00004 2.05819 R13 2.06046 -0.00002 0.00021 -0.00021 0.00000 2.06047 R14 2.05820 0.00003 0.00032 -0.00016 0.00017 2.05837 R15 1.84042 -0.00004 0.00016 -0.00001 0.00016 1.84058 R16 3.45711 0.00005 -0.00437 0.00090 -0.00346 3.45364 R17 2.67798 -0.00009 0.00046 -0.00032 0.00014 2.67812 R18 3.35608 0.00005 -0.00196 0.00080 -0.00116 3.35491 R19 2.05690 -0.00002 0.00022 -0.00021 0.00000 2.05691 R20 2.06217 0.00001 -0.00007 0.00005 -0.00001 2.06215 R21 2.06394 -0.00004 0.00004 -0.00017 -0.00016 2.06377 R22 2.05679 -0.00001 0.00026 -0.00022 0.00003 2.05682 R23 2.05673 -0.00001 0.00018 -0.00012 0.00006 2.05679 R24 2.05921 -0.00000 0.00018 -0.00012 0.00006 2.05927 R25 1.80927 0.00001 0.00005 -0.00004 0.00001 1.80928 R26 1.84386 -0.00003 0.00002 0.00002 0.00005 1.84391 R27 3.39396 0.00002 -0.00205 0.00045 -0.00159 3.39237 R28 1.80923 0.00002 0.00008 -0.00006 0.00003 1.80926 R29 1.84628 -0.00002 0.00000 -0.00002 -0.00003 1.84625 A1 1.94245 0.00000 -0.00057 0.00049 -0.00007 1.94238 A2 1.90926 -0.00000 -0.00048 0.00035 -0.00011 1.90915 A3 1.96274 -0.00002 0.00039 -0.00041 -0.00004 1.96270 A4 1.83803 -0.00000 0.00025 -0.00000 0.00023 1.83826 A5 1.87173 -0.00000 -0.00046 0.00036 -0.00008 1.87164 A6 1.93557 0.00003 0.00086 -0.00077 0.00009 1.93566 A7 1.50052 0.00006 -0.00259 0.00010 -0.00258 1.49794 A8 1.89577 -0.00002 -0.00051 0.00020 -0.00024 1.89554 A9 1.65005 0.00004 -0.00573 0.00033 -0.00539 1.64466 A10 1.96111 0.00002 0.00139 0.00072 0.00225 1.96336 A11 0.87587 -0.00002 -0.00199 -0.00001 -0.00200 0.87387 A12 2.62985 -0.00001 0.00460 0.00004 0.00440 2.63426 A13 1.94911 0.00003 -0.00052 0.00051 -0.00001 1.94910 A14 1.94974 0.00003 -0.00030 0.00022 -0.00008 1.94966 A15 1.87397 -0.00006 0.00029 -0.00056 -0.00026 1.87371 A16 1.90344 -0.00003 0.00029 -0.00014 0.00015 1.90359 A17 1.89639 0.00001 0.00009 -0.00001 0.00008 1.89647 A18 1.88938 0.00001 0.00018 -0.00005 0.00013 1.88952 A19 1.91373 0.00001 0.00019 -0.00022 -0.00004 1.91369 A20 1.91887 -0.00001 -0.00039 0.00035 -0.00000 1.91886 A21 1.94754 0.00000 0.00007 -0.00011 -0.00008 1.94745 A22 1.89895 -0.00001 0.00010 -0.00010 -0.00001 1.89894 A23 1.89409 -0.00001 -0.00008 -0.00010 -0.00015 1.89395 A24 1.88979 0.00002 0.00011 0.00017 0.00028 1.89008 A25 2.55045 -0.00022 -0.00220 -0.00115 -0.00338 2.54706 A26 1.92618 -0.00001 -0.00027 0.00003 -0.00026 1.92592 A27 2.05467 -0.00000 -0.00015 -0.00007 -0.00027 2.05440 A28 2.02577 0.00003 0.00077 0.00077 0.00150 2.02728 A29 1.91388 -0.00001 0.00170 0.00038 0.00212 1.91600 A30 1.85892 -0.00003 -0.00008 -0.00007 -0.00010 1.85882 A31 1.94241 0.00004 0.00014 0.00001 0.00018 1.94259 A32 1.95805 0.00001 -0.00123 0.00054 -0.00085 1.95720 A33 1.89616 -0.00000 0.00034 -0.00008 0.00026 1.89642 A34 1.89508 0.00003 -0.00023 0.00020 0.00001 1.89509 A35 1.91108 -0.00005 0.00106 -0.00060 0.00051 1.91160 A36 2.74834 -0.00024 -0.00367 -0.00141 -0.00513 2.74321 A37 1.89954 -0.00000 -0.00014 -0.00014 -0.00028 1.89926 A38 1.94848 -0.00002 0.00037 -0.00023 0.00013 1.94861 A39 1.92096 0.00002 -0.00013 0.00023 0.00009 1.92106 A40 1.88801 0.00001 -0.00020 0.00025 0.00005 1.88807 A41 1.90048 -0.00001 -0.00006 0.00001 -0.00005 1.90043 A42 1.90551 -0.00000 0.00015 -0.00011 0.00004 1.90556 A43 2.01563 0.00005 0.00043 0.00053 0.00096 2.01659 A44 1.66895 0.00002 0.00050 -0.00002 0.00046 1.66941 A45 1.85138 -0.00002 0.00037 -0.00016 0.00020 1.85157 A46 2.82886 -0.00004 0.00029 -0.00024 0.00002 2.82888 A47 2.01711 -0.00001 -0.00181 -0.00017 -0.00194 2.01517 A48 1.68293 0.00001 0.00001 0.00015 0.00011 1.68304 A49 1.85042 -0.00001 0.00059 -0.00051 0.00008 1.85050 A50 3.18802 0.00003 0.00050 0.00005 0.00053 3.18855 A51 3.11337 0.00004 -0.00026 0.00046 0.00023 3.11360 A52 3.25737 -0.00000 0.00082 -0.00046 0.00039 3.25776 A53 3.02048 -0.00001 -0.00067 -0.00017 -0.00090 3.01958 D1 -1.08448 0.00001 0.00153 -0.00044 0.00108 -1.08340 D2 1.00255 0.00000 0.00153 -0.00048 0.00104 1.00359 D3 3.09965 0.00003 0.00146 -0.00010 0.00134 3.10099 D4 -3.10827 0.00002 0.00185 -0.00093 0.00090 -3.10736 D5 -1.02124 0.00000 0.00185 -0.00097 0.00087 -1.02037 D6 1.07586 0.00003 0.00177 -0.00059 0.00117 1.07702 D7 1.01610 -0.00000 0.00081 0.00009 0.00089 1.01699 D8 3.10312 -0.00001 0.00081 0.00004 0.00086 3.10398 D9 -1.08297 0.00001 0.00074 0.00043 0.00116 -1.08181 D10 -0.76214 -0.00002 0.00054 -0.00128 -0.00077 -0.76291 D11 1.30498 -0.00002 -0.00019 -0.00061 -0.00080 1.30418 D12 -2.91559 0.00000 0.00071 -0.00132 -0.00062 -2.91620 D13 -1.30309 -0.00001 -0.00266 0.00028 -0.00236 -1.30545 D14 1.01567 0.00001 0.00080 0.00172 0.00254 1.01821 D15 2.89084 -0.00001 -0.00188 -0.00047 -0.00235 2.88849 D16 -1.07358 0.00001 0.00158 0.00096 0.00255 -1.07104 D17 0.87166 -0.00002 -0.00190 -0.00052 -0.00242 0.86924 D18 -3.09276 0.00000 0.00156 0.00091 0.00247 -3.09029 D19 -1.12098 0.00001 0.00051 0.00009 0.00060 -1.12038 D20 0.96179 0.00001 0.00040 0.00016 0.00056 0.96235 D21 3.08076 0.00000 0.00074 0.00003 0.00077 3.08153 D22 1.01993 -0.00001 -0.00028 0.00069 0.00042 1.02035 D23 3.10270 -0.00000 -0.00038 0.00077 0.00039 3.10309 D24 -1.06151 -0.00001 -0.00004 0.00063 0.00060 -1.06092 D25 3.01809 0.00000 0.00021 0.00050 0.00070 3.01879 D26 -1.18233 0.00000 0.00010 0.00057 0.00067 -1.18166 D27 0.93665 0.00000 0.00045 0.00044 0.00088 0.93752 D28 -3.09321 -0.00002 0.00198 -0.00028 0.00166 -3.09155 D29 -0.95614 -0.00001 0.00175 0.00006 0.00179 -0.95435 D30 1.11282 -0.00002 0.00198 -0.00022 0.00174 1.11456 D31 -1.13395 0.00001 0.00250 0.00052 0.00316 -1.13079 D32 1.00312 0.00002 0.00228 0.00087 0.00328 1.00640 D33 3.07208 0.00002 0.00251 0.00059 0.00323 3.07532 D34 2.32614 -0.00000 0.00359 -0.00024 0.00325 2.32939 D35 -1.81997 0.00000 0.00337 0.00011 0.00337 -1.81660 D36 0.24899 -0.00000 0.00360 -0.00017 0.00332 0.25231 D37 -0.20685 0.00004 0.00370 0.00051 0.00413 -0.20272 D38 -2.10036 0.00004 0.00520 0.00021 0.00530 -2.09506 D39 1.52668 0.00005 -0.00124 0.00086 -0.00035 1.52633 D40 -0.45206 -0.00000 -0.00567 0.00099 -0.00473 -0.45679 D41 -1.86427 -0.00004 -0.00658 0.00114 -0.00553 -1.86980 D42 -2.94264 -0.00005 0.00207 -0.00076 0.00158 -2.94106 D43 -1.78142 0.00004 0.00193 0.00053 0.00242 -1.77900 D44 2.39121 0.00004 0.00170 0.00094 0.00261 2.39383 D45 0.33269 0.00005 0.00157 0.00102 0.00255 0.33524 D46 1.18356 -0.00000 0.00132 -0.00097 0.00035 1.18392 D47 -0.75302 -0.00001 0.00040 -0.00094 -0.00052 -0.75354 D48 2.97303 -0.00000 -0.00055 0.00066 0.00009 2.97312 D49 -1.24630 -0.00000 -0.00011 0.00053 0.00044 -1.24587 D50 0.90184 -0.00003 0.00047 0.00015 0.00062 0.90245 D51 0.60579 -0.00004 -0.00345 -0.00088 -0.00433 0.60145 D52 2.66964 -0.00004 -0.00301 -0.00100 -0.00399 2.66565 D53 -1.46541 -0.00006 -0.00243 -0.00138 -0.00381 -1.46921 D54 0.42070 -0.00001 -0.00183 -0.00143 -0.00325 0.41745 D55 2.48978 -0.00003 -0.00367 -0.00182 -0.00550 2.48428 D56 2.78545 0.00001 0.00033 -0.00025 0.00005 2.78550 D57 -1.42866 0.00000 -0.00152 -0.00064 -0.00219 -1.43086 D58 1.38077 -0.00004 0.00636 -0.00182 0.00456 1.38533 D59 -0.66898 -0.00003 0.00733 -0.00218 0.00518 -0.66379 D60 -2.73673 -0.00002 0.00644 -0.00186 0.00457 -2.73216 D61 -0.01593 0.00002 -0.00457 0.00032 -0.00424 -0.02017 D62 -2.08551 -0.00003 -0.00531 -0.00019 -0.00550 -2.09102 D63 -1.90802 0.00000 0.00446 0.00144 0.00589 -1.90213 D64 0.03295 -0.00001 0.00459 0.00088 0.00545 0.03841 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.015304 0.001800 NO RMS Displacement 0.003873 0.001200 NO Predicted change in Energy=-2.210483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083868 -0.871414 -0.235226 2 8 0 3.358938 -0.678202 -0.587189 3 6 0 3.086659 0.708649 -0.475360 4 1 0 3.983351 1.276298 -0.214401 5 1 0 2.664039 1.113245 -1.398232 6 1 0 2.352506 0.832472 0.319076 7 6 0 -0.157129 -0.432060 -1.361691 8 1 0 -0.606370 -0.678733 -2.322717 9 1 0 0.001161 0.645688 -1.314064 10 1 0 0.812911 -0.923280 -1.297053 11 8 0 -2.301144 -0.202388 -0.293080 12 1 0 -2.159061 0.744351 -0.472428 13 1 0 3.958010 -0.813471 -1.320650 14 8 0 -0.503775 -0.499997 1.035868 15 6 0 0.588565 -1.267681 1.511169 16 1 0 0.987848 -0.736553 2.373282 17 1 0 0.266344 -2.259997 1.831008 18 1 0 1.379810 -1.363829 0.764594 19 6 0 -1.385464 -2.358986 -0.279183 20 1 0 -1.932153 -2.579520 -1.194148 21 1 0 -0.473918 -2.953719 -0.276553 22 1 0 -1.999679 -2.641410 0.575492 23 8 0 -1.966578 2.557492 -0.597153 24 1 0 -1.605688 2.878420 -1.423856 25 1 0 -1.244902 2.622662 0.056329 26 8 0 -0.007101 2.191293 1.282863 27 1 0 -0.195809 2.478146 2.176595 28 1 0 -0.170014 1.228080 1.268674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.460912 0.000000 3 C 4.466269 1.417744 0.000000 4 H 5.503618 2.085409 1.092878 0.000000 5 H 4.397529 2.085655 1.092702 1.780064 0.000000 6 H 3.875454 2.028881 1.088780 1.772353 1.767776 7 C 1.523417 3.608763 3.550910 4.623672 3.216876 8 H 2.150058 4.328479 4.356147 5.415966 3.842061 9 H 2.154711 3.681807 3.198076 4.179087 2.704924 10 H 2.174382 2.654473 2.916900 4.007739 2.753969 11 O 1.390218 5.687656 5.467325 6.456593 5.254074 12 H 1.955250 5.699574 5.245842 6.170800 4.924986 13 H 5.157716 0.956634 1.946951 2.364649 2.322200 14 O 1.445731 4.193641 4.078707 4.985248 4.308414 15 C 2.450297 3.524991 3.754018 4.579737 4.294300 16 H 3.333843 3.793397 3.822091 4.440800 4.522796 17 H 2.832059 4.232481 4.699614 5.523154 5.249351 18 H 2.704038 2.492860 2.957361 3.834987 3.530290 19 C 1.518474 5.042743 5.426671 6.484109 5.450425 20 H 2.134654 5.655003 6.042945 7.128845 5.899419 21 H 2.170193 4.468250 5.111768 6.145254 5.257863 22 H 2.151478 5.824156 6.180454 7.195069 6.304227 23 O 3.559152 6.231447 5.382216 6.098329 4.916318 24 H 3.968172 6.164177 5.256012 5.938597 4.620288 25 H 3.509915 5.701330 4.765350 5.405611 4.435528 26 O 3.583880 4.802220 3.854989 4.359212 3.935155 27 H 4.221976 5.498842 4.575870 4.962528 4.777140 28 H 2.739475 4.419462 3.730601 4.410474 3.893255 6 7 8 9 10 6 H 0.000000 7 C 3.274491 0.000000 8 H 4.244733 1.089145 0.000000 9 H 2.868948 1.090351 1.772164 0.000000 10 H 2.839876 1.089244 1.768092 1.766604 0.000000 11 O 4.806468 2.406550 2.686744 2.657490 3.350371 12 H 4.581319 2.486456 2.803496 2.320484 3.506225 13 H 2.824088 4.132981 4.675025 4.217327 3.147104 14 O 3.232276 2.423441 3.364902 2.662656 2.712075 15 C 2.990521 3.083447 4.058745 3.462365 2.838143 16 H 2.922993 3.918381 4.959565 4.059638 3.679243 17 H 4.025093 3.703243 4.529399 4.290083 3.445332 18 H 2.443023 2.784144 3.734402 3.203069 2.183082 19 C 4.951338 2.528572 2.757947 3.467243 2.816055 20 H 5.682415 2.791122 2.577666 3.762187 3.207662 21 H 4.762214 2.763447 3.062661 3.775958 2.611518 22 H 5.574506 3.468269 3.767363 4.287050 3.790653 23 O 4.740217 3.577156 3.911635 2.835657 4.509012 24 H 4.784456 3.614065 3.802621 2.753018 4.507618 25 H 4.026806 3.539119 4.119077 2.709073 4.317400 26 O 2.888430 3.728023 4.647191 3.022085 4.126615 27 H 3.557040 4.581513 5.511647 3.947328 4.965224 28 H 2.724216 3.110475 4.089552 2.653115 3.489621 11 12 13 14 15 11 O 0.000000 12 H 0.973996 0.000000 13 H 6.372310 6.369054 0.000000 14 O 2.255041 2.561899 5.055588 0.000000 15 C 3.569396 3.941114 4.424778 1.417201 0.000000 16 H 4.267586 4.493793 4.740560 2.017319 1.088468 17 H 3.916312 4.496055 5.064957 2.079166 1.091245 18 H 4.002130 4.300959 3.361287 2.089901 1.092102 19 C 2.342986 3.204138 5.659151 2.441839 2.879774 20 H 2.568820 3.408883 6.150525 3.367143 3.923479 21 H 3.302855 4.068635 5.031181 2.782820 2.677227 22 H 2.606555 3.547804 6.513891 2.652418 3.075976 23 O 2.796664 1.827590 6.854749 3.762285 5.060210 24 H 3.354652 2.401185 6.677982 4.321823 5.533468 25 H 3.036221 2.154837 6.385404 3.355557 4.540147 26 O 3.670959 3.131392 5.615069 2.747860 3.517307 27 H 4.209156 3.725282 6.349778 3.203972 3.884489 28 H 3.004502 2.687329 5.283287 1.775344 2.619747 16 17 18 19 20 16 H 0.000000 17 H 1.770738 0.000000 18 H 1.770589 1.783301 0.000000 19 C 3.911582 2.681637 3.118742 0.000000 20 H 4.964826 3.753272 4.035304 1.088423 0.000000 21 H 3.751561 2.339027 2.654815 1.088407 1.763081 22 H 3.973141 2.618522 3.617861 1.089721 1.772009 23 O 5.329432 5.838673 5.331924 4.960903 5.171700 24 H 5.849163 6.364116 5.630202 5.365557 5.472518 25 H 4.651641 5.410518 4.825232 4.994912 5.394322 26 O 3.278905 4.493242 3.851106 5.004490 5.709822 27 H 3.431329 4.773156 4.386011 5.553735 6.321138 28 H 2.533888 3.559960 3.061706 4.091482 4.865023 21 22 23 24 25 21 H 0.000000 22 H 1.775236 0.000000 23 O 5.718763 5.329612 0.000000 24 H 6.050706 5.883973 0.957431 0.000000 25 H 5.639259 5.343189 0.975757 1.544839 0.000000 26 O 5.396373 5.275012 2.740093 3.217755 1.795164 27 H 5.966610 5.659269 3.291746 3.887315 2.370022 28 H 4.468504 4.336027 2.911406 3.469077 2.137761 26 27 28 26 O 0.000000 27 H 0.957419 0.000000 28 H 0.976996 1.545202 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961751 -1.023538 -0.221728 2 8 0 3.421950 -0.245320 -0.499714 3 6 0 2.963836 1.095132 -0.442112 4 1 0 3.770219 1.786612 -0.185241 5 1 0 2.511907 1.408705 -1.386268 6 1 0 2.201842 1.144872 0.333989 7 6 0 -0.076868 -0.500462 -1.346084 8 1 0 -0.467042 -0.836705 -2.305741 9 1 0 -0.065533 0.589761 -1.333860 10 1 0 0.948519 -0.854175 -1.246482 11 8 0 -2.256059 -0.526813 -0.325343 12 1 0 -2.238067 0.424056 -0.535559 13 1 0 4.050263 -0.322594 -1.216932 14 8 0 -0.465702 -0.535987 1.045697 15 6 0 0.708557 -1.133586 1.567661 16 1 0 1.013372 -0.525598 2.417486 17 1 0 0.515011 -2.149258 1.916609 18 1 0 1.522316 -1.146662 0.839436 19 6 0 -1.060235 -2.538811 -0.218344 20 1 0 -1.551502 -2.860785 -1.134671 21 1 0 -0.077520 -3.004944 -0.178089 22 1 0 -1.650341 -2.873271 0.634536 23 8 0 -2.287470 2.241540 -0.721021 24 1 0 -1.954134 2.580929 -1.551910 25 1 0 -1.596079 2.424663 -0.057285 26 8 0 -0.339849 2.204304 1.206021 27 1 0 -0.585559 2.492214 2.085445 28 1 0 -0.371870 1.227982 1.223062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0228929 0.7218307 0.5557421 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.9662511318 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 643.9467429151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000211 -0.000193 0.000152 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12265452. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2007 320. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1695 1107. Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -577.601036244 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075062 0.000062797 0.000092278 2 8 -0.000120456 0.000337572 -0.000024934 3 6 0.000088509 -0.000221894 -0.000014951 4 1 -0.000017760 0.000023773 -0.000008964 5 1 0.000008741 0.000030911 0.000012127 6 1 0.000013083 0.000011978 -0.000018963 7 6 0.000069443 0.000102911 0.000040621 8 1 0.000005622 0.000001417 0.000023606 9 1 -0.000010690 -0.000024397 -0.000023571 10 1 -0.000091665 -0.000156857 -0.000053279 11 8 0.000119809 -0.000004447 -0.000032583 12 1 -0.000034376 -0.000121384 0.000052912 13 1 0.000040454 -0.000017402 0.000069387 14 8 0.000075194 -0.000129779 -0.000036305 15 6 -0.000062247 0.000363992 -0.000013844 16 1 -0.000012334 -0.000026450 -0.000012748 17 1 0.000031857 -0.000002447 -0.000006079 18 1 -0.000012705 -0.000340843 -0.000017502 19 6 -0.000021509 -0.000060366 -0.000062640 20 1 0.000006268 -0.000007883 0.000025268 21 1 -0.000031690 0.000030438 -0.000000878 22 1 0.000016580 -0.000001004 -0.000019210 23 8 0.000006527 0.000008825 -0.000040441 24 1 0.000009561 0.000040024 0.000024609 25 1 -0.000023624 0.000066863 -0.000037200 26 8 0.000023753 0.000006564 0.000020960 27 1 -0.000016406 -0.000011440 0.000009945 28 1 0.000015125 0.000038528 0.000052377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363992 RMS 0.000085207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243564 RMS 0.000043243 Search for a local minimum. Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -2.91D-06 DEPred=-2.21D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.8996D-01 9.6388D-02 Trust test= 1.32D+00 RLast= 3.21D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00111 0.00348 0.00358 0.00454 0.00468 Eigenvalues --- 0.00695 0.00794 0.01243 0.01382 0.01648 Eigenvalues --- 0.01802 0.01887 0.02218 0.02784 0.02913 Eigenvalues --- 0.03819 0.04005 0.04515 0.04862 0.05084 Eigenvalues --- 0.05412 0.05589 0.05798 0.05880 0.06229 Eigenvalues --- 0.06508 0.06730 0.06847 0.07085 0.07166 Eigenvalues --- 0.07760 0.07986 0.08190 0.09124 0.09373 Eigenvalues --- 0.09970 0.10873 0.10951 0.11296 0.11455 Eigenvalues --- 0.11578 0.12792 0.13240 0.15147 0.15559 Eigenvalues --- 0.15981 0.16005 0.16007 0.16059 0.16254 Eigenvalues --- 0.16682 0.17508 0.18627 0.21254 0.28218 Eigenvalues --- 0.30236 0.31935 0.32956 0.33139 0.33186 Eigenvalues --- 0.33523 0.33722 0.33773 0.33806 0.33843 Eigenvalues --- 0.33891 0.33912 0.35061 0.36759 0.42529 Eigenvalues --- 0.45549 0.46880 0.48444 0.49956 0.50221 Eigenvalues --- 0.54724 0.54830 0.55258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.52697945D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66715 -0.00323 -1.28662 1.40146 -1.08292 RFO-DIIS coefs: 0.13940 0.16475 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00374343 RMS(Int)= 0.00010121 Iteration 2 RMS(Cart)= 0.00001256 RMS(Int)= 0.00010075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87884 0.00001 0.00031 -0.00016 0.00013 2.87897 R2 2.62713 -0.00011 0.00043 -0.00023 0.00018 2.62731 R3 2.73203 -0.00002 0.00009 -0.00034 -0.00028 2.73176 R4 2.86950 0.00004 0.00007 -0.00006 0.00000 2.86950 R5 2.67915 -0.00018 0.00067 -0.00059 0.00008 2.67923 R6 5.01623 0.00005 0.01561 0.00106 0.01668 5.03291 R7 1.80778 -0.00003 0.00018 -0.00018 0.00001 1.80778 R8 4.71082 0.00000 0.01085 -0.00082 0.01005 4.72088 R9 2.06524 -0.00000 0.00009 -0.00009 0.00000 2.06524 R10 2.06491 -0.00000 0.00007 -0.00005 0.00001 2.06492 R11 2.05750 -0.00002 0.00018 -0.00017 0.00002 2.05751 R12 2.05819 -0.00002 0.00023 -0.00019 0.00004 2.05822 R13 2.06047 -0.00003 0.00023 -0.00023 -0.00001 2.06046 R14 2.05837 0.00000 0.00056 -0.00044 0.00014 2.05851 R15 1.84058 -0.00003 0.00020 -0.00008 0.00012 1.84070 R16 3.45364 0.00010 -0.00379 0.00102 -0.00277 3.45088 R17 2.67812 -0.00013 0.00048 -0.00032 0.00014 2.67826 R18 3.35491 0.00006 -0.00131 0.00089 -0.00042 3.35449 R19 2.05691 -0.00003 0.00022 -0.00024 -0.00002 2.05689 R20 2.06215 -0.00001 0.00004 -0.00010 -0.00006 2.06209 R21 2.06377 -0.00000 -0.00008 -0.00002 -0.00009 2.06369 R22 2.05682 -0.00002 0.00027 -0.00025 0.00002 2.05685 R23 2.05679 -0.00004 0.00028 -0.00028 -0.00000 2.05679 R24 2.05927 -0.00002 0.00023 -0.00019 0.00004 2.05931 R25 1.80928 -0.00000 0.00007 -0.00007 -0.00000 1.80928 R26 1.84391 -0.00000 -0.00003 0.00003 -0.00000 1.84391 R27 3.39237 0.00004 -0.00187 0.00063 -0.00123 3.39114 R28 1.80926 0.00001 0.00011 -0.00008 0.00003 1.80929 R29 1.84625 0.00002 -0.00014 0.00007 -0.00007 1.84619 A1 1.94238 0.00001 -0.00060 0.00040 -0.00024 1.94214 A2 1.90915 -0.00002 -0.00038 0.00018 -0.00021 1.90894 A3 1.96270 -0.00003 0.00013 -0.00023 -0.00007 1.96263 A4 1.83826 -0.00001 0.00053 -0.00030 0.00023 1.83849 A5 1.87164 -0.00000 -0.00025 0.00001 -0.00023 1.87141 A6 1.93566 0.00006 0.00060 -0.00006 0.00055 1.93621 A7 1.49794 0.00007 -0.00124 -0.00038 -0.00141 1.49652 A8 1.89554 -0.00003 -0.00012 -0.00002 -0.00022 1.89532 A9 1.64466 0.00008 -0.00403 0.00068 -0.00333 1.64133 A10 1.96336 0.00001 0.00223 0.00097 0.00293 1.96629 A11 0.87387 -0.00002 -0.00149 0.00004 -0.00138 0.87249 A12 2.63426 -0.00003 0.00322 -0.00006 0.00373 2.63798 A13 1.94910 0.00003 -0.00071 0.00084 0.00013 1.94923 A14 1.94966 0.00003 -0.00023 0.00015 -0.00008 1.94958 A15 1.87371 0.00001 0.00062 -0.00102 -0.00040 1.87331 A16 1.90359 -0.00004 0.00013 -0.00001 0.00012 1.90372 A17 1.89647 -0.00002 -0.00003 0.00011 0.00008 1.89655 A18 1.88952 -0.00002 0.00025 -0.00011 0.00015 1.88966 A19 1.91369 -0.00000 -0.00007 -0.00000 -0.00010 1.91359 A20 1.91886 0.00000 -0.00016 0.00006 -0.00016 1.91870 A21 1.94745 0.00002 -0.00014 0.00008 0.00012 1.94758 A22 1.89894 -0.00001 -0.00012 0.00014 0.00004 1.89898 A23 1.89395 -0.00001 -0.00006 -0.00001 -0.00016 1.89379 A24 1.89008 0.00000 0.00056 -0.00026 0.00026 1.89034 A25 2.54706 -0.00022 -0.00302 -0.00140 -0.00434 2.54272 A26 1.92592 0.00003 -0.00058 0.00038 -0.00021 1.92571 A27 2.05440 0.00001 -0.00025 0.00016 -0.00002 2.05438 A28 2.02728 0.00003 0.00176 0.00061 0.00234 2.02962 A29 1.91600 -0.00003 0.00245 -0.00008 0.00232 1.91831 A30 1.85882 -0.00002 0.00003 -0.00023 -0.00027 1.85854 A31 1.94259 0.00003 0.00030 -0.00015 0.00011 1.94270 A32 1.95720 0.00003 -0.00181 0.00113 -0.00045 1.95675 A33 1.89642 -0.00001 0.00035 -0.00018 0.00018 1.89660 A34 1.89509 0.00004 -0.00000 0.00001 -0.00003 1.89505 A35 1.91160 -0.00007 0.00113 -0.00059 0.00045 1.91205 A36 2.74321 -0.00024 -0.00462 -0.00172 -0.00624 2.73697 A37 1.89926 0.00002 -0.00030 0.00006 -0.00025 1.89902 A38 1.94861 -0.00002 0.00039 -0.00027 0.00012 1.94873 A39 1.92106 0.00001 -0.00005 0.00017 0.00013 1.92118 A40 1.88807 -0.00000 -0.00008 0.00012 0.00003 1.88810 A41 1.90043 -0.00001 -0.00008 -0.00000 -0.00008 1.90035 A42 1.90556 0.00000 0.00012 -0.00007 0.00004 1.90560 A43 2.01659 0.00005 0.00088 0.00059 0.00146 2.01805 A44 1.66941 0.00002 0.00070 -0.00019 0.00055 1.66996 A45 1.85157 -0.00002 0.00038 -0.00020 0.00018 1.85175 A46 2.82888 -0.00005 0.00007 -0.00035 -0.00024 2.82865 A47 2.01517 0.00000 -0.00176 -0.00012 -0.00191 2.01327 A48 1.68304 0.00000 0.00006 -0.00001 0.00010 1.68314 A49 1.85050 -0.00002 0.00042 -0.00032 0.00008 1.85059 A50 3.18855 0.00001 0.00114 -0.00068 0.00046 3.18901 A51 3.11360 0.00004 0.00001 0.00046 0.00044 3.11404 A52 3.25776 -0.00001 0.00109 -0.00130 -0.00026 3.25749 A53 3.01958 0.00001 -0.00130 0.00033 -0.00091 3.01867 D1 -1.08340 0.00000 0.00208 -0.00087 0.00123 -1.08217 D2 1.00359 -0.00001 0.00178 -0.00066 0.00112 1.00471 D3 3.10099 0.00001 0.00229 -0.00090 0.00141 3.10240 D4 -3.10736 0.00002 0.00201 -0.00084 0.00121 -3.10615 D5 -1.02037 0.00001 0.00172 -0.00063 0.00110 -1.01927 D6 1.07702 0.00003 0.00222 -0.00087 0.00139 1.07842 D7 1.01699 -0.00001 0.00142 -0.00073 0.00071 1.01770 D8 3.10398 -0.00002 0.00113 -0.00052 0.00059 3.10457 D9 -1.08181 -0.00001 0.00163 -0.00076 0.00089 -1.08092 D10 -0.76291 -0.00001 -0.00066 -0.00077 -0.00139 -0.76430 D11 1.30418 -0.00003 -0.00111 -0.00053 -0.00163 1.30255 D12 -2.91620 0.00002 -0.00027 -0.00074 -0.00100 -2.91720 D13 -1.30545 0.00002 -0.00367 0.00084 -0.00290 -1.30834 D14 1.01821 0.00002 0.00206 0.00160 0.00362 1.02183 D15 2.88849 0.00002 -0.00306 0.00044 -0.00263 2.88586 D16 -1.07104 0.00002 0.00267 0.00121 0.00389 -1.06715 D17 0.86924 0.00001 -0.00336 0.00062 -0.00275 0.86648 D18 -3.09029 0.00000 0.00238 0.00139 0.00377 -3.08653 D19 -1.12038 -0.00000 0.00088 -0.00038 0.00052 -1.11987 D20 0.96235 0.00000 0.00082 -0.00037 0.00047 0.96282 D21 3.08153 -0.00000 0.00120 -0.00052 0.00069 3.08222 D22 1.02035 -0.00001 0.00004 -0.00002 0.00000 1.02036 D23 3.10309 -0.00001 -0.00003 -0.00001 -0.00004 3.10305 D24 -1.06092 -0.00001 0.00035 -0.00016 0.00018 -1.06073 D25 3.01879 0.00000 0.00084 -0.00040 0.00043 3.01922 D26 -1.18166 0.00001 0.00077 -0.00039 0.00038 -1.18128 D27 0.93752 0.00000 0.00115 -0.00054 0.00061 0.93813 D28 -3.09155 -0.00002 0.00142 -0.00050 0.00095 -3.09060 D29 -0.95435 -0.00002 0.00091 0.00021 0.00114 -0.95321 D30 1.11456 -0.00002 0.00148 -0.00047 0.00103 1.11558 D31 -1.13079 0.00002 0.00346 0.00040 0.00357 -1.12723 D32 1.00640 0.00001 0.00295 0.00110 0.00376 1.01016 D33 3.07532 0.00002 0.00351 0.00042 0.00364 3.07896 D34 2.32939 0.00001 0.00215 -0.00037 0.00205 2.33144 D35 -1.81660 0.00000 0.00164 0.00033 0.00224 -1.81436 D36 0.25231 0.00000 0.00221 -0.00035 0.00212 0.25444 D37 -0.20272 0.00001 0.00187 0.00028 0.00234 -0.20038 D38 -2.09506 0.00001 0.00241 0.00040 0.00298 -2.09208 D39 1.52633 0.00006 -0.00201 0.00150 -0.00056 1.52576 D40 -0.45679 0.00000 -0.00334 0.00190 -0.00136 -0.45815 D41 -1.86980 -0.00001 -0.00524 0.00299 -0.00207 -1.87188 D42 -2.94106 -0.00006 0.00082 0.00003 0.00034 -2.94073 D43 -1.77900 0.00002 0.00308 0.00007 0.00319 -1.77580 D44 2.39383 0.00002 0.00330 0.00003 0.00334 2.39717 D45 0.33524 0.00003 0.00317 0.00001 0.00324 0.33847 D46 1.18392 -0.00001 0.00144 -0.00227 -0.00082 1.18309 D47 -0.75354 -0.00001 0.00017 -0.00201 -0.00187 -0.75541 D48 2.97312 -0.00001 -0.00006 0.00048 0.00043 2.97355 D49 -1.24587 -0.00001 0.00055 0.00003 0.00055 -1.24532 D50 0.90245 -0.00006 0.00093 -0.00003 0.00089 0.90335 D51 0.60145 -0.00003 -0.00525 -0.00054 -0.00580 0.59566 D52 2.66565 -0.00003 -0.00464 -0.00099 -0.00568 2.65997 D53 -1.46921 -0.00008 -0.00426 -0.00105 -0.00533 -1.47455 D54 0.41745 -0.00001 -0.00272 -0.00225 -0.00497 0.41248 D55 2.48428 -0.00002 -0.00466 -0.00257 -0.00726 2.47702 D56 2.78550 0.00002 0.00114 -0.00133 -0.00011 2.78539 D57 -1.43086 0.00001 -0.00080 -0.00165 -0.00240 -1.43326 D58 1.38533 -0.00004 0.00449 -0.00352 0.00092 1.38625 D59 -0.66379 -0.00005 0.00551 -0.00391 0.00154 -0.66225 D60 -2.73216 -0.00002 0.00444 -0.00335 0.00108 -2.73108 D61 -0.02017 0.00003 -0.00349 0.00053 -0.00296 -0.02314 D62 -2.09102 -0.00003 -0.00480 0.00002 -0.00479 -2.09581 D63 -1.90213 0.00001 0.00377 0.00224 0.00601 -1.89612 D64 0.03841 -0.00001 0.00374 0.00183 0.00559 0.04399 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.014812 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy=-2.374380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083760 -0.871329 -0.235543 2 8 0 3.364152 -0.676528 -0.588770 3 6 0 3.085870 0.708815 -0.472553 4 1 0 3.980166 1.279707 -0.210449 5 1 0 2.660699 1.114233 -1.393898 6 1 0 2.351754 0.826588 0.322850 7 6 0 -0.158896 -0.434382 -1.364573 8 1 0 -0.610969 -0.680951 -2.324320 9 1 0 0.001235 0.643137 -1.317989 10 1 0 0.810457 -0.927397 -1.302129 11 8 0 -2.300545 -0.201101 -0.292152 12 1 0 -2.157557 0.745477 -0.471973 13 1 0 3.965848 -0.806408 -1.321060 14 8 0 -0.500563 -0.498545 1.033561 15 6 0 0.589890 -1.268771 1.509307 16 1 0 0.991809 -0.736747 2.369631 17 1 0 0.264935 -2.259304 1.831784 18 1 0 1.379776 -1.368620 0.761845 19 6 0 -1.387270 -2.358578 -0.277266 20 1 0 -1.935758 -2.579240 -1.191139 21 1 0 -0.476529 -2.954542 -0.275519 22 1 0 -2.000566 -2.639350 0.578639 23 8 0 -1.964293 2.556978 -0.597874 24 1 0 -1.603678 2.878474 -1.424474 25 1 0 -1.242884 2.622827 0.055833 26 8 0 -0.007291 2.192727 1.284082 27 1 0 -0.199971 2.479093 2.177139 28 1 0 -0.168571 1.229290 1.268978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.466166 0.000000 3 C 4.465293 1.417788 0.000000 4 H 5.501903 2.085535 1.092878 0.000000 5 H 4.393771 2.085642 1.092708 1.780149 0.000000 6 H 3.872658 2.028635 1.088790 1.772414 1.767884 7 C 1.523485 3.615573 3.554026 4.626223 3.217015 8 H 2.150061 4.337481 4.362008 5.421361 3.846061 9 H 2.154649 3.685443 3.199070 4.178967 2.701933 10 H 2.174583 2.663301 2.922822 4.013742 2.756822 11 O 1.390315 5.692346 5.465708 6.453434 5.249561 12 H 1.955249 5.703070 5.243555 6.166478 4.919504 13 H 5.165376 0.956638 1.946850 2.363374 2.323270 14 O 1.445584 4.195195 4.072910 4.978622 4.299673 15 C 2.450218 3.528344 3.750804 4.576710 4.289005 16 H 3.333621 3.792594 3.814807 4.433190 4.513920 17 H 2.831836 4.239034 4.698656 5.522523 5.246472 18 H 2.703903 2.498180 2.958079 3.836798 3.528818 19 C 1.518476 5.049984 5.427340 6.484671 5.449160 20 H 2.134485 5.663232 6.045198 7.131016 5.900023 21 H 2.170278 4.476416 5.113676 6.147782 5.258127 22 H 2.151586 5.830584 6.179566 7.193805 6.301403 23 O 3.558076 6.232813 5.379178 6.092464 4.909757 24 H 3.967983 6.165693 5.254088 5.933737 4.615018 25 H 3.509893 5.703160 4.762431 5.399549 4.428943 26 O 3.585594 4.806956 3.854271 4.355117 3.931018 27 H 4.222256 5.505558 4.577282 4.961114 4.774786 28 H 2.741123 4.423064 3.727628 4.404914 3.887019 6 7 8 9 10 6 H 0.000000 7 C 3.277316 0.000000 8 H 4.249460 1.089165 0.000000 9 H 2.872446 1.090348 1.772203 0.000000 10 H 2.844752 1.089315 1.768068 1.766825 0.000000 11 O 4.803984 2.406485 2.686006 2.657682 3.350507 12 H 4.579543 2.486654 2.803180 2.320905 3.506676 13 H 2.823901 4.141716 4.687166 4.221297 3.157766 14 O 3.224407 2.423201 3.364644 2.661772 2.712589 15 C 2.983684 3.084813 4.060085 3.463454 2.840662 16 H 2.912521 3.919161 4.960362 4.060032 3.681176 17 H 4.019257 3.704952 4.531181 4.291244 3.448620 18 H 2.440573 2.786030 3.736358 3.205192 2.186045 19 C 4.948305 2.528571 2.758170 3.467181 2.815782 20 H 5.681073 2.790652 2.577337 3.761881 3.206650 21 H 4.759640 2.763718 3.063474 3.776016 2.611433 22 H 5.569636 3.468387 3.767423 4.287089 3.790768 23 O 4.740278 3.577082 3.911046 2.836309 4.509554 24 H 4.786316 3.614692 3.803249 2.753873 4.508622 25 H 4.027306 3.541061 4.120606 2.711898 4.320227 26 O 2.890570 3.733639 4.652206 3.028544 4.134292 27 H 3.560964 4.586256 5.515245 3.953118 4.972972 28 H 2.722015 3.115042 4.093474 2.657971 3.495767 11 12 13 14 15 11 O 0.000000 12 H 0.974059 0.000000 13 H 6.379086 6.373805 0.000000 14 O 2.255200 2.561221 5.058444 0.000000 15 C 3.569284 3.940955 4.429656 1.417275 0.000000 16 H 4.267505 4.493352 4.740355 2.017175 1.088460 17 H 3.915226 4.494939 5.074258 2.079284 1.091212 18 H 4.002346 4.301678 3.367840 2.089625 1.092057 19 C 2.342861 3.204123 5.670504 2.442180 2.879008 20 H 2.568422 3.408832 6.163503 3.367250 3.922835 21 H 3.302839 4.068733 5.044041 2.783198 2.676691 22 H 2.606401 3.547603 6.524311 2.653302 3.074913 23 O 2.795269 1.826127 6.855795 3.760359 5.059685 24 H 3.354335 2.400774 6.678972 4.320076 5.533394 25 H 3.035509 2.153985 6.386421 3.354095 4.540504 26 O 3.670687 3.130800 5.618488 2.747548 3.519846 27 H 4.206335 3.722280 6.354995 3.203819 3.887977 28 H 3.004740 2.687202 5.286377 1.775120 2.621703 16 17 18 19 20 16 H 0.000000 17 H 1.770821 0.000000 18 H 1.770524 1.783524 0.000000 19 C 3.911064 2.680994 3.117100 0.000000 20 H 4.964324 3.752795 4.033920 1.088436 0.000000 21 H 3.751193 2.339625 2.652761 1.088406 1.763111 22 H 3.972639 2.616734 3.615941 1.089742 1.771984 23 O 5.328531 5.836888 5.333099 4.959680 5.170446 24 H 5.848214 6.363308 5.631944 5.365597 5.472784 25 H 4.651263 5.409503 4.827882 4.994617 5.394119 26 O 3.280005 4.493848 3.857444 5.005650 5.711163 27 H 3.434970 4.773659 4.393581 5.553093 6.320205 28 H 2.534407 3.560192 3.066544 4.092541 4.866213 21 22 23 24 25 21 H 0.000000 22 H 1.775280 0.000000 23 O 5.717884 5.327975 0.000000 24 H 6.051003 5.883567 0.957429 0.000000 25 H 5.639516 5.342089 0.975756 1.544939 0.000000 26 O 5.398788 5.274445 2.739396 3.217915 1.794512 27 H 5.967948 5.656484 3.289315 3.886067 2.368178 28 H 4.470431 4.335798 2.910757 3.469010 2.137245 26 27 28 26 O 0.000000 27 H 0.957435 0.000000 28 H 0.976960 1.545235 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963205 -1.023129 -0.221150 2 8 0 3.425979 -0.246478 -0.501357 3 6 0 2.963136 1.092232 -0.440099 4 1 0 3.767293 1.786115 -0.182726 5 1 0 2.508673 1.406187 -1.382918 6 1 0 2.202105 1.137074 0.337258 7 6 0 -0.079514 -0.504122 -1.348415 8 1 0 -0.472940 -0.840800 -2.306614 9 1 0 -0.065397 0.586083 -1.337792 10 1 0 0.945202 -0.860571 -1.250893 11 8 0 -2.256816 -0.524092 -0.323660 12 1 0 -2.237135 0.426593 -0.534851 13 1 0 4.055991 -0.318937 -1.217590 14 8 0 -0.463650 -0.533590 1.043963 15 6 0 0.708640 -1.134631 1.566605 16 1 0 1.016602 -0.525251 2.414284 17 1 0 0.511293 -2.148465 1.918656 18 1 0 1.521460 -1.152658 0.837505 19 6 0 -1.064933 -2.538179 -0.214737 20 1 0 -1.558375 -2.860580 -1.129759 21 1 0 -0.083212 -3.006461 -0.175205 22 1 0 -1.654542 -2.869884 0.639589 23 8 0 -2.284039 2.242457 -0.722403 24 1 0 -1.950880 2.581644 -1.553443 25 1 0 -1.592769 2.426015 -0.058661 26 8 0 -0.338954 2.206326 1.206232 27 1 0 -0.588167 2.493884 2.084802 28 1 0 -0.370113 1.230006 1.222935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0227405 0.7214969 0.5554837 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.9058935421 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 643.8863903219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.16D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000272 -0.000092 0.000411 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12314028. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1642 1033. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 1757 1018. Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -577.601039069 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130106 0.000103558 -0.000007660 2 8 -0.000096366 0.000374391 -0.000032483 3 6 0.000040311 -0.000289310 0.000009637 4 1 -0.000024249 0.000018982 -0.000007557 5 1 0.000011440 0.000041549 0.000017295 6 1 0.000028328 0.000063705 -0.000043474 7 6 0.000074393 0.000070144 0.000038340 8 1 0.000016825 0.000004457 0.000030135 9 1 0.000003514 -0.000026431 -0.000021318 10 1 -0.000107161 -0.000119064 -0.000019468 11 8 0.000190101 0.000002468 0.000004377 12 1 -0.000058739 -0.000152889 0.000039221 13 1 0.000031226 -0.000040272 0.000064220 14 8 0.000059957 -0.000252549 0.000038197 15 6 -0.000114890 0.000504490 -0.000038451 16 1 0.000003620 -0.000048644 0.000000054 17 1 0.000040796 -0.000010108 -0.000018173 18 1 0.000022711 -0.000391205 -0.000030364 19 6 -0.000020980 -0.000066492 -0.000044658 20 1 0.000014112 -0.000010451 0.000035669 21 1 -0.000035071 0.000028650 -0.000002997 22 1 0.000028928 0.000006310 -0.000023187 23 8 -0.000018754 0.000054356 -0.000074213 24 1 0.000011293 0.000033087 0.000026626 25 1 -0.000010154 0.000063043 -0.000020328 26 8 0.000042943 0.000043483 0.000045827 27 1 -0.000006405 -0.000026111 0.000001778 28 1 0.000002375 0.000020854 0.000032957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504490 RMS 0.000104503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244087 RMS 0.000048211 Search for a local minimum. Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -2.82D-06 DEPred=-2.37D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.8996D-01 9.4102D-02 Trust test= 1.19D+00 RLast= 3.14D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00095 0.00272 0.00378 0.00448 0.00469 Eigenvalues --- 0.00694 0.00727 0.01159 0.01315 0.01610 Eigenvalues --- 0.01800 0.01829 0.02213 0.02765 0.02990 Eigenvalues --- 0.03820 0.03955 0.04670 0.04870 0.05154 Eigenvalues --- 0.05413 0.05590 0.05787 0.05882 0.06250 Eigenvalues --- 0.06599 0.06722 0.06905 0.07056 0.07153 Eigenvalues --- 0.07772 0.07992 0.08214 0.09106 0.09422 Eigenvalues --- 0.09973 0.10578 0.10934 0.11269 0.11440 Eigenvalues --- 0.11635 0.12802 0.13244 0.14675 0.15497 Eigenvalues --- 0.15972 0.16003 0.16004 0.16024 0.16166 Eigenvalues --- 0.16870 0.17587 0.18150 0.21242 0.28285 Eigenvalues --- 0.30217 0.31952 0.32951 0.33134 0.33186 Eigenvalues --- 0.33529 0.33722 0.33776 0.33814 0.33841 Eigenvalues --- 0.33892 0.33917 0.35128 0.36610 0.42935 Eigenvalues --- 0.44980 0.47897 0.48363 0.49972 0.50203 Eigenvalues --- 0.54739 0.54849 0.55257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.55702532D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.45042 -2.00000 0.45263 -0.04732 0.27034 RFO-DIIS coefs: -0.26841 0.06636 0.17795 -0.10196 0.00000 Iteration 1 RMS(Cart)= 0.00701617 RMS(Int)= 0.00003377 Iteration 2 RMS(Cart)= 0.00004639 RMS(Int)= 0.00002334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87897 -0.00001 0.00009 0.00010 0.00016 2.87913 R2 2.62731 -0.00014 0.00032 0.00004 0.00036 2.62767 R3 2.73176 -0.00001 -0.00055 -0.00042 -0.00099 2.73077 R4 2.86950 0.00004 0.00010 -0.00001 0.00008 2.86959 R5 2.67923 -0.00018 -0.00013 -0.00009 -0.00022 2.67901 R6 5.03291 0.00004 0.01173 0.01426 0.02599 5.05890 R7 1.80778 -0.00002 -0.00001 0.00003 0.00002 1.80780 R8 4.72088 -0.00001 0.00926 0.00968 0.01896 4.73984 R9 2.06524 -0.00001 0.00001 -0.00002 -0.00001 2.06523 R10 2.06492 -0.00000 0.00003 0.00004 0.00006 2.06498 R11 2.05751 -0.00004 0.00002 -0.00003 -0.00000 2.05751 R12 2.05822 -0.00003 0.00003 -0.00003 0.00001 2.05823 R13 2.06046 -0.00003 0.00001 0.00002 0.00003 2.06049 R14 2.05851 -0.00003 0.00013 -0.00008 0.00005 2.05855 R15 1.84070 -0.00003 -0.00023 0.00008 -0.00014 1.84056 R16 3.45088 0.00013 0.00295 -0.00019 0.00276 3.45364 R17 2.67826 -0.00019 0.00008 -0.00019 -0.00012 2.67815 R18 3.35449 0.00007 0.00255 0.00056 0.00311 3.35760 R19 2.05689 -0.00002 -0.00003 0.00001 -0.00002 2.05687 R20 2.06209 -0.00001 -0.00007 0.00005 -0.00002 2.06207 R21 2.06369 0.00002 -0.00005 -0.00001 -0.00003 2.06366 R22 2.05685 -0.00003 0.00002 -0.00006 -0.00003 2.05681 R23 2.05679 -0.00005 -0.00005 0.00004 -0.00001 2.05678 R24 2.05931 -0.00004 0.00002 -0.00000 0.00002 2.05934 R25 1.80928 -0.00001 -0.00000 0.00000 -0.00000 1.80928 R26 1.84391 0.00003 -0.00027 0.00010 -0.00016 1.84375 R27 3.39114 0.00006 0.00229 0.00008 0.00237 3.39350 R28 1.80929 -0.00001 0.00004 -0.00000 0.00004 1.80933 R29 1.84619 0.00004 -0.00028 -0.00009 -0.00038 1.84581 A1 1.94214 0.00001 -0.00051 -0.00001 -0.00051 1.94162 A2 1.90894 -0.00001 -0.00010 0.00001 -0.00010 1.90884 A3 1.96263 -0.00002 -0.00010 -0.00002 -0.00012 1.96251 A4 1.83849 -0.00001 0.00015 0.00016 0.00030 1.83880 A5 1.87141 0.00001 -0.00037 0.00018 -0.00018 1.87123 A6 1.93621 0.00003 0.00094 -0.00031 0.00064 1.93685 A7 1.49652 0.00005 -0.00014 -0.00147 -0.00160 1.49493 A8 1.89532 -0.00003 0.00000 0.00016 0.00011 1.89544 A9 1.64133 0.00009 -0.00054 -0.00168 -0.00225 1.63908 A10 1.96629 0.00001 0.00284 0.00381 0.00657 1.97286 A11 0.87249 -0.00003 -0.00098 -0.00153 -0.00248 0.87000 A12 2.63798 -0.00005 0.00161 0.00245 0.00414 2.64212 A13 1.94923 0.00001 0.00021 -0.00012 0.00010 1.94933 A14 1.94958 0.00004 -0.00001 0.00010 0.00010 1.94967 A15 1.87331 0.00009 -0.00041 0.00059 0.00017 1.87348 A16 1.90372 -0.00004 0.00001 -0.00015 -0.00014 1.90358 A17 1.89655 -0.00005 0.00007 -0.00025 -0.00017 1.89638 A18 1.88966 -0.00005 0.00012 -0.00018 -0.00006 1.88960 A19 1.91359 -0.00000 -0.00013 0.00008 -0.00005 1.91355 A20 1.91870 0.00001 -0.00029 0.00009 -0.00020 1.91850 A21 1.94758 0.00002 0.00024 -0.00021 0.00003 1.94761 A22 1.89898 -0.00001 0.00004 0.00003 0.00008 1.89906 A23 1.89379 -0.00001 -0.00011 -0.00010 -0.00021 1.89358 A24 1.89034 -0.00001 0.00025 0.00010 0.00035 1.89069 A25 2.54272 -0.00020 -0.00346 -0.00523 -0.00868 2.53405 A26 1.92571 0.00006 -0.00032 0.00001 -0.00033 1.92539 A27 2.05438 0.00002 0.00015 0.00014 0.00028 2.05466 A28 2.02962 0.00001 0.00287 0.00251 0.00534 2.03496 A29 1.91831 -0.00004 0.00156 0.00216 0.00370 1.92201 A30 1.85854 0.00001 -0.00032 0.00045 0.00011 1.85866 A31 1.94270 0.00003 0.00013 -0.00008 0.00003 1.94273 A32 1.95675 0.00004 -0.00020 0.00000 -0.00011 1.95664 A33 1.89660 -0.00002 0.00007 -0.00004 0.00004 1.89664 A34 1.89505 0.00003 -0.00004 0.00001 -0.00006 1.89500 A35 1.91205 -0.00010 0.00034 -0.00032 -0.00001 1.91204 A36 2.73697 -0.00024 -0.00473 -0.00706 -0.01179 2.72518 A37 1.89902 0.00003 -0.00007 -0.00021 -0.00028 1.89874 A38 1.94873 -0.00001 0.00003 0.00008 0.00011 1.94885 A39 1.92118 -0.00000 0.00010 0.00007 0.00017 1.92135 A40 1.88810 -0.00001 0.00001 0.00008 0.00008 1.88818 A41 1.90035 -0.00001 -0.00009 0.00001 -0.00008 1.90026 A42 1.90560 0.00000 0.00002 -0.00003 -0.00002 1.90558 A43 2.01805 0.00005 0.00167 0.00180 0.00348 2.02152 A44 1.66996 0.00001 -0.00022 0.00040 0.00017 1.67013 A45 1.85175 -0.00002 -0.00005 0.00008 0.00002 1.85177 A46 2.82865 -0.00005 -0.00052 -0.00049 -0.00102 2.82762 A47 2.01327 0.00001 -0.00105 -0.00164 -0.00267 2.01060 A48 1.68314 -0.00000 0.00062 -0.00001 0.00059 1.68373 A49 1.85059 -0.00003 0.00001 -0.00023 -0.00021 1.85038 A50 3.18901 0.00000 0.00043 0.00035 0.00076 3.18977 A51 3.11404 0.00004 0.00027 0.00020 0.00048 3.11452 A52 3.25749 -0.00001 -0.00096 0.00040 -0.00057 3.25693 A53 3.01867 0.00003 -0.00107 -0.00023 -0.00134 3.01733 D1 -1.08217 -0.00001 0.00082 0.00072 0.00154 -1.08063 D2 1.00471 -0.00001 0.00061 0.00087 0.00148 1.00619 D3 3.10240 -0.00000 0.00089 0.00093 0.00181 3.10421 D4 -3.10615 0.00001 0.00099 0.00053 0.00153 -3.10462 D5 -1.01927 0.00001 0.00078 0.00068 0.00147 -1.01781 D6 1.07842 0.00001 0.00106 0.00073 0.00180 1.08022 D7 1.01770 -0.00000 -0.00008 0.00094 0.00086 1.01855 D8 3.10457 -0.00000 -0.00029 0.00109 0.00080 3.10537 D9 -1.08092 0.00000 -0.00001 0.00114 0.00113 -1.07979 D10 -0.76430 -0.00000 -0.00099 -0.00104 -0.00203 -0.76633 D11 1.30255 -0.00002 -0.00129 -0.00094 -0.00223 1.30032 D12 -2.91720 0.00002 -0.00031 -0.00113 -0.00143 -2.91863 D13 -1.30834 0.00004 -0.00203 -0.00174 -0.00377 -1.31212 D14 1.02183 0.00002 0.00413 0.00496 0.00909 1.03092 D15 2.88586 0.00005 -0.00146 -0.00182 -0.00329 2.88257 D16 -1.06715 0.00002 0.00469 0.00487 0.00958 -1.05757 D17 0.86648 0.00003 -0.00157 -0.00197 -0.00355 0.86294 D18 -3.08653 -0.00000 0.00458 0.00472 0.00932 -3.07721 D19 -1.11987 -0.00001 0.00067 -0.00010 0.00057 -1.11930 D20 0.96282 -0.00001 0.00065 -0.00008 0.00056 0.96338 D21 3.08222 -0.00001 0.00076 -0.00002 0.00074 3.08296 D22 1.02036 -0.00000 -0.00029 0.00001 -0.00028 1.02008 D23 3.10305 0.00000 -0.00031 0.00002 -0.00028 3.10276 D24 -1.06073 -0.00001 -0.00019 0.00008 -0.00011 -1.06084 D25 3.01922 0.00000 0.00017 0.00014 0.00031 3.01953 D26 -1.18128 0.00001 0.00015 0.00015 0.00030 -1.18097 D27 0.93813 -0.00000 0.00027 0.00021 0.00048 0.93861 D28 -3.09060 -0.00002 -0.00007 0.00027 0.00024 -3.09036 D29 -0.95321 -0.00003 0.00009 0.00007 0.00020 -0.95301 D30 1.11558 -0.00002 -0.00002 0.00027 0.00028 1.11587 D31 -1.12723 0.00001 0.00290 0.00382 0.00666 -1.12057 D32 1.01016 -0.00000 0.00306 0.00362 0.00662 1.01678 D33 3.07896 0.00001 0.00294 0.00381 0.00670 3.08566 D34 2.33144 0.00002 0.00084 0.00179 0.00265 2.33408 D35 -1.81436 -0.00000 0.00100 0.00159 0.00261 -1.81175 D36 0.25444 0.00001 0.00088 0.00179 0.00269 0.25713 D37 -0.20038 -0.00001 0.00063 0.00286 0.00351 -0.19687 D38 -2.09208 0.00000 0.00052 0.00307 0.00365 -2.08843 D39 1.52576 0.00007 0.00021 0.00222 0.00242 1.52819 D40 -0.45815 -0.00001 0.00059 -0.00126 -0.00062 -0.45878 D41 -1.87188 0.00000 0.00048 -0.00045 0.00005 -1.87182 D42 -2.94073 -0.00006 -0.00156 -0.00264 -0.00432 -2.94505 D43 -1.77580 0.00000 0.00164 0.00105 0.00270 -1.77311 D44 2.39717 0.00000 0.00173 0.00114 0.00288 2.40005 D45 0.33847 0.00002 0.00160 0.00110 0.00271 0.34118 D46 1.18309 -0.00002 -0.00362 -0.00231 -0.00592 1.17717 D47 -0.75541 -0.00002 -0.00397 -0.00316 -0.00711 -0.76252 D48 2.97355 -0.00002 0.00016 0.00042 0.00059 2.97414 D49 -1.24532 -0.00001 0.00013 0.00060 0.00071 -1.24461 D50 0.90335 -0.00009 0.00052 0.00012 0.00064 0.90399 D51 0.59566 -0.00002 -0.00626 -0.00610 -0.01234 0.58331 D52 2.65997 -0.00001 -0.00629 -0.00592 -0.01221 2.64776 D53 -1.47455 -0.00008 -0.00590 -0.00640 -0.01229 -1.48683 D54 0.41248 -0.00000 -0.00673 -0.00622 -0.01298 0.39950 D55 2.47702 -0.00001 -0.00790 -0.00825 -0.01618 2.46084 D56 2.78539 0.00001 -0.00184 -0.00107 -0.00288 2.78251 D57 -1.43326 0.00001 -0.00301 -0.00309 -0.00609 -1.43934 D58 1.38625 -0.00003 -0.00135 -0.00100 -0.00235 1.38390 D59 -0.66225 -0.00008 -0.00081 -0.00157 -0.00239 -0.66465 D60 -2.73108 -0.00003 -0.00107 -0.00134 -0.00240 -2.73348 D61 -0.02314 0.00003 -0.00114 -0.00202 -0.00315 -0.02629 D62 -2.09581 -0.00002 -0.00284 -0.00413 -0.00696 -2.10277 D63 -1.89612 0.00002 0.00518 0.00617 0.01137 -1.88476 D64 0.04399 -0.00001 0.00524 0.00540 0.01063 0.05463 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.026755 0.001800 NO RMS Displacement 0.007019 0.001200 NO Predicted change in Energy=-3.501712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083366 -0.872124 -0.236077 2 8 0 3.372297 -0.671932 -0.591256 3 6 0 3.084266 0.711080 -0.472465 4 1 0 3.974418 1.287849 -0.209144 5 1 0 2.656393 1.115354 -1.393101 6 1 0 2.349265 0.822360 0.323052 7 6 0 -0.160873 -0.440134 -1.369064 8 1 0 -0.617123 -0.686765 -2.326821 9 1 0 0.002882 0.636948 -1.324669 10 1 0 0.806955 -0.936522 -1.309328 11 8 0 -2.298759 -0.198875 -0.291353 12 1 0 -2.153444 0.747047 -0.472349 13 1 0 3.979675 -0.795637 -1.319926 14 8 0 -0.495622 -0.497479 1.029780 15 6 0 0.591521 -1.271523 1.506720 16 1 0 0.997707 -0.738382 2.364333 17 1 0 0.261974 -2.259131 1.833440 18 1 0 1.379600 -1.378278 0.758327 19 6 0 -1.390988 -2.358681 -0.273754 20 1 0 -1.942439 -2.579562 -1.185767 21 1 0 -0.481923 -2.957191 -0.273095 22 1 0 -2.002940 -2.636083 0.584224 23 8 0 -1.956910 2.559441 -0.601505 24 1 0 -1.592735 2.881748 -1.426225 25 1 0 -1.238830 2.625970 0.055660 26 8 0 -0.010885 2.195504 1.293248 27 1 0 -0.214129 2.478823 2.184954 28 1 0 -0.168497 1.231732 1.274127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.474278 0.000000 3 C 4.464479 1.417673 0.000000 4 H 5.499762 2.085498 1.092873 0.000000 5 H 4.390281 2.085633 1.092741 1.780084 0.000000 6 H 3.868702 2.028661 1.088787 1.772297 1.767867 7 C 1.523571 3.625190 3.558104 4.629467 3.218245 8 H 2.150105 4.350618 4.369541 5.428250 3.851671 9 H 2.154591 3.688363 3.197917 4.176262 2.697160 10 H 2.174702 2.677053 2.932760 4.023811 2.763627 11 O 1.390503 5.698649 5.462397 6.447469 5.243527 12 H 1.955148 5.706265 5.237834 6.157308 4.911005 13 H 5.178317 0.956646 1.946830 2.361097 2.325579 14 O 1.445059 4.197498 4.066074 4.970271 4.290313 15 C 2.449920 3.534647 3.749889 4.575868 4.286005 16 H 3.333299 3.791912 3.808161 4.425969 4.506205 17 H 2.831365 4.251171 4.701562 5.525890 5.246995 18 H 2.703929 2.508215 2.964145 3.844128 3.532286 19 C 1.518520 5.063084 5.430545 6.487599 5.450060 20 H 2.134307 5.677932 6.050198 7.135815 5.902935 21 H 2.170394 4.492065 5.119928 6.154951 5.262040 22 H 2.151758 5.842330 6.180595 7.194129 6.300196 23 O 3.559811 6.232362 5.370898 6.078778 4.898426 24 H 3.970826 6.162577 5.243643 5.917346 4.601775 25 H 3.513678 5.705887 4.757612 5.388751 4.421948 26 O 3.591571 4.818657 3.860208 4.354728 3.936694 27 H 4.224429 5.522413 4.589793 4.969311 4.785543 28 H 2.746618 4.431796 3.728556 4.400794 3.886856 6 7 8 9 10 6 H 0.000000 7 C 3.279929 0.000000 8 H 4.254262 1.089170 0.000000 9 H 2.873130 1.090363 1.772267 0.000000 10 H 2.852552 1.089339 1.767956 1.767082 0.000000 11 O 4.798389 2.406288 2.684970 2.657798 3.350501 12 H 4.573043 2.486732 2.802707 2.321274 3.506979 13 H 2.824098 4.156072 4.707042 4.226962 3.175865 14 O 3.214782 2.422767 3.364129 2.660614 2.713097 15 C 2.979107 3.086655 4.061872 3.464899 2.844076 16 H 2.903351 3.920396 4.961579 4.060781 3.683942 17 H 4.016670 3.707233 4.533532 4.292791 3.453011 18 H 2.443875 2.789079 3.739415 3.208638 2.190495 19 C 4.946180 2.528579 2.758488 3.467144 2.815298 20 H 5.680522 2.790113 2.577042 3.761583 3.205310 21 H 4.759834 2.764019 3.064458 3.776067 2.611147 22 H 5.565135 3.468536 3.767560 4.287182 3.790720 23 O 4.734491 3.579434 3.912749 2.838967 4.512397 24 H 4.779164 3.617788 3.807516 2.755981 4.511249 25 H 4.024789 3.548636 4.127584 2.720912 4.328946 26 O 2.897776 3.749264 4.666893 3.046764 4.153534 27 H 3.575127 4.599368 5.526252 3.969515 4.991713 28 H 2.722362 3.127563 4.104720 2.671494 3.510993 11 12 13 14 15 11 O 0.000000 12 H 0.973983 0.000000 13 H 6.390057 6.380707 0.000000 14 O 2.255185 2.560003 5.063428 0.000000 15 C 3.568944 3.940327 4.438016 1.417214 0.000000 16 H 4.267368 4.492552 4.740166 2.017200 1.088451 17 H 3.913663 4.493107 5.089876 2.079239 1.091199 18 H 4.002892 4.302786 3.379201 2.089486 1.092043 19 C 2.342887 3.204111 5.690484 2.442326 2.877906 20 H 2.567998 3.408785 6.186423 3.367046 3.921914 21 H 3.302959 4.068792 5.066955 2.783497 2.676098 22 H 2.606555 3.547473 6.542532 2.654083 3.073150 23 O 2.796669 1.827588 6.856802 3.760481 5.061166 24 H 3.358071 2.404417 6.677291 4.319120 5.533787 25 H 3.037040 2.155380 6.390025 3.355175 4.543810 26 O 3.671291 3.131441 5.630290 2.748917 3.525441 27 H 4.200933 3.717694 6.371363 3.205002 3.895403 28 H 3.005891 2.687957 5.295911 1.776763 2.626407 16 17 18 19 20 16 H 0.000000 17 H 1.770827 0.000000 18 H 1.770470 1.783495 0.000000 19 C 3.910337 2.680011 3.114890 0.000000 20 H 4.963629 3.752029 4.032186 1.088418 0.000000 21 H 3.750792 2.340546 2.649917 1.088400 1.763146 22 H 3.971642 2.613899 3.613027 1.089754 1.771926 23 O 5.329315 5.837040 5.337328 4.961412 5.172130 24 H 5.846714 6.363489 5.635145 5.369449 5.477775 25 H 4.653056 5.410833 4.835691 4.997840 5.397571 26 O 3.282098 4.495557 3.871886 5.010068 5.716438 27 H 3.442547 4.774772 4.410495 5.552629 6.319499 28 H 2.535731 3.561497 3.078117 4.096521 4.870720 21 22 23 24 25 21 H 0.000000 22 H 1.775275 0.000000 23 O 5.719849 5.329310 0.000000 24 H 6.054488 5.886988 0.957428 0.000000 25 H 5.643817 5.343448 0.975670 1.544880 0.000000 26 O 5.406068 5.274014 2.740357 3.220049 1.795765 27 H 5.971931 5.650172 3.287574 3.886324 2.367605 28 H 4.476517 4.336028 2.911912 3.470289 2.138731 26 27 28 26 O 0.000000 27 H 0.957454 0.000000 28 H 0.976761 1.544967 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965303 -1.023284 -0.221218 2 8 0 3.432332 -0.247666 -0.501196 3 6 0 2.962201 1.088331 -0.438854 4 1 0 3.762403 1.786437 -0.180599 5 1 0 2.506318 1.400784 -1.381524 6 1 0 2.200711 1.128492 0.338307 7 6 0 -0.081644 -0.511987 -1.352143 8 1 0 -0.479166 -0.849357 -2.308411 9 1 0 -0.062070 0.578173 -1.344503 10 1 0 0.941424 -0.873651 -1.256270 11 8 0 -2.257086 -0.519017 -0.323734 12 1 0 -2.233310 0.431080 -0.536793 13 1 0 4.067428 -0.314736 -1.213464 14 8 0 -0.461445 -0.531190 1.040592 15 6 0 0.706725 -1.137879 1.565763 16 1 0 1.019264 -0.526727 2.410475 17 1 0 0.502473 -2.148668 1.922557 18 1 0 1.519129 -1.164928 0.836499 19 6 0 -1.073747 -2.537884 -0.209695 20 1 0 -1.570064 -2.860777 -1.122966 21 1 0 -0.094112 -3.010501 -0.170165 22 1 0 -1.663609 -2.864350 0.646486 23 8 0 -2.273954 2.248070 -0.729081 24 1 0 -1.936326 2.587377 -1.558265 25 1 0 -1.586289 2.431401 -0.061668 26 8 0 -0.341404 2.209661 1.213425 27 1 0 -0.600762 2.493877 2.090165 28 1 0 -0.370382 1.233423 1.226970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0204568 0.7208709 0.5549659 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.6457667167 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 643.6262931409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.16D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000285 0.000310 0.000787 Ang= 0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12350523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1222 270. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2027 1129. Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -577.601045089 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183153 0.000133906 -0.000208215 2 8 -0.000099948 0.000321333 -0.000002592 3 6 0.000026005 -0.000229858 -0.000017062 4 1 -0.000021786 0.000022171 0.000003290 5 1 0.000016362 0.000031744 0.000012579 6 1 0.000026577 0.000033292 -0.000047174 7 6 0.000064271 0.000047905 0.000051984 8 1 0.000022329 0.000003301 0.000027388 9 1 0.000014628 -0.000029706 -0.000000995 10 1 -0.000084176 -0.000083033 0.000029746 11 8 0.000236529 -0.000000886 0.000064220 12 1 -0.000054496 -0.000123530 -0.000004439 13 1 0.000006629 -0.000025423 0.000054671 14 8 0.000086269 -0.000259354 0.000240431 15 6 -0.000125237 0.000529935 -0.000063598 16 1 0.000001179 -0.000040337 -0.000004191 17 1 0.000047688 -0.000016925 -0.000017283 18 1 0.000038687 -0.000378814 -0.000062597 19 6 -0.000039176 -0.000045590 -0.000027354 20 1 0.000013964 -0.000023776 0.000029543 21 1 -0.000036270 0.000030643 -0.000009995 22 1 0.000034808 0.000015720 -0.000021265 23 8 -0.000021960 0.000048921 -0.000073928 24 1 0.000004756 0.000005478 0.000026050 25 1 0.000001816 0.000023989 0.000010519 26 8 0.000056125 0.000093640 0.000058319 27 1 0.000006971 -0.000027738 -0.000007780 28 1 -0.000039392 -0.000057010 -0.000040273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529935 RMS 0.000109426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273241 RMS 0.000050611 Search for a local minimum. Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -6.02D-06 DEPred=-3.50D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 8.8996D-01 1.7247D-01 Trust test= 1.72D+00 RLast= 5.75D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00075 0.00224 0.00401 0.00444 0.00472 Eigenvalues --- 0.00641 0.00705 0.01063 0.01299 0.01603 Eigenvalues --- 0.01811 0.01890 0.02224 0.02782 0.03087 Eigenvalues --- 0.03763 0.03971 0.04749 0.04884 0.05198 Eigenvalues --- 0.05416 0.05591 0.05766 0.05886 0.06251 Eigenvalues --- 0.06670 0.06743 0.06865 0.07085 0.07148 Eigenvalues --- 0.07816 0.07995 0.08243 0.09071 0.09399 Eigenvalues --- 0.09964 0.10174 0.10912 0.11272 0.11441 Eigenvalues --- 0.11600 0.12778 0.13250 0.14387 0.15515 Eigenvalues --- 0.15932 0.15992 0.16005 0.16014 0.16251 Eigenvalues --- 0.16935 0.17114 0.18146 0.21259 0.28375 Eigenvalues --- 0.30194 0.31968 0.32959 0.33134 0.33185 Eigenvalues --- 0.33522 0.33722 0.33777 0.33816 0.33844 Eigenvalues --- 0.33892 0.33920 0.35118 0.36856 0.43110 Eigenvalues --- 0.44196 0.48122 0.48407 0.49979 0.50218 Eigenvalues --- 0.54748 0.54870 0.55237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.46747812D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.15226 -0.63934 -0.90690 0.23908 0.15489 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01024767 RMS(Int)= 0.00006083 Iteration 2 RMS(Cart)= 0.00009059 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87913 -0.00005 0.00016 -0.00013 0.00000 2.87913 R2 2.62767 -0.00019 0.00025 -0.00026 -0.00000 2.62767 R3 2.73077 0.00008 -0.00114 0.00041 -0.00073 2.73003 R4 2.86959 0.00003 0.00016 -0.00005 0.00011 2.86970 R5 2.67901 -0.00016 -0.00051 -0.00004 -0.00055 2.67846 R6 5.05890 0.00001 0.03146 -0.00104 0.03039 5.08929 R7 1.80780 -0.00003 -0.00002 -0.00001 -0.00003 1.80777 R8 4.73984 -0.00004 0.02300 -0.00002 0.02301 4.76285 R9 2.06523 -0.00001 0.00000 0.00003 0.00003 2.06526 R10 2.06498 -0.00001 0.00008 -0.00000 0.00008 2.06506 R11 2.05751 -0.00005 -0.00003 -0.00002 -0.00005 2.05746 R12 2.05823 -0.00003 -0.00001 -0.00002 -0.00003 2.05820 R13 2.06049 -0.00003 -0.00001 0.00001 0.00000 2.06049 R14 2.05855 -0.00004 0.00001 -0.00008 -0.00008 2.05847 R15 1.84056 -0.00004 -0.00025 0.00002 -0.00023 1.84034 R16 3.45364 0.00008 0.00429 -0.00192 0.00237 3.45601 R17 2.67815 -0.00022 -0.00030 -0.00024 -0.00053 2.67761 R18 3.35760 0.00001 0.00419 -0.00157 0.00262 3.36022 R19 2.05687 -0.00002 -0.00006 0.00000 -0.00006 2.05682 R20 2.06207 -0.00000 -0.00002 0.00005 0.00004 2.06210 R21 2.06366 0.00003 -0.00001 0.00005 0.00007 2.06373 R22 2.05681 -0.00003 -0.00007 0.00002 -0.00005 2.05676 R23 2.05678 -0.00005 -0.00007 -0.00000 -0.00007 2.05671 R24 2.05934 -0.00004 -0.00000 -0.00002 -0.00003 2.05931 R25 1.80928 -0.00002 -0.00001 -0.00002 -0.00003 1.80925 R26 1.84375 0.00004 -0.00023 0.00012 -0.00010 1.84365 R27 3.39350 0.00003 0.00315 -0.00119 0.00197 3.39547 R28 1.80933 -0.00002 0.00005 -0.00001 0.00004 1.80936 R29 1.84581 0.00008 -0.00045 0.00015 -0.00030 1.84551 A1 1.94162 0.00002 -0.00063 0.00017 -0.00045 1.94117 A2 1.90884 -0.00004 -0.00003 -0.00019 -0.00022 1.90862 A3 1.96251 0.00001 -0.00021 0.00027 0.00005 1.96256 A4 1.83880 -0.00001 0.00030 -0.00009 0.00018 1.83898 A5 1.87123 -0.00000 -0.00020 0.00003 -0.00015 1.87107 A6 1.93685 0.00002 0.00080 -0.00021 0.00061 1.93746 A7 1.49493 0.00002 -0.00222 -0.00009 -0.00231 1.49262 A8 1.89544 -0.00003 0.00021 -0.00010 0.00009 1.89553 A9 1.63908 0.00007 -0.00277 0.00083 -0.00195 1.63712 A10 1.97286 0.00002 0.00815 0.00110 0.00922 1.98208 A11 0.87000 -0.00002 -0.00316 -0.00042 -0.00356 0.86644 A12 2.64212 -0.00004 0.00493 -0.00024 0.00470 2.64682 A13 1.94933 0.00002 0.00031 0.00005 0.00036 1.94969 A14 1.94967 0.00003 0.00021 0.00004 0.00025 1.94992 A15 1.87348 0.00005 0.00008 -0.00014 -0.00006 1.87342 A16 1.90358 -0.00004 -0.00029 0.00000 -0.00028 1.90329 A17 1.89638 -0.00003 -0.00024 0.00001 -0.00023 1.89615 A18 1.88960 -0.00003 -0.00009 0.00004 -0.00005 1.88955 A19 1.91355 -0.00001 -0.00017 0.00020 0.00004 1.91359 A20 1.91850 0.00000 -0.00026 -0.00007 -0.00033 1.91817 A21 1.94761 0.00004 0.00021 -0.00009 0.00010 1.94771 A22 1.89906 0.00000 0.00007 0.00008 0.00015 1.89920 A23 1.89358 -0.00001 -0.00027 0.00011 -0.00016 1.89342 A24 1.89069 -0.00003 0.00044 -0.00024 0.00021 1.89090 A25 2.53405 -0.00021 -0.01063 -0.00180 -0.01243 2.52161 A26 1.92539 0.00005 -0.00033 0.00002 -0.00035 1.92504 A27 2.05466 0.00004 0.00052 0.00014 0.00062 2.05527 A28 2.03496 -0.00003 0.00646 -0.00054 0.00583 2.04078 A29 1.92201 -0.00004 0.00420 0.00003 0.00415 1.92617 A30 1.85866 -0.00000 0.00008 0.00000 0.00007 1.85873 A31 1.94273 0.00005 0.00006 0.00015 0.00019 1.94292 A32 1.95664 0.00004 0.00023 0.00022 0.00052 1.95716 A33 1.89664 -0.00001 -0.00005 -0.00006 -0.00010 1.89654 A34 1.89500 0.00003 -0.00005 -0.00011 -0.00019 1.89481 A35 1.91204 -0.00010 -0.00028 -0.00022 -0.00050 1.91154 A36 2.72518 -0.00027 -0.01445 -0.00234 -0.01681 2.70837 A37 1.89874 0.00005 -0.00023 0.00018 -0.00005 1.89868 A38 1.94885 -0.00001 0.00003 -0.00004 -0.00001 1.94883 A39 1.92135 -0.00002 0.00021 -0.00013 0.00009 1.92144 A40 1.88818 -0.00002 0.00013 -0.00007 0.00005 1.88824 A41 1.90026 -0.00001 -0.00010 0.00005 -0.00005 1.90022 A42 1.90558 0.00001 -0.00004 0.00001 -0.00003 1.90555 A43 2.02152 0.00002 0.00429 0.00011 0.00440 2.02592 A44 1.67013 0.00000 0.00002 0.00040 0.00040 1.67053 A45 1.85177 -0.00001 -0.00004 0.00009 0.00004 1.85181 A46 2.82762 -0.00003 -0.00136 -0.00007 -0.00145 2.82617 A47 2.01060 0.00001 -0.00318 -0.00015 -0.00331 2.00729 A48 1.68373 -0.00003 0.00064 -0.00070 -0.00011 1.68362 A49 1.85038 -0.00002 -0.00038 0.00005 -0.00033 1.85005 A50 3.18977 -0.00001 0.00080 -0.00006 0.00070 3.19047 A51 3.11452 0.00001 0.00080 -0.00080 0.00000 3.11452 A52 3.25693 -0.00002 -0.00093 0.00102 0.00011 3.25703 A53 3.01733 0.00005 -0.00105 0.00110 -0.00001 3.01733 D1 -1.08063 -0.00001 0.00118 -0.00067 0.00050 -1.08013 D2 1.00619 -0.00001 0.00099 -0.00048 0.00050 1.00669 D3 3.10421 -0.00002 0.00150 -0.00088 0.00061 3.10482 D4 -3.10462 0.00001 0.00120 -0.00054 0.00067 -3.10395 D5 -1.01781 0.00001 0.00101 -0.00035 0.00068 -1.01713 D6 1.08022 -0.00000 0.00152 -0.00075 0.00079 1.08100 D7 1.01855 -0.00000 0.00034 -0.00032 0.00002 1.01857 D8 3.10537 0.00000 0.00015 -0.00013 0.00002 3.10539 D9 -1.07979 -0.00001 0.00066 -0.00053 0.00013 -1.07966 D10 -0.76633 0.00004 -0.00239 0.00105 -0.00134 -0.76766 D11 1.30032 0.00000 -0.00257 0.00086 -0.00173 1.29859 D12 -2.91863 0.00002 -0.00160 0.00059 -0.00101 -2.91964 D13 -1.31212 0.00006 -0.00367 0.00087 -0.00280 -1.31492 D14 1.03092 0.00000 0.01166 0.00043 0.01211 1.04303 D15 2.88257 0.00006 -0.00308 0.00083 -0.00226 2.88032 D16 -1.05757 0.00000 0.01225 0.00038 0.01265 -1.04492 D17 0.86294 0.00005 -0.00341 0.00094 -0.00248 0.86046 D18 -3.07721 -0.00000 0.01192 0.00050 0.01243 -3.06478 D19 -1.11930 -0.00002 0.00055 -0.00068 -0.00013 -1.11943 D20 0.96338 -0.00002 0.00058 -0.00068 -0.00011 0.96327 D21 3.08296 -0.00003 0.00069 -0.00078 -0.00009 3.08287 D22 1.02008 0.00001 -0.00051 -0.00028 -0.00077 1.01931 D23 3.10276 0.00001 -0.00048 -0.00028 -0.00075 3.10202 D24 -1.06084 -0.00000 -0.00037 -0.00038 -0.00073 -1.06158 D25 3.01953 0.00001 0.00015 -0.00047 -0.00033 3.01920 D26 -1.18097 0.00001 0.00018 -0.00047 -0.00030 -1.18128 D27 0.93861 -0.00000 0.00029 -0.00057 -0.00029 0.93832 D28 -3.09036 -0.00002 0.00022 -0.00116 -0.00093 -3.09129 D29 -0.95301 -0.00003 0.00022 -0.00109 -0.00085 -0.95386 D30 1.11587 -0.00002 0.00029 -0.00112 -0.00081 1.11506 D31 -1.12057 -0.00000 0.00810 -0.00004 0.00805 -1.11252 D32 1.01678 -0.00001 0.00811 0.00003 0.00813 1.02491 D33 3.08566 -0.00000 0.00817 0.00001 0.00817 3.09383 D34 2.33408 0.00001 0.00334 -0.00059 0.00274 2.33682 D35 -1.81175 0.00000 0.00334 -0.00052 0.00281 -1.80894 D36 0.25713 0.00001 0.00341 -0.00054 0.00285 0.25998 D37 -0.19687 -0.00002 0.00476 0.00178 0.00654 -0.19034 D38 -2.08843 0.00001 0.00497 0.00185 0.00685 -2.08157 D39 1.52819 0.00007 0.00366 0.00303 0.00670 1.53489 D40 -0.45878 -0.00003 -0.00072 -0.00036 -0.00107 -0.45984 D41 -1.87182 0.00001 0.00046 0.00055 0.00103 -1.87080 D42 -2.94505 -0.00005 -0.00509 -0.00200 -0.00713 -2.95218 D43 -1.77311 -0.00000 0.00285 -0.00172 0.00114 -1.77196 D44 2.40005 -0.00001 0.00311 -0.00199 0.00114 2.40119 D45 0.34118 0.00001 0.00294 -0.00202 0.00094 0.34211 D46 1.17717 -0.00002 -0.00839 -0.00001 -0.00840 1.16877 D47 -0.76252 -0.00001 -0.00964 -0.00033 -0.00994 -0.77245 D48 2.97414 -0.00004 0.00055 -0.00058 -0.00002 2.97411 D49 -1.24461 -0.00004 0.00057 -0.00056 0.00000 -1.24460 D50 0.90399 -0.00010 0.00043 -0.00057 -0.00013 0.90386 D51 0.58331 0.00001 -0.01498 0.00009 -0.01487 0.56845 D52 2.64776 0.00002 -0.01495 0.00010 -0.01484 2.63292 D53 -1.48683 -0.00005 -0.01510 0.00010 -0.01497 -1.50180 D54 0.39950 0.00001 -0.01694 -0.00002 -0.01701 0.38249 D55 2.46084 0.00001 -0.02082 -0.00017 -0.02104 2.43980 D56 2.78251 -0.00000 -0.00463 -0.00049 -0.00508 2.77742 D57 -1.43934 0.00000 -0.00851 -0.00064 -0.00912 -1.44846 D58 1.38390 -0.00004 -0.00326 -0.00130 -0.00454 1.37936 D59 -0.66465 -0.00007 -0.00346 -0.00136 -0.00481 -0.66946 D60 -2.73348 -0.00002 -0.00321 -0.00111 -0.00429 -2.73778 D61 -0.02629 0.00001 -0.00372 0.00036 -0.00337 -0.02966 D62 -2.10277 -0.00001 -0.00834 0.00006 -0.00828 -2.11104 D63 -1.88476 0.00002 0.01498 -0.00044 0.01453 -1.87023 D64 0.05463 -0.00002 0.01393 -0.00081 0.01310 0.06772 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.037109 0.001800 NO RMS Displacement 0.010270 0.001200 NO Predicted change in Energy=-3.662526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083033 -0.873520 -0.236720 2 8 0 3.381296 -0.662727 -0.593330 3 6 0 3.078376 0.716664 -0.472950 4 1 0 3.961731 1.302871 -0.207527 5 1 0 2.647382 1.117940 -1.393492 6 1 0 2.341223 0.818842 0.321760 7 6 0 -0.162627 -0.448927 -1.374192 8 1 0 -0.623419 -0.696030 -2.329634 9 1 0 0.006079 0.627520 -1.333057 10 1 0 0.803046 -0.949663 -1.316715 11 8 0 -2.295528 -0.194940 -0.290372 12 1 0 -2.146111 0.749778 -0.473655 13 1 0 3.996582 -0.778106 -1.316695 14 8 0 -0.489338 -0.497321 1.025451 15 6 0 0.593883 -1.275772 1.503305 16 1 0 1.005635 -0.741166 2.357306 17 1 0 0.259128 -2.259771 1.835633 18 1 0 1.379659 -1.391508 0.753774 19 6 0 -1.397720 -2.358782 -0.269134 20 1 0 -1.953576 -2.579536 -1.178467 21 1 0 -0.491479 -2.961490 -0.270171 22 1 0 -2.007776 -2.631042 0.591818 23 8 0 -1.942801 2.562388 -0.606962 24 1 0 -1.573098 2.885084 -1.429048 25 1 0 -1.229371 2.629068 0.055155 26 8 0 -0.012995 2.196801 1.304989 27 1 0 -0.230038 2.476064 2.194743 28 1 0 -0.167621 1.232836 1.280153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.483507 0.000000 3 C 4.461145 1.417382 0.000000 4 H 5.494286 2.085503 1.092888 0.000000 5 H 4.384066 2.085585 1.092784 1.779952 0.000000 6 H 3.860248 2.028347 1.088760 1.772139 1.767847 7 C 1.523572 3.635223 3.560188 4.630360 3.217390 8 H 2.150126 4.365043 4.375645 5.433465 3.855514 9 H 2.154354 3.688363 3.191667 4.167746 2.687127 10 H 2.174737 2.693137 2.943758 4.035034 2.771724 11 O 1.390501 5.704116 5.453733 6.434563 5.231911 12 H 1.954833 5.706288 5.224592 6.138606 4.894816 13 H 5.194029 0.956632 1.946625 2.358375 2.328353 14 O 1.444671 4.198764 4.055558 4.957111 4.277776 15 C 2.449804 3.541380 3.748078 4.573701 4.282306 16 H 3.333020 3.788955 3.798931 4.415310 4.496677 17 H 2.831559 4.265952 4.704984 5.529574 5.247851 18 H 2.704485 2.520390 2.972353 3.853684 3.537684 19 C 1.518578 5.081407 5.434643 6.491164 5.451113 20 H 2.134297 5.698895 6.056668 7.141895 5.906470 21 H 2.170408 4.515211 5.129698 6.166018 5.268401 22 H 2.151861 5.858408 6.181409 7.193723 6.298161 23 O 3.561144 6.224754 5.351343 6.050573 4.875945 24 H 3.973527 6.150724 5.220381 5.884713 4.575644 25 H 3.517774 5.702166 4.742664 5.364265 4.405826 26 O 3.598433 4.827187 3.861146 4.345718 3.939969 27 H 4.226029 5.537788 4.599747 4.971741 4.795777 28 H 2.752384 4.438233 3.725090 4.389720 3.884047 6 7 8 9 10 6 H 0.000000 7 C 3.279139 0.000000 8 H 4.256034 1.089155 0.000000 9 H 2.868435 1.090363 1.772349 0.000000 10 H 2.859755 1.089296 1.767806 1.767182 0.000000 11 O 4.785595 2.405918 2.684331 2.657259 3.350246 12 H 4.557809 2.486377 2.802430 2.320655 3.506619 13 H 2.824003 4.172611 4.730453 4.230859 3.198140 14 O 3.199928 2.422265 3.363638 2.659561 2.713044 15 C 2.972650 3.088036 4.063169 3.465975 2.846507 16 H 2.891517 3.921010 4.962184 4.060935 3.685505 17 H 4.013077 3.709448 4.535816 4.294307 3.456808 18 H 2.448855 2.792014 3.742114 3.212174 2.194227 19 C 4.942281 2.528667 2.758613 3.467071 2.815389 20 H 5.678464 2.790216 2.577227 3.761563 3.205396 21 H 4.760829 2.764051 3.064491 3.776014 2.611225 22 H 5.557736 3.468631 3.767705 4.287072 3.790812 23 O 4.717556 3.581296 3.914800 2.840609 4.514192 24 H 4.759894 3.620507 3.812785 2.756739 4.512645 25 H 4.012124 3.557391 4.136505 2.731238 4.338210 26 O 2.899630 3.768326 4.685251 3.069575 4.176062 27 H 3.586897 4.614912 5.539577 3.989766 5.013302 28 H 2.717389 3.142276 4.118111 2.688018 3.528345 11 12 13 14 15 11 O 0.000000 12 H 0.973863 0.000000 13 H 6.401880 6.385752 0.000000 14 O 2.255027 2.558803 5.068329 0.000000 15 C 3.568497 3.939389 4.447294 1.416933 0.000000 16 H 4.266877 4.491187 4.737659 2.016989 1.088422 17 H 3.912760 4.491700 5.108920 2.079140 1.091218 18 H 4.003625 4.303805 3.392844 2.089624 1.092078 19 C 2.342802 3.203913 5.717903 2.442569 2.877661 20 H 2.567478 3.408543 6.218411 3.367026 3.921893 21 H 3.302847 4.068503 5.099516 2.784020 2.676728 22 H 2.606848 3.547438 6.567199 2.654517 3.071840 23 O 2.797768 1.828842 6.851196 3.760206 5.061567 24 H 3.362297 2.408455 6.667302 4.317379 5.532379 25 H 3.038273 2.156800 6.387596 3.356104 4.546336 26 O 3.670907 3.131714 5.639149 2.750152 3.530777 27 H 4.192410 3.711030 6.386245 3.205542 3.902973 28 H 3.005509 2.687678 5.303592 1.778150 2.631121 16 17 18 19 20 16 H 0.000000 17 H 1.770756 0.000000 18 H 1.770354 1.783224 0.000000 19 C 3.910369 2.680483 3.113807 0.000000 20 H 4.963691 3.752746 4.031801 1.088391 0.000000 21 H 3.751643 2.343124 2.648483 1.088361 1.763127 22 H 3.971049 2.612235 3.610733 1.089740 1.771863 23 O 5.328567 5.836778 5.340753 4.962777 5.173599 24 H 5.842605 6.362760 5.636730 5.373480 5.483579 25 H 4.653346 5.411698 4.843567 5.001215 5.401468 26 O 3.282777 4.496294 3.888352 5.014844 5.722482 27 H 3.450200 4.774554 4.430082 5.550667 6.317295 28 H 2.536429 3.562159 3.091655 4.100385 4.875308 21 22 23 24 25 21 H 0.000000 22 H 1.775212 0.000000 23 O 5.721275 5.330386 0.000000 24 H 6.057666 5.890713 0.957412 0.000000 25 H 5.648421 5.344407 0.975616 1.544846 0.000000 26 O 5.414613 5.272175 2.741051 3.222206 1.796806 27 H 5.975880 5.640235 3.284898 3.886253 2.366413 28 H 4.483387 4.334690 2.912074 3.470599 2.139485 26 27 28 26 O 0.000000 27 H 0.957474 0.000000 28 H 0.976603 1.544663 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971363 -1.020987 -0.221928 2 8 0 3.437556 -0.255820 -0.500845 3 6 0 2.959704 1.077092 -0.437776 4 1 0 3.755220 1.779840 -0.177573 5 1 0 2.503299 1.388165 -1.380699 6 1 0 2.196942 1.111957 0.338352 7 6 0 -0.085437 -0.522192 -1.356657 8 1 0 -0.488495 -0.858829 -2.310848 9 1 0 -0.055366 0.567748 -1.352466 10 1 0 0.934219 -0.893584 -1.262126 11 8 0 -2.258387 -0.504607 -0.323981 12 1 0 -2.225458 0.444546 -0.539468 13 1 0 4.079448 -0.316826 -1.207526 14 8 0 -0.460111 -0.528859 1.036446 15 6 0 0.701315 -1.146042 1.563582 16 1 0 1.021750 -0.534167 2.404767 17 1 0 0.486033 -2.152586 1.925910 18 1 0 1.512942 -1.186595 0.834027 19 6 0 -1.094658 -2.534456 -0.204954 20 1 0 -1.596415 -2.855488 -1.115872 21 1 0 -0.119648 -3.016519 -0.166219 22 1 0 -1.685555 -2.852280 0.653744 23 8 0 -2.250124 2.262592 -0.736349 24 1 0 -1.904884 2.601145 -1.562684 25 1 0 -1.566749 2.442423 -0.063677 26 8 0 -0.335374 2.212026 1.224400 27 1 0 -0.607023 2.491949 2.098818 28 1 0 -0.366105 1.235941 1.232569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0174870 0.7210966 0.5549034 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.4658847323 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 643.4464321302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.16D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000045 0.000324 0.002486 Ang= -0.29 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12374883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1368 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1921 501. Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -577.601050549 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178402 0.000115491 -0.000361284 2 8 -0.000067981 0.000190566 0.000012897 3 6 -0.000020727 -0.000076883 -0.000001989 4 1 -0.000013341 0.000003335 0.000015855 5 1 0.000024490 0.000016028 0.000003733 6 1 0.000013807 0.000034335 -0.000048907 7 6 0.000046333 0.000051290 0.000059072 8 1 0.000021770 0.000002541 0.000015129 9 1 0.000034692 -0.000030103 -0.000009433 10 1 -0.000055163 -0.000088974 0.000068059 11 8 0.000190741 0.000009468 0.000116212 12 1 -0.000048218 -0.000049805 -0.000049982 13 1 -0.000006180 -0.000030158 0.000023064 14 8 0.000047944 -0.000221651 0.000352317 15 6 -0.000043136 0.000423712 -0.000035605 16 1 0.000015934 -0.000027893 0.000007181 17 1 0.000029057 -0.000016048 -0.000016281 18 1 0.000018873 -0.000304103 -0.000118167 19 6 -0.000022510 -0.000010204 0.000017261 20 1 0.000013467 -0.000019883 0.000016308 21 1 -0.000020265 0.000007461 -0.000012054 22 1 0.000029345 0.000017212 -0.000010350 23 8 -0.000015268 0.000056231 -0.000056915 24 1 -0.000001696 -0.000021170 0.000011596 25 1 -0.000008779 -0.000019049 0.000027990 26 8 0.000057859 0.000122965 0.000081846 27 1 0.000024547 -0.000023899 -0.000013337 28 1 -0.000067192 -0.000110810 -0.000094216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423712 RMS 0.000100325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263116 RMS 0.000046225 Search for a local minimum. Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -5.46D-06 DEPred=-3.66D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 8.8996D-01 2.1694D-01 Trust test= 1.49D+00 RLast= 7.23D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00052 0.00193 0.00407 0.00451 0.00473 Eigenvalues --- 0.00594 0.00708 0.01023 0.01317 0.01617 Eigenvalues --- 0.01807 0.02021 0.02248 0.02801 0.03143 Eigenvalues --- 0.03680 0.04001 0.04782 0.04882 0.05181 Eigenvalues --- 0.05414 0.05587 0.05761 0.05886 0.06250 Eigenvalues --- 0.06626 0.06732 0.06803 0.07086 0.07176 Eigenvalues --- 0.07849 0.07999 0.08246 0.09004 0.09417 Eigenvalues --- 0.09770 0.09998 0.10908 0.11291 0.11540 Eigenvalues --- 0.11659 0.12722 0.13287 0.13890 0.15516 Eigenvalues --- 0.15876 0.15994 0.16009 0.16013 0.16194 Eigenvalues --- 0.16817 0.17031 0.18123 0.21326 0.28373 Eigenvalues --- 0.30205 0.31990 0.32984 0.33134 0.33187 Eigenvalues --- 0.33487 0.33722 0.33777 0.33823 0.33849 Eigenvalues --- 0.33898 0.33929 0.35042 0.37287 0.41619 Eigenvalues --- 0.43924 0.47071 0.48418 0.49968 0.50227 Eigenvalues --- 0.54723 0.54860 0.55126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.18547717D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03093 0.96125 -2.00000 1.33445 -0.32663 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01251791 RMS(Int)= 0.00008534 Iteration 2 RMS(Cart)= 0.00012666 RMS(Int)= 0.00002692 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87913 -0.00005 0.00009 -0.00009 -0.00004 2.87910 R2 2.62767 -0.00014 0.00022 -0.00025 -0.00004 2.62763 R3 2.73003 0.00014 -0.00078 0.00026 -0.00053 2.72950 R4 2.86970 0.00000 0.00006 0.00005 0.00011 2.86981 R5 2.67846 -0.00003 -0.00025 -0.00031 -0.00055 2.67791 R6 5.08929 -0.00001 0.01536 0.01581 0.03114 5.12043 R7 1.80777 -0.00002 0.00002 -0.00005 -0.00003 1.80774 R8 4.76285 -0.00005 0.01266 0.01160 0.02430 4.78715 R9 2.06526 -0.00001 -0.00001 0.00004 0.00003 2.06529 R10 2.06506 -0.00001 0.00005 0.00002 0.00007 2.06513 R11 2.05746 -0.00004 -0.00001 -0.00005 -0.00006 2.05740 R12 2.05820 -0.00002 -0.00002 -0.00003 -0.00005 2.05816 R13 2.06049 -0.00002 0.00003 -0.00006 -0.00003 2.06046 R14 2.05847 -0.00003 -0.00004 -0.00007 -0.00014 2.05833 R15 1.84034 -0.00002 -0.00022 -0.00005 -0.00026 1.84007 R16 3.45601 0.00003 0.00447 -0.00162 0.00286 3.45887 R17 2.67761 -0.00017 -0.00023 -0.00041 -0.00062 2.67699 R18 3.36022 -0.00003 0.00321 -0.00053 0.00267 3.36289 R19 2.05682 -0.00000 -0.00000 -0.00005 -0.00005 2.05677 R20 2.06210 0.00000 0.00003 0.00003 0.00006 2.06217 R21 2.06373 0.00004 0.00001 0.00005 0.00010 2.06382 R22 2.05676 -0.00002 -0.00005 -0.00001 -0.00006 2.05670 R23 2.05671 -0.00002 0.00001 -0.00008 -0.00007 2.05663 R24 2.05931 -0.00003 0.00000 -0.00004 -0.00004 2.05927 R25 1.80925 -0.00002 0.00000 -0.00004 -0.00004 1.80921 R26 1.84365 0.00004 -0.00014 0.00001 -0.00012 1.84353 R27 3.39547 0.00003 0.00313 -0.00055 0.00259 3.39806 R28 1.80936 -0.00003 0.00002 0.00001 0.00003 1.80939 R29 1.84551 0.00010 -0.00032 0.00006 -0.00027 1.84525 A1 1.94117 0.00003 -0.00030 -0.00001 -0.00029 1.94088 A2 1.90862 -0.00003 0.00007 -0.00016 -0.00009 1.90853 A3 1.96256 0.00002 -0.00006 0.00007 -0.00001 1.96255 A4 1.83898 -0.00001 0.00015 -0.00001 0.00010 1.83908 A5 1.87107 0.00000 0.00002 -0.00013 -0.00010 1.87097 A6 1.93746 -0.00001 0.00013 0.00024 0.00040 1.93786 A7 1.49262 0.00002 -0.00107 -0.00091 -0.00199 1.49063 A8 1.89553 -0.00003 0.00026 -0.00003 0.00020 1.89573 A9 1.63712 0.00007 -0.00069 -0.00028 -0.00099 1.63613 A10 1.98208 0.00000 0.00458 0.00619 0.01076 1.99283 A11 0.86644 -0.00001 -0.00183 -0.00249 -0.00431 0.86213 A12 2.64682 -0.00004 0.00193 0.00243 0.00435 2.65117 A13 1.94969 -0.00000 -0.00002 0.00039 0.00036 1.95005 A14 1.94992 0.00001 0.00016 0.00012 0.00028 1.95020 A15 1.87342 0.00006 0.00049 -0.00058 -0.00009 1.87333 A16 1.90329 -0.00001 -0.00022 -0.00009 -0.00031 1.90298 A17 1.89615 -0.00003 -0.00024 0.00001 -0.00023 1.89592 A18 1.88955 -0.00003 -0.00017 0.00014 -0.00003 1.88952 A19 1.91359 -0.00000 0.00004 0.00004 0.00011 1.91370 A20 1.91817 0.00002 -0.00004 -0.00002 -0.00005 1.91812 A21 1.94771 0.00005 -0.00011 0.00006 -0.00013 1.94758 A22 1.89920 0.00000 0.00004 0.00007 0.00011 1.89931 A23 1.89342 -0.00001 -0.00011 -0.00002 -0.00011 1.89331 A24 1.89090 -0.00005 0.00019 -0.00014 0.00008 1.89098 A25 2.52161 -0.00020 -0.00573 -0.00903 -0.01477 2.50684 A26 1.92504 0.00005 -0.00021 -0.00002 -0.00029 1.92475 A27 2.05527 0.00003 0.00023 0.00048 0.00065 2.05593 A28 2.04078 -0.00006 0.00361 0.00262 0.00611 2.04689 A29 1.92617 -0.00002 0.00216 0.00236 0.00443 1.93060 A30 1.85873 0.00001 0.00036 -0.00019 0.00016 1.85889 A31 1.94292 0.00003 -0.00002 0.00024 0.00020 1.94312 A32 1.95716 0.00002 0.00008 0.00048 0.00063 1.95779 A33 1.89654 -0.00001 -0.00007 -0.00006 -0.00012 1.89641 A34 1.89481 0.00002 -0.00002 -0.00017 -0.00023 1.89458 A35 1.91154 -0.00007 -0.00031 -0.00032 -0.00064 1.91089 A36 2.70837 -0.00026 -0.00760 -0.01199 -0.01960 2.68877 A37 1.89868 0.00004 -0.00012 0.00011 -0.00001 1.89867 A38 1.94883 0.00000 0.00004 -0.00002 0.00001 1.94885 A39 1.92144 -0.00003 0.00008 -0.00002 0.00006 1.92150 A40 1.88824 -0.00002 0.00007 -0.00006 0.00001 1.88824 A41 1.90022 0.00000 -0.00002 0.00000 -0.00001 1.90020 A42 1.90555 0.00000 -0.00005 -0.00000 -0.00005 1.90550 A43 2.02592 -0.00001 0.00243 0.00243 0.00486 2.03078 A44 1.67053 -0.00001 -0.00023 0.00067 0.00040 1.67093 A45 1.85181 0.00001 -0.00009 0.00018 0.00007 1.85188 A46 2.82617 0.00001 -0.00082 -0.00084 -0.00168 2.82449 A47 2.00729 0.00002 -0.00146 -0.00191 -0.00334 2.00395 A48 1.68362 -0.00004 0.00051 -0.00090 -0.00045 1.68317 A49 1.85005 -0.00000 -0.00028 -0.00004 -0.00032 1.84973 A50 3.19047 -0.00002 0.00049 0.00013 0.00057 3.19104 A51 3.11452 -0.00000 0.00010 0.00005 0.00017 3.11469 A52 3.25703 0.00000 -0.00017 0.00100 0.00085 3.25789 A53 3.01733 0.00007 -0.00070 0.00162 0.00085 3.01818 D1 -1.08013 -0.00002 0.00065 -0.00118 -0.00054 -1.08067 D2 1.00669 -0.00001 0.00070 -0.00107 -0.00038 1.00631 D3 3.10482 -0.00003 0.00083 -0.00121 -0.00039 3.10443 D4 -3.10395 -0.00001 0.00061 -0.00106 -0.00044 -3.10439 D5 -1.01713 0.00000 0.00065 -0.00096 -0.00028 -1.01741 D6 1.08100 -0.00002 0.00079 -0.00110 -0.00029 1.08071 D7 1.01857 0.00001 0.00043 -0.00131 -0.00088 1.01769 D8 3.10539 0.00002 0.00047 -0.00120 -0.00072 3.10467 D9 -1.07966 0.00000 0.00061 -0.00134 -0.00073 -1.08040 D10 -0.76766 0.00006 -0.00090 0.00002 -0.00088 -0.76854 D11 1.29859 0.00003 -0.00089 -0.00017 -0.00108 1.29751 D12 -2.91964 0.00001 -0.00065 0.00003 -0.00062 -2.92026 D13 -1.31492 0.00007 -0.00168 -0.00005 -0.00173 -1.31664 D14 1.04303 0.00001 0.00658 0.00780 0.01440 1.05743 D15 2.88032 0.00006 -0.00144 0.00005 -0.00139 2.87893 D16 -1.04492 -0.00000 0.00681 0.00790 0.01474 -1.03018 D17 0.86046 0.00006 -0.00162 0.00009 -0.00153 0.85893 D18 -3.06478 0.00000 0.00664 0.00794 0.01460 -3.05017 D19 -1.11943 -0.00003 0.00023 -0.00062 -0.00039 -1.11982 D20 0.96327 -0.00003 0.00027 -0.00064 -0.00038 0.96290 D21 3.08287 -0.00004 0.00028 -0.00067 -0.00040 3.08247 D22 1.01931 0.00002 -0.00017 -0.00068 -0.00083 1.01848 D23 3.10202 0.00002 -0.00013 -0.00070 -0.00082 3.10120 D24 -1.06158 0.00001 -0.00012 -0.00073 -0.00084 -1.06241 D25 3.01920 0.00001 0.00009 -0.00064 -0.00056 3.01864 D26 -1.18128 0.00001 0.00012 -0.00066 -0.00055 -1.18183 D27 0.93832 -0.00000 0.00014 -0.00070 -0.00057 0.93775 D28 -3.09129 -0.00002 -0.00021 -0.00220 -0.00240 -3.09368 D29 -0.95386 -0.00003 -0.00040 -0.00195 -0.00234 -0.95620 D30 1.11506 -0.00002 -0.00021 -0.00207 -0.00227 1.11279 D31 -1.11252 -0.00001 0.00429 0.00404 0.00832 -1.10420 D32 1.02491 -0.00002 0.00410 0.00429 0.00838 1.03329 D33 3.09383 -0.00002 0.00429 0.00417 0.00844 3.10227 D34 2.33682 0.00000 0.00171 0.00043 0.00213 2.33895 D35 -1.80894 -0.00001 0.00152 0.00068 0.00219 -1.80675 D36 0.25998 0.00000 0.00170 0.00055 0.00226 0.26224 D37 -0.19034 0.00000 0.00267 0.00611 0.00878 -0.18156 D38 -2.08157 0.00002 0.00257 0.00616 0.00875 -2.07282 D39 1.53489 0.00008 0.00306 0.00706 0.01012 1.54501 D40 -0.45984 -0.00005 -0.00083 -0.00142 -0.00223 -0.46207 D41 -1.87080 -0.00001 0.00037 0.00005 0.00043 -1.87036 D42 -2.95218 -0.00006 -0.00433 -0.00662 -0.01099 -2.96317 D43 -1.77196 -0.00000 0.00028 -0.00067 -0.00036 -1.77232 D44 2.40119 -0.00002 0.00037 -0.00074 -0.00034 2.40084 D45 0.34211 0.00002 0.00028 -0.00074 -0.00045 0.34166 D46 1.16877 -0.00001 -0.00519 -0.00541 -0.01059 1.15818 D47 -0.77245 -0.00001 -0.00565 -0.00662 -0.01222 -0.78467 D48 2.97411 -0.00006 0.00018 -0.00059 -0.00041 2.97370 D49 -1.24460 -0.00005 0.00030 -0.00064 -0.00035 -1.24496 D50 0.90386 -0.00009 -0.00007 -0.00053 -0.00059 0.90327 D51 0.56845 0.00002 -0.00828 -0.00814 -0.01638 0.55206 D52 2.63292 0.00003 -0.00815 -0.00819 -0.01633 2.61659 D53 -1.50180 -0.00002 -0.00852 -0.00808 -0.01656 -1.51837 D54 0.38249 0.00001 -0.00945 -0.01047 -0.02001 0.36249 D55 2.43980 0.00003 -0.01119 -0.01293 -0.02419 2.41561 D56 2.77742 -0.00001 -0.00288 -0.00404 -0.00689 2.77053 D57 -1.44846 -0.00000 -0.00462 -0.00650 -0.01108 -1.45953 D58 1.37936 -0.00003 -0.00191 -0.00326 -0.00515 1.37421 D59 -0.66946 -0.00007 -0.00238 -0.00320 -0.00557 -0.67503 D60 -2.73778 -0.00003 -0.00211 -0.00284 -0.00492 -2.74270 D61 -0.02966 -0.00000 -0.00163 -0.00115 -0.00280 -0.03246 D62 -2.11104 0.00001 -0.00413 -0.00408 -0.00821 -2.11926 D63 -1.87023 0.00001 0.00759 0.00849 0.01607 -1.85415 D64 0.06772 -0.00001 0.00711 0.00738 0.01447 0.08219 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.048908 0.001800 NO RMS Displacement 0.012555 0.001200 NO Predicted change in Energy=-4.290376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082619 -0.875254 -0.237395 2 8 0 3.389811 -0.650443 -0.595125 3 6 0 3.069812 0.724743 -0.474276 4 1 0 3.945003 1.321758 -0.205846 5 1 0 2.636392 1.121921 -1.395501 6 1 0 2.329402 0.817038 0.318569 7 6 0 -0.163999 -0.459942 -1.379701 8 1 0 -0.629322 -0.708280 -2.332595 9 1 0 0.010595 0.615717 -1.343213 10 1 0 0.799067 -0.965670 -1.323605 11 8 0 -2.291302 -0.189819 -0.289407 12 1 0 -2.136706 0.753295 -0.475881 13 1 0 4.014172 -0.756861 -1.312036 14 8 0 -0.482278 -0.497835 1.020941 15 6 0 0.596762 -1.281139 1.499349 16 1 0 1.014954 -0.745183 2.349329 17 1 0 0.256444 -2.261188 1.837755 18 1 0 1.379710 -1.406679 0.748364 19 6 0 -1.406203 -2.358784 -0.263633 20 1 0 -1.967079 -2.579197 -1.169922 21 1 0 -0.503586 -2.966830 -0.266396 22 1 0 -2.014282 -2.624674 0.600674 23 8 0 -1.924252 2.566041 -0.613756 24 1 0 -1.547216 2.888728 -1.432485 25 1 0 -1.216778 2.632433 0.054657 26 8 0 -0.014797 2.197192 1.319273 27 1 0 -0.247825 2.471367 2.206579 28 1 0 -0.166390 1.233100 1.287250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.492343 0.000000 3 C 4.456319 1.417089 0.000000 4 H 5.486787 2.085510 1.092905 0.000000 5 H 4.377323 2.085549 1.092821 1.779796 0.000000 6 H 3.849004 2.028005 1.088727 1.771982 1.767832 7 C 1.523552 3.644368 3.561012 4.629934 3.216323 8 H 2.150168 4.378993 4.380696 5.437698 3.859102 9 H 2.154285 3.685362 3.182097 4.155919 2.674656 10 H 2.174573 2.709614 2.955526 4.047051 2.781900 11 O 1.390482 5.707949 5.441703 6.417425 5.217880 12 H 1.954520 5.703253 5.206596 6.114184 4.874839 13 H 5.210196 0.956615 1.946486 2.355652 2.331323 14 O 1.444390 4.198575 4.043230 4.941329 4.264844 15 C 2.449764 3.547636 3.746295 4.570938 4.279596 16 H 3.332848 3.784010 3.788913 4.402993 4.487637 17 H 2.831986 4.281518 4.709172 5.533468 5.250097 18 H 2.705032 2.533252 2.982323 3.864662 3.545310 19 C 1.518636 5.101967 5.439413 6.495008 5.453348 20 H 2.134314 5.722477 6.063844 7.148398 5.911100 21 H 2.170440 4.542273 5.141993 6.179449 5.277520 22 H 2.151936 5.876372 6.182404 7.192905 6.296861 23 O 3.562654 6.211713 5.324519 6.013549 4.847275 24 H 3.976387 6.131977 5.188251 5.841619 4.541536 25 H 3.522381 5.693870 4.721642 5.331952 4.385376 26 O 3.606021 4.833767 3.860017 4.332711 3.943984 27 H 4.227265 5.552265 4.609164 4.972042 4.807774 28 H 2.758474 4.442706 3.719462 4.375014 3.881378 6 7 8 9 10 6 H 0.000000 7 C 3.275950 0.000000 8 H 4.255503 1.089130 0.000000 9 H 2.859880 1.090347 1.772382 0.000000 10 H 2.866480 1.089222 1.767655 1.767160 0.000000 11 O 4.768050 2.405644 2.684324 2.656713 3.349908 12 H 4.536665 2.486043 2.802820 2.319935 3.506029 13 H 2.823912 4.189254 4.754570 4.232442 3.221899 14 O 3.182414 2.421945 3.363348 2.659351 2.712491 15 C 2.966248 3.089021 4.063895 3.467248 2.847721 16 H 2.879634 3.921347 4.962401 4.061484 3.685874 17 H 4.010056 3.711237 4.537392 4.295996 3.459335 18 H 2.455922 2.794282 3.743833 3.215471 2.196518 19 C 4.937565 2.528691 2.758317 3.467054 2.815586 20 H 5.675364 2.790402 2.577156 3.761475 3.206033 21 H 4.762946 2.763920 3.063664 3.776050 2.611367 22 H 5.549104 3.468645 3.767593 4.287069 3.790789 23 O 4.692740 3.583536 3.918217 2.842447 4.515897 24 H 4.731412 3.623488 3.819842 2.757051 4.513677 25 H 3.992580 3.567704 4.147824 2.743654 4.348515 26 O 2.898535 3.790394 4.706968 3.096860 4.201294 27 H 3.597706 4.632603 5.555160 4.013882 5.037003 28 H 2.709322 3.158960 4.133587 2.707734 3.547289 11 12 13 14 15 11 O 0.000000 12 H 0.973723 0.000000 13 H 6.412979 6.388507 0.000000 14 O 2.254873 2.557916 5.072271 0.000000 15 C 3.568128 3.938566 4.456169 1.416604 0.000000 16 H 4.266461 4.490013 4.732973 2.016805 1.088394 17 H 3.912339 4.490789 5.128811 2.079016 1.091252 18 H 4.004253 4.304584 3.407037 2.089807 1.092128 19 C 2.342748 3.203704 5.748545 2.442723 2.877723 20 H 2.567013 3.408221 6.254316 3.366984 3.922147 21 H 3.302764 4.068206 5.136873 2.784533 2.677718 22 H 2.607203 3.547483 6.594653 2.654639 3.070872 23 O 2.799052 1.830353 6.840624 3.760167 5.061770 24 H 3.367156 2.413019 6.650854 4.315345 5.529926 25 H 3.039423 2.158449 6.381066 3.357346 4.548858 26 O 3.669898 3.132078 5.646486 2.751493 3.536272 27 H 4.181825 3.703409 6.400525 3.205755 3.910857 28 H 3.004297 2.687190 5.309739 1.779563 2.636055 16 17 18 19 20 16 H 0.000000 17 H 1.770683 0.000000 18 H 1.770229 1.782886 0.000000 19 C 3.910662 2.681371 3.113190 0.000000 20 H 4.963996 3.753838 4.031825 1.088358 0.000000 21 H 3.752825 2.345853 2.647756 1.088323 1.763074 22 H 3.970712 2.611261 3.608948 1.089717 1.771809 23 O 5.327571 5.836735 5.343597 4.964358 5.175387 24 H 5.837135 6.361548 5.636801 5.377962 5.490303 25 H 4.653433 5.412702 4.851536 5.004941 5.405889 26 O 3.283135 4.496615 3.906209 5.019812 5.728995 27 H 3.458494 4.773614 4.451348 5.547445 6.313857 28 H 2.537162 3.562568 3.106325 4.104145 4.879937 21 22 23 24 25 21 H 0.000000 22 H 1.775130 0.000000 23 O 5.722902 5.331648 0.000000 24 H 6.061063 5.894870 0.957392 0.000000 25 H 5.653624 5.345216 0.975553 1.544820 0.000000 26 O 5.424056 5.269224 2.742019 3.224702 1.798178 27 H 5.979549 5.627516 3.282326 3.886566 2.365498 28 H 4.490761 4.332265 2.912153 3.470554 2.140265 26 27 28 26 O 0.000000 27 H 0.957490 0.000000 28 H 0.976462 1.544378 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979697 -1.017066 -0.223157 2 8 0 3.441171 -0.268451 -0.500002 3 6 0 2.956307 1.061617 -0.437012 4 1 0 3.747126 1.768529 -0.173722 5 1 0 2.500982 1.371557 -1.380874 6 1 0 2.191181 1.091642 0.336945 7 6 0 -0.089879 -0.534171 -1.361685 8 1 0 -0.498967 -0.869605 -2.313701 9 1 0 -0.046004 0.555292 -1.361951 10 1 0 0.925073 -0.918125 -1.267584 11 8 0 -2.260006 -0.484223 -0.324778 12 1 0 -2.214741 0.463595 -0.543250 13 1 0 4.090960 -0.323811 -1.199873 14 8 0 -0.459423 -0.526723 1.031890 15 6 0 0.693573 -1.157460 1.560603 16 1 0 1.024007 -0.545913 2.398113 17 1 0 0.464702 -2.158988 1.928557 18 1 0 1.503877 -1.213898 0.830557 19 6 0 -1.122962 -2.528758 -0.200373 20 1 0 -1.631355 -2.846363 -1.108771 21 1 0 -0.154355 -3.023539 -0.162459 22 1 0 -1.715674 -2.835701 0.660999 23 8 0 -2.217139 2.282847 -0.744512 24 1 0 -1.861637 2.619931 -1.567065 25 1 0 -1.539072 2.457022 -0.065106 26 8 0 -0.324693 2.213687 1.238550 27 1 0 -0.610244 2.488473 2.110180 28 1 0 -0.359178 1.237835 1.239565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0138949 0.7219079 0.5551694 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.3199312294 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 643.3004972845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.16D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.000260 0.000394 0.003555 Ang= -0.41 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12338352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2025 1560. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1980 298. Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -577.601054795 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166061 0.000094013 -0.000463428 2 8 -0.000057015 0.000050181 0.000041304 3 6 -0.000058290 0.000074254 0.000020251 4 1 -0.000003185 -0.000017388 0.000029653 5 1 0.000032858 0.000001652 -0.000008562 6 1 -0.000004082 0.000034476 -0.000047532 7 6 0.000035031 0.000055440 0.000072278 8 1 0.000014361 -0.000003512 0.000001147 9 1 0.000025495 -0.000026415 0.000004836 10 1 0.000014601 -0.000098116 0.000074164 11 8 0.000139508 0.000014928 0.000155081 12 1 -0.000036521 0.000044505 -0.000083475 13 1 -0.000021261 -0.000028128 -0.000014848 14 8 0.000000469 -0.000146086 0.000403504 15 6 0.000063256 0.000269533 -0.000001882 16 1 0.000026290 -0.000010532 0.000017014 17 1 0.000004849 -0.000010199 -0.000012602 18 1 0.000000751 -0.000206664 -0.000165307 19 6 -0.000008379 0.000023234 0.000056799 20 1 0.000007683 -0.000017187 -0.000000123 21 1 -0.000002812 -0.000012108 -0.000011779 22 1 0.000022141 0.000015655 0.000001747 23 8 -0.000003449 0.000051590 -0.000034518 24 1 -0.000005610 -0.000047524 -0.000004802 25 1 -0.000020906 -0.000068384 0.000042446 26 8 0.000059427 0.000134381 0.000071782 27 1 0.000038454 -0.000023567 -0.000014063 28 1 -0.000097604 -0.000148030 -0.000129085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463428 RMS 0.000096569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268074 RMS 0.000047249 Search for a local minimum. Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -4.25D-06 DEPred=-4.29D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 8.8996D-01 2.4321D-01 Trust test= 9.90D-01 RLast= 8.11D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00060 0.00179 0.00384 0.00448 0.00472 Eigenvalues --- 0.00525 0.00716 0.00979 0.01343 0.01636 Eigenvalues --- 0.01797 0.02096 0.02317 0.02848 0.03122 Eigenvalues --- 0.03606 0.04032 0.04716 0.04887 0.05103 Eigenvalues --- 0.05413 0.05583 0.05771 0.05886 0.06246 Eigenvalues --- 0.06393 0.06712 0.06824 0.07063 0.07182 Eigenvalues --- 0.07753 0.08001 0.08220 0.08873 0.09442 Eigenvalues --- 0.09555 0.09991 0.10928 0.11318 0.11511 Eigenvalues --- 0.11678 0.12696 0.13306 0.13538 0.15522 Eigenvalues --- 0.15898 0.15997 0.16012 0.16020 0.16157 Eigenvalues --- 0.16699 0.17139 0.18173 0.21382 0.28327 Eigenvalues --- 0.30231 0.31998 0.32990 0.33136 0.33187 Eigenvalues --- 0.33466 0.33722 0.33777 0.33826 0.33853 Eigenvalues --- 0.33903 0.33930 0.34935 0.37197 0.40967 Eigenvalues --- 0.44396 0.46639 0.48430 0.49956 0.50246 Eigenvalues --- 0.54702 0.54844 0.55114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.39992929D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25410 -1.11438 1.75968 -2.00000 1.10059 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00601380 RMS(Int)= 0.00002212 Iteration 2 RMS(Cart)= 0.00002186 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87910 -0.00006 -0.00000 -0.00010 -0.00010 2.87899 R2 2.62763 -0.00007 0.00011 -0.00033 -0.00021 2.62742 R3 2.72950 0.00017 -0.00009 0.00028 0.00019 2.72970 R4 2.86981 -0.00001 0.00001 0.00004 0.00005 2.86985 R5 2.67791 0.00010 0.00005 -0.00036 -0.00031 2.67760 R6 5.12043 -0.00004 -0.01322 0.01312 -0.00010 5.12033 R7 1.80774 -0.00000 0.00002 -0.00006 -0.00004 1.80770 R8 4.78715 -0.00007 -0.00763 0.00902 0.00139 4.78854 R9 2.06529 -0.00000 -0.00003 0.00003 0.00000 2.06530 R10 2.06513 -0.00001 -0.00001 0.00001 0.00001 2.06514 R11 2.05740 -0.00003 0.00000 -0.00004 -0.00004 2.05736 R12 2.05816 -0.00001 -0.00002 -0.00003 -0.00006 2.05810 R13 2.06046 -0.00002 0.00002 -0.00013 -0.00011 2.06035 R14 2.05833 0.00001 -0.00007 0.00004 -0.00004 2.05829 R15 1.84007 0.00001 -0.00013 -0.00002 -0.00015 1.83992 R16 3.45887 -0.00004 0.00422 -0.00275 0.00146 3.46033 R17 2.67699 -0.00008 0.00004 -0.00041 -0.00036 2.67663 R18 3.36289 -0.00008 0.00168 -0.00118 0.00050 3.36339 R19 2.05677 0.00002 0.00004 -0.00007 -0.00004 2.05673 R20 2.06217 0.00000 0.00003 0.00003 0.00006 2.06222 R21 2.06382 0.00003 0.00004 -0.00003 0.00001 2.06383 R22 2.05670 -0.00000 -0.00003 -0.00001 -0.00004 2.05666 R23 2.05663 0.00000 0.00004 -0.00011 -0.00007 2.05656 R24 2.05927 -0.00002 -0.00001 -0.00005 -0.00007 2.05920 R25 1.80921 -0.00001 0.00002 -0.00004 -0.00003 1.80918 R26 1.84353 0.00003 -0.00009 0.00003 -0.00006 1.84347 R27 3.39806 0.00002 0.00245 -0.00112 0.00133 3.39940 R28 1.80939 -0.00003 -0.00003 0.00002 -0.00001 1.80939 R29 1.84525 0.00010 -0.00007 0.00010 0.00003 1.84527 A1 1.94088 0.00002 0.00012 0.00003 0.00015 1.94103 A2 1.90853 -0.00004 0.00031 -0.00020 0.00010 1.90863 A3 1.96255 0.00005 -0.00007 0.00011 0.00005 1.96260 A4 1.83908 0.00000 -0.00011 -0.00007 -0.00018 1.83890 A5 1.87097 0.00000 0.00020 -0.00008 0.00011 1.87109 A6 1.93786 -0.00003 -0.00045 0.00021 -0.00025 1.93761 A7 1.49063 0.00004 0.00160 0.00028 0.00190 1.49252 A8 1.89573 -0.00003 0.00031 0.00008 0.00037 1.89611 A9 1.63613 0.00006 0.00308 0.00100 0.00406 1.64019 A10 1.99283 -0.00002 -0.00252 0.00620 0.00369 1.99653 A11 0.86213 -0.00001 0.00126 -0.00197 -0.00071 0.86142 A12 2.65117 -0.00004 -0.00332 0.00184 -0.00150 2.64967 A13 1.95005 -0.00003 -0.00027 0.00038 0.00011 1.95016 A14 1.95020 -0.00001 0.00003 0.00015 0.00018 1.95038 A15 1.87333 0.00007 0.00063 -0.00067 -0.00005 1.87328 A16 1.90298 0.00001 -0.00010 -0.00011 -0.00020 1.90278 A17 1.89592 -0.00002 -0.00010 0.00008 -0.00002 1.89590 A18 1.88952 -0.00002 -0.00018 0.00016 -0.00002 1.88949 A19 1.91370 0.00000 0.00006 -0.00005 0.00001 1.91371 A20 1.91812 -0.00001 0.00027 -0.00032 -0.00004 1.91807 A21 1.94758 0.00006 -0.00022 0.00029 0.00006 1.94764 A22 1.89931 0.00001 -0.00007 0.00005 -0.00002 1.89928 A23 1.89331 -0.00002 0.00009 0.00001 0.00010 1.89341 A24 1.89098 -0.00005 -0.00013 0.00002 -0.00011 1.89088 A25 2.50684 -0.00020 0.00391 -0.00947 -0.00556 2.50128 A26 1.92475 0.00004 0.00016 -0.00012 0.00006 1.92481 A27 2.05593 0.00003 -0.00009 0.00047 0.00045 2.05637 A28 2.04689 -0.00009 -0.00123 0.00238 0.00120 2.04809 A29 1.93060 0.00001 -0.00167 0.00230 0.00067 1.93127 A30 1.85889 0.00001 0.00039 -0.00026 0.00012 1.85901 A31 1.94312 0.00001 -0.00021 0.00027 0.00006 1.94318 A32 1.95779 -0.00000 0.00010 0.00040 0.00051 1.95830 A33 1.89641 -0.00000 -0.00011 -0.00004 -0.00016 1.89626 A34 1.89458 0.00000 0.00009 -0.00018 -0.00008 1.89450 A35 1.91089 -0.00003 -0.00024 -0.00021 -0.00046 1.91044 A36 2.68877 -0.00027 0.00575 -0.01271 -0.00696 2.68182 A37 1.89867 0.00003 0.00006 0.00014 0.00020 1.89887 A38 1.94885 0.00001 -0.00001 -0.00009 -0.00011 1.94874 A39 1.92150 -0.00003 -0.00005 0.00002 -0.00003 1.92147 A40 1.88824 -0.00002 -0.00000 -0.00003 -0.00004 1.88821 A41 1.90020 0.00001 0.00005 -0.00001 0.00005 1.90025 A42 1.90550 0.00000 -0.00005 -0.00002 -0.00007 1.90543 A43 2.03078 -0.00004 -0.00103 0.00236 0.00134 2.03212 A44 1.67093 -0.00003 -0.00070 0.00082 0.00013 1.67106 A45 1.85188 0.00003 -0.00019 0.00017 -0.00001 1.85187 A46 2.82449 0.00004 0.00016 -0.00085 -0.00068 2.82382 A47 2.00395 0.00003 0.00169 -0.00170 -0.00001 2.00394 A48 1.68317 -0.00005 0.00039 -0.00112 -0.00071 1.68246 A49 1.84973 0.00000 -0.00008 -0.00011 -0.00019 1.84954 A50 3.19104 -0.00004 -0.00027 -0.00040 -0.00065 3.19039 A51 3.11469 -0.00004 -0.00002 -0.00074 -0.00076 3.11393 A52 3.25789 -0.00000 -0.00009 0.00052 0.00043 3.25831 A53 3.01818 0.00007 0.00002 0.00145 0.00149 3.01967 D1 -1.08067 -0.00002 -0.00054 -0.00164 -0.00218 -1.08285 D2 1.00631 -0.00002 -0.00043 -0.00180 -0.00223 1.00409 D3 3.10443 -0.00004 -0.00055 -0.00180 -0.00235 3.10208 D4 -3.10439 -0.00001 -0.00065 -0.00145 -0.00211 -3.10649 D5 -1.01741 -0.00000 -0.00054 -0.00161 -0.00215 -1.01956 D6 1.08071 -0.00003 -0.00066 -0.00161 -0.00228 1.07843 D7 1.01769 0.00003 -0.00025 -0.00164 -0.00189 1.01580 D8 3.10467 0.00004 -0.00014 -0.00180 -0.00194 3.10273 D9 -1.08040 0.00001 -0.00026 -0.00180 -0.00207 -1.08246 D10 -0.76854 0.00008 0.00064 0.00006 0.00069 -0.76785 D11 1.29751 0.00004 0.00100 -0.00021 0.00078 1.29829 D12 -2.92026 0.00001 0.00052 -0.00005 0.00047 -2.91979 D13 -1.31664 0.00006 0.00177 -0.00016 0.00160 -1.31505 D14 1.05743 -0.00000 -0.00256 0.00746 0.00489 1.06233 D15 2.87893 0.00005 0.00153 -0.00005 0.00147 2.88039 D16 -1.03018 -0.00001 -0.00280 0.00757 0.00476 -1.02542 D17 0.85893 0.00006 0.00158 -0.00002 0.00155 0.86049 D18 -3.05017 0.00000 -0.00275 0.00760 0.00485 -3.04532 D19 -1.11982 -0.00004 -0.00004 -0.00082 -0.00086 -1.12068 D20 0.96290 -0.00004 -0.00001 -0.00083 -0.00084 0.96206 D21 3.08247 -0.00004 -0.00012 -0.00091 -0.00103 3.08144 D22 1.01848 0.00002 0.00020 -0.00076 -0.00057 1.01791 D23 3.10120 0.00002 0.00023 -0.00077 -0.00055 3.10065 D24 -1.06241 0.00002 0.00012 -0.00085 -0.00073 -1.06315 D25 3.01864 0.00001 -0.00006 -0.00079 -0.00084 3.01780 D26 -1.18183 0.00001 -0.00003 -0.00079 -0.00082 -1.18265 D27 0.93775 0.00000 -0.00014 -0.00087 -0.00100 0.93674 D28 -3.09368 -0.00002 -0.00064 -0.00314 -0.00379 -3.09748 D29 -0.95620 -0.00003 -0.00094 -0.00290 -0.00385 -0.96005 D30 1.11279 -0.00002 -0.00076 -0.00304 -0.00380 1.10898 D31 -1.10420 -0.00002 -0.00275 0.00351 0.00077 -1.10343 D32 1.03329 -0.00004 -0.00305 0.00375 0.00071 1.03400 D33 3.10227 -0.00003 -0.00286 0.00361 0.00076 3.10303 D34 2.33895 -0.00000 -0.00169 -0.00102 -0.00271 2.33624 D35 -1.80675 -0.00002 -0.00198 -0.00077 -0.00276 -1.80951 D36 0.26224 -0.00001 -0.00180 -0.00092 -0.00272 0.25952 D37 -0.18156 0.00002 -0.00281 0.00532 0.00252 -0.17904 D38 -2.07282 0.00003 -0.00366 0.00470 0.00101 -2.07181 D39 1.54501 0.00007 -0.00039 0.00682 0.00643 1.55143 D40 -0.46207 -0.00005 0.00128 -0.00031 0.00095 -0.46112 D41 -1.87036 -0.00004 0.00156 0.00060 0.00215 -1.86821 D42 -2.96317 -0.00006 -0.00092 -0.00861 -0.00950 -2.97267 D43 -1.77232 0.00002 -0.00217 0.00046 -0.00171 -1.77403 D44 2.40084 -0.00001 -0.00216 0.00033 -0.00183 2.39901 D45 0.34166 0.00001 -0.00205 0.00025 -0.00180 0.33986 D46 1.15818 -0.00001 0.00011 -0.00548 -0.00538 1.15280 D47 -0.78467 -0.00001 0.00111 -0.00670 -0.00560 -0.79027 D48 2.97370 -0.00006 -0.00003 -0.00028 -0.00031 2.97339 D49 -1.24496 -0.00005 -0.00005 -0.00034 -0.00040 -1.24535 D50 0.90327 -0.00008 -0.00044 -0.00012 -0.00057 0.90270 D51 0.55206 0.00003 0.00390 -0.00753 -0.00363 0.54843 D52 2.61659 0.00005 0.00388 -0.00759 -0.00371 2.61288 D53 -1.51837 0.00002 0.00349 -0.00737 -0.00389 -1.52225 D54 0.36249 0.00002 0.00335 -0.01002 -0.00664 0.35584 D55 2.41561 0.00004 0.00539 -0.01221 -0.00679 2.40882 D56 2.77053 -0.00003 0.00016 -0.00396 -0.00383 2.76670 D57 -1.45953 -0.00001 0.00220 -0.00615 -0.00398 -1.46352 D58 1.37421 -0.00002 -0.00053 -0.00437 -0.00490 1.36930 D59 -0.67503 -0.00004 -0.00112 -0.00417 -0.00530 -0.68033 D60 -2.74270 -0.00003 -0.00090 -0.00389 -0.00479 -2.74750 D61 -0.03246 -0.00002 0.00262 -0.00019 0.00242 -0.03004 D62 -2.11926 0.00003 0.00404 -0.00311 0.00093 -2.11832 D63 -1.85415 0.00001 -0.00481 0.00720 0.00239 -1.85176 D64 0.08219 -0.00001 -0.00417 0.00596 0.00179 0.08398 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.028348 0.001800 NO RMS Displacement 0.006020 0.001200 NO Predicted change in Energy=-2.580275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082649 -0.876439 -0.237442 2 8 0 3.387683 -0.642966 -0.594180 3 6 0 3.064000 0.731456 -0.476417 4 1 0 3.936623 1.330981 -0.205226 5 1 0 2.633404 1.126617 -1.399834 6 1 0 2.320185 0.822969 0.313297 7 6 0 -0.163529 -0.464956 -1.380657 8 1 0 -0.629213 -0.714741 -2.332962 9 1 0 0.012493 0.610492 -1.346550 10 1 0 0.798895 -0.971731 -1.323430 11 8 0 -2.289248 -0.187549 -0.289141 12 1 0 -2.132127 0.754766 -0.477129 13 1 0 4.015704 -0.749096 -1.307903 14 8 0 -0.480488 -0.499649 1.020330 15 6 0 0.597659 -1.284069 1.498357 16 1 0 1.017439 -0.748185 2.347576 17 1 0 0.256230 -2.263371 1.837902 18 1 0 1.379966 -1.411856 0.747079 19 6 0 -1.410471 -2.359096 -0.261851 20 1 0 -1.973237 -2.578965 -1.167072 21 1 0 -0.509544 -2.969579 -0.265292 22 1 0 -2.017927 -2.622462 0.603622 23 8 0 -1.913576 2.567397 -0.617232 24 1 0 -1.532215 2.888758 -1.434460 25 1 0 -1.209060 2.633000 0.054332 26 8 0 -0.013187 2.195099 1.324810 27 1 0 -0.250830 2.467529 2.211426 28 1 0 -0.165491 1.231201 1.290013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.490618 0.000000 3 C 4.453890 1.416925 0.000000 4 H 5.483323 2.085447 1.092907 0.000000 5 H 4.378635 2.085531 1.092824 1.779672 0.000000 6 H 3.843251 2.027814 1.088707 1.771952 1.767802 7 C 1.523496 3.641613 3.558931 4.627988 3.218122 8 H 2.150106 4.377668 4.379278 5.436829 3.860829 9 H 2.154163 3.678197 3.175447 4.149762 2.671779 10 H 2.174549 2.709560 2.957867 4.049469 2.788248 11 O 1.390368 5.703333 5.434787 6.408935 5.214708 12 H 1.954401 5.695231 5.196179 6.102104 4.868259 13 H 5.211076 0.956595 1.946573 2.355605 2.331846 14 O 1.444493 4.194035 4.039711 4.935996 4.265942 15 C 2.450020 3.545978 3.747654 4.570488 4.284294 16 H 3.333037 3.779294 3.788494 4.400155 4.491025 17 H 2.832531 4.283309 4.712603 5.535254 5.256036 18 H 2.705629 2.533988 2.987758 3.868661 3.553053 19 C 1.518662 5.106645 5.442282 6.497021 5.458766 20 H 2.134468 5.728505 6.067096 7.151173 5.916643 21 H 2.170359 4.550789 5.149024 6.186019 5.286221 22 H 2.151913 5.879945 6.183949 7.193094 6.301135 23 O 3.562960 6.197605 5.307237 5.993604 4.833563 24 H 3.976390 6.114291 5.166913 5.817721 4.523132 25 H 3.523816 5.681775 4.707080 5.314195 4.375879 26 O 3.608148 4.827324 3.854316 4.323044 3.945857 27 H 4.227410 5.548457 4.607227 4.966558 4.812281 28 H 2.759791 4.437087 3.714786 4.367269 3.883301 6 7 8 9 10 6 H 0.000000 7 C 3.270636 0.000000 8 H 4.250434 1.089101 0.000000 9 H 2.850558 1.090291 1.772297 0.000000 10 H 2.866033 1.089199 1.767680 1.767029 0.000000 11 O 4.757200 2.405628 2.685304 2.655747 3.349825 12 H 4.522444 2.485852 2.803982 2.318642 3.505411 13 H 2.823909 4.189513 4.756805 4.227964 3.224542 14 O 3.176945 2.422066 3.363474 2.660369 2.711622 15 C 2.968345 3.088539 4.063048 3.467748 2.846144 16 H 2.881660 3.921049 4.961857 4.062326 3.684294 17 H 4.013705 3.710743 4.536339 4.296421 3.457867 18 H 2.463051 2.793968 3.742917 3.216078 2.195077 19 C 4.937015 2.528706 2.757493 3.466965 2.816563 20 H 5.674339 2.791003 2.577020 3.761379 3.208172 21 H 4.767132 2.763494 3.061678 3.776049 2.612100 22 H 5.547476 3.468571 3.767154 4.286929 3.791165 23 O 4.672648 3.583385 3.919917 2.840972 4.514603 24 H 4.707773 3.622651 3.822032 2.753970 4.511073 25 H 3.974776 3.570667 4.152441 2.746853 4.350195 26 O 2.889728 3.797111 4.714442 3.106092 4.207312 27 H 3.594105 4.637903 5.560708 4.022079 5.042384 28 H 2.701706 3.163769 4.138560 2.714484 3.551484 11 12 13 14 15 11 O 0.000000 12 H 0.973644 0.000000 13 H 6.411368 6.383386 0.000000 14 O 2.254714 2.558095 5.069382 0.000000 15 C 3.568157 3.938417 4.454697 1.416413 0.000000 16 H 4.266236 4.489720 4.727803 2.016714 1.088375 17 H 3.913159 4.491411 5.130571 2.078917 1.091282 18 H 4.004474 4.304385 3.407245 2.089995 1.092132 19 C 2.342779 3.203633 5.755840 2.442622 2.878646 20 H 2.567002 3.408083 6.263839 3.366985 3.923108 21 H 3.302667 4.067971 5.147374 2.784641 2.679049 22 H 2.607574 3.547778 6.600616 2.653997 3.071341 23 O 2.799732 1.831127 6.828800 3.760601 5.061206 24 H 3.368757 2.414602 6.635466 4.314328 5.527230 25 H 3.039782 2.159229 6.371218 3.358193 4.548943 26 O 3.669102 3.132324 5.641935 2.751862 3.536646 27 H 4.178208 3.701508 6.398098 3.205557 3.911891 28 H 3.002819 2.686529 5.305954 1.779830 2.636739 16 17 18 19 20 16 H 0.000000 17 H 1.770592 0.000000 18 H 1.770163 1.782626 0.000000 19 C 3.911380 2.682539 3.114761 0.000000 20 H 4.964741 3.754996 4.033620 1.088335 0.000000 21 H 3.754111 2.347033 2.649838 1.088287 1.763004 22 H 3.970861 2.612313 3.609961 1.089683 1.771792 23 O 5.326726 5.837128 5.342585 4.964850 5.175995 24 H 5.833686 6.360136 5.633400 5.378644 5.491994 25 H 4.652814 5.413193 4.852197 5.006152 5.407437 26 O 3.281945 4.495977 3.909575 5.021015 5.730879 27 H 3.459459 4.772635 4.455720 5.546005 6.312530 28 H 2.536875 3.562312 3.109497 4.104691 4.880838 21 22 23 24 25 21 H 0.000000 22 H 1.775027 0.000000 23 O 5.723047 5.332542 0.000000 24 H 6.060769 5.896036 0.957378 0.000000 25 H 5.655119 5.345640 0.975522 1.544779 0.000000 26 O 5.426666 5.267636 2.742555 3.225242 1.798884 27 H 5.980235 5.622781 3.282682 3.887398 2.366144 28 H 4.492650 4.330516 2.911838 3.469609 2.140323 26 27 28 26 O 0.000000 27 H 0.957485 0.000000 28 H 0.976477 1.544276 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985913 -1.012917 -0.224323 2 8 0 3.436113 -0.280927 -0.499142 3 6 0 2.955348 1.050545 -0.438144 4 1 0 3.747246 1.754979 -0.171466 5 1 0 2.505046 1.362190 -1.383855 6 1 0 2.187061 1.082962 0.332548 7 6 0 -0.092207 -0.537850 -1.363024 8 1 0 -0.503256 -0.871530 -2.314779 9 1 0 -0.040609 0.551218 -1.364630 10 1 0 0.919974 -0.928757 -1.267958 11 8 0 -2.261471 -0.468995 -0.325433 12 1 0 -2.208118 0.478191 -0.544465 13 1 0 4.089217 -0.338548 -1.195711 14 8 0 -0.461160 -0.527136 1.030752 15 6 0 0.687376 -1.166156 1.558715 16 1 0 1.022763 -0.557187 2.396110 17 1 0 0.451509 -2.166043 1.926805 18 1 0 1.497091 -1.228871 0.828523 19 6 0 -1.142167 -2.523343 -0.201234 20 1 0 -1.654183 -2.836849 -1.108993 21 1 0 -0.177795 -3.026321 -0.164238 22 1 0 -1.736464 -2.825064 0.660848 23 8 0 -2.193967 2.298121 -0.746163 24 1 0 -1.831999 2.633148 -1.566716 25 1 0 -1.517953 2.466782 -0.063373 26 8 0 -0.311105 2.212182 1.246086 27 1 0 -0.599594 2.485514 2.117202 28 1 0 -0.351827 1.236558 1.243411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0122331 0.7234446 0.5559662 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.4018285946 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 643.3823914657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.16D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000585 0.000082 0.002859 Ang= -0.33 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12338352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1998 92. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1603 730. Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -577.601059152 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092899 0.000038445 -0.000387776 2 8 -0.000041253 -0.000054563 0.000047651 3 6 -0.000067016 0.000144604 0.000031526 4 1 0.000006891 -0.000021483 0.000038568 5 1 0.000023107 -0.000010518 -0.000022142 6 1 -0.000020598 0.000030152 -0.000034074 7 6 0.000028062 0.000054723 0.000079178 8 1 0.000006110 -0.000006749 -0.000017545 9 1 0.000032787 0.000007734 0.000016310 10 1 0.000014362 -0.000107892 0.000060879 11 8 0.000060875 0.000007769 0.000138658 12 1 -0.000006624 0.000096590 -0.000092707 13 1 -0.000010497 -0.000000770 -0.000035566 14 8 -0.000049031 -0.000041885 0.000332658 15 6 0.000123136 0.000125963 0.000030858 16 1 0.000030820 0.000008633 0.000022764 17 1 -0.000017356 -0.000006346 -0.000006972 18 1 -0.000009645 -0.000137068 -0.000190528 19 6 0.000006977 0.000046662 0.000067428 20 1 0.000000042 -0.000009817 -0.000015734 21 1 0.000019379 -0.000028954 -0.000008692 22 1 0.000007213 0.000010272 0.000015982 23 8 -0.000009095 0.000041171 -0.000010718 24 1 -0.000004781 -0.000050221 -0.000016522 25 1 -0.000019788 -0.000084241 0.000041690 26 8 0.000040813 0.000095459 0.000051080 27 1 0.000037180 -0.000012519 -0.000009093 28 1 -0.000089172 -0.000135149 -0.000127159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387776 RMS 0.000081156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266381 RMS 0.000045325 Search for a local minimum. Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.36D-06 DEPred=-2.58D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 8.8996D-01 8.4505D-02 Trust test= 1.69D+00 RLast= 2.82D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00048 0.00170 0.00345 0.00424 0.00472 Eigenvalues --- 0.00481 0.00719 0.00937 0.01352 0.01668 Eigenvalues --- 0.01777 0.02068 0.02440 0.02480 0.02968 Eigenvalues --- 0.03577 0.04024 0.04512 0.04911 0.04973 Eigenvalues --- 0.05413 0.05546 0.05650 0.05853 0.05893 Eigenvalues --- 0.06249 0.06705 0.06843 0.07029 0.07239 Eigenvalues --- 0.07396 0.08004 0.08212 0.08476 0.09232 Eigenvalues --- 0.09547 0.09981 0.10961 0.11256 0.11340 Eigenvalues --- 0.11654 0.12631 0.12960 0.13392 0.15531 Eigenvalues --- 0.15952 0.16000 0.16012 0.16060 0.16162 Eigenvalues --- 0.16596 0.17346 0.17937 0.21313 0.28232 Eigenvalues --- 0.30248 0.32021 0.32968 0.33136 0.33189 Eigenvalues --- 0.33519 0.33722 0.33777 0.33830 0.33851 Eigenvalues --- 0.33908 0.33930 0.35019 0.36664 0.42177 Eigenvalues --- 0.45508 0.46463 0.48461 0.49954 0.50206 Eigenvalues --- 0.54711 0.54825 0.55203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.92727553D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08488 -0.29100 -2.00000 1.20611 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02775533 RMS(Int)= 0.00030348 Iteration 2 RMS(Cart)= 0.00042866 RMS(Int)= 0.00005087 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87899 -0.00006 -0.00015 -0.00033 -0.00049 2.87850 R2 2.62742 -0.00001 -0.00026 -0.00074 -0.00100 2.62642 R3 2.72970 0.00012 0.00067 0.00048 0.00120 2.73090 R4 2.86985 -0.00003 0.00001 0.00008 0.00009 2.86994 R5 2.67760 0.00015 -0.00011 -0.00063 -0.00074 2.67686 R6 5.12033 -0.00005 -0.01205 0.02405 0.01193 5.13226 R7 1.80770 0.00002 -0.00003 -0.00002 -0.00005 1.80765 R8 4.78854 -0.00008 -0.00695 0.01589 0.00897 4.79752 R9 2.06530 0.00000 -0.00001 0.00008 0.00007 2.06537 R10 2.06514 0.00000 -0.00004 0.00013 0.00010 2.06524 R11 2.05736 -0.00001 -0.00003 -0.00011 -0.00014 2.05722 R12 2.05810 0.00001 -0.00006 -0.00002 -0.00008 2.05802 R13 2.06035 0.00001 -0.00014 -0.00010 -0.00024 2.06011 R14 2.05829 0.00001 -0.00006 -0.00012 -0.00024 2.05805 R15 1.83992 0.00004 -0.00010 0.00008 -0.00002 1.83990 R16 3.46033 -0.00007 0.00100 -0.00393 -0.00294 3.45739 R17 2.67663 0.00000 -0.00024 -0.00087 -0.00105 2.67558 R18 3.36339 -0.00009 -0.00050 -0.00273 -0.00323 3.36017 R19 2.05673 0.00003 -0.00001 0.00002 0.00001 2.05674 R20 2.06222 0.00001 0.00007 0.00016 0.00023 2.06245 R21 2.06383 0.00004 0.00000 0.00014 0.00017 2.06400 R22 2.05666 0.00002 -0.00003 -0.00002 -0.00005 2.05660 R23 2.05656 0.00003 -0.00004 -0.00004 -0.00008 2.05648 R24 2.05920 0.00001 -0.00007 -0.00007 -0.00014 2.05906 R25 1.80918 -0.00000 -0.00002 -0.00005 -0.00007 1.80911 R26 1.84347 0.00002 -0.00003 0.00012 0.00009 1.84356 R27 3.39940 0.00001 0.00113 -0.00001 0.00113 3.40053 R28 1.80939 -0.00002 -0.00003 0.00002 -0.00001 1.80937 R29 1.84527 0.00007 0.00018 0.00024 0.00042 1.84570 A1 1.94103 0.00001 0.00047 0.00022 0.00072 1.94175 A2 1.90863 -0.00004 0.00030 -0.00059 -0.00036 1.90827 A3 1.96260 0.00006 -0.00001 0.00057 0.00057 1.96317 A4 1.83890 0.00001 -0.00033 -0.00021 -0.00053 1.83837 A5 1.87109 0.00000 0.00023 0.00062 0.00082 1.87191 A6 1.93761 -0.00004 -0.00069 -0.00063 -0.00128 1.93633 A7 1.49252 0.00003 0.00326 0.00239 0.00565 1.49817 A8 1.89611 -0.00002 0.00045 0.00037 0.00077 1.89688 A9 1.64019 0.00004 0.00597 0.00479 0.01071 1.65090 A10 1.99653 -0.00001 0.00143 0.01607 0.01763 2.01416 A11 0.86142 -0.00001 0.00011 -0.00572 -0.00572 0.85571 A12 2.64967 -0.00002 -0.00385 0.00265 -0.00137 2.64829 A13 1.95016 -0.00003 -0.00002 0.00026 0.00024 1.95040 A14 1.95038 -0.00003 0.00011 0.00016 0.00027 1.95065 A15 1.87328 0.00006 -0.00005 0.00029 0.00025 1.87353 A16 1.90278 0.00003 -0.00013 -0.00039 -0.00051 1.90226 A17 1.89590 -0.00001 0.00008 -0.00018 -0.00011 1.89579 A18 1.88949 -0.00001 0.00001 -0.00015 -0.00014 1.88936 A19 1.91371 0.00001 0.00005 0.00022 0.00037 1.91408 A20 1.91807 -0.00002 0.00031 -0.00065 -0.00033 1.91774 A21 1.94764 0.00006 -0.00015 0.00036 -0.00004 1.94759 A22 1.89928 0.00001 -0.00012 0.00025 0.00011 1.89939 A23 1.89341 -0.00003 0.00022 0.00010 0.00040 1.89381 A24 1.89088 -0.00004 -0.00031 -0.00027 -0.00050 1.89037 A25 2.50128 -0.00019 -0.00276 -0.02551 -0.02837 2.47291 A26 1.92481 0.00002 0.00025 0.00016 0.00040 1.92521 A27 2.05637 0.00001 0.00026 0.00061 0.00100 2.05737 A28 2.04809 -0.00008 -0.00087 0.00471 0.00387 2.05197 A29 1.93127 0.00003 -0.00077 0.00544 0.00475 1.93602 A30 1.85901 0.00001 0.00017 0.00043 0.00061 1.85962 A31 1.94318 -0.00000 -0.00001 -0.00004 -0.00002 1.94316 A32 1.95830 -0.00002 0.00043 0.00088 0.00125 1.95955 A33 1.89626 0.00000 -0.00015 -0.00013 -0.00028 1.89598 A34 1.89450 -0.00000 -0.00004 -0.00024 -0.00026 1.89424 A35 1.91044 0.00001 -0.00040 -0.00090 -0.00129 1.90914 A36 2.68182 -0.00027 -0.00283 -0.03359 -0.03634 2.64547 A37 1.89887 0.00001 0.00028 0.00032 0.00059 1.89947 A38 1.94874 0.00002 -0.00009 -0.00010 -0.00019 1.94855 A39 1.92147 -0.00003 -0.00009 -0.00009 -0.00018 1.92129 A40 1.88821 -0.00002 -0.00010 -0.00007 -0.00017 1.88804 A41 1.90025 0.00001 0.00010 0.00012 0.00021 1.90046 A42 1.90543 0.00000 -0.00008 -0.00018 -0.00026 1.90516 A43 2.03212 -0.00005 -0.00000 0.00552 0.00552 2.03764 A44 1.67106 -0.00005 -0.00002 0.00114 0.00113 1.67219 A45 1.85187 0.00003 0.00000 0.00034 0.00035 1.85222 A46 2.82382 0.00005 -0.00032 -0.00207 -0.00237 2.82144 A47 2.00394 0.00002 0.00132 -0.00308 -0.00176 2.00218 A48 1.68246 -0.00003 -0.00100 -0.00273 -0.00371 1.67875 A49 1.84954 0.00001 -0.00006 -0.00046 -0.00053 1.84901 A50 3.19039 -0.00003 -0.00110 -0.00210 -0.00320 3.18719 A51 3.11393 -0.00004 -0.00070 -0.00401 -0.00469 3.10924 A52 3.25831 -0.00000 0.00101 0.00233 0.00336 3.26167 A53 3.01967 0.00006 0.00230 0.00424 0.00656 3.02623 D1 -1.08285 -0.00002 -0.00339 -0.00471 -0.00812 -1.09097 D2 1.00409 -0.00001 -0.00332 -0.00467 -0.00796 0.99612 D3 3.10208 -0.00003 -0.00360 -0.00521 -0.00884 3.09324 D4 -3.10649 -0.00001 -0.00345 -0.00422 -0.00768 -3.11417 D5 -1.01956 0.00000 -0.00337 -0.00418 -0.00752 -1.02708 D6 1.07843 -0.00002 -0.00365 -0.00473 -0.00840 1.07003 D7 1.01580 0.00003 -0.00277 -0.00337 -0.00616 1.00964 D8 3.10273 0.00004 -0.00270 -0.00333 -0.00600 3.09673 D9 -1.08246 0.00002 -0.00298 -0.00388 -0.00688 -1.08935 D10 -0.76785 0.00009 0.00167 0.00293 0.00461 -0.76323 D11 1.29829 0.00004 0.00208 0.00222 0.00425 1.30254 D12 -2.91979 0.00001 0.00123 0.00168 0.00290 -2.91689 D13 -1.31505 0.00003 0.00374 0.00255 0.00632 -1.30873 D14 1.06233 -0.00002 0.00214 0.01885 0.02098 1.08331 D15 2.88039 0.00004 0.00321 0.00271 0.00595 2.88635 D16 -1.02542 -0.00001 0.00161 0.01901 0.02061 -1.00480 D17 0.86049 0.00005 0.00346 0.00242 0.00590 0.86639 D18 -3.04532 0.00000 0.00186 0.01872 0.02057 -3.02476 D19 -1.12068 -0.00003 -0.00108 -0.00300 -0.00412 -1.12480 D20 0.96206 -0.00003 -0.00108 -0.00294 -0.00405 0.95800 D21 3.08144 -0.00003 -0.00131 -0.00329 -0.00463 3.07681 D22 1.01791 0.00002 -0.00034 -0.00195 -0.00229 1.01563 D23 3.10065 0.00002 -0.00034 -0.00188 -0.00222 3.09843 D24 -1.06315 0.00002 -0.00057 -0.00224 -0.00281 -1.06595 D25 3.01780 0.00001 -0.00096 -0.00218 -0.00311 3.01469 D26 -1.18265 0.00001 -0.00096 -0.00212 -0.00305 -1.18569 D27 0.93674 0.00001 -0.00119 -0.00247 -0.00363 0.93311 D28 -3.09748 -0.00002 -0.00490 -0.01126 -0.01625 -3.11373 D29 -0.96005 -0.00003 -0.00500 -0.01146 -0.01655 -0.97660 D30 1.10898 -0.00002 -0.00495 -0.01136 -0.01641 1.09258 D31 -1.10343 -0.00002 -0.00228 0.00656 0.00437 -1.09906 D32 1.03400 -0.00003 -0.00238 0.00636 0.00407 1.03807 D33 3.10303 -0.00003 -0.00233 0.00645 0.00421 3.10724 D34 2.33624 -0.00001 -0.00455 -0.00504 -0.00959 2.32666 D35 -1.80951 -0.00002 -0.00465 -0.00524 -0.00989 -1.81940 D36 0.25952 -0.00001 -0.00460 -0.00515 -0.00975 0.24978 D37 -0.17904 0.00004 0.00182 0.01550 0.01737 -0.16167 D38 -2.07181 0.00005 -0.00022 0.01290 0.01255 -2.05926 D39 1.55143 0.00007 0.00693 0.02104 0.02796 1.57940 D40 -0.46112 -0.00005 0.00055 -0.00482 -0.00436 -0.46548 D41 -1.86821 -0.00005 0.00144 -0.00257 -0.00115 -1.86937 D42 -2.97267 -0.00004 -0.01043 -0.02884 -0.03908 -3.01175 D43 -1.77403 0.00003 -0.00352 -0.00205 -0.00547 -1.77950 D44 2.39901 -0.00000 -0.00363 -0.00262 -0.00617 2.39284 D45 0.33986 0.00002 -0.00344 -0.00282 -0.00624 0.33362 D46 1.15280 -0.00001 -0.00412 -0.01624 -0.02037 1.13243 D47 -0.79027 0.00000 -0.00379 -0.01819 -0.02197 -0.81224 D48 2.97339 -0.00006 -0.00064 -0.00210 -0.00275 2.97064 D49 -1.24535 -0.00005 -0.00071 -0.00201 -0.00273 -1.24808 D50 0.90270 -0.00005 -0.00093 -0.00257 -0.00352 0.89918 D51 0.54843 0.00003 0.00099 -0.01725 -0.01627 0.53216 D52 2.61288 0.00004 0.00091 -0.01716 -0.01625 2.59663 D53 -1.52225 0.00004 0.00069 -0.01772 -0.01704 -1.53930 D54 0.35584 0.00002 -0.00257 -0.02521 -0.02776 0.32809 D55 2.40882 0.00005 -0.00119 -0.02895 -0.03011 2.37870 D56 2.76670 -0.00004 -0.00350 -0.01321 -0.01675 2.74995 D57 -1.46352 -0.00001 -0.00211 -0.01696 -0.01911 -1.48262 D58 1.36930 -0.00002 -0.00393 -0.00762 -0.01156 1.35775 D59 -0.68033 -0.00002 -0.00437 -0.00851 -0.01288 -0.69321 D60 -2.74750 -0.00003 -0.00393 -0.00770 -0.01166 -2.75915 D61 -0.03004 -0.00003 0.00448 0.00127 0.00574 -0.02430 D62 -2.11832 0.00004 0.00448 -0.00522 -0.00075 -2.11907 D63 -1.85176 0.00000 -0.00217 0.01541 0.01323 -1.83853 D64 0.08398 -0.00000 -0.00237 0.01250 0.01012 0.09410 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.120352 0.001800 NO RMS Displacement 0.027877 0.001200 NO Predicted change in Energy=-9.267100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083012 -0.880624 -0.237303 2 8 0 3.380443 -0.608455 -0.590937 3 6 0 3.032539 0.759964 -0.477110 4 1 0 3.890443 1.373467 -0.190501 5 1 0 2.611443 1.149742 -1.407233 6 1 0 2.274018 0.838459 0.299811 7 6 0 -0.163140 -0.487068 -1.385866 8 1 0 -0.632509 -0.741479 -2.335084 9 1 0 0.021603 0.587050 -1.361467 10 1 0 0.795385 -1.000560 -1.325578 11 8 0 -2.279738 -0.175543 -0.285978 12 1 0 -2.111169 0.763038 -0.482475 13 1 0 4.025012 -0.703519 -1.291303 14 8 0 -0.469795 -0.506410 1.016622 15 6 0 0.604256 -1.297883 1.490580 16 1 0 1.035184 -0.762334 2.334414 17 1 0 0.256482 -2.272635 1.837088 18 1 0 1.380521 -1.437504 0.735025 19 6 0 -1.430337 -2.359010 -0.251876 20 1 0 -2.003038 -2.576465 -1.151397 21 1 0 -0.537425 -2.981044 -0.259268 22 1 0 -2.033871 -2.610147 0.619858 23 8 0 -1.865026 2.569738 -0.632725 24 1 0 -1.468527 2.884468 -1.445272 25 1 0 -1.170430 2.631835 0.049487 26 8 0 0.000511 2.184376 1.340541 27 1 0 -0.255164 2.452605 2.223404 28 1 0 -0.157170 1.221493 1.296509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.485707 0.000000 3 C 4.436981 1.416533 0.000000 4 H 5.460620 2.085298 1.092945 0.000000 5 H 4.374943 2.085416 1.092876 1.779419 0.000000 6 H 3.809644 2.027602 1.088633 1.771855 1.767697 7 C 1.523236 3.633680 3.548703 4.617578 3.221478 8 H 2.150117 4.377617 4.374812 5.434090 3.867926 9 H 2.153599 3.647568 3.142884 4.117953 2.650658 10 H 2.174191 2.715873 2.970556 4.062486 2.815765 11 O 1.389841 5.684897 5.397406 6.362364 5.190110 12 H 1.954185 5.661322 5.143712 6.039638 4.827814 13 H 5.218639 0.956566 1.946714 2.354516 2.333708 14 O 1.445129 4.173607 4.012641 4.899262 4.255813 15 C 2.450828 3.537688 3.742071 4.556443 4.291502 16 H 3.333837 3.752545 3.769813 4.369136 4.487822 17 H 2.834615 4.292311 4.717909 5.532708 5.271065 18 H 2.706388 2.538737 3.004547 3.880447 3.577469 19 C 1.518708 5.130595 5.449403 6.499681 5.475599 20 H 2.134923 5.759258 6.078114 7.159498 5.936625 21 H 2.170233 4.592262 5.175639 6.210677 5.319454 22 H 2.151769 5.898101 6.183001 7.184940 6.310690 23 O 3.559902 6.133319 5.223566 5.895087 4.759730 24 H 3.972874 6.036797 5.070548 5.707551 4.433608 25 H 3.525231 5.623173 4.631000 5.220491 4.315229 26 O 3.613563 4.791080 3.811299 4.258313 3.929083 27 H 4.225023 5.523427 4.578952 4.917066 4.805873 28 H 2.762002 4.407478 3.678719 4.314796 3.870476 6 7 8 9 10 6 H 0.000000 7 C 3.246270 0.000000 8 H 4.229276 1.089058 0.000000 9 H 2.810057 1.090163 1.772225 0.000000 10 H 2.865351 1.089073 1.767798 1.766503 0.000000 11 O 4.701919 2.405574 2.689327 2.652244 3.349299 12 H 4.455056 2.484692 2.807519 2.313508 3.502736 13 H 2.824061 4.194808 4.773198 4.206872 3.243439 14 O 3.138631 2.422057 3.363877 2.663163 2.707539 15 C 2.961417 3.085491 4.058925 3.467943 2.838252 16 H 2.869993 3.918192 4.958412 4.062969 3.675568 17 H 4.014048 3.708337 4.532303 4.296944 3.451239 18 H 2.483497 2.790053 3.736618 3.215704 2.186182 19 C 4.924471 2.529009 2.755484 3.466784 2.819940 20 H 5.662236 2.793883 2.578108 3.761799 3.216363 21 H 4.775498 2.762106 3.055112 3.776063 2.614520 22 H 5.527497 3.468433 3.766619 4.286338 3.792121 23 O 4.582427 3.578785 3.921898 2.832223 4.506092 24 H 4.608483 3.615912 3.825988 2.739643 4.498119 25 H 3.891411 3.578048 4.165908 2.755519 4.353106 26 O 2.839620 3.820561 4.740418 3.138908 4.228928 27 H 3.564048 4.655854 5.578922 4.050703 5.061944 28 H 2.655333 3.180306 4.155439 2.738487 3.566542 11 12 13 14 15 11 O 0.000000 12 H 0.973633 0.000000 13 H 6.406193 6.360638 0.000000 14 O 2.254359 2.559864 5.056546 0.000000 15 C 3.568364 3.938766 4.449012 1.415857 0.000000 16 H 4.266085 4.490118 4.699825 2.016688 1.088379 17 H 3.916327 4.494604 5.143031 2.078507 1.091401 18 H 4.004059 4.303091 3.411461 2.090431 1.092220 19 C 2.343112 3.203732 5.794988 2.442101 2.881269 20 H 2.567087 3.407555 6.313865 3.366938 3.925913 21 H 3.302605 4.067511 5.202696 2.785010 2.682989 22 H 2.609269 3.549577 6.633086 2.651314 3.072443 23 O 2.797998 1.829570 6.770560 3.758951 5.056112 24 H 3.371305 2.416699 6.563256 4.307720 5.514319 25 H 3.037182 2.158790 6.317826 3.357800 4.546311 26 O 3.662556 3.130940 5.609202 2.750717 3.537393 27 H 4.159694 3.690687 6.374495 3.202837 3.916861 28 H 2.993538 2.681991 5.281390 1.778123 2.639070 16 17 18 19 20 16 H 0.000000 17 H 1.770514 0.000000 18 H 1.770073 1.781980 0.000000 19 C 3.913702 2.686371 3.118344 0.000000 20 H 4.967166 3.758828 4.037858 1.088307 0.000000 21 H 3.758052 2.350923 2.655118 1.088243 1.762839 22 H 3.971551 2.615584 3.611984 1.089607 1.771843 23 O 5.321451 5.835183 5.335008 4.962516 5.174116 24 H 5.818399 6.351792 5.616958 5.377706 5.494894 25 H 4.648226 5.411601 4.851478 5.006686 5.409413 26 O 3.277412 4.491885 3.922893 5.022497 5.734943 27 H 3.466000 4.768535 4.474784 5.537119 6.303641 28 H 2.536636 3.559813 3.122503 4.103469 4.880979 21 22 23 24 25 21 H 0.000000 22 H 1.774761 0.000000 23 O 5.719544 5.331856 0.000000 24 H 6.056219 5.897048 0.957339 0.000000 25 H 5.656893 5.343148 0.975568 1.544989 0.000000 26 O 5.434181 5.257903 2.742720 3.226292 1.799484 27 H 5.980625 5.600591 3.280678 3.888179 2.365533 28 H 4.497372 4.319876 2.908003 3.464464 2.137948 26 27 28 26 O 0.000000 27 H 0.957478 0.000000 28 H 0.976701 1.544142 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017946 -0.989515 -0.228106 2 8 0 3.412751 -0.344900 -0.501896 3 6 0 2.946791 0.991281 -0.438120 4 1 0 3.742536 1.684566 -0.154084 5 1 0 2.514870 1.315595 -1.388194 6 1 0 2.167139 1.027243 0.320808 7 6 0 -0.109570 -0.552535 -1.370099 8 1 0 -0.534133 -0.874456 -2.319920 9 1 0 -0.017826 0.533745 -1.375898 10 1 0 0.887717 -0.979626 -1.274746 11 8 0 -2.269125 -0.391783 -0.322595 12 1 0 -2.176974 0.551574 -0.545187 13 1 0 4.078597 -0.404896 -1.186051 14 8 0 -0.467148 -0.526865 1.025280 15 6 0 0.659694 -1.208562 1.545054 16 1 0 1.024315 -0.613106 2.379950 17 1 0 0.388769 -2.198907 1.915153 18 1 0 1.461763 -1.303236 0.809754 19 6 0 -1.237330 -2.492083 -0.202968 20 1 0 -1.769091 -2.784618 -1.106331 21 1 0 -0.294616 -3.034920 -0.173125 22 1 0 -1.836571 -2.768233 0.664150 23 8 0 -2.082726 2.367494 -0.747374 24 1 0 -1.696467 2.690915 -1.561439 25 1 0 -1.411415 2.509354 -0.053868 26 8 0 -0.235728 2.202835 1.273517 27 1 0 -0.533073 2.474159 2.142271 28 1 0 -0.309575 1.229075 1.256727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0075973 0.7312826 0.5600766 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.1028276998 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.0833273369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999892 -0.002861 -0.000491 0.014384 Ang= -1.68 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12277587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2003. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1991 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2008 304. Error on total polarization charges = 0.01376 SCF Done: E(RwB97XD) = -577.601070222 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206890 -0.000076265 -0.000055579 2 8 0.000008296 -0.000307146 0.000059793 3 6 -0.000094131 0.000304645 0.000022855 4 1 0.000015222 -0.000035410 0.000058243 5 1 0.000034622 -0.000022051 -0.000037345 6 1 -0.000014742 0.000016297 -0.000008845 7 6 -0.000040485 0.000053406 0.000019490 8 1 -0.000016516 -0.000010523 -0.000040589 9 1 0.000012325 0.000053209 0.000032341 10 1 0.000068080 -0.000123158 -0.000013449 11 8 -0.000237424 0.000009866 0.000055049 12 1 0.000110107 0.000078993 -0.000087616 13 1 -0.000006389 0.000057908 -0.000075257 14 8 -0.000222001 0.000221972 0.000106082 15 6 0.000308636 -0.000333276 0.000101882 16 1 0.000018566 0.000050538 0.000007728 17 1 -0.000066632 0.000022512 0.000010665 18 1 -0.000074204 0.000074658 -0.000159331 19 6 0.000069653 0.000082508 0.000055665 20 1 -0.000013429 0.000010687 -0.000044607 21 1 0.000068178 -0.000039989 0.000009421 22 1 -0.000036714 -0.000004240 0.000034418 23 8 -0.000028875 0.000141830 0.000069491 24 1 0.000020464 -0.000045169 -0.000042047 25 1 -0.000060702 -0.000123672 -0.000020247 26 8 -0.000041405 -0.000039051 0.000000818 27 1 0.000042776 0.000018967 0.000010909 28 1 -0.000030168 -0.000038046 -0.000069938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333276 RMS 0.000100299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268767 RMS 0.000052053 Search for a local minimum. Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.11D-05 DEPred=-9.27D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.8996D-01 3.5466D-01 Trust test= 1.19D+00 RLast= 1.18D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00074 0.00157 0.00318 0.00436 0.00476 Eigenvalues --- 0.00481 0.00728 0.00919 0.01267 0.01605 Eigenvalues --- 0.01742 0.01853 0.02238 0.02491 0.03001 Eigenvalues --- 0.03521 0.03969 0.04557 0.04933 0.04956 Eigenvalues --- 0.05412 0.05479 0.05611 0.05824 0.05885 Eigenvalues --- 0.06249 0.06705 0.06849 0.07042 0.07171 Eigenvalues --- 0.07444 0.08003 0.08213 0.08431 0.09217 Eigenvalues --- 0.09629 0.09984 0.11079 0.11185 0.11358 Eigenvalues --- 0.11660 0.12634 0.12880 0.13439 0.15597 Eigenvalues --- 0.15966 0.16002 0.16012 0.16040 0.16238 Eigenvalues --- 0.16589 0.17253 0.18116 0.21284 0.28216 Eigenvalues --- 0.30254 0.32018 0.32953 0.33137 0.33189 Eigenvalues --- 0.33531 0.33725 0.33780 0.33828 0.33851 Eigenvalues --- 0.33910 0.33927 0.35032 0.36623 0.42687 Eigenvalues --- 0.45353 0.47325 0.48429 0.49948 0.50182 Eigenvalues --- 0.54735 0.54824 0.55214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.90974060D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00163 0.38871 -0.55216 -0.24339 0.40521 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00493375 RMS(Int)= 0.00003826 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00003562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87850 -0.00001 -0.00004 -0.00003 -0.00000 2.87849 R2 2.62642 0.00019 -0.00008 0.00014 0.00007 2.62649 R3 2.73090 -0.00001 0.00046 -0.00001 0.00046 2.73136 R4 2.86994 -0.00007 -0.00004 -0.00013 -0.00017 2.86977 R5 2.67686 0.00027 0.00019 0.00029 0.00048 2.67734 R6 5.13226 -0.00006 -0.01737 0.00004 -0.01728 5.11498 R7 1.80765 0.00004 0.00000 0.00004 0.00004 1.80769 R8 4.79752 -0.00002 -0.01270 -0.00097 -0.01373 4.78378 R9 2.06537 0.00001 -0.00002 0.00001 -0.00001 2.06536 R10 2.06524 0.00001 -0.00004 0.00002 -0.00002 2.06521 R11 2.05722 0.00001 0.00002 -0.00004 -0.00003 2.05719 R12 2.05802 0.00004 -0.00000 0.00007 0.00007 2.05809 R13 2.06011 0.00005 -0.00004 0.00011 0.00008 2.06019 R14 2.05805 0.00006 0.00004 0.00010 0.00018 2.05823 R15 1.83990 0.00008 0.00008 0.00018 0.00025 1.84015 R16 3.45739 -0.00003 -0.00086 -0.00106 -0.00192 3.45547 R17 2.67558 0.00025 0.00017 0.00032 0.00047 2.67606 R18 3.36017 -0.00008 -0.00130 -0.00137 -0.00266 3.35750 R19 2.05674 0.00004 0.00002 0.00005 0.00007 2.05681 R20 2.06245 0.00000 -0.00000 -0.00002 -0.00003 2.06242 R21 2.06400 0.00002 -0.00004 0.00006 -0.00004 2.06396 R22 2.05660 0.00004 0.00001 0.00008 0.00009 2.05669 R23 2.05648 0.00008 0.00002 0.00011 0.00012 2.05660 R24 2.05906 0.00005 -0.00001 0.00008 0.00007 2.05913 R25 1.80911 0.00003 0.00001 0.00004 0.00005 1.80916 R26 1.84356 -0.00005 0.00004 0.00001 0.00003 1.84358 R27 3.40053 0.00002 -0.00069 -0.00027 -0.00097 3.39956 R28 1.80937 0.00000 -0.00002 0.00001 -0.00002 1.80935 R29 1.84570 -0.00003 0.00018 0.00002 0.00020 1.84590 A1 1.94175 -0.00003 0.00029 -0.00018 0.00009 1.94183 A2 1.90827 0.00003 0.00014 -0.00005 0.00011 1.90838 A3 1.96317 0.00002 0.00000 0.00001 0.00003 1.96320 A4 1.83837 0.00001 -0.00016 0.00016 0.00004 1.83841 A5 1.87191 0.00002 0.00012 0.00021 0.00033 1.87224 A6 1.93633 -0.00006 -0.00041 -0.00015 -0.00060 1.93572 A7 1.49817 0.00008 0.00201 0.00129 0.00329 1.50146 A8 1.89688 -0.00005 0.00008 -0.00041 -0.00028 1.89660 A9 1.65090 0.00004 0.00256 0.00075 0.00334 1.65425 A10 2.01416 -0.00002 -0.00401 0.00081 -0.00315 2.01101 A11 0.85571 -0.00000 0.00186 -0.00020 0.00165 0.85736 A12 2.64829 0.00001 -0.00320 0.00036 -0.00285 2.64544 A13 1.95040 -0.00006 -0.00016 -0.00022 -0.00038 1.95002 A14 1.95065 -0.00005 -0.00008 -0.00013 -0.00020 1.95045 A15 1.87353 0.00004 0.00002 0.00024 0.00026 1.87379 A16 1.90226 0.00005 0.00009 0.00011 0.00020 1.90246 A17 1.89579 -0.00000 0.00012 -0.00012 0.00000 1.89579 A18 1.88936 0.00002 0.00002 0.00013 0.00014 1.88950 A19 1.91408 0.00003 -0.00003 0.00005 -0.00003 1.91406 A20 1.91774 -0.00005 0.00012 -0.00022 -0.00010 1.91764 A21 1.94759 0.00001 0.00000 0.00002 0.00013 1.94773 A22 1.89939 0.00001 -0.00009 0.00015 0.00007 1.89946 A23 1.89381 -0.00004 0.00012 -0.00010 -0.00000 1.89381 A24 1.89037 0.00003 -0.00014 0.00011 -0.00008 1.89030 A25 2.47291 -0.00002 0.00521 -0.00201 0.00322 2.47613 A26 1.92521 -0.00004 0.00021 -0.00036 -0.00008 1.92513 A27 2.05737 -0.00010 -0.00018 -0.00078 -0.00092 2.05645 A28 2.05197 -0.00006 -0.00287 -0.00048 -0.00321 2.04875 A29 1.93602 0.00013 -0.00213 0.00098 -0.00106 1.93495 A30 1.85962 -0.00000 -0.00001 0.00001 0.00002 1.85964 A31 1.94316 -0.00007 -0.00008 -0.00035 -0.00039 1.94277 A32 1.95955 -0.00002 -0.00011 -0.00025 -0.00047 1.95909 A33 1.89598 0.00002 -0.00000 0.00019 0.00019 1.89616 A34 1.89424 -0.00001 0.00008 0.00018 0.00031 1.89454 A35 1.90914 0.00008 0.00013 0.00024 0.00038 1.90952 A36 2.64547 -0.00009 0.00721 -0.00271 0.00450 2.64997 A37 1.89947 -0.00003 0.00010 -0.00005 0.00005 1.89952 A38 1.94855 -0.00000 -0.00004 -0.00004 -0.00008 1.94847 A39 1.92129 -0.00000 -0.00006 -0.00002 -0.00008 1.92121 A40 1.88804 0.00002 -0.00004 0.00004 0.00000 1.88805 A41 1.90046 0.00001 0.00004 0.00001 0.00005 1.90052 A42 1.90516 0.00001 -0.00001 0.00006 0.00006 1.90522 A43 2.03764 -0.00005 -0.00204 -0.00009 -0.00212 2.03551 A44 1.67219 -0.00011 -0.00018 -0.00019 -0.00033 1.67185 A45 1.85222 0.00002 -0.00003 -0.00015 -0.00016 1.85206 A46 2.82144 0.00009 0.00059 0.00021 0.00083 2.82227 A47 2.00218 0.00001 0.00187 0.00005 0.00188 2.00406 A48 1.67875 0.00004 -0.00017 0.00004 -0.00007 1.67868 A49 1.84901 0.00002 0.00011 0.00021 0.00033 1.84934 A50 3.18719 0.00005 -0.00064 0.00109 0.00051 3.18770 A51 3.10924 -0.00002 -0.00033 -0.00118 -0.00153 3.10771 A52 3.26167 0.00003 -0.00001 0.00136 0.00132 3.26299 A53 3.02623 0.00001 0.00046 -0.00008 0.00045 3.02669 D1 -1.09097 0.00002 -0.00098 0.00204 0.00109 -1.08988 D2 0.99612 0.00002 -0.00102 0.00212 0.00110 0.99722 D3 3.09324 0.00004 -0.00112 0.00212 0.00102 3.09426 D4 -3.11417 -0.00000 -0.00104 0.00198 0.00092 -3.11325 D5 -1.02708 0.00000 -0.00108 0.00205 0.00093 -1.02615 D6 1.07003 0.00002 -0.00117 0.00206 0.00085 1.07088 D7 1.00964 0.00004 -0.00061 0.00220 0.00159 1.01123 D8 3.09673 0.00004 -0.00066 0.00228 0.00160 3.09833 D9 -1.08935 0.00006 -0.00075 0.00228 0.00152 -1.08782 D10 -0.76323 0.00002 0.00096 0.00084 0.00180 -0.76143 D11 1.30254 0.00005 0.00119 0.00078 0.00201 1.30455 D12 -2.91689 0.00000 0.00070 0.00079 0.00149 -2.91540 D13 -1.30873 -0.00003 0.00205 -0.00036 0.00167 -1.30706 D14 1.08331 -0.00001 -0.00529 -0.00034 -0.00567 1.07764 D15 2.88635 -0.00002 0.00172 -0.00022 0.00149 2.88783 D16 -1.00480 0.00000 -0.00562 -0.00020 -0.00585 -1.01065 D17 0.86639 -0.00003 0.00187 -0.00049 0.00138 0.86777 D18 -3.02476 -0.00001 -0.00547 -0.00046 -0.00596 -3.03072 D19 -1.12480 0.00001 -0.00023 0.00076 0.00055 -1.12425 D20 0.95800 0.00001 -0.00023 0.00076 0.00054 0.95854 D21 3.07681 0.00002 -0.00031 0.00080 0.00050 3.07731 D22 1.01563 0.00000 0.00022 0.00070 0.00090 1.01653 D23 3.09843 0.00000 0.00022 0.00069 0.00089 3.09932 D24 -1.06595 0.00001 0.00014 0.00073 0.00086 -1.06509 D25 3.01469 0.00000 -0.00011 0.00093 0.00083 3.01552 D26 -1.18569 0.00000 -0.00011 0.00093 0.00082 -1.18488 D27 0.93311 0.00001 -0.00019 0.00096 0.00078 0.93389 D28 -3.11373 -0.00002 -0.00074 -0.00202 -0.00278 -3.11651 D29 -0.97660 -0.00003 -0.00080 -0.00213 -0.00295 -0.97955 D30 1.09258 -0.00001 -0.00081 -0.00190 -0.00273 1.08985 D31 -1.09906 -0.00002 -0.00430 -0.00076 -0.00502 -1.10408 D32 1.03807 -0.00003 -0.00436 -0.00086 -0.00518 1.03289 D33 3.10724 -0.00001 -0.00437 -0.00063 -0.00496 3.10228 D34 2.32666 -0.00003 -0.00253 -0.00192 -0.00447 2.32219 D35 -1.81940 -0.00004 -0.00259 -0.00202 -0.00464 -1.82404 D36 0.24978 -0.00002 -0.00260 -0.00179 -0.00442 0.24536 D37 -0.16167 0.00004 -0.00306 -0.00072 -0.00378 -0.16545 D38 -2.05926 0.00006 -0.00378 -0.00094 -0.00477 -2.06403 D39 1.57940 0.00003 -0.00180 -0.00081 -0.00260 1.57680 D40 -0.46548 -0.00000 0.00116 -0.00176 -0.00066 -0.46614 D41 -1.86937 -0.00007 0.00035 -0.00277 -0.00247 -1.87184 D42 -3.01175 0.00000 0.00090 -0.00390 -0.00290 -3.01465 D43 -1.77950 0.00006 -0.00108 0.00068 -0.00045 -1.77995 D44 2.39284 0.00004 -0.00113 0.00067 -0.00050 2.39234 D45 0.33362 0.00003 -0.00102 0.00049 -0.00054 0.33308 D46 1.13243 -0.00002 0.00298 0.00097 0.00394 1.13637 D47 -0.81224 0.00003 0.00378 0.00115 0.00488 -0.80736 D48 2.97064 -0.00003 -0.00005 -0.00168 -0.00175 2.96889 D49 -1.24808 -0.00004 -0.00010 -0.00163 -0.00173 -1.24981 D50 0.89918 -0.00000 -0.00008 -0.00177 -0.00187 0.89731 D51 0.53216 0.00002 0.00723 -0.00117 0.00602 0.53818 D52 2.59663 0.00001 0.00718 -0.00112 0.00604 2.60267 D53 -1.53930 0.00005 0.00720 -0.00126 0.00590 -1.53340 D54 0.32809 0.00002 0.00749 0.00154 0.00912 0.33720 D55 2.37870 0.00006 0.00974 0.00191 0.01173 2.39044 D56 2.74995 -0.00006 0.00165 0.00052 0.00213 2.75208 D57 -1.48262 -0.00002 0.00390 0.00089 0.00475 -1.47787 D58 1.35775 0.00002 0.00074 0.00295 0.00367 1.36142 D59 -0.69321 0.00005 0.00076 0.00297 0.00373 -0.68949 D60 -2.75915 -0.00002 0.00065 0.00250 0.00311 -2.75604 D61 -0.02430 -0.00005 0.00278 -0.00003 0.00277 -0.02153 D62 -2.11907 0.00005 0.00505 0.00019 0.00524 -2.11383 D63 -1.83853 -0.00003 -0.00753 -0.00259 -0.01011 -1.84864 D64 0.09410 0.00002 -0.00693 -0.00232 -0.00922 0.08488 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.020109 0.001800 NO RMS Displacement 0.004935 0.001200 NO Predicted change in Energy=-1.667166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083255 -0.880077 -0.236637 2 8 0 3.373895 -0.611947 -0.589691 3 6 0 3.034316 0.758873 -0.476442 4 1 0 3.895535 1.366498 -0.187274 5 1 0 2.618480 1.151396 -1.407763 6 1 0 2.274189 0.842278 0.298376 7 6 0 -0.162285 -0.483313 -1.383211 8 1 0 -0.630238 -0.736236 -2.333567 9 1 0 0.021371 0.590973 -1.356281 10 1 0 0.796796 -0.995957 -1.322824 11 8 0 -2.281209 -0.177069 -0.286109 12 1 0 -2.114064 0.761892 -0.482662 13 1 0 4.016443 -0.711252 -1.291354 14 8 0 -0.472577 -0.506730 1.019065 15 6 0 0.603442 -1.296854 1.491554 16 1 0 1.033579 -0.761697 2.336087 17 1 0 0.257387 -2.272729 1.836578 18 1 0 1.379401 -1.433558 0.735180 19 6 0 -1.427405 -2.359091 -0.253357 20 1 0 -1.997674 -2.576973 -1.154376 21 1 0 -0.533066 -2.979200 -0.259352 22 1 0 -2.032321 -2.612252 0.616877 23 8 0 -1.871664 2.568270 -0.630504 24 1 0 -1.477831 2.883144 -1.444320 25 1 0 -1.174616 2.629996 0.049258 26 8 0 0.002964 2.182906 1.333666 27 1 0 -0.244523 2.454030 2.217967 28 1 0 -0.157581 1.220235 1.293082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.479144 0.000000 3 C 4.438249 1.416787 0.000000 4 H 5.462407 2.085256 1.092943 0.000000 5 H 4.381924 2.085490 1.092864 1.779531 0.000000 6 H 3.811192 2.028001 1.088619 1.771842 1.767766 7 C 1.523233 3.626401 3.547325 4.617138 3.225760 8 H 2.150123 4.369168 4.371867 5.432374 3.869681 9 H 2.153553 3.643363 3.143270 4.120336 2.657386 10 H 2.174356 2.706730 2.966865 4.058676 2.817245 11 O 1.389879 5.679920 5.400650 6.367459 5.199027 12 H 1.954267 5.658320 5.148384 6.047154 4.837819 13 H 5.210360 0.956587 1.946773 2.355983 2.331804 14 O 1.445373 4.170673 4.017037 4.903533 4.265384 15 C 2.450571 3.532151 3.742749 4.555193 4.296550 16 H 3.333753 3.749625 3.771658 4.368908 4.493133 17 H 2.834611 4.284577 4.717203 5.529563 5.274953 18 H 2.704708 2.531469 3.002253 3.875843 3.579037 19 C 1.518618 5.120363 5.447790 6.497543 5.479539 20 H 2.134915 5.747517 6.075227 7.156546 5.939176 21 H 2.170147 4.580104 5.171705 6.205061 5.320987 22 H 2.151659 5.889329 6.183093 7.184468 6.316181 23 O 3.559188 6.134438 5.231280 5.907731 4.772112 24 H 3.971905 6.040306 5.080235 5.723062 4.447477 25 H 3.522882 5.622046 4.636007 5.230564 4.323973 26 O 3.609375 4.782644 3.807027 4.258156 3.926878 27 H 4.224314 5.511453 4.569921 4.909989 4.799954 28 H 2.758301 4.401483 3.678624 4.317476 3.873734 6 7 8 9 10 6 H 0.000000 7 C 3.243660 0.000000 8 H 4.225462 1.089095 0.000000 9 H 2.806463 1.090204 1.772333 0.000000 10 H 2.861833 1.089167 1.767903 1.766564 0.000000 11 O 4.704503 2.405672 2.688951 2.652740 3.349548 12 H 4.457942 2.484143 2.805704 2.313548 3.502715 13 H 2.824207 4.185948 4.762192 4.202452 3.232364 14 O 3.143874 2.422345 3.364174 2.662931 2.708337 15 C 2.964955 3.084228 4.058055 3.465958 2.837014 16 H 2.874738 3.916729 4.957278 4.060525 3.674041 17 H 4.017067 3.707448 4.531975 4.295444 3.450062 18 H 2.484124 2.786995 3.733914 3.212037 2.183187 19 C 4.924934 2.528961 2.756158 3.466738 2.819390 20 H 5.661323 2.793641 2.578504 3.762072 3.215128 21 H 4.774457 2.762243 3.056582 3.775816 2.613954 22 H 5.530031 3.468395 3.767013 4.286216 3.791932 23 O 4.585844 3.577807 3.919352 2.831967 4.505962 24 H 4.613001 3.614890 3.822183 2.740330 4.498457 25 H 3.892589 3.573440 4.160014 2.750189 4.349322 26 O 2.833297 3.810177 4.729792 3.125765 4.218089 27 H 3.553377 4.647928 5.571628 4.039423 5.052124 28 H 2.654392 3.172481 4.147742 2.728941 3.558835 11 12 13 14 15 11 O 0.000000 12 H 0.973765 0.000000 13 H 6.399710 6.356670 0.000000 14 O 2.254619 2.561067 5.052837 0.000000 15 C 3.568644 3.939645 4.442531 1.416108 0.000000 16 H 4.266793 4.491584 4.696632 2.016944 1.088415 17 H 3.916895 4.495729 5.133485 2.078443 1.091387 18 H 4.002732 4.302027 3.403315 2.090317 1.092201 19 C 2.343347 3.203845 5.781720 2.441720 2.880521 20 H 2.567843 3.407752 6.298355 3.366849 3.924979 21 H 3.302825 4.067578 5.187161 2.784082 2.680972 22 H 2.609108 3.549721 6.621381 2.650995 3.072877 23 O 2.797002 1.828555 6.772133 3.759540 5.056527 24 H 3.369240 2.414392 6.567353 4.309298 5.515745 25 H 3.035891 2.157617 6.317299 3.357444 4.545532 26 O 3.662049 3.130516 5.601330 2.749410 3.534718 27 H 4.164274 3.694849 6.363189 3.202418 3.913548 28 H 2.992674 2.681635 5.275645 1.776715 2.637098 16 17 18 19 20 16 H 0.000000 17 H 1.770649 0.000000 18 H 1.770281 1.782190 0.000000 19 C 3.913225 2.685854 3.116404 0.000000 20 H 4.966594 3.758147 4.035152 1.088354 0.000000 21 H 3.756061 2.348795 2.652477 1.088307 1.762932 22 H 3.972401 2.616430 3.611531 1.089643 1.771943 23 O 5.322572 5.835633 5.333773 4.961703 5.173379 24 H 5.820956 6.352819 5.616753 5.376055 5.492467 25 H 4.648579 5.411271 4.848294 5.004645 5.407281 26 O 3.276843 4.491139 3.915555 5.019396 5.731435 27 H 3.462427 4.768608 4.466445 5.538302 6.305334 28 H 2.536687 3.559267 3.117080 4.100671 4.877989 21 22 23 24 25 21 H 0.000000 22 H 1.774878 0.000000 23 O 5.718742 5.331001 0.000000 24 H 6.055065 5.895369 0.957365 0.000000 25 H 5.654193 5.342191 0.975583 1.544927 0.000000 26 O 5.428846 5.258298 2.742389 3.224949 1.798968 27 H 5.978324 5.605972 3.282442 3.888128 2.366292 28 H 4.492916 4.319705 2.907827 3.464346 2.137494 26 27 28 26 O 0.000000 27 H 0.957469 0.000000 28 H 0.976809 1.544417 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015644 -0.990184 -0.227763 2 8 0 3.407745 -0.341663 -0.503052 3 6 0 2.947432 0.996702 -0.438423 4 1 0 3.745810 1.685752 -0.151498 5 1 0 2.519374 1.324132 -1.389164 6 1 0 2.166179 1.035294 0.318707 7 6 0 -0.107982 -0.547252 -1.368027 8 1 0 -0.531199 -0.867630 -2.319012 9 1 0 -0.019417 0.539345 -1.370507 10 1 0 0.890630 -0.971666 -1.273517 11 8 0 -2.269013 -0.396900 -0.321797 12 1 0 -2.180197 0.547056 -0.543782 13 1 0 4.071685 -0.404311 -1.188849 14 8 0 -0.467463 -0.528546 1.027423 15 6 0 0.662826 -1.207087 1.544520 16 1 0 1.026060 -0.612061 2.380374 17 1 0 0.395804 -2.199239 1.912569 18 1 0 1.464096 -1.296825 0.807760 19 6 0 -1.228952 -2.493585 -0.205765 20 1 0 -1.758206 -2.786642 -1.110487 21 1 0 -0.283991 -3.032607 -0.175544 22 1 0 -1.828336 -2.773722 0.660021 23 8 0 -2.093200 2.362728 -0.742226 24 1 0 -1.710662 2.687391 -1.557583 25 1 0 -1.419218 2.505058 -0.051390 26 8 0 -0.235460 2.200427 1.268535 27 1 0 -0.524927 2.474145 2.139186 28 1 0 -0.310451 1.226603 1.254392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0090829 0.7317440 0.5603438 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.2606615408 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.2411450017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000284 -0.000325 -0.000937 Ang= -0.12 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12253323. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2008 87. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1979 104. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601074350 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201431 -0.000061807 0.000030683 2 8 0.000000774 -0.000175321 0.000036521 3 6 -0.000021261 0.000178516 0.000001263 4 1 0.000006242 -0.000015650 0.000040771 5 1 0.000033463 -0.000010288 -0.000018911 6 1 -0.000022514 -0.000009053 -0.000001844 7 6 -0.000002933 0.000058359 0.000013991 8 1 -0.000011849 0.000000406 -0.000015570 9 1 0.000020006 0.000037817 0.000004412 10 1 -0.000030001 -0.000096387 -0.000025570 11 8 -0.000140005 0.000028514 0.000028102 12 1 0.000060954 -0.000007120 -0.000032965 13 1 -0.000002816 0.000050544 -0.000042879 14 8 -0.000178146 0.000155251 0.000009596 15 6 0.000223963 -0.000225086 0.000100040 16 1 0.000011675 0.000035652 -0.000015405 17 1 -0.000031381 0.000022026 0.000023369 18 1 -0.000053839 0.000047199 -0.000092213 19 6 0.000020168 0.000032022 0.000001783 20 1 -0.000005624 0.000008011 -0.000019375 21 1 0.000014406 -0.000019978 -0.000001812 22 1 -0.000022372 -0.000006277 0.000013882 23 8 -0.000018189 0.000150580 0.000028035 24 1 0.000005205 -0.000041959 -0.000025888 25 1 -0.000042037 -0.000095919 -0.000011937 26 8 -0.000063481 -0.000028392 -0.000005207 27 1 0.000033430 0.000008032 0.000007700 28 1 0.000014730 -0.000019691 -0.000030572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225086 RMS 0.000068426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189675 RMS 0.000033656 Search for a local minimum. Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.13D-06 DEPred=-1.67D-06 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 8.8996D-01 1.2083D-01 Trust test= 2.48D+00 RLast= 4.03D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00080 0.00153 0.00247 0.00384 0.00469 Eigenvalues --- 0.00482 0.00717 0.00829 0.01123 0.01421 Eigenvalues --- 0.01763 0.01890 0.02259 0.02514 0.03018 Eigenvalues --- 0.03611 0.03949 0.04628 0.04725 0.05045 Eigenvalues --- 0.05319 0.05433 0.05592 0.05822 0.05880 Eigenvalues --- 0.06252 0.06671 0.06707 0.06972 0.07164 Eigenvalues --- 0.07402 0.07997 0.08214 0.08324 0.09178 Eigenvalues --- 0.09546 0.09932 0.10839 0.11112 0.11372 Eigenvalues --- 0.11583 0.12530 0.12892 0.13505 0.15520 Eigenvalues --- 0.15908 0.16008 0.16015 0.16035 0.16149 Eigenvalues --- 0.16652 0.17137 0.18101 0.21035 0.28235 Eigenvalues --- 0.30252 0.32019 0.32973 0.33139 0.33188 Eigenvalues --- 0.33485 0.33720 0.33779 0.33830 0.33854 Eigenvalues --- 0.33917 0.33951 0.35024 0.36728 0.40783 Eigenvalues --- 0.44101 0.46460 0.48472 0.49941 0.50194 Eigenvalues --- 0.54699 0.54825 0.55128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.95917391D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.76650 -1.80824 2.04700 0.30799 RFO-DIIS coefs: -0.78026 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00832412 RMS(Int)= 0.00010553 Iteration 2 RMS(Cart)= 0.00007206 RMS(Int)= 0.00007160 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87849 0.00001 0.00002 0.00003 -0.00005 2.87845 R2 2.62649 0.00012 0.00023 0.00011 0.00033 2.62682 R3 2.73136 -0.00002 0.00007 0.00035 0.00040 2.73176 R4 2.86977 -0.00002 -0.00026 0.00009 -0.00017 2.86960 R5 2.67734 0.00014 0.00059 0.00025 0.00084 2.67818 R6 5.11498 0.00001 0.00681 0.00123 0.00795 5.12293 R7 1.80769 0.00002 0.00009 -0.00000 0.00009 1.80777 R8 4.78378 -0.00002 0.00187 -0.00273 -0.00075 4.78304 R9 2.06536 0.00001 0.00004 0.00001 0.00005 2.06541 R10 2.06521 -0.00000 0.00007 -0.00009 -0.00002 2.06520 R11 2.05719 0.00001 -0.00009 0.00002 -0.00008 2.05712 R12 2.05809 0.00002 0.00016 -0.00006 0.00011 2.05820 R13 2.06019 0.00004 0.00025 -0.00004 0.00022 2.06040 R14 2.05823 0.00001 0.00024 -0.00009 0.00009 2.05832 R15 1.84015 0.00001 0.00043 -0.00017 0.00027 1.84042 R16 3.45547 0.00000 -0.00363 -0.00020 -0.00382 3.45165 R17 2.67606 0.00019 0.00056 0.00047 0.00106 2.67711 R18 3.35750 -0.00004 -0.00356 -0.00128 -0.00486 3.35264 R19 2.05681 0.00001 0.00012 -0.00005 0.00008 2.05688 R20 2.06242 -0.00000 -0.00003 -0.00001 -0.00004 2.06238 R21 2.06396 -0.00000 0.00005 -0.00009 0.00006 2.06402 R22 2.05669 0.00002 0.00016 -0.00002 0.00015 2.05684 R23 2.05660 0.00002 0.00024 -0.00012 0.00011 2.05671 R24 2.05913 0.00003 0.00016 -0.00002 0.00014 2.05927 R25 1.80916 0.00001 0.00008 -0.00003 0.00005 1.80921 R26 1.84358 -0.00003 0.00003 -0.00007 -0.00000 1.84358 R27 3.39956 0.00001 -0.00103 0.00114 0.00014 3.39970 R28 1.80935 -0.00000 0.00002 -0.00004 -0.00003 1.80933 R29 1.84590 -0.00002 0.00010 0.00017 0.00026 1.84616 A1 1.94183 -0.00001 -0.00038 0.00028 -0.00004 1.94180 A2 1.90838 -0.00000 -0.00023 0.00001 -0.00027 1.90811 A3 1.96320 0.00001 0.00016 0.00026 0.00038 1.96358 A4 1.83841 0.00001 0.00043 -0.00050 -0.00016 1.83825 A5 1.87224 -0.00002 0.00050 -0.00069 -0.00017 1.87207 A6 1.93572 0.00001 -0.00045 0.00059 0.00024 1.93596 A7 1.50146 0.00006 0.00217 0.00484 0.00702 1.50848 A8 1.89660 -0.00003 -0.00079 0.00005 -0.00090 1.89571 A9 1.65425 0.00002 0.00080 0.00427 0.00496 1.65921 A10 2.01101 -0.00001 0.00428 0.00326 0.00745 2.01847 A11 0.85736 0.00001 -0.00174 -0.00049 -0.00227 0.85509 A12 2.64544 0.00002 0.00206 -0.00094 0.00116 2.64660 A13 1.95002 -0.00002 -0.00043 -0.00014 -0.00057 1.94945 A14 1.95045 -0.00002 -0.00030 0.00006 -0.00024 1.95021 A15 1.87379 -0.00000 0.00057 -0.00030 0.00026 1.87406 A16 1.90246 0.00002 0.00022 -0.00001 0.00021 1.90267 A17 1.89579 0.00001 -0.00027 0.00010 -0.00018 1.89561 A18 1.88950 0.00002 0.00023 0.00031 0.00054 1.89004 A19 1.91406 0.00001 0.00010 -0.00004 0.00016 1.91421 A20 1.91764 -0.00001 -0.00049 0.00058 0.00010 1.91774 A21 1.94773 0.00001 0.00018 -0.00053 -0.00057 1.94716 A22 1.89946 0.00000 0.00037 0.00001 0.00036 1.89982 A23 1.89381 -0.00002 -0.00025 0.00009 -0.00011 1.89370 A24 1.89030 0.00001 0.00010 -0.00011 0.00009 1.89039 A25 2.47613 -0.00004 -0.00809 -0.00621 -0.01431 2.46182 A26 1.92513 -0.00000 -0.00057 0.00035 -0.00035 1.92478 A27 2.05645 -0.00004 -0.00153 0.00032 -0.00130 2.05515 A28 2.04875 -0.00006 0.00001 -0.00103 -0.00132 2.04744 A29 1.93495 0.00008 0.00326 0.00102 0.00411 1.93906 A30 1.85964 -0.00000 0.00013 -0.00015 -0.00004 1.85960 A31 1.94277 -0.00003 -0.00065 0.00009 -0.00060 1.94216 A32 1.95909 -0.00002 -0.00075 -0.00013 -0.00076 1.95832 A33 1.89616 0.00001 0.00042 0.00006 0.00048 1.89664 A34 1.89454 -0.00001 0.00043 -0.00015 0.00022 1.89476 A35 1.90952 0.00005 0.00048 0.00026 0.00074 1.91026 A36 2.64997 -0.00007 -0.01090 -0.00785 -0.01877 2.63121 A37 1.89952 -0.00002 -0.00013 -0.00009 -0.00022 1.89930 A38 1.94847 0.00002 -0.00003 0.00035 0.00032 1.94879 A39 1.92121 0.00000 -0.00006 0.00005 -0.00001 1.92120 A40 1.88805 0.00000 0.00007 -0.00025 -0.00018 1.88787 A41 1.90052 0.00000 0.00004 -0.00008 -0.00004 1.90048 A42 1.90522 -0.00000 0.00012 -0.00000 0.00012 1.90534 A43 2.03551 -0.00004 0.00066 0.00010 0.00075 2.03627 A44 1.67185 -0.00010 -0.00010 -0.00129 -0.00146 1.67039 A45 1.85206 0.00003 -0.00017 0.00025 0.00004 1.85210 A46 2.82227 0.00006 0.00025 -0.00016 0.00003 2.82230 A47 2.00406 -0.00000 -0.00078 0.00074 0.00003 2.00410 A48 1.67868 0.00005 -0.00018 0.00024 -0.00007 1.67861 A49 1.84934 0.00001 0.00043 0.00025 0.00066 1.85001 A50 3.18770 0.00003 0.00213 -0.00053 0.00147 3.18917 A51 3.10771 0.00001 -0.00288 0.00069 -0.00214 3.10556 A52 3.26299 -0.00002 0.00323 0.00008 0.00338 3.26637 A53 3.02669 -0.00001 0.00049 0.00160 0.00193 3.02862 D1 -1.08988 0.00002 0.00384 0.00063 0.00443 -1.08545 D2 0.99722 0.00002 0.00405 0.00098 0.00503 1.00225 D3 3.09426 0.00004 0.00397 0.00089 0.00484 3.09909 D4 -3.11325 0.00002 0.00369 0.00108 0.00482 -3.10843 D5 -1.02615 0.00002 0.00390 0.00143 0.00541 -1.02074 D6 1.07088 0.00004 0.00381 0.00134 0.00522 1.07610 D7 1.01123 -0.00000 0.00433 0.00013 0.00445 1.01568 D8 3.09833 0.00000 0.00453 0.00048 0.00504 3.10337 D9 -1.08782 0.00002 0.00445 0.00039 0.00485 -1.08297 D10 -0.76143 0.00003 0.00214 0.00251 0.00464 -0.75679 D11 1.30455 0.00003 0.00191 0.00237 0.00420 1.30874 D12 -2.91540 0.00004 0.00184 0.00247 0.00431 -2.91109 D13 -1.30706 -0.00002 -0.00070 0.00127 0.00061 -1.30645 D14 1.07764 -0.00001 0.00211 0.00210 0.00429 1.08193 D15 2.88783 -0.00001 -0.00036 0.00122 0.00089 2.88872 D16 -1.01065 0.00000 0.00245 0.00205 0.00456 -1.00609 D17 0.86777 -0.00000 -0.00097 0.00202 0.00106 0.86883 D18 -3.03072 0.00001 0.00184 0.00285 0.00474 -3.02598 D19 -1.12425 0.00001 0.00121 -0.00047 0.00071 -1.12354 D20 0.95854 0.00001 0.00120 -0.00062 0.00054 0.95908 D21 3.07731 0.00002 0.00128 -0.00035 0.00090 3.07821 D22 1.01653 -0.00001 0.00117 -0.00043 0.00079 1.01732 D23 3.09932 -0.00001 0.00116 -0.00058 0.00062 3.09994 D24 -1.06509 0.00000 0.00124 -0.00031 0.00097 -1.06412 D25 3.01552 -0.00000 0.00173 -0.00111 0.00062 3.01614 D26 -1.18488 -0.00000 0.00172 -0.00126 0.00045 -1.18443 D27 0.93389 0.00001 0.00180 -0.00099 0.00080 0.93470 D28 -3.11651 -0.00002 -0.00524 -0.00711 -0.01233 -3.12884 D29 -0.97955 -0.00002 -0.00548 -0.00718 -0.01264 -0.99219 D30 1.08985 -0.00001 -0.00501 -0.00696 -0.01195 1.07790 D31 -1.10408 -0.00001 -0.00000 -0.00200 -0.00211 -1.10619 D32 1.03289 -0.00001 -0.00025 -0.00207 -0.00242 1.03046 D33 3.10228 -0.00000 0.00022 -0.00185 -0.00173 3.10055 D34 2.32219 -0.00003 -0.00377 -0.00674 -0.01042 2.31176 D35 -1.82404 -0.00004 -0.00401 -0.00681 -0.01073 -1.83477 D36 0.24536 -0.00003 -0.00354 -0.00659 -0.01004 0.23532 D37 -0.16545 0.00004 0.00176 0.00100 0.00280 -0.16265 D38 -2.06403 0.00004 0.00127 -0.00164 -0.00027 -2.06430 D39 1.57680 0.00001 0.00122 0.00251 0.00369 1.58049 D40 -0.46614 0.00003 -0.00572 -0.00100 -0.00659 -0.47273 D41 -1.87184 -0.00004 -0.00758 -0.00359 -0.01107 -1.88291 D42 -3.01465 0.00000 -0.01073 -0.01310 -0.02406 -3.03871 D43 -1.77995 0.00002 0.00124 -0.00004 0.00130 -1.77865 D44 2.39234 0.00002 0.00116 0.00029 0.00154 2.39388 D45 0.33308 0.00003 0.00080 0.00029 0.00113 0.33420 D46 1.13637 -0.00001 0.00005 -0.00536 -0.00528 1.13110 D47 -0.80736 0.00002 -0.00008 -0.00470 -0.00466 -0.81202 D48 2.96889 -0.00003 -0.00386 -0.00434 -0.00820 2.96069 D49 -1.24981 -0.00004 -0.00364 -0.00432 -0.00798 -1.25779 D50 0.89731 -0.00001 -0.00404 -0.00400 -0.00802 0.88929 D51 0.53818 0.00000 -0.00538 -0.00431 -0.00962 0.52856 D52 2.60267 -0.00000 -0.00516 -0.00428 -0.00939 2.59327 D53 -1.53340 0.00003 -0.00556 -0.00396 -0.00943 -1.54283 D54 0.33720 0.00001 -0.00051 -0.00386 -0.00455 0.33265 D55 2.39044 0.00004 -0.00072 -0.00286 -0.00373 2.38671 D56 2.75208 -0.00001 -0.00083 -0.00303 -0.00381 2.74827 D57 -1.47787 0.00001 -0.00104 -0.00203 -0.00299 -1.48086 D58 1.36142 0.00003 0.00639 0.00333 0.00974 1.37116 D59 -0.68949 0.00004 0.00640 0.00368 0.01010 -0.67939 D60 -2.75604 0.00000 0.00538 0.00355 0.00897 -2.74707 D61 -0.02153 -0.00003 -0.00089 0.00266 0.00173 -0.01980 D62 -2.11383 0.00004 -0.00150 0.00298 0.00148 -2.11236 D63 -1.84864 -0.00002 -0.00197 0.00034 -0.00166 -1.85031 D64 0.08488 0.00003 -0.00184 0.00097 -0.00094 0.08394 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.038271 0.001800 NO RMS Displacement 0.008336 0.001200 NO Predicted change in Energy=-2.723730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083243 -0.880707 -0.235174 2 8 0 3.369061 -0.605187 -0.590470 3 6 0 3.028580 0.765342 -0.471005 4 1 0 3.886895 1.369881 -0.167022 5 1 0 2.624375 1.164853 -1.404461 6 1 0 2.259584 0.843649 0.295492 7 6 0 -0.164232 -0.487301 -1.384439 8 1 0 -0.637252 -0.735329 -2.333642 9 1 0 0.026739 0.585779 -1.355763 10 1 0 0.791582 -1.006606 -1.328470 11 8 0 -2.279452 -0.174210 -0.281944 12 1 0 -2.110101 0.763390 -0.483740 13 1 0 4.018515 -0.698952 -1.286577 14 8 0 -0.467982 -0.507637 1.018617 15 6 0 0.608105 -1.301001 1.487187 16 1 0 1.048127 -0.762992 2.324840 17 1 0 0.259119 -2.272761 1.840695 18 1 0 1.376651 -1.445914 0.724753 19 6 0 -1.431924 -2.358593 -0.249541 20 1 0 -2.004729 -2.575518 -1.149274 21 1 0 -0.539650 -2.981757 -0.256851 22 1 0 -2.036022 -2.608906 0.622177 23 8 0 -1.865999 2.567199 -0.635119 24 1 0 -1.470867 2.880565 -1.448921 25 1 0 -1.169445 2.628252 0.045209 26 8 0 0.006781 2.180035 1.330569 27 1 0 -0.240467 2.452522 2.214504 28 1 0 -0.155262 1.217460 1.290335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.474949 0.000000 3 C 4.435333 1.417233 0.000000 4 H 5.456379 2.085271 1.092968 0.000000 5 H 4.392947 2.085709 1.092854 1.779677 0.000000 6 H 3.798619 2.028545 1.088579 1.771717 1.768073 7 C 1.523208 3.623320 3.549299 4.619834 3.241349 8 H 2.150259 4.371056 4.377185 5.440042 3.887451 9 H 2.153686 3.629765 3.134659 4.114453 2.661843 10 H 2.173964 2.710937 2.979799 4.071562 2.842558 11 O 1.390051 5.673327 5.393858 6.357772 5.205829 12 H 1.954297 5.648505 5.138696 6.035901 4.839851 13 H 5.212142 0.956633 1.946609 2.356013 2.330514 14 O 1.445586 4.161920 4.008165 4.888329 4.269800 15 C 2.450272 3.524726 3.736708 4.540979 4.302024 16 H 3.333207 3.729701 3.751632 4.337871 4.484287 17 H 2.837073 4.285220 4.716348 5.519106 5.286082 18 H 2.700370 2.531074 3.008049 3.876248 3.592558 19 C 1.518529 5.122511 5.450147 6.496011 5.495641 20 H 2.134736 5.750834 6.079111 7.158368 5.956853 21 H 2.170340 4.586656 5.178694 6.207989 5.340640 22 H 2.151629 5.890698 6.183104 7.178755 6.329914 23 O 3.558190 6.121428 5.218287 5.894783 4.766751 24 H 3.971222 6.025969 5.067100 5.712358 4.440343 25 H 3.521198 5.608677 4.621723 5.214894 4.316960 26 O 3.606639 4.769988 3.791872 4.237265 3.919538 27 H 4.221564 5.499650 4.554690 4.886603 4.791901 28 H 2.755111 4.390937 3.666549 4.299553 3.871831 6 7 8 9 10 6 H 0.000000 7 C 3.235504 0.000000 8 H 4.218670 1.089152 0.000000 9 H 2.789039 1.090318 1.772698 0.000000 10 H 2.866309 1.089216 1.767917 1.766754 0.000000 11 O 4.687464 2.405759 2.687218 2.655031 3.349530 12 H 4.439346 2.482315 2.799567 2.314747 3.502316 13 H 2.824252 4.189242 4.772194 4.193995 3.241836 14 O 3.128658 2.422262 3.364243 2.660448 2.710034 15 C 2.957541 3.082993 4.058279 3.461255 2.836944 16 H 2.857828 3.912106 4.954061 4.050834 3.670400 17 H 4.012671 3.710605 4.537871 4.294485 3.454023 18 H 2.491172 2.782437 3.730217 3.206024 2.179684 19 C 4.917179 2.529184 2.758617 3.467096 2.817079 20 H 5.653532 2.793453 2.580507 3.763416 3.211379 21 H 4.772267 2.763097 3.060887 3.775675 2.611852 22 H 5.520787 3.468618 3.768781 4.286402 3.790479 23 O 4.566957 3.575955 3.911711 2.833339 4.507277 24 H 4.594373 3.613027 3.814751 2.741814 4.499253 25 H 3.873718 3.572256 4.154014 2.750504 4.352564 26 O 2.816458 3.809881 4.726581 3.123849 4.223870 27 H 3.538549 4.647661 5.568254 4.037689 5.057998 28 H 2.638358 3.171862 4.144745 2.726533 3.563864 11 12 13 14 15 11 O 0.000000 12 H 0.973906 0.000000 13 H 6.399143 6.351608 0.000000 14 O 2.254786 2.563033 5.047689 0.000000 15 C 3.568959 3.941434 4.437017 1.416668 0.000000 16 H 4.267877 4.493592 4.676498 2.017427 1.088456 17 H 3.918401 4.498268 5.137096 2.078498 1.091365 18 H 3.999720 4.301037 3.403358 2.090308 1.092230 19 C 2.343264 3.203365 5.791125 2.442017 2.880354 20 H 2.567882 3.406221 6.310295 3.367117 3.924566 21 H 3.303009 4.067422 5.200807 2.784462 2.680289 22 H 2.608532 3.549777 6.629380 2.651650 3.074128 23 O 2.794816 1.826535 6.761630 3.760838 5.058492 24 H 3.368574 2.413012 6.555349 4.309806 5.516189 25 H 3.031985 2.154607 6.305464 3.357584 4.547308 26 O 3.656437 3.127266 5.588563 2.747052 3.536062 27 H 4.158056 3.691777 6.350455 3.200694 3.916376 28 H 2.986803 2.678604 5.266263 1.774143 2.638963 16 17 18 19 20 16 H 0.000000 17 H 1.770970 0.000000 18 H 1.770477 1.782661 0.000000 19 C 3.914592 2.689996 3.109714 0.000000 20 H 4.967358 3.762524 4.027619 1.088431 0.000000 21 H 3.756206 2.353807 2.644724 1.088366 1.762926 22 H 3.977239 2.620201 3.606855 1.089717 1.772042 23 O 5.323876 5.837037 5.335645 4.959891 5.170216 24 H 5.819116 6.353833 5.617084 5.374830 5.490322 25 H 4.649181 5.411515 4.852135 5.002439 5.404046 26 O 3.276337 4.489020 3.923145 5.016549 5.728096 27 H 3.465859 4.766300 4.475738 5.535152 6.301492 28 H 2.537821 3.557563 3.124132 4.097468 4.874311 21 22 23 24 25 21 H 0.000000 22 H 1.775060 0.000000 23 O 5.717797 5.329330 0.000000 24 H 6.054338 5.894331 0.957393 0.000000 25 H 5.653325 5.339632 0.975582 1.544973 0.000000 26 O 5.427945 5.254409 2.742467 3.224864 1.799043 27 H 5.977331 5.601569 3.282659 3.888160 2.366373 28 H 4.491655 4.315643 2.907884 3.464139 2.137578 26 27 28 26 O 0.000000 27 H 0.957455 0.000000 28 H 0.976948 1.544902 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021984 -0.984726 -0.227130 2 8 0 3.399319 -0.354061 -0.509095 3 6 0 2.945771 0.986575 -0.434678 4 1 0 3.745504 1.667472 -0.132376 5 1 0 2.529473 1.326454 -1.386260 6 1 0 2.157449 1.021913 0.315191 7 6 0 -0.114848 -0.548020 -1.370176 8 1 0 -0.546557 -0.859333 -2.320419 9 1 0 -0.012700 0.537501 -1.368417 10 1 0 0.878810 -0.985388 -1.282166 11 8 0 -2.270646 -0.380363 -0.315614 12 1 0 -2.174278 0.562250 -0.540755 13 1 0 4.068346 -0.412736 -1.190349 14 8 0 -0.464964 -0.529016 1.026574 15 6 0 0.662471 -1.218517 1.536894 16 1 0 1.039918 -0.623997 2.366844 17 1 0 0.386793 -2.205863 1.911364 18 1 0 1.455697 -1.320140 0.792964 19 6 0 -1.248542 -2.486110 -0.205997 20 1 0 -1.783233 -2.773310 -1.109494 21 1 0 -0.308433 -3.033859 -0.179447 22 1 0 -1.847887 -2.761810 0.661331 23 8 0 -2.075134 2.375322 -0.738666 24 1 0 -1.690344 2.698224 -1.553695 25 1 0 -1.399933 2.511534 -0.047790 26 8 0 -0.217566 2.195940 1.270909 27 1 0 -0.504234 2.470721 2.142137 28 1 0 -0.299669 1.222579 1.254997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0095556 0.7337296 0.5612586 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.5166353584 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4970910840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.001023 -0.000772 0.002822 Ang= -0.36 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12192768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1984 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1602 736. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601078418 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012156 0.000130527 0.000079913 2 8 -0.000030456 0.000089941 -0.000025682 3 6 0.000091834 -0.000074326 0.000021633 4 1 -0.000019492 0.000005793 0.000013232 5 1 -0.000007362 -0.000013607 0.000002893 6 1 -0.000018858 -0.000027940 -0.000021374 7 6 0.000046913 0.000003579 -0.000004664 8 1 -0.000005992 0.000005923 0.000028348 9 1 -0.000022630 -0.000056045 -0.000025266 10 1 0.000005355 0.000017910 -0.000057638 11 8 0.000008329 0.000074268 -0.000024355 12 1 -0.000032590 -0.000092476 0.000037231 13 1 -0.000021595 -0.000005379 0.000001945 14 8 -0.000012305 -0.000187024 -0.000055758 15 6 0.000029098 0.000014674 0.000001786 16 1 0.000008525 -0.000005470 -0.000032618 17 1 -0.000003634 0.000003582 0.000000514 18 1 -0.000055398 0.000050223 0.000050253 19 6 0.000024588 -0.000049752 -0.000014169 20 1 0.000015456 0.000008077 0.000021914 21 1 -0.000000586 0.000013598 0.000034339 22 1 0.000012671 0.000006015 -0.000025266 23 8 0.000002022 0.000200738 -0.000014152 24 1 0.000000329 -0.000046003 -0.000002163 25 1 -0.000018063 -0.000074309 -0.000002277 26 8 -0.000087115 0.000021390 -0.000062676 27 1 0.000024107 -0.000034982 0.000011080 28 1 0.000054695 0.000021076 0.000062978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200738 RMS 0.000049221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120621 RMS 0.000027710 Search for a local minimum. Step number 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.07D-06 DEPred=-2.72D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 8.8996D-01 1.8033D-01 Trust test= 1.49D+00 RLast= 6.01D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00072 0.00163 0.00209 0.00353 0.00470 Eigenvalues --- 0.00501 0.00707 0.00879 0.01140 0.01415 Eigenvalues --- 0.01789 0.01966 0.02287 0.02507 0.03032 Eigenvalues --- 0.03573 0.03944 0.04552 0.04709 0.05017 Eigenvalues --- 0.05311 0.05443 0.05594 0.05876 0.05887 Eigenvalues --- 0.06264 0.06677 0.06718 0.07057 0.07200 Eigenvalues --- 0.07422 0.07988 0.08216 0.08361 0.09206 Eigenvalues --- 0.09535 0.09933 0.10749 0.11137 0.11375 Eigenvalues --- 0.11589 0.12470 0.12931 0.13569 0.15569 Eigenvalues --- 0.15914 0.16008 0.16021 0.16031 0.16154 Eigenvalues --- 0.16689 0.17245 0.18102 0.21010 0.28213 Eigenvalues --- 0.30290 0.32032 0.32960 0.33139 0.33188 Eigenvalues --- 0.33505 0.33726 0.33781 0.33829 0.33881 Eigenvalues --- 0.33936 0.33952 0.35031 0.36945 0.41027 Eigenvalues --- 0.44837 0.46486 0.48589 0.49952 0.50219 Eigenvalues --- 0.54719 0.54826 0.55170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.02428203D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08455 0.04000 -0.36636 0.44124 0.42577 RFO-DIIS coefs: -1.58305 0.95784 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00738697 RMS(Int)= 0.00004355 Iteration 2 RMS(Cart)= 0.00003766 RMS(Int)= 0.00003286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87845 0.00002 0.00007 0.00006 0.00018 2.87863 R2 2.62682 0.00006 0.00021 0.00000 0.00022 2.62704 R3 2.73176 -0.00009 0.00021 -0.00027 -0.00005 2.73171 R4 2.86960 0.00001 -0.00008 0.00009 0.00000 2.86961 R5 2.67818 -0.00012 0.00043 -0.00038 0.00005 2.67823 R6 5.12293 -0.00001 -0.01403 -0.00034 -0.01433 5.10860 R7 1.80777 -0.00002 0.00002 -0.00003 -0.00000 1.80777 R8 4.78304 0.00001 -0.01051 -0.00049 -0.01105 4.77198 R9 2.06541 -0.00001 -0.00002 0.00000 -0.00002 2.06539 R10 2.06520 -0.00001 -0.00006 0.00002 -0.00004 2.06516 R11 2.05712 -0.00000 0.00003 0.00002 0.00005 2.05716 R12 2.05820 -0.00002 0.00002 -0.00004 -0.00002 2.05818 R13 2.06040 -0.00006 0.00004 -0.00017 -0.00012 2.06028 R14 2.05832 -0.00002 0.00007 0.00001 0.00011 2.05844 R15 1.84042 -0.00003 0.00008 -0.00013 -0.00005 1.84036 R16 3.45165 0.00007 -0.00004 0.00161 0.00157 3.45322 R17 2.67711 -0.00003 0.00045 -0.00022 0.00022 2.67733 R18 3.35264 0.00002 -0.00070 0.00078 0.00009 3.35273 R19 2.05688 -0.00002 0.00003 -0.00005 -0.00002 2.05686 R20 2.06238 -0.00000 -0.00004 0.00003 -0.00001 2.06237 R21 2.06402 -0.00005 -0.00004 -0.00017 -0.00026 2.06376 R22 2.05684 -0.00003 0.00004 -0.00006 -0.00002 2.05682 R23 2.05671 -0.00001 0.00006 -0.00003 0.00002 2.05674 R24 2.05927 -0.00003 0.00004 -0.00008 -0.00004 2.05923 R25 1.80921 -0.00001 0.00003 -0.00002 0.00001 1.80922 R26 1.84358 -0.00002 -0.00001 -0.00005 -0.00007 1.84351 R27 3.39970 0.00001 -0.00038 0.00049 0.00009 3.39979 R28 1.80933 -0.00001 -0.00002 -0.00000 -0.00002 1.80930 R29 1.84616 -0.00001 0.00007 -0.00006 0.00002 1.84618 A1 1.94180 -0.00001 0.00011 0.00007 0.00015 1.94195 A2 1.90811 0.00004 0.00025 0.00014 0.00042 1.90853 A3 1.96358 -0.00003 -0.00014 -0.00015 -0.00028 1.96330 A4 1.83825 0.00001 -0.00003 0.00014 0.00015 1.83840 A5 1.87207 0.00004 -0.00007 0.00017 0.00009 1.87216 A6 1.93596 -0.00005 -0.00013 -0.00035 -0.00052 1.93545 A7 1.50848 0.00000 0.00098 -0.00002 0.00097 1.50945 A8 1.89571 0.00003 -0.00019 0.00040 0.00030 1.89601 A9 1.65921 -0.00004 0.00031 -0.00052 -0.00017 1.65904 A10 2.01847 -0.00000 -0.00539 -0.00033 -0.00569 2.01278 A11 0.85509 0.00001 0.00197 0.00028 0.00225 0.85734 A12 2.64660 0.00001 -0.00201 0.00014 -0.00183 2.64476 A13 1.94945 0.00004 -0.00025 0.00033 0.00008 1.94953 A14 1.95021 -0.00002 -0.00014 -0.00008 -0.00022 1.94999 A15 1.87406 -0.00004 -0.00001 -0.00023 -0.00024 1.87381 A16 1.90267 0.00000 0.00020 0.00008 0.00028 1.90295 A17 1.89561 0.00001 0.00009 0.00008 0.00017 1.89578 A18 1.89004 0.00001 0.00012 -0.00019 -0.00007 1.88997 A19 1.91421 -0.00000 -0.00005 -0.00031 -0.00040 1.91381 A20 1.91774 0.00001 0.00035 -0.00015 0.00020 1.91794 A21 1.94716 -0.00002 -0.00018 0.00048 0.00039 1.94755 A22 1.89982 -0.00001 -0.00007 -0.00012 -0.00018 1.89964 A23 1.89370 0.00001 -0.00000 -0.00007 -0.00009 1.89361 A24 1.89039 0.00002 -0.00005 0.00016 0.00006 1.89045 A25 2.46182 0.00002 0.00762 0.00057 0.00819 2.47002 A26 1.92478 0.00005 0.00002 0.00040 0.00049 1.92527 A27 2.05515 0.00002 -0.00056 0.00036 -0.00015 2.05500 A28 2.04744 -0.00004 -0.00297 -0.00029 -0.00312 2.04432 A29 1.93906 0.00002 -0.00201 -0.00025 -0.00218 1.93688 A30 1.85960 0.00002 -0.00009 0.00011 0.00003 1.85963 A31 1.94216 -0.00001 -0.00014 0.00006 -0.00006 1.94211 A32 1.95832 0.00000 -0.00043 0.00001 -0.00050 1.95782 A33 1.89664 0.00001 0.00012 0.00002 0.00013 1.89677 A34 1.89476 -0.00001 0.00014 -0.00008 0.00009 1.89486 A35 1.91026 0.00000 0.00041 -0.00010 0.00031 1.91057 A36 2.63121 0.00005 0.01022 0.00045 0.01066 2.64187 A37 1.89930 0.00000 -0.00007 0.00017 0.00010 1.89940 A38 1.94879 -0.00002 0.00006 -0.00015 -0.00009 1.94871 A39 1.92120 -0.00000 -0.00002 -0.00007 -0.00009 1.92111 A40 1.88787 0.00002 -0.00003 0.00017 0.00014 1.88801 A41 1.90048 -0.00000 -0.00000 0.00002 0.00001 1.90049 A42 1.90534 -0.00000 0.00006 -0.00013 -0.00006 1.90527 A43 2.03627 -0.00003 -0.00245 -0.00034 -0.00278 2.03349 A44 1.67039 -0.00009 -0.00054 -0.00066 -0.00117 1.66922 A45 1.85210 0.00003 -0.00009 0.00001 -0.00007 1.85202 A46 2.82230 0.00004 0.00088 0.00012 0.00104 2.82333 A47 2.00410 0.00001 0.00174 0.00036 0.00206 2.00616 A48 1.67861 0.00008 0.00056 0.00074 0.00136 1.67997 A49 1.85001 -0.00003 0.00031 -0.00034 -0.00003 1.84997 A50 3.18917 -0.00002 0.00052 -0.00130 -0.00071 3.18846 A51 3.10556 0.00003 0.00071 0.00032 0.00102 3.10658 A52 3.26637 -0.00002 0.00016 -0.00149 -0.00136 3.26501 A53 3.02862 -0.00005 -0.00053 -0.00056 -0.00102 3.02760 D1 -1.08545 0.00001 0.00122 0.00003 0.00128 -1.08417 D2 1.00225 0.00000 0.00133 -0.00040 0.00093 1.00318 D3 3.09909 0.00001 0.00137 0.00001 0.00140 3.10050 D4 -3.10843 -0.00002 0.00104 -0.00026 0.00076 -3.10768 D5 -1.02074 -0.00003 0.00114 -0.00069 0.00041 -1.02033 D6 1.07610 -0.00002 0.00119 -0.00028 0.00088 1.07699 D7 1.01568 0.00003 0.00112 0.00019 0.00131 1.01699 D8 3.10337 0.00002 0.00122 -0.00024 0.00097 3.10434 D9 -1.08297 0.00003 0.00127 0.00017 0.00144 -1.08153 D10 -0.75679 -0.00002 0.00037 -0.00027 0.00010 -0.75669 D11 1.30874 0.00003 0.00071 0.00002 0.00076 1.30951 D12 -2.91109 -0.00001 0.00052 -0.00023 0.00029 -2.91080 D13 -1.30645 0.00002 0.00065 0.00040 0.00104 -1.30541 D14 1.08193 0.00003 -0.00704 0.00005 -0.00701 1.07491 D15 2.88872 0.00001 0.00041 0.00017 0.00056 2.88928 D16 -1.00609 0.00002 -0.00728 -0.00018 -0.00749 -1.01358 D17 0.86883 -0.00001 0.00056 0.00006 0.00062 0.86945 D18 -3.02598 -0.00001 -0.00713 -0.00029 -0.00743 -3.03341 D19 -1.12354 0.00001 0.00084 0.00102 0.00187 -1.12167 D20 0.95908 0.00002 0.00079 0.00125 0.00205 0.96114 D21 3.07821 0.00001 0.00090 0.00094 0.00185 3.08006 D22 1.01732 0.00000 0.00084 0.00112 0.00195 1.01926 D23 3.09994 0.00001 0.00079 0.00135 0.00213 3.10207 D24 -1.06412 -0.00000 0.00090 0.00104 0.00193 -1.06219 D25 3.01614 0.00001 0.00071 0.00120 0.00191 3.01805 D26 -1.18443 0.00002 0.00066 0.00143 0.00209 -1.18234 D27 0.93470 0.00001 0.00077 0.00112 0.00189 0.93659 D28 -3.12884 -0.00001 0.00117 -0.00001 0.00115 -3.12769 D29 -0.99219 0.00001 0.00115 0.00028 0.00141 -0.99077 D30 1.07790 -0.00001 0.00121 -0.00015 0.00105 1.07895 D31 -1.10619 -0.00001 -0.00422 -0.00033 -0.00452 -1.11070 D32 1.03046 0.00001 -0.00424 -0.00004 -0.00425 1.02621 D33 3.10055 -0.00002 -0.00418 -0.00047 -0.00462 3.09594 D34 2.31176 -0.00002 -0.00095 -0.00037 -0.00133 2.31043 D35 -1.83477 -0.00000 -0.00097 -0.00008 -0.00107 -1.83584 D36 0.23532 -0.00003 -0.00091 -0.00051 -0.00143 0.23388 D37 -0.16265 0.00003 -0.00470 -0.00061 -0.00535 -0.16800 D38 -2.06430 -0.00000 -0.00454 -0.00101 -0.00559 -2.06989 D39 1.58049 -0.00002 -0.00558 -0.00136 -0.00692 1.57356 D40 -0.47273 0.00003 0.00023 0.00030 0.00050 -0.47223 D41 -1.88291 -0.00001 -0.00125 -0.00020 -0.00147 -1.88438 D42 -3.03871 0.00001 0.00512 0.00029 0.00549 -3.03322 D43 -1.77865 0.00002 -0.00029 0.00111 0.00077 -1.77788 D44 2.39388 0.00003 -0.00011 0.00123 0.00108 2.39496 D45 0.33420 0.00003 -0.00000 0.00133 0.00131 0.33551 D46 1.13110 -0.00002 0.00532 -0.00155 0.00375 1.13485 D47 -0.81202 0.00001 0.00629 -0.00086 0.00537 -0.80665 D48 2.96069 -0.00002 -0.00054 -0.00041 -0.00096 2.95972 D49 -1.25779 -0.00001 -0.00053 -0.00030 -0.00082 -1.25861 D50 0.88929 -0.00002 -0.00042 -0.00038 -0.00082 0.88848 D51 0.52856 -0.00000 0.00714 -0.00004 0.00707 0.53563 D52 2.59327 0.00001 0.00715 0.00007 0.00721 2.60049 D53 -1.54283 -0.00000 0.00727 -0.00002 0.00722 -1.53562 D54 0.33265 -0.00000 0.00992 -0.00099 0.00902 0.34167 D55 2.38671 0.00002 0.01210 -0.00052 0.01166 2.39837 D56 2.74827 0.00001 0.00379 -0.00100 0.00275 2.75102 D57 -1.48086 0.00003 0.00597 -0.00054 0.00539 -1.47547 D58 1.37116 0.00002 0.00423 0.00069 0.00490 1.37606 D59 -0.67939 0.00001 0.00450 0.00060 0.00510 -0.67429 D60 -2.74707 0.00001 0.00404 0.00069 0.00471 -2.74236 D61 -0.01980 -0.00001 0.00107 0.00005 0.00114 -0.01866 D62 -2.11236 0.00005 0.00394 0.00067 0.00461 -2.10774 D63 -1.85031 0.00002 -0.00799 0.00133 -0.00665 -1.85695 D64 0.08394 0.00003 -0.00682 0.00144 -0.00535 0.07860 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.027934 0.001800 NO RMS Displacement 0.007378 0.001200 NO Predicted change in Energy=-9.078841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083487 -0.879488 -0.234562 2 8 0 3.366308 -0.613567 -0.590924 3 6 0 3.035754 0.759362 -0.470826 4 1 0 3.898760 1.357832 -0.168149 5 1 0 2.632721 1.161524 -1.403627 6 1 0 2.268452 0.842797 0.296860 7 6 0 -0.163884 -0.480775 -1.381650 8 1 0 -0.635304 -0.727808 -2.331895 9 1 0 0.024078 0.592698 -1.350410 10 1 0 0.793344 -0.997644 -1.326098 11 8 0 -2.282301 -0.177231 -0.281972 12 1 0 -2.116549 0.761388 -0.481878 13 1 0 4.010973 -0.712660 -1.290730 14 8 0 -0.471860 -0.507268 1.021224 15 6 0 0.606765 -1.297660 1.489336 16 1 0 1.043941 -0.759771 2.328541 17 1 0 0.260982 -2.271462 1.840343 18 1 0 1.376313 -1.437722 0.727201 19 6 0 -1.426579 -2.358646 -0.252408 20 1 0 -1.995347 -2.576439 -1.154479 21 1 0 -0.531893 -2.978389 -0.257275 22 1 0 -2.032821 -2.612447 0.616785 23 8 0 -1.877928 2.566853 -0.632245 24 1 0 -1.485649 2.879620 -1.447661 25 1 0 -1.178812 2.627911 0.045397 26 8 0 0.004416 2.181098 1.324874 27 1 0 -0.235606 2.455120 2.210311 28 1 0 -0.157297 1.218329 1.287884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.471954 0.000000 3 C 4.439572 1.417259 0.000000 4 H 5.461941 2.085344 1.092959 0.000000 5 H 4.398028 2.085565 1.092834 1.779830 0.000000 6 H 3.805807 2.028409 1.088603 1.771835 1.768032 7 C 1.523303 3.620101 3.550383 4.621486 3.243243 8 H 2.150042 4.365424 4.376291 5.439617 3.887319 9 H 2.153868 3.633510 3.141917 4.122661 2.670471 10 H 2.174375 2.703356 2.974384 4.066045 2.837485 11 O 1.390169 5.673854 5.403202 6.369843 5.216112 12 H 1.954702 5.653681 5.152316 6.052943 4.854411 13 H 5.205463 0.956630 1.946829 2.357905 2.329139 14 O 1.445557 4.164355 4.016705 4.898523 4.278223 15 C 2.450233 3.522860 3.738123 4.542701 4.303640 16 H 3.333133 3.733368 3.756533 4.343697 4.488282 17 H 2.837325 4.278168 4.714526 5.517177 5.285251 18 H 2.699486 2.525225 3.002697 3.870338 3.588185 19 C 1.518531 5.111913 5.448128 6.494501 5.494981 20 H 2.134802 5.737404 6.075108 7.154847 5.954281 21 H 2.170289 4.571616 5.171508 6.200116 5.335521 22 H 2.151551 5.882574 6.184048 7.180731 6.331841 23 O 3.559011 6.133415 5.238068 5.920071 4.787059 24 H 3.970421 6.039688 5.088495 5.739760 4.462596 25 H 3.519846 5.618737 4.639023 5.238363 4.333330 26 O 3.603132 4.773128 3.799327 4.251212 3.923295 27 H 4.220891 5.498867 4.556961 4.894292 4.791789 28 H 2.752546 4.393354 3.674138 4.311739 3.877069 6 7 8 9 10 6 H 0.000000 7 C 3.238131 0.000000 8 H 4.220065 1.089141 0.000000 9 H 2.795222 1.090252 1.772521 0.000000 10 H 2.863068 1.089277 1.767901 1.766790 0.000000 11 O 4.699453 2.406060 2.686618 2.655887 3.350056 12 H 4.454357 2.483035 2.798991 2.316266 3.503481 13 H 2.824229 4.182280 4.761528 4.195576 3.230418 14 O 3.139536 2.422675 3.364336 2.660927 2.711297 15 C 2.960533 3.082817 4.058235 3.460800 2.837515 16 H 2.862757 3.911802 4.953842 4.050182 3.670936 17 H 4.013836 3.710567 4.538035 4.294233 3.454326 18 H 2.486337 2.781224 3.729430 3.204312 2.179348 19 C 4.919775 2.529029 2.758625 3.467051 2.816593 20 H 5.654869 2.792432 2.579430 3.762964 3.209182 21 H 4.769744 2.763644 3.062655 3.775806 2.611894 22 H 5.526483 3.468529 3.768239 4.286449 3.790725 23 O 4.585638 3.575974 3.909950 2.833844 4.508077 24 H 4.613597 3.611603 3.810314 2.742033 4.499084 25 H 3.890180 3.567979 4.148225 2.745417 4.349143 26 O 2.823778 3.799890 4.716242 3.111358 4.213604 27 H 3.539941 4.639699 5.560793 4.026759 5.048416 28 H 2.647152 3.164397 4.137480 2.717519 3.556284 11 12 13 14 15 11 O 0.000000 12 H 0.973879 0.000000 13 H 6.396060 6.354022 0.000000 14 O 2.254982 2.563944 5.048080 0.000000 15 C 3.569257 3.942309 4.433918 1.416784 0.000000 16 H 4.268257 4.494561 4.680238 2.017544 1.088445 17 H 3.918969 4.499282 5.127954 2.078555 1.091357 18 H 3.999091 4.300935 3.396939 2.089961 1.092095 19 C 2.343439 3.203643 5.775323 2.441562 2.879904 20 H 2.569010 3.407077 6.290320 3.366923 3.923776 21 H 3.303184 4.067863 5.180656 2.782912 2.678066 22 H 2.607735 3.549201 6.616287 2.651782 3.075293 23 O 2.795747 1.827363 6.772589 3.763139 5.060560 24 H 3.367168 2.411987 6.568254 4.312097 5.518498 25 H 3.032108 2.154363 6.314945 3.358776 4.547896 26 O 3.656876 3.127047 5.591755 2.747063 3.534350 27 H 4.162897 3.695208 6.350240 3.200857 3.913151 28 H 2.987922 2.679463 5.268059 1.774188 2.637153 16 17 18 19 20 16 H 0.000000 17 H 1.771036 0.000000 18 H 1.770418 1.782742 0.000000 19 C 3.914226 2.689808 3.108687 0.000000 20 H 4.966788 3.762046 4.025604 1.088423 0.000000 21 H 3.753926 2.351254 2.642744 1.088378 1.763019 22 H 3.978565 2.622003 3.607543 1.089698 1.772026 23 O 5.326350 5.839342 5.336178 4.960699 5.171070 24 H 5.822688 6.355732 5.617855 5.373226 5.487653 25 H 4.650782 5.412827 4.850041 5.001583 5.402934 26 O 3.276686 4.489635 3.916015 5.014463 5.725418 27 H 3.462188 4.766975 4.466779 5.536763 6.303578 28 H 2.537483 3.557922 3.117841 4.096136 4.872765 21 22 23 24 25 21 H 0.000000 22 H 1.775015 0.000000 23 O 5.718576 5.330029 0.000000 24 H 6.053341 5.892719 0.957397 0.000000 25 H 5.651612 5.340147 0.975546 1.544904 0.000000 26 O 5.423203 5.256405 2.742689 3.224155 1.799093 27 H 5.974930 5.607989 3.284788 3.888903 2.367773 28 H 4.487792 4.317732 2.909636 3.465200 2.138735 26 27 28 26 O 0.000000 27 H 0.957443 0.000000 28 H 0.976956 1.544880 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014371 -0.989915 -0.226425 2 8 0 3.400884 -0.338854 -0.509304 3 6 0 2.947821 1.001952 -0.434494 4 1 0 3.748099 1.682728 -0.133398 5 1 0 2.530144 1.341488 -1.385571 6 1 0 2.160468 1.037368 0.316424 7 6 0 -0.110149 -0.541901 -1.367530 8 1 0 -0.538169 -0.855303 -2.318742 9 1 0 -0.018526 0.544487 -1.363551 10 1 0 0.887681 -0.969888 -1.279851 11 8 0 -2.269350 -0.398614 -0.315653 12 1 0 -2.183151 0.545324 -0.539239 13 1 0 4.066090 -0.398948 -1.194162 14 8 0 -0.464098 -0.531196 1.029127 15 6 0 0.670298 -1.209652 1.539147 16 1 0 1.040789 -0.612679 2.370455 17 1 0 0.404804 -2.200582 1.911481 18 1 0 1.464780 -1.301101 0.795436 19 6 0 -1.224889 -2.493674 -0.208252 20 1 0 -1.753434 -2.785330 -1.113923 21 1 0 -0.279000 -3.031275 -0.179155 22 1 0 -1.824123 -2.776983 0.656673 23 8 0 -2.102054 2.360170 -0.736748 24 1 0 -1.722222 2.684600 -1.553500 25 1 0 -1.425209 2.501343 -0.048532 26 8 0 -0.233765 2.196058 1.264478 27 1 0 -0.515297 2.471303 2.137219 28 1 0 -0.308918 1.222076 1.252067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0109317 0.7324671 0.5606437 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4505155822 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4309747819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.000263 -0.000003 -0.003434 Ang= 0.39 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12192768. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1291 244. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 1000 73. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601080259 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021182 0.000063826 0.000089281 2 8 -0.000005755 0.000076794 -0.000016141 3 6 0.000053199 -0.000124127 -0.000001821 4 1 -0.000017748 0.000005845 0.000000533 5 1 -0.000003646 0.000012876 0.000008992 6 1 -0.000021414 -0.000005008 -0.000014573 7 6 0.000013444 -0.000014802 0.000009307 8 1 -0.000001762 0.000007775 0.000012920 9 1 0.000010485 0.000009403 -0.000014542 10 1 -0.000065089 0.000019093 -0.000029292 11 8 0.000074474 0.000002131 -0.000002687 12 1 0.000020462 -0.000094867 0.000023062 13 1 -0.000009525 0.000022235 0.000013277 14 8 0.000003067 -0.000100114 -0.000052626 15 6 -0.000047944 0.000081116 -0.000006592 16 1 -0.000000840 -0.000003364 -0.000021150 17 1 0.000015635 0.000009336 0.000007027 18 1 0.000022246 -0.000021550 0.000031141 19 6 -0.000022842 -0.000034443 -0.000046574 20 1 0.000006373 -0.000001806 0.000017184 21 1 -0.000028636 0.000017815 -0.000001805 22 1 0.000008415 0.000002867 -0.000011065 23 8 -0.000023631 0.000148398 -0.000023357 24 1 -0.000001932 -0.000039677 0.000002802 25 1 0.000012805 -0.000048425 0.000021404 26 8 -0.000071834 0.000015920 -0.000063163 27 1 0.000015455 -0.000021588 0.000012742 28 1 0.000045354 0.000014341 0.000055714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148398 RMS 0.000040008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113640 RMS 0.000022507 Search for a local minimum. Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.84D-06 DEPred=-9.08D-07 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 8.8996D-01 1.2120D-01 Trust test= 2.03D+00 RLast= 4.04D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 Eigenvalues --- 0.00090 0.00162 0.00179 0.00351 0.00472 Eigenvalues --- 0.00491 0.00699 0.00868 0.01140 0.01367 Eigenvalues --- 0.01749 0.01909 0.02210 0.02470 0.02902 Eigenvalues --- 0.03502 0.03968 0.04484 0.04730 0.05002 Eigenvalues --- 0.05322 0.05436 0.05592 0.05834 0.05882 Eigenvalues --- 0.06251 0.06672 0.06747 0.07061 0.07118 Eigenvalues --- 0.07415 0.07969 0.08224 0.08474 0.09181 Eigenvalues --- 0.09614 0.09812 0.10699 0.11090 0.11404 Eigenvalues --- 0.11561 0.12302 0.13026 0.13386 0.15610 Eigenvalues --- 0.15960 0.16007 0.16019 0.16054 0.16303 Eigenvalues --- 0.16701 0.17192 0.18594 0.20977 0.28194 Eigenvalues --- 0.30320 0.31999 0.32961 0.33139 0.33189 Eigenvalues --- 0.33512 0.33723 0.33779 0.33829 0.33869 Eigenvalues --- 0.33924 0.34104 0.35018 0.36680 0.41738 Eigenvalues --- 0.45119 0.47084 0.48481 0.49980 0.50368 Eigenvalues --- 0.54731 0.54828 0.55187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.05578766D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57018 -0.23613 -0.89979 0.56093 -0.04551 RFO-DIIS coefs: 0.53605 -1.07568 0.58994 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00177000 RMS(Int)= 0.00002120 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00002089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87863 0.00000 0.00008 -0.00007 0.00004 2.87867 R2 2.62704 -0.00008 0.00020 -0.00024 -0.00004 2.62700 R3 2.73171 -0.00005 0.00000 -0.00023 -0.00022 2.73149 R4 2.86961 0.00002 0.00003 0.00001 0.00004 2.86964 R5 2.67823 -0.00011 0.00011 -0.00026 -0.00015 2.67808 R6 5.10860 0.00002 0.00140 0.00026 0.00168 5.11029 R7 1.80777 -0.00002 0.00001 -0.00004 -0.00003 1.80774 R8 4.77198 -0.00002 -0.00066 -0.00019 -0.00089 4.77110 R9 2.06539 -0.00001 0.00001 -0.00005 -0.00005 2.06535 R10 2.06516 -0.00000 -0.00003 0.00001 -0.00002 2.06514 R11 2.05716 0.00001 0.00002 -0.00002 0.00000 2.05717 R12 2.05818 -0.00001 -0.00002 -0.00002 -0.00003 2.05814 R13 2.06028 0.00001 -0.00005 0.00004 -0.00001 2.06026 R14 2.05844 -0.00005 -0.00002 -0.00006 -0.00006 2.05837 R15 1.84036 -0.00004 -0.00007 -0.00009 -0.00016 1.84021 R16 3.45322 0.00005 0.00063 0.00102 0.00165 3.45487 R17 2.67733 -0.00006 0.00025 -0.00024 -0.00000 2.67733 R18 3.35273 0.00002 -0.00033 0.00055 0.00023 3.35296 R19 2.05686 -0.00002 -0.00001 -0.00003 -0.00005 2.05682 R20 2.06237 -0.00001 -0.00000 -0.00003 -0.00003 2.06233 R21 2.06376 -0.00001 -0.00010 -0.00001 -0.00015 2.06361 R22 2.05682 -0.00002 -0.00001 -0.00004 -0.00004 2.05678 R23 2.05674 -0.00003 -0.00001 -0.00006 -0.00007 2.05667 R24 2.05923 -0.00001 -0.00001 -0.00003 -0.00005 2.05918 R25 1.80922 -0.00001 -0.00001 -0.00002 -0.00002 1.80919 R26 1.84351 -0.00000 -0.00005 -0.00003 -0.00008 1.84343 R27 3.39979 -0.00002 0.00068 0.00004 0.00072 3.40051 R28 1.80930 0.00000 -0.00002 0.00001 -0.00001 1.80929 R29 1.84618 -0.00001 0.00002 -0.00002 0.00001 1.84618 A1 1.94195 -0.00000 0.00014 -0.00021 -0.00008 1.94187 A2 1.90853 -0.00000 0.00017 0.00014 0.00030 1.90883 A3 1.96330 -0.00001 -0.00009 0.00004 -0.00003 1.96327 A4 1.83840 0.00000 -0.00004 -0.00015 -0.00017 1.83823 A5 1.87216 -0.00001 -0.00016 0.00008 -0.00008 1.87208 A6 1.93545 0.00003 -0.00002 0.00008 0.00004 1.93549 A7 1.50945 -0.00004 0.00131 -0.00068 0.00063 1.51008 A8 1.89601 0.00002 0.00005 0.00008 0.00014 1.89615 A9 1.65904 -0.00004 0.00008 -0.00078 -0.00069 1.65835 A10 2.01278 0.00001 0.00054 0.00003 0.00061 2.01339 A11 0.85734 0.00001 -0.00034 0.00013 -0.00024 0.85709 A12 2.64476 0.00003 0.00038 0.00056 0.00093 2.64570 A13 1.94953 0.00002 0.00003 0.00008 0.00011 1.94964 A14 1.94999 0.00002 -0.00011 0.00009 -0.00002 1.94997 A15 1.87381 -0.00001 -0.00021 0.00015 -0.00006 1.87376 A16 1.90295 -0.00001 0.00015 -0.00005 0.00009 1.90304 A17 1.89578 0.00000 0.00006 -0.00002 0.00004 1.89582 A18 1.88997 -0.00001 0.00008 -0.00025 -0.00017 1.88980 A19 1.91381 -0.00000 -0.00014 -0.00004 -0.00018 1.91363 A20 1.91794 0.00002 0.00038 -0.00018 0.00020 1.91814 A21 1.94755 -0.00001 -0.00016 0.00020 0.00006 1.94761 A22 1.89964 -0.00001 -0.00006 -0.00001 -0.00006 1.89957 A23 1.89361 0.00000 -0.00005 0.00001 -0.00004 1.89357 A24 1.89045 -0.00001 0.00003 0.00000 0.00003 1.89048 A25 2.47002 -0.00003 -0.00135 -0.00014 -0.00148 2.46853 A26 1.92527 0.00002 0.00026 -0.00030 -0.00001 1.92526 A27 2.05500 0.00004 -0.00008 0.00016 0.00012 2.05512 A28 2.04432 -0.00003 -0.00095 -0.00017 -0.00104 2.04328 A29 1.93688 -0.00001 0.00037 -0.00004 0.00040 1.93728 A30 1.85963 -0.00000 0.00002 -0.00004 -0.00001 1.85963 A31 1.94211 0.00001 -0.00003 -0.00002 -0.00001 1.94210 A32 1.95782 -0.00000 -0.00031 0.00017 -0.00023 1.95759 A33 1.89677 -0.00000 0.00014 -0.00002 0.00011 1.89688 A34 1.89486 0.00000 -0.00004 -0.00003 -0.00002 1.89483 A35 1.91057 -0.00001 0.00022 -0.00007 0.00017 1.91074 A36 2.64187 -0.00002 -0.00181 -0.00038 -0.00217 2.63970 A37 1.89940 0.00001 -0.00003 0.00014 0.00011 1.89951 A38 1.94871 0.00000 0.00012 -0.00013 -0.00001 1.94870 A39 1.92111 -0.00000 -0.00003 -0.00007 -0.00011 1.92101 A40 1.88801 -0.00000 -0.00001 0.00006 0.00005 1.88806 A41 1.90049 -0.00000 -0.00002 0.00002 0.00000 1.90049 A42 1.90527 -0.00000 -0.00003 -0.00002 -0.00005 1.90523 A43 2.03349 -0.00003 -0.00046 -0.00043 -0.00089 2.03259 A44 1.66922 -0.00007 -0.00102 -0.00083 -0.00183 1.66739 A45 1.85202 0.00003 0.00007 -0.00012 -0.00003 1.85199 A46 2.82333 0.00001 0.00021 0.00007 0.00031 2.82364 A47 2.00616 -0.00000 0.00046 0.00021 0.00065 2.00681 A48 1.67997 0.00005 0.00068 0.00063 0.00135 1.68132 A49 1.84997 -0.00002 0.00007 -0.00021 -0.00015 1.84983 A50 3.18846 0.00003 -0.00029 0.00076 0.00050 3.18896 A51 3.10658 0.00002 0.00087 -0.00101 -0.00015 3.10643 A52 3.26501 -0.00004 -0.00008 -0.00034 -0.00043 3.26458 A53 3.02760 -0.00004 0.00012 -0.00076 -0.00060 3.02700 D1 -1.08417 0.00001 0.00118 -0.00022 0.00097 -1.08319 D2 1.00318 0.00001 0.00126 -0.00036 0.00091 1.00409 D3 3.10050 0.00001 0.00145 -0.00034 0.00111 3.10160 D4 -3.10768 0.00001 0.00105 0.00000 0.00104 -3.10663 D5 -1.02033 0.00001 0.00113 -0.00014 0.00098 -1.01935 D6 1.07699 0.00001 0.00131 -0.00012 0.00118 1.07816 D7 1.01699 -0.00002 0.00102 -0.00023 0.00079 1.01778 D8 3.10434 -0.00002 0.00110 -0.00037 0.00072 3.10506 D9 -1.08153 -0.00002 0.00128 -0.00035 0.00092 -1.08061 D10 -0.75669 0.00001 0.00089 0.00041 0.00131 -0.75538 D11 1.30951 0.00001 0.00114 0.00038 0.00153 1.31103 D12 -2.91080 0.00003 0.00102 0.00043 0.00145 -2.90935 D13 -1.30541 0.00000 0.00055 0.00017 0.00072 -1.30468 D14 1.07491 -0.00000 0.00015 0.00009 0.00022 1.07514 D15 2.88928 0.00001 0.00033 0.00042 0.00075 2.89004 D16 -1.01358 0.00001 -0.00008 0.00035 0.00025 -1.01333 D17 0.86945 0.00001 0.00054 0.00038 0.00093 0.87037 D18 -3.03341 0.00001 0.00014 0.00030 0.00042 -3.03299 D19 -1.12167 0.00001 0.00094 0.00017 0.00111 -1.12055 D20 0.96114 0.00001 0.00099 0.00025 0.00124 0.96238 D21 3.08006 0.00001 0.00101 0.00010 0.00110 3.08117 D22 1.01926 -0.00001 0.00095 -0.00001 0.00094 1.02020 D23 3.10207 -0.00001 0.00100 0.00008 0.00107 3.10314 D24 -1.06219 -0.00001 0.00101 -0.00008 0.00093 -1.06126 D25 3.01805 -0.00000 0.00081 -0.00010 0.00071 3.01876 D26 -1.18234 -0.00000 0.00085 -0.00001 0.00084 -1.18149 D27 0.93659 -0.00000 0.00087 -0.00017 0.00070 0.93729 D28 -3.12769 -0.00001 -0.00224 -0.00005 -0.00232 -3.13001 D29 -0.99077 0.00000 -0.00211 -0.00000 -0.00214 -0.99291 D30 1.07895 -0.00001 -0.00220 -0.00016 -0.00240 1.07655 D31 -1.11070 -0.00000 -0.00121 -0.00025 -0.00144 -1.11214 D32 1.02621 0.00001 -0.00108 -0.00019 -0.00126 1.02495 D33 3.09594 -0.00001 -0.00118 -0.00036 -0.00152 3.09442 D34 2.31043 -0.00002 -0.00211 -0.00020 -0.00229 2.30814 D35 -1.83584 -0.00001 -0.00198 -0.00014 -0.00211 -1.83795 D36 0.23388 -0.00002 -0.00208 -0.00031 -0.00237 0.23151 D37 -0.16800 0.00001 0.00022 0.00000 0.00023 -0.16778 D38 -2.06989 0.00001 -0.00048 0.00024 -0.00029 -2.07018 D39 1.57356 -0.00001 -0.00074 -0.00046 -0.00121 1.57236 D40 -0.47223 0.00001 -0.00203 0.00011 -0.00194 -0.47417 D41 -1.88438 0.00002 -0.00364 0.00031 -0.00335 -1.88773 D42 -3.03322 0.00001 -0.00373 0.00089 -0.00279 -3.03601 D43 -1.77788 0.00000 0.00039 0.00069 0.00107 -1.77681 D44 2.39496 0.00001 0.00070 0.00060 0.00129 2.39625 D45 0.33551 0.00002 0.00078 0.00060 0.00137 0.33688 D46 1.13485 -0.00002 -0.00167 -0.00088 -0.00256 1.13229 D47 -0.80665 -0.00001 -0.00094 -0.00026 -0.00122 -0.80787 D48 2.95972 -0.00002 -0.00246 -0.00024 -0.00272 2.95701 D49 -1.25861 -0.00002 -0.00229 -0.00030 -0.00260 -1.26120 D50 0.88848 -0.00002 -0.00225 -0.00028 -0.00255 0.88593 D51 0.53563 -0.00001 -0.00151 -0.00012 -0.00166 0.53397 D52 2.60049 -0.00000 -0.00135 -0.00018 -0.00154 2.59895 D53 -1.53562 -0.00001 -0.00131 -0.00015 -0.00149 -1.53711 D54 0.34167 -0.00000 -0.00075 -0.00011 -0.00081 0.34086 D55 2.39837 0.00001 -0.00008 0.00043 0.00039 2.39876 D56 2.75102 0.00002 -0.00099 -0.00043 -0.00144 2.74958 D57 -1.47547 0.00003 -0.00032 0.00011 -0.00024 -1.47571 D58 1.37606 0.00000 0.00445 -0.00013 0.00430 1.38036 D59 -0.67429 0.00000 0.00463 -0.00016 0.00446 -0.66983 D60 -2.74236 0.00001 0.00436 -0.00008 0.00424 -2.73812 D61 -0.01866 -0.00002 0.00014 -0.00069 -0.00054 -0.01920 D62 -2.10774 0.00003 0.00101 0.00014 0.00115 -2.10660 D63 -1.85695 0.00001 0.00043 -0.00029 0.00014 -1.85681 D64 0.07860 0.00001 0.00102 -0.00013 0.00090 0.07949 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009737 0.001800 NO RMS Displacement 0.001770 0.001200 NO Predicted change in Energy=-4.773870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083325 -0.879426 -0.233834 2 8 0 3.365942 -0.613854 -0.591956 3 6 0 3.035478 0.758754 -0.468921 4 1 0 3.897936 1.356317 -0.162997 5 1 0 2.634200 1.163376 -1.401402 6 1 0 2.266634 0.840285 0.297429 7 6 0 -0.164579 -0.480357 -1.381515 8 1 0 -0.637357 -0.726131 -2.331391 9 1 0 0.024386 0.592913 -1.349638 10 1 0 0.792210 -0.998140 -1.327603 11 8 0 -2.282050 -0.176982 -0.280102 12 1 0 -2.116401 0.761369 -0.480943 13 1 0 4.010983 -0.711545 -1.291589 14 8 0 -0.471091 -0.507867 1.021720 15 6 0 0.608336 -1.297889 1.488597 16 1 0 1.047422 -0.758976 2.326114 17 1 0 0.263074 -2.271154 1.841544 18 1 0 1.376106 -1.438893 0.724955 19 6 0 -1.426773 -2.358514 -0.252172 20 1 0 -1.995367 -2.576035 -1.154392 21 1 0 -0.532261 -2.978447 -0.256860 22 1 0 -2.033264 -2.612295 0.616822 23 8 0 -1.878635 2.567611 -0.633923 24 1 0 -1.485721 2.878560 -1.449714 25 1 0 -1.179434 2.628181 0.043614 26 8 0 0.003777 2.181039 1.323526 27 1 0 -0.235414 2.455528 2.209037 28 1 0 -0.157326 1.218127 1.287558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.471549 0.000000 3 C 4.438855 1.417179 0.000000 4 H 5.460451 2.085330 1.092935 0.000000 5 H 4.399573 2.085473 1.092824 1.779861 0.000000 6 H 3.802876 2.028301 1.088605 1.771844 1.767914 7 C 1.523326 3.620194 3.550857 4.621925 3.245831 8 H 2.149914 4.366307 4.377601 5.441269 3.890783 9 H 2.154025 3.632680 3.141630 4.122535 2.671935 10 H 2.174409 2.704247 2.975948 4.067593 2.840867 11 O 1.390148 5.673440 5.402533 6.368434 5.217604 12 H 1.954614 5.653287 5.151894 6.052050 4.855622 13 H 5.205670 0.956613 1.946836 2.358506 2.328716 14 O 1.445442 4.163893 4.015267 4.895624 4.278715 15 C 2.450224 3.521505 3.735329 4.538066 4.302795 16 H 3.332855 3.729842 3.750745 4.335385 4.484158 17 H 2.838466 4.277424 4.712199 5.512618 5.285351 18 H 2.698348 2.524755 3.001417 3.867982 3.588314 19 C 1.518551 5.111693 5.447570 6.493108 5.496903 20 H 2.134884 5.736735 6.074544 7.153830 5.956266 21 H 2.170274 4.571605 5.171112 6.198842 5.337710 22 H 2.151474 5.882716 6.183443 7.178938 6.333573 23 O 3.560148 6.134254 5.239055 5.920961 4.788171 24 H 3.970233 6.039150 5.088887 5.740786 4.462952 25 H 3.519875 5.619180 4.639281 5.238322 4.333305 26 O 3.601889 4.773327 3.798286 4.249046 3.921734 27 H 4.220011 5.498767 4.555134 4.890746 4.789532 28 H 2.751696 4.393420 3.672906 4.309102 3.876354 6 7 8 9 10 6 H 0.000000 7 C 3.236316 0.000000 8 H 4.218709 1.089122 0.000000 9 H 2.793152 1.090244 1.772461 0.000000 10 H 2.862597 1.089243 1.767834 1.766774 0.000000 11 O 4.696690 2.405999 2.685958 2.656369 3.350020 12 H 4.452312 2.482443 2.797210 2.316458 3.503245 13 H 2.824165 4.182924 4.763241 4.194990 3.231708 14 O 3.136438 2.422859 3.364318 2.660931 2.712124 15 C 2.956454 3.082743 4.058444 3.460017 2.838071 16 H 2.856514 3.910637 4.952969 4.047883 3.670420 17 H 4.009937 3.711867 4.539962 4.294590 3.456016 18 H 2.484042 2.780237 3.728714 3.203017 2.179034 19 C 4.916872 2.529036 2.758805 3.467163 2.816212 20 H 5.651873 2.791995 2.579082 3.762945 3.207856 21 H 4.766944 2.764144 3.063928 3.776061 2.611959 22 H 5.523717 3.468501 3.768041 4.286520 3.790725 23 O 4.586319 3.575890 3.907800 2.834284 4.508790 24 H 4.613810 3.610040 3.806688 2.741281 4.498076 25 H 3.890550 3.567061 4.145588 2.744567 4.349462 26 O 2.823299 3.798502 4.713927 3.109401 4.213941 27 H 3.538856 4.638588 5.558777 4.025047 5.048927 28 H 2.645506 3.163676 4.136104 2.716379 3.557039 11 12 13 14 15 11 O 0.000000 12 H 0.973796 0.000000 13 H 6.396181 6.353854 0.000000 14 O 2.254728 2.564372 5.047957 0.000000 15 C 3.569183 3.942566 4.432972 1.416783 0.000000 16 H 4.268075 4.494529 4.676827 2.017518 1.088420 17 H 3.919770 4.500227 5.127936 2.078531 1.091340 18 H 3.998083 4.300343 3.396772 2.089741 1.092018 19 C 2.343366 3.203373 5.775992 2.441521 2.880429 20 H 2.569441 3.406823 6.290580 3.366927 3.924069 21 H 3.303106 4.067670 5.181754 2.782494 2.678032 22 H 2.607129 3.548748 6.617236 2.651971 3.076639 23 O 2.796556 1.828236 6.772960 3.765753 5.062827 24 H 3.367265 2.412214 6.567162 4.313392 5.519192 25 H 3.031417 2.153614 6.314821 3.360541 4.549519 26 O 3.654708 3.125177 5.591383 2.747144 3.534923 27 H 4.161087 3.693817 6.349537 3.201090 3.913961 28 H 2.986359 2.678470 5.267868 1.774309 2.637611 16 17 18 19 20 16 H 0.000000 17 H 1.771072 0.000000 18 H 1.770319 1.782771 0.000000 19 C 3.915064 2.692000 3.107509 0.000000 20 H 4.967312 3.764192 4.023912 1.088400 0.000000 21 H 3.754091 2.352896 2.641222 1.088343 1.763003 22 H 3.980842 2.624784 3.607267 1.089674 1.771990 23 O 5.328209 5.841961 5.337786 4.961514 5.171229 24 H 5.822830 6.356904 5.617796 5.372572 5.486307 25 H 4.652045 5.414505 4.851402 5.001579 5.402298 26 O 3.276898 4.489722 3.917331 5.013666 5.724195 27 H 3.463006 4.767082 4.468335 5.536415 6.302913 28 H 2.537508 3.557909 3.118924 4.095684 4.872081 21 22 23 24 25 21 H 0.000000 22 H 1.774936 0.000000 23 O 5.719585 5.331014 0.000000 24 H 6.052811 5.892357 0.957385 0.000000 25 H 5.651848 5.340429 0.975503 1.544839 0.000000 26 O 5.422661 5.255951 2.743086 3.224283 1.799472 27 H 5.974684 5.608052 3.285599 3.889560 2.368553 28 H 4.487430 4.317541 2.911375 3.466169 2.140176 26 27 28 26 O 0.000000 27 H 0.957437 0.000000 28 H 0.976959 1.544793 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013459 -0.990511 -0.225980 2 8 0 3.400731 -0.336128 -0.511399 3 6 0 2.946651 1.004031 -0.432778 4 1 0 3.745920 1.684426 -0.128249 5 1 0 2.529971 1.346372 -1.383275 6 1 0 2.158127 1.036316 0.317054 7 6 0 -0.110773 -0.540861 -1.367686 8 1 0 -0.540255 -0.852940 -2.318654 9 1 0 -0.019032 0.545504 -1.362465 10 1 0 0.887107 -0.969075 -1.282126 11 8 0 -2.268894 -0.399962 -0.313414 12 1 0 -2.183584 0.543870 -0.537425 13 1 0 4.066054 -0.393863 -1.196323 14 8 0 -0.462566 -0.532652 1.029483 15 6 0 0.673308 -1.210059 1.537601 16 1 0 1.045372 -0.612099 2.367463 17 1 0 0.409151 -2.200781 1.911383 18 1 0 1.466015 -1.301581 0.792120 19 6 0 -1.223094 -2.494427 -0.209091 20 1 0 -1.751485 -2.785726 -1.114940 21 1 0 -0.276919 -3.031471 -0.180358 22 1 0 -1.822118 -2.778716 0.655628 23 8 0 -2.104887 2.359521 -0.736591 24 1 0 -1.724731 2.682953 -1.553572 25 1 0 -1.427849 2.500380 -0.048561 26 8 0 -0.235811 2.195019 1.264413 27 1 0 -0.516557 2.470089 2.137456 28 1 0 -0.309572 1.220921 1.252514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0110771 0.7325182 0.5606329 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4694523673 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4499049226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000217 -0.000169 -0.000408 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12216972. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1999. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1999 84. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1999. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 2005 108. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601081253 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008688 0.000031932 0.000064825 2 8 -0.000003907 0.000029570 -0.000006587 3 6 0.000006150 -0.000105755 -0.000008794 4 1 -0.000003015 0.000012928 0.000000948 5 1 -0.000005324 0.000018545 -0.000002346 6 1 -0.000005273 0.000008318 -0.000005345 7 6 0.000003556 -0.000021975 0.000018514 8 1 -0.000001679 0.000002144 0.000000827 9 1 0.000009924 0.000015697 -0.000002597 10 1 -0.000038239 0.000018928 -0.000024324 11 8 0.000037902 -0.000004679 -0.000013691 12 1 0.000006851 -0.000042201 0.000006804 13 1 0.000003663 0.000027600 0.000005890 14 8 0.000025540 -0.000065974 -0.000033093 15 6 -0.000081046 0.000098893 -0.000028071 16 1 0.000006902 -0.000007382 0.000001154 17 1 0.000012541 -0.000009192 0.000000890 18 1 0.000065641 -0.000048672 0.000025864 19 6 -0.000009232 -0.000014406 -0.000023477 20 1 0.000000590 -0.000001632 0.000004332 21 1 -0.000004117 0.000003457 -0.000003909 22 1 0.000000663 -0.000000783 0.000002794 23 8 -0.000035381 0.000107479 -0.000015144 24 1 0.000004500 -0.000031729 -0.000008303 25 1 0.000031722 -0.000036469 0.000046223 26 8 -0.000071550 -0.000004482 -0.000056007 27 1 0.000013016 -0.000005826 0.000014761 28 1 0.000038293 0.000025667 0.000037863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107479 RMS 0.000032524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067356 RMS 0.000014668 Search for a local minimum. Step number 24 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -9.95D-07 DEPred=-4.77D-07 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.46D-02 DXMaxT set to 5.29D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 Eigenvalues --- 0.00087 0.00163 0.00204 0.00352 0.00467 Eigenvalues --- 0.00480 0.00692 0.00872 0.01017 0.01239 Eigenvalues --- 0.01635 0.01863 0.02163 0.02436 0.02791 Eigenvalues --- 0.03331 0.03879 0.04501 0.04731 0.04986 Eigenvalues --- 0.05251 0.05449 0.05598 0.05831 0.05890 Eigenvalues --- 0.06240 0.06569 0.06758 0.06883 0.07065 Eigenvalues --- 0.07355 0.07924 0.08230 0.08378 0.09180 Eigenvalues --- 0.09466 0.09718 0.10660 0.11075 0.11400 Eigenvalues --- 0.11654 0.12038 0.12812 0.13424 0.15607 Eigenvalues --- 0.15966 0.16006 0.16019 0.16066 0.16409 Eigenvalues --- 0.16873 0.17114 0.18166 0.20962 0.28196 Eigenvalues --- 0.30240 0.32068 0.33046 0.33149 0.33186 Eigenvalues --- 0.33513 0.33728 0.33776 0.33831 0.33857 Eigenvalues --- 0.33921 0.34161 0.35067 0.36683 0.40952 Eigenvalues --- 0.43905 0.46901 0.48621 0.50019 0.50258 Eigenvalues --- 0.54723 0.54832 0.55121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.35539233D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78868 -0.67850 -0.07598 -0.33791 0.31039 RFO-DIIS coefs: -0.04777 -0.05242 0.31518 -0.22167 0.00000 Iteration 1 RMS(Cart)= 0.00274722 RMS(Int)= 0.00000963 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87867 0.00000 0.00006 -0.00004 0.00000 2.87867 R2 2.62700 -0.00003 -0.00001 0.00001 -0.00001 2.62699 R3 2.73149 -0.00002 -0.00042 0.00002 -0.00040 2.73109 R4 2.86964 0.00002 0.00009 -0.00002 0.00007 2.86972 R5 2.67808 -0.00007 -0.00029 -0.00000 -0.00030 2.67778 R6 5.11029 0.00002 0.00918 0.00004 0.00922 5.11950 R7 1.80774 -0.00001 -0.00004 0.00001 -0.00003 1.80771 R8 4.77110 -0.00002 0.00506 -0.00039 0.00467 4.77577 R9 2.06535 0.00001 -0.00003 0.00004 0.00001 2.06535 R10 2.06514 0.00001 -0.00000 0.00005 0.00005 2.06519 R11 2.05717 0.00000 0.00001 -0.00001 -0.00000 2.05716 R12 2.05814 -0.00000 -0.00005 0.00003 -0.00001 2.05813 R13 2.06026 0.00002 -0.00004 0.00007 0.00004 2.06030 R14 2.05837 -0.00002 -0.00009 -0.00001 -0.00011 2.05827 R15 1.84021 -0.00000 -0.00022 0.00007 -0.00014 1.84007 R16 3.45487 0.00004 0.00210 0.00014 0.00224 3.45711 R17 2.67733 -0.00004 -0.00014 -0.00002 -0.00016 2.67717 R18 3.35296 0.00002 0.00112 -0.00008 0.00104 3.35400 R19 2.05682 0.00000 -0.00006 0.00005 -0.00001 2.05681 R20 2.06233 0.00000 -0.00002 0.00004 0.00002 2.06236 R21 2.06361 0.00002 -0.00012 0.00016 0.00005 2.06366 R22 2.05678 -0.00000 -0.00006 0.00003 -0.00003 2.05675 R23 2.05667 -0.00001 -0.00009 0.00007 -0.00002 2.05665 R24 2.05918 0.00000 -0.00006 0.00005 -0.00001 2.05918 R25 1.80919 0.00000 -0.00003 0.00003 -0.00001 1.80919 R26 1.84343 0.00002 -0.00009 0.00008 -0.00001 1.84343 R27 3.40051 -0.00003 0.00102 -0.00059 0.00044 3.40095 R28 1.80929 0.00001 -0.00000 0.00002 0.00002 1.80931 R29 1.84618 -0.00001 -0.00009 -0.00002 -0.00011 1.84608 A1 1.94187 -0.00000 -0.00014 -0.00003 -0.00017 1.94170 A2 1.90883 -0.00001 0.00019 -0.00002 0.00016 1.90899 A3 1.96327 -0.00000 -0.00004 -0.00006 -0.00010 1.96316 A4 1.83823 0.00001 -0.00010 0.00017 0.00006 1.83829 A5 1.87208 -0.00000 -0.00018 0.00017 -0.00001 1.87207 A6 1.93549 0.00001 0.00027 -0.00021 0.00007 1.93556 A7 1.51008 -0.00004 -0.00052 -0.00061 -0.00112 1.50896 A8 1.89615 0.00000 0.00019 -0.00017 -0.00001 1.89614 A9 1.65835 -0.00003 -0.00185 -0.00048 -0.00234 1.65601 A10 2.01339 0.00002 0.00207 0.00005 0.00211 2.01550 A11 0.85709 0.00000 -0.00092 0.00006 -0.00086 0.85623 A12 2.64570 0.00002 0.00213 0.00047 0.00259 2.64829 A13 1.94964 0.00001 0.00023 -0.00005 0.00018 1.94982 A14 1.94997 0.00002 0.00004 0.00008 0.00011 1.95008 A15 1.87376 0.00001 -0.00014 0.00021 0.00006 1.87382 A16 1.90304 -0.00001 0.00002 -0.00006 -0.00004 1.90301 A17 1.89582 -0.00001 0.00001 -0.00012 -0.00011 1.89571 A18 1.88980 -0.00001 -0.00018 -0.00006 -0.00023 1.88956 A19 1.91363 0.00000 -0.00017 0.00004 -0.00013 1.91350 A20 1.91814 0.00001 0.00014 -0.00001 0.00013 1.91827 A21 1.94761 0.00000 0.00006 0.00007 0.00011 1.94772 A22 1.89957 -0.00000 -0.00005 0.00003 -0.00002 1.89955 A23 1.89357 -0.00000 -0.00007 -0.00004 -0.00011 1.89346 A24 1.89048 -0.00000 0.00009 -0.00009 0.00001 1.89049 A25 2.46853 -0.00001 -0.00307 -0.00020 -0.00328 2.46525 A26 1.92526 0.00002 0.00001 0.00013 0.00012 1.92538 A27 2.05512 0.00002 0.00038 -0.00001 0.00036 2.05548 A28 2.04328 -0.00001 0.00047 -0.00024 0.00018 2.04347 A29 1.93728 -0.00000 0.00105 0.00027 0.00131 1.93859 A30 1.85963 0.00000 -0.00001 0.00010 0.00008 1.85971 A31 1.94210 0.00001 0.00010 -0.00013 -0.00002 1.94207 A32 1.95759 0.00001 -0.00008 0.00040 0.00032 1.95792 A33 1.89688 -0.00000 0.00006 -0.00009 -0.00003 1.89685 A34 1.89483 0.00000 -0.00011 -0.00004 -0.00016 1.89467 A35 1.91074 -0.00002 0.00004 -0.00024 -0.00020 1.91054 A36 2.63970 -0.00001 -0.00440 -0.00025 -0.00464 2.63505 A37 1.89951 0.00000 0.00006 0.00001 0.00008 1.89958 A38 1.94870 -0.00000 0.00002 -0.00004 -0.00002 1.94868 A39 1.92101 -0.00000 -0.00006 -0.00004 -0.00010 1.92091 A40 1.88806 -0.00000 0.00006 0.00001 0.00006 1.88812 A41 1.90049 -0.00000 -0.00002 0.00004 0.00002 1.90051 A42 1.90523 0.00000 -0.00006 0.00002 -0.00004 1.90519 A43 2.03259 -0.00003 0.00016 -0.00058 -0.00042 2.03217 A44 1.66739 -0.00005 -0.00147 -0.00037 -0.00184 1.66555 A45 1.85199 0.00001 0.00002 -0.00005 -0.00003 1.85196 A46 2.82364 0.00001 -0.00005 0.00026 0.00021 2.82385 A47 2.00681 0.00000 -0.00026 0.00024 -0.00001 2.00680 A48 1.68132 0.00004 0.00125 0.00047 0.00171 1.68303 A49 1.84983 -0.00001 -0.00024 0.00011 -0.00013 1.84970 A50 3.18896 0.00001 0.00032 0.00012 0.00042 3.18939 A51 3.10643 0.00002 0.00037 0.00012 0.00050 3.10693 A52 3.26458 -0.00002 -0.00083 0.00040 -0.00042 3.26416 A53 3.02700 -0.00003 -0.00076 -0.00024 -0.00102 3.02598 D1 -1.08319 0.00001 0.00093 0.00029 0.00121 -1.08198 D2 1.00409 0.00001 0.00084 0.00035 0.00119 1.00528 D3 3.10160 0.00001 0.00109 0.00027 0.00136 3.10296 D4 -3.10663 0.00001 0.00102 0.00012 0.00115 -3.10549 D5 -1.01935 0.00001 0.00093 0.00018 0.00112 -1.01823 D6 1.07816 0.00001 0.00118 0.00010 0.00129 1.07945 D7 1.01778 -0.00001 0.00056 0.00045 0.00101 1.01879 D8 3.10506 -0.00000 0.00047 0.00051 0.00098 3.10604 D9 -1.08061 -0.00000 0.00073 0.00043 0.00116 -1.07945 D10 -0.75538 0.00001 0.00044 0.00029 0.00073 -0.75465 D11 1.31103 -0.00000 0.00054 0.00035 0.00087 1.31191 D12 -2.90935 0.00002 0.00071 0.00027 0.00097 -2.90838 D13 -1.30468 0.00000 -0.00028 0.00023 -0.00004 -1.30473 D14 1.07514 0.00001 0.00255 0.00037 0.00292 1.07806 D15 2.89004 0.00001 -0.00016 0.00019 0.00004 2.89007 D16 -1.01333 0.00001 0.00267 0.00033 0.00300 -1.01033 D17 0.87037 0.00000 -0.00001 -0.00000 -0.00001 0.87036 D18 -3.03299 0.00001 0.00282 0.00013 0.00295 -3.03004 D19 -1.12055 0.00000 0.00096 -0.00002 0.00093 -1.11962 D20 0.96238 0.00000 0.00108 -0.00002 0.00105 0.96343 D21 3.08117 0.00000 0.00098 -0.00005 0.00092 3.08209 D22 1.02020 -0.00001 0.00062 0.00002 0.00065 1.02085 D23 3.10314 -0.00001 0.00075 0.00002 0.00077 3.10390 D24 -1.06126 -0.00001 0.00065 -0.00001 0.00064 -1.06062 D25 3.01876 0.00000 0.00054 0.00021 0.00074 3.01950 D26 -1.18149 0.00000 0.00066 0.00020 0.00086 -1.18063 D27 0.93729 0.00000 0.00056 0.00018 0.00073 0.93803 D28 -3.13001 -0.00001 -0.00121 -0.00011 -0.00132 -3.13133 D29 -0.99291 -0.00000 -0.00099 -0.00017 -0.00116 -0.99407 D30 1.07655 -0.00001 -0.00128 -0.00006 -0.00134 1.07521 D31 -1.11214 0.00000 0.00082 -0.00028 0.00052 -1.11162 D32 1.02495 0.00000 0.00105 -0.00034 0.00069 1.02565 D33 3.09442 0.00000 0.00076 -0.00024 0.00051 3.09493 D34 2.30814 -0.00000 -0.00050 -0.00015 -0.00063 2.30751 D35 -1.83795 -0.00000 -0.00027 -0.00020 -0.00046 -1.83841 D36 0.23151 -0.00000 -0.00056 -0.00010 -0.00064 0.23087 D37 -0.16778 -0.00001 0.00148 0.00015 0.00163 -0.16614 D38 -2.07018 0.00001 0.00134 0.00062 0.00197 -2.06821 D39 1.57236 -0.00001 -0.00034 0.00003 -0.00032 1.57204 D40 -0.47417 -0.00000 -0.00159 0.00030 -0.00127 -0.47544 D41 -1.88773 0.00003 -0.00234 0.00067 -0.00165 -1.88938 D42 -3.03601 0.00001 -0.00196 0.00122 -0.00077 -3.03678 D43 -1.77681 0.00000 0.00143 0.00000 0.00145 -1.77537 D44 2.39625 0.00000 0.00166 -0.00007 0.00160 2.39785 D45 0.33688 0.00001 0.00171 -0.00003 0.00169 0.33857 D46 1.13229 -0.00001 -0.00377 -0.00047 -0.00423 1.12806 D47 -0.80787 0.00000 -0.00299 -0.00000 -0.00298 -0.81085 D48 2.95701 -0.00001 -0.00197 0.00000 -0.00197 2.95504 D49 -1.26120 -0.00000 -0.00185 -0.00011 -0.00197 -1.26317 D50 0.88593 -0.00001 -0.00178 -0.00023 -0.00201 0.88391 D51 0.53397 -0.00000 -0.00441 0.00007 -0.00433 0.52964 D52 2.59895 -0.00000 -0.00429 -0.00004 -0.00433 2.59462 D53 -1.53711 -0.00001 -0.00422 -0.00016 -0.00437 -1.54148 D54 0.34086 -0.00001 -0.00438 -0.00029 -0.00469 0.33617 D55 2.39876 0.00001 -0.00442 0.00014 -0.00429 2.39447 D56 2.74958 0.00001 -0.00205 -0.00026 -0.00230 2.74727 D57 -1.47571 0.00002 -0.00209 0.00018 -0.00191 -1.47762 D58 1.38036 -0.00001 0.00275 -0.00052 0.00223 1.38259 D59 -0.66983 -0.00001 0.00288 -0.00085 0.00203 -0.66780 D60 -2.73812 0.00000 0.00286 -0.00058 0.00228 -2.73584 D61 -0.01920 -0.00001 -0.00163 -0.00026 -0.00189 -0.02109 D62 -2.10660 0.00003 -0.00124 0.00052 -0.00072 -2.10732 D63 -1.85681 -0.00000 0.00410 -0.00020 0.00390 -1.85291 D64 0.07949 0.00002 0.00443 0.00025 0.00467 0.08417 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009145 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-4.315076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082964 -0.879346 -0.233353 2 8 0 3.368371 -0.613162 -0.593573 3 6 0 3.034029 0.758041 -0.467200 4 1 0 3.894399 1.357316 -0.158741 5 1 0 2.632448 1.164151 -1.398932 6 1 0 2.264138 0.835445 0.298525 7 6 0 -0.165519 -0.481340 -1.382447 8 1 0 -0.640460 -0.725941 -2.331539 9 1 0 0.025394 0.591605 -1.350562 10 1 0 0.790410 -1.000802 -1.330597 11 8 0 -2.281124 -0.175861 -0.278334 12 1 0 -2.115080 0.762088 -0.480362 13 1 0 4.014762 -0.707120 -1.292451 14 8 0 -0.468907 -0.508126 1.021164 15 6 0 0.610397 -1.298651 1.487216 16 1 0 1.052069 -0.758782 2.322748 17 1 0 0.264562 -2.270773 1.842782 18 1 0 1.376517 -1.442395 0.722393 19 6 0 -1.427754 -2.358169 -0.251063 20 1 0 -1.997019 -2.575528 -1.152878 21 1 0 -0.533796 -2.978883 -0.255921 22 1 0 -2.033996 -2.611048 0.618364 23 8 0 -1.877035 2.569231 -0.636430 24 1 0 -1.482260 2.878252 -1.452051 25 1 0 -1.178702 2.629270 0.042042 26 8 0 0.001689 2.181780 1.324761 27 1 0 -0.239762 2.455722 2.209838 28 1 0 -0.157317 1.218584 1.288570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.473812 0.000000 3 C 4.436818 1.417022 0.000000 4 H 5.457323 2.085322 1.092938 0.000000 5 H 4.397584 2.085432 1.092849 1.779862 0.000000 6 H 3.798223 2.028209 1.088604 1.771777 1.767784 7 C 1.523328 3.623269 3.551176 4.621802 3.246003 8 H 2.149820 4.370808 4.379478 5.442973 3.892830 9 H 2.154138 3.633178 3.140050 4.120188 2.669621 10 H 2.174448 2.709124 2.978727 4.070469 2.843378 11 O 1.390145 5.675156 5.399879 6.364120 5.214840 12 H 1.954631 5.654411 5.149128 6.047444 4.852262 13 H 5.209430 0.956598 1.946683 2.358322 2.328903 14 O 1.445228 4.164506 4.011105 4.889835 4.274550 15 C 2.450234 3.522215 3.731449 4.532991 4.299294 16 H 3.332651 3.727115 3.743358 4.326026 4.477296 17 H 2.839407 4.279852 4.709530 5.508615 5.283398 18 H 2.698058 2.527227 3.000733 3.867106 3.587683 19 C 1.518588 5.115190 5.446557 6.491430 5.496324 20 H 2.134960 5.740305 6.074066 7.152927 5.956316 21 H 2.170288 4.575757 5.170939 6.198466 5.338193 22 H 2.151436 5.886077 6.181755 7.176188 6.332244 23 O 3.561700 6.135450 5.237137 5.916619 4.784464 24 H 3.970416 6.037845 5.085479 5.735361 4.457777 25 H 3.520710 5.620786 4.637664 5.233979 4.329877 26 O 3.602039 4.777682 3.799111 4.246612 3.921092 27 H 4.219343 5.504161 4.557013 4.889577 4.789673 28 H 2.752160 4.396388 3.671446 4.304691 3.874070 6 7 8 9 10 6 H 0.000000 7 C 3.234629 0.000000 8 H 4.218038 1.089116 0.000000 9 H 2.791221 1.090264 1.772457 0.000000 10 H 2.863166 1.089188 1.767716 1.766750 0.000000 11 O 4.692005 2.405861 2.685147 2.656822 3.349941 12 H 4.448550 2.482067 2.795637 2.316882 3.503220 13 H 2.824075 4.187342 4.769816 4.195846 3.237924 14 O 3.130004 2.422830 3.364148 2.660606 2.712819 15 C 2.949951 3.083019 4.059005 3.459519 2.839223 16 H 2.847482 3.909983 4.952587 4.046086 3.670691 17 H 4.003951 3.713373 4.542084 4.295096 3.458277 18 H 2.481148 2.780620 3.729343 3.203096 2.180205 19 C 4.912360 2.528982 2.759054 3.467232 2.815686 20 H 5.647899 2.791543 2.578850 3.762972 3.206416 21 H 4.762871 2.764490 3.065178 3.776150 2.611753 22 H 5.518566 3.468444 3.767957 4.286577 3.790595 23 O 4.585790 3.576564 3.906490 2.835529 4.510240 24 H 4.612274 3.609087 3.804251 2.740817 4.497426 25 H 3.890595 3.568137 4.145000 2.746138 4.351892 26 O 2.825677 3.801202 4.715477 3.112325 4.219222 27 H 3.542306 4.640728 5.559464 4.027616 5.054057 28 H 2.643942 3.166092 4.137607 2.718732 3.561446 11 12 13 14 15 11 O 0.000000 12 H 0.973722 0.000000 13 H 6.399129 6.355551 0.000000 14 O 2.254601 2.564744 5.049327 0.000000 15 C 3.569134 3.942871 4.434654 1.416697 0.000000 16 H 4.267975 4.494587 4.674386 2.017503 1.088415 17 H 3.920243 4.500882 5.132124 2.078450 1.091353 18 H 3.997987 4.300885 3.400083 2.089907 1.092042 19 C 2.343386 3.203280 5.781992 2.441436 2.880669 20 H 2.569814 3.406743 6.296978 3.366858 3.924172 21 H 3.303118 4.067640 5.188900 2.782049 2.677851 22 H 2.606775 3.548496 6.622962 2.652175 3.077354 23 O 2.797686 1.829423 6.773339 3.768364 5.065343 24 H 3.367996 2.413046 6.564878 4.314074 5.519512 25 H 3.030963 2.153156 6.315413 3.362401 4.551699 26 O 3.652344 3.123253 5.594667 2.747585 3.536992 27 H 4.157329 3.690852 6.353785 3.201538 3.916665 28 H 2.984999 2.677750 5.270318 1.774858 2.639188 16 17 18 19 20 16 H 0.000000 17 H 1.771059 0.000000 18 H 1.770235 1.782673 0.000000 19 C 3.915618 2.693652 3.106475 0.000000 20 H 4.967643 3.765847 4.022607 1.088383 0.000000 21 H 3.754111 2.354432 2.639543 1.088333 1.763022 22 H 3.982413 2.626472 3.606684 1.089670 1.771984 23 O 5.330297 5.844533 5.340894 4.962825 5.172007 24 H 5.822367 6.357654 5.618612 5.372658 5.486182 25 H 4.653693 5.416280 4.854943 5.002248 5.402536 26 O 3.278137 4.490286 3.922709 5.013748 5.724116 27 H 3.466210 4.767475 4.474390 5.535423 6.301530 28 H 2.538133 3.558193 3.123141 4.096052 4.872418 21 22 23 24 25 21 H 0.000000 22 H 1.774902 0.000000 23 O 5.721070 5.332395 0.000000 24 H 6.052796 5.892661 0.957381 0.000000 25 H 5.652969 5.340844 0.975499 1.544815 0.000000 26 O 5.423812 5.254923 2.743355 3.224572 1.799705 27 H 5.975061 5.605731 3.285543 3.889957 2.368769 28 H 4.488420 4.317080 2.913298 3.467128 2.141750 26 27 28 26 O 0.000000 27 H 0.957447 0.000000 28 H 0.976903 1.544682 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012574 -0.991447 -0.225666 2 8 0 3.403074 -0.332334 -0.513084 3 6 0 2.944007 1.005737 -0.430781 4 1 0 3.740395 1.688337 -0.123637 5 1 0 2.526550 1.349441 -1.380474 6 1 0 2.154814 1.032900 0.318548 7 6 0 -0.111484 -0.541900 -1.368676 8 1 0 -0.542987 -0.853108 -2.319007 9 1 0 -0.018736 0.544398 -1.363108 10 1 0 0.886114 -0.971055 -1.285285 11 8 0 -2.268092 -0.400865 -0.311643 12 1 0 -2.183168 0.542709 -0.536567 13 1 0 4.069425 -0.385436 -1.197363 14 8 0 -0.460192 -0.533641 1.028915 15 6 0 0.676233 -1.210712 1.536009 16 1 0 1.050316 -0.611516 2.364063 17 1 0 0.412235 -2.200615 1.912104 18 1 0 1.467631 -1.304238 0.789352 19 6 0 -1.222250 -2.495393 -0.208585 20 1 0 -1.751094 -2.786803 -1.114113 21 1 0 -0.276077 -3.032439 -0.180178 22 1 0 -1.820844 -2.779516 0.656482 23 8 0 -2.105825 2.359324 -0.738347 24 1 0 -1.723951 2.681569 -1.554992 25 1 0 -1.429730 2.500013 -0.049361 26 8 0 -0.240227 2.194821 1.266267 27 1 0 -0.523389 2.468643 2.138933 28 1 0 -0.311008 1.220564 1.253928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0107039 0.7324032 0.5605224 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4340268176 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4144765981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000038 -0.000434 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12168588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1291 243. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1941 340. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601081968 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009218 -0.000016790 -0.000016102 2 8 -0.000008487 -0.000034870 -0.000001165 3 6 -0.000042675 -0.000005380 -0.000012562 4 1 0.000004664 0.000005936 -0.000000178 5 1 0.000009552 0.000010189 -0.000003344 6 1 0.000008098 0.000008487 0.000001796 7 6 -0.000012311 0.000001716 0.000001045 8 1 -0.000000414 -0.000000488 -0.000004781 9 1 -0.000001012 0.000003980 0.000007081 10 1 0.000012798 0.000008519 -0.000005653 11 8 0.000002970 -0.000013667 0.000009798 12 1 0.000013882 -0.000002942 -0.000013203 13 1 0.000008853 0.000015637 -0.000003845 14 8 0.000050492 0.000011860 0.000018886 15 6 -0.000057538 0.000030688 -0.000019961 16 1 0.000003357 -0.000004496 0.000008159 17 1 0.000008394 -0.000011900 -0.000003429 18 1 0.000041558 -0.000023136 0.000013707 19 6 -0.000009989 0.000008211 0.000005196 20 1 -0.000003255 -0.000003759 -0.000003744 21 1 0.000003941 0.000000389 -0.000006456 22 1 -0.000001401 -0.000004658 0.000004825 23 8 -0.000020475 0.000067445 0.000002425 24 1 0.000005764 -0.000029754 -0.000011824 25 1 0.000020402 -0.000037732 0.000052375 26 8 -0.000051038 0.000000947 -0.000036196 27 1 0.000015859 0.000000227 0.000004820 28 1 0.000007229 0.000015340 0.000012329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067445 RMS 0.000019487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036824 RMS 0.000008562 Search for a local minimum. Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -7.15D-07 DEPred=-4.32D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.12D-02 DXMaxT set to 5.29D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 Eigenvalues --- 0.00090 0.00146 0.00225 0.00346 0.00457 Eigenvalues --- 0.00479 0.00686 0.00844 0.00892 0.01219 Eigenvalues --- 0.01633 0.01863 0.02148 0.02440 0.02749 Eigenvalues --- 0.03226 0.03859 0.04528 0.04727 0.04956 Eigenvalues --- 0.05100 0.05456 0.05601 0.05738 0.05883 Eigenvalues --- 0.06223 0.06358 0.06741 0.06797 0.07098 Eigenvalues --- 0.07408 0.07901 0.08245 0.08373 0.09189 Eigenvalues --- 0.09376 0.09673 0.10673 0.11070 0.11405 Eigenvalues --- 0.11657 0.12109 0.12725 0.13485 0.15616 Eigenvalues --- 0.15933 0.16010 0.16027 0.16067 0.16407 Eigenvalues --- 0.16970 0.17073 0.18219 0.20981 0.28195 Eigenvalues --- 0.30230 0.32057 0.33023 0.33143 0.33190 Eigenvalues --- 0.33501 0.33732 0.33779 0.33828 0.33887 Eigenvalues --- 0.33931 0.34216 0.35059 0.37138 0.40469 Eigenvalues --- 0.44188 0.46929 0.48743 0.50006 0.50307 Eigenvalues --- 0.54742 0.54831 0.55141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.51824682D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23694 1.49956 -0.52481 -0.16227 -0.53002 RFO-DIIS coefs: 0.47358 0.00702 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061158 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87867 0.00000 0.00007 -0.00006 0.00002 2.87869 R2 2.62699 -0.00001 0.00001 -0.00004 -0.00003 2.62696 R3 2.73109 0.00003 -0.00007 0.00001 -0.00006 2.73102 R4 2.86972 0.00000 0.00005 -0.00002 0.00002 2.86974 R5 2.67778 0.00002 -0.00006 -0.00002 -0.00008 2.67770 R6 5.11950 -0.00000 -0.00021 -0.00016 -0.00037 5.11913 R7 1.80771 0.00001 -0.00002 0.00001 -0.00001 1.80770 R8 4.77577 -0.00001 -0.00006 -0.00057 -0.00063 4.77513 R9 2.06535 0.00001 -0.00004 0.00003 -0.00001 2.06534 R10 2.06519 0.00000 -0.00005 0.00005 -0.00000 2.06518 R11 2.05716 -0.00000 0.00002 -0.00002 0.00000 2.05717 R12 2.05813 0.00000 -0.00005 0.00004 -0.00001 2.05812 R13 2.06030 0.00000 -0.00009 0.00008 -0.00001 2.06029 R14 2.05827 0.00001 -0.00002 0.00000 -0.00001 2.05825 R15 1.84007 0.00001 -0.00013 0.00009 -0.00003 1.84003 R16 3.45711 0.00001 0.00059 -0.00014 0.00045 3.45756 R17 2.67717 -0.00002 -0.00000 -0.00006 -0.00006 2.67711 R18 3.35400 0.00001 0.00045 -0.00020 0.00026 3.35426 R19 2.05681 0.00001 -0.00006 0.00005 -0.00001 2.05680 R20 2.06236 0.00001 -0.00004 0.00004 -0.00000 2.06236 R21 2.06366 0.00001 -0.00018 0.00016 -0.00002 2.06364 R22 2.05675 0.00001 -0.00005 0.00003 -0.00002 2.05673 R23 2.05665 0.00000 -0.00008 0.00006 -0.00002 2.05663 R24 2.05918 0.00001 -0.00006 0.00005 -0.00001 2.05916 R25 1.80919 0.00001 -0.00003 0.00003 -0.00001 1.80918 R26 1.84343 0.00001 -0.00008 0.00009 0.00001 1.84343 R27 3.40095 -0.00004 0.00068 -0.00089 -0.00021 3.40074 R28 1.80931 -0.00000 -0.00002 0.00002 0.00000 1.80931 R29 1.84608 -0.00001 -0.00000 -0.00001 -0.00001 1.84607 A1 1.94170 -0.00000 0.00006 -0.00007 -0.00002 1.94169 A2 1.90899 -0.00000 0.00012 -0.00003 0.00009 1.90908 A3 1.96316 0.00001 -0.00000 -0.00004 -0.00004 1.96312 A4 1.83829 0.00000 -0.00016 0.00014 -0.00001 1.83827 A5 1.87207 -0.00001 -0.00020 0.00020 -0.00001 1.87206 A6 1.93556 0.00000 0.00018 -0.00019 -0.00001 1.93555 A7 1.50896 -0.00002 0.00026 -0.00057 -0.00031 1.50865 A8 1.89614 -0.00001 0.00025 -0.00018 0.00006 1.89620 A9 1.65601 -0.00000 -0.00020 -0.00033 -0.00053 1.65548 A10 2.01550 0.00001 -0.00061 0.00013 -0.00047 2.01503 A11 0.85623 0.00000 0.00009 0.00020 0.00028 0.85651 A12 2.64829 0.00001 -0.00024 0.00048 0.00024 2.64853 A13 1.94982 -0.00000 0.00011 -0.00006 0.00005 1.94987 A14 1.95008 0.00001 -0.00006 0.00009 0.00002 1.95011 A15 1.87382 0.00001 -0.00026 0.00024 -0.00001 1.87380 A16 1.90301 -0.00001 0.00007 -0.00007 0.00000 1.90301 A17 1.89571 -0.00001 0.00014 -0.00013 0.00001 1.89572 A18 1.88956 -0.00000 -0.00000 -0.00007 -0.00007 1.88949 A19 1.91350 0.00000 -0.00011 0.00005 -0.00006 1.91344 A20 1.91827 -0.00001 0.00014 -0.00011 0.00003 1.91830 A21 1.94772 -0.00000 -0.00005 0.00012 0.00007 1.94779 A22 1.89955 0.00000 -0.00008 0.00004 -0.00004 1.89951 A23 1.89346 -0.00000 0.00003 -0.00003 -0.00001 1.89346 A24 1.89049 0.00000 0.00007 -0.00007 0.00000 1.89049 A25 2.46525 0.00000 0.00108 -0.00039 0.00070 2.46596 A26 1.92538 0.00000 0.00003 0.00003 0.00006 1.92544 A27 2.05548 -0.00000 0.00016 -0.00002 0.00014 2.05562 A28 2.04347 -0.00000 -0.00011 -0.00018 -0.00029 2.04318 A29 1.93859 0.00001 -0.00049 0.00037 -0.00010 1.93849 A30 1.85971 -0.00000 -0.00008 0.00008 0.00000 1.85971 A31 1.94207 0.00001 0.00016 -0.00013 0.00003 1.94210 A32 1.95792 0.00001 -0.00035 0.00041 0.00004 1.95796 A33 1.89685 -0.00000 0.00007 -0.00008 -0.00002 1.89683 A34 1.89467 0.00000 -0.00001 -0.00003 -0.00003 1.89464 A35 1.91054 -0.00001 0.00021 -0.00024 -0.00003 1.91051 A36 2.63505 -0.00001 0.00136 -0.00053 0.00084 2.63590 A37 1.89958 0.00000 0.00001 0.00003 0.00004 1.89962 A38 1.94868 -0.00000 0.00005 -0.00008 -0.00003 1.94865 A39 1.92091 0.00000 0.00001 -0.00004 -0.00002 1.92089 A40 1.88812 -0.00000 0.00001 0.00002 0.00002 1.88814 A41 1.90051 -0.00000 -0.00004 0.00004 0.00000 1.90051 A42 1.90519 0.00000 -0.00004 0.00002 -0.00001 1.90517 A43 2.03217 -0.00003 0.00010 -0.00061 -0.00052 2.03165 A44 1.66555 -0.00002 -0.00011 -0.00035 -0.00045 1.66510 A45 1.85196 0.00001 0.00006 -0.00007 -0.00001 1.85195 A46 2.82385 0.00002 -0.00009 0.00027 0.00018 2.82402 A47 2.00680 0.00001 0.00003 0.00024 0.00027 2.00707 A48 1.68303 0.00001 0.00003 0.00046 0.00049 1.68352 A49 1.84970 0.00000 -0.00014 0.00010 -0.00004 1.84966 A50 3.18939 0.00000 -0.00026 0.00029 0.00004 3.18942 A51 3.10693 0.00000 0.00039 -0.00018 0.00021 3.10714 A52 3.26416 0.00000 -0.00078 0.00042 -0.00036 3.26380 A53 3.02598 -0.00001 -0.00005 -0.00036 -0.00041 3.02557 D1 -1.08198 0.00000 -0.00019 0.00027 0.00008 -1.08190 D2 1.00528 0.00000 -0.00026 0.00028 0.00001 1.00529 D3 3.10296 -0.00000 -0.00011 0.00020 0.00009 3.10305 D4 -3.10549 0.00000 -0.00010 0.00015 0.00005 -3.10544 D5 -1.01823 0.00000 -0.00018 0.00016 -0.00001 -1.01825 D6 1.07945 0.00000 -0.00002 0.00008 0.00006 1.07951 D7 1.01879 -0.00000 -0.00041 0.00044 0.00003 1.01882 D8 3.10604 -0.00000 -0.00049 0.00045 -0.00004 3.10600 D9 -1.07945 -0.00000 -0.00034 0.00037 0.00003 -1.07942 D10 -0.75465 0.00001 -0.00024 0.00026 0.00001 -0.75464 D11 1.31191 -0.00000 -0.00017 0.00027 0.00011 1.31201 D12 -2.90838 0.00000 -0.00014 0.00022 0.00008 -2.90830 D13 -1.30473 -0.00001 -0.00003 0.00003 0.00001 -1.30472 D14 1.07806 0.00000 -0.00076 0.00040 -0.00037 1.07769 D15 2.89007 -0.00000 -0.00007 0.00005 -0.00001 2.89006 D16 -1.01033 0.00001 -0.00080 0.00042 -0.00039 -1.01071 D17 0.87036 -0.00000 0.00017 -0.00017 0.00001 0.87037 D18 -3.03004 0.00001 -0.00056 0.00020 -0.00036 -3.03040 D19 -1.11962 0.00000 0.00030 -0.00005 0.00026 -1.11936 D20 0.96343 -0.00000 0.00034 -0.00005 0.00029 0.96372 D21 3.08209 -0.00000 0.00033 -0.00009 0.00024 3.08233 D22 1.02085 -0.00000 0.00023 -0.00002 0.00020 1.02106 D23 3.10390 -0.00000 0.00027 -0.00003 0.00024 3.10414 D24 -1.06062 -0.00000 0.00026 -0.00007 0.00019 -1.06044 D25 3.01950 0.00000 0.00002 0.00016 0.00018 3.01968 D26 -1.18063 -0.00000 0.00006 0.00015 0.00021 -1.18042 D27 0.93803 -0.00000 0.00005 0.00011 0.00016 0.93819 D28 -3.13133 -0.00000 0.00039 -0.00016 0.00021 -3.13112 D29 -0.99407 -0.00001 0.00052 -0.00024 0.00027 -0.99380 D30 1.07521 0.00000 0.00031 -0.00012 0.00019 1.07540 D31 -1.11162 0.00000 -0.00014 -0.00023 -0.00038 -1.11200 D32 1.02565 -0.00000 -0.00001 -0.00031 -0.00033 1.02532 D33 3.09493 0.00001 -0.00021 -0.00019 -0.00041 3.09452 D34 2.30751 -0.00000 0.00021 -0.00032 -0.00010 2.30741 D35 -1.83841 -0.00001 0.00034 -0.00040 -0.00005 -1.83846 D36 0.23087 0.00000 0.00014 -0.00028 -0.00013 0.23074 D37 -0.16614 -0.00001 -0.00038 -0.00005 -0.00042 -0.16656 D38 -2.06821 0.00000 -0.00071 0.00041 -0.00030 -2.06851 D39 1.57204 -0.00000 -0.00088 -0.00004 -0.00092 1.57112 D40 -0.47544 -0.00001 -0.00033 0.00066 0.00033 -0.47511 D41 -1.88938 0.00001 -0.00087 0.00107 0.00021 -1.88918 D42 -3.03678 0.00000 0.00018 0.00107 0.00125 -3.03553 D43 -1.77537 0.00000 0.00017 0.00029 0.00046 -1.77490 D44 2.39785 -0.00000 0.00032 0.00018 0.00050 2.39835 D45 0.33857 -0.00000 0.00036 0.00019 0.00055 0.33912 D46 1.12806 -0.00001 0.00013 -0.00038 -0.00025 1.12781 D47 -0.81085 0.00000 0.00009 0.00007 0.00016 -0.81069 D48 2.95504 0.00000 -0.00025 0.00018 -0.00007 2.95497 D49 -1.26317 0.00000 -0.00013 0.00005 -0.00008 -1.26325 D50 0.88391 0.00000 0.00001 -0.00007 -0.00006 0.88385 D51 0.52964 0.00000 0.00033 0.00005 0.00036 0.53001 D52 2.59462 0.00000 0.00045 -0.00008 0.00036 2.59498 D53 -1.54148 -0.00000 0.00059 -0.00020 0.00038 -1.54110 D54 0.33617 -0.00000 0.00048 -0.00017 0.00032 0.33650 D55 2.39447 0.00001 0.00042 0.00030 0.00073 2.39520 D56 2.74727 -0.00000 0.00018 -0.00006 0.00011 2.74739 D57 -1.47762 0.00001 0.00012 0.00041 0.00052 -1.47710 D58 1.38259 -0.00001 0.00130 -0.00107 0.00023 1.38281 D59 -0.66780 -0.00001 0.00161 -0.00139 0.00022 -0.66758 D60 -2.73584 -0.00000 0.00141 -0.00113 0.00028 -2.73557 D61 -0.02109 -0.00001 0.00001 -0.00021 -0.00020 -0.02130 D62 -2.10732 0.00003 -0.00007 0.00060 0.00053 -2.10679 D63 -1.85291 -0.00001 0.00041 -0.00057 -0.00016 -1.85308 D64 0.08417 0.00001 0.00028 -0.00015 0.00013 0.08430 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001975 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-5.229143D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082876 -0.879200 -0.233264 2 8 0 3.368482 -0.613982 -0.593782 3 6 0 3.034440 0.757205 -0.466940 4 1 0 3.894959 1.356271 -0.158506 5 1 0 2.632672 1.163670 -1.398437 6 1 0 2.264714 0.834517 0.298963 7 6 0 -0.165589 -0.480746 -1.382339 8 1 0 -0.640601 -0.725247 -2.331414 9 1 0 0.025077 0.592231 -1.350294 10 1 0 0.790464 -0.999991 -1.330748 11 8 0 -2.281202 -0.176017 -0.278076 12 1 0 -2.115463 0.762000 -0.479957 13 1 0 4.014440 -0.707963 -1.293049 14 8 0 -0.468953 -0.508135 1.021326 15 6 0 0.610528 -1.298367 1.487360 16 1 0 1.051988 -0.758451 2.322967 17 1 0 0.264986 -2.270630 1.842826 18 1 0 1.376762 -1.441830 0.722615 19 6 0 -1.427308 -2.358114 -0.251314 20 1 0 -1.996345 -2.575485 -1.153260 21 1 0 -0.533190 -2.978579 -0.256077 22 1 0 -2.033639 -2.611279 0.617959 23 8 0 -1.878033 2.569431 -0.636407 24 1 0 -1.483275 2.877956 -1.452221 25 1 0 -1.179517 2.629371 0.041890 26 8 0 0.001162 2.182044 1.324246 27 1 0 -0.239751 2.456104 2.209434 28 1 0 -0.157441 1.218772 1.288465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.473802 0.000000 3 C 4.436747 1.416979 0.000000 4 H 5.457267 2.085315 1.092933 0.000000 5 H 4.397300 2.085410 1.092848 1.779858 0.000000 6 H 3.798217 2.028164 1.088606 1.771780 1.767739 7 C 1.523337 3.623428 3.551150 4.621736 3.245709 8 H 2.149778 4.370868 4.379481 5.442936 3.892656 9 H 2.154165 3.633953 3.140668 4.120692 2.669909 10 H 2.174504 2.708929 2.978142 4.069890 2.842488 11 O 1.390129 5.675421 5.400242 6.364523 5.214990 12 H 1.954643 5.655080 5.149921 6.048277 4.852806 13 H 5.209137 0.956592 1.946683 2.358500 2.328819 14 O 1.445195 4.164815 4.011207 4.889963 4.274373 15 C 2.450279 3.522194 3.730954 4.532490 4.298665 16 H 3.332648 3.727524 3.743115 4.325764 4.476824 17 H 2.839535 4.279396 4.708788 5.507852 5.282626 18 H 2.698162 2.526892 2.999783 3.866142 3.586754 19 C 1.518600 5.114576 5.445999 6.490901 5.495661 20 H 2.134994 5.739502 6.073439 7.152321 5.955601 21 H 2.170269 4.574758 5.169965 6.197495 5.337218 22 H 2.151424 5.885611 6.181352 7.175835 6.331709 23 O 3.562001 6.136925 5.238823 5.918410 4.785740 24 H 3.970189 6.039048 5.087054 5.737127 4.459001 25 H 3.520670 5.622074 4.639111 5.235575 4.330775 26 O 3.601693 4.778643 3.799906 4.247599 3.921088 27 H 4.219228 5.504797 4.557363 4.890050 4.789356 28 H 2.752013 4.397041 3.671865 4.305180 3.873914 6 7 8 9 10 6 H 0.000000 7 C 3.234666 0.000000 8 H 4.218128 1.089110 0.000000 9 H 2.791904 1.090256 1.772420 0.000000 10 H 2.862654 1.089181 1.767700 1.766740 0.000000 11 O 4.692494 2.405841 2.685037 2.656835 3.349952 12 H 4.449486 2.482079 2.795535 2.316942 3.503265 13 H 2.824055 4.187153 4.769477 4.196284 3.237395 14 O 3.130089 2.422888 3.364145 2.660724 2.712989 15 C 2.949206 3.083186 4.059166 3.459681 2.839567 16 H 2.846900 3.910103 4.952699 4.046200 3.671017 17 H 4.003044 3.713593 4.542310 4.295293 3.458644 18 H 2.479858 2.780892 3.729656 3.203343 2.180657 19 C 4.911896 2.528965 2.758981 3.467234 2.815704 20 H 5.647450 2.791429 2.578656 3.762896 3.206242 21 H 4.761936 2.764556 3.065301 3.776196 2.611856 22 H 5.518252 3.468425 3.767821 4.286584 3.790681 23 O 4.587722 3.576654 3.906301 2.835627 4.510405 24 H 4.614078 3.608609 3.803440 2.740448 4.497012 25 H 3.892341 3.567815 4.144450 2.745754 4.351693 26 O 2.826782 3.800507 4.714663 3.111469 4.218688 27 H 3.542850 4.640196 5.558865 4.026887 5.053594 28 H 2.644541 3.165694 4.137170 2.718256 3.561138 11 12 13 14 15 11 O 0.000000 12 H 0.973704 0.000000 13 H 6.399081 6.355912 0.000000 14 O 2.254550 2.564778 5.049463 0.000000 15 C 3.569109 3.942901 4.434622 1.416663 0.000000 16 H 4.267881 4.494541 4.674852 2.017471 1.088409 17 H 3.920294 4.500966 5.131671 2.078441 1.091352 18 H 3.998045 4.301009 3.399825 2.089899 1.092031 19 C 2.343373 3.203271 5.781076 2.441410 2.880769 20 H 2.569929 3.406806 6.295770 3.366851 3.924244 21 H 3.303087 4.067633 5.187673 2.781902 2.677830 22 H 2.606658 3.548397 6.622222 2.652199 3.077533 23 O 2.797933 1.829660 6.774491 3.768951 5.065884 24 H 3.367796 2.412930 6.565747 4.314267 5.519677 25 H 3.030889 2.152996 6.316411 3.362757 4.552007 26 O 3.651995 3.122783 5.595424 2.747695 3.537117 27 H 4.157317 3.690678 6.354277 3.201694 3.916684 28 H 2.984936 2.677649 5.270779 1.774995 2.639190 16 17 18 19 20 16 H 0.000000 17 H 1.771043 0.000000 18 H 1.770200 1.782646 0.000000 19 C 3.915706 2.693870 3.106593 0.000000 20 H 4.967706 3.766044 4.022677 1.088375 0.000000 21 H 3.754094 2.354500 2.639574 1.088323 1.763022 22 H 3.982602 2.626788 3.606854 1.089663 1.771973 23 O 5.330827 5.845110 5.341427 4.963078 5.172165 24 H 5.822634 6.357806 5.618744 5.372312 5.485675 25 H 4.654059 5.416638 4.855165 5.002237 5.402417 26 O 3.278443 4.490527 3.922588 5.013576 5.723823 27 H 3.466243 4.767722 4.474107 5.535546 6.301604 28 H 2.538173 3.558326 3.122942 4.096046 4.872368 21 22 23 24 25 21 H 0.000000 22 H 1.774879 0.000000 23 O 5.721334 5.332673 0.000000 24 H 6.052473 5.892389 0.957379 0.000000 25 H 5.652931 5.340954 0.975502 1.544809 0.000000 26 O 5.423558 5.255016 2.743283 3.224379 1.799595 27 H 5.975000 5.606174 3.285669 3.889991 2.368845 28 H 4.488268 4.317289 2.913734 3.467289 2.142050 26 27 28 26 O 0.000000 27 H 0.957448 0.000000 28 H 0.976897 1.544652 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011555 -0.992165 -0.225554 2 8 0 3.403617 -0.330073 -0.513301 3 6 0 2.943643 1.007613 -0.430533 4 1 0 3.739591 1.690733 -0.123421 5 1 0 2.525645 1.351275 -1.380002 6 1 0 2.154603 1.034005 0.318989 7 6 0 -0.111079 -0.541392 -1.368576 8 1 0 -0.542394 -0.852903 -2.318886 9 1 0 -0.019555 0.545001 -1.362866 10 1 0 0.887013 -0.969433 -1.285455 11 8 0 -2.267741 -0.403020 -0.311349 12 1 0 -2.183978 0.540671 -0.536143 13 1 0 4.069585 -0.382656 -1.197983 14 8 0 -0.459688 -0.534017 1.029090 15 6 0 0.677498 -1.209759 1.536156 16 1 0 1.050837 -0.610190 2.364268 17 1 0 0.414697 -2.200010 1.912172 18 1 0 1.469057 -1.302292 0.789562 19 6 0 -1.219513 -2.496365 -0.208786 20 1 0 -1.747876 -2.788252 -1.114432 21 1 0 -0.272724 -3.032300 -0.180294 22 1 0 -1.817901 -2.781311 0.656143 23 8 0 -2.108894 2.357573 -0.738344 24 1 0 -1.727286 2.679650 -1.555177 25 1 0 -1.432724 2.498788 -0.049536 26 8 0 -0.242652 2.194853 1.265718 27 1 0 -0.525526 2.468601 2.138502 28 1 0 -0.312161 1.220504 1.253809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0108037 0.7322717 0.5604558 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4269247787 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4073739274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000008 -0.000445 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12204867. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1998 84. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1994. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1997 10. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601082107 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003425 -0.000039965 -0.000026129 2 8 -0.000007113 -0.000058203 0.000002429 3 6 -0.000057543 0.000017340 -0.000014637 4 1 0.000008688 0.000005637 0.000000767 5 1 0.000013081 0.000010522 -0.000006113 6 1 0.000010817 0.000011343 0.000004786 7 6 -0.000017107 0.000004601 0.000003477 8 1 -0.000000524 -0.000001933 -0.000009414 9 1 0.000001983 0.000010833 0.000010623 10 1 0.000014233 0.000001712 0.000001529 11 8 -0.000012906 -0.000015736 0.000012527 12 1 0.000016717 0.000007677 -0.000020410 13 1 0.000013357 0.000018277 -0.000007180 14 8 0.000046448 0.000042194 0.000024673 15 6 -0.000050038 0.000015046 -0.000017471 16 1 0.000003941 -0.000002606 0.000012921 17 1 0.000005845 -0.000013568 -0.000003523 18 1 0.000044730 -0.000026212 0.000002202 19 6 -0.000007670 0.000017319 0.000011680 20 1 -0.000005343 -0.000003168 -0.000008117 21 1 0.000008788 -0.000004709 -0.000009103 22 1 -0.000004418 -0.000005931 0.000009029 23 8 -0.000021467 0.000055222 0.000005940 24 1 0.000006657 -0.000026838 -0.000014173 25 1 0.000019549 -0.000034630 0.000053659 26 8 -0.000044333 -0.000004705 -0.000027199 27 1 0.000015706 0.000004778 0.000003837 28 1 0.000001348 0.000015704 0.000003390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058203 RMS 0.000020949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044297 RMS 0.000009958 Search for a local minimum. Step number 26 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.38D-07 DEPred=-5.23D-08 R= 2.65D+00 Trust test= 2.65D+00 RLast= 3.35D-03 DXMaxT set to 5.29D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00090 0.00155 0.00211 0.00339 0.00464 Eigenvalues --- 0.00480 0.00680 0.00770 0.00888 0.01213 Eigenvalues --- 0.01641 0.01854 0.02155 0.02486 0.02661 Eigenvalues --- 0.03168 0.03772 0.04484 0.04687 0.04856 Eigenvalues --- 0.05079 0.05456 0.05606 0.05663 0.05880 Eigenvalues --- 0.06168 0.06291 0.06693 0.06791 0.07133 Eigenvalues --- 0.07473 0.07894 0.08271 0.08435 0.09212 Eigenvalues --- 0.09336 0.09681 0.10714 0.11082 0.11409 Eigenvalues --- 0.11601 0.12199 0.12711 0.13473 0.15664 Eigenvalues --- 0.15918 0.16007 0.16028 0.16076 0.16448 Eigenvalues --- 0.17006 0.17130 0.18465 0.21032 0.28199 Eigenvalues --- 0.30257 0.32067 0.33009 0.33142 0.33195 Eigenvalues --- 0.33498 0.33734 0.33780 0.33827 0.33895 Eigenvalues --- 0.33954 0.34286 0.35058 0.37103 0.40813 Eigenvalues --- 0.44966 0.46985 0.48919 0.50016 0.50409 Eigenvalues --- 0.54777 0.54832 0.55222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.31530983D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41479 -0.43178 0.11369 -0.09670 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045122 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87869 0.00000 0.00001 -0.00001 0.00000 2.87869 R2 2.62696 0.00001 -0.00002 0.00001 -0.00001 2.62695 R3 2.73102 0.00004 -0.00004 0.00001 -0.00003 2.73099 R4 2.86974 -0.00000 0.00001 0.00001 0.00002 2.86976 R5 2.67770 0.00004 -0.00004 0.00001 -0.00003 2.67767 R6 5.11913 -0.00000 -0.00015 -0.00039 -0.00054 5.11860 R7 1.80770 0.00001 -0.00001 0.00001 -0.00000 1.80770 R8 4.77513 -0.00001 -0.00043 -0.00053 -0.00096 4.77418 R9 2.06534 0.00001 -0.00001 0.00002 0.00001 2.06536 R10 2.06518 0.00000 -0.00000 0.00000 -0.00000 2.06518 R11 2.05717 -0.00000 0.00000 -0.00001 -0.00001 2.05716 R12 2.05812 0.00001 -0.00001 0.00001 0.00000 2.05812 R13 2.06029 0.00001 -0.00001 0.00001 0.00001 2.06029 R14 2.05825 0.00001 -0.00001 0.00001 0.00000 2.05825 R15 1.84003 0.00002 -0.00003 0.00003 0.00000 1.84003 R16 3.45756 0.00000 0.00031 -0.00007 0.00023 3.45779 R17 2.67711 -0.00000 -0.00002 -0.00004 -0.00006 2.67704 R18 3.35426 0.00000 0.00011 0.00007 0.00018 3.35443 R19 2.05680 0.00001 -0.00001 0.00001 0.00000 2.05680 R20 2.06236 0.00001 -0.00000 0.00002 0.00001 2.06237 R21 2.06364 0.00002 -0.00002 0.00006 0.00004 2.06368 R22 2.05673 0.00001 -0.00001 0.00001 -0.00000 2.05673 R23 2.05663 0.00001 -0.00001 0.00001 -0.00001 2.05662 R24 2.05916 0.00001 -0.00001 0.00001 0.00000 2.05917 R25 1.80918 0.00001 -0.00000 0.00001 0.00000 1.80919 R26 1.84343 0.00002 -0.00001 0.00005 0.00005 1.84348 R27 3.40074 -0.00003 -0.00002 -0.00075 -0.00077 3.39997 R28 1.80931 0.00000 -0.00000 -0.00000 -0.00000 1.80931 R29 1.84607 -0.00001 -0.00000 -0.00002 -0.00002 1.84605 A1 1.94169 -0.00000 -0.00001 -0.00002 -0.00004 1.94165 A2 1.90908 -0.00001 0.00006 -0.00004 0.00002 1.90911 A3 1.96312 0.00001 -0.00002 0.00004 0.00002 1.96314 A4 1.83827 0.00000 -0.00002 -0.00000 -0.00003 1.83824 A5 1.87206 -0.00001 -0.00001 -0.00004 -0.00005 1.87200 A6 1.93555 0.00001 -0.00000 0.00007 0.00007 1.93561 A7 1.50865 -0.00001 -0.00005 0.00027 0.00023 1.50888 A8 1.89620 -0.00001 0.00004 -0.00006 -0.00002 1.89619 A9 1.65548 0.00000 -0.00025 0.00069 0.00044 1.65592 A10 2.01503 0.00001 -0.00017 0.00031 0.00014 2.01517 A11 0.85651 -0.00000 0.00011 0.00053 0.00064 0.85715 A12 2.64853 0.00001 0.00014 -0.00004 0.00011 2.64863 A13 1.94987 -0.00001 0.00003 -0.00003 -0.00000 1.94987 A14 1.95011 0.00001 0.00001 0.00006 0.00006 1.95017 A15 1.87380 0.00002 -0.00001 0.00004 0.00003 1.87383 A16 1.90301 -0.00001 0.00001 -0.00007 -0.00006 1.90294 A17 1.89572 -0.00001 0.00001 -0.00004 -0.00004 1.89568 A18 1.88949 0.00000 -0.00004 0.00005 0.00001 1.88950 A19 1.91344 0.00001 -0.00004 0.00003 -0.00001 1.91343 A20 1.91830 -0.00001 0.00003 -0.00005 -0.00002 1.91828 A21 1.94779 0.00000 0.00003 0.00002 0.00005 1.94785 A22 1.89951 0.00000 -0.00002 0.00002 -0.00000 1.89951 A23 1.89346 -0.00000 -0.00001 0.00001 0.00000 1.89346 A24 1.89049 0.00000 0.00000 -0.00003 -0.00002 1.89047 A25 2.46596 0.00000 0.00020 -0.00050 -0.00030 2.46566 A26 1.92544 -0.00000 0.00002 0.00004 0.00006 1.92550 A27 2.05562 -0.00001 0.00006 0.00010 0.00016 2.05578 A28 2.04318 -0.00000 -0.00022 0.00018 -0.00004 2.04313 A29 1.93849 0.00002 -0.00003 0.00045 0.00042 1.93891 A30 1.85971 -0.00000 -0.00000 -0.00001 -0.00001 1.85970 A31 1.94210 0.00001 0.00001 0.00001 0.00002 1.94212 A32 1.95796 0.00001 -0.00001 0.00021 0.00019 1.95816 A33 1.89683 -0.00000 0.00000 -0.00006 -0.00006 1.89678 A34 1.89464 0.00000 -0.00001 -0.00005 -0.00006 1.89458 A35 1.91051 -0.00001 0.00001 -0.00010 -0.00009 1.91042 A36 2.63590 -0.00001 0.00022 -0.00063 -0.00041 2.63548 A37 1.89962 0.00000 0.00003 -0.00001 0.00002 1.89965 A38 1.94865 -0.00000 -0.00001 -0.00002 -0.00003 1.94862 A39 1.92089 0.00000 -0.00002 0.00004 0.00002 1.92091 A40 1.88814 -0.00000 0.00001 -0.00002 -0.00001 1.88813 A41 1.90051 -0.00000 0.00000 -0.00001 -0.00000 1.90051 A42 1.90517 0.00000 -0.00001 0.00001 0.00000 1.90518 A43 2.03165 -0.00003 -0.00029 -0.00042 -0.00071 2.03094 A44 1.66510 -0.00001 -0.00033 -0.00021 -0.00054 1.66456 A45 1.85195 0.00001 -0.00001 -0.00001 -0.00002 1.85193 A46 2.82402 0.00002 0.00010 0.00017 0.00027 2.82430 A47 2.00707 0.00001 0.00018 0.00027 0.00045 2.00752 A48 1.68352 0.00001 0.00031 0.00038 0.00068 1.68420 A49 1.84966 0.00001 -0.00003 0.00009 0.00006 1.84972 A50 3.18942 0.00000 0.00006 0.00011 0.00017 3.18960 A51 3.10714 -0.00000 0.00006 0.00012 0.00018 3.10732 A52 3.26380 0.00001 -0.00018 0.00003 -0.00015 3.26365 A53 3.02557 -0.00001 -0.00021 -0.00043 -0.00064 3.02493 D1 -1.08190 -0.00000 0.00011 0.00012 0.00023 -1.08167 D2 1.00529 0.00000 0.00007 0.00013 0.00021 1.00550 D3 3.10305 0.00000 0.00012 0.00008 0.00020 3.10325 D4 -3.10544 0.00000 0.00010 0.00017 0.00027 -3.10517 D5 -1.01825 0.00001 0.00007 0.00018 0.00025 -1.01800 D6 1.07951 0.00000 0.00012 0.00012 0.00024 1.07975 D7 1.01882 -0.00000 0.00007 0.00008 0.00015 1.01897 D8 3.10600 -0.00000 0.00004 0.00009 0.00013 3.10613 D9 -1.07942 -0.00000 0.00008 0.00004 0.00012 -1.07930 D10 -0.75464 0.00001 0.00012 -0.00003 0.00009 -0.75455 D11 1.31201 -0.00000 0.00018 -0.00009 0.00008 1.31210 D12 -2.90830 0.00000 0.00016 -0.00004 0.00012 -2.90817 D13 -1.30472 -0.00001 0.00007 -0.00064 -0.00057 -1.30529 D14 1.07769 0.00000 -0.00018 0.00048 0.00030 1.07799 D15 2.89006 -0.00001 0.00007 -0.00059 -0.00052 2.88954 D16 -1.01071 0.00001 -0.00019 0.00054 0.00035 -1.01036 D17 0.87037 -0.00000 0.00009 -0.00058 -0.00048 0.86989 D18 -3.03040 0.00001 -0.00016 0.00055 0.00039 -3.03001 D19 -1.11936 -0.00000 0.00020 -0.00014 0.00006 -1.11930 D20 0.96372 -0.00000 0.00022 -0.00018 0.00004 0.96376 D21 3.08233 -0.00000 0.00019 -0.00015 0.00004 3.08237 D22 1.02106 0.00000 0.00016 -0.00017 -0.00001 1.02105 D23 3.10414 -0.00000 0.00019 -0.00021 -0.00003 3.10412 D24 -1.06044 -0.00000 0.00016 -0.00019 -0.00003 -1.06046 D25 3.01968 0.00000 0.00013 -0.00016 -0.00003 3.01964 D26 -1.18042 -0.00000 0.00015 -0.00021 -0.00005 -1.18047 D27 0.93819 -0.00000 0.00012 -0.00018 -0.00005 0.93813 D28 -3.13112 -0.00000 -0.00011 -0.00049 -0.00060 -3.13172 D29 -0.99380 -0.00001 -0.00008 -0.00056 -0.00064 -0.99444 D30 1.07540 0.00000 -0.00013 -0.00044 -0.00057 1.07482 D31 -1.11200 0.00000 -0.00031 -0.00007 -0.00038 -1.11238 D32 1.02532 -0.00001 -0.00027 -0.00014 -0.00041 1.02491 D33 3.09452 0.00001 -0.00033 -0.00002 -0.00035 3.09417 D34 2.30741 0.00000 -0.00025 -0.00097 -0.00122 2.30618 D35 -1.83846 -0.00001 -0.00022 -0.00104 -0.00126 -1.83972 D36 0.23074 0.00001 -0.00027 -0.00092 -0.00119 0.22955 D37 -0.16656 -0.00001 -0.00018 -0.00076 -0.00094 -0.16750 D38 -2.06851 0.00001 -0.00019 -0.00085 -0.00104 -2.06954 D39 1.57112 0.00000 -0.00049 -0.00019 -0.00068 1.57044 D40 -0.47511 -0.00001 -0.00003 0.00175 0.00172 -0.47339 D41 -1.88918 0.00001 -0.00021 0.00187 0.00166 -1.88751 D42 -3.03553 0.00000 0.00026 -0.00035 -0.00009 -3.03562 D43 -1.77490 0.00000 0.00027 0.00069 0.00096 -1.77394 D44 2.39835 -0.00000 0.00030 0.00063 0.00094 2.39929 D45 0.33912 -0.00001 0.00033 0.00062 0.00096 0.34007 D46 1.12781 -0.00001 -0.00028 -0.00068 -0.00096 1.12685 D47 -0.81069 0.00000 -0.00000 -0.00043 -0.00043 -0.81112 D48 2.95497 0.00001 -0.00026 0.00051 0.00025 2.95521 D49 -1.26325 0.00001 -0.00025 0.00043 0.00018 -1.26306 D50 0.88385 0.00000 -0.00024 0.00046 0.00022 0.88407 D51 0.53001 0.00000 0.00006 -0.00046 -0.00040 0.52961 D52 2.59498 0.00000 0.00007 -0.00054 -0.00046 2.59452 D53 -1.54110 -0.00000 0.00009 -0.00051 -0.00042 -1.54153 D54 0.33650 -0.00000 0.00014 -0.00051 -0.00037 0.33613 D55 2.39520 0.00001 0.00041 -0.00010 0.00031 2.39551 D56 2.74739 -0.00001 -0.00005 0.00039 0.00033 2.74772 D57 -1.47710 0.00001 0.00023 0.00079 0.00102 -1.47608 D58 1.38281 -0.00001 0.00047 -0.00211 -0.00163 1.38118 D59 -0.66758 -0.00001 0.00049 -0.00218 -0.00169 -0.66927 D60 -2.73557 -0.00000 0.00049 -0.00202 -0.00154 -2.73710 D61 -0.02130 -0.00001 -0.00010 0.00053 0.00043 -0.02087 D62 -2.10679 0.00002 0.00034 0.00107 0.00141 -2.10538 D63 -1.85308 -0.00001 -0.00012 -0.00069 -0.00081 -1.85388 D64 0.08430 0.00001 0.00006 -0.00029 -0.00023 0.08407 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-1.154152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082597 -0.879132 -0.233236 2 8 0 3.367905 -0.614164 -0.593785 3 6 0 3.034191 0.757074 -0.466822 4 1 0 3.894642 1.355782 -0.157489 5 1 0 2.633357 1.164007 -1.398517 6 1 0 2.263868 0.834434 0.298473 7 6 0 -0.165661 -0.480593 -1.382563 8 1 0 -0.641064 -0.724829 -2.331511 9 1 0 0.025160 0.592355 -1.350364 10 1 0 0.790356 -0.999953 -1.331456 11 8 0 -2.280923 -0.175938 -0.277682 12 1 0 -2.115294 0.762081 -0.479639 13 1 0 4.014168 -0.708164 -1.292767 14 8 0 -0.468355 -0.508109 1.021191 15 6 0 0.610818 -1.298591 1.487413 16 1 0 1.052340 -0.758703 2.323009 17 1 0 0.264966 -2.270701 1.843014 18 1 0 1.377207 -1.442503 0.722878 19 6 0 -1.427123 -2.358033 -0.251314 20 1 0 -1.996416 -2.575319 -1.153117 21 1 0 -0.533026 -2.978519 -0.256383 22 1 0 -2.033220 -2.611259 0.618107 23 8 0 -1.878357 2.569667 -0.636506 24 1 0 -1.483202 2.877436 -1.452415 25 1 0 -1.179893 2.629441 0.041895 26 8 0 0.000644 2.182336 1.323885 27 1 0 -0.239713 2.456499 2.209191 28 1 0 -0.157290 1.218952 1.288477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.472938 0.000000 3 C 4.436177 1.416961 0.000000 4 H 5.456509 2.085304 1.092939 0.000000 5 H 4.397796 2.085437 1.092848 1.779823 0.000000 6 H 3.797084 2.028166 1.088603 1.771759 1.767743 7 C 1.523338 3.622996 3.550979 4.621595 3.246454 8 H 2.149772 4.370786 4.379566 5.443156 3.893586 9 H 2.154153 3.633462 3.140389 4.120518 2.670542 10 H 2.174543 2.708644 2.978176 4.069924 2.843215 11 O 1.390123 5.674612 5.399696 6.363821 5.215541 12 H 1.954676 5.654428 5.149503 6.047776 4.853407 13 H 5.208536 0.956591 1.946654 2.358604 2.328700 14 O 1.445178 4.163687 4.010324 4.888673 4.274527 15 C 2.450354 3.521556 3.730620 4.531545 4.299261 16 H 3.332693 3.726985 3.742789 4.324650 4.477296 17 H 2.839578 4.279058 4.708649 5.507081 5.283372 18 H 2.698551 2.526386 2.999853 3.865608 3.587774 19 C 1.518609 5.113772 5.445517 6.490179 5.496212 20 H 2.135017 5.738896 6.073125 7.151881 5.956306 21 H 2.170251 4.573979 5.169524 6.196789 5.337694 22 H 2.151449 5.884660 6.180727 7.174853 6.332167 23 O 3.562313 6.136927 5.239027 5.918657 4.786659 24 H 3.969721 6.038357 5.086665 5.737026 4.459237 25 H 3.520689 5.622058 4.639295 5.235731 4.331647 26 O 3.601475 4.778736 3.800054 4.247456 3.921689 27 H 4.219281 5.504594 4.557141 4.889340 4.789637 28 H 2.752046 4.396615 3.671506 4.304381 3.874360 6 7 8 9 10 6 H 0.000000 7 C 3.233850 0.000000 8 H 4.217433 1.089110 0.000000 9 H 2.790892 1.090260 1.772421 0.000000 10 H 2.862321 1.089181 1.767701 1.766728 0.000000 11 O 4.691261 2.405808 2.684890 2.656867 3.349954 12 H 4.448343 2.482051 2.795297 2.317005 3.503307 13 H 2.824040 4.186982 4.769743 4.196051 3.237221 14 O 3.128864 2.422894 3.364135 2.660611 2.713156 15 C 2.948889 3.083635 4.059630 3.460007 2.840325 16 H 2.846863 3.910515 4.953112 4.046495 3.671777 17 H 4.002884 3.714064 4.542826 4.295609 3.459494 18 H 2.480066 2.781833 3.730652 3.204218 2.181865 19 C 4.910960 2.528991 2.759070 3.467251 2.815724 20 H 5.646552 2.791450 2.578742 3.762956 3.206194 21 H 4.761207 2.764575 3.065444 3.776176 2.611866 22 H 5.517239 3.468457 3.767886 4.286601 3.790736 23 O 4.587292 3.576872 3.906103 2.835972 4.510784 24 H 4.613025 3.607929 3.802409 2.739921 4.496425 25 H 3.891963 3.567921 4.144215 2.745954 4.352066 26 O 2.826746 3.800487 4.714373 3.111310 4.219176 27 H 3.542578 4.640333 5.558768 4.026863 5.054135 28 H 2.643855 3.165908 4.137225 2.718344 3.561688 11 12 13 14 15 11 O 0.000000 12 H 0.973704 0.000000 13 H 6.398580 6.355556 0.000000 14 O 2.254509 2.564816 5.048508 0.000000 15 C 3.569044 3.943013 4.434050 1.416630 0.000000 16 H 4.267768 4.494611 4.674271 2.017434 1.088411 17 H 3.920068 4.500903 5.131390 2.078433 1.091359 18 H 3.998402 4.301605 3.399359 2.090020 1.092052 19 C 2.343333 3.203252 5.780514 2.441460 2.880763 20 H 2.569895 3.406750 6.295466 3.366890 3.924297 21 H 3.303038 4.067617 5.187059 2.781961 2.677941 22 H 2.606642 3.548409 6.621488 2.652266 3.077292 23 O 2.798064 1.829784 6.774710 3.769452 5.066600 24 H 3.367410 2.412583 6.565294 4.313995 5.519665 25 H 3.030602 2.152674 6.316581 3.362964 4.552538 26 O 3.651304 3.122021 5.595554 2.747740 3.537782 27 H 4.157018 3.690347 6.354077 3.201956 3.917278 28 H 2.984692 2.677451 5.270451 1.775089 2.639618 16 17 18 19 20 16 H 0.000000 17 H 1.771014 0.000000 18 H 1.770180 1.782610 0.000000 19 C 3.915703 2.693882 3.106689 0.000000 20 H 4.967742 3.766091 4.022930 1.088373 0.000000 21 H 3.754229 2.354839 2.639563 1.088319 1.763012 22 H 3.982378 2.626411 3.606658 1.089664 1.771971 23 O 5.331581 5.845598 5.342670 4.963286 5.172205 24 H 5.822740 6.357614 5.619227 5.371771 5.485026 25 H 4.654660 5.416922 4.856257 5.002199 5.402249 26 O 3.279333 4.490980 3.923721 5.013454 5.723554 27 H 3.466970 4.768145 4.475016 5.535680 6.301612 28 H 2.538618 3.558579 3.123767 4.096126 4.872398 21 22 23 24 25 21 H 0.000000 22 H 1.774879 0.000000 23 O 5.721606 5.332919 0.000000 24 H 6.051903 5.891973 0.957380 0.000000 25 H 5.653019 5.340892 0.975527 1.544817 0.000000 26 O 5.423696 5.254833 2.742955 3.223787 1.799185 27 H 5.975325 5.606281 3.285719 3.889834 2.368759 28 H 4.488489 4.317293 2.914114 3.467145 2.142233 26 27 28 26 O 0.000000 27 H 0.957446 0.000000 28 H 0.976886 1.544678 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010767 -0.992598 -0.225540 2 8 0 3.403225 -0.328564 -0.513467 3 6 0 2.942894 1.008964 -0.430445 4 1 0 3.738455 1.692125 -0.122405 5 1 0 2.525570 1.353037 -1.380062 6 1 0 2.153288 1.034871 0.318494 7 6 0 -0.110923 -0.541228 -1.368826 8 1 0 -0.542538 -0.852650 -2.319029 9 1 0 -0.019798 0.545200 -1.362875 10 1 0 0.887374 -0.968899 -1.286264 11 8 0 -2.267266 -0.404064 -0.310866 12 1 0 -2.184101 0.539677 -0.535667 13 1 0 4.069489 -0.380738 -1.197891 14 8 0 -0.458754 -0.534287 1.028961 15 6 0 0.678510 -1.209763 1.536111 16 1 0 1.051645 -0.610094 2.364246 17 1 0 0.415904 -2.200052 1.912185 18 1 0 1.470275 -1.302260 0.789701 19 6 0 -1.218055 -2.496902 -0.208914 20 1 0 -1.746574 -2.788920 -1.114425 21 1 0 -0.271005 -3.032387 -0.180813 22 1 0 -1.816024 -2.782257 0.656172 23 8 0 -2.110446 2.356732 -0.738153 24 1 0 -1.728572 2.678350 -1.555043 25 1 0 -1.434357 2.498068 -0.049256 26 8 0 -0.244227 2.194830 1.265547 27 1 0 -0.526660 2.468520 2.138490 28 1 0 -0.312573 1.220407 1.253950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0107901 0.7323692 0.5604967 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4367944191 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4172424197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000028 -0.000032 -0.000261 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12204867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1999. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1981 348. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1999. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1997 10. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601082344 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009065 -0.000045370 -0.000031279 2 8 -0.000005058 -0.000061175 -0.000004522 3 6 -0.000051437 0.000035450 -0.000008032 4 1 0.000009162 0.000003243 0.000001144 5 1 0.000007577 0.000002792 -0.000008206 6 1 0.000009474 0.000008916 0.000005461 7 6 -0.000013715 0.000005074 0.000004863 8 1 -0.000000846 -0.000002451 -0.000009684 9 1 0.000002140 0.000010495 0.000009545 10 1 0.000014187 -0.000001728 0.000013803 11 8 -0.000025467 -0.000006027 0.000011063 12 1 0.000014960 0.000006303 -0.000021661 13 1 0.000015434 0.000015396 -0.000006504 14 8 0.000045254 0.000050790 0.000022884 15 6 -0.000027506 -0.000010426 -0.000009752 16 1 0.000003350 -0.000000890 0.000012390 17 1 0.000001108 -0.000011449 -0.000004397 18 1 0.000025585 -0.000010085 -0.000010385 19 6 0.000003418 0.000019543 0.000016368 20 1 -0.000005233 0.000000510 -0.000008710 21 1 0.000011707 -0.000009132 -0.000006884 22 1 -0.000004032 -0.000004252 0.000008360 23 8 -0.000015666 0.000047320 0.000007199 24 1 0.000005436 -0.000023410 -0.000012702 25 1 0.000011528 -0.000033156 0.000045436 26 8 -0.000028645 -0.000001631 -0.000017186 27 1 0.000014331 0.000002952 0.000003422 28 1 -0.000007980 0.000012394 -0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061175 RMS 0.000019169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050176 RMS 0.000009559 Search for a local minimum. Step number 27 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.37D-07 DEPred=-1.15D-07 R= 2.05D+00 Trust test= 2.05D+00 RLast= 6.14D-03 DXMaxT set to 5.29D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00089 0.00149 0.00169 0.00344 0.00472 Eigenvalues --- 0.00495 0.00641 0.00686 0.00879 0.01215 Eigenvalues --- 0.01666 0.01864 0.02143 0.02367 0.02560 Eigenvalues --- 0.03045 0.03557 0.04477 0.04551 0.04890 Eigenvalues --- 0.05103 0.05453 0.05574 0.05641 0.05882 Eigenvalues --- 0.06098 0.06268 0.06662 0.06810 0.07131 Eigenvalues --- 0.07429 0.07888 0.08284 0.08457 0.09111 Eigenvalues --- 0.09383 0.09688 0.10609 0.11084 0.11411 Eigenvalues --- 0.11506 0.12307 0.12806 0.13411 0.15777 Eigenvalues --- 0.15935 0.16005 0.16076 0.16102 0.16443 Eigenvalues --- 0.16959 0.17141 0.18961 0.21063 0.28231 Eigenvalues --- 0.30375 0.32055 0.33015 0.33141 0.33191 Eigenvalues --- 0.33500 0.33730 0.33779 0.33827 0.33884 Eigenvalues --- 0.33958 0.34339 0.35055 0.36652 0.41353 Eigenvalues --- 0.45390 0.47334 0.48587 0.50043 0.50619 Eigenvalues --- 0.54775 0.54833 0.55252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.23652697D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.61193 -1.74736 0.15414 -0.09054 0.07184 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087403 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87869 -0.00000 -0.00000 -0.00004 -0.00004 2.87865 R2 2.62695 0.00002 -0.00001 0.00000 -0.00001 2.62694 R3 2.73099 0.00003 -0.00004 0.00008 0.00004 2.73103 R4 2.86976 -0.00001 0.00003 -0.00003 -0.00001 2.86975 R5 2.67767 0.00005 -0.00004 0.00005 0.00001 2.67768 R6 5.11860 -0.00001 -0.00077 -0.00043 -0.00119 5.11740 R7 1.80770 0.00001 0.00000 0.00001 0.00001 1.80771 R8 4.77418 -0.00001 -0.00130 -0.00027 -0.00158 4.77260 R9 2.06536 0.00001 0.00002 0.00001 0.00003 2.06539 R10 2.06518 0.00000 0.00000 0.00000 0.00000 2.06519 R11 2.05716 -0.00000 -0.00001 -0.00001 -0.00002 2.05714 R12 2.05812 0.00001 0.00001 0.00001 0.00001 2.05813 R13 2.06029 0.00001 0.00001 0.00000 0.00002 2.06031 R14 2.05825 0.00001 0.00000 0.00000 0.00000 2.05826 R15 1.84003 0.00001 0.00001 0.00001 0.00002 1.84006 R16 3.45779 0.00000 0.00024 0.00009 0.00033 3.45812 R17 2.67704 0.00001 -0.00010 -0.00003 -0.00013 2.67691 R18 3.35443 0.00000 0.00025 -0.00013 0.00013 3.35456 R19 2.05680 0.00001 0.00001 0.00001 0.00002 2.05682 R20 2.06237 0.00001 0.00002 0.00001 0.00004 2.06241 R21 2.06368 0.00002 0.00008 0.00001 0.00009 2.06377 R22 2.05673 0.00001 0.00000 0.00001 0.00001 2.05674 R23 2.05662 0.00001 -0.00001 0.00002 0.00002 2.05664 R24 2.05917 0.00001 0.00001 -0.00000 0.00001 2.05918 R25 1.80919 0.00001 0.00001 0.00000 0.00001 1.80920 R26 1.84348 0.00001 0.00008 0.00004 0.00011 1.84359 R27 3.39997 -0.00003 -0.00126 -0.00046 -0.00173 3.39824 R28 1.80931 -0.00000 -0.00000 -0.00001 -0.00001 1.80930 R29 1.84605 -0.00001 -0.00004 -0.00001 -0.00004 1.84601 A1 1.94165 -0.00000 -0.00005 0.00004 -0.00001 1.94164 A2 1.90911 -0.00001 0.00000 -0.00009 -0.00009 1.90902 A3 1.96314 0.00001 0.00004 0.00001 0.00005 1.96320 A4 1.83824 0.00000 -0.00003 0.00005 0.00002 1.83827 A5 1.87200 -0.00000 -0.00007 0.00008 0.00001 1.87201 A6 1.93561 -0.00000 0.00011 -0.00008 0.00002 1.93564 A7 1.50888 -0.00001 0.00034 -0.00027 0.00008 1.50895 A8 1.89619 -0.00001 -0.00005 -0.00005 -0.00010 1.89608 A9 1.65592 0.00000 0.00079 -0.00022 0.00057 1.65649 A10 2.01517 0.00001 0.00029 0.00015 0.00043 2.01561 A11 0.85715 -0.00000 0.00100 -0.00016 0.00084 0.85799 A12 2.64863 0.00001 0.00012 0.00017 0.00029 2.64892 A13 1.94987 -0.00001 -0.00001 -0.00002 -0.00004 1.94984 A14 1.95017 -0.00000 0.00010 -0.00007 0.00003 1.95020 A15 1.87383 0.00001 0.00005 0.00005 0.00010 1.87393 A16 1.90294 0.00000 -0.00011 0.00002 -0.00009 1.90286 A17 1.89568 -0.00001 -0.00006 -0.00002 -0.00009 1.89560 A18 1.88950 0.00000 0.00003 0.00004 0.00008 1.88958 A19 1.91343 0.00000 0.00000 0.00004 0.00004 1.91347 A20 1.91828 -0.00001 -0.00005 -0.00001 -0.00006 1.91823 A21 1.94785 0.00000 0.00008 -0.00004 0.00004 1.94789 A22 1.89951 0.00000 0.00000 0.00003 0.00003 1.89954 A23 1.89346 -0.00001 0.00000 0.00001 0.00002 1.89347 A24 1.89047 0.00000 -0.00004 -0.00003 -0.00006 1.89040 A25 2.46566 0.00001 -0.00053 -0.00010 -0.00063 2.46502 A26 1.92550 -0.00001 0.00009 -0.00002 0.00007 1.92557 A27 2.05578 -0.00002 0.00024 -0.00007 0.00017 2.05595 A28 2.04313 0.00000 0.00005 -0.00007 -0.00002 2.04311 A29 1.93891 0.00002 0.00069 0.00028 0.00096 1.93987 A30 1.85970 -0.00000 -0.00002 0.00004 0.00001 1.85971 A31 1.94212 0.00000 0.00003 0.00001 0.00004 1.94216 A32 1.95816 0.00001 0.00033 -0.00007 0.00026 1.95842 A33 1.89678 -0.00000 -0.00010 0.00001 -0.00008 1.89669 A34 1.89458 -0.00000 -0.00010 0.00003 -0.00007 1.89451 A35 1.91042 -0.00000 -0.00016 -0.00001 -0.00017 1.91024 A36 2.63548 -0.00001 -0.00071 -0.00013 -0.00084 2.63464 A37 1.89965 -0.00001 0.00002 -0.00004 -0.00002 1.89963 A38 1.94862 0.00000 -0.00005 0.00004 -0.00001 1.94861 A39 1.92091 0.00000 0.00004 -0.00001 0.00003 1.92094 A40 1.88813 -0.00000 -0.00002 -0.00000 -0.00002 1.88811 A41 1.90051 0.00000 -0.00001 0.00001 -0.00000 1.90051 A42 1.90518 0.00000 0.00001 0.00001 0.00002 1.90519 A43 2.03094 -0.00003 -0.00102 -0.00045 -0.00148 2.02947 A44 1.66456 -0.00001 -0.00071 -0.00016 -0.00088 1.66368 A45 1.85193 0.00000 -0.00003 -0.00000 -0.00004 1.85189 A46 2.82430 0.00003 0.00039 0.00022 0.00061 2.82491 A47 2.00752 0.00001 0.00064 0.00021 0.00085 2.00837 A48 1.68420 -0.00000 0.00096 0.00011 0.00107 1.68527 A49 1.84972 0.00001 0.00012 0.00002 0.00014 1.84985 A50 3.18960 0.00000 0.00024 0.00007 0.00031 3.18991 A51 3.10732 -0.00001 0.00028 -0.00045 -0.00016 3.10715 A52 3.26365 0.00001 -0.00017 0.00040 0.00023 3.26389 A53 3.02493 -0.00000 -0.00095 -0.00014 -0.00110 3.02383 D1 -1.08167 -0.00000 0.00031 -0.00032 -0.00001 -1.08167 D2 1.00550 0.00000 0.00029 -0.00027 0.00002 1.00552 D3 3.10325 0.00000 0.00026 -0.00033 -0.00008 3.10317 D4 -3.10517 0.00000 0.00037 -0.00034 0.00003 -3.10514 D5 -1.01800 0.00000 0.00035 -0.00030 0.00006 -1.01795 D6 1.07975 0.00000 0.00032 -0.00036 -0.00004 1.07971 D7 1.01897 0.00000 0.00020 -0.00018 0.00003 1.01900 D8 3.10613 0.00000 0.00018 -0.00013 0.00005 3.10619 D9 -1.07930 0.00000 0.00015 -0.00019 -0.00004 -1.07934 D10 -0.75455 0.00001 0.00006 0.00036 0.00043 -0.75412 D11 1.31210 -0.00000 0.00003 0.00030 0.00033 1.31243 D12 -2.90817 -0.00000 0.00010 0.00027 0.00037 -2.90780 D13 -1.30529 -0.00001 -0.00097 0.00009 -0.00088 -1.30618 D14 1.07799 0.00000 0.00058 0.00039 0.00097 1.07896 D15 2.88954 -0.00001 -0.00090 0.00007 -0.00083 2.88871 D16 -1.01036 0.00001 0.00065 0.00037 0.00102 -1.00934 D17 0.86989 -0.00001 -0.00085 -0.00001 -0.00086 0.86903 D18 -3.03001 0.00001 0.00070 0.00029 0.00099 -3.02902 D19 -1.11930 -0.00000 -0.00000 -0.00021 -0.00021 -1.11952 D20 0.96376 -0.00001 -0.00004 -0.00022 -0.00026 0.96351 D21 3.08237 -0.00000 -0.00003 -0.00019 -0.00022 3.08215 D22 1.02105 -0.00000 -0.00010 -0.00010 -0.00019 1.02085 D23 3.10412 -0.00000 -0.00014 -0.00010 -0.00024 3.10388 D24 -1.06046 0.00000 -0.00013 -0.00007 -0.00020 -1.06067 D25 3.01964 0.00000 -0.00011 -0.00004 -0.00015 3.01949 D26 -1.18047 -0.00000 -0.00015 -0.00004 -0.00020 -1.18067 D27 0.93813 0.00000 -0.00015 -0.00001 -0.00016 0.93797 D28 -3.13172 -0.00000 -0.00086 -0.00011 -0.00097 -3.13269 D29 -0.99444 -0.00001 -0.00093 -0.00015 -0.00108 -0.99552 D30 1.07482 0.00000 -0.00080 -0.00010 -0.00091 1.07392 D31 -1.11238 0.00000 -0.00044 -0.00005 -0.00049 -1.11287 D32 1.02491 -0.00000 -0.00052 -0.00009 -0.00061 1.02430 D33 3.09417 0.00001 -0.00039 -0.00004 -0.00043 3.09374 D34 2.30618 0.00000 -0.00180 0.00006 -0.00174 2.30444 D35 -1.83972 -0.00000 -0.00188 0.00002 -0.00186 -1.84157 D36 0.22955 0.00001 -0.00175 0.00007 -0.00168 0.22787 D37 -0.16750 -0.00001 -0.00144 0.00068 -0.00076 -0.16825 D38 -2.06954 0.00001 -0.00157 0.00085 -0.00072 -2.07026 D39 1.57044 0.00000 -0.00089 0.00065 -0.00023 1.57021 D40 -0.47339 -0.00001 0.00284 -0.00040 0.00244 -0.47095 D41 -1.88751 0.00000 0.00286 -0.00020 0.00266 -1.88485 D42 -3.03562 -0.00000 -0.00013 0.00007 -0.00006 -3.03568 D43 -1.77394 0.00000 0.00144 -0.00034 0.00110 -1.77284 D44 2.39929 -0.00000 0.00138 -0.00037 0.00102 2.40030 D45 0.34007 -0.00000 0.00140 -0.00039 0.00101 0.34108 D46 1.12685 -0.00000 -0.00141 -0.00036 -0.00177 1.12507 D47 -0.81112 0.00001 -0.00068 -0.00011 -0.00079 -0.81191 D48 2.95521 0.00001 0.00056 0.00031 0.00087 2.95608 D49 -1.26306 0.00001 0.00045 0.00035 0.00080 -1.26226 D50 0.88407 0.00001 0.00051 0.00029 0.00080 0.88487 D51 0.52961 0.00000 -0.00065 0.00015 -0.00050 0.52911 D52 2.59452 0.00000 -0.00076 0.00019 -0.00057 2.59395 D53 -1.54153 0.00000 -0.00071 0.00013 -0.00057 -1.54210 D54 0.33613 -0.00000 -0.00067 -0.00018 -0.00085 0.33527 D55 2.39551 0.00001 0.00029 0.00017 0.00046 2.39598 D56 2.74772 -0.00001 0.00058 -0.00018 0.00040 2.74812 D57 -1.47608 0.00000 0.00155 0.00017 0.00172 -1.47436 D58 1.38118 -0.00001 -0.00293 -0.00015 -0.00308 1.37810 D59 -0.66927 -0.00001 -0.00304 -0.00017 -0.00321 -0.67248 D60 -2.73710 -0.00000 -0.00278 -0.00020 -0.00297 -2.74008 D61 -0.02087 -0.00001 0.00072 0.00001 0.00072 -0.02015 D62 -2.10538 0.00002 0.00210 0.00055 0.00266 -2.10273 D63 -1.85388 -0.00001 -0.00122 -0.00048 -0.00170 -1.85558 D64 0.08407 0.00001 -0.00037 -0.00033 -0.00070 0.08337 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004299 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-1.614208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082131 -0.879028 -0.233209 2 8 0 3.366909 -0.613914 -0.593645 3 6 0 3.032885 0.757251 -0.466634 4 1 0 3.892902 1.355914 -0.155945 5 1 0 2.633344 1.164538 -1.398731 6 1 0 2.261593 0.834374 0.297694 7 6 0 -0.165600 -0.480682 -1.382896 8 1 0 -0.641433 -0.724760 -2.331677 9 1 0 0.025480 0.592228 -1.350678 10 1 0 0.790354 -1.000205 -1.332205 11 8 0 -2.280293 -0.175529 -0.277138 12 1 0 -2.114609 0.762400 -0.479520 13 1 0 4.013778 -0.707552 -1.292122 14 8 0 -0.467176 -0.508103 1.020924 15 6 0 0.611307 -1.299287 1.487344 16 1 0 1.052915 -0.759807 2.323172 17 1 0 0.264765 -2.271238 1.842767 18 1 0 1.378000 -1.443781 0.723158 19 6 0 -1.427037 -2.357840 -0.251099 20 1 0 -1.996957 -2.574947 -1.152555 21 1 0 -0.533083 -2.978541 -0.256794 22 1 0 -2.032643 -2.610970 0.618697 23 8 0 -1.878073 2.570181 -0.636769 24 1 0 -1.481985 2.876462 -1.452792 25 1 0 -1.179778 2.629448 0.041937 26 8 0 0.000166 2.182636 1.323294 27 1 0 -0.239129 2.457187 2.208763 28 1 0 -0.156984 1.219119 1.288626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.471483 0.000000 3 C 4.434552 1.416967 0.000000 4 H 5.454530 2.085299 1.092957 0.000000 5 H 4.397654 2.085466 1.092849 1.779783 0.000000 6 H 3.794483 2.028237 1.088594 1.771711 1.767785 7 C 1.523316 3.622056 3.549974 4.620599 3.246704 8 H 2.149787 4.370337 4.378967 5.442720 3.894098 9 H 2.154097 3.632221 3.138989 4.119170 2.670357 10 H 2.174552 2.708012 2.977719 4.069483 2.843791 11 O 1.390119 5.673028 5.397763 6.361473 5.215130 12 H 1.954729 5.652814 5.147513 6.045424 4.852806 13 H 5.207589 0.956597 1.946594 2.358686 2.328450 14 O 1.445201 4.161519 4.008039 4.885679 4.273837 15 C 2.450440 3.520454 3.729801 4.529830 4.299825 16 H 3.332825 3.726080 3.742294 4.322942 4.478105 17 H 2.839376 4.278566 4.708244 5.505857 5.284130 18 H 2.699228 2.525551 2.999798 3.864693 3.589099 19 C 1.518606 5.112782 5.444369 6.488666 5.496444 20 H 2.135004 5.738388 6.072342 7.150898 5.956848 21 H 2.170246 4.573278 5.168782 6.195726 5.338107 22 H 2.151474 5.883296 6.179193 7.172749 6.332133 23 O 3.562784 6.135973 5.237669 5.916908 4.786367 24 H 3.968750 6.035946 5.084056 5.734396 4.457527 25 H 3.520603 5.621008 4.637920 5.233845 4.331442 26 O 3.601091 4.778107 3.799073 4.245588 3.921680 27 H 4.219503 5.503513 4.555613 4.886545 4.789160 28 H 2.752109 4.395540 3.670085 4.301985 3.874377 6 7 8 9 10 6 H 0.000000 7 C 3.231876 0.000000 8 H 4.215691 1.089117 0.000000 9 H 2.788542 1.090268 1.772452 0.000000 10 H 2.861258 1.089183 1.767718 1.766696 0.000000 11 O 4.688184 2.405774 2.684893 2.656789 3.349944 12 H 4.445266 2.481931 2.795063 2.316863 3.503235 13 H 2.824040 4.186515 4.769901 4.195161 3.236930 14 O 3.125938 2.422820 3.364111 2.660439 2.713073 15 C 2.948088 3.084150 4.060094 3.460548 2.841015 16 H 2.846907 3.911219 4.953752 4.047320 3.672671 17 H 4.002424 3.714325 4.542992 4.295903 3.460089 18 H 2.480272 2.783114 3.731905 3.205533 2.183256 19 C 4.908910 2.529014 2.759154 3.467244 2.815810 20 H 5.644638 2.791572 2.578947 3.763044 3.206429 21 H 4.759832 2.764498 3.065357 3.776105 2.611859 22 H 5.514880 3.468480 3.768018 4.286582 3.790764 23 O 4.585094 3.577295 3.906230 2.836456 4.511296 24 H 4.609632 3.606685 3.801022 2.738723 4.495177 25 H 3.889825 3.568140 4.144221 2.746323 4.352478 26 O 2.825548 3.800554 4.714172 3.111297 4.219781 27 H 3.541090 4.640743 5.558977 4.027122 5.054883 28 H 2.641872 3.166454 4.137626 2.718863 3.562528 11 12 13 14 15 11 O 0.000000 12 H 0.973715 0.000000 13 H 6.397544 6.354384 0.000000 14 O 2.254543 2.565063 5.046673 0.000000 15 C 3.568975 3.943314 4.433101 1.416561 0.000000 16 H 4.267701 4.495042 4.673306 2.017395 1.088423 17 H 3.919606 4.500822 5.131056 2.078415 1.091378 18 H 3.999021 4.302556 3.398633 2.090176 1.092098 19 C 2.343332 3.203253 5.780108 2.441497 2.880550 20 H 2.569794 3.406568 6.295679 3.366911 3.924209 21 H 3.303034 4.067613 5.186833 2.782081 2.677974 22 H 2.606765 3.548581 6.620682 2.652268 3.076611 23 O 2.798221 1.829958 6.773989 3.770200 5.067707 24 H 3.366617 2.411789 6.563108 4.313281 5.519344 25 H 3.029990 2.152137 6.315719 3.363100 4.553257 26 O 3.650044 3.120814 5.594879 2.747710 3.538954 27 H 4.156591 3.690067 6.352872 3.202485 3.918518 28 H 2.984142 2.677168 5.269494 1.775156 2.640478 16 17 18 19 20 16 H 0.000000 17 H 1.770987 0.000000 18 H 1.770183 1.782555 0.000000 19 C 3.915450 2.693320 3.106914 0.000000 20 H 4.967608 3.765578 4.023453 1.088378 0.000000 21 H 3.754250 2.354781 2.639703 1.088327 1.763010 22 H 3.981546 2.625233 3.606346 1.089669 1.771977 23 O 5.332988 5.846297 5.344466 4.963625 5.172283 24 H 5.822893 6.356938 5.619500 5.370755 5.483904 25 H 4.655749 5.417234 4.857725 5.002005 5.401881 26 O 3.281160 4.491866 3.925493 5.013138 5.723017 27 H 3.468648 4.769262 4.476570 5.535931 6.301650 28 H 2.539741 3.559148 3.125215 4.096148 4.872351 21 22 23 24 25 21 H 0.000000 22 H 1.774901 0.000000 23 O 5.722036 5.333330 0.000000 24 H 6.050776 5.891197 0.957386 0.000000 25 H 5.653053 5.340600 0.975587 1.544850 0.000000 26 O 5.423909 5.254277 2.742229 3.222549 1.798272 27 H 5.975995 5.606355 3.285720 3.889405 2.368465 28 H 4.488889 4.316999 2.914561 3.466669 2.142282 26 27 28 26 O 0.000000 27 H 0.957442 0.000000 28 H 0.976864 1.544737 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009914 -0.992956 -0.225619 2 8 0 3.402277 -0.326832 -0.513734 3 6 0 2.941044 1.010365 -0.430290 4 1 0 3.735869 1.693761 -0.120811 5 1 0 2.524733 1.354946 -1.380168 6 1 0 2.150577 1.035378 0.317756 7 6 0 -0.110765 -0.541132 -1.369244 8 1 0 -0.542779 -0.852393 -2.319326 9 1 0 -0.019873 0.545323 -1.363007 10 1 0 0.887694 -0.968549 -1.287299 11 8 0 -2.266564 -0.404640 -0.310164 12 1 0 -2.183778 0.539100 -0.535160 13 1 0 4.069056 -0.378105 -1.197732 14 8 0 -0.457260 -0.534745 1.028663 15 6 0 0.679735 -1.210588 1.535738 16 1 0 1.052798 -0.611347 2.364230 17 1 0 0.416918 -2.200999 1.911396 18 1 0 1.471817 -1.303083 0.789596 19 6 0 -1.216906 -2.497299 -0.209168 20 1 0 -1.746030 -2.789203 -1.114368 21 1 0 -0.269720 -3.032605 -0.181915 22 1 0 -1.814188 -2.782990 0.656287 23 8 0 -2.111378 2.356385 -0.737595 24 1 0 -1.728662 2.676983 -1.554501 25 1 0 -1.435412 2.497345 -0.048415 26 8 0 -0.245620 2.194542 1.265545 27 1 0 -0.527072 2.468375 2.138754 28 1 0 -0.312745 1.220049 1.254470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0107392 0.7327187 0.5606549 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4765509485 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4569942463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000109 -0.000063 -0.000232 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12168588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1640 532. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1675 997. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601082638 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004332 -0.000043951 -0.000019822 2 8 -0.000001720 -0.000047483 -0.000016300 3 6 -0.000021997 0.000054259 -0.000002185 4 1 0.000005048 -0.000002799 -0.000001412 5 1 -0.000001785 -0.000004481 -0.000005180 6 1 0.000005389 0.000001013 0.000003782 7 6 -0.000009849 0.000008823 -0.000005640 8 1 -0.000000338 -0.000000663 -0.000007097 9 1 0.000000107 0.000006209 0.000004412 10 1 0.000009594 -0.000007076 0.000025745 11 8 -0.000027649 0.000001059 0.000008956 12 1 0.000008629 -0.000000216 -0.000012683 13 1 0.000013928 0.000006474 -0.000000175 14 8 0.000016511 0.000064729 0.000014684 15 6 0.000017702 -0.000056671 0.000004802 16 1 -0.000000689 0.000001814 0.000005049 17 1 -0.000003316 -0.000000742 -0.000002793 18 1 -0.000006400 0.000015309 -0.000018585 19 6 0.000008448 0.000014754 0.000010424 20 1 -0.000004032 0.000002685 -0.000005962 21 1 0.000006692 -0.000007182 -0.000003665 22 1 -0.000003163 -0.000003291 0.000005453 23 8 0.000000293 0.000033503 0.000006085 24 1 0.000002414 -0.000015777 -0.000007019 25 1 -0.000009607 -0.000029268 0.000023461 26 8 -0.000003166 0.000009648 0.000002262 27 1 0.000010960 0.000000677 0.000005037 28 1 -0.000016339 -0.000001356 -0.000011634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064729 RMS 0.000016903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045373 RMS 0.000008045 Search for a local minimum. Step number 28 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.94D-07 DEPred=-1.61D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.02D-02 DXMaxT set to 5.29D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00086 0.00138 0.00168 0.00349 0.00465 Eigenvalues --- 0.00488 0.00600 0.00688 0.00912 0.01222 Eigenvalues --- 0.01652 0.01866 0.02043 0.02157 0.02492 Eigenvalues --- 0.03075 0.03473 0.04480 0.04547 0.04953 Eigenvalues --- 0.05151 0.05462 0.05560 0.05644 0.05886 Eigenvalues --- 0.06099 0.06256 0.06644 0.06869 0.07088 Eigenvalues --- 0.07446 0.07887 0.08296 0.08452 0.09060 Eigenvalues --- 0.09382 0.09763 0.10587 0.11084 0.11413 Eigenvalues --- 0.11488 0.12289 0.12878 0.13367 0.15786 Eigenvalues --- 0.15966 0.16005 0.16084 0.16157 0.16468 Eigenvalues --- 0.16905 0.17130 0.19107 0.21101 0.28220 Eigenvalues --- 0.30357 0.32045 0.33058 0.33140 0.33188 Eigenvalues --- 0.33521 0.33726 0.33777 0.33830 0.33857 Eigenvalues --- 0.33929 0.34384 0.35084 0.36327 0.41781 Eigenvalues --- 0.44627 0.47474 0.48404 0.50036 0.50571 Eigenvalues --- 0.54745 0.54835 0.55159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.06818513D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85807 -1.62955 0.77148 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042124 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87865 -0.00000 -0.00004 0.00001 -0.00002 2.87863 R2 2.62694 0.00002 0.00000 0.00002 0.00003 2.62697 R3 2.73103 0.00002 0.00006 0.00003 0.00010 2.73113 R4 2.86975 -0.00001 -0.00002 -0.00001 -0.00003 2.86972 R5 2.67768 0.00005 0.00003 0.00007 0.00010 2.67778 R6 5.11740 -0.00001 -0.00061 -0.00076 -0.00137 5.11603 R7 1.80771 0.00001 0.00001 0.00000 0.00001 1.80772 R8 4.77260 0.00000 -0.00062 -0.00001 -0.00063 4.77197 R9 2.06539 0.00000 0.00002 -0.00001 0.00001 2.06540 R10 2.06519 0.00000 0.00000 -0.00001 -0.00000 2.06518 R11 2.05714 -0.00000 -0.00001 -0.00000 -0.00001 2.05713 R12 2.05813 0.00001 0.00001 0.00001 0.00002 2.05815 R13 2.06031 0.00001 0.00001 0.00000 0.00001 2.06032 R14 2.05826 0.00001 0.00000 0.00002 0.00003 2.05828 R15 1.84006 0.00000 0.00002 -0.00000 0.00001 1.84007 R16 3.45812 0.00000 0.00010 0.00016 0.00026 3.45838 R17 2.67691 0.00003 -0.00006 0.00007 0.00001 2.67692 R18 3.35456 -0.00000 -0.00003 0.00005 0.00002 3.35458 R19 2.05682 0.00000 0.00002 -0.00000 0.00001 2.05683 R20 2.06241 0.00000 0.00002 -0.00001 0.00001 2.06241 R21 2.06377 0.00001 0.00004 0.00000 0.00005 2.06382 R22 2.05674 0.00001 0.00001 0.00001 0.00002 2.05675 R23 2.05664 0.00001 0.00002 -0.00001 0.00001 2.05665 R24 2.05918 0.00001 0.00001 0.00001 0.00002 2.05919 R25 1.80920 0.00001 0.00001 0.00000 0.00001 1.80921 R26 1.84359 0.00000 0.00006 -0.00002 0.00005 1.84364 R27 3.39824 -0.00001 -0.00088 0.00008 -0.00080 3.39744 R28 1.80930 0.00000 -0.00001 0.00000 -0.00000 1.80930 R29 1.84601 0.00000 -0.00002 0.00000 -0.00002 1.84599 A1 1.94164 0.00000 0.00002 0.00001 0.00003 1.94166 A2 1.90902 -0.00000 -0.00009 -0.00002 -0.00011 1.90891 A3 1.96320 0.00000 0.00003 0.00001 0.00004 1.96324 A4 1.83827 0.00000 0.00004 -0.00002 0.00002 1.83828 A5 1.87201 -0.00000 0.00004 -0.00008 -0.00003 1.87198 A6 1.93564 0.00000 -0.00003 0.00009 0.00006 1.93570 A7 1.50895 0.00000 -0.00011 0.00012 0.00001 1.50896 A8 1.89608 -0.00001 -0.00007 -0.00001 -0.00008 1.89600 A9 1.65649 0.00001 0.00015 0.00024 0.00039 1.65688 A10 2.01561 0.00000 0.00026 -0.00012 0.00015 2.01575 A11 0.85799 -0.00001 0.00022 -0.00001 0.00021 0.85820 A12 2.64892 0.00000 0.00016 -0.00026 -0.00009 2.64883 A13 1.94984 -0.00001 -0.00003 -0.00004 -0.00007 1.94977 A14 1.95020 -0.00001 -0.00002 0.00000 -0.00002 1.95019 A15 1.87393 0.00000 0.00007 -0.00004 0.00003 1.87396 A16 1.90286 0.00001 -0.00003 0.00003 0.00001 1.90286 A17 1.89560 0.00000 -0.00005 0.00002 -0.00003 1.89557 A18 1.88958 0.00001 0.00006 0.00003 0.00009 1.88967 A19 1.91347 0.00000 0.00004 0.00006 0.00010 1.91357 A20 1.91823 -0.00000 -0.00004 0.00000 -0.00003 1.91819 A21 1.94789 0.00000 -0.00001 -0.00011 -0.00012 1.94777 A22 1.89954 0.00000 0.00003 0.00001 0.00004 1.89958 A23 1.89347 -0.00000 0.00001 0.00001 0.00003 1.89350 A24 1.89040 0.00000 -0.00004 0.00002 -0.00002 1.89038 A25 2.46502 0.00002 -0.00031 0.00042 0.00011 2.46513 A26 1.92557 -0.00001 0.00002 -0.00004 -0.00003 1.92555 A27 2.05595 -0.00003 0.00002 -0.00012 -0.00010 2.05585 A28 2.04311 0.00001 0.00002 0.00007 0.00009 2.04321 A29 1.93987 0.00002 0.00050 0.00001 0.00051 1.94038 A30 1.85971 -0.00000 0.00002 -0.00004 -0.00002 1.85970 A31 1.94216 -0.00001 0.00002 -0.00001 0.00001 1.94217 A32 1.95842 0.00000 0.00007 -0.00007 0.00000 1.95842 A33 1.89669 0.00000 -0.00003 0.00001 -0.00002 1.89668 A34 1.89451 -0.00000 -0.00001 0.00005 0.00004 1.89455 A35 1.91024 0.00001 -0.00008 0.00006 -0.00001 1.91023 A36 2.63464 0.00000 -0.00040 0.00062 0.00021 2.63486 A37 1.89963 -0.00001 -0.00003 -0.00003 -0.00006 1.89957 A38 1.94861 0.00000 0.00001 0.00001 0.00002 1.94863 A39 1.92094 0.00000 0.00001 0.00003 0.00004 1.92099 A40 1.88811 0.00000 -0.00001 -0.00001 -0.00002 1.88809 A41 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90049 A42 1.90519 -0.00000 0.00001 0.00001 0.00003 1.90522 A43 2.02947 -0.00002 -0.00071 -0.00008 -0.00079 2.02868 A44 1.66368 -0.00000 -0.00034 0.00006 -0.00027 1.66341 A45 1.85189 0.00000 -0.00001 -0.00000 -0.00002 1.85187 A46 2.82491 0.00002 0.00032 0.00005 0.00037 2.82528 A47 2.00837 0.00001 0.00038 0.00012 0.00050 2.00887 A48 1.68527 -0.00002 0.00040 -0.00016 0.00024 1.68551 A49 1.84985 0.00001 0.00007 0.00005 0.00012 1.84998 A50 3.18991 0.00000 0.00014 -0.00007 0.00006 3.18997 A51 3.10715 -0.00001 -0.00028 0.00013 -0.00015 3.10700 A52 3.26389 0.00001 0.00031 -0.00004 0.00028 3.26416 A53 3.02383 0.00000 -0.00045 0.00014 -0.00031 3.02352 D1 -1.08167 -0.00000 -0.00018 -0.00006 -0.00025 -1.08192 D2 1.00552 0.00000 -0.00014 -0.00001 -0.00015 1.00537 D3 3.10317 0.00000 -0.00022 -0.00005 -0.00027 3.10290 D4 -3.10514 0.00000 -0.00018 -0.00003 -0.00021 -3.10535 D5 -1.01795 0.00000 -0.00014 0.00002 -0.00012 -1.01806 D6 1.07971 0.00000 -0.00022 -0.00002 -0.00024 1.07947 D7 1.01900 -0.00000 -0.00009 -0.00014 -0.00024 1.01876 D8 3.10619 0.00000 -0.00006 -0.00009 -0.00014 3.10604 D9 -1.07934 0.00000 -0.00013 -0.00013 -0.00027 -1.07961 D10 -0.75412 0.00000 0.00030 -0.00005 0.00025 -0.75387 D11 1.31243 -0.00000 0.00022 -0.00008 0.00014 1.31256 D12 -2.90780 -0.00000 0.00022 -0.00002 0.00020 -2.90760 D13 -1.30618 -0.00001 -0.00032 -0.00008 -0.00039 -1.30657 D14 1.07896 0.00000 0.00060 -0.00013 0.00047 1.07944 D15 2.88871 -0.00001 -0.00031 -0.00007 -0.00038 2.88833 D16 -1.00934 0.00000 0.00061 -0.00012 0.00049 -1.00885 D17 0.86903 -0.00001 -0.00037 -0.00001 -0.00038 0.86865 D18 -3.02902 0.00001 0.00055 -0.00006 0.00049 -3.02853 D19 -1.11952 -0.00000 -0.00023 -0.00011 -0.00034 -1.11986 D20 0.96351 -0.00000 -0.00025 -0.00014 -0.00039 0.96312 D21 3.08215 0.00000 -0.00022 -0.00009 -0.00031 3.08184 D22 1.02085 0.00000 -0.00016 -0.00014 -0.00030 1.02055 D23 3.10388 -0.00000 -0.00019 -0.00017 -0.00035 3.10352 D24 -1.06067 0.00000 -0.00015 -0.00012 -0.00027 -1.06094 D25 3.01949 -0.00000 -0.00011 -0.00016 -0.00027 3.01922 D26 -1.18067 -0.00000 -0.00013 -0.00019 -0.00032 -1.18099 D27 0.93797 0.00000 -0.00010 -0.00015 -0.00024 0.93773 D28 -3.13269 -0.00000 -0.00037 0.00020 -0.00017 -3.13286 D29 -0.99552 -0.00000 -0.00044 0.00021 -0.00023 -0.99575 D30 1.07392 0.00000 -0.00033 0.00022 -0.00011 1.07381 D31 -1.11287 0.00000 -0.00013 0.00011 -0.00002 -1.11289 D32 1.02430 0.00000 -0.00020 0.00012 -0.00008 1.02422 D33 3.09374 0.00001 -0.00010 0.00014 0.00004 3.09377 D34 2.30444 0.00000 -0.00055 0.00023 -0.00033 2.30412 D35 -1.84157 0.00000 -0.00062 0.00024 -0.00038 -1.84195 D36 0.22787 0.00001 -0.00052 0.00025 -0.00027 0.22760 D37 -0.16825 0.00000 0.00007 -0.00003 0.00004 -0.16821 D38 -2.07026 0.00001 0.00018 -0.00007 0.00012 -2.07014 D39 1.57021 0.00001 0.00032 0.00019 0.00051 1.57072 D40 -0.47095 -0.00001 0.00077 0.00001 0.00078 -0.47017 D41 -1.88485 -0.00001 0.00100 0.00007 0.00107 -1.88378 D42 -3.03568 -0.00001 0.00002 -0.00003 -0.00001 -3.03570 D43 -1.77284 -0.00000 0.00020 -0.00044 -0.00024 -1.77308 D44 2.40030 -0.00000 0.00015 -0.00046 -0.00031 2.39999 D45 0.34108 -0.00000 0.00013 -0.00049 -0.00036 0.34072 D46 1.12507 -0.00000 -0.00078 -0.00009 -0.00087 1.12420 D47 -0.81191 0.00000 -0.00035 -0.00008 -0.00043 -0.81235 D48 2.95608 0.00001 0.00056 0.00023 0.00079 2.95687 D49 -1.26226 0.00001 0.00055 0.00021 0.00076 -1.26150 D50 0.88487 0.00001 0.00052 0.00024 0.00075 0.88562 D51 0.52911 0.00000 -0.00012 0.00024 0.00012 0.52923 D52 2.59395 -0.00000 -0.00013 0.00023 0.00009 2.59404 D53 -1.54210 0.00000 -0.00017 0.00025 0.00008 -1.54202 D54 0.33527 -0.00000 -0.00045 0.00003 -0.00041 0.33486 D55 2.39598 0.00001 0.00016 0.00009 0.00025 2.39623 D56 2.74812 -0.00001 0.00009 -0.00001 0.00007 2.74820 D57 -1.47436 -0.00000 0.00069 0.00005 0.00074 -1.47362 D58 1.37810 -0.00000 -0.00138 -0.00012 -0.00151 1.37659 D59 -0.67248 0.00000 -0.00145 -0.00006 -0.00151 -0.67400 D60 -2.74008 -0.00000 -0.00137 -0.00014 -0.00151 -2.74158 D61 -0.02015 -0.00000 0.00029 0.00037 0.00067 -0.01948 D62 -2.10273 0.00001 0.00119 0.00043 0.00162 -2.10110 D63 -1.85558 -0.00000 -0.00083 -0.00021 -0.00104 -1.85662 D64 0.08337 0.00000 -0.00042 -0.00020 -0.00062 0.08275 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-4.869433D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081953 -0.878998 -0.233196 2 8 0 3.366470 -0.613798 -0.593574 3 6 0 3.032478 0.757476 -0.467043 4 1 0 3.892516 1.356128 -0.156367 5 1 0 2.633195 1.164495 -1.399365 6 1 0 2.261088 0.834908 0.297145 7 6 0 -0.165377 -0.480712 -1.382852 8 1 0 -0.641013 -0.724940 -2.331702 9 1 0 0.025637 0.592218 -1.350684 10 1 0 0.790616 -1.000164 -1.331880 11 8 0 -2.280089 -0.175426 -0.277116 12 1 0 -2.114346 0.762456 -0.479705 13 1 0 4.013457 -0.707607 -1.291927 14 8 0 -0.466870 -0.508014 1.020916 15 6 0 0.611280 -1.299601 1.487439 16 1 0 1.052633 -0.760548 2.323686 17 1 0 0.264415 -2.271637 1.842325 18 1 0 1.378265 -1.443939 0.723479 19 6 0 -1.426986 -2.357766 -0.251046 20 1 0 -1.997208 -2.574722 -1.152359 21 1 0 -0.533095 -2.978568 -0.257105 22 1 0 -2.032368 -2.610928 0.618907 23 8 0 -1.877777 2.570379 -0.636854 24 1 0 -1.480997 2.875937 -1.452819 25 1 0 -1.179766 2.629400 0.042201 26 8 0 -0.000305 2.182817 1.323487 27 1 0 -0.239230 2.457453 2.209028 28 1 0 -0.157181 1.219258 1.288947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.470870 0.000000 3 C 4.434104 1.417022 0.000000 4 H 5.454084 2.085302 1.092964 0.000000 5 H 4.397516 2.085501 1.092847 1.779791 0.000000 6 H 3.794030 2.028300 1.088588 1.771694 1.767834 7 C 1.523303 3.621410 3.549379 4.620037 3.246380 8 H 2.149858 4.369596 4.378247 5.442042 3.893541 9 H 2.154068 3.631647 3.138348 4.118581 2.670063 10 H 2.174466 2.707286 2.977110 4.068873 2.843484 11 O 1.390134 5.672384 5.397198 6.360919 5.214901 12 H 1.954731 5.652113 5.146842 6.044781 4.852480 13 H 5.207062 0.956603 1.946592 2.358628 2.328396 14 O 1.445253 4.160801 4.007608 4.885208 4.273809 15 C 2.450415 3.520230 3.730116 4.530067 4.300413 16 H 3.332887 3.726364 3.743308 4.323878 4.479406 17 H 2.839003 4.278409 4.708596 5.506230 5.284569 18 H 2.699455 2.525218 2.999999 3.864707 3.589602 19 C 1.518592 5.112335 5.444098 6.488380 5.496365 20 H 2.134954 5.738162 6.072144 7.150694 5.956793 21 H 2.170256 4.572959 5.168694 6.195625 5.338082 22 H 2.151500 5.882695 6.178843 7.172366 6.332040 23 O 3.562932 6.135389 5.236990 5.916211 4.786106 24 H 3.968155 6.034442 5.082429 5.732822 4.456284 25 H 3.520549 5.620570 4.637502 5.233420 4.331597 26 O 3.601102 4.778216 3.799391 4.245873 3.922528 27 H 4.219780 5.503475 4.555804 4.886648 4.789892 28 H 2.752237 4.395464 3.670242 4.302059 3.875077 6 7 8 9 10 6 H 0.000000 7 C 3.231250 0.000000 8 H 4.214992 1.089126 0.000000 9 H 2.787738 1.090275 1.772491 0.000000 10 H 2.860682 1.089197 1.767754 1.766699 0.000000 11 O 4.687519 2.405797 2.685118 2.656726 3.349917 12 H 4.444454 2.481858 2.795165 2.316702 3.503117 13 H 2.824057 4.185976 4.769227 4.194724 3.236339 14 O 3.125546 2.422755 3.364139 2.660368 2.712772 15 C 2.948694 3.084209 4.060088 3.460766 2.840842 16 H 2.848282 3.911557 4.954023 4.047924 3.672768 17 H 4.003112 3.714014 4.542529 4.295810 3.459640 18 H 2.480782 2.783391 3.732101 3.205884 2.183293 19 C 4.908724 2.529026 2.759167 3.467235 2.815855 20 H 5.644442 2.791703 2.579109 3.763075 3.206777 21 H 4.759963 2.764381 3.065035 3.776057 2.611787 22 H 5.514625 3.468504 3.768145 4.286586 3.790695 23 O 4.584149 3.577428 3.906562 2.836488 4.511337 24 H 4.607751 3.605946 3.800569 2.737836 4.494330 25 H 3.889045 3.568271 4.144547 2.746495 4.352497 26 O 2.825621 3.800777 4.714443 3.111571 4.219940 27 H 3.541121 4.641106 5.559432 4.027506 5.055069 28 H 2.641860 3.166778 4.138008 2.719239 3.562708 11 12 13 14 15 11 O 0.000000 12 H 0.973722 0.000000 13 H 6.397013 6.353798 0.000000 14 O 2.254610 2.565177 5.046029 0.000000 15 C 3.568955 3.943446 4.432848 1.416566 0.000000 16 H 4.267736 4.495364 4.673536 2.017392 1.088429 17 H 3.919264 4.500671 5.130793 2.078426 1.091381 18 H 3.999233 4.302808 3.398277 2.090202 1.092124 19 C 2.343304 3.203207 5.779695 2.441576 2.880377 20 H 2.569570 3.406308 6.295529 3.366948 3.924115 21 H 3.303028 4.067574 5.186449 2.782330 2.678051 22 H 2.606893 3.548716 6.620115 2.652291 3.076167 23 O 2.798341 1.830095 6.773548 3.770327 5.068015 24 H 3.366250 2.411407 6.561760 4.312648 5.518863 25 H 3.029806 2.152047 6.315463 3.362955 4.553417 26 O 3.649747 3.120593 5.595107 2.747690 3.539512 27 H 4.156689 3.690306 6.352923 3.202720 3.919120 28 H 2.984030 2.677181 5.269530 1.775166 2.640943 16 17 18 19 20 16 H 0.000000 17 H 1.770984 0.000000 18 H 1.770231 1.782571 0.000000 19 C 3.915208 2.692667 3.107122 0.000000 20 H 4.967458 3.764961 4.023836 1.088388 0.000000 21 H 3.754280 2.354438 2.640061 1.088335 1.763008 22 H 3.980880 2.624325 3.606275 1.089678 1.771985 23 O 5.333590 5.846404 5.344817 4.963736 5.172241 24 H 5.822825 6.356253 5.618983 5.370179 5.483286 25 H 4.656235 5.417219 4.857957 5.001893 5.401673 26 O 3.282144 4.492374 3.926044 5.013129 5.722902 27 H 3.469522 4.769949 4.477052 5.536159 6.301760 28 H 2.540466 3.559539 3.125695 4.096229 4.872367 21 22 23 24 25 21 H 0.000000 22 H 1.774930 0.000000 23 O 5.722167 5.333552 0.000000 24 H 6.050080 5.890819 0.957392 0.000000 25 H 5.653058 5.340464 0.975612 1.544864 0.000000 26 O 5.424207 5.254113 2.741906 3.221916 1.797849 27 H 5.976494 5.606453 3.285823 3.889246 2.368399 28 H 4.489246 4.316898 2.914565 3.466173 2.142091 26 27 28 26 O 0.000000 27 H 0.957440 0.000000 28 H 0.976856 1.544799 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009591 -0.993069 -0.225748 2 8 0 3.401918 -0.326365 -0.513441 3 6 0 2.940549 1.010870 -0.430426 4 1 0 3.735291 1.694333 -0.120854 5 1 0 2.524555 1.355215 -1.380526 6 1 0 2.149899 1.036034 0.317412 7 6 0 -0.110361 -0.541117 -1.369241 8 1 0 -0.542055 -0.852500 -2.319438 9 1 0 -0.019667 0.545361 -1.362977 10 1 0 0.888170 -0.968336 -1.286969 11 8 0 -2.266286 -0.404823 -0.310341 12 1 0 -2.183530 0.538894 -0.535473 13 1 0 4.068886 -0.377668 -1.197262 14 8 0 -0.456964 -0.534804 1.028585 15 6 0 0.679776 -1.210973 1.535810 16 1 0 1.052482 -0.612180 2.364795 17 1 0 0.416748 -2.201568 1.910844 18 1 0 1.472198 -1.303135 0.789949 19 6 0 -1.216534 -2.497405 -0.209375 20 1 0 -1.745872 -2.789187 -1.114500 21 1 0 -0.269332 -3.032714 -0.182447 22 1 0 -1.813625 -2.783233 0.656179 23 8 0 -2.111316 2.356349 -0.737687 24 1 0 -1.727822 2.676391 -1.554452 25 1 0 -1.435685 2.497082 -0.048096 26 8 0 -0.246456 2.194517 1.265849 27 1 0 -0.527649 2.468380 2.139131 28 1 0 -0.313190 1.220005 1.254838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0106414 0.7328370 0.5607164 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4844798665 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4649226124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000037 -0.000065 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12168588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2011. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2011 1549. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1218 267. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601082733 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000676 -0.000017626 -0.000005811 2 8 -0.000005081 -0.000014791 -0.000020940 3 6 0.000005082 0.000031074 0.000000457 4 1 0.000000249 -0.000002495 -0.000004424 5 1 -0.000005368 -0.000005107 -0.000001400 6 1 -0.000001135 -0.000003581 0.000002407 7 6 -0.000000885 0.000001827 -0.000005466 8 1 -0.000000639 0.000000822 -0.000000073 9 1 -0.000001344 0.000001195 0.000000960 10 1 0.000000824 -0.000002135 0.000017522 11 8 -0.000014673 0.000009062 0.000005190 12 1 0.000002865 -0.000003550 -0.000003201 13 1 0.000010596 0.000002160 0.000004286 14 8 0.000001728 0.000036310 -0.000001854 15 6 0.000027256 -0.000049874 0.000006129 16 1 -0.000000065 0.000001163 -0.000001472 17 1 -0.000002508 0.000003494 -0.000001519 18 1 -0.000016908 0.000019948 -0.000008832 19 6 0.000008899 0.000002558 0.000004673 20 1 -0.000000865 0.000003451 -0.000000436 21 1 0.000001693 -0.000004420 -0.000000493 22 1 0.000000691 -0.000001102 0.000000820 23 8 0.000004625 0.000025994 -0.000000302 24 1 0.000000272 -0.000012047 -0.000001344 25 1 -0.000016704 -0.000025595 0.000014283 26 8 0.000007831 0.000016723 0.000004813 27 1 0.000008179 -0.000005211 0.000004056 28 1 -0.000015292 -0.000008246 -0.000008029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049874 RMS 0.000011605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020704 RMS 0.000005027 Search for a local minimum. Step number 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -9.56D-08 DEPred=-4.87D-08 R= 1.96D+00 Trust test= 1.96D+00 RLast= 5.03D-03 DXMaxT set to 5.29D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00086 0.00145 0.00170 0.00350 0.00462 Eigenvalues --- 0.00484 0.00503 0.00688 0.00905 0.01233 Eigenvalues --- 0.01555 0.01646 0.01878 0.02146 0.02503 Eigenvalues --- 0.03079 0.03378 0.04501 0.04585 0.04976 Eigenvalues --- 0.05199 0.05349 0.05506 0.05650 0.05889 Eigenvalues --- 0.06130 0.06279 0.06628 0.06864 0.07098 Eigenvalues --- 0.07462 0.07887 0.08138 0.08447 0.08989 Eigenvalues --- 0.09368 0.09627 0.10656 0.11063 0.11418 Eigenvalues --- 0.11530 0.11930 0.12743 0.13476 0.15593 Eigenvalues --- 0.15941 0.16005 0.16077 0.16152 0.16397 Eigenvalues --- 0.17019 0.17161 0.18414 0.20427 0.28222 Eigenvalues --- 0.30232 0.32077 0.33076 0.33149 0.33192 Eigenvalues --- 0.33510 0.33738 0.33789 0.33827 0.33916 Eigenvalues --- 0.33940 0.34425 0.35077 0.36658 0.40654 Eigenvalues --- 0.43887 0.47310 0.48749 0.50042 0.50454 Eigenvalues --- 0.54736 0.54837 0.55123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.62455453D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43090 0.19531 -1.56905 0.94285 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040160 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87863 -0.00000 -0.00004 0.00002 -0.00002 2.87861 R2 2.62697 0.00001 0.00002 0.00002 0.00004 2.62701 R3 2.73113 0.00000 0.00010 -0.00002 0.00008 2.73121 R4 2.86972 -0.00000 -0.00003 0.00001 -0.00002 2.86970 R5 2.67778 0.00002 0.00008 0.00002 0.00010 2.67788 R6 5.11603 -0.00000 -0.00083 0.00005 -0.00079 5.11524 R7 1.80772 0.00000 0.00001 -0.00000 0.00001 1.80773 R8 4.77197 0.00001 -0.00036 0.00023 -0.00012 4.77185 R9 2.06540 -0.00000 0.00002 -0.00002 -0.00000 2.06540 R10 2.06518 -0.00000 0.00000 -0.00001 -0.00001 2.06517 R11 2.05713 0.00000 -0.00001 0.00001 -0.00000 2.05713 R12 2.05815 -0.00000 0.00001 -0.00001 0.00001 2.05816 R13 2.06032 0.00000 0.00001 -0.00000 0.00001 2.06033 R14 2.05828 0.00000 0.00001 0.00001 0.00002 2.05830 R15 1.84007 -0.00000 0.00002 -0.00002 -0.00000 1.84007 R16 3.45838 -0.00000 0.00010 0.00021 0.00031 3.45869 R17 2.67692 0.00002 -0.00002 0.00006 0.00005 2.67697 R18 3.35458 -0.00001 -0.00008 0.00002 -0.00006 3.35452 R19 2.05683 -0.00000 0.00001 -0.00001 0.00000 2.05684 R20 2.06241 -0.00000 0.00001 -0.00002 -0.00001 2.06241 R21 2.06382 -0.00000 0.00004 -0.00003 0.00001 2.06383 R22 2.05675 0.00000 0.00002 -0.00000 0.00001 2.05677 R23 2.05665 0.00000 0.00002 -0.00001 0.00001 2.05666 R24 2.05919 0.00000 0.00001 0.00000 0.00001 2.05920 R25 1.80921 0.00000 0.00001 -0.00000 0.00001 1.80922 R26 1.84364 -0.00000 0.00005 -0.00002 0.00003 1.84367 R27 3.39744 0.00000 -0.00070 0.00009 -0.00061 3.39683 R28 1.80930 -0.00000 -0.00000 0.00000 -0.00000 1.80930 R29 1.84599 0.00000 -0.00001 0.00001 -0.00001 1.84598 A1 1.94166 0.00000 0.00004 0.00001 0.00004 1.94171 A2 1.90891 -0.00000 -0.00012 0.00001 -0.00011 1.90880 A3 1.96324 0.00000 0.00003 -0.00000 0.00003 1.96326 A4 1.83828 0.00000 0.00005 -0.00003 0.00001 1.83830 A5 1.87198 0.00000 0.00004 -0.00005 -0.00001 1.87197 A6 1.93570 -0.00000 -0.00002 0.00006 0.00004 1.93574 A7 1.50896 0.00001 -0.00016 0.00009 -0.00007 1.50888 A8 1.89600 -0.00000 -0.00008 0.00004 -0.00005 1.89595 A9 1.65688 0.00000 0.00011 -0.00003 0.00008 1.65696 A10 2.01575 0.00000 0.00020 0.00003 0.00023 2.01599 A11 0.85820 -0.00000 0.00001 -0.00006 -0.00005 0.85815 A12 2.64883 -0.00000 0.00004 0.00001 0.00005 2.64888 A13 1.94977 -0.00000 -0.00005 -0.00000 -0.00005 1.94971 A14 1.95019 -0.00001 -0.00004 0.00001 -0.00003 1.95015 A15 1.87396 -0.00001 0.00005 -0.00006 -0.00001 1.87394 A16 1.90286 0.00001 0.00001 0.00003 0.00004 1.90290 A17 1.89557 0.00000 -0.00003 0.00004 0.00000 1.89557 A18 1.88967 0.00000 0.00008 -0.00001 0.00007 1.88973 A19 1.91357 -0.00000 0.00008 0.00001 0.00009 1.91367 A20 1.91819 0.00000 -0.00003 0.00001 -0.00002 1.91818 A21 1.94777 0.00000 -0.00008 -0.00005 -0.00013 1.94764 A22 1.89958 0.00000 0.00004 -0.00000 0.00004 1.89962 A23 1.89350 -0.00000 0.00002 0.00001 0.00003 1.89353 A24 1.89038 0.00000 -0.00003 0.00001 -0.00001 1.89037 A25 2.46513 0.00001 -0.00007 0.00019 0.00012 2.46525 A26 1.92555 -0.00000 -0.00002 -0.00001 -0.00003 1.92552 A27 2.05585 -0.00001 -0.00009 -0.00005 -0.00013 2.05571 A28 2.04321 0.00000 0.00007 -0.00002 0.00005 2.04326 A29 1.94038 0.00001 0.00043 0.00008 0.00050 1.94088 A30 1.85970 -0.00000 0.00002 -0.00004 -0.00002 1.85967 A31 1.94217 -0.00001 0.00001 -0.00000 0.00000 1.94217 A32 1.95842 0.00000 -0.00002 -0.00007 -0.00009 1.95833 A33 1.89668 0.00000 -0.00001 0.00002 0.00001 1.89669 A34 1.89455 -0.00000 0.00003 0.00001 0.00004 1.89459 A35 1.91023 0.00001 -0.00002 0.00008 0.00006 1.91029 A36 2.63486 0.00001 -0.00005 0.00025 0.00021 2.63506 A37 1.89957 -0.00001 -0.00006 -0.00002 -0.00007 1.89949 A38 1.94863 0.00001 0.00003 0.00002 0.00005 1.94868 A39 1.92099 0.00000 0.00002 0.00001 0.00003 1.92102 A40 1.88809 0.00000 -0.00001 -0.00000 -0.00001 1.88808 A41 1.90049 0.00000 -0.00000 -0.00001 -0.00001 1.90048 A42 1.90522 -0.00000 0.00002 -0.00000 0.00002 1.90524 A43 2.02868 -0.00001 -0.00059 -0.00020 -0.00079 2.02789 A44 1.66341 -0.00001 -0.00016 -0.00018 -0.00034 1.66307 A45 1.85187 0.00000 -0.00001 -0.00001 -0.00002 1.85185 A46 2.82528 0.00002 0.00029 0.00011 0.00040 2.82568 A47 2.00887 0.00001 0.00032 0.00016 0.00049 2.00936 A48 1.68551 -0.00001 0.00013 -0.00001 0.00012 1.68564 A49 1.84998 0.00000 0.00008 -0.00000 0.00008 1.85005 A50 3.18997 -0.00000 0.00006 -0.00005 0.00001 3.18999 A51 3.10700 -0.00000 -0.00034 0.00013 -0.00020 3.10680 A52 3.26416 0.00001 0.00041 -0.00015 0.00025 3.26442 A53 3.02352 0.00000 -0.00022 0.00007 -0.00015 3.02337 D1 -1.08192 -0.00000 -0.00033 0.00001 -0.00031 -1.08223 D2 1.00537 -0.00000 -0.00025 0.00003 -0.00022 1.00515 D3 3.10290 0.00000 -0.00036 0.00002 -0.00033 3.10257 D4 -3.10535 -0.00000 -0.00033 0.00004 -0.00029 -3.10564 D5 -1.01806 -0.00000 -0.00025 0.00005 -0.00019 -1.01826 D6 1.07947 0.00000 -0.00036 0.00005 -0.00031 1.07916 D7 1.01876 0.00000 -0.00023 -0.00005 -0.00028 1.01848 D8 3.10604 0.00000 -0.00015 -0.00004 -0.00019 3.10586 D9 -1.07961 0.00000 -0.00026 -0.00004 -0.00030 -1.07991 D10 -0.75387 0.00000 0.00029 0.00003 0.00032 -0.75355 D11 1.31256 -0.00000 0.00019 0.00003 0.00022 1.31279 D12 -2.90760 -0.00000 0.00020 0.00007 0.00027 -2.90733 D13 -1.30657 -0.00000 -0.00018 -0.00002 -0.00020 -1.30677 D14 1.07944 0.00000 0.00053 0.00003 0.00056 1.07999 D15 2.88833 -0.00000 -0.00019 -0.00001 -0.00020 2.88813 D16 -1.00885 0.00000 0.00052 0.00004 0.00056 -1.00829 D17 0.86865 -0.00000 -0.00025 0.00003 -0.00021 0.86843 D18 -3.02853 0.00000 0.00046 0.00008 0.00055 -3.02798 D19 -1.11986 -0.00000 -0.00033 0.00002 -0.00031 -1.12017 D20 0.96312 -0.00000 -0.00037 0.00002 -0.00035 0.96277 D21 3.08184 -0.00000 -0.00031 0.00004 -0.00027 3.08157 D22 1.02055 -0.00000 -0.00024 -0.00001 -0.00025 1.02030 D23 3.10352 -0.00000 -0.00028 -0.00001 -0.00029 3.10324 D24 -1.06094 0.00000 -0.00022 0.00001 -0.00021 -1.06115 D25 3.01922 0.00000 -0.00018 -0.00004 -0.00022 3.01900 D26 -1.18099 0.00000 -0.00021 -0.00004 -0.00025 -1.18125 D27 0.93773 0.00000 -0.00015 -0.00002 -0.00018 0.93755 D28 -3.13286 -0.00000 -0.00011 0.00005 -0.00007 -3.13293 D29 -0.99575 0.00000 -0.00017 0.00009 -0.00008 -0.99583 D30 1.07381 -0.00000 -0.00007 0.00004 -0.00003 1.07378 D31 -1.11289 0.00000 0.00004 0.00011 0.00015 -1.11274 D32 1.02422 0.00001 -0.00003 0.00016 0.00013 1.02436 D33 3.09377 0.00000 0.00007 0.00011 0.00019 3.09396 D34 2.30412 0.00000 -0.00008 0.00009 0.00001 2.30413 D35 -1.84195 0.00000 -0.00014 0.00014 -0.00001 -1.84196 D36 0.22760 0.00000 -0.00004 0.00009 0.00005 0.22765 D37 -0.16821 0.00001 0.00043 0.00010 0.00052 -0.16769 D38 -2.07014 0.00000 0.00058 0.00001 0.00059 -2.06956 D39 1.57072 0.00000 0.00071 -0.00001 0.00070 1.57142 D40 -0.47017 -0.00000 0.00024 -0.00009 0.00015 -0.47002 D41 -1.88378 -0.00001 0.00056 -0.00023 0.00033 -1.88345 D42 -3.03570 -0.00001 0.00004 -0.00014 -0.00010 -3.03580 D43 -1.77308 -0.00000 -0.00032 -0.00015 -0.00047 -1.77355 D44 2.39999 -0.00000 -0.00038 -0.00014 -0.00053 2.39947 D45 0.34072 -0.00000 -0.00043 -0.00015 -0.00058 0.34014 D46 1.12420 -0.00000 -0.00058 -0.00048 -0.00106 1.12314 D47 -0.81235 0.00000 -0.00028 -0.00030 -0.00057 -0.81292 D48 2.95687 0.00001 0.00065 -0.00005 0.00061 2.95747 D49 -1.26150 0.00000 0.00066 -0.00005 0.00061 -1.26089 D50 0.88562 0.00001 0.00062 0.00000 0.00062 0.88624 D51 0.52923 0.00000 0.00011 -0.00006 0.00005 0.52928 D52 2.59404 -0.00000 0.00012 -0.00006 0.00005 2.59410 D53 -1.54202 0.00000 0.00008 -0.00001 0.00007 -1.54195 D54 0.33486 -0.00000 -0.00036 -0.00021 -0.00058 0.33428 D55 2.39623 0.00001 0.00011 -0.00006 0.00004 2.39627 D56 2.74820 -0.00001 -0.00003 -0.00018 -0.00021 2.74799 D57 -1.47362 -0.00000 0.00044 -0.00002 0.00042 -1.47320 D58 1.37659 0.00000 -0.00104 0.00028 -0.00076 1.37583 D59 -0.67400 0.00000 -0.00107 0.00036 -0.00070 -0.67470 D60 -2.74158 -0.00000 -0.00106 0.00029 -0.00077 -2.74236 D61 -0.01948 -0.00000 0.00034 0.00027 0.00061 -0.01887 D62 -2.10110 0.00001 0.00104 0.00056 0.00159 -2.09951 D63 -1.85662 0.00000 -0.00075 0.00001 -0.00074 -1.85736 D64 0.08275 0.00000 -0.00049 0.00006 -0.00043 0.08232 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002372 0.001800 NO RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-4.251506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081862 -0.878961 -0.233132 2 8 0 3.366335 -0.613600 -0.593686 3 6 0 3.032159 0.757698 -0.467321 4 1 0 3.892170 1.356458 -0.156781 5 1 0 2.632786 1.164502 -1.399692 6 1 0 2.260833 0.835124 0.296932 7 6 0 -0.165220 -0.480793 -1.382765 8 1 0 -0.640654 -0.725224 -2.331669 9 1 0 0.025733 0.592154 -1.350714 10 1 0 0.790801 -1.000181 -1.331472 11 8 0 -2.279945 -0.175262 -0.277029 12 1 0 -2.114112 0.762543 -0.479897 13 1 0 4.013394 -0.707361 -1.291984 14 8 0 -0.466629 -0.507945 1.020945 15 6 0 0.611312 -1.299889 1.487421 16 1 0 1.052529 -0.761213 2.323983 17 1 0 0.264223 -2.272012 1.841839 18 1 0 1.378416 -1.443978 0.723524 19 6 0 -1.427057 -2.357679 -0.250922 20 1 0 -1.997556 -2.574473 -1.152106 21 1 0 -0.533264 -2.978627 -0.257285 22 1 0 -2.032263 -2.610823 0.619167 23 8 0 -1.877340 2.570597 -0.637134 24 1 0 -1.479741 2.875303 -1.453024 25 1 0 -1.179676 2.629326 0.042328 26 8 0 -0.000821 2.182938 1.323788 27 1 0 -0.239559 2.457583 2.209374 28 1 0 -0.157504 1.219350 1.289279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.470668 0.000000 3 C 4.433809 1.417074 0.000000 4 H 5.453799 2.085310 1.092964 0.000000 5 H 4.397183 2.085519 1.092842 1.779810 0.000000 6 H 3.793766 2.028333 1.088587 1.771696 1.767873 7 C 1.523294 3.621073 3.548962 4.619626 3.245940 8 H 2.149920 4.369097 4.377716 5.441510 3.892949 9 H 2.154051 3.631330 3.137895 4.118127 2.669590 10 H 2.174376 2.706871 2.976672 4.068432 2.843135 11 O 1.390153 5.672116 5.396765 6.360474 5.214429 12 H 1.954729 5.651727 5.146288 6.044217 4.851869 13 H 5.206942 0.956607 1.946610 2.358545 2.328423 14 O 1.445293 4.160506 4.007281 4.884891 4.273516 15 C 2.450371 3.520249 3.730306 4.530299 4.300582 16 H 3.332915 3.726698 3.743982 4.324613 4.480106 17 H 2.838669 4.278459 4.708804 5.506567 5.284624 18 H 2.699519 2.525152 3.000058 3.864756 3.589660 19 C 1.518580 5.112329 5.443988 6.488286 5.496159 20 H 2.134894 5.738309 6.072094 7.150648 5.956619 21 H 2.170286 4.573116 5.168798 6.195767 5.338023 22 H 2.151516 5.882582 6.178653 7.172190 6.331789 23 O 3.563068 6.134911 5.236279 5.915413 4.785377 24 H 3.967485 6.032857 5.080660 5.731018 4.454499 25 H 3.520444 5.620258 4.637056 5.232920 4.331281 26 O 3.601094 4.778606 3.799783 4.246237 3.923066 27 H 4.219933 5.503797 4.556143 4.886956 4.790384 28 H 2.752287 4.395760 3.670520 4.302296 3.875474 6 7 8 9 10 6 H 0.000000 7 C 3.230906 0.000000 8 H 4.214600 1.089129 0.000000 9 H 2.787372 1.090278 1.772521 0.000000 10 H 2.860251 1.089207 1.767784 1.766701 0.000000 11 O 4.687107 2.405840 2.685383 2.656667 3.349900 12 H 4.443970 2.481780 2.795279 2.316525 3.502984 13 H 2.824073 4.185737 4.768797 4.194477 3.236110 14 O 3.125232 2.422685 3.364151 2.660339 2.712433 15 C 2.948977 3.084135 4.059939 3.460887 2.840457 16 H 2.849074 3.911717 4.954115 4.048371 3.672595 17 H 4.003434 3.713618 4.541974 4.295663 3.459009 18 H 2.480916 2.783341 3.731950 3.205939 2.182946 19 C 4.908632 2.529032 2.759139 3.467226 2.815899 20 H 5.644372 2.791802 2.579201 3.763067 3.207103 21 H 4.760129 2.764296 3.064707 3.776048 2.611757 22 H 5.514440 3.468516 3.768221 4.286588 3.790626 23 O 4.583538 3.577472 3.906824 2.836392 4.511268 24 H 4.606145 3.605036 3.799984 2.736729 4.493274 25 H 3.888584 3.568312 4.144805 2.746570 4.352405 26 O 2.825971 3.801042 4.714781 3.111954 4.220109 27 H 3.541435 4.641448 5.559874 4.027955 5.055231 28 H 2.642108 3.167075 4.138365 2.719653 3.562855 11 12 13 14 15 11 O 0.000000 12 H 0.973721 0.000000 13 H 6.396827 6.353458 0.000000 14 O 2.254669 2.565320 5.045792 0.000000 15 C 3.568955 3.943589 4.432871 1.416591 0.000000 16 H 4.267785 4.495686 4.673847 2.017398 1.088431 17 H 3.919026 4.500607 5.130815 2.078448 1.091378 18 H 3.999294 4.302872 3.398233 2.090169 1.092130 19 C 2.343298 3.203163 5.779781 2.441636 2.880226 20 H 2.569381 3.406042 6.295808 3.366961 3.924010 21 H 3.303051 4.067553 5.186651 2.782549 2.678098 22 H 2.607004 3.548835 6.620093 2.652306 3.075857 23 O 2.798483 1.830258 6.773078 3.770511 5.068312 24 H 3.365893 2.411049 6.560180 4.311993 5.518238 25 H 3.029570 2.151923 6.315208 3.362826 4.553533 26 O 3.649401 3.120385 5.595536 2.747643 3.539996 27 H 4.156591 3.690432 6.353266 3.202855 3.919667 28 H 2.983793 2.677120 5.269870 1.775137 2.641383 16 17 18 19 20 16 H 0.000000 17 H 1.770990 0.000000 18 H 1.770265 1.782609 0.000000 19 C 3.914995 2.692103 3.107262 0.000000 20 H 4.967306 3.764417 4.024077 1.088394 0.000000 21 H 3.754278 2.354063 2.640389 1.088340 1.763008 22 H 3.980376 2.623655 3.606265 1.089684 1.771985 23 O 5.334164 5.846577 5.344918 4.963851 5.172175 24 H 5.822578 6.355501 5.618061 5.369537 5.482585 25 H 4.656655 5.417214 4.857948 5.001741 5.401401 26 O 3.282980 4.492795 3.926465 5.013090 5.722759 27 H 3.470342 4.770529 4.477473 5.536240 6.301721 28 H 2.541146 3.559886 3.126091 4.096233 4.872294 21 22 23 24 25 21 H 0.000000 22 H 1.774950 0.000000 23 O 5.722300 5.333798 0.000000 24 H 6.049306 5.890401 0.957396 0.000000 25 H 5.653030 5.340300 0.975630 1.544870 0.000000 26 O 5.424485 5.253893 2.741682 3.221375 1.797526 27 H 5.976876 5.606360 3.285986 3.889177 2.368418 28 H 4.489551 4.316711 2.914579 3.465648 2.141904 26 27 28 26 O 0.000000 27 H 0.957438 0.000000 28 H 0.976853 1.544839 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009459 -0.993090 -0.225859 2 8 0 3.401822 -0.326108 -0.513274 3 6 0 2.940227 1.011110 -0.430359 4 1 0 3.734888 1.694670 -0.120794 5 1 0 2.524242 1.355302 -1.380513 6 1 0 2.149571 1.036190 0.317475 7 6 0 -0.110061 -0.541128 -1.369204 8 1 0 -0.541437 -0.852626 -2.319512 9 1 0 -0.019455 0.545361 -1.362958 10 1 0 0.888491 -0.968253 -1.286557 11 8 0 -2.266123 -0.404739 -0.310498 12 1 0 -2.183268 0.538923 -0.535817 13 1 0 4.068921 -0.377279 -1.196983 14 8 0 -0.456813 -0.534873 1.028530 15 6 0 0.679725 -1.211430 1.535761 16 1 0 1.052231 -0.613076 2.365154 17 1 0 0.416484 -2.202184 1.910217 18 1 0 1.472312 -1.303246 0.790023 19 6 0 -1.216531 -2.497397 -0.209578 20 1 0 -1.746071 -2.788978 -1.114657 21 1 0 -0.269394 -3.032845 -0.182911 22 1 0 -1.813522 -2.783276 0.656035 23 8 0 -2.110892 2.356544 -0.737958 24 1 0 -1.726441 2.675896 -1.554548 25 1 0 -1.435656 2.496925 -0.047884 26 8 0 -0.247165 2.194423 1.266301 27 1 0 -0.528260 2.468231 2.139629 28 1 0 -0.313677 1.219900 1.255236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0105459 0.7329052 0.5607540 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4877258267 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4681681247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000042 0.000045 -0.000016 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12168588. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1986. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1758 946. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1986. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1345 640. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601082778 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000184 0.000007531 0.000007337 2 8 -0.000008465 0.000012586 -0.000021929 3 6 0.000021080 0.000001241 0.000003022 4 1 -0.000002745 -0.000000354 -0.000006236 5 1 -0.000006654 -0.000002114 0.000000559 6 1 -0.000003426 -0.000003612 -0.000000457 7 6 0.000003341 -0.000004917 -0.000004114 8 1 -0.000001237 0.000001830 0.000003589 9 1 -0.000002171 -0.000002087 -0.000001235 10 1 -0.000005889 0.000002755 0.000006227 11 8 0.000000373 0.000006819 0.000000899 12 1 -0.000001223 -0.000001547 0.000004225 13 1 0.000007269 0.000000451 0.000007083 14 8 -0.000008042 0.000003885 -0.000009339 15 6 0.000021446 -0.000025048 0.000003754 16 1 0.000001342 -0.000000006 -0.000004925 17 1 -0.000000512 0.000004610 -0.000001116 18 1 -0.000015615 0.000014174 0.000001037 19 6 0.000004073 -0.000005396 -0.000001305 20 1 0.000001056 0.000001777 0.000003004 21 1 -0.000001300 -0.000000094 0.000001325 22 1 0.000003178 0.000000264 -0.000001711 23 8 0.000006629 0.000016183 -0.000005489 24 1 -0.000000899 -0.000007590 0.000002473 25 1 -0.000020746 -0.000019397 0.000008875 26 8 0.000014516 0.000018606 0.000005343 27 1 0.000005125 -0.000007524 0.000003868 28 1 -0.000010321 -0.000013026 -0.000004766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025048 RMS 0.000008338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014927 RMS 0.000003701 Search for a local minimum. Step number 30 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -4.45D-08 DEPred=-4.25D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.01D-03 DXMaxT set to 5.29D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00085 0.00140 0.00172 0.00316 0.00449 Eigenvalues --- 0.00472 0.00494 0.00684 0.00855 0.01209 Eigenvalues --- 0.01517 0.01654 0.01879 0.02164 0.02577 Eigenvalues --- 0.03048 0.03352 0.04507 0.04590 0.04810 Eigenvalues --- 0.05093 0.05337 0.05499 0.05651 0.05887 Eigenvalues --- 0.06143 0.06286 0.06512 0.06746 0.07169 Eigenvalues --- 0.07649 0.07868 0.08127 0.08460 0.08961 Eigenvalues --- 0.09385 0.09526 0.10690 0.11045 0.11424 Eigenvalues --- 0.11552 0.11656 0.12671 0.13537 0.15547 Eigenvalues --- 0.15920 0.16006 0.16065 0.16118 0.16388 Eigenvalues --- 0.17087 0.17168 0.18118 0.20229 0.28226 Eigenvalues --- 0.30270 0.32073 0.33023 0.33143 0.33198 Eigenvalues --- 0.33488 0.33739 0.33792 0.33824 0.33911 Eigenvalues --- 0.33972 0.34461 0.35050 0.37082 0.40403 Eigenvalues --- 0.44802 0.47288 0.48963 0.50057 0.50438 Eigenvalues --- 0.54764 0.54838 0.55188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.57674536D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46856 -0.46856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032910 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87861 -0.00000 -0.00001 0.00000 -0.00001 2.87860 R2 2.62701 0.00000 0.00002 -0.00000 0.00002 2.62702 R3 2.73121 -0.00001 0.00004 -0.00002 0.00002 2.73123 R4 2.86970 0.00000 -0.00001 0.00000 -0.00001 2.86969 R5 2.67788 -0.00001 0.00005 -0.00002 0.00003 2.67791 R6 5.11524 0.00000 -0.00037 0.00049 0.00012 5.11537 R7 1.80773 -0.00000 0.00000 -0.00000 0.00000 1.80773 R8 4.77185 0.00001 -0.00006 0.00049 0.00043 4.77228 R9 2.06540 -0.00000 -0.00000 -0.00001 -0.00001 2.06539 R10 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R11 2.05713 0.00000 -0.00000 0.00001 0.00001 2.05714 R12 2.05816 -0.00000 0.00000 -0.00001 -0.00000 2.05815 R13 2.06033 -0.00000 0.00000 -0.00000 -0.00000 2.06033 R14 2.05830 -0.00000 0.00001 -0.00001 0.00000 2.05830 R15 1.84007 -0.00001 -0.00000 -0.00001 -0.00001 1.84006 R16 3.45869 -0.00000 0.00014 -0.00004 0.00011 3.45879 R17 2.67697 0.00001 0.00002 0.00002 0.00004 2.67701 R18 3.35452 -0.00001 -0.00003 -0.00011 -0.00013 3.35439 R19 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R20 2.06241 -0.00000 -0.00000 -0.00001 -0.00001 2.06239 R21 2.06383 -0.00001 0.00001 -0.00002 -0.00002 2.06381 R22 2.05677 -0.00000 0.00001 -0.00000 0.00000 2.05677 R23 2.05666 -0.00000 0.00000 -0.00000 0.00000 2.05667 R24 2.05920 -0.00000 0.00000 -0.00000 0.00000 2.05920 R25 1.80922 -0.00000 0.00000 -0.00000 0.00000 1.80922 R26 1.84367 -0.00000 0.00002 -0.00001 0.00001 1.84368 R27 3.39683 0.00001 -0.00029 0.00016 -0.00013 3.39671 R28 1.80930 -0.00000 -0.00000 0.00000 -0.00000 1.80929 R29 1.84598 0.00001 -0.00000 0.00001 0.00001 1.84599 A1 1.94171 -0.00000 0.00002 0.00000 0.00002 1.94173 A2 1.90880 0.00000 -0.00005 0.00001 -0.00004 1.90875 A3 1.96326 -0.00000 0.00001 -0.00001 0.00000 1.96327 A4 1.83830 0.00000 0.00001 0.00000 0.00001 1.83831 A5 1.87197 0.00000 -0.00001 0.00001 0.00001 1.87197 A6 1.93574 -0.00000 0.00002 -0.00002 0.00000 1.93574 A7 1.50888 0.00001 -0.00003 0.00002 -0.00002 1.50887 A8 1.89595 0.00000 -0.00002 0.00003 0.00001 1.89596 A9 1.65696 0.00000 0.00004 -0.00012 -0.00008 1.65687 A10 2.01599 0.00000 0.00011 0.00017 0.00028 2.01626 A11 0.85815 -0.00000 -0.00002 -0.00019 -0.00022 0.85793 A12 2.64888 0.00000 0.00002 0.00008 0.00010 2.64898 A13 1.94971 0.00000 -0.00003 0.00002 -0.00001 1.94970 A14 1.95015 -0.00000 -0.00002 -0.00001 -0.00002 1.95013 A15 1.87394 -0.00001 -0.00001 -0.00002 -0.00003 1.87392 A16 1.90290 0.00000 0.00002 0.00001 0.00003 1.90293 A17 1.89557 0.00000 0.00000 0.00002 0.00002 1.89560 A18 1.88973 0.00000 0.00003 -0.00002 0.00001 1.88974 A19 1.91367 -0.00000 0.00004 -0.00001 0.00004 1.91371 A20 1.91818 0.00000 -0.00001 0.00000 -0.00001 1.91817 A21 1.94764 0.00000 -0.00006 0.00000 -0.00006 1.94758 A22 1.89962 -0.00000 0.00002 -0.00000 0.00001 1.89963 A23 1.89353 0.00000 0.00001 0.00000 0.00002 1.89355 A24 1.89037 -0.00000 -0.00001 -0.00000 -0.00001 1.89036 A25 2.46525 0.00001 0.00006 -0.00008 -0.00002 2.46523 A26 1.92552 0.00000 -0.00001 -0.00000 -0.00001 1.92551 A27 2.05571 -0.00000 -0.00006 -0.00001 -0.00007 2.05564 A28 2.04326 0.00000 0.00002 0.00001 0.00004 2.04329 A29 1.94088 0.00000 0.00024 -0.00000 0.00023 1.94111 A30 1.85967 0.00000 -0.00001 -0.00000 -0.00001 1.85966 A31 1.94217 -0.00000 0.00000 -0.00001 -0.00001 1.94216 A32 1.95833 -0.00000 -0.00004 -0.00004 -0.00009 1.95825 A33 1.89669 0.00000 0.00001 0.00002 0.00002 1.89671 A34 1.89459 -0.00000 0.00002 0.00000 0.00002 1.89461 A35 1.91029 0.00001 0.00003 0.00004 0.00007 1.91035 A36 2.63506 0.00001 0.00010 -0.00011 -0.00001 2.63505 A37 1.89949 -0.00000 -0.00003 0.00000 -0.00003 1.89946 A38 1.94868 0.00000 0.00002 0.00001 0.00003 1.94871 A39 1.92102 -0.00000 0.00001 -0.00001 0.00000 1.92102 A40 1.88808 0.00000 -0.00001 0.00001 0.00000 1.88808 A41 1.90048 0.00000 -0.00001 0.00000 -0.00000 1.90047 A42 1.90524 -0.00000 0.00001 -0.00001 0.00000 1.90524 A43 2.02789 -0.00000 -0.00037 0.00002 -0.00035 2.02754 A44 1.66307 -0.00001 -0.00016 -0.00003 -0.00019 1.66288 A45 1.85185 0.00000 -0.00001 -0.00000 -0.00001 1.85184 A46 2.82568 0.00001 0.00019 0.00003 0.00022 2.82589 A47 2.00936 0.00001 0.00023 -0.00000 0.00023 2.00958 A48 1.68564 -0.00001 0.00006 -0.00015 -0.00009 1.68554 A49 1.85005 -0.00000 0.00004 -0.00004 -0.00000 1.85005 A50 3.18999 -0.00000 0.00001 -0.00006 -0.00006 3.18993 A51 3.10680 -0.00000 -0.00009 -0.00002 -0.00012 3.10668 A52 3.26442 0.00000 0.00012 -0.00002 0.00010 3.26451 A53 3.02337 0.00000 -0.00007 0.00019 0.00012 3.02349 D1 -1.08223 0.00000 -0.00015 -0.00007 -0.00022 -1.08246 D2 1.00515 -0.00000 -0.00010 -0.00008 -0.00018 1.00496 D3 3.10257 0.00000 -0.00016 -0.00008 -0.00023 3.10234 D4 -3.10564 -0.00000 -0.00013 -0.00009 -0.00022 -3.10586 D5 -1.01826 -0.00000 -0.00009 -0.00009 -0.00019 -1.01844 D6 1.07916 -0.00000 -0.00014 -0.00009 -0.00023 1.07893 D7 1.01848 0.00000 -0.00013 -0.00007 -0.00020 1.01828 D8 3.10586 0.00000 -0.00009 -0.00007 -0.00016 3.10570 D9 -1.07991 0.00000 -0.00014 -0.00007 -0.00021 -1.08011 D10 -0.75355 -0.00000 0.00015 0.00001 0.00016 -0.75339 D11 1.31279 0.00000 0.00010 0.00003 0.00013 1.31291 D12 -2.90733 -0.00000 0.00013 0.00001 0.00014 -2.90719 D13 -1.30677 0.00000 -0.00009 0.00015 0.00006 -1.30672 D14 1.07999 0.00000 0.00026 0.00015 0.00041 1.08040 D15 2.88813 0.00000 -0.00009 0.00014 0.00004 2.88817 D16 -1.00829 0.00000 0.00026 0.00013 0.00040 -1.00790 D17 0.86843 -0.00000 -0.00010 0.00013 0.00003 0.86846 D18 -3.02798 -0.00000 0.00026 0.00013 0.00038 -3.02760 D19 -1.12017 -0.00000 -0.00015 0.00000 -0.00014 -1.12031 D20 0.96277 0.00000 -0.00016 0.00002 -0.00015 0.96262 D21 3.08157 -0.00000 -0.00013 0.00001 -0.00012 3.08145 D22 1.02030 -0.00000 -0.00012 0.00001 -0.00011 1.02019 D23 3.10324 0.00000 -0.00013 0.00002 -0.00011 3.10313 D24 -1.06115 0.00000 -0.00010 0.00001 -0.00009 -1.06123 D25 3.01900 0.00000 -0.00010 0.00001 -0.00009 3.01891 D26 -1.18125 0.00000 -0.00012 0.00003 -0.00009 -1.18134 D27 0.93755 0.00000 -0.00008 0.00001 -0.00007 0.93748 D28 -3.13293 -0.00000 -0.00003 0.00005 0.00002 -3.13291 D29 -0.99583 0.00000 -0.00004 0.00007 0.00003 -0.99580 D30 1.07378 -0.00000 -0.00001 0.00003 0.00002 1.07379 D31 -1.11274 0.00000 0.00007 0.00024 0.00031 -1.11243 D32 1.02436 0.00001 0.00006 0.00026 0.00032 1.02468 D33 3.09396 0.00000 0.00009 0.00021 0.00030 3.09426 D34 2.30413 0.00000 0.00001 0.00023 0.00023 2.30436 D35 -1.84196 0.00000 -0.00000 0.00025 0.00024 -1.84172 D36 0.22765 -0.00000 0.00002 0.00021 0.00023 0.22787 D37 -0.16769 0.00000 0.00025 0.00037 0.00061 -0.16707 D38 -2.06956 0.00000 0.00028 0.00031 0.00058 -2.06897 D39 1.57142 0.00000 0.00033 0.00023 0.00056 1.57198 D40 -0.47002 0.00000 0.00007 -0.00033 -0.00026 -0.47029 D41 -1.88345 -0.00000 0.00015 -0.00042 -0.00027 -1.88372 D42 -3.03580 -0.00000 -0.00005 -0.00027 -0.00031 -3.03611 D43 -1.77355 -0.00000 -0.00022 -0.00018 -0.00040 -1.77395 D44 2.39947 -0.00000 -0.00025 -0.00018 -0.00042 2.39905 D45 0.34014 0.00000 -0.00027 -0.00017 -0.00045 0.33969 D46 1.12314 -0.00000 -0.00050 -0.00024 -0.00074 1.12240 D47 -0.81292 0.00000 -0.00027 -0.00021 -0.00048 -0.81340 D48 2.95747 0.00000 0.00028 -0.00010 0.00018 2.95766 D49 -1.26089 -0.00000 0.00028 -0.00009 0.00020 -1.26070 D50 0.88624 0.00000 0.00029 -0.00008 0.00021 0.88645 D51 0.52928 -0.00000 0.00003 -0.00011 -0.00008 0.52920 D52 2.59410 -0.00000 0.00003 -0.00009 -0.00007 2.59403 D53 -1.54195 0.00000 0.00003 -0.00008 -0.00005 -1.54200 D54 0.33428 0.00000 -0.00027 -0.00023 -0.00050 0.33378 D55 2.39627 0.00000 0.00002 -0.00029 -0.00027 2.39601 D56 2.74799 -0.00000 -0.00010 -0.00023 -0.00033 2.74767 D57 -1.47320 0.00000 0.00020 -0.00029 -0.00009 -1.47329 D58 1.37583 0.00000 -0.00036 0.00037 0.00002 1.37585 D59 -0.67470 0.00000 -0.00033 0.00040 0.00007 -0.67463 D60 -2.74236 0.00000 -0.00036 0.00036 -0.00001 -2.74237 D61 -0.01887 0.00000 0.00029 0.00014 0.00042 -0.01845 D62 -2.09951 0.00001 0.00075 0.00013 0.00087 -2.09864 D63 -1.85736 0.00001 -0.00034 0.00020 -0.00015 -1.85750 D64 0.08232 -0.00000 -0.00020 0.00007 -0.00013 0.08219 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002043 0.001800 NO RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.788251D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081896 -0.878953 -0.233079 2 8 0 3.366468 -0.613303 -0.593871 3 6 0 3.032045 0.757942 -0.467425 4 1 0 3.892000 1.356858 -0.157043 5 1 0 2.632408 1.164653 -1.399721 6 1 0 2.260844 0.835178 0.296978 7 6 0 -0.165207 -0.480967 -1.382733 8 1 0 -0.640549 -0.725569 -2.331637 9 1 0 0.025740 0.591985 -1.350839 10 1 0 0.790814 -1.000338 -1.331238 11 8 0 -2.279901 -0.175103 -0.276977 12 1 0 -2.113956 0.762638 -0.480028 13 1 0 4.013619 -0.706907 -1.292107 14 8 0 -0.466552 -0.507938 1.020956 15 6 0 0.611351 -1.300035 1.487324 16 1 0 1.052595 -0.761499 2.323961 17 1 0 0.264190 -2.272183 1.841585 18 1 0 1.378403 -1.443989 0.723362 19 6 0 -1.427267 -2.357627 -0.250775 20 1 0 -1.997915 -2.574347 -1.151883 21 1 0 -0.533566 -2.978709 -0.257245 22 1 0 -2.032402 -2.610673 0.619392 23 8 0 -1.876843 2.570689 -0.637446 24 1 0 -1.478660 2.874882 -1.453244 25 1 0 -1.179469 2.629240 0.042334 26 8 0 -0.001084 2.182903 1.324151 27 1 0 -0.239973 2.457414 2.209736 28 1 0 -0.157746 1.219312 1.289479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.470871 0.000000 3 C 4.433831 1.417089 0.000000 4 H 5.453831 2.085315 1.092959 0.000000 5 H 4.396980 2.085514 1.092840 1.779821 0.000000 6 H 3.793826 2.028328 1.088590 1.771710 1.767881 7 C 1.523291 3.621125 3.548958 4.619615 3.245767 8 H 2.149945 4.369053 4.377675 5.441449 3.892769 9 H 2.154044 3.631279 3.137807 4.118027 2.669280 10 H 2.174335 2.706936 2.976716 4.068471 2.843122 11 O 1.390161 5.672207 5.396630 6.360319 5.214046 12 H 1.954726 5.651657 5.146019 6.043916 4.851332 13 H 5.207246 0.956608 1.946631 2.358451 2.328532 14 O 1.445304 4.160627 4.007232 4.884887 4.273264 15 C 2.450344 3.520461 3.730425 4.530528 4.300510 16 H 3.332912 3.726891 3.744163 4.324932 4.480142 17 H 2.838533 4.278722 4.708949 5.506856 5.284540 18 H 2.699466 2.525380 3.000167 3.864974 3.589571 19 C 1.518576 5.112757 5.444187 6.488512 5.496134 20 H 2.134866 5.738787 6.072325 7.150887 5.956629 21 H 2.170305 4.573700 5.169170 6.196194 5.338172 22 H 2.151516 5.882966 6.178783 7.172356 6.331694 23 O 3.563072 6.134494 5.235660 5.914704 4.784490 24 H 3.967052 6.031685 5.079344 5.729618 4.452935 25 H 3.520340 5.619999 4.636643 5.232447 4.330698 26 O 3.601122 4.778911 3.800017 4.246456 3.923212 27 H 4.219896 5.504175 4.556479 4.887338 4.790614 28 H 2.752263 4.396086 3.670741 4.302533 3.875531 6 7 8 9 10 6 H 0.000000 7 C 3.231005 0.000000 8 H 4.214693 1.089128 0.000000 9 H 2.787496 1.090277 1.772528 0.000000 10 H 2.860279 1.089208 1.767795 1.766696 0.000000 11 O 4.687052 2.405864 2.685539 2.656612 3.349891 12 H 4.443858 2.481744 2.795379 2.316405 3.502904 13 H 2.824082 4.185911 4.768884 4.194490 3.236372 14 O 3.125187 2.422655 3.364152 2.660374 2.712240 15 C 2.949049 3.084014 4.059770 3.460903 2.840127 16 H 2.849193 3.911690 4.954051 4.048518 3.672336 17 H 4.003515 3.713363 4.541625 4.295566 3.458574 18 H 2.480949 2.783124 3.731664 3.205806 2.182537 19 C 4.908789 2.529027 2.759081 3.467215 2.815940 20 H 5.644563 2.791836 2.579194 3.763034 3.207286 21 H 4.760423 2.764258 3.064504 3.776059 2.611780 22 H 5.514508 3.468511 3.768215 4.286581 3.790605 23 O 4.583187 3.577395 3.906920 2.836198 4.511095 24 H 4.605167 3.604422 3.799639 2.735932 4.492519 25 H 3.888348 3.568324 4.144988 2.746610 4.352304 26 O 2.826264 3.801363 4.715179 3.112444 4.220334 27 H 3.541805 4.641714 5.560209 4.028414 5.055400 28 H 2.642384 3.167290 4.138617 2.720016 3.562972 11 12 13 14 15 11 O 0.000000 12 H 0.973718 0.000000 13 H 6.397007 6.353441 0.000000 14 O 2.254693 2.565396 5.045967 0.000000 15 C 3.568974 3.943653 4.433110 1.416614 0.000000 16 H 4.267818 4.495820 4.674034 2.017405 1.088429 17 H 3.918986 4.500623 5.131114 2.078456 1.091372 18 H 3.999242 4.302781 3.398495 2.090123 1.092122 19 C 2.343306 3.203148 5.780354 2.441644 2.880183 20 H 2.569309 3.405925 6.296470 3.366949 3.923972 21 H 3.303071 4.067547 5.187380 2.782624 2.678116 22 H 2.607055 3.548888 6.620613 2.652288 3.075794 23 O 2.798530 1.830315 6.772648 3.770565 5.068359 24 H 3.365710 2.410876 6.558987 4.311554 5.517701 25 H 3.029398 2.151821 6.314964 3.362713 4.553487 26 O 3.649220 3.120327 5.595860 2.747583 3.540136 27 H 4.156344 3.690381 6.353651 3.202788 3.919829 28 H 2.983575 2.677026 5.270218 1.775066 2.641546 16 17 18 19 20 16 H 0.000000 17 H 1.770998 0.000000 18 H 1.770272 1.782638 0.000000 19 C 3.914921 2.691896 3.107324 0.000000 20 H 4.967245 3.764210 4.024149 1.088394 0.000000 21 H 3.754271 2.353866 2.640564 1.088341 1.763010 22 H 3.980227 2.623484 3.606321 1.089684 1.771983 23 O 5.334324 5.846625 5.344723 4.963863 5.172108 24 H 5.822181 6.354975 5.617212 5.369146 5.482202 25 H 4.656720 5.417140 4.857747 5.001616 5.401234 26 O 3.283194 4.492872 3.926612 5.013064 5.722718 27 H 3.470617 4.770619 4.477656 5.536101 6.301545 28 H 2.541395 3.559971 3.126246 4.096165 4.872199 21 22 23 24 25 21 H 0.000000 22 H 1.774951 0.000000 23 O 5.722304 5.333887 0.000000 24 H 6.048813 5.890141 0.957397 0.000000 25 H 5.652966 5.340148 0.975633 1.544865 0.000000 26 O 5.424628 5.253695 2.741662 3.221177 1.797459 27 H 5.976925 5.606024 3.286125 3.889222 2.368503 28 H 4.489652 4.316496 2.914542 3.465293 2.141772 26 27 28 26 O 0.000000 27 H 0.957437 0.000000 28 H 0.976858 1.544840 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009702 -0.992907 -0.225924 2 8 0 3.401881 -0.326519 -0.513247 3 6 0 2.940313 1.010717 -0.430212 4 1 0 3.735026 1.694242 -0.120721 5 1 0 2.524207 1.354929 -1.380304 6 1 0 2.149750 1.035746 0.317726 7 6 0 -0.110068 -0.541245 -1.369199 8 1 0 -0.541337 -0.852766 -2.319547 9 1 0 -0.019243 0.545225 -1.363046 10 1 0 0.888384 -0.968558 -1.286306 11 8 0 -2.266174 -0.404136 -0.310620 12 1 0 -2.182989 0.539465 -0.536063 13 1 0 4.069091 -0.377624 -1.196854 14 8 0 -0.456935 -0.534862 1.028487 15 6 0 0.679409 -1.211838 1.535655 16 1 0 1.052019 -0.613741 2.365184 17 1 0 0.415872 -2.202593 1.909882 18 1 0 1.471964 -1.303650 0.789896 19 6 0 -1.217264 -2.497142 -0.209648 20 1 0 -1.746960 -2.788503 -1.114708 21 1 0 -0.270317 -3.032930 -0.183051 22 1 0 -1.814313 -2.782839 0.655985 23 8 0 -2.109883 2.357105 -0.738276 24 1 0 -1.724683 2.675968 -1.554705 25 1 0 -1.434943 2.497114 -0.047831 26 8 0 -0.247084 2.194314 1.266765 27 1 0 -0.528321 2.467986 2.140089 28 1 0 -0.313771 1.219800 1.255482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0104779 0.7329140 0.5607655 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4861966771 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4666391642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000029 0.000033 0.000103 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12168588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1990. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1990 138. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1990. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1780 181. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601082776 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000833 0.000015247 0.000010469 2 8 -0.000009394 0.000017783 -0.000019038 3 6 0.000019965 -0.000012728 0.000002330 4 1 -0.000002877 0.000001464 -0.000005510 5 1 -0.000005782 0.000001009 0.000000341 6 1 -0.000001982 -0.000001551 -0.000001991 7 6 0.000002804 -0.000005925 -0.000002363 8 1 -0.000001720 0.000001979 0.000003628 9 1 -0.000001977 -0.000002501 -0.000001545 10 1 -0.000006310 0.000004143 -0.000000792 11 8 0.000006783 0.000001593 -0.000000152 12 1 -0.000001838 0.000001053 0.000006267 13 1 0.000005548 0.000002034 0.000006657 14 8 -0.000009307 -0.000011207 -0.000007888 15 6 0.000009116 -0.000003746 0.000000772 16 1 0.000002278 -0.000000823 -0.000004829 17 1 0.000001721 0.000002507 -0.000000990 18 1 -0.000008421 0.000006294 0.000005001 19 6 -0.000000228 -0.000006775 -0.000003482 20 1 0.000001473 -0.000000140 0.000003396 21 1 -0.000001460 0.000002034 0.000001297 22 1 0.000003223 0.000000210 -0.000001675 23 8 0.000006754 0.000011358 -0.000006420 24 1 -0.000001039 -0.000005118 0.000003322 25 1 -0.000020652 -0.000014354 0.000008255 26 8 0.000013369 0.000014335 0.000003979 27 1 0.000003672 -0.000006035 0.000003403 28 1 -0.000004550 -0.000012140 -0.000002443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020652 RMS 0.000007157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017689 RMS 0.000003328 Search for a local minimum. Step number 31 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 2.41D-09 DEPred=-1.79D-08 R=-1.35D-01 Trust test=-1.35D-01 RLast= 2.53D-03 DXMaxT set to 2.65D-01 ITU= -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00084 0.00131 0.00168 0.00267 0.00393 Eigenvalues --- 0.00474 0.00500 0.00681 0.00785 0.01182 Eigenvalues --- 0.01577 0.01662 0.01877 0.02186 0.02586 Eigenvalues --- 0.03085 0.03381 0.04220 0.04491 0.04600 Eigenvalues --- 0.05034 0.05366 0.05493 0.05631 0.05893 Eigenvalues --- 0.06097 0.06270 0.06379 0.06686 0.07160 Eigenvalues --- 0.07611 0.07853 0.08271 0.08466 0.08937 Eigenvalues --- 0.09406 0.09589 0.10642 0.11010 0.11406 Eigenvalues --- 0.11510 0.11621 0.12672 0.13454 0.15774 Eigenvalues --- 0.15947 0.16004 0.16095 0.16191 0.16424 Eigenvalues --- 0.17047 0.17223 0.18181 0.19952 0.28224 Eigenvalues --- 0.30363 0.32053 0.33067 0.33141 0.33204 Eigenvalues --- 0.33496 0.33736 0.33789 0.33827 0.33893 Eigenvalues --- 0.33939 0.34498 0.35067 0.36663 0.41259 Eigenvalues --- 0.45369 0.47454 0.48602 0.50178 0.50492 Eigenvalues --- 0.54766 0.54839 0.55228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.50059550D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.32171 -1.47527 0.15355 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035022 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87860 -0.00000 -0.00000 0.00001 0.00000 2.87861 R2 2.62702 -0.00000 0.00002 -0.00001 0.00001 2.62703 R3 2.73123 -0.00001 0.00001 -0.00003 -0.00002 2.73121 R4 2.86969 0.00000 -0.00001 0.00001 0.00000 2.86970 R5 2.67791 -0.00002 0.00002 -0.00003 -0.00001 2.67790 R6 5.11537 0.00000 0.00028 0.00011 0.00039 5.11576 R7 1.80773 -0.00000 0.00000 -0.00000 -0.00000 1.80773 R8 4.77228 0.00001 0.00059 0.00012 0.00071 4.77299 R9 2.06539 -0.00000 -0.00001 -0.00000 -0.00001 2.06538 R10 2.06517 0.00000 -0.00000 0.00001 0.00000 2.06517 R11 2.05714 0.00000 0.00001 -0.00000 0.00001 2.05714 R12 2.05815 -0.00000 -0.00000 -0.00000 -0.00000 2.05815 R13 2.06033 -0.00000 -0.00000 0.00000 -0.00000 2.06032 R14 2.05830 -0.00000 -0.00000 -0.00001 -0.00001 2.05830 R15 1.84006 -0.00000 -0.00001 -0.00000 -0.00001 1.84005 R16 3.45879 -0.00000 0.00009 0.00006 0.00015 3.45894 R17 2.67701 -0.00000 0.00005 -0.00000 0.00004 2.67706 R18 3.35439 -0.00000 -0.00017 -0.00003 -0.00020 3.35419 R19 2.05683 -0.00000 -0.00000 -0.00000 -0.00001 2.05683 R20 2.06239 -0.00000 -0.00001 -0.00000 -0.00002 2.06238 R21 2.06381 -0.00000 -0.00002 -0.00000 -0.00003 2.06379 R22 2.05677 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R23 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05666 R24 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R25 1.80922 -0.00000 0.00000 0.00000 0.00000 1.80922 R26 1.84368 -0.00000 0.00000 -0.00001 -0.00000 1.84368 R27 3.39671 0.00001 -0.00007 0.00010 0.00003 3.39674 R28 1.80929 -0.00000 -0.00000 0.00000 -0.00000 1.80929 R29 1.84599 0.00001 0.00001 0.00001 0.00002 1.84602 A1 1.94173 -0.00000 0.00003 -0.00001 0.00001 1.94174 A2 1.90875 0.00000 -0.00004 0.00004 0.00000 1.90875 A3 1.96327 -0.00000 -0.00000 -0.00001 -0.00002 1.96325 A4 1.83831 0.00000 0.00001 -0.00001 0.00000 1.83831 A5 1.87197 0.00000 0.00001 -0.00000 0.00000 1.87198 A6 1.93574 -0.00000 -0.00000 -0.00001 -0.00001 1.93574 A7 1.50887 0.00001 -0.00001 0.00008 0.00007 1.50894 A8 1.89596 0.00000 0.00002 0.00001 0.00004 1.89600 A9 1.65687 0.00000 -0.00012 -0.00002 -0.00015 1.65672 A10 2.01626 0.00000 0.00033 0.00004 0.00037 2.01663 A11 0.85793 -0.00000 -0.00028 0.00001 -0.00027 0.85766 A12 2.64898 0.00000 0.00013 0.00006 0.00019 2.64917 A13 1.94970 0.00000 -0.00000 0.00002 0.00002 1.94972 A14 1.95013 0.00000 -0.00003 0.00001 -0.00001 1.95011 A15 1.87392 -0.00000 -0.00003 -0.00000 -0.00003 1.87388 A16 1.90293 -0.00000 0.00003 -0.00000 0.00002 1.90295 A17 1.89560 0.00000 0.00003 -0.00000 0.00003 1.89562 A18 1.88974 -0.00000 0.00000 -0.00002 -0.00002 1.88972 A19 1.91371 -0.00000 0.00004 -0.00002 0.00002 1.91372 A20 1.91817 0.00000 -0.00000 0.00001 0.00001 1.91818 A21 1.94758 0.00000 -0.00005 0.00003 -0.00003 1.94756 A22 1.89963 -0.00000 0.00001 -0.00001 0.00000 1.89963 A23 1.89355 0.00000 0.00002 -0.00000 0.00001 1.89356 A24 1.89036 -0.00000 -0.00001 -0.00000 -0.00001 1.89035 A25 2.46523 0.00000 -0.00005 0.00004 -0.00001 2.46522 A26 1.92551 0.00000 -0.00001 0.00001 -0.00000 1.92551 A27 2.05564 0.00000 -0.00008 0.00002 -0.00006 2.05558 A28 2.04329 0.00000 0.00004 -0.00005 -0.00001 2.04328 A29 1.94111 -0.00001 0.00023 -0.00005 0.00018 1.94129 A30 1.85966 0.00000 -0.00002 -0.00000 -0.00002 1.85964 A31 1.94216 -0.00000 -0.00001 -0.00000 -0.00002 1.94214 A32 1.95825 -0.00000 -0.00010 0.00001 -0.00009 1.95816 A33 1.89671 0.00000 0.00003 0.00000 0.00003 1.89675 A34 1.89461 -0.00000 0.00002 -0.00001 0.00002 1.89463 A35 1.91035 0.00000 0.00008 -0.00001 0.00007 1.91042 A36 2.63505 0.00001 -0.00005 0.00005 0.00000 2.63505 A37 1.89946 0.00000 -0.00003 0.00002 -0.00001 1.89945 A38 1.94871 -0.00000 0.00003 -0.00002 0.00001 1.94873 A39 1.92102 -0.00000 0.00000 -0.00001 -0.00000 1.92102 A40 1.88808 0.00000 0.00000 0.00001 0.00001 1.88809 A41 1.90047 -0.00000 -0.00000 0.00000 -0.00000 1.90047 A42 1.90524 0.00000 -0.00000 -0.00000 -0.00001 1.90523 A43 2.02754 -0.00000 -0.00034 -0.00008 -0.00042 2.02712 A44 1.66288 -0.00001 -0.00019 -0.00012 -0.00031 1.66257 A45 1.85184 0.00000 -0.00002 -0.00001 -0.00003 1.85181 A46 2.82589 0.00001 0.00023 0.00006 0.00029 2.82618 A47 2.00958 0.00000 0.00022 0.00007 0.00029 2.00987 A48 1.68554 -0.00001 -0.00014 0.00000 -0.00014 1.68541 A49 1.85005 -0.00000 -0.00002 -0.00001 -0.00003 1.85002 A50 3.18993 -0.00000 -0.00008 0.00002 -0.00006 3.18987 A51 3.10668 -0.00000 -0.00012 0.00007 -0.00005 3.10664 A52 3.26451 -0.00000 0.00009 -0.00008 0.00001 3.26452 A53 3.02349 0.00000 0.00018 0.00004 0.00021 3.02370 D1 -1.08246 0.00000 -0.00024 0.00010 -0.00014 -1.08260 D2 1.00496 -0.00000 -0.00021 0.00008 -0.00012 1.00484 D3 3.10234 -0.00000 -0.00026 0.00010 -0.00015 3.10219 D4 -3.10586 -0.00000 -0.00025 0.00010 -0.00015 -3.10602 D5 -1.01844 -0.00000 -0.00022 0.00008 -0.00014 -1.01858 D6 1.07893 -0.00000 -0.00026 0.00010 -0.00017 1.07876 D7 1.01828 0.00000 -0.00022 0.00008 -0.00014 1.01814 D8 3.10570 0.00000 -0.00018 0.00006 -0.00012 3.10558 D9 -1.08011 0.00000 -0.00023 0.00008 -0.00015 -1.08026 D10 -0.75339 -0.00000 0.00016 -0.00003 0.00014 -0.75325 D11 1.31291 0.00000 0.00014 0.00001 0.00015 1.31306 D12 -2.90719 -0.00000 0.00015 0.00000 0.00015 -2.90704 D13 -1.30672 0.00000 0.00011 0.00006 0.00017 -1.30655 D14 1.08040 0.00000 0.00046 -0.00007 0.00039 1.08079 D15 2.88817 0.00000 0.00009 0.00006 0.00015 2.88832 D16 -1.00790 -0.00000 0.00044 -0.00007 0.00037 -1.00753 D17 0.86846 0.00000 0.00007 0.00007 0.00015 0.86861 D18 -3.02760 -0.00000 0.00042 -0.00006 0.00037 -3.02723 D19 -1.12031 0.00000 -0.00014 0.00013 -0.00002 -1.12033 D20 0.96262 0.00000 -0.00014 0.00014 -0.00000 0.96262 D21 3.08145 0.00000 -0.00012 0.00011 -0.00001 3.08144 D22 1.02019 -0.00000 -0.00011 0.00010 -0.00001 1.02018 D23 3.10313 0.00000 -0.00010 0.00011 0.00000 3.10313 D24 -1.06123 -0.00000 -0.00008 0.00009 0.00000 -1.06123 D25 3.01891 0.00000 -0.00009 0.00009 -0.00000 3.01891 D26 -1.18134 0.00000 -0.00009 0.00010 0.00001 -1.18133 D27 0.93748 0.00000 -0.00006 0.00007 0.00001 0.93749 D28 -3.13291 -0.00000 0.00004 -0.00002 0.00002 -3.13288 D29 -0.99580 0.00000 0.00006 -0.00000 0.00005 -0.99574 D30 1.07379 -0.00000 0.00002 -0.00002 0.00000 1.07379 D31 -1.11243 0.00000 0.00039 0.00005 0.00044 -1.11199 D32 1.02468 0.00001 0.00040 0.00007 0.00047 1.02515 D33 3.09426 0.00000 0.00037 0.00005 0.00042 3.09468 D34 2.30436 -0.00000 0.00031 -0.00004 0.00026 2.30463 D35 -1.84172 0.00000 0.00032 -0.00003 0.00030 -1.84142 D36 0.22787 -0.00000 0.00029 -0.00005 0.00024 0.22812 D37 -0.16707 0.00000 0.00073 -0.00008 0.00065 -0.16642 D38 -2.06897 -0.00000 0.00068 -0.00014 0.00054 -2.06843 D39 1.57198 -0.00000 0.00063 -0.00018 0.00045 1.57243 D40 -0.47029 0.00001 -0.00037 0.00004 -0.00033 -0.47061 D41 -1.88372 -0.00000 -0.00040 -0.00008 -0.00049 -1.88421 D42 -3.03611 -0.00000 -0.00040 -0.00011 -0.00051 -3.03662 D43 -1.77395 -0.00000 -0.00045 0.00005 -0.00041 -1.77435 D44 2.39905 0.00000 -0.00048 0.00006 -0.00042 2.39863 D45 0.33969 0.00000 -0.00050 0.00008 -0.00042 0.33927 D46 1.12240 -0.00000 -0.00082 -0.00016 -0.00098 1.12142 D47 -0.81340 -0.00000 -0.00055 -0.00005 -0.00060 -0.81400 D48 2.95766 -0.00000 0.00015 -0.00017 -0.00003 2.95763 D49 -1.26070 -0.00000 0.00016 -0.00017 -0.00001 -1.26071 D50 0.88645 -0.00000 0.00018 -0.00017 0.00001 0.88646 D51 0.52920 -0.00000 -0.00012 -0.00005 -0.00017 0.52903 D52 2.59403 -0.00000 -0.00010 -0.00005 -0.00015 2.59388 D53 -1.54200 0.00000 -0.00008 -0.00005 -0.00013 -1.54213 D54 0.33378 0.00000 -0.00058 0.00006 -0.00052 0.33326 D55 2.39601 0.00000 -0.00036 0.00012 -0.00024 2.39577 D56 2.74767 0.00000 -0.00040 -0.00001 -0.00041 2.74726 D57 -1.47329 0.00000 -0.00018 0.00006 -0.00013 -1.47342 D58 1.37585 0.00000 0.00014 0.00022 0.00036 1.37621 D59 -0.67463 0.00000 0.00020 0.00021 0.00042 -0.67421 D60 -2.74237 0.00000 0.00011 0.00022 0.00033 -2.74204 D61 -0.01845 0.00000 0.00047 0.00022 0.00069 -0.01776 D62 -2.09864 0.00001 0.00091 0.00036 0.00127 -2.09737 D63 -1.85750 0.00000 -0.00008 -0.00017 -0.00025 -1.85775 D64 0.08219 -0.00000 -0.00011 -0.00016 -0.00027 0.08191 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002096 0.001800 NO RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.730743D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081977 -0.878927 -0.232996 2 8 0 3.366714 -0.613081 -0.594228 3 6 0 3.032194 0.758114 -0.467521 4 1 0 3.892162 1.357085 -0.157301 5 1 0 2.632236 1.164880 -1.399657 6 1 0 2.261177 0.835142 0.297094 7 6 0 -0.165262 -0.481098 -1.382687 8 1 0 -0.640572 -0.725816 -2.331575 9 1 0 0.025705 0.591853 -1.350927 10 1 0 0.790748 -1.000470 -1.331074 11 8 0 -2.279915 -0.174953 -0.276892 12 1 0 -2.113887 0.762733 -0.480111 13 1 0 4.013977 -0.706522 -1.292380 14 8 0 -0.466566 -0.507940 1.021005 15 6 0 0.611399 -1.300084 1.487224 16 1 0 1.052728 -0.761581 2.323831 17 1 0 0.264253 -2.272240 1.841452 18 1 0 1.378321 -1.443926 0.723129 19 6 0 -1.427494 -2.357570 -0.250630 20 1 0 -1.998189 -2.574254 -1.151715 21 1 0 -0.533864 -2.978750 -0.257093 22 1 0 -2.032636 -2.610518 0.619560 23 8 0 -1.876475 2.570798 -0.637844 24 1 0 -1.477551 2.874348 -1.453520 25 1 0 -1.179470 2.629131 0.042330 26 8 0 -0.001535 2.182849 1.324601 27 1 0 -0.240603 2.457110 2.210215 28 1 0 -0.158128 1.219245 1.289677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.471243 0.000000 3 C 4.434108 1.417086 0.000000 4 H 5.454130 2.085318 1.092954 0.000000 5 H 4.397001 2.085502 1.092841 1.779833 0.000000 6 H 3.794167 2.028303 1.088594 1.771726 1.767873 7 C 1.523294 3.621318 3.549212 4.619868 3.245847 8 H 2.149957 4.369144 4.377894 5.441656 3.892874 9 H 2.154049 3.631363 3.137997 4.118229 2.669220 10 H 2.174315 2.707141 2.976982 4.068732 2.843329 11 O 1.390166 5.672484 5.396800 6.360501 5.213921 12 H 1.954726 5.651803 5.146099 6.044013 4.851079 13 H 5.207760 0.956607 1.946651 2.358329 2.328704 14 O 1.445296 4.161018 4.007484 4.885206 4.273231 15 C 2.450316 3.520820 3.730611 4.530830 4.300454 16 H 3.332882 3.727150 3.744250 4.325176 4.480006 17 H 2.838483 4.279090 4.709129 5.507153 5.284498 18 H 2.699345 2.525755 3.000321 3.865258 3.589483 19 C 1.518578 5.113290 5.444571 6.488923 5.496301 20 H 2.134859 5.739266 6.072689 7.151260 5.956797 21 H 2.170315 4.574337 5.169643 6.196703 5.338474 22 H 2.151514 5.883537 6.179153 7.172769 6.331816 23 O 3.563107 6.134331 5.235443 5.914490 4.783873 24 H 3.966514 6.030543 5.078232 5.728533 4.451464 25 H 3.520196 5.620047 4.636676 5.232533 4.330411 26 O 3.601102 4.779563 3.800669 4.247211 3.923594 27 H 4.219755 5.504880 4.557199 4.888245 4.791058 28 H 2.752154 4.396706 3.671313 4.303208 3.875771 6 7 8 9 10 6 H 0.000000 7 C 3.231371 0.000000 8 H 4.215049 1.089125 0.000000 9 H 2.787919 1.090276 1.772526 0.000000 10 H 2.860518 1.089205 1.767798 1.766685 0.000000 11 O 4.687352 2.405881 2.685632 2.656582 3.349888 12 H 4.444151 2.481713 2.795417 2.316329 3.502846 13 H 2.824086 4.186289 4.769185 4.194701 3.236837 14 O 3.125460 2.422652 3.364155 2.660439 2.712140 15 C 2.949130 3.083882 4.059610 3.460861 2.839848 16 H 2.849129 3.911579 4.953923 4.048507 3.672062 17 H 4.003570 3.713185 4.541397 4.295488 3.458253 18 H 2.480946 2.782831 3.731330 3.205569 2.182120 19 C 4.909145 2.529018 2.759021 3.467209 2.815968 20 H 5.644929 2.791822 2.579131 3.762987 3.207356 21 H 4.760793 2.764254 3.064405 3.776083 2.611824 22 H 5.514833 3.468502 3.768174 4.286580 3.790610 23 O 4.583315 3.577305 3.906897 2.836018 4.510942 24 H 4.604465 3.603629 3.799040 2.734975 4.491591 25 H 3.888618 3.568307 4.145058 2.746655 4.352241 26 O 2.827004 3.801687 4.715540 3.112950 4.220645 27 H 3.542558 4.641949 5.560472 4.028875 5.055619 28 H 2.643065 3.167451 4.138777 2.720331 3.563122 11 12 13 14 15 11 O 0.000000 12 H 0.973713 0.000000 13 H 6.397410 6.353677 0.000000 14 O 2.254695 2.565468 5.046430 0.000000 15 C 3.568994 3.943704 4.433515 1.416637 0.000000 16 H 4.267834 4.495896 4.674292 2.017411 1.088426 17 H 3.919029 4.500696 5.131550 2.078457 1.091364 18 H 3.999128 4.302633 3.398930 2.090074 1.092109 19 C 2.343316 3.203137 5.781074 2.441633 2.880190 20 H 2.569305 3.405865 6.297170 3.366933 3.923959 21 H 3.303085 4.067543 5.188227 2.782619 2.678094 22 H 2.607058 3.548901 6.621347 2.652276 3.075873 23 O 2.798606 1.830394 6.772494 3.770709 5.068447 24 H 3.365483 2.410678 6.557857 4.311060 5.517025 25 H 3.029153 2.151632 6.315056 3.362625 4.553423 26 O 3.648975 3.120215 5.596552 2.747502 3.540191 27 H 4.155989 3.690252 6.354384 3.202624 3.919838 28 H 2.983271 2.676854 5.270869 1.774960 2.641631 16 17 18 19 20 16 H 0.000000 17 H 1.771009 0.000000 18 H 1.770269 1.782666 0.000000 19 C 3.914912 2.691857 3.107338 0.000000 20 H 4.967223 3.764160 4.024115 1.088393 0.000000 21 H 3.754235 2.353728 2.640638 1.088339 1.763013 22 H 3.980274 2.623576 3.606423 1.089683 1.771980 23 O 5.334464 5.846763 5.344525 4.963902 5.172082 24 H 5.821570 6.354375 5.616164 5.368652 5.481735 25 H 4.656703 5.417067 4.857528 5.001453 5.401042 26 O 3.283230 4.492838 3.926737 5.012994 5.722656 27 H 3.470675 4.770494 4.477770 5.535848 6.301294 28 H 2.541519 3.559962 3.126361 4.096027 4.872048 21 22 23 24 25 21 H 0.000000 22 H 1.774946 0.000000 23 O 5.722330 5.333993 0.000000 24 H 6.048202 5.889783 0.957398 0.000000 25 H 5.652857 5.339945 0.975631 1.544846 0.000000 26 O 5.424687 5.253458 2.741732 3.220986 1.797475 27 H 5.976804 5.605571 3.286402 3.889355 2.368710 28 H 4.489637 4.316239 2.914575 3.464877 2.141680 26 27 28 26 O 0.000000 27 H 0.957437 0.000000 28 H 0.976869 1.544831 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009914 -0.992759 -0.225978 2 8 0 3.402115 -0.326822 -0.513271 3 6 0 2.940648 1.010429 -0.429962 4 1 0 3.735447 1.693870 -0.120524 5 1 0 2.524361 1.354776 -1.379926 6 1 0 2.150212 1.035361 0.318120 7 6 0 -0.110057 -0.541339 -1.369176 8 1 0 -0.541236 -0.852863 -2.319560 9 1 0 -0.019042 0.545115 -1.363098 10 1 0 0.888308 -0.968808 -1.286085 11 8 0 -2.266232 -0.403661 -0.310774 12 1 0 -2.182789 0.539885 -0.536330 13 1 0 4.069482 -0.377825 -1.196731 14 8 0 -0.457133 -0.534877 1.028477 15 6 0 0.679125 -1.212096 1.535580 16 1 0 1.051834 -0.614119 2.365147 17 1 0 0.415415 -2.202835 1.909704 18 1 0 1.471604 -1.303900 0.789759 19 6 0 -1.217860 -2.496944 -0.209731 20 1 0 -1.747560 -2.788151 -1.114836 21 1 0 -0.271058 -3.032984 -0.183055 22 1 0 -1.815055 -2.782491 0.655849 23 8 0 -2.109080 2.357557 -0.738765 24 1 0 -1.722956 2.675829 -1.554989 25 1 0 -1.434544 2.497190 -0.047853 26 8 0 -0.247324 2.194173 1.267292 27 1 0 -0.528762 2.467585 2.140632 28 1 0 -0.314085 1.219656 1.255708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0104123 0.7328524 0.5607474 Basis read from rwf: (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4772265542 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4576700410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000047 0.000076 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12180675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1985 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1989. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1995 10. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601082770 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001387 0.000014998 0.000006446 2 8 -0.000009098 0.000013138 -0.000014121 3 6 0.000010510 -0.000017961 -0.000000315 4 1 -0.000001960 0.000002992 -0.000004132 5 1 -0.000003175 0.000003256 -0.000000286 6 1 -0.000000286 0.000000895 -0.000001947 7 6 0.000001207 -0.000004138 0.000001174 8 1 -0.000002093 0.000001517 0.000002887 9 1 -0.000001299 -0.000001723 -0.000000622 10 1 -0.000004142 0.000003957 -0.000006115 11 8 0.000009018 -0.000002743 -0.000000585 12 1 -0.000002087 0.000003405 0.000006048 13 1 0.000004597 0.000004758 0.000004373 14 8 -0.000004733 -0.000020875 -0.000003593 15 6 -0.000005562 0.000018211 -0.000002945 16 1 0.000003484 -0.000001970 -0.000003062 17 1 0.000004150 -0.000001205 -0.000000897 18 1 0.000000696 -0.000002388 0.000007252 19 6 -0.000003092 -0.000005181 -0.000002789 20 1 0.000001359 -0.000001582 0.000002626 21 1 -0.000000803 0.000002424 0.000000133 22 1 0.000002850 -0.000000004 -0.000000978 23 8 0.000006299 0.000004073 -0.000006249 24 1 -0.000001337 -0.000002312 0.000003441 25 1 -0.000017337 -0.000006614 0.000010573 26 8 0.000009844 0.000005693 0.000001375 27 1 0.000002070 -0.000003067 0.000001779 28 1 0.000002307 -0.000007554 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020875 RMS 0.000006291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015845 RMS 0.000002839 Search for a local minimum. Step number 32 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 5.94D-09 DEPred=-1.73D-08 R=-3.43D-01 Trust test=-3.43D-01 RLast= 3.11D-03 DXMaxT set to 1.32D-01 ITU= -1 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00081 0.00123 0.00167 0.00243 0.00372 Eigenvalues --- 0.00470 0.00508 0.00680 0.00732 0.01158 Eigenvalues --- 0.01625 0.01648 0.01854 0.02154 0.02367 Eigenvalues --- 0.03065 0.03413 0.04103 0.04488 0.04597 Eigenvalues --- 0.05033 0.05358 0.05493 0.05610 0.05900 Eigenvalues --- 0.06058 0.06265 0.06348 0.06661 0.07124 Eigenvalues --- 0.07554 0.07879 0.08279 0.08471 0.08923 Eigenvalues --- 0.09388 0.09771 0.10602 0.10979 0.11389 Eigenvalues --- 0.11479 0.11793 0.12720 0.13376 0.15767 Eigenvalues --- 0.15965 0.16003 0.16103 0.16281 0.16541 Eigenvalues --- 0.16925 0.17306 0.18552 0.19890 0.28226 Eigenvalues --- 0.30326 0.32056 0.33136 0.33150 0.33201 Eigenvalues --- 0.33551 0.33734 0.33786 0.33835 0.33866 Eigenvalues --- 0.33924 0.34532 0.35105 0.36187 0.42094 Eigenvalues --- 0.44236 0.47567 0.48246 0.50189 0.50551 Eigenvalues --- 0.54742 0.54841 0.55144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.88088234D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67595 -0.67595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023934 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87861 0.00000 0.00000 0.00000 0.00000 2.87861 R2 2.62703 -0.00001 0.00001 -0.00001 -0.00000 2.62703 R3 2.73121 -0.00001 -0.00001 -0.00002 -0.00003 2.73119 R4 2.86970 0.00000 0.00000 0.00001 0.00001 2.86970 R5 2.67790 -0.00002 -0.00000 -0.00003 -0.00003 2.67787 R6 5.11576 0.00000 0.00026 0.00021 0.00047 5.11623 R7 1.80773 -0.00000 -0.00000 -0.00000 -0.00000 1.80772 R8 4.77299 0.00000 0.00048 0.00016 0.00063 4.77362 R9 2.06538 -0.00000 -0.00001 0.00000 -0.00001 2.06538 R10 2.06517 0.00000 0.00000 0.00000 0.00000 2.06518 R11 2.05714 -0.00000 0.00001 0.00000 0.00001 2.05715 R12 2.05815 -0.00000 -0.00000 -0.00000 -0.00001 2.05814 R13 2.06032 -0.00000 -0.00000 -0.00000 -0.00000 2.06032 R14 2.05830 -0.00000 -0.00000 -0.00000 -0.00001 2.05829 R15 1.84005 -0.00000 -0.00001 0.00000 -0.00000 1.84005 R16 3.45894 -0.00000 0.00010 -0.00006 0.00004 3.45898 R17 2.67706 -0.00001 0.00003 -0.00002 0.00001 2.67706 R18 3.35419 -0.00000 -0.00013 -0.00003 -0.00016 3.35403 R19 2.05683 -0.00000 -0.00000 -0.00000 -0.00001 2.05682 R20 2.06238 -0.00000 -0.00001 0.00000 -0.00001 2.06237 R21 2.06379 -0.00000 -0.00002 -0.00000 -0.00002 2.06377 R22 2.05676 -0.00000 -0.00000 -0.00000 -0.00001 2.05676 R23 2.05666 -0.00000 -0.00000 -0.00000 -0.00000 2.05666 R24 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R25 1.80922 -0.00000 0.00000 -0.00000 0.00000 1.80922 R26 1.84368 -0.00000 -0.00000 -0.00000 -0.00001 1.84367 R27 3.39674 0.00000 0.00002 0.00008 0.00010 3.39684 R28 1.80929 -0.00000 -0.00000 0.00000 0.00000 1.80929 R29 1.84602 0.00000 0.00001 0.00000 0.00002 1.84603 A1 1.94174 -0.00000 0.00001 -0.00001 -0.00000 1.94174 A2 1.90875 0.00000 0.00000 0.00002 0.00002 1.90878 A3 1.96325 -0.00000 -0.00001 -0.00000 -0.00001 1.96324 A4 1.83831 0.00000 0.00000 -0.00000 0.00000 1.83831 A5 1.87198 0.00000 0.00000 0.00001 0.00001 1.87199 A6 1.93574 -0.00000 -0.00000 -0.00001 -0.00002 1.93572 A7 1.50894 0.00000 0.00005 0.00003 0.00008 1.50902 A8 1.89600 -0.00000 0.00002 0.00001 0.00003 1.89603 A9 1.65672 -0.00000 -0.00010 0.00000 -0.00010 1.65663 A10 2.01663 0.00000 0.00025 0.00008 0.00033 2.01697 A11 0.85766 0.00000 -0.00018 0.00002 -0.00016 0.85750 A12 2.64917 0.00000 0.00013 0.00006 0.00019 2.64936 A13 1.94972 0.00000 0.00001 0.00002 0.00003 1.94975 A14 1.95011 0.00000 -0.00001 0.00001 0.00000 1.95011 A15 1.87388 -0.00000 -0.00002 0.00000 -0.00002 1.87386 A16 1.90295 -0.00000 0.00002 -0.00001 0.00000 1.90295 A17 1.89562 -0.00000 0.00002 -0.00001 0.00001 1.89564 A18 1.88972 -0.00000 -0.00001 -0.00001 -0.00003 1.88970 A19 1.91372 -0.00000 0.00001 -0.00002 -0.00001 1.91371 A20 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A21 1.94756 0.00000 -0.00002 0.00004 0.00002 1.94758 A22 1.89963 -0.00000 0.00000 -0.00001 -0.00001 1.89963 A23 1.89356 0.00000 0.00001 -0.00001 0.00000 1.89356 A24 1.89035 -0.00000 -0.00001 -0.00000 -0.00001 1.89034 A25 2.46522 -0.00000 -0.00001 -0.00011 -0.00012 2.46510 A26 1.92551 0.00000 -0.00000 0.00001 0.00001 1.92552 A27 2.05558 0.00001 -0.00004 0.00005 0.00001 2.05559 A28 2.04328 0.00000 -0.00001 0.00001 0.00000 2.04329 A29 1.94129 -0.00001 0.00012 -0.00009 0.00003 1.94132 A30 1.85964 0.00000 -0.00001 0.00001 -0.00000 1.85964 A31 1.94214 0.00000 -0.00001 0.00001 -0.00000 1.94214 A32 1.95816 -0.00000 -0.00006 0.00003 -0.00003 1.95813 A33 1.89675 -0.00000 0.00002 -0.00001 0.00002 1.89676 A34 1.89463 -0.00000 0.00001 -0.00002 -0.00000 1.89462 A35 1.91042 -0.00000 0.00005 -0.00002 0.00002 1.91045 A36 2.63505 0.00000 0.00000 -0.00014 -0.00014 2.63491 A37 1.89945 0.00000 -0.00001 0.00002 0.00001 1.89946 A38 1.94873 -0.00000 0.00001 -0.00001 -0.00001 1.94872 A39 1.92102 -0.00000 -0.00000 -0.00001 -0.00001 1.92101 A40 1.88809 -0.00000 0.00001 0.00000 0.00001 1.88809 A41 1.90047 -0.00000 -0.00000 0.00000 0.00000 1.90048 A42 1.90523 0.00000 -0.00000 -0.00000 -0.00001 1.90522 A43 2.02712 -0.00000 -0.00028 0.00006 -0.00022 2.02690 A44 1.66257 -0.00000 -0.00021 0.00000 -0.00021 1.66236 A45 1.85181 0.00000 -0.00002 -0.00000 -0.00002 1.85178 A46 2.82618 0.00001 0.00019 -0.00001 0.00018 2.82636 A47 2.00987 0.00000 0.00020 -0.00004 0.00016 2.01003 A48 1.68541 -0.00000 -0.00009 -0.00002 -0.00011 1.68529 A49 1.85002 -0.00000 -0.00002 -0.00001 -0.00003 1.84999 A50 3.18987 -0.00000 -0.00004 0.00000 -0.00004 3.18983 A51 3.10664 0.00000 -0.00003 0.00004 0.00001 3.10664 A52 3.26452 -0.00000 0.00000 -0.00005 -0.00005 3.26447 A53 3.02370 0.00000 0.00014 0.00002 0.00016 3.02386 D1 -1.08260 0.00000 -0.00010 0.00007 -0.00003 -1.08263 D2 1.00484 -0.00000 -0.00008 0.00004 -0.00004 1.00480 D3 3.10219 -0.00000 -0.00010 0.00006 -0.00004 3.10214 D4 -3.10602 -0.00000 -0.00010 0.00006 -0.00004 -3.10606 D5 -1.01858 -0.00000 -0.00009 0.00004 -0.00006 -1.01864 D6 1.07876 -0.00000 -0.00011 0.00006 -0.00005 1.07871 D7 1.01814 0.00000 -0.00009 0.00006 -0.00003 1.01811 D8 3.10558 0.00000 -0.00008 0.00004 -0.00004 3.10554 D9 -1.08026 -0.00000 -0.00010 0.00006 -0.00004 -1.08030 D10 -0.75325 -0.00000 0.00009 -0.00007 0.00002 -0.75322 D11 1.31306 -0.00000 0.00010 -0.00005 0.00005 1.31312 D12 -2.90704 -0.00000 0.00010 -0.00006 0.00004 -2.90701 D13 -1.30655 0.00000 0.00011 0.00003 0.00015 -1.30640 D14 1.08079 -0.00000 0.00026 -0.00004 0.00022 1.08101 D15 2.88832 0.00000 0.00010 0.00004 0.00014 2.88846 D16 -1.00753 -0.00000 0.00025 -0.00004 0.00021 -1.00732 D17 0.86861 0.00000 0.00010 0.00004 0.00014 0.86875 D18 -3.02723 -0.00000 0.00025 -0.00004 0.00021 -3.02703 D19 -1.12033 0.00000 -0.00001 0.00007 0.00006 -1.12027 D20 0.96262 0.00000 -0.00000 0.00008 0.00008 0.96269 D21 3.08144 -0.00000 -0.00000 0.00006 0.00006 3.08150 D22 1.02018 0.00000 -0.00001 0.00006 0.00006 1.02024 D23 3.10313 0.00000 0.00000 0.00007 0.00007 3.10320 D24 -1.06123 -0.00000 0.00000 0.00005 0.00005 -1.06118 D25 3.01891 0.00000 -0.00000 0.00006 0.00005 3.01896 D26 -1.18133 0.00000 0.00001 0.00006 0.00007 -1.18126 D27 0.93749 -0.00000 0.00001 0.00004 0.00005 0.93754 D28 -3.13288 -0.00000 0.00001 -0.00003 -0.00001 -3.13290 D29 -0.99574 0.00000 0.00004 -0.00002 0.00001 -0.99573 D30 1.07379 -0.00000 0.00000 -0.00003 -0.00003 1.07376 D31 -1.11199 0.00000 0.00030 0.00007 0.00037 -1.11162 D32 1.02515 0.00000 0.00032 0.00008 0.00040 1.02554 D33 3.09468 0.00000 0.00028 0.00007 0.00035 3.09503 D34 2.30463 -0.00000 0.00018 -0.00005 0.00013 2.30475 D35 -1.84142 -0.00000 0.00020 -0.00005 0.00015 -1.84127 D36 0.22812 -0.00000 0.00016 -0.00006 0.00010 0.22822 D37 -0.16642 -0.00000 0.00044 -0.00007 0.00037 -0.16605 D38 -2.06843 -0.00000 0.00037 -0.00011 0.00026 -2.06817 D39 1.57243 -0.00000 0.00030 -0.00010 0.00020 1.57263 D40 -0.47061 0.00000 -0.00022 0.00009 -0.00013 -0.47074 D41 -1.88421 0.00000 -0.00033 0.00004 -0.00029 -1.88450 D42 -3.03662 -0.00000 -0.00034 -0.00013 -0.00047 -3.03710 D43 -1.77435 -0.00000 -0.00027 0.00010 -0.00017 -1.77452 D44 2.39863 0.00000 -0.00028 0.00011 -0.00017 2.39845 D45 0.33927 0.00000 -0.00029 0.00012 -0.00016 0.33911 D46 1.12142 -0.00000 -0.00066 0.00003 -0.00062 1.12080 D47 -0.81400 -0.00000 -0.00041 0.00001 -0.00039 -0.81439 D48 2.95763 -0.00000 -0.00002 -0.00013 -0.00015 2.95748 D49 -1.26071 -0.00000 -0.00001 -0.00012 -0.00013 -1.26084 D50 0.88646 -0.00000 0.00001 -0.00013 -0.00012 0.88634 D51 0.52903 -0.00000 -0.00011 -0.00009 -0.00020 0.52883 D52 2.59388 0.00000 -0.00010 -0.00009 -0.00019 2.59370 D53 -1.54213 -0.00000 -0.00009 -0.00009 -0.00018 -1.54231 D54 0.33326 0.00000 -0.00035 0.00006 -0.00029 0.33297 D55 2.39577 -0.00000 -0.00016 0.00000 -0.00016 2.39561 D56 2.74726 0.00000 -0.00028 0.00006 -0.00022 2.74704 D57 -1.47342 0.00000 -0.00008 0.00000 -0.00008 -1.47350 D58 1.37621 0.00000 0.00024 0.00002 0.00026 1.37646 D59 -0.67421 -0.00000 0.00028 -0.00000 0.00028 -0.67394 D60 -2.74204 0.00000 0.00022 0.00003 0.00025 -2.74179 D61 -0.01776 0.00000 0.00047 0.00013 0.00060 -0.01716 D62 -2.09737 0.00000 0.00086 0.00006 0.00092 -2.09645 D63 -1.85775 0.00000 -0.00017 -0.00009 -0.00026 -1.85802 D64 0.08191 -0.00000 -0.00018 -0.00013 -0.00031 0.08160 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-9.404543D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.5233 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3902 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4453 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5186 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4171 -DE/DX = 0.0 ! ! R6 R(2,10) 2.7071 -DE/DX = 0.0 ! ! R7 R(2,13) 0.9566 -DE/DX = 0.0 ! ! R8 R(2,18) 2.5258 -DE/DX = 0.0 ! ! R9 R(3,4) 1.093 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0928 -DE/DX = 0.0 ! ! R11 R(3,6) 1.0886 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0903 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0892 -DE/DX = 0.0 ! ! R15 R(11,12) 0.9737 -DE/DX = 0.0 ! ! R16 R(12,23) 1.8304 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4166 -DE/DX = 0.0 ! ! R18 R(14,28) 1.775 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0884 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0914 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0921 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0884 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0897 -DE/DX = 0.0 ! ! R25 R(23,24) 0.9574 -DE/DX = 0.0 ! ! R26 R(23,25) 0.9756 -DE/DX = 0.0 ! ! R27 R(25,26) 1.7975 -DE/DX = 0.0 ! ! R28 R(26,27) 0.9574 -DE/DX = 0.0 ! ! R29 R(26,28) 0.9769 -DE/DX = 0.0 ! ! A1 A(7,1,11) 111.2537 -DE/DX = 0.0 ! ! A2 A(7,1,14) 109.3636 -DE/DX = 0.0 ! ! A3 A(7,1,19) 112.486 -DE/DX = 0.0 ! ! A4 A(11,1,14) 105.3275 -DE/DX = 0.0 ! ! A5 A(11,1,19) 107.2563 -DE/DX = 0.0 ! ! A6 A(14,1,19) 110.9095 -DE/DX = 0.0 ! ! A7 A(3,2,10) 86.4557 -DE/DX = 0.0 ! ! A8 A(3,2,13) 108.6326 -DE/DX = 0.0 ! ! A9 A(3,2,18) 94.9233 -DE/DX = 0.0 ! ! A10 A(10,2,13) 115.5446 -DE/DX = 0.0 ! ! A11 A(10,2,18) 49.1403 -DE/DX = 0.0 ! ! A12 A(13,2,18) 151.7863 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.7107 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.7332 -DE/DX = 0.0 ! ! A15 A(2,3,6) 107.3655 -DE/DX = 0.0 ! ! A16 A(4,3,5) 109.031 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.6112 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.2733 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.6482 -DE/DX = 0.0 ! ! A20 A(1,7,9) 109.9034 -DE/DX = 0.0 ! ! A21 A(1,7,10) 111.5868 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.8409 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.493 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.309 -DE/DX = 0.0 ! ! A25 A(2,10,7) 141.2466 -DE/DX = 0.0 ! ! A26 A(1,11,12) 110.3233 -DE/DX = 0.0 ! ! A27 A(1,14,15) 117.7761 -DE/DX = 0.0 ! ! A28 A(1,14,28) 117.0715 -DE/DX = 0.0 ! ! A29 A(15,14,28) 111.2278 -DE/DX = 0.0 ! ! A30 A(14,15,16) 106.5498 -DE/DX = 0.0 ! ! A31 A(14,15,17) 111.2767 -DE/DX = 0.0 ! ! A32 A(14,15,18) 112.1943 -DE/DX = 0.0 ! ! A33 A(16,15,17) 108.6755 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.5543 -DE/DX = 0.0 ! ! A35 A(17,15,18) 109.4592 -DE/DX = 0.0 ! ! A36 A(2,18,15) 150.9772 -DE/DX = 0.0 ! ! A37 A(1,19,20) 108.8304 -DE/DX = 0.0 ! ! A38 A(1,19,21) 111.6538 -DE/DX = 0.0 ! ! A39 A(1,19,22) 110.0663 -DE/DX = 0.0 ! ! A40 A(20,19,21) 108.1793 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.8891 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.1618 -DE/DX = 0.0 ! ! A43 A(12,23,24) 116.1456 -DE/DX = 0.0 ! ! A44 A(12,23,25) 95.2584 -DE/DX = 0.0 ! ! A45 A(24,23,25) 106.1007 -DE/DX = 0.0 ! ! A46 A(23,25,26) 161.9282 -DE/DX = 0.0 ! ! A47 A(25,26,27) 115.1573 -DE/DX = 0.0 ! ! A48 A(25,26,28) 96.5666 -DE/DX = 0.0 ! ! A49 A(27,26,28) 105.9982 -DE/DX = 0.0 ! ! A50 L(11,12,23,2,-1) 182.766 -DE/DX = 0.0 ! ! A51 L(14,28,26,2,-1) 177.9971 -DE/DX = 0.0 ! ! A52 L(11,12,23,2,-2) 187.0432 -DE/DX = 0.0 ! ! A53 L(14,28,26,2,-2) 173.2453 -DE/DX = 0.0 ! ! D1 D(11,1,7,8) -62.0282 -DE/DX = 0.0 ! ! D2 D(11,1,7,9) 57.573 -DE/DX = 0.0 ! ! D3 D(11,1,7,10) 177.7421 -DE/DX = 0.0 ! ! D4 D(14,1,7,8) -177.9616 -DE/DX = 0.0 ! ! D5 D(14,1,7,9) -58.3604 -DE/DX = 0.0 ! ! D6 D(14,1,7,10) 61.8087 -DE/DX = 0.0 ! ! D7 D(19,1,7,8) 58.3353 -DE/DX = 0.0 ! ! D8 D(19,1,7,9) 177.9365 -DE/DX = 0.0 ! ! D9 D(19,1,7,10) -61.8944 -DE/DX = 0.0 ! ! D10 D(7,1,11,12) -43.1579 -DE/DX = 0.0 ! ! D11 D(14,1,11,12) 75.233 -DE/DX = 0.0 ! ! D12 D(19,1,11,12) -166.5614 -DE/DX = 0.0 ! ! D13 D(7,1,14,15) -74.8596 -DE/DX = 0.0 ! ! D14 D(7,1,14,28) 61.9249 -DE/DX = 0.0 ! ! D15 D(11,1,14,15) 165.4886 -DE/DX = 0.0 ! ! D16 D(11,1,14,28) -57.7269 -DE/DX = 0.0 ! ! D17 D(19,1,14,15) 49.7677 -DE/DX = 0.0 ! ! D18 D(19,1,14,28) -173.4478 -DE/DX = 0.0 ! ! D19 D(7,1,19,20) -64.1902 -DE/DX = 0.0 ! ! D20 D(7,1,19,21) 55.1538 -DE/DX = 0.0 ! ! D21 D(7,1,19,22) 176.5535 -DE/DX = 0.0 ! ! D22 D(11,1,19,20) 58.4522 -DE/DX = 0.0 ! ! D23 D(11,1,19,21) 177.7963 -DE/DX = 0.0 ! ! D24 D(11,1,19,22) -60.804 -DE/DX = 0.0 ! ! D25 D(14,1,19,20) 172.9706 -DE/DX = 0.0 ! ! D26 D(14,1,19,21) -67.6853 -DE/DX = 0.0 ! ! D27 D(14,1,19,22) 53.7144 -DE/DX = 0.0 ! ! D28 D(10,2,3,4) -179.501 -DE/DX = 0.0 ! ! D29 D(10,2,3,5) -57.0519 -DE/DX = 0.0 ! ! D30 D(10,2,3,6) 61.5237 -DE/DX = 0.0 ! ! D31 D(13,2,3,4) -63.7124 -DE/DX = 0.0 ! ! D32 D(13,2,3,5) 58.7367 -DE/DX = 0.0 ! ! D33 D(13,2,3,6) 177.3123 -DE/DX = 0.0 ! ! D34 D(18,2,3,4) 132.0453 -DE/DX = 0.0 ! ! D35 D(18,2,3,5) -105.5056 -DE/DX = 0.0 ! ! D36 D(18,2,3,6) 13.0701 -DE/DX = 0.0 ! ! D37 D(3,2,10,7) -9.5353 -DE/DX = 0.0 ! ! D38 D(13,2,10,7) -118.5123 -DE/DX = 0.0 ! ! D39 D(18,2,10,7) 90.0938 -DE/DX = 0.0 ! ! D40 D(3,2,18,15) -26.9642 -DE/DX = 0.0 ! ! D41 D(10,2,18,15) -107.9573 -DE/DX = 0.0 ! ! D42 D(13,2,18,15) -173.9856 -DE/DX = 0.0 ! ! D43 D(1,7,10,2) -101.6629 -DE/DX = 0.0 ! ! D44 D(8,7,10,2) 137.4313 -DE/DX = 0.0 ! ! D45 D(9,7,10,2) 19.4388 -DE/DX = 0.0 ! ! D46 D(1,11,23,24) 64.2529 -DE/DX = 0.0 ! ! D47 D(1,11,23,25) -46.6388 -DE/DX = 0.0 ! ! D48 D(1,14,15,16) 169.4596 -DE/DX = 0.0 ! ! D49 D(1,14,15,17) -72.2332 -DE/DX = 0.0 ! ! D50 D(1,14,15,18) 50.7904 -DE/DX = 0.0 ! ! D51 D(28,14,15,16) 30.3114 -DE/DX = 0.0 ! ! D52 D(28,14,15,17) 148.6186 -DE/DX = 0.0 ! ! D53 D(28,14,15,18) -88.3578 -DE/DX = 0.0 ! ! D54 D(1,14,26,25) 19.0945 -DE/DX = 0.0 ! ! D55 D(1,14,26,27) 137.2675 -DE/DX = 0.0 ! ! D56 D(15,14,26,25) 157.4062 -DE/DX = 0.0 ! ! D57 D(15,14,26,27) -84.4207 -DE/DX = 0.0 ! ! D58 D(14,15,18,2) 78.8508 -DE/DX = 0.0 ! ! D59 D(16,15,18,2) -38.6297 -DE/DX = 0.0 ! ! D60 D(17,15,18,2) -157.1074 -DE/DX = 0.0 ! ! D61 D(12,23,25,26) -1.0174 -DE/DX = 0.0 ! ! D62 D(24,23,25,26) -120.1707 -DE/DX = 0.0 ! ! D63 D(23,25,26,27) -106.4415 -DE/DX = 0.0 ! ! D64 D(23,25,26,28) 4.6933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081977 -0.878927 -0.232996 2 8 0 3.366714 -0.613081 -0.594228 3 6 0 3.032194 0.758114 -0.467521 4 1 0 3.892162 1.357085 -0.157301 5 1 0 2.632236 1.164880 -1.399657 6 1 0 2.261177 0.835142 0.297094 7 6 0 -0.165262 -0.481098 -1.382687 8 1 0 -0.640572 -0.725816 -2.331575 9 1 0 0.025705 0.591853 -1.350927 10 1 0 0.790748 -1.000470 -1.331074 11 8 0 -2.279915 -0.174953 -0.276892 12 1 0 -2.113887 0.762733 -0.480111 13 1 0 4.013977 -0.706522 -1.292380 14 8 0 -0.466566 -0.507940 1.021005 15 6 0 0.611399 -1.300084 1.487224 16 1 0 1.052728 -0.761581 2.323831 17 1 0 0.264253 -2.272240 1.841452 18 1 0 1.378321 -1.443926 0.723129 19 6 0 -1.427494 -2.357570 -0.250630 20 1 0 -1.998189 -2.574254 -1.151715 21 1 0 -0.533864 -2.978750 -0.257093 22 1 0 -2.032636 -2.610518 0.619560 23 8 0 -1.876475 2.570798 -0.637844 24 1 0 -1.477551 2.874348 -1.453520 25 1 0 -1.179470 2.629131 0.042330 26 8 0 -0.001535 2.182849 1.324601 27 1 0 -0.240603 2.457110 2.210215 28 1 0 -0.158128 1.219245 1.289677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.471243 0.000000 3 C 4.434108 1.417086 0.000000 4 H 5.454130 2.085318 1.092954 0.000000 5 H 4.397001 2.085502 1.092841 1.779833 0.000000 6 H 3.794167 2.028303 1.088594 1.771726 1.767873 7 C 1.523294 3.621318 3.549212 4.619868 3.245847 8 H 2.149957 4.369144 4.377894 5.441656 3.892874 9 H 2.154049 3.631363 3.137997 4.118229 2.669220 10 H 2.174315 2.707141 2.976982 4.068732 2.843329 11 O 1.390166 5.672484 5.396800 6.360501 5.213921 12 H 1.954726 5.651803 5.146099 6.044013 4.851079 13 H 5.207760 0.956607 1.946651 2.358329 2.328704 14 O 1.445296 4.161018 4.007484 4.885206 4.273231 15 C 2.450316 3.520820 3.730611 4.530830 4.300454 16 H 3.332882 3.727150 3.744250 4.325176 4.480006 17 H 2.838483 4.279090 4.709129 5.507153 5.284498 18 H 2.699345 2.525755 3.000321 3.865258 3.589483 19 C 1.518578 5.113290 5.444571 6.488923 5.496301 20 H 2.134859 5.739266 6.072689 7.151260 5.956797 21 H 2.170315 4.574337 5.169643 6.196703 5.338474 22 H 2.151514 5.883537 6.179153 7.172769 6.331816 23 O 3.563107 6.134331 5.235443 5.914490 4.783873 24 H 3.966514 6.030543 5.078232 5.728533 4.451464 25 H 3.520196 5.620047 4.636676 5.232533 4.330411 26 O 3.601102 4.779563 3.800669 4.247211 3.923594 27 H 4.219755 5.504880 4.557199 4.888245 4.791058 28 H 2.752154 4.396706 3.671313 4.303208 3.875771 6 7 8 9 10 6 H 0.000000 7 C 3.231371 0.000000 8 H 4.215049 1.089125 0.000000 9 H 2.787919 1.090276 1.772526 0.000000 10 H 2.860518 1.089205 1.767798 1.766685 0.000000 11 O 4.687352 2.405881 2.685632 2.656582 3.349888 12 H 4.444151 2.481713 2.795417 2.316329 3.502846 13 H 2.824086 4.186289 4.769185 4.194701 3.236837 14 O 3.125460 2.422652 3.364155 2.660439 2.712140 15 C 2.949130 3.083882 4.059610 3.460861 2.839848 16 H 2.849129 3.911579 4.953923 4.048507 3.672062 17 H 4.003570 3.713185 4.541397 4.295488 3.458253 18 H 2.480946 2.782831 3.731330 3.205569 2.182120 19 C 4.909145 2.529018 2.759021 3.467209 2.815968 20 H 5.644929 2.791822 2.579131 3.762987 3.207356 21 H 4.760793 2.764254 3.064405 3.776083 2.611824 22 H 5.514833 3.468502 3.768174 4.286580 3.790610 23 O 4.583315 3.577305 3.906897 2.836018 4.510942 24 H 4.604465 3.603629 3.799040 2.734975 4.491591 25 H 3.888618 3.568307 4.145058 2.746655 4.352241 26 O 2.827004 3.801687 4.715540 3.112950 4.220645 27 H 3.542558 4.641949 5.560472 4.028875 5.055619 28 H 2.643065 3.167451 4.138777 2.720331 3.563122 11 12 13 14 15 11 O 0.000000 12 H 0.973713 0.000000 13 H 6.397410 6.353677 0.000000 14 O 2.254695 2.565468 5.046430 0.000000 15 C 3.568994 3.943704 4.433515 1.416637 0.000000 16 H 4.267834 4.495896 4.674292 2.017411 1.088426 17 H 3.919029 4.500696 5.131550 2.078457 1.091364 18 H 3.999128 4.302633 3.398930 2.090074 1.092109 19 C 2.343316 3.203137 5.781074 2.441633 2.880190 20 H 2.569305 3.405865 6.297170 3.366933 3.923959 21 H 3.303085 4.067543 5.188227 2.782619 2.678094 22 H 2.607058 3.548901 6.621347 2.652276 3.075873 23 O 2.798606 1.830394 6.772494 3.770709 5.068447 24 H 3.365483 2.410678 6.557857 4.311060 5.517025 25 H 3.029153 2.151632 6.315056 3.362625 4.553423 26 O 3.648975 3.120215 5.596552 2.747502 3.540191 27 H 4.155989 3.690252 6.354384 3.202624 3.919838 28 H 2.983271 2.676854 5.270869 1.774960 2.641631 16 17 18 19 20 16 H 0.000000 17 H 1.771009 0.000000 18 H 1.770269 1.782666 0.000000 19 C 3.914912 2.691857 3.107338 0.000000 20 H 4.967223 3.764160 4.024115 1.088393 0.000000 21 H 3.754235 2.353728 2.640638 1.088339 1.763013 22 H 3.980274 2.623576 3.606423 1.089683 1.771980 23 O 5.334464 5.846763 5.344525 4.963902 5.172082 24 H 5.821570 6.354375 5.616164 5.368652 5.481735 25 H 4.656703 5.417067 4.857528 5.001453 5.401042 26 O 3.283230 4.492838 3.926737 5.012994 5.722656 27 H 3.470675 4.770494 4.477770 5.535848 6.301294 28 H 2.541519 3.559962 3.126361 4.096027 4.872048 21 22 23 24 25 21 H 0.000000 22 H 1.774946 0.000000 23 O 5.722330 5.333993 0.000000 24 H 6.048202 5.889783 0.957398 0.000000 25 H 5.652857 5.339945 0.975631 1.544846 0.000000 26 O 5.424687 5.253458 2.741732 3.220986 1.797475 27 H 5.976804 5.605571 3.286402 3.889355 2.368710 28 H 4.489637 4.316239 2.914575 3.464877 2.141680 26 27 28 26 O 0.000000 27 H 0.957437 0.000000 28 H 0.976869 1.544831 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009914 -0.992759 -0.225978 2 8 0 3.402115 -0.326822 -0.513271 3 6 0 2.940648 1.010429 -0.429962 4 1 0 3.735447 1.693870 -0.120524 5 1 0 2.524361 1.354776 -1.379926 6 1 0 2.150212 1.035361 0.318120 7 6 0 -0.110057 -0.541339 -1.369176 8 1 0 -0.541236 -0.852863 -2.319560 9 1 0 -0.019042 0.545115 -1.363098 10 1 0 0.888308 -0.968808 -1.286085 11 8 0 -2.266232 -0.403661 -0.310774 12 1 0 -2.182789 0.539885 -0.536330 13 1 0 4.069482 -0.377825 -1.196731 14 8 0 -0.457133 -0.534877 1.028477 15 6 0 0.679125 -1.212096 1.535580 16 1 0 1.051834 -0.614119 2.365147 17 1 0 0.415415 -2.202835 1.909704 18 1 0 1.471604 -1.303900 0.789759 19 6 0 -1.217860 -2.496944 -0.209731 20 1 0 -1.747560 -2.788151 -1.114836 21 1 0 -0.271058 -3.032984 -0.183055 22 1 0 -1.815055 -2.782491 0.655849 23 8 0 -2.109080 2.357557 -0.738765 24 1 0 -1.722956 2.675829 -1.554989 25 1 0 -1.434544 2.497190 -0.047853 26 8 0 -0.247324 2.194173 1.267292 27 1 0 -0.528762 2.467585 2.140632 28 1 0 -0.314085 1.219656 1.255708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0104123 0.7328524 0.5607474 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.26702 -19.25561 -19.25462 -19.25311 -19.24680 Alpha occ. eigenvalues -- -10.39417 -10.32443 -10.32047 -10.27296 -10.27201 Alpha occ. eigenvalues -- -1.17386 -1.12792 -1.12332 -1.11469 -1.10238 Alpha occ. eigenvalues -- -0.87195 -0.80207 -0.79358 -0.77997 -0.67923 Alpha occ. eigenvalues -- -0.63587 -0.63067 -0.61593 -0.60155 -0.57615 Alpha occ. eigenvalues -- -0.56257 -0.54486 -0.52826 -0.51816 -0.51396 Alpha occ. eigenvalues -- -0.50028 -0.48987 -0.48484 -0.47213 -0.47027 Alpha occ. eigenvalues -- -0.45186 -0.44010 -0.42943 -0.41799 -0.41105 Alpha occ. eigenvalues -- -0.40249 -0.38412 -0.36905 -0.35607 Alpha virt. eigenvalues -- 0.05232 0.06447 0.07359 0.07736 0.08955 Alpha virt. eigenvalues -- 0.09386 0.10104 0.10359 0.10866 0.12249 Alpha virt. eigenvalues -- 0.12765 0.13520 0.13766 0.13914 0.14666 Alpha virt. eigenvalues -- 0.15024 0.15528 0.16465 0.17055 0.17708 Alpha virt. eigenvalues -- 0.18289 0.18493 0.19120 0.19432 0.19551 Alpha virt. eigenvalues -- 0.20399 0.20688 0.20995 0.21857 0.22660 Alpha virt. eigenvalues -- 0.23070 0.23649 0.24088 0.24516 0.24926 Alpha virt. eigenvalues -- 0.25573 0.25848 0.26300 0.26850 0.27278 Alpha virt. eigenvalues -- 0.27456 0.28314 0.28524 0.28735 0.29301 Alpha virt. eigenvalues -- 0.29598 0.30234 0.30620 0.30917 0.31738 Alpha virt. eigenvalues -- 0.32192 0.32549 0.32828 0.33193 0.33421 Alpha virt. eigenvalues -- 0.33711 0.34095 0.34540 0.34911 0.35304 Alpha virt. eigenvalues -- 0.35515 0.35815 0.35949 0.36120 0.36657 Alpha virt. eigenvalues -- 0.37177 0.38110 0.38204 0.38383 0.38901 Alpha virt. eigenvalues -- 0.38989 0.39443 0.39797 0.40249 0.40428 Alpha virt. eigenvalues -- 0.40768 0.41127 0.41927 0.42129 0.42204 Alpha virt. eigenvalues -- 0.42708 0.42847 0.43255 0.44698 0.44798 Alpha virt. eigenvalues -- 0.45174 0.45402 0.45732 0.46330 0.47394 Alpha virt. eigenvalues -- 0.47537 0.47958 0.48677 0.48863 0.49300 Alpha virt. eigenvalues -- 0.49728 0.50260 0.50752 0.51032 0.51988 Alpha virt. eigenvalues -- 0.52162 0.52334 0.52968 0.53293 0.53786 Alpha virt. eigenvalues -- 0.54222 0.54475 0.55441 0.55619 0.56094 Alpha virt. eigenvalues -- 0.56836 0.57466 0.58506 0.58835 0.59045 Alpha virt. eigenvalues -- 0.59915 0.60920 0.61543 0.61671 0.62124 Alpha virt. eigenvalues -- 0.62764 0.63134 0.63317 0.63942 0.64058 Alpha virt. eigenvalues -- 0.64990 0.65546 0.65779 0.66532 0.66557 Alpha virt. eigenvalues -- 0.67593 0.68218 0.68792 0.69175 0.69476 Alpha virt. eigenvalues -- 0.69862 0.70359 0.71576 0.71697 0.72517 Alpha virt. eigenvalues -- 0.73144 0.73203 0.73978 0.74083 0.74448 Alpha virt. eigenvalues -- 0.74888 0.75613 0.76073 0.76603 0.76715 Alpha virt. eigenvalues -- 0.77294 0.77785 0.78706 0.79085 0.79304 Alpha virt. eigenvalues -- 0.79826 0.80190 0.80701 0.81036 0.81782 Alpha virt. eigenvalues -- 0.82751 0.83018 0.83372 0.83631 0.84406 Alpha virt. eigenvalues -- 0.85163 0.85943 0.86594 0.87197 0.87370 Alpha virt. eigenvalues -- 0.88518 0.88741 0.89828 0.90595 0.90666 Alpha virt. eigenvalues -- 0.91304 0.91992 0.92221 0.93413 0.94335 Alpha virt. eigenvalues -- 0.94603 0.96325 0.96936 0.97258 0.98115 Alpha virt. eigenvalues -- 0.98807 1.00740 1.00771 1.01816 1.02134 Alpha virt. eigenvalues -- 1.03037 1.04561 1.05710 1.06954 1.07657 Alpha virt. eigenvalues -- 1.08121 1.09098 1.09388 1.11305 1.11677 Alpha virt. eigenvalues -- 1.11825 1.12797 1.14220 1.14754 1.16837 Alpha virt. eigenvalues -- 1.16944 1.18464 1.18875 1.19679 1.20505 Alpha virt. eigenvalues -- 1.21188 1.21485 1.21815 1.24140 1.24770 Alpha virt. eigenvalues -- 1.25011 1.25582 1.27231 1.27645 1.28804 Alpha virt. eigenvalues -- 1.29526 1.30095 1.30769 1.31385 1.31936 Alpha virt. eigenvalues -- 1.33030 1.33468 1.34231 1.34877 1.36041 Alpha virt. eigenvalues -- 1.36171 1.36541 1.37487 1.37931 1.38990 Alpha virt. eigenvalues -- 1.39951 1.40564 1.41817 1.42269 1.43195 Alpha virt. eigenvalues -- 1.43807 1.44714 1.45307 1.46145 1.47122 Alpha virt. eigenvalues -- 1.47906 1.48607 1.49126 1.49508 1.51045 Alpha virt. eigenvalues -- 1.51831 1.53394 1.53892 1.54468 1.55086 Alpha virt. eigenvalues -- 1.56138 1.57264 1.58431 1.58709 1.60211 Alpha virt. eigenvalues -- 1.61002 1.61687 1.61801 1.63029 1.63856 Alpha virt. eigenvalues -- 1.64838 1.65835 1.67154 1.67634 1.69115 Alpha virt. eigenvalues -- 1.70298 1.71323 1.73954 1.74915 1.76184 Alpha virt. eigenvalues -- 1.76430 1.77452 1.78916 1.80454 1.81251 Alpha virt. eigenvalues -- 1.82329 1.84116 1.84833 1.85172 1.86485 Alpha virt. eigenvalues -- 1.87381 1.89909 1.91625 1.91786 1.94821 Alpha virt. eigenvalues -- 1.97979 1.98905 2.00809 2.03348 2.03616 Alpha virt. eigenvalues -- 2.06111 2.06138 2.07553 2.09376 2.09972 Alpha virt. eigenvalues -- 2.12723 2.13967 2.15790 2.16214 2.18724 Alpha virt. eigenvalues -- 2.19864 2.22011 2.23855 2.24991 2.26040 Alpha virt. eigenvalues -- 2.27602 2.28564 2.28746 2.30992 2.33581 Alpha virt. eigenvalues -- 2.34561 2.36662 2.38399 2.40092 2.42153 Alpha virt. eigenvalues -- 2.43380 2.45939 2.46965 2.47757 2.49862 Alpha virt. eigenvalues -- 2.50878 2.54846 2.56142 2.57777 2.58554 Alpha virt. eigenvalues -- 2.65748 2.70609 2.72030 2.75145 2.77551 Alpha virt. eigenvalues -- 2.81702 2.84900 2.85276 2.89354 2.89519 Alpha virt. eigenvalues -- 2.90833 2.91418 2.91715 2.93838 2.94207 Alpha virt. eigenvalues -- 2.96207 2.96833 2.97886 2.99015 3.00498 Alpha virt. eigenvalues -- 3.00873 3.01626 3.02586 3.03926 3.04685 Alpha virt. eigenvalues -- 3.06139 3.07639 3.07704 3.09613 3.10144 Alpha virt. eigenvalues -- 3.11643 3.12527 3.12911 3.14276 3.15031 Alpha virt. eigenvalues -- 3.15195 3.16218 3.17705 3.17886 3.19655 Alpha virt. eigenvalues -- 3.21113 3.23109 3.23572 3.23868 3.24836 Alpha virt. eigenvalues -- 3.25490 3.27093 3.28117 3.29852 3.30768 Alpha virt. eigenvalues -- 3.32269 3.33538 3.34803 3.36010 3.36287 Alpha virt. eigenvalues -- 3.36866 3.38361 3.39718 3.39997 3.41460 Alpha virt. eigenvalues -- 3.41857 3.43463 3.43978 3.44234 3.45913 Alpha virt. eigenvalues -- 3.46460 3.47001 3.48838 3.49380 3.50188 Alpha virt. eigenvalues -- 3.51054 3.52845 3.53195 3.54164 3.55162 Alpha virt. eigenvalues -- 3.55624 3.57515 3.58071 3.59016 3.59504 Alpha virt. eigenvalues -- 3.60437 3.60981 3.61642 3.63104 3.63872 Alpha virt. eigenvalues -- 3.64631 3.65666 3.66216 3.66828 3.68370 Alpha virt. eigenvalues -- 3.69666 3.70044 3.70564 3.71750 3.72769 Alpha virt. eigenvalues -- 3.73393 3.73621 3.74800 3.77217 3.79293 Alpha virt. eigenvalues -- 3.79782 3.81148 3.82511 3.83891 3.84320 Alpha virt. eigenvalues -- 3.87271 3.88006 3.89273 3.91003 3.92762 Alpha virt. eigenvalues -- 3.93036 3.94354 3.95047 3.96421 3.97492 Alpha virt. eigenvalues -- 4.00363 4.01355 4.01707 4.03979 4.04551 Alpha virt. eigenvalues -- 4.06987 4.07688 4.08830 4.10565 4.11446 Alpha virt. eigenvalues -- 4.12386 4.13738 4.14941 4.16312 4.17259 Alpha virt. eigenvalues -- 4.18264 4.19521 4.20220 4.20828 4.21812 Alpha virt. eigenvalues -- 4.21944 4.23233 4.24570 4.24937 4.26097 Alpha virt. eigenvalues -- 4.26645 4.27189 4.28449 4.29614 4.30133 Alpha virt. eigenvalues -- 4.30620 4.31273 4.32367 4.33277 4.33645 Alpha virt. eigenvalues -- 4.34338 4.35430 4.36365 4.36801 4.37269 Alpha virt. eigenvalues -- 4.38109 4.39052 4.39189 4.40518 4.41227 Alpha virt. eigenvalues -- 4.42506 4.42951 4.44070 4.45127 4.46166 Alpha virt. eigenvalues -- 4.47605 4.48261 4.49382 4.50523 4.52669 Alpha virt. eigenvalues -- 4.55542 4.56799 4.57861 4.59080 4.62623 Alpha virt. eigenvalues -- 4.63188 4.64978 4.66402 4.68230 4.69230 Alpha virt. eigenvalues -- 4.74254 4.74953 4.76002 4.76942 4.79118 Alpha virt. eigenvalues -- 4.80893 4.82293 4.83518 4.84115 4.86235 Alpha virt. eigenvalues -- 4.87219 4.87307 4.88935 4.90914 4.92457 Alpha virt. eigenvalues -- 4.93813 4.95935 4.96799 4.99476 5.00622 Alpha virt. eigenvalues -- 5.02263 5.02603 5.07273 5.10835 5.12047 Alpha virt. eigenvalues -- 5.12504 5.15924 5.16814 5.18689 5.19477 Alpha virt. eigenvalues -- 5.21510 5.23534 5.24246 5.25299 5.26673 Alpha virt. eigenvalues -- 5.28410 5.33317 5.33786 5.35327 5.36056 Alpha virt. eigenvalues -- 5.37520 5.39032 5.41067 5.41540 5.42800 Alpha virt. eigenvalues -- 5.47062 5.47665 5.50484 5.51631 5.52635 Alpha virt. eigenvalues -- 5.53802 5.57851 5.58603 5.60696 5.61297 Alpha virt. eigenvalues -- 5.63309 5.64157 5.65249 5.69196 5.69836 Alpha virt. eigenvalues -- 5.70552 5.71668 5.72866 5.75627 5.77926 Alpha virt. eigenvalues -- 5.80599 5.81393 5.83054 5.85415 5.86233 Alpha virt. eigenvalues -- 5.88051 5.92016 5.92532 5.94011 5.99050 Alpha virt. eigenvalues -- 6.04130 6.08384 6.11010 6.18248 6.22006 Alpha virt. eigenvalues -- 6.24880 6.26716 6.29998 6.33912 6.49840 Alpha virt. eigenvalues -- 6.52670 6.56985 6.59821 6.63586 6.67264 Alpha virt. eigenvalues -- 6.67401 6.70461 6.72704 6.75182 6.76252 Alpha virt. eigenvalues -- 6.80024 6.80498 6.84214 6.86308 6.88651 Alpha virt. eigenvalues -- 6.88986 6.92553 6.95173 6.95862 6.99564 Alpha virt. eigenvalues -- 7.03607 7.05178 7.08436 7.10671 7.15523 Alpha virt. eigenvalues -- 7.23248 7.25559 7.34813 7.35970 7.46016 Alpha virt. eigenvalues -- 7.53665 7.56076 7.60106 7.67506 7.69856 Alpha virt. eigenvalues -- 7.73817 7.78017 7.83806 7.87476 7.94116 Alpha virt. eigenvalues -- 7.99133 8.02993 23.20093 23.83532 23.96081 Alpha virt. eigenvalues -- 24.00742 24.12612 44.28252 44.36680 44.41298 Alpha virt. eigenvalues -- 44.75531 44.81007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.162318 0.006255 -0.006431 -0.000854 -0.000704 -0.014491 2 O 0.006255 8.307738 0.088583 -0.034977 -0.022625 -0.038415 3 C -0.006431 0.088583 5.472301 0.346317 0.408494 0.068995 4 H -0.000854 -0.034977 0.346317 0.364663 0.009363 0.024441 5 H -0.000704 -0.022625 0.408494 0.009363 0.396269 -0.008141 6 H -0.014491 -0.038415 0.068995 0.024441 -0.008141 0.841070 7 C -0.734496 -0.013948 0.008959 0.000316 0.005061 0.003243 8 H 0.075137 0.000906 0.002484 0.000226 -0.001135 -0.001043 9 H 0.006876 -0.003076 0.017626 0.000914 -0.007012 -0.002598 10 H -0.076975 0.010649 -0.008046 -0.000289 -0.005621 -0.002313 11 O -0.249128 0.000510 0.000280 -0.000043 -0.000147 0.000916 12 H 0.077250 -0.000176 -0.000237 0.000009 0.000016 -0.000867 13 H -0.001139 0.117888 -0.075415 0.022613 0.015578 0.027734 14 O -0.100282 -0.000781 -0.018486 -0.000602 -0.000035 0.012164 15 C 0.001861 -0.004933 0.012781 0.001675 0.001515 -0.001031 16 H 0.001129 -0.002076 0.000305 0.000640 0.000235 -0.005735 17 H 0.000364 0.001974 0.002241 0.000003 0.000049 -0.000899 18 H 0.014304 -0.020077 -0.012209 0.000477 0.000058 -0.001189 19 C -0.802459 0.000664 -0.000234 -0.000009 0.000290 0.000320 20 H -0.021436 -0.000104 -0.000011 0.000000 -0.000013 0.000079 21 H -0.052192 -0.000231 0.000200 0.000019 0.000028 -0.000250 22 H -0.031867 -0.000156 0.000013 0.000004 -0.000021 -0.000062 23 O 0.031424 0.000050 0.000151 -0.000050 -0.000047 -0.000249 24 H -0.002569 0.000025 0.000234 0.000006 -0.000049 -0.000151 25 H 0.001659 0.000131 0.000760 -0.000067 -0.000013 -0.000259 26 O -0.008548 0.001111 0.021523 0.000243 -0.002300 0.001058 27 H 0.000447 -0.000168 0.000982 0.000032 0.000148 -0.002000 28 H -0.010838 -0.001191 -0.007792 0.000729 0.000205 0.000762 7 8 9 10 11 12 1 C -0.734496 0.075137 0.006876 -0.076975 -0.249128 0.077250 2 O -0.013948 0.000906 -0.003076 0.010649 0.000510 -0.000176 3 C 0.008959 0.002484 0.017626 -0.008046 0.000280 -0.000237 4 H 0.000316 0.000226 0.000914 -0.000289 -0.000043 0.000009 5 H 0.005061 -0.001135 -0.007012 -0.005621 -0.000147 0.000016 6 H 0.003243 -0.001043 -0.002598 -0.002313 0.000916 -0.000867 7 C 7.426250 0.242136 0.237962 0.255167 -0.047338 -0.054090 8 H 0.242136 0.406665 0.019547 -0.008159 -0.010090 0.002708 9 H 0.237962 0.019547 0.536478 0.052519 -0.013437 0.020331 10 H 0.255167 -0.008159 0.052519 0.540414 0.012410 0.002632 11 O -0.047338 -0.010090 -0.013437 0.012410 8.921600 0.047449 12 H -0.054090 0.002708 0.020331 0.002632 0.047449 0.665516 13 H 0.008432 -0.000310 -0.002342 -0.005104 -0.000057 -0.000000 14 O 0.025920 -0.006997 -0.007828 0.022298 -0.072694 0.029118 15 C -0.017205 0.006205 -0.007326 -0.024121 0.001968 -0.003793 16 H -0.016152 0.000224 0.000351 0.001309 -0.000046 0.000148 17 H -0.007978 0.001556 0.000169 -0.005525 0.003308 0.000091 18 H 0.007224 -0.004554 0.001053 0.007102 0.000237 -0.000968 19 C -0.278751 -0.001834 0.000300 0.022965 0.076262 -0.003898 20 H 0.004573 -0.009536 -0.000340 -0.000853 0.009527 -0.001383 21 H -0.038847 0.001580 0.002302 -0.007101 -0.003704 0.002059 22 H 0.030650 -0.001029 -0.000379 0.000231 -0.015151 -0.001209 23 O 0.007911 0.003067 0.001568 -0.003886 -0.031917 -0.103560 24 H 0.001008 0.000578 -0.001243 -0.000112 0.004029 0.011674 25 H 0.004048 -0.000473 -0.005161 -0.000509 0.011323 0.006744 26 O 0.004063 -0.000027 0.006877 0.001138 0.004139 0.004404 27 H 0.001263 -0.000010 -0.000753 -0.000177 0.000179 -0.000034 28 H 0.031480 -0.000099 -0.013428 -0.000916 0.008077 -0.007108 13 14 15 16 17 18 1 C -0.001139 -0.100282 0.001861 0.001129 0.000364 0.014304 2 O 0.117888 -0.000781 -0.004933 -0.002076 0.001974 -0.020077 3 C -0.075415 -0.018486 0.012781 0.000305 0.002241 -0.012209 4 H 0.022613 -0.000602 0.001675 0.000640 0.000003 0.000477 5 H 0.015578 -0.000035 0.001515 0.000235 0.000049 0.000058 6 H 0.027734 0.012164 -0.001031 -0.005735 -0.000899 -0.001189 7 C 0.008432 0.025920 -0.017205 -0.016152 -0.007978 0.007224 8 H -0.000310 -0.006997 0.006205 0.000224 0.001556 -0.004554 9 H -0.002342 -0.007828 -0.007326 0.000351 0.000169 0.001053 10 H -0.005104 0.022298 -0.024121 0.001309 -0.005525 0.007102 11 O -0.000057 -0.072694 0.001968 -0.000046 0.003308 0.000237 12 H -0.000000 0.029118 -0.003793 0.000148 0.000091 -0.000968 13 H 0.774526 0.000250 -0.000642 -0.000042 -0.000045 0.003490 14 O 0.000250 8.930280 -0.028802 -0.009653 -0.020442 -0.032310 15 C -0.000642 -0.028802 5.626413 0.365887 0.392197 0.224629 16 H -0.000042 -0.009653 0.365887 0.409872 -0.009104 0.028327 17 H -0.000045 -0.020442 0.392197 -0.009104 0.427766 0.006653 18 H 0.003490 -0.032310 0.224629 0.028327 0.006653 0.554210 19 C -0.000069 -0.015773 0.058069 0.001309 -0.000223 -0.048487 20 H 0.000004 -0.008191 0.004318 -0.000226 -0.003794 -0.000239 21 H 0.000003 0.033579 -0.025181 0.001224 -0.002359 0.002105 22 H 0.000004 -0.031196 0.000527 0.000112 -0.004219 0.000848 23 O -0.000002 -0.002759 0.001037 0.000342 0.000063 -0.000432 24 H -0.000004 -0.000894 -0.000006 0.000003 0.000001 -0.000014 25 H -0.000006 -0.001005 -0.000202 -0.000051 0.000043 0.000093 26 O -0.000196 -0.075789 -0.003454 -0.001499 0.001008 0.003956 27 H 0.000009 -0.010327 -0.000245 0.001475 0.000048 -0.000581 28 H 0.000116 -0.076709 0.003324 -0.011969 0.000491 0.001144 19 20 21 22 23 24 1 C -0.802459 -0.021436 -0.052192 -0.031867 0.031424 -0.002569 2 O 0.000664 -0.000104 -0.000231 -0.000156 0.000050 0.000025 3 C -0.000234 -0.000011 0.000200 0.000013 0.000151 0.000234 4 H -0.000009 0.000000 0.000019 0.000004 -0.000050 0.000006 5 H 0.000290 -0.000013 0.000028 -0.000021 -0.000047 -0.000049 6 H 0.000320 0.000079 -0.000250 -0.000062 -0.000249 -0.000151 7 C -0.278751 0.004573 -0.038847 0.030650 0.007911 0.001008 8 H -0.001834 -0.009536 0.001580 -0.001029 0.003067 0.000578 9 H 0.000300 -0.000340 0.002302 -0.000379 0.001568 -0.001243 10 H 0.022965 -0.000853 -0.007101 0.000231 -0.003886 -0.000112 11 O 0.076262 0.009527 -0.003704 -0.015151 -0.031917 0.004029 12 H -0.003898 -0.001383 0.002059 -0.001209 -0.103560 0.011674 13 H -0.000069 0.000004 0.000003 0.000004 -0.000002 -0.000004 14 O -0.015773 -0.008191 0.033579 -0.031196 -0.002759 -0.000894 15 C 0.058069 0.004318 -0.025181 0.000527 0.001037 -0.000006 16 H 0.001309 -0.000226 0.001224 0.000112 0.000342 0.000003 17 H -0.000223 -0.003794 -0.002359 -0.004219 0.000063 0.000001 18 H -0.048487 -0.000239 0.002105 0.000848 -0.000432 -0.000014 19 C 7.417895 0.354097 0.387535 0.368378 -0.005427 -0.000092 20 H 0.354097 0.326947 0.016788 0.019870 0.000034 -0.000010 21 H 0.387535 0.016788 0.371319 0.019539 0.000226 -0.000005 22 H 0.368378 0.019870 0.019539 0.354319 0.000199 -0.000003 23 O -0.005427 0.000034 0.000226 0.000199 8.213765 0.268313 24 H -0.000092 -0.000010 -0.000005 -0.000003 0.268313 0.536977 25 H -0.001727 -0.000042 -0.000031 0.000055 0.188752 0.007322 26 O 0.001583 0.000129 -0.000124 0.000050 -0.041366 0.004865 27 H -0.000172 -0.000015 -0.000042 0.000042 0.002972 -0.000184 28 H 0.004574 -0.000015 -0.002570 0.002373 0.003965 -0.002032 25 26 27 28 1 C 0.001659 -0.008548 0.000447 -0.010838 2 O 0.000131 0.001111 -0.000168 -0.001191 3 C 0.000760 0.021523 0.000982 -0.007792 4 H -0.000067 0.000243 0.000032 0.000729 5 H -0.000013 -0.002300 0.000148 0.000205 6 H -0.000259 0.001058 -0.002000 0.000762 7 C 0.004048 0.004063 0.001263 0.031480 8 H -0.000473 -0.000027 -0.000010 -0.000099 9 H -0.005161 0.006877 -0.000753 -0.013428 10 H -0.000509 0.001138 -0.000177 -0.000916 11 O 0.011323 0.004139 0.000179 0.008077 12 H 0.006744 0.004404 -0.000034 -0.007108 13 H -0.000006 -0.000196 0.000009 0.000116 14 O -0.001005 -0.075789 -0.010327 -0.076709 15 C -0.000202 -0.003454 -0.000245 0.003324 16 H -0.000051 -0.001499 0.001475 -0.011969 17 H 0.000043 0.001008 0.000048 0.000491 18 H 0.000093 0.003956 -0.000581 0.001144 19 C -0.001727 0.001583 -0.000172 0.004574 20 H -0.000042 0.000129 -0.000015 -0.000015 21 H -0.000031 -0.000124 -0.000042 -0.002570 22 H 0.000055 0.000050 0.000042 0.002373 23 O 0.188752 -0.041366 0.002972 0.003965 24 H 0.007322 0.004865 -0.000184 -0.002032 25 H 0.432810 0.009755 -0.004272 0.004567 26 O 0.009755 8.169827 0.315983 0.090981 27 H -0.004272 0.315983 0.579182 -0.022087 28 H 0.004567 0.090981 -0.022087 0.502540 Mulliken charges: 1 1 C 1.735385 2 O -0.393547 3 C -0.324367 4 H 0.264200 5 H 0.210552 6 H 0.098909 7 C -1.096863 8 H 0.282276 9 H 0.160047 10 H 0.220871 11 O -0.658460 12 H 0.307175 13 H 0.114726 14 O -0.532054 15 C -0.585466 16 H 0.243661 17 H 0.216563 18 H 0.265151 19 C -1.535088 20 H 0.309841 21 H 0.294133 22 H 0.288080 23 O -0.534145 24 H 0.172332 25 H 0.345754 26 O -0.509394 27 H 0.138303 28 H 0.501425 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.735385 2 O -0.278821 3 C 0.249294 7 C -0.433669 11 O -0.351285 14 O -0.532054 15 C 0.139910 19 C -0.643034 23 O -0.016059 26 O 0.130334 Electronic spatial extent (au): = 2283.3374 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8204 Y= 0.4505 Z= -1.0642 Tot= 4.9570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5871 YY= -60.5615 ZZ= -53.9189 XY= 2.7081 XZ= -5.1821 YZ= -0.4098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2312 YY= 1.7944 ZZ= 8.4369 XY= 2.7081 XZ= -5.1821 YZ= -0.4098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.1291 YYY= 11.1257 ZZZ= 8.8617 XYY= 1.0482 XXY= 6.0628 XXZ= -22.0837 XZZ= 2.1144 YZZ= 22.4535 YYZ= 1.8884 XYZ= -2.6117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1311.0369 YYYY= -960.1950 ZZZZ= -387.4631 XXXY= 34.0915 XXXZ= -131.3787 YYYX= -10.3841 YYYZ= -3.6737 ZZZX= -7.6974 ZZZY= 21.0150 XXYY= -421.3814 XXZZ= -261.8478 YYZZ= -176.8661 XXYZ= 10.4027 YYXZ= -5.8435 ZZXY= -32.3065 N-N= 6.444576700410D+02 E-N=-2.645171054038D+03 KE= 5.749145730147D+02 Unable to Open any file for archive entry. 1\1\GINC-CX3-1-7\FOpt\RwB97XD\Gen\C5H18O5\RZEPA\31-Mar-2021\0\\# opt f req wb97xd scrf=(cpcm,solvent=water) gen\\Title Card Required\\0,1\C,- 1.0819768323,-0.8789272618,-0.2329958569\O,3.3667137486,-0.6130806147, -0.5942278723\C,3.032194265,0.7581137822,-0.4675212721\H,3.892162165,1 .3570849322,-0.1573013074\H,2.6322355918,1.1648796445,-1.3996568143\H, 2.2611769765,0.8351420579,0.2970936109\C,-0.1652624196,-0.481098035,-1 .3826871869\H,-0.6405716749,-0.7258164752,-2.3315749995\H,0.0257054952 ,0.5918531752,-1.3509268863\H,0.790747741,-1.0004702494,-1.3310744892\ O,-2.2799147673,-0.1749525761,-0.2768923774\H,-2.1138873123,0.76273277 23,-0.4801108448\H,4.0139772189,-0.7065224941,-1.292379601\O,-0.466566 1844,-0.5079397011,1.0210050166\C,0.6113985416,-1.3000840549,1.4872236 136\H,1.0527284002,-0.7615809897,2.3238313685\H,0.2642529656,-2.272239 9647,1.8414515595\H,1.3783209318,-1.4439261857,0.7231289213\C,-1.42749 42444,-2.3575700126,-0.2506298701\H,-1.9981893809,-2.5742539745,-1.151 7145361\H,-0.5338637395,-2.9787504851,-0.2570926461\H,-2.0326358416,-2 .6105183557,0.6195595215\O,-1.8764751525,2.5707976028,-0.6378438934\H, -1.4775508962,2.8743483383,-1.453519712\H,-1.1794699359,2.6291308622,0 .0423301059\O,-0.0015351943,2.1828485621,1.3246008136\H,-0.2406034842, 2.4571099921,2.210215101\H,-0.1581279808,1.2192447087,1.2896765333\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-577.6010828\RMSD=6.297e-09\RMSF=6 .291e-06\Dipole=1.8968196,0.0137787,-0.4530646\Quadrupole=-7.2967095,0 .8919179,6.4047916,2.8983667,-3.5400104,-0.14874\PG=C01 [X(C5H18O5)]\\ @ The archive entry for this job was punched. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 3 days 18 hours 8 minutes 10.2 seconds. Elapsed time: 0 days 4 hours 32 minutes 56.4 seconds. File lengths (MBytes): RWF= 318 Int= 0 D2E= 0 Chk= 36 Scr= 2 Normal termination of Gaussian 16 at Wed Mar 31 23:18:12 2021. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-58,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.0819768323,-0.8789272618,-0.2329958569 O,0,3.3667137486,-0.6130806147,-0.5942278723 C,0,3.032194265,0.7581137822,-0.4675212721 H,0,3.892162165,1.3570849322,-0.1573013074 H,0,2.6322355918,1.1648796445,-1.3996568143 H,0,2.2611769765,0.8351420579,0.2970936109 C,0,-0.1652624196,-0.481098035,-1.3826871869 H,0,-0.6405716749,-0.7258164752,-2.3315749995 H,0,0.0257054952,0.5918531752,-1.3509268863 H,0,0.790747741,-1.0004702494,-1.3310744892 O,0,-2.2799147673,-0.1749525761,-0.2768923774 H,0,-2.1138873123,0.7627327723,-0.4801108448 H,0,4.0139772189,-0.7065224941,-1.292379601 O,0,-0.4665661844,-0.5079397011,1.0210050166 C,0,0.6113985416,-1.3000840549,1.4872236136 H,0,1.0527284002,-0.7615809897,2.3238313685 H,0,0.2642529656,-2.2722399647,1.8414515595 H,0,1.3783209318,-1.4439261857,0.7231289213 C,0,-1.4274942444,-2.3575700126,-0.2506298701 H,0,-1.9981893809,-2.5742539745,-1.1517145361 H,0,-0.5338637395,-2.9787504851,-0.2570926461 H,0,-2.0326358416,-2.6105183557,0.6195595215 O,0,-1.8764751525,2.5707976028,-0.6378438934 H,0,-1.4775508962,2.8743483383,-1.453519712 H,0,-1.1794699359,2.6291308622,0.0423301059 O,0,-0.0015351943,2.1828485621,1.3246008136 H,0,-0.2406034842,2.4571099921,2.210215101 H,0,-0.1581279808,1.2192447087,1.2896765333 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.5233 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.3902 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4453 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.5186 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4171 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.7071 calculate D2E/DX2 analytically ! ! R7 R(2,13) 0.9566 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.5258 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.093 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0928 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(11,12) 0.9737 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.8304 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.4166 calculate D2E/DX2 analytically ! ! R18 R(14,28) 1.775 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0914 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.0921 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0884 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0897 calculate D2E/DX2 analytically ! ! R25 R(23,24) 0.9574 calculate D2E/DX2 analytically ! ! R26 R(23,25) 0.9756 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.7975 calculate D2E/DX2 analytically ! ! R28 R(26,27) 0.9574 calculate D2E/DX2 analytically ! ! R29 R(26,28) 0.9769 calculate D2E/DX2 analytically ! ! A1 A(7,1,11) 111.2537 calculate D2E/DX2 analytically ! ! A2 A(7,1,14) 109.3636 calculate D2E/DX2 analytically ! ! A3 A(7,1,19) 112.486 calculate D2E/DX2 analytically ! ! A4 A(11,1,14) 105.3275 calculate D2E/DX2 analytically ! ! A5 A(11,1,19) 107.2563 calculate D2E/DX2 analytically ! ! A6 A(14,1,19) 110.9095 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 86.4557 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 108.6326 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 94.9233 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 115.5446 calculate D2E/DX2 analytically ! ! A11 A(10,2,18) 49.1403 calculate D2E/DX2 analytically ! ! A12 A(13,2,18) 151.7863 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.7107 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.7332 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 107.3655 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 109.031 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.6112 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.2733 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.6482 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 109.9034 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 111.5868 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 108.8409 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 108.493 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.309 calculate D2E/DX2 analytically ! ! A25 A(2,10,7) 141.2466 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 110.3233 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 117.7761 calculate D2E/DX2 analytically ! ! A28 A(1,14,28) 117.0715 calculate D2E/DX2 analytically ! ! A29 A(15,14,28) 111.2278 calculate D2E/DX2 analytically ! ! A30 A(14,15,16) 106.5498 calculate D2E/DX2 analytically ! ! A31 A(14,15,17) 111.2767 calculate D2E/DX2 analytically ! ! A32 A(14,15,18) 112.1943 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 108.6755 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 108.5543 calculate D2E/DX2 analytically ! ! A35 A(17,15,18) 109.4592 calculate D2E/DX2 analytically ! ! A36 A(2,18,15) 150.9772 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 108.8304 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 111.6538 calculate D2E/DX2 analytically ! ! A39 A(1,19,22) 110.0663 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 108.1793 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 108.8891 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 109.1618 calculate D2E/DX2 analytically ! ! A43 A(12,23,24) 116.1456 calculate D2E/DX2 analytically ! ! A44 A(12,23,25) 95.2584 calculate D2E/DX2 analytically ! ! A45 A(24,23,25) 106.1007 calculate D2E/DX2 analytically ! ! A46 A(23,25,26) 161.9282 calculate D2E/DX2 analytically ! ! A47 A(25,26,27) 115.1573 calculate D2E/DX2 analytically ! ! A48 A(25,26,28) 96.5666 calculate D2E/DX2 analytically ! ! A49 A(27,26,28) 105.9982 calculate D2E/DX2 analytically ! ! A50 L(11,12,23,2,-1) 182.766 calculate D2E/DX2 analytically ! ! A51 L(14,28,26,2,-1) 177.9971 calculate D2E/DX2 analytically ! ! A52 L(11,12,23,2,-2) 187.0432 calculate D2E/DX2 analytically ! ! A53 L(14,28,26,2,-2) 173.2453 calculate D2E/DX2 analytically ! ! D1 D(11,1,7,8) -62.0282 calculate D2E/DX2 analytically ! ! D2 D(11,1,7,9) 57.573 calculate D2E/DX2 analytically ! ! D3 D(11,1,7,10) 177.7421 calculate D2E/DX2 analytically ! ! D4 D(14,1,7,8) -177.9616 calculate D2E/DX2 analytically ! ! D5 D(14,1,7,9) -58.3604 calculate D2E/DX2 analytically ! ! D6 D(14,1,7,10) 61.8087 calculate D2E/DX2 analytically ! ! D7 D(19,1,7,8) 58.3353 calculate D2E/DX2 analytically ! ! D8 D(19,1,7,9) 177.9365 calculate D2E/DX2 analytically ! ! D9 D(19,1,7,10) -61.8944 calculate D2E/DX2 analytically ! ! D10 D(7,1,11,12) -43.1579 calculate D2E/DX2 analytically ! ! D11 D(14,1,11,12) 75.233 calculate D2E/DX2 analytically ! ! D12 D(19,1,11,12) -166.5614 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,15) -74.8596 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,28) 61.9249 calculate D2E/DX2 analytically ! ! D15 D(11,1,14,15) 165.4886 calculate D2E/DX2 analytically ! ! D16 D(11,1,14,28) -57.7269 calculate D2E/DX2 analytically ! ! D17 D(19,1,14,15) 49.7677 calculate D2E/DX2 analytically ! ! D18 D(19,1,14,28) -173.4478 calculate D2E/DX2 analytically ! ! D19 D(7,1,19,20) -64.1902 calculate D2E/DX2 analytically ! ! D20 D(7,1,19,21) 55.1538 calculate D2E/DX2 analytically ! ! D21 D(7,1,19,22) 176.5535 calculate D2E/DX2 analytically ! ! D22 D(11,1,19,20) 58.4522 calculate D2E/DX2 analytically ! ! D23 D(11,1,19,21) 177.7963 calculate D2E/DX2 analytically ! ! D24 D(11,1,19,22) -60.804 calculate D2E/DX2 analytically ! ! D25 D(14,1,19,20) 172.9706 calculate D2E/DX2 analytically ! ! D26 D(14,1,19,21) -67.6853 calculate D2E/DX2 analytically ! ! D27 D(14,1,19,22) 53.7144 calculate D2E/DX2 analytically ! ! D28 D(10,2,3,4) -179.501 calculate D2E/DX2 analytically ! ! D29 D(10,2,3,5) -57.0519 calculate D2E/DX2 analytically ! ! D30 D(10,2,3,6) 61.5237 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,4) -63.7124 calculate D2E/DX2 analytically ! ! D32 D(13,2,3,5) 58.7367 calculate D2E/DX2 analytically ! ! D33 D(13,2,3,6) 177.3123 calculate D2E/DX2 analytically ! ! D34 D(18,2,3,4) 132.0453 calculate D2E/DX2 analytically ! ! D35 D(18,2,3,5) -105.5056 calculate D2E/DX2 analytically ! ! D36 D(18,2,3,6) 13.0701 calculate D2E/DX2 analytically ! ! D37 D(3,2,10,7) -9.5353 calculate D2E/DX2 analytically ! ! D38 D(13,2,10,7) -118.5123 calculate D2E/DX2 analytically ! ! D39 D(18,2,10,7) 90.0938 calculate D2E/DX2 analytically ! ! D40 D(3,2,18,15) -26.9642 calculate D2E/DX2 analytically ! ! D41 D(10,2,18,15) -107.9573 calculate D2E/DX2 analytically ! ! D42 D(13,2,18,15) -173.9856 calculate D2E/DX2 analytically ! ! D43 D(1,7,10,2) -101.6629 calculate D2E/DX2 analytically ! ! D44 D(8,7,10,2) 137.4313 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,2) 19.4388 calculate D2E/DX2 analytically ! ! D46 D(1,11,23,24) 64.2529 calculate D2E/DX2 analytically ! ! D47 D(1,11,23,25) -46.6388 calculate D2E/DX2 analytically ! ! D48 D(1,14,15,16) 169.4596 calculate D2E/DX2 analytically ! ! D49 D(1,14,15,17) -72.2332 calculate D2E/DX2 analytically ! ! D50 D(1,14,15,18) 50.7904 calculate D2E/DX2 analytically ! ! D51 D(28,14,15,16) 30.3114 calculate D2E/DX2 analytically ! ! D52 D(28,14,15,17) 148.6186 calculate D2E/DX2 analytically ! ! D53 D(28,14,15,18) -88.3578 calculate D2E/DX2 analytically ! ! D54 D(1,14,26,25) 19.0945 calculate D2E/DX2 analytically ! ! D55 D(1,14,26,27) 137.2675 calculate D2E/DX2 analytically ! ! D56 D(15,14,26,25) 157.4062 calculate D2E/DX2 analytically ! ! D57 D(15,14,26,27) -84.4207 calculate D2E/DX2 analytically ! ! D58 D(14,15,18,2) 78.8508 calculate D2E/DX2 analytically ! ! D59 D(16,15,18,2) -38.6297 calculate D2E/DX2 analytically ! ! D60 D(17,15,18,2) -157.1074 calculate D2E/DX2 analytically ! ! D61 D(12,23,25,26) -1.0174 calculate D2E/DX2 analytically ! ! D62 D(24,23,25,26) -120.1707 calculate D2E/DX2 analytically ! ! D63 D(23,25,26,27) -106.4415 calculate D2E/DX2 analytically ! ! D64 D(23,25,26,28) 4.6933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081977 -0.878927 -0.232996 2 8 0 3.366714 -0.613081 -0.594228 3 6 0 3.032194 0.758114 -0.467521 4 1 0 3.892162 1.357085 -0.157301 5 1 0 2.632236 1.164880 -1.399657 6 1 0 2.261177 0.835142 0.297094 7 6 0 -0.165262 -0.481098 -1.382687 8 1 0 -0.640572 -0.725816 -2.331575 9 1 0 0.025705 0.591853 -1.350927 10 1 0 0.790748 -1.000470 -1.331074 11 8 0 -2.279915 -0.174953 -0.276892 12 1 0 -2.113887 0.762733 -0.480111 13 1 0 4.013977 -0.706522 -1.292380 14 8 0 -0.466566 -0.507940 1.021005 15 6 0 0.611399 -1.300084 1.487224 16 1 0 1.052728 -0.761581 2.323831 17 1 0 0.264253 -2.272240 1.841452 18 1 0 1.378321 -1.443926 0.723129 19 6 0 -1.427494 -2.357570 -0.250630 20 1 0 -1.998189 -2.574254 -1.151715 21 1 0 -0.533864 -2.978750 -0.257093 22 1 0 -2.032636 -2.610518 0.619560 23 8 0 -1.876475 2.570798 -0.637844 24 1 0 -1.477551 2.874348 -1.453520 25 1 0 -1.179470 2.629131 0.042330 26 8 0 -0.001535 2.182849 1.324601 27 1 0 -0.240603 2.457110 2.210215 28 1 0 -0.158128 1.219245 1.289677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.471243 0.000000 3 C 4.434108 1.417086 0.000000 4 H 5.454130 2.085318 1.092954 0.000000 5 H 4.397001 2.085502 1.092841 1.779833 0.000000 6 H 3.794167 2.028303 1.088594 1.771726 1.767873 7 C 1.523294 3.621318 3.549212 4.619868 3.245847 8 H 2.149957 4.369144 4.377894 5.441656 3.892874 9 H 2.154049 3.631363 3.137997 4.118229 2.669220 10 H 2.174315 2.707141 2.976982 4.068732 2.843329 11 O 1.390166 5.672484 5.396800 6.360501 5.213921 12 H 1.954726 5.651803 5.146099 6.044013 4.851079 13 H 5.207760 0.956607 1.946651 2.358329 2.328704 14 O 1.445296 4.161018 4.007484 4.885206 4.273231 15 C 2.450316 3.520820 3.730611 4.530830 4.300454 16 H 3.332882 3.727150 3.744250 4.325176 4.480006 17 H 2.838483 4.279090 4.709129 5.507153 5.284498 18 H 2.699345 2.525755 3.000321 3.865258 3.589483 19 C 1.518578 5.113290 5.444571 6.488923 5.496301 20 H 2.134859 5.739266 6.072689 7.151260 5.956797 21 H 2.170315 4.574337 5.169643 6.196703 5.338474 22 H 2.151514 5.883537 6.179153 7.172769 6.331816 23 O 3.563107 6.134331 5.235443 5.914490 4.783873 24 H 3.966514 6.030543 5.078232 5.728533 4.451464 25 H 3.520196 5.620047 4.636676 5.232533 4.330411 26 O 3.601102 4.779563 3.800669 4.247211 3.923594 27 H 4.219755 5.504880 4.557199 4.888245 4.791058 28 H 2.752154 4.396706 3.671313 4.303208 3.875771 6 7 8 9 10 6 H 0.000000 7 C 3.231371 0.000000 8 H 4.215049 1.089125 0.000000 9 H 2.787919 1.090276 1.772526 0.000000 10 H 2.860518 1.089205 1.767798 1.766685 0.000000 11 O 4.687352 2.405881 2.685632 2.656582 3.349888 12 H 4.444151 2.481713 2.795417 2.316329 3.502846 13 H 2.824086 4.186289 4.769185 4.194701 3.236837 14 O 3.125460 2.422652 3.364155 2.660439 2.712140 15 C 2.949130 3.083882 4.059610 3.460861 2.839848 16 H 2.849129 3.911579 4.953923 4.048507 3.672062 17 H 4.003570 3.713185 4.541397 4.295488 3.458253 18 H 2.480946 2.782831 3.731330 3.205569 2.182120 19 C 4.909145 2.529018 2.759021 3.467209 2.815968 20 H 5.644929 2.791822 2.579131 3.762987 3.207356 21 H 4.760793 2.764254 3.064405 3.776083 2.611824 22 H 5.514833 3.468502 3.768174 4.286580 3.790610 23 O 4.583315 3.577305 3.906897 2.836018 4.510942 24 H 4.604465 3.603629 3.799040 2.734975 4.491591 25 H 3.888618 3.568307 4.145058 2.746655 4.352241 26 O 2.827004 3.801687 4.715540 3.112950 4.220645 27 H 3.542558 4.641949 5.560472 4.028875 5.055619 28 H 2.643065 3.167451 4.138777 2.720331 3.563122 11 12 13 14 15 11 O 0.000000 12 H 0.973713 0.000000 13 H 6.397410 6.353677 0.000000 14 O 2.254695 2.565468 5.046430 0.000000 15 C 3.568994 3.943704 4.433515 1.416637 0.000000 16 H 4.267834 4.495896 4.674292 2.017411 1.088426 17 H 3.919029 4.500696 5.131550 2.078457 1.091364 18 H 3.999128 4.302633 3.398930 2.090074 1.092109 19 C 2.343316 3.203137 5.781074 2.441633 2.880190 20 H 2.569305 3.405865 6.297170 3.366933 3.923959 21 H 3.303085 4.067543 5.188227 2.782619 2.678094 22 H 2.607058 3.548901 6.621347 2.652276 3.075873 23 O 2.798606 1.830394 6.772494 3.770709 5.068447 24 H 3.365483 2.410678 6.557857 4.311060 5.517025 25 H 3.029153 2.151632 6.315056 3.362625 4.553423 26 O 3.648975 3.120215 5.596552 2.747502 3.540191 27 H 4.155989 3.690252 6.354384 3.202624 3.919838 28 H 2.983271 2.676854 5.270869 1.774960 2.641631 16 17 18 19 20 16 H 0.000000 17 H 1.771009 0.000000 18 H 1.770269 1.782666 0.000000 19 C 3.914912 2.691857 3.107338 0.000000 20 H 4.967223 3.764160 4.024115 1.088393 0.000000 21 H 3.754235 2.353728 2.640638 1.088339 1.763013 22 H 3.980274 2.623576 3.606423 1.089683 1.771980 23 O 5.334464 5.846763 5.344525 4.963902 5.172082 24 H 5.821570 6.354375 5.616164 5.368652 5.481735 25 H 4.656703 5.417067 4.857528 5.001453 5.401042 26 O 3.283230 4.492838 3.926737 5.012994 5.722656 27 H 3.470675 4.770494 4.477770 5.535848 6.301294 28 H 2.541519 3.559962 3.126361 4.096027 4.872048 21 22 23 24 25 21 H 0.000000 22 H 1.774946 0.000000 23 O 5.722330 5.333993 0.000000 24 H 6.048202 5.889783 0.957398 0.000000 25 H 5.652857 5.339945 0.975631 1.544846 0.000000 26 O 5.424687 5.253458 2.741732 3.220986 1.797475 27 H 5.976804 5.605571 3.286402 3.889355 2.368710 28 H 4.489637 4.316239 2.914575 3.464877 2.141680 26 27 28 26 O 0.000000 27 H 0.957437 0.000000 28 H 0.976869 1.544831 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009914 -0.992759 -0.225978 2 8 0 3.402115 -0.326822 -0.513271 3 6 0 2.940648 1.010429 -0.429962 4 1 0 3.735447 1.693870 -0.120524 5 1 0 2.524361 1.354776 -1.379926 6 1 0 2.150212 1.035361 0.318120 7 6 0 -0.110057 -0.541339 -1.369176 8 1 0 -0.541236 -0.852863 -2.319560 9 1 0 -0.019042 0.545115 -1.363098 10 1 0 0.888308 -0.968808 -1.286085 11 8 0 -2.266232 -0.403661 -0.310774 12 1 0 -2.182789 0.539885 -0.536330 13 1 0 4.069482 -0.377825 -1.196731 14 8 0 -0.457133 -0.534877 1.028477 15 6 0 0.679125 -1.212096 1.535580 16 1 0 1.051834 -0.614119 2.365147 17 1 0 0.415415 -2.202835 1.909704 18 1 0 1.471604 -1.303900 0.789759 19 6 0 -1.217860 -2.496944 -0.209731 20 1 0 -1.747560 -2.788151 -1.114836 21 1 0 -0.271058 -3.032984 -0.183055 22 1 0 -1.815055 -2.782491 0.655849 23 8 0 -2.109080 2.357557 -0.738765 24 1 0 -1.722956 2.675829 -1.554989 25 1 0 -1.434544 2.497190 -0.047853 26 8 0 -0.247324 2.194173 1.267292 27 1 0 -0.528762 2.467585 2.140632 28 1 0 -0.314085 1.219656 1.255708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0104123 0.7328524 0.5607474 Basis read from chk: "/var/tmp/pbs.3305120.pbs/chk.chk" (5D, 7F) There are 769 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 955 primitive gaussians, 769 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.4772265542 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 644.4576700410 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 2.15D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 Initial guess from the checkpoint file: "/var/tmp/pbs.3305120.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12180675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1985 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1989. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1995 10. Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -577.601082770 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 691 NBasis= 691 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 691 NOA= 44 NOB= 44 NVA= 647 NVB= 647 **** Warning!!: The largest alpha MO coefficient is 0.10746193D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.27D-14 1.15D-09 XBig12= 3.37D+01 6.96D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.27D-14 1.15D-09 XBig12= 2.00D+00 1.88D-01. 84 vectors produced by pass 2 Test12= 3.27D-14 1.15D-09 XBig12= 4.79D-02 3.54D-02. 84 vectors produced by pass 3 Test12= 3.27D-14 1.15D-09 XBig12= 5.35D-04 3.74D-03. 84 vectors produced by pass 4 Test12= 3.27D-14 1.15D-09 XBig12= 4.72D-06 1.83D-04. 84 vectors produced by pass 5 Test12= 3.27D-14 1.15D-09 XBig12= 3.25D-08 1.43D-05. 80 vectors produced by pass 6 Test12= 3.27D-14 1.15D-09 XBig12= 2.17D-10 1.08D-06. 22 vectors produced by pass 7 Test12= 3.27D-14 1.15D-09 XBig12= 1.24D-12 9.91D-08. 3 vectors produced by pass 8 Test12= 3.27D-14 1.15D-09 XBig12= 6.86D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 609 with 87 vectors. Isotropic polarizability for W= 0.000000 127.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.26702 -19.25561 -19.25462 -19.25311 -19.24680 Alpha occ. eigenvalues -- -10.39417 -10.32443 -10.32047 -10.27296 -10.27201 Alpha occ. eigenvalues -- -1.17386 -1.12792 -1.12332 -1.11469 -1.10238 Alpha occ. eigenvalues -- -0.87195 -0.80207 -0.79358 -0.77997 -0.67923 Alpha occ. eigenvalues -- -0.63587 -0.63067 -0.61593 -0.60155 -0.57615 Alpha occ. eigenvalues -- -0.56257 -0.54486 -0.52826 -0.51816 -0.51396 Alpha occ. eigenvalues -- -0.50028 -0.48987 -0.48484 -0.47213 -0.47027 Alpha occ. eigenvalues -- -0.45186 -0.44010 -0.42943 -0.41799 -0.41105 Alpha occ. eigenvalues -- -0.40249 -0.38412 -0.36905 -0.35607 Alpha virt. eigenvalues -- 0.05232 0.06447 0.07359 0.07736 0.08955 Alpha virt. eigenvalues -- 0.09386 0.10104 0.10359 0.10866 0.12249 Alpha virt. eigenvalues -- 0.12765 0.13520 0.13766 0.13914 0.14666 Alpha virt. eigenvalues -- 0.15024 0.15528 0.16465 0.17055 0.17708 Alpha virt. eigenvalues -- 0.18289 0.18493 0.19120 0.19432 0.19551 Alpha virt. eigenvalues -- 0.20399 0.20688 0.20995 0.21857 0.22660 Alpha virt. eigenvalues -- 0.23070 0.23649 0.24088 0.24516 0.24926 Alpha virt. eigenvalues -- 0.25573 0.25848 0.26300 0.26850 0.27278 Alpha virt. eigenvalues -- 0.27456 0.28314 0.28524 0.28735 0.29301 Alpha virt. eigenvalues -- 0.29598 0.30234 0.30620 0.30917 0.31738 Alpha virt. eigenvalues -- 0.32192 0.32549 0.32828 0.33193 0.33421 Alpha virt. eigenvalues -- 0.33711 0.34095 0.34540 0.34911 0.35304 Alpha virt. eigenvalues -- 0.35515 0.35815 0.35949 0.36120 0.36657 Alpha virt. eigenvalues -- 0.37177 0.38110 0.38204 0.38383 0.38901 Alpha virt. eigenvalues -- 0.38989 0.39443 0.39797 0.40249 0.40428 Alpha virt. eigenvalues -- 0.40768 0.41127 0.41927 0.42129 0.42204 Alpha virt. eigenvalues -- 0.42708 0.42847 0.43255 0.44698 0.44798 Alpha virt. eigenvalues -- 0.45174 0.45402 0.45732 0.46330 0.47394 Alpha virt. eigenvalues -- 0.47537 0.47958 0.48677 0.48863 0.49300 Alpha virt. eigenvalues -- 0.49728 0.50260 0.50752 0.51032 0.51988 Alpha virt. eigenvalues -- 0.52162 0.52334 0.52968 0.53293 0.53786 Alpha virt. eigenvalues -- 0.54222 0.54475 0.55441 0.55619 0.56094 Alpha virt. eigenvalues -- 0.56836 0.57466 0.58506 0.58835 0.59045 Alpha virt. eigenvalues -- 0.59915 0.60920 0.61543 0.61671 0.62124 Alpha virt. eigenvalues -- 0.62764 0.63134 0.63317 0.63942 0.64058 Alpha virt. eigenvalues -- 0.64990 0.65546 0.65779 0.66532 0.66557 Alpha virt. eigenvalues -- 0.67593 0.68218 0.68792 0.69175 0.69476 Alpha virt. eigenvalues -- 0.69862 0.70359 0.71576 0.71697 0.72517 Alpha virt. eigenvalues -- 0.73144 0.73203 0.73978 0.74083 0.74448 Alpha virt. eigenvalues -- 0.74888 0.75613 0.76073 0.76603 0.76715 Alpha virt. eigenvalues -- 0.77294 0.77785 0.78706 0.79085 0.79304 Alpha virt. eigenvalues -- 0.79826 0.80190 0.80701 0.81036 0.81782 Alpha virt. eigenvalues -- 0.82751 0.83018 0.83372 0.83631 0.84406 Alpha virt. eigenvalues -- 0.85163 0.85943 0.86594 0.87197 0.87370 Alpha virt. eigenvalues -- 0.88518 0.88741 0.89828 0.90595 0.90666 Alpha virt. eigenvalues -- 0.91304 0.91992 0.92221 0.93413 0.94335 Alpha virt. eigenvalues -- 0.94603 0.96325 0.96936 0.97258 0.98115 Alpha virt. eigenvalues -- 0.98807 1.00740 1.00771 1.01816 1.02134 Alpha virt. eigenvalues -- 1.03037 1.04561 1.05710 1.06954 1.07657 Alpha virt. eigenvalues -- 1.08121 1.09098 1.09388 1.11305 1.11677 Alpha virt. eigenvalues -- 1.11825 1.12797 1.14220 1.14754 1.16837 Alpha virt. eigenvalues -- 1.16944 1.18464 1.18875 1.19679 1.20505 Alpha virt. eigenvalues -- 1.21188 1.21485 1.21815 1.24140 1.24770 Alpha virt. eigenvalues -- 1.25011 1.25582 1.27231 1.27645 1.28804 Alpha virt. eigenvalues -- 1.29526 1.30095 1.30769 1.31385 1.31936 Alpha virt. eigenvalues -- 1.33030 1.33468 1.34231 1.34877 1.36041 Alpha virt. eigenvalues -- 1.36171 1.36541 1.37487 1.37931 1.38990 Alpha virt. eigenvalues -- 1.39951 1.40564 1.41817 1.42269 1.43195 Alpha virt. eigenvalues -- 1.43807 1.44714 1.45307 1.46145 1.47122 Alpha virt. eigenvalues -- 1.47906 1.48607 1.49126 1.49508 1.51045 Alpha virt. eigenvalues -- 1.51831 1.53394 1.53892 1.54468 1.55086 Alpha virt. eigenvalues -- 1.56138 1.57264 1.58431 1.58709 1.60211 Alpha virt. eigenvalues -- 1.61002 1.61687 1.61801 1.63029 1.63856 Alpha virt. eigenvalues -- 1.64838 1.65835 1.67154 1.67634 1.69115 Alpha virt. eigenvalues -- 1.70298 1.71323 1.73954 1.74915 1.76184 Alpha virt. eigenvalues -- 1.76430 1.77452 1.78916 1.80454 1.81251 Alpha virt. eigenvalues -- 1.82329 1.84116 1.84833 1.85172 1.86485 Alpha virt. eigenvalues -- 1.87381 1.89909 1.91625 1.91786 1.94821 Alpha virt. eigenvalues -- 1.97979 1.98905 2.00809 2.03348 2.03616 Alpha virt. eigenvalues -- 2.06111 2.06138 2.07553 2.09376 2.09972 Alpha virt. eigenvalues -- 2.12723 2.13967 2.15790 2.16214 2.18724 Alpha virt. eigenvalues -- 2.19864 2.22011 2.23855 2.24991 2.26040 Alpha virt. eigenvalues -- 2.27602 2.28564 2.28746 2.30992 2.33581 Alpha virt. eigenvalues -- 2.34561 2.36662 2.38399 2.40092 2.42153 Alpha virt. eigenvalues -- 2.43380 2.45939 2.46965 2.47757 2.49862 Alpha virt. eigenvalues -- 2.50878 2.54846 2.56142 2.57777 2.58554 Alpha virt. eigenvalues -- 2.65748 2.70609 2.72030 2.75145 2.77551 Alpha virt. eigenvalues -- 2.81702 2.84900 2.85276 2.89354 2.89519 Alpha virt. eigenvalues -- 2.90833 2.91418 2.91715 2.93838 2.94207 Alpha virt. eigenvalues -- 2.96207 2.96833 2.97886 2.99015 3.00498 Alpha virt. eigenvalues -- 3.00873 3.01626 3.02586 3.03926 3.04685 Alpha virt. eigenvalues -- 3.06139 3.07639 3.07704 3.09613 3.10144 Alpha virt. eigenvalues -- 3.11643 3.12527 3.12911 3.14276 3.15031 Alpha virt. eigenvalues -- 3.15195 3.16218 3.17705 3.17886 3.19655 Alpha virt. eigenvalues -- 3.21113 3.23109 3.23572 3.23868 3.24836 Alpha virt. eigenvalues -- 3.25490 3.27093 3.28117 3.29852 3.30768 Alpha virt. eigenvalues -- 3.32269 3.33538 3.34803 3.36010 3.36287 Alpha virt. eigenvalues -- 3.36866 3.38361 3.39718 3.39997 3.41460 Alpha virt. eigenvalues -- 3.41857 3.43463 3.43978 3.44234 3.45913 Alpha virt. eigenvalues -- 3.46460 3.47001 3.48838 3.49380 3.50188 Alpha virt. eigenvalues -- 3.51054 3.52845 3.53195 3.54164 3.55162 Alpha virt. eigenvalues -- 3.55624 3.57515 3.58071 3.59016 3.59504 Alpha virt. eigenvalues -- 3.60437 3.60981 3.61642 3.63104 3.63872 Alpha virt. eigenvalues -- 3.64631 3.65666 3.66216 3.66828 3.68370 Alpha virt. eigenvalues -- 3.69666 3.70044 3.70564 3.71750 3.72769 Alpha virt. eigenvalues -- 3.73393 3.73621 3.74800 3.77217 3.79293 Alpha virt. eigenvalues -- 3.79782 3.81148 3.82511 3.83891 3.84320 Alpha virt. eigenvalues -- 3.87271 3.88006 3.89273 3.91003 3.92762 Alpha virt. eigenvalues -- 3.93036 3.94354 3.95047 3.96421 3.97492 Alpha virt. eigenvalues -- 4.00363 4.01355 4.01707 4.03979 4.04551 Alpha virt. eigenvalues -- 4.06987 4.07688 4.08830 4.10565 4.11446 Alpha virt. eigenvalues -- 4.12386 4.13738 4.14941 4.16312 4.17259 Alpha virt. eigenvalues -- 4.18264 4.19521 4.20220 4.20828 4.21812 Alpha virt. eigenvalues -- 4.21944 4.23233 4.24570 4.24937 4.26097 Alpha virt. eigenvalues -- 4.26645 4.27189 4.28449 4.29614 4.30133 Alpha virt. eigenvalues -- 4.30620 4.31273 4.32367 4.33277 4.33645 Alpha virt. eigenvalues -- 4.34338 4.35430 4.36365 4.36801 4.37269 Alpha virt. eigenvalues -- 4.38109 4.39052 4.39189 4.40518 4.41227 Alpha virt. eigenvalues -- 4.42506 4.42951 4.44070 4.45127 4.46166 Alpha virt. eigenvalues -- 4.47605 4.48261 4.49382 4.50523 4.52669 Alpha virt. eigenvalues -- 4.55542 4.56799 4.57861 4.59080 4.62623 Alpha virt. eigenvalues -- 4.63188 4.64978 4.66402 4.68230 4.69230 Alpha virt. eigenvalues -- 4.74254 4.74953 4.76002 4.76942 4.79118 Alpha virt. eigenvalues -- 4.80893 4.82293 4.83518 4.84115 4.86235 Alpha virt. eigenvalues -- 4.87219 4.87307 4.88935 4.90914 4.92457 Alpha virt. eigenvalues -- 4.93813 4.95935 4.96799 4.99476 5.00622 Alpha virt. eigenvalues -- 5.02263 5.02603 5.07273 5.10835 5.12047 Alpha virt. eigenvalues -- 5.12504 5.15924 5.16814 5.18689 5.19477 Alpha virt. eigenvalues -- 5.21510 5.23534 5.24246 5.25299 5.26673 Alpha virt. eigenvalues -- 5.28410 5.33317 5.33786 5.35327 5.36056 Alpha virt. eigenvalues -- 5.37520 5.39032 5.41067 5.41540 5.42800 Alpha virt. eigenvalues -- 5.47062 5.47665 5.50484 5.51631 5.52635 Alpha virt. eigenvalues -- 5.53802 5.57851 5.58603 5.60696 5.61297 Alpha virt. eigenvalues -- 5.63309 5.64157 5.65249 5.69196 5.69836 Alpha virt. eigenvalues -- 5.70552 5.71668 5.72866 5.75627 5.77926 Alpha virt. eigenvalues -- 5.80599 5.81393 5.83054 5.85415 5.86233 Alpha virt. eigenvalues -- 5.88051 5.92016 5.92532 5.94011 5.99050 Alpha virt. eigenvalues -- 6.04130 6.08384 6.11010 6.18248 6.22006 Alpha virt. eigenvalues -- 6.24880 6.26716 6.29998 6.33912 6.49840 Alpha virt. eigenvalues -- 6.52670 6.56985 6.59821 6.63586 6.67264 Alpha virt. eigenvalues -- 6.67401 6.70461 6.72704 6.75182 6.76252 Alpha virt. eigenvalues -- 6.80024 6.80498 6.84214 6.86308 6.88651 Alpha virt. eigenvalues -- 6.88986 6.92553 6.95173 6.95862 6.99564 Alpha virt. eigenvalues -- 7.03607 7.05178 7.08436 7.10671 7.15523 Alpha virt. eigenvalues -- 7.23248 7.25559 7.34813 7.35970 7.46016 Alpha virt. eigenvalues -- 7.53665 7.56076 7.60106 7.67506 7.69856 Alpha virt. eigenvalues -- 7.73817 7.78017 7.83806 7.87476 7.94116 Alpha virt. eigenvalues -- 7.99133 8.02993 23.20093 23.83532 23.96081 Alpha virt. eigenvalues -- 24.00742 24.12612 44.28252 44.36680 44.41297 Alpha virt. eigenvalues -- 44.75531 44.81007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.162318 0.006255 -0.006431 -0.000854 -0.000704 -0.014491 2 O 0.006255 8.307738 0.088583 -0.034977 -0.022625 -0.038415 3 C -0.006431 0.088583 5.472300 0.346317 0.408494 0.068995 4 H -0.000854 -0.034977 0.346317 0.364663 0.009363 0.024442 5 H -0.000704 -0.022625 0.408494 0.009363 0.396269 -0.008141 6 H -0.014491 -0.038415 0.068995 0.024442 -0.008141 0.841071 7 C -0.734496 -0.013948 0.008959 0.000316 0.005061 0.003243 8 H 0.075137 0.000906 0.002484 0.000226 -0.001135 -0.001043 9 H 0.006876 -0.003076 0.017626 0.000914 -0.007012 -0.002598 10 H -0.076975 0.010649 -0.008046 -0.000289 -0.005621 -0.002313 11 O -0.249128 0.000510 0.000280 -0.000043 -0.000147 0.000916 12 H 0.077250 -0.000176 -0.000237 0.000009 0.000016 -0.000867 13 H -0.001139 0.117888 -0.075415 0.022613 0.015578 0.027734 14 O -0.100282 -0.000781 -0.018486 -0.000602 -0.000035 0.012164 15 C 0.001861 -0.004933 0.012781 0.001675 0.001515 -0.001031 16 H 0.001129 -0.002076 0.000305 0.000640 0.000235 -0.005735 17 H 0.000364 0.001974 0.002241 0.000003 0.000049 -0.000899 18 H 0.014304 -0.020077 -0.012209 0.000477 0.000058 -0.001189 19 C -0.802459 0.000664 -0.000234 -0.000009 0.000290 0.000320 20 H -0.021436 -0.000104 -0.000011 0.000000 -0.000013 0.000079 21 H -0.052192 -0.000231 0.000200 0.000019 0.000028 -0.000250 22 H -0.031867 -0.000156 0.000013 0.000004 -0.000021 -0.000062 23 O 0.031424 0.000050 0.000151 -0.000050 -0.000047 -0.000249 24 H -0.002569 0.000025 0.000234 0.000006 -0.000049 -0.000151 25 H 0.001659 0.000131 0.000760 -0.000067 -0.000013 -0.000259 26 O -0.008548 0.001111 0.021523 0.000243 -0.002300 0.001058 27 H 0.000447 -0.000168 0.000982 0.000032 0.000148 -0.002000 28 H -0.010838 -0.001191 -0.007792 0.000729 0.000205 0.000762 7 8 9 10 11 12 1 C -0.734496 0.075137 0.006876 -0.076975 -0.249128 0.077250 2 O -0.013948 0.000906 -0.003076 0.010649 0.000510 -0.000176 3 C 0.008959 0.002484 0.017626 -0.008046 0.000280 -0.000237 4 H 0.000316 0.000226 0.000914 -0.000289 -0.000043 0.000009 5 H 0.005061 -0.001135 -0.007012 -0.005621 -0.000147 0.000016 6 H 0.003243 -0.001043 -0.002598 -0.002313 0.000916 -0.000867 7 C 7.426250 0.242136 0.237962 0.255167 -0.047338 -0.054090 8 H 0.242136 0.406665 0.019547 -0.008159 -0.010090 0.002708 9 H 0.237962 0.019547 0.536478 0.052519 -0.013437 0.020331 10 H 0.255167 -0.008159 0.052519 0.540414 0.012410 0.002632 11 O -0.047338 -0.010090 -0.013437 0.012410 8.921600 0.047449 12 H -0.054090 0.002708 0.020331 0.002632 0.047449 0.665516 13 H 0.008432 -0.000310 -0.002342 -0.005104 -0.000057 -0.000000 14 O 0.025921 -0.006997 -0.007828 0.022298 -0.072694 0.029118 15 C -0.017205 0.006205 -0.007326 -0.024121 0.001968 -0.003793 16 H -0.016152 0.000224 0.000351 0.001309 -0.000046 0.000148 17 H -0.007978 0.001556 0.000169 -0.005525 0.003308 0.000091 18 H 0.007224 -0.004554 0.001053 0.007102 0.000237 -0.000968 19 C -0.278752 -0.001834 0.000300 0.022965 0.076262 -0.003898 20 H 0.004573 -0.009536 -0.000340 -0.000853 0.009527 -0.001383 21 H -0.038847 0.001580 0.002302 -0.007101 -0.003704 0.002059 22 H 0.030650 -0.001029 -0.000379 0.000231 -0.015151 -0.001209 23 O 0.007911 0.003067 0.001568 -0.003886 -0.031917 -0.103560 24 H 0.001008 0.000578 -0.001243 -0.000112 0.004029 0.011674 25 H 0.004048 -0.000473 -0.005161 -0.000509 0.011323 0.006744 26 O 0.004063 -0.000027 0.006877 0.001138 0.004139 0.004404 27 H 0.001263 -0.000010 -0.000753 -0.000177 0.000179 -0.000034 28 H 0.031480 -0.000099 -0.013428 -0.000916 0.008077 -0.007108 13 14 15 16 17 18 1 C -0.001139 -0.100282 0.001861 0.001129 0.000364 0.014304 2 O 0.117888 -0.000781 -0.004933 -0.002076 0.001974 -0.020077 3 C -0.075415 -0.018486 0.012781 0.000305 0.002241 -0.012209 4 H 0.022613 -0.000602 0.001675 0.000640 0.000003 0.000477 5 H 0.015578 -0.000035 0.001515 0.000235 0.000049 0.000058 6 H 0.027734 0.012164 -0.001031 -0.005735 -0.000899 -0.001189 7 C 0.008432 0.025921 -0.017205 -0.016152 -0.007978 0.007224 8 H -0.000310 -0.006997 0.006205 0.000224 0.001556 -0.004554 9 H -0.002342 -0.007828 -0.007326 0.000351 0.000169 0.001053 10 H -0.005104 0.022298 -0.024121 0.001309 -0.005525 0.007102 11 O -0.000057 -0.072694 0.001968 -0.000046 0.003308 0.000237 12 H -0.000000 0.029118 -0.003793 0.000148 0.000091 -0.000968 13 H 0.774526 0.000250 -0.000642 -0.000042 -0.000045 0.003490 14 O 0.000250 8.930279 -0.028802 -0.009653 -0.020442 -0.032310 15 C -0.000642 -0.028802 5.626413 0.365887 0.392197 0.224629 16 H -0.000042 -0.009653 0.365887 0.409872 -0.009104 0.028327 17 H -0.000045 -0.020442 0.392197 -0.009104 0.427766 0.006653 18 H 0.003490 -0.032310 0.224629 0.028327 0.006653 0.554210 19 C -0.000069 -0.015773 0.058069 0.001309 -0.000223 -0.048487 20 H 0.000004 -0.008191 0.004318 -0.000226 -0.003794 -0.000239 21 H 0.000003 0.033579 -0.025181 0.001224 -0.002359 0.002105 22 H 0.000004 -0.031196 0.000527 0.000112 -0.004219 0.000848 23 O -0.000002 -0.002759 0.001037 0.000342 0.000063 -0.000432 24 H -0.000004 -0.000894 -0.000006 0.000003 0.000001 -0.000014 25 H -0.000006 -0.001005 -0.000202 -0.000051 0.000043 0.000093 26 O -0.000196 -0.075789 -0.003454 -0.001499 0.001008 0.003956 27 H 0.000009 -0.010327 -0.000245 0.001475 0.000048 -0.000581 28 H 0.000116 -0.076709 0.003324 -0.011969 0.000491 0.001144 19 20 21 22 23 24 1 C -0.802459 -0.021436 -0.052192 -0.031867 0.031424 -0.002569 2 O 0.000664 -0.000104 -0.000231 -0.000156 0.000050 0.000025 3 C -0.000234 -0.000011 0.000200 0.000013 0.000151 0.000234 4 H -0.000009 0.000000 0.000019 0.000004 -0.000050 0.000006 5 H 0.000290 -0.000013 0.000028 -0.000021 -0.000047 -0.000049 6 H 0.000320 0.000079 -0.000250 -0.000062 -0.000249 -0.000151 7 C -0.278752 0.004573 -0.038847 0.030650 0.007911 0.001008 8 H -0.001834 -0.009536 0.001580 -0.001029 0.003067 0.000578 9 H 0.000300 -0.000340 0.002302 -0.000379 0.001568 -0.001243 10 H 0.022965 -0.000853 -0.007101 0.000231 -0.003886 -0.000112 11 O 0.076262 0.009527 -0.003704 -0.015151 -0.031917 0.004029 12 H -0.003898 -0.001383 0.002059 -0.001209 -0.103560 0.011674 13 H -0.000069 0.000004 0.000003 0.000004 -0.000002 -0.000004 14 O -0.015773 -0.008191 0.033579 -0.031196 -0.002759 -0.000894 15 C 0.058069 0.004318 -0.025181 0.000527 0.001037 -0.000006 16 H 0.001309 -0.000226 0.001224 0.000112 0.000342 0.000003 17 H -0.000223 -0.003794 -0.002359 -0.004219 0.000063 0.000001 18 H -0.048487 -0.000239 0.002105 0.000848 -0.000432 -0.000014 19 C 7.417895 0.354097 0.387535 0.368378 -0.005427 -0.000092 20 H 0.354097 0.326947 0.016788 0.019870 0.000034 -0.000010 21 H 0.387535 0.016788 0.371319 0.019539 0.000226 -0.000005 22 H 0.368378 0.019870 0.019539 0.354319 0.000199 -0.000003 23 O -0.005427 0.000034 0.000226 0.000199 8.213765 0.268313 24 H -0.000092 -0.000010 -0.000005 -0.000003 0.268313 0.536977 25 H -0.001727 -0.000042 -0.000031 0.000055 0.188751 0.007322 26 O 0.001583 0.000129 -0.000124 0.000050 -0.041366 0.004865 27 H -0.000172 -0.000015 -0.000042 0.000042 0.002972 -0.000184 28 H 0.004574 -0.000015 -0.002570 0.002373 0.003965 -0.002032 25 26 27 28 1 C 0.001659 -0.008548 0.000447 -0.010838 2 O 0.000131 0.001111 -0.000168 -0.001191 3 C 0.000760 0.021523 0.000982 -0.007792 4 H -0.000067 0.000243 0.000032 0.000729 5 H -0.000013 -0.002300 0.000148 0.000205 6 H -0.000259 0.001058 -0.002000 0.000762 7 C 0.004048 0.004063 0.001263 0.031480 8 H -0.000473 -0.000027 -0.000010 -0.000099 9 H -0.005161 0.006877 -0.000753 -0.013428 10 H -0.000509 0.001138 -0.000177 -0.000916 11 O 0.011323 0.004139 0.000179 0.008077 12 H 0.006744 0.004404 -0.000034 -0.007108 13 H -0.000006 -0.000196 0.000009 0.000116 14 O -0.001005 -0.075789 -0.010327 -0.076709 15 C -0.000202 -0.003454 -0.000245 0.003324 16 H -0.000051 -0.001499 0.001475 -0.011969 17 H 0.000043 0.001008 0.000048 0.000491 18 H 0.000093 0.003956 -0.000581 0.001144 19 C -0.001727 0.001583 -0.000172 0.004574 20 H -0.000042 0.000129 -0.000015 -0.000015 21 H -0.000031 -0.000124 -0.000042 -0.002570 22 H 0.000055 0.000050 0.000042 0.002373 23 O 0.188751 -0.041366 0.002972 0.003965 24 H 0.007322 0.004865 -0.000184 -0.002032 25 H 0.432810 0.009755 -0.004272 0.004567 26 O 0.009755 8.169827 0.315983 0.090981 27 H -0.004272 0.315983 0.579182 -0.022087 28 H 0.004567 0.090981 -0.022087 0.502540 Mulliken charges: 1 1 C 1.735385 2 O -0.393547 3 C -0.324367 4 H 0.264200 5 H 0.210552 6 H 0.098909 7 C -1.096863 8 H 0.282276 9 H 0.160046 10 H 0.220871 11 O -0.658460 12 H 0.307175 13 H 0.114726 14 O -0.532054 15 C -0.585466 16 H 0.243661 17 H 0.216563 18 H 0.265152 19 C -1.535088 20 H 0.309841 21 H 0.294133 22 H 0.288080 23 O -0.534145 24 H 0.172332 25 H 0.345754 26 O -0.509394 27 H 0.138303 28 H 0.501425 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.735385 2 O -0.278821 3 C 0.249294 7 C -0.433669 11 O -0.351286 14 O -0.532054 15 C 0.139910 19 C -0.643034 23 O -0.016059 26 O 0.130334 APT charges: 1 1 C 1.259821 2 O -0.770322 3 C 0.534323 4 H -0.053414 5 H -0.046980 6 H 0.008524 7 C -0.109725 8 H 0.007696 9 H 0.001054 10 H 0.031914 11 O -0.992013 12 H 0.531909 13 H 0.306990 14 O -1.136785 15 C 0.517458 16 H -0.005880 17 H -0.037056 18 H 0.010453 19 C -0.065818 20 H 0.012815 21 H 0.009520 22 H -0.003145 23 O -0.857403 24 H 0.315826 25 H 0.528251 26 O -0.868571 27 H 0.312951 28 H 0.557608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.259821 2 O -0.463332 3 C 0.442452 7 C -0.069061 11 O -0.460105 14 O -1.136785 15 C 0.484975 19 C -0.046627 23 O -0.013325 26 O 0.001988 Electronic spatial extent (au): = 2283.3374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8204 Y= 0.4505 Z= -1.0642 Tot= 4.9570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5871 YY= -60.5615 ZZ= -53.9189 XY= 2.7081 XZ= -5.1821 YZ= -0.4098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2312 YY= 1.7944 ZZ= 8.4369 XY= 2.7081 XZ= -5.1821 YZ= -0.4098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.1291 YYY= 11.1258 ZZZ= 8.8617 XYY= 1.0482 XXY= 6.0628 XXZ= -22.0837 XZZ= 2.1144 YZZ= 22.4535 YYZ= 1.8884 XYZ= -2.6117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1311.0369 YYYY= -960.1949 ZZZZ= -387.4631 XXXY= 34.0915 XXXZ= -131.3787 YYYX= -10.3841 YYYZ= -3.6737 ZZZX= -7.6974 ZZZY= 21.0151 XXYY= -421.3814 XXZZ= -261.8478 YYZZ= -176.8661 XXYZ= 10.4027 YYXZ= -5.8435 ZZXY= -32.3065 N-N= 6.444576700410D+02 E-N=-2.645171058467D+03 KE= 5.749145765186D+02 Exact polarizability: 126.444 -1.106 130.491 4.065 -0.745 125.546 Approx polarizability: 101.122 -1.473 103.046 1.675 -0.001 101.344 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5142 -0.0008 -0.0008 0.0009 3.5899 8.7393 Low frequencies --- 26.2674 42.1983 60.0670 Diagonal vibrational polarizability: 239.7591941 215.5012782 169.9598207 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 26.0929 42.1789 59.9568 Red. masses -- 4.4373 5.1361 3.1175 Frc consts -- 0.0018 0.0054 0.0066 IR Inten -- 2.6450 0.4849 2.2062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.05 -0.03 0.00 0.02 0.02 0.03 2 8 -0.07 0.14 -0.07 -0.03 0.17 0.12 -0.10 -0.02 -0.20 3 6 -0.16 0.11 -0.02 -0.11 0.15 0.06 -0.00 -0.01 0.26 4 1 -0.20 0.15 -0.00 -0.15 0.21 0.03 0.08 -0.16 0.39 5 1 -0.19 0.11 -0.01 -0.13 0.08 0.04 -0.07 0.31 0.40 6 1 -0.16 0.03 -0.02 -0.12 0.14 0.06 0.07 -0.19 0.34 7 6 0.01 -0.15 -0.01 -0.04 -0.03 0.01 0.01 0.06 0.04 8 1 -0.03 -0.16 0.01 -0.04 -0.02 0.01 -0.00 0.11 0.03 9 1 0.07 -0.15 -0.06 -0.03 -0.03 0.02 0.02 0.06 0.09 10 1 -0.02 -0.20 -0.01 -0.04 -0.04 0.01 0.01 0.06 0.02 11 8 0.03 0.05 0.01 -0.04 -0.01 0.01 0.02 0.01 0.07 12 1 0.11 0.03 -0.05 -0.02 -0.01 0.04 0.00 0.00 0.02 13 1 -0.07 0.21 -0.07 -0.03 0.18 0.13 -0.17 0.14 -0.27 14 8 0.04 -0.03 -0.01 -0.05 -0.06 0.01 0.04 -0.02 0.04 15 6 0.02 -0.06 -0.02 -0.04 -0.08 -0.01 0.02 -0.06 0.02 16 1 0.04 -0.07 -0.02 -0.07 -0.12 0.03 0.06 -0.08 0.01 17 1 0.01 -0.05 -0.01 -0.04 -0.10 -0.06 -0.01 -0.05 0.02 18 1 0.02 -0.07 -0.02 -0.03 -0.02 0.00 0.00 -0.09 0.00 19 6 -0.12 -0.02 0.08 -0.07 -0.03 -0.02 0.03 0.02 -0.02 20 1 -0.15 -0.02 0.10 -0.08 -0.01 -0.02 0.03 0.05 -0.03 21 1 -0.15 -0.09 0.09 -0.08 -0.05 -0.04 0.04 0.02 -0.04 22 1 -0.12 0.06 0.10 -0.07 -0.04 -0.02 0.04 -0.02 -0.03 23 8 0.28 0.03 -0.14 0.03 -0.01 0.06 -0.01 -0.01 -0.10 24 1 0.44 -0.04 -0.09 -0.09 -0.03 -0.01 0.00 -0.07 -0.12 25 1 0.17 -0.01 -0.03 0.15 -0.03 -0.05 -0.01 -0.01 -0.11 26 8 -0.06 -0.05 0.17 0.34 -0.07 -0.24 -0.01 0.01 -0.10 27 1 -0.24 -0.10 0.12 0.57 0.06 -0.20 -0.00 0.06 -0.11 28 1 -0.04 -0.05 0.10 0.19 -0.06 -0.13 0.02 0.01 -0.03 4 5 6 A A A Frequencies -- 62.7981 72.5903 83.0772 Red. masses -- 4.0452 4.4578 4.2952 Frc consts -- 0.0094 0.0138 0.0175 IR Inten -- 2.2980 4.2118 6.8312 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.05 0.03 0.07 -0.06 -0.03 -0.01 2 8 0.00 -0.03 0.18 0.17 0.04 0.07 0.34 0.09 -0.13 3 6 -0.10 -0.07 0.13 0.11 0.03 -0.11 0.10 -0.01 0.12 4 1 -0.17 -0.00 0.16 0.07 0.11 -0.19 -0.01 0.09 0.16 5 1 -0.07 -0.12 0.10 0.10 -0.11 -0.15 -0.04 0.06 0.20 6 1 -0.14 -0.11 0.08 0.10 0.09 -0.12 0.15 -0.27 0.18 7 6 -0.11 -0.05 -0.14 -0.08 0.14 0.09 -0.03 -0.14 -0.03 8 1 -0.21 -0.09 -0.08 -0.13 0.28 0.07 -0.01 -0.22 -0.01 9 1 -0.11 -0.05 -0.20 -0.03 0.14 0.22 -0.02 -0.14 -0.12 10 1 -0.11 -0.04 -0.22 -0.09 0.10 -0.01 -0.03 -0.14 0.02 11 8 0.01 0.04 0.11 -0.04 0.06 0.18 -0.03 0.03 -0.05 12 1 0.00 0.03 0.05 -0.05 0.03 0.08 0.01 0.03 -0.03 13 1 0.05 0.00 0.22 0.18 -0.01 0.08 0.29 0.32 -0.19 14 8 0.18 0.04 -0.11 -0.01 -0.11 0.11 -0.03 0.02 -0.04 15 6 0.17 -0.04 -0.18 0.05 -0.13 -0.04 -0.07 -0.02 0.00 16 1 0.33 -0.00 -0.28 0.03 -0.24 0.05 -0.04 -0.00 -0.03 17 1 0.10 0.02 -0.06 0.12 -0.21 -0.20 -0.13 0.01 0.05 18 1 0.07 -0.19 -0.26 0.04 0.05 -0.08 -0.07 -0.11 0.01 19 6 -0.03 0.02 0.05 -0.06 0.03 -0.08 -0.15 -0.02 0.09 20 1 -0.15 0.01 0.13 -0.08 0.13 -0.11 -0.18 -0.04 0.12 21 1 -0.04 -0.01 -0.05 -0.07 0.02 -0.15 -0.18 -0.08 0.11 22 1 0.07 0.06 0.13 -0.05 -0.05 -0.10 -0.15 0.07 0.12 23 8 -0.07 0.02 -0.01 0.01 0.01 -0.18 -0.08 0.03 0.05 24 1 -0.08 0.03 -0.02 0.11 -0.13 -0.18 -0.13 0.11 0.06 25 1 -0.06 0.03 -0.02 -0.01 -0.03 -0.15 -0.06 0.03 0.04 26 8 -0.04 0.05 -0.03 -0.11 -0.09 -0.07 -0.02 0.03 -0.01 27 1 -0.07 -0.00 -0.02 -0.12 -0.01 -0.10 -0.01 -0.00 0.01 28 1 0.05 0.05 -0.06 -0.07 -0.09 0.02 -0.00 0.03 -0.04 7 8 9 A A A Frequencies -- 104.7524 118.0867 136.6556 Red. masses -- 4.1042 2.7030 1.0622 Frc consts -- 0.0265 0.0222 0.0117 IR Inten -- 3.1973 11.2204 44.2922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.00 -0.01 -0.02 -0.03 0.00 -0.01 0.00 0.00 2 8 0.05 -0.00 0.00 -0.12 0.00 0.02 -0.02 -0.00 -0.03 3 6 0.10 0.01 0.09 0.24 0.13 0.04 0.02 0.01 -0.02 4 1 0.14 -0.02 0.04 0.42 -0.10 0.07 -0.09 -0.08 0.46 5 1 0.02 0.05 0.14 0.36 0.26 0.03 0.45 0.19 -0.14 6 1 0.17 0.00 0.17 0.22 0.33 0.01 -0.31 -0.07 -0.36 7 6 -0.18 0.09 -0.05 0.00 -0.10 -0.01 -0.01 0.01 -0.01 8 1 -0.22 0.09 -0.04 -0.02 -0.09 -0.00 -0.02 -0.00 -0.00 9 1 -0.24 0.09 -0.02 0.06 -0.10 -0.02 -0.02 0.01 -0.01 10 1 -0.15 0.14 -0.12 -0.01 -0.14 -0.01 -0.01 0.01 -0.01 11 8 -0.15 -0.12 0.04 0.01 0.02 -0.02 -0.01 -0.01 0.01 12 1 -0.20 -0.11 0.07 0.04 0.02 -0.03 -0.02 -0.00 0.01 13 1 -0.02 0.00 -0.07 -0.11 -0.16 0.05 0.37 0.10 0.34 14 8 -0.09 0.05 -0.04 -0.01 -0.03 -0.00 0.00 0.01 -0.00 15 6 0.01 0.17 -0.10 0.08 0.06 -0.08 -0.02 -0.02 0.01 16 1 0.02 0.23 -0.15 0.02 0.04 -0.04 0.01 -0.00 -0.01 17 1 0.12 0.16 -0.03 0.20 -0.00 -0.16 -0.05 0.01 0.05 18 1 -0.04 0.20 -0.15 0.08 0.22 -0.10 -0.03 -0.07 0.01 19 6 0.06 -0.02 -0.01 -0.10 -0.02 0.05 0.00 0.00 0.00 20 1 0.05 -0.08 0.01 -0.11 -0.03 0.06 -0.00 -0.00 0.01 21 1 0.11 0.07 -0.04 -0.13 -0.07 0.08 0.01 0.01 -0.00 22 1 0.12 -0.08 0.02 -0.12 0.05 0.06 0.01 -0.00 0.01 23 8 0.17 -0.16 -0.03 -0.04 0.04 0.02 0.01 -0.02 0.00 24 1 0.23 -0.32 -0.06 -0.05 0.09 0.03 0.01 -0.03 -0.00 25 1 0.14 -0.10 -0.02 -0.03 0.00 0.02 0.00 -0.01 -0.00 26 8 0.09 0.03 0.10 -0.03 -0.07 -0.02 0.01 0.01 0.00 27 1 -0.03 0.01 0.06 0.00 -0.08 -0.00 0.03 0.03 0.01 28 1 0.00 0.03 0.04 -0.03 -0.07 -0.04 -0.01 0.01 0.02 10 11 12 A A A Frequencies -- 156.1571 181.3057 189.0150 Red. masses -- 3.0780 2.4771 4.6549 Frc consts -- 0.0442 0.0480 0.0980 IR Inten -- 5.1672 39.8592 9.5058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.12 0.02 2 8 -0.05 0.03 0.03 0.01 -0.02 -0.01 0.00 -0.01 -0.00 3 6 0.12 0.09 -0.04 -0.06 -0.04 0.01 0.00 -0.01 0.01 4 1 0.24 0.02 -0.19 -0.11 -0.02 0.09 -0.01 -0.02 0.06 5 1 0.06 0.06 -0.02 -0.02 -0.03 0.00 0.04 0.02 0.00 6 1 0.21 0.24 0.05 -0.10 -0.10 -0.03 -0.03 -0.02 -0.02 7 6 -0.02 -0.02 -0.04 0.07 -0.03 0.06 -0.06 -0.06 0.01 8 1 0.01 -0.08 -0.03 0.03 0.12 0.03 -0.04 -0.10 0.02 9 1 -0.07 -0.01 -0.09 0.22 -0.04 0.16 -0.16 -0.05 -0.01 10 1 -0.00 0.03 0.01 0.02 -0.17 0.01 -0.02 0.04 -0.00 11 8 -0.00 -0.00 0.03 0.03 0.04 -0.03 -0.05 -0.17 0.02 12 1 -0.01 -0.00 0.04 0.07 0.05 -0.00 -0.06 -0.16 0.08 13 1 -0.14 -0.12 -0.06 0.05 0.04 0.04 0.04 0.01 0.04 14 8 0.07 0.02 -0.05 -0.05 -0.07 0.05 -0.05 -0.10 0.01 15 6 -0.11 -0.21 0.05 0.09 0.04 -0.09 0.01 -0.03 -0.02 16 1 -0.08 -0.31 0.10 -0.09 -0.11 0.09 -0.16 -0.14 0.14 17 1 -0.34 -0.17 -0.01 0.30 -0.12 -0.38 0.14 -0.15 -0.25 18 1 -0.06 -0.34 0.12 0.14 0.42 -0.08 0.10 0.25 0.03 19 6 -0.01 0.00 -0.02 -0.10 0.00 -0.06 0.10 -0.14 -0.03 20 1 -0.14 0.05 0.04 -0.05 0.07 -0.11 0.03 -0.14 0.02 21 1 -0.02 -0.02 -0.16 -0.14 -0.07 -0.01 0.15 -0.06 -0.16 22 1 0.08 -0.02 0.04 -0.18 0.02 -0.11 0.22 -0.25 0.03 23 8 -0.01 -0.12 -0.00 -0.02 -0.13 0.01 0.01 0.34 -0.05 24 1 -0.05 -0.15 -0.03 -0.09 -0.12 -0.01 0.15 0.20 -0.04 25 1 -0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.01 0.25 -0.02 26 8 0.02 0.21 0.05 0.02 0.17 0.03 0.02 0.19 0.02 27 1 -0.13 0.15 0.02 0.08 0.25 0.03 0.06 0.22 0.03 28 1 0.13 0.20 0.03 -0.01 0.18 0.11 -0.00 0.20 0.05 13 14 15 A A A Frequencies -- 212.2501 227.6395 246.8335 Red. masses -- 1.1684 3.4044 1.2454 Frc consts -- 0.0310 0.1039 0.0447 IR Inten -- 2.0254 130.9001 98.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 -0.00 2 8 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.01 -0.04 -0.02 -0.00 0.02 0.01 0.00 -0.01 5 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 0.03 0.04 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.01 7 6 0.01 0.00 0.03 0.01 0.00 0.00 0.00 -0.00 -0.01 8 1 -0.02 0.12 0.01 0.02 -0.01 0.00 -0.01 0.01 -0.01 9 1 0.09 -0.00 0.13 -0.01 0.01 -0.01 0.02 -0.00 -0.00 10 1 -0.01 -0.07 -0.02 0.01 0.02 0.02 -0.00 -0.01 -0.01 11 8 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 12 1 0.01 -0.02 -0.01 -0.01 -0.01 -0.07 -0.00 0.00 -0.01 13 1 -0.01 -0.01 -0.00 0.03 0.01 0.03 -0.03 -0.01 -0.03 14 8 -0.02 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 15 6 0.02 -0.01 -0.03 0.01 0.02 0.01 -0.01 -0.00 0.00 16 1 0.33 0.23 -0.34 -0.04 -0.00 0.04 -0.02 -0.02 0.02 17 1 -0.03 0.16 0.40 0.02 -0.01 -0.04 -0.02 -0.01 -0.02 18 1 -0.18 -0.39 -0.19 0.03 0.07 0.03 0.00 0.00 0.02 19 6 -0.02 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.01 0.01 20 1 0.22 -0.05 -0.16 -0.01 0.01 0.01 -0.05 0.01 0.04 21 1 -0.03 -0.03 0.25 -0.01 0.00 0.01 0.00 0.01 -0.03 22 1 -0.25 0.01 -0.18 -0.01 0.02 0.01 0.05 0.02 0.05 23 8 -0.01 0.02 -0.01 -0.18 0.02 -0.18 -0.07 -0.00 -0.08 24 1 0.00 -0.00 -0.02 -0.44 0.10 -0.27 0.26 -0.19 -0.00 25 1 -0.03 0.04 -0.01 -0.02 0.08 -0.36 -0.27 0.05 0.10 26 8 0.01 0.05 0.02 0.23 -0.06 0.20 0.00 -0.02 0.06 27 1 0.06 0.07 0.03 -0.59 -0.20 -0.02 0.82 -0.04 0.32 28 1 -0.01 0.05 0.04 0.10 -0.05 -0.01 0.00 -0.02 0.07 16 17 18 A A A Frequencies -- 270.7985 287.2403 297.6248 Red. masses -- 1.3841 1.1391 1.0886 Frc consts -- 0.0598 0.0554 0.0568 IR Inten -- 13.6357 106.4104 82.0578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.03 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.07 0.01 -0.20 5 1 0.00 -0.00 -0.01 0.03 0.01 -0.01 -0.19 -0.04 0.07 6 1 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 0.16 0.04 0.17 7 6 0.05 0.04 0.07 -0.04 0.00 -0.01 -0.01 0.02 -0.00 8 1 0.19 -0.10 0.05 0.06 -0.20 0.01 -0.20 0.32 -0.02 9 1 -0.12 0.05 -0.01 -0.23 0.02 -0.16 0.23 -0.01 0.22 10 1 0.10 0.19 0.18 0.03 0.18 0.08 -0.10 -0.23 -0.20 11 8 -0.01 0.00 -0.07 0.00 0.01 0.03 -0.00 -0.01 -0.02 12 1 0.01 0.00 -0.06 0.02 -0.03 -0.13 0.01 -0.03 -0.09 13 1 -0.02 -0.01 -0.01 -0.06 -0.02 -0.06 0.41 0.12 0.39 14 8 -0.05 -0.02 0.04 0.01 -0.02 0.01 -0.00 0.01 -0.01 15 6 0.01 -0.03 -0.09 0.01 0.00 0.02 -0.02 -0.02 -0.01 16 1 0.21 0.02 -0.23 -0.02 0.00 0.04 -0.02 -0.05 0.02 17 1 0.01 0.02 0.05 0.03 -0.01 -0.00 -0.03 -0.03 -0.04 18 1 -0.14 -0.16 -0.23 0.03 0.04 0.03 -0.01 -0.00 -0.00 19 6 0.01 0.00 0.05 -0.00 -0.01 -0.02 0.03 -0.01 0.04 20 1 -0.37 0.02 0.27 0.13 -0.01 -0.10 -0.02 -0.04 0.08 21 1 0.03 0.02 -0.35 -0.00 0.00 0.11 0.04 0.01 0.00 22 1 0.38 -0.03 0.30 -0.12 -0.01 -0.11 0.08 0.01 0.09 23 8 0.01 -0.02 -0.01 0.04 -0.05 -0.04 0.01 -0.01 -0.01 24 1 -0.10 0.17 0.02 -0.31 0.73 0.11 -0.12 0.33 0.06 25 1 0.02 0.00 -0.02 0.00 0.03 -0.02 -0.00 0.00 -0.00 26 8 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.00 0.00 27 1 0.03 0.05 -0.00 0.26 0.02 0.10 0.08 -0.01 0.03 28 1 -0.03 0.01 0.04 -0.02 0.01 0.02 0.01 -0.00 -0.00 19 20 21 A A A Frequencies -- 299.4884 324.1184 376.3022 Red. masses -- 1.0890 1.7422 2.2552 Frc consts -- 0.0576 0.1078 0.1882 IR Inten -- 91.3218 7.6162 6.5307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.06 0.04 2 8 -0.03 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 4 1 0.07 0.01 -0.21 -0.01 -0.00 0.01 0.02 0.00 -0.02 5 1 -0.21 -0.05 0.07 0.00 -0.00 -0.00 -0.01 0.00 0.01 6 1 0.17 0.04 0.18 -0.01 -0.01 -0.01 0.02 0.01 0.02 7 6 0.01 -0.01 0.01 0.01 0.09 0.03 -0.04 -0.13 -0.06 8 1 0.20 -0.32 0.02 0.11 0.01 0.01 -0.17 -0.28 0.05 9 1 -0.25 0.01 -0.22 -0.16 0.10 0.02 0.05 -0.13 -0.29 10 1 0.10 0.25 0.21 0.07 0.24 0.10 -0.07 -0.20 -0.10 11 8 0.00 0.01 0.02 -0.03 -0.05 -0.08 0.02 0.12 0.00 12 1 -0.00 0.02 0.06 -0.06 -0.05 -0.07 0.06 0.12 0.01 13 1 0.43 0.12 0.41 0.00 -0.00 0.00 0.01 0.00 0.01 14 8 0.00 -0.01 0.01 0.02 0.03 -0.00 -0.09 -0.01 0.09 15 6 0.02 0.02 0.01 -0.00 -0.09 -0.10 -0.05 -0.05 -0.07 16 1 0.02 0.05 -0.02 -0.03 -0.28 0.04 0.05 -0.13 -0.06 17 1 0.04 0.02 0.03 -0.02 -0.17 -0.32 -0.01 -0.08 -0.13 18 1 0.01 0.01 0.00 0.02 0.06 -0.09 -0.13 0.01 -0.17 19 6 -0.03 0.00 -0.04 0.01 0.03 0.15 0.17 0.05 0.01 20 1 0.02 0.04 -0.08 0.31 -0.13 0.02 0.37 -0.05 -0.08 21 1 -0.04 -0.01 -0.01 -0.02 0.00 0.56 0.28 0.23 0.11 22 1 -0.08 -0.01 -0.08 -0.29 0.20 0.00 0.13 -0.11 -0.08 23 8 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.00 0.01 24 1 0.10 -0.21 -0.03 0.11 -0.06 0.02 -0.10 -0.16 -0.09 25 1 -0.02 0.00 0.01 -0.03 -0.05 0.04 0.10 0.01 -0.10 26 8 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.01 27 1 -0.01 -0.02 0.00 -0.05 -0.02 -0.02 0.05 0.24 -0.06 28 1 0.02 0.00 -0.02 0.05 -0.01 -0.00 -0.13 -0.01 0.21 22 23 24 A A A Frequencies -- 394.7051 404.2728 442.4830 Red. masses -- 2.0092 1.3599 1.1162 Frc consts -- 0.1844 0.1309 0.1288 IR Inten -- 23.3759 19.3208 71.4457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 0.00 -0.00 0.00 0.01 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.00 0.02 -0.01 -0.00 0.02 0.01 0.00 -0.02 5 1 0.01 0.00 -0.01 0.02 0.01 -0.00 -0.01 -0.00 0.01 6 1 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 7 6 0.09 -0.10 0.11 -0.06 0.01 -0.04 0.01 -0.01 -0.00 8 1 0.19 -0.09 0.06 -0.14 -0.01 0.01 0.01 -0.02 -0.00 9 1 0.26 -0.11 0.07 -0.10 0.02 -0.07 0.03 -0.01 -0.01 10 1 0.02 -0.24 0.25 -0.04 0.05 -0.12 -0.00 -0.03 0.02 11 8 -0.07 -0.03 0.09 0.03 0.05 -0.04 -0.02 -0.03 0.01 12 1 -0.11 -0.05 -0.02 0.07 0.02 -0.18 -0.06 -0.07 -0.14 13 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 14 8 0.01 0.12 -0.03 -0.03 -0.06 0.05 0.03 0.03 -0.01 15 6 -0.04 0.00 -0.10 0.02 -0.01 0.04 0.01 0.01 0.00 16 1 0.03 -0.10 -0.06 0.02 0.03 0.01 0.01 -0.01 0.01 17 1 -0.12 -0.00 -0.18 0.08 -0.01 0.07 -0.02 0.01 0.00 18 1 -0.06 -0.01 -0.12 -0.00 0.01 0.01 0.01 -0.01 0.01 19 6 0.04 0.01 -0.07 0.02 -0.00 0.01 -0.02 0.01 -0.02 20 1 0.11 0.11 -0.14 0.01 -0.04 0.03 -0.04 0.07 -0.02 21 1 0.06 0.06 -0.10 0.04 0.03 0.00 -0.04 -0.02 -0.05 22 1 -0.00 -0.15 -0.15 0.05 -0.01 0.03 -0.02 0.01 -0.03 23 8 -0.00 -0.00 -0.02 -0.03 -0.02 -0.02 -0.03 0.00 -0.02 24 1 0.19 0.24 0.17 0.47 0.15 0.28 0.29 0.18 0.20 25 1 -0.19 -0.06 0.18 -0.36 -0.14 0.34 -0.15 -0.31 0.17 26 8 0.01 0.01 -0.01 0.04 0.04 -0.02 0.03 -0.04 0.00 27 1 -0.10 -0.37 0.07 -0.27 -0.29 -0.01 -0.12 0.57 -0.24 28 1 0.19 -0.01 -0.29 0.22 0.03 -0.25 -0.18 -0.02 0.47 25 26 27 A A A Frequencies -- 488.3490 523.4026 538.4289 Red. masses -- 3.0951 3.5779 3.0006 Frc consts -- 0.4349 0.5775 0.5125 IR Inten -- 8.9398 3.8377 9.2257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.12 0.18 0.01 -0.00 0.03 -0.11 0.10 2 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 6 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.08 0.05 0.01 0.10 0.05 -0.16 -0.11 0.02 0.11 8 1 0.36 0.15 -0.15 -0.08 -0.03 -0.05 -0.20 0.08 0.13 9 1 0.05 0.05 0.19 0.04 0.05 -0.26 -0.36 0.04 0.25 10 1 0.08 0.09 0.22 0.13 0.08 -0.35 -0.01 0.23 -0.10 11 8 0.02 0.15 0.17 0.14 -0.13 0.17 0.17 0.08 -0.03 12 1 0.13 0.11 0.03 0.01 -0.12 0.20 0.35 0.06 -0.05 13 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.06 -0.11 -0.17 -0.16 0.02 0.06 0.01 0.15 -0.02 15 6 -0.09 0.03 -0.05 -0.14 0.04 -0.08 -0.08 0.04 -0.07 16 1 -0.23 0.13 -0.06 -0.00 -0.03 -0.10 0.01 -0.09 -0.02 17 1 -0.01 0.04 0.02 -0.12 0.01 -0.12 -0.20 0.04 -0.17 18 1 0.01 0.05 0.05 -0.25 0.05 -0.20 -0.11 0.01 -0.10 19 6 0.05 -0.10 0.08 -0.05 0.04 0.02 -0.01 -0.19 -0.03 20 1 0.12 -0.44 0.15 -0.18 0.19 0.05 0.03 0.03 -0.13 21 1 0.15 0.08 0.23 -0.24 -0.29 0.05 -0.04 -0.24 -0.12 22 1 0.13 0.02 0.17 -0.17 0.31 0.03 -0.08 -0.39 -0.14 23 8 -0.01 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 24 1 0.12 0.03 0.07 0.04 0.09 0.04 0.02 -0.07 -0.01 25 1 -0.10 -0.01 0.09 -0.05 0.03 0.04 -0.03 0.06 0.01 26 8 0.02 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 27 1 -0.07 0.16 -0.08 -0.03 -0.07 0.01 -0.02 0.06 -0.04 28 1 -0.15 0.02 0.08 -0.05 0.00 -0.07 -0.09 -0.02 0.03 28 29 30 A A A Frequencies -- 684.1664 746.3825 752.6460 Red. masses -- 1.0802 1.6509 1.6225 Frc consts -- 0.2979 0.5419 0.5415 IR Inten -- 300.0698 44.6063 199.1708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.05 -0.01 -0.05 0.04 -0.00 0.04 2 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 5 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 7 6 -0.01 -0.01 0.01 0.06 0.03 -0.09 -0.06 -0.04 0.09 8 1 -0.03 -0.01 0.02 0.11 0.07 -0.13 -0.13 -0.05 0.13 9 1 -0.01 -0.01 0.01 0.07 0.03 -0.07 -0.10 -0.03 0.08 10 1 -0.01 -0.01 0.00 0.06 0.02 -0.06 -0.04 -0.01 0.03 11 8 -0.01 -0.02 -0.03 -0.04 0.03 -0.02 0.05 -0.02 -0.03 12 1 0.05 0.12 0.54 0.02 0.19 0.65 0.07 0.11 0.57 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 8 0.01 -0.00 -0.01 0.00 0.07 0.09 -0.01 -0.07 -0.09 15 6 0.01 -0.01 0.00 0.03 -0.00 0.03 -0.04 0.02 -0.03 16 1 -0.01 -0.01 0.01 0.14 -0.09 0.04 -0.15 0.12 -0.05 17 1 -0.01 -0.01 -0.00 0.00 -0.02 -0.03 0.01 0.04 0.04 18 1 0.02 -0.01 0.01 -0.03 0.00 -0.04 0.02 0.02 0.03 19 6 0.00 0.03 0.00 -0.03 -0.12 -0.00 0.02 0.11 0.01 20 1 0.02 0.03 -0.00 0.01 -0.23 0.00 0.02 0.15 -0.01 21 1 0.01 0.04 0.01 0.01 -0.05 0.02 0.01 0.10 -0.00 22 1 0.00 0.02 -0.00 0.00 -0.15 0.01 0.01 0.12 -0.00 23 8 0.01 -0.03 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.02 24 1 0.06 0.12 0.07 0.00 0.13 0.03 0.00 0.11 0.03 25 1 -0.31 0.59 0.16 0.01 -0.16 -0.00 0.08 -0.31 -0.03 26 8 0.02 -0.02 -0.01 -0.02 -0.01 -0.00 -0.02 -0.00 -0.00 27 1 -0.11 0.08 -0.08 0.00 0.05 -0.01 0.02 0.03 0.00 28 1 -0.39 0.01 -0.06 0.49 -0.04 0.20 0.55 -0.03 0.20 31 32 33 A A A Frequencies -- 886.5932 913.8823 939.4366 Red. masses -- 2.6926 1.0618 1.4807 Frc consts -- 1.2470 0.5225 0.7699 IR Inten -- 122.5494 78.0079 1.9667 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.21 0.00 0.00 0.02 0.06 0.08 -0.03 2 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 7 6 0.13 0.05 -0.05 0.01 0.00 -0.02 -0.04 0.06 0.09 8 1 -0.19 -0.06 0.13 0.02 0.00 -0.02 -0.21 -0.28 0.28 9 1 0.06 0.06 -0.26 0.01 0.00 -0.00 0.22 0.04 -0.34 10 1 0.17 0.09 -0.35 0.01 0.01 -0.02 -0.17 -0.25 0.11 11 8 -0.15 0.07 -0.03 -0.02 -0.00 0.01 -0.02 0.02 -0.01 12 1 -0.13 0.10 0.07 0.03 -0.08 -0.32 -0.06 0.03 -0.00 13 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 8 0.01 -0.07 -0.10 0.00 -0.01 -0.01 0.01 -0.00 -0.01 15 6 -0.01 -0.01 -0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.01 16 1 -0.20 0.15 -0.05 -0.04 0.04 -0.02 -0.02 0.01 -0.00 17 1 -0.00 0.03 0.06 0.02 0.01 0.02 -0.02 0.01 0.00 18 1 0.06 0.00 0.06 -0.00 0.02 0.01 0.02 -0.01 0.02 19 6 0.01 -0.09 0.09 0.01 -0.00 0.01 0.05 -0.10 -0.07 20 1 0.05 0.35 -0.08 -0.00 0.09 -0.01 -0.17 -0.29 0.11 21 1 -0.06 -0.24 -0.12 -0.02 -0.05 -0.03 -0.12 -0.39 0.16 22 1 -0.11 -0.41 -0.11 -0.02 -0.05 -0.02 0.00 0.39 0.07 23 8 -0.00 -0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 24 1 0.02 0.02 0.02 -0.06 -0.08 -0.05 -0.00 -0.00 -0.00 25 1 0.05 -0.17 -0.02 -0.20 0.59 0.08 -0.02 0.05 0.01 26 8 0.00 0.01 0.00 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 27 1 0.02 -0.04 0.02 -0.06 0.13 -0.08 -0.01 0.01 -0.01 28 1 -0.15 0.03 -0.07 0.59 -0.06 0.28 0.04 -0.00 0.02 34 35 36 A A A Frequencies -- 1014.5549 1027.0743 1058.2757 Red. masses -- 1.6598 1.4113 2.4031 Frc consts -- 1.0066 0.8772 1.5857 IR Inten -- 58.3800 5.2003 175.3493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.04 -0.04 0.04 0.02 0.00 -0.00 -0.00 2 8 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.08 0.22 0.02 3 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.12 -0.19 -0.06 4 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.15 0.03 0.19 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.19 0.04 0.14 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.17 -0.65 0.02 7 6 0.04 0.08 0.02 -0.10 0.07 -0.06 0.00 -0.00 0.00 8 1 -0.16 -0.16 0.18 0.36 -0.03 -0.23 -0.01 0.00 0.00 9 1 0.19 0.07 -0.35 0.37 0.03 -0.12 -0.02 -0.00 0.01 10 1 -0.04 -0.11 -0.07 -0.27 -0.23 0.48 0.01 0.01 -0.01 11 8 0.09 -0.07 -0.00 0.06 -0.02 -0.02 -0.00 0.00 0.00 12 1 -0.06 -0.07 -0.04 0.08 -0.01 0.06 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.55 0.16 14 8 0.04 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 15 6 -0.03 0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.00 16 1 -0.09 0.05 -0.02 -0.04 0.05 -0.03 0.00 -0.00 0.00 17 1 -0.01 0.02 0.02 0.03 0.00 0.03 -0.00 0.00 -0.01 18 1 0.02 0.01 0.03 0.03 -0.00 0.03 0.00 -0.01 0.00 19 6 -0.14 -0.01 -0.00 0.03 -0.03 0.07 -0.00 0.00 -0.00 20 1 0.14 -0.38 -0.04 0.02 0.35 -0.05 -0.00 -0.01 0.00 21 1 0.18 0.53 0.01 -0.06 -0.20 -0.11 0.00 0.01 0.00 22 1 0.14 -0.40 0.06 -0.12 -0.22 -0.09 0.00 0.01 0.00 23 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 25 1 -0.01 0.04 0.01 0.01 -0.04 -0.01 0.00 -0.00 -0.00 26 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 28 1 0.01 0.00 0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.01 37 38 39 A A A Frequencies -- 1098.5114 1112.2535 1181.8404 Red. masses -- 1.5693 7.5938 1.9958 Frc consts -- 1.1158 5.5350 1.6424 IR Inten -- 2.1559 167.8185 127.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.11 0.10 0.19 2 8 0.03 -0.11 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.18 -0.04 -0.00 0.02 -0.01 -0.01 -0.00 -0.01 4 1 -0.22 0.29 0.22 -0.03 0.03 0.03 0.03 -0.06 0.02 5 1 -0.30 0.32 0.14 -0.03 0.04 0.01 -0.00 0.06 0.01 6 1 0.07 -0.42 0.07 0.01 -0.05 0.01 0.02 0.02 0.02 7 6 -0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.07 -0.06 -0.08 8 1 -0.00 0.00 0.00 0.13 0.07 -0.13 0.31 0.19 -0.33 9 1 0.01 0.00 -0.00 -0.01 -0.02 0.08 0.02 -0.06 0.32 10 1 -0.00 -0.00 0.01 -0.00 0.02 0.05 0.00 0.14 0.22 11 8 0.00 -0.00 0.00 -0.07 0.03 -0.04 -0.00 -0.00 -0.02 12 1 -0.00 -0.00 -0.00 -0.06 0.05 0.04 -0.16 0.01 -0.00 13 1 0.09 -0.60 0.09 0.01 -0.06 0.01 0.00 0.00 -0.00 14 8 -0.01 0.00 -0.00 0.41 -0.19 0.23 -0.01 -0.00 0.01 15 6 0.01 -0.01 0.00 -0.41 0.22 -0.13 0.01 -0.01 -0.04 16 1 -0.01 0.00 0.00 -0.04 0.06 -0.15 -0.20 0.08 -0.02 17 1 -0.00 0.00 0.01 -0.01 0.09 -0.11 -0.15 0.08 0.04 18 1 0.02 -0.01 0.01 -0.43 0.29 -0.19 0.11 -0.06 0.07 19 6 -0.00 -0.00 0.00 0.04 0.00 -0.02 -0.04 -0.02 -0.11 20 1 0.00 -0.00 -0.00 -0.06 0.03 0.03 -0.06 -0.48 0.06 21 1 0.00 0.00 -0.00 -0.03 -0.10 0.04 0.01 0.07 0.22 22 1 -0.00 -0.01 -0.00 -0.01 0.18 0.00 0.19 0.15 0.12 23 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 25 1 -0.00 0.00 0.00 0.02 -0.07 -0.01 -0.01 0.01 0.00 26 8 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 -0.07 0.02 -0.00 -0.02 0.00 28 1 0.00 -0.00 0.00 -0.14 0.02 -0.04 0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1187.2889 1190.8703 1197.6554 Red. masses -- 1.2696 1.3710 1.9103 Frc consts -- 1.0544 1.1456 1.6144 IR Inten -- 2.4257 6.0069 156.7441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.04 0.08 -0.03 0.04 0.17 -0.15 2 8 0.04 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.03 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.31 -0.60 0.13 -0.00 -0.00 0.00 0.01 -0.02 0.00 5 1 -0.03 0.64 0.12 -0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.19 0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 -0.01 -0.03 0.01 -0.01 -0.07 0.04 8 1 -0.02 -0.02 0.02 0.00 0.04 -0.02 -0.15 0.08 0.06 9 1 0.00 0.00 -0.02 -0.09 -0.03 0.13 -0.27 -0.05 0.23 10 1 -0.00 -0.01 -0.01 0.01 0.04 0.03 0.04 0.06 0.02 11 8 -0.00 0.00 0.00 0.02 -0.00 0.00 0.04 -0.00 0.01 12 1 0.02 -0.00 -0.00 -0.24 0.02 0.01 -0.57 0.06 0.03 13 1 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 14 8 0.00 0.00 -0.00 0.01 0.04 -0.03 -0.01 -0.04 0.05 15 6 -0.00 0.00 0.00 -0.06 -0.09 0.06 0.02 0.03 -0.06 16 1 0.02 -0.01 0.00 0.05 0.23 -0.22 -0.16 -0.02 0.06 17 1 0.01 -0.01 -0.00 0.64 -0.25 0.14 -0.26 0.14 0.02 18 1 -0.01 0.01 -0.01 -0.25 0.41 -0.20 0.24 -0.21 0.19 19 6 0.00 0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.06 0.07 20 1 0.00 0.03 -0.00 0.02 -0.04 -0.01 0.07 0.08 -0.04 21 1 0.00 -0.00 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 -0.14 22 1 -0.01 -0.00 -0.01 -0.00 -0.11 -0.01 -0.09 -0.32 -0.08 23 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 25 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.04 0.02 26 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1219.0792 1287.7017 1376.8398 Red. masses -- 1.5642 3.0987 1.2831 Frc consts -- 1.3697 3.0274 1.4331 IR Inten -- 46.3764 182.5250 34.8964 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 -0.01 0.29 -0.16 -0.12 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.06 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.08 0.02 -0.09 4 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.10 0.08 0.24 5 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.25 0.06 0.07 6 1 0.00 -0.00 0.00 0.00 0.01 0.01 0.15 -0.39 -0.02 7 6 -0.04 0.01 0.01 -0.07 0.06 0.01 0.00 0.00 -0.00 8 1 0.06 -0.05 -0.01 0.04 -0.24 0.07 0.00 -0.01 0.00 9 1 0.05 -0.01 0.07 0.14 0.02 0.06 -0.01 0.00 0.01 10 1 -0.07 -0.05 0.13 -0.19 -0.20 0.22 -0.01 -0.01 0.00 11 8 -0.03 0.01 -0.00 -0.11 0.04 0.01 -0.00 0.00 -0.00 12 1 -0.13 0.02 -0.01 0.20 0.00 -0.01 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.13 0.79 -0.11 14 8 -0.01 -0.06 -0.06 -0.01 0.06 0.08 -0.00 0.00 0.00 15 6 0.01 0.09 0.10 -0.01 -0.06 -0.08 0.00 0.00 -0.00 16 1 0.55 -0.34 0.16 -0.30 0.18 -0.12 -0.01 0.00 0.00 17 1 -0.17 -0.04 -0.37 0.07 0.04 0.23 0.02 -0.01 -0.00 18 1 -0.37 -0.04 -0.27 0.23 0.05 0.17 0.00 -0.02 0.00 19 6 -0.05 0.00 0.02 -0.10 0.03 0.04 -0.00 0.00 -0.00 20 1 0.10 -0.06 -0.04 0.26 -0.00 -0.15 0.00 -0.00 -0.00 21 1 0.03 0.12 -0.04 0.09 0.33 -0.13 -0.00 -0.00 0.00 22 1 0.05 -0.17 0.02 0.12 -0.20 0.09 0.00 -0.00 0.00 23 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 25 1 -0.01 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 26 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 46 47 48 A A A Frequencies -- 1404.2218 1424.6521 1456.1003 Red. masses -- 1.2185 1.2842 1.2647 Frc consts -- 1.4156 1.5357 1.5799 IR Inten -- 33.1475 45.3973 65.1148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.03 -0.02 0.03 0.01 0.11 -0.03 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 5 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 6 1 -0.00 -0.01 -0.00 0.00 0.02 0.01 0.01 0.00 0.01 7 6 -0.03 -0.01 0.03 0.07 0.05 -0.11 0.01 -0.06 -0.01 8 1 0.16 0.08 -0.08 -0.40 -0.31 0.23 -0.31 0.33 0.02 9 1 0.08 -0.01 -0.16 -0.22 0.06 0.48 0.02 -0.04 -0.13 10 1 0.02 0.04 -0.16 -0.10 -0.22 0.45 0.10 0.24 0.33 11 8 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.04 -0.03 0.01 12 1 -0.32 0.04 0.01 -0.11 0.01 0.00 0.65 -0.09 -0.02 13 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 15 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 0.00 16 1 -0.00 -0.04 0.03 0.09 -0.04 -0.02 0.11 0.02 -0.06 17 1 0.00 0.02 0.04 0.05 -0.01 -0.00 0.05 -0.04 -0.07 18 1 0.00 0.01 -0.00 0.05 -0.01 0.06 0.06 -0.04 0.09 19 6 -0.02 -0.13 0.00 0.00 -0.04 -0.01 -0.03 -0.06 0.01 20 1 0.02 0.47 -0.20 -0.07 0.17 -0.03 0.15 0.09 -0.14 21 1 0.27 0.41 0.00 0.10 0.14 0.07 0.05 0.07 -0.10 22 1 -0.01 0.48 0.20 -0.01 0.16 0.04 0.05 0.15 0.13 23 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 24 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.01 25 1 -0.02 0.02 0.01 -0.00 -0.01 0.01 0.03 -0.02 -0.03 26 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.03 0.01 28 1 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1476.7804 1485.1781 1486.2252 Red. masses -- 1.0640 1.1041 1.1025 Frc consts -- 1.3672 1.4349 1.4348 IR Inten -- 3.3724 5.4037 5.2452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 2 8 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 3 6 0.00 0.01 0.01 0.04 -0.06 -0.00 0.03 -0.06 -0.01 4 1 0.07 -0.06 -0.02 -0.17 0.17 0.03 -0.21 0.21 0.04 5 1 -0.06 -0.03 0.01 -0.30 0.28 0.25 -0.13 0.25 0.16 6 1 -0.06 -0.04 -0.06 -0.17 0.42 -0.23 -0.04 0.35 -0.08 7 6 0.03 0.00 0.01 0.02 0.01 0.00 -0.02 -0.01 0.01 8 1 0.01 0.26 -0.07 0.03 0.09 -0.03 -0.03 0.01 0.01 9 1 -0.29 0.03 -0.24 -0.22 0.03 -0.08 0.17 -0.02 -0.02 10 1 -0.09 -0.23 0.08 -0.07 -0.20 0.03 0.06 0.17 0.00 11 8 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 12 1 -0.09 0.01 0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 13 1 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 14 8 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 15 6 -0.03 0.01 -0.02 0.02 -0.02 0.03 -0.04 0.01 -0.03 16 1 0.15 -0.21 0.07 -0.04 0.26 -0.16 0.29 -0.26 0.03 17 1 0.16 0.02 0.16 -0.26 -0.02 -0.20 0.12 0.05 0.22 18 1 0.11 -0.02 0.12 -0.04 0.12 -0.05 0.20 0.10 0.21 19 6 -0.02 0.02 -0.03 -0.01 0.00 0.01 0.02 -0.00 -0.01 20 1 0.08 0.19 -0.14 0.20 -0.04 -0.10 -0.33 0.04 0.18 21 1 -0.15 -0.19 0.38 -0.05 -0.08 -0.14 0.09 0.15 0.21 22 1 0.42 -0.18 0.22 0.06 0.11 0.09 -0.14 -0.16 -0.17 23 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 28 1 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1491.8016 1498.8380 1501.1980 Red. masses -- 1.0848 1.1142 1.0500 Frc consts -- 1.4224 1.4748 1.3942 IR Inten -- 9.5631 3.7035 10.1264 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 -0.03 -0.04 0.03 -0.01 -0.01 -0.00 2 8 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 3 6 -0.00 0.04 0.01 -0.00 -0.02 0.00 -0.03 -0.01 -0.04 4 1 0.18 -0.18 -0.03 -0.09 0.13 -0.08 -0.27 0.12 0.36 5 1 -0.06 -0.16 -0.03 0.09 0.14 0.02 0.25 -0.17 -0.19 6 1 -0.08 -0.19 -0.07 0.03 0.04 0.03 0.41 0.19 0.42 7 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 -0.02 0.26 -0.07 -0.07 -0.05 0.03 -0.01 0.02 -0.00 9 1 -0.17 0.02 -0.25 0.22 -0.02 0.02 0.01 -0.00 -0.04 10 1 -0.05 -0.13 0.13 0.07 0.18 0.03 0.01 0.01 -0.01 11 8 0.00 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 12 1 -0.16 0.02 -0.00 -0.25 0.04 0.01 -0.08 0.01 0.00 13 1 0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.02 -0.00 14 8 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 15 6 -0.04 -0.01 0.00 -0.04 0.03 -0.02 -0.00 -0.03 0.01 16 1 0.33 0.10 -0.24 0.15 -0.16 0.04 0.19 0.12 -0.18 17 1 -0.06 -0.05 -0.15 0.32 -0.06 0.03 -0.23 0.02 -0.08 18 1 0.26 0.11 0.28 0.15 -0.24 0.21 0.12 0.24 0.10 19 6 0.02 0.01 0.01 -0.01 0.03 0.02 -0.00 0.01 -0.01 20 1 -0.10 -0.19 0.14 0.39 -0.20 -0.15 0.05 0.04 -0.05 21 1 0.08 0.12 -0.23 -0.13 -0.22 -0.38 -0.05 -0.07 0.06 22 1 -0.29 0.07 -0.18 0.06 0.20 0.11 0.11 -0.02 0.06 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 26 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 28 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 55 56 57 A A A Frequencies -- 1508.3429 1511.5963 1518.2597 Red. masses -- 1.0507 1.0609 1.0646 Frc consts -- 1.4085 1.4282 1.4459 IR Inten -- 15.0133 7.7397 13.8294 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.01 -0.04 -0.00 -0.00 0.05 0.01 2 8 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 3 6 -0.00 -0.01 -0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.02 4 1 -0.15 0.06 0.22 -0.11 0.28 -0.36 -0.05 0.20 -0.34 5 1 0.03 -0.07 -0.04 0.37 0.35 -0.03 0.32 0.28 -0.03 6 1 0.16 0.20 0.15 0.08 -0.17 0.10 0.04 -0.22 0.06 7 6 0.03 -0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.01 8 1 -0.06 0.28 -0.06 -0.11 0.18 -0.01 0.16 -0.06 -0.04 9 1 -0.26 0.02 -0.22 -0.02 -0.00 -0.16 -0.25 0.03 0.07 10 1 -0.08 -0.20 0.19 -0.00 0.02 0.16 -0.08 -0.24 -0.15 11 8 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 12 1 -0.04 0.00 -0.01 -0.13 0.02 0.00 0.18 -0.03 -0.01 13 1 0.00 -0.02 0.00 -0.01 0.07 -0.01 -0.01 0.07 -0.01 14 8 0.00 0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 15 6 0.02 0.02 -0.02 0.01 0.01 0.02 -0.00 -0.02 -0.02 16 1 -0.26 -0.21 0.27 -0.13 0.23 -0.09 0.15 -0.18 0.05 17 1 0.19 0.05 0.22 0.06 -0.13 -0.30 -0.16 0.15 0.29 18 1 -0.21 -0.16 -0.21 -0.05 -0.25 -0.01 0.04 0.35 -0.00 19 6 0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 20 1 -0.04 -0.15 0.09 -0.17 0.07 0.07 0.09 -0.08 -0.03 21 1 0.06 0.09 -0.21 0.03 0.07 0.20 0.01 -0.00 -0.18 22 1 -0.22 0.08 -0.12 0.01 -0.11 -0.05 -0.07 0.10 0.00 23 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 25 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 26 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.00 0.02 -0.01 0.00 0.03 -0.01 -0.00 -0.02 0.01 28 1 -0.00 0.00 -0.02 0.02 -0.00 -0.02 -0.01 0.00 0.02 58 59 60 A A A Frequencies -- 1522.5931 1639.3793 1658.2491 Red. masses -- 1.0997 1.0765 1.0714 Frc consts -- 1.5021 1.7046 1.7358 IR Inten -- 9.8485 119.7039 33.6112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.07 -0.03 -0.11 -0.01 0.00 0.01 -0.01 0.01 0.01 5 1 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 6 1 -0.07 -0.11 -0.07 0.01 0.00 0.01 0.01 0.01 0.01 7 6 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.31 0.18 0.07 -0.00 0.01 -0.00 -0.01 0.02 -0.00 9 1 0.25 -0.03 -0.15 0.01 -0.00 -0.01 0.00 -0.00 -0.03 10 1 0.10 0.29 0.34 0.00 0.01 0.00 0.00 0.00 0.01 11 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.25 0.04 0.00 0.03 0.00 0.01 -0.06 0.00 -0.01 13 1 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.04 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.07 -0.06 0.07 -0.01 0.01 -0.00 -0.02 0.02 -0.00 17 1 -0.32 0.17 0.26 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 1 -0.13 0.41 -0.21 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 19 6 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.05 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.05 -0.06 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 0.04 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 0.05 0.03 -0.01 -0.02 -0.01 0.01 24 1 -0.01 0.00 -0.00 -0.47 -0.15 -0.29 0.23 0.07 0.14 25 1 -0.02 0.01 0.01 -0.42 -0.27 0.48 0.19 0.16 -0.23 26 8 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.01 0.03 -0.05 27 1 0.00 0.03 -0.01 -0.05 -0.26 0.06 -0.07 -0.53 0.14 28 1 0.02 -0.01 -0.02 -0.12 0.01 0.32 -0.17 0.02 0.67 61 62 63 A A A Frequencies -- 3028.1681 3040.7543 3064.7453 Red. masses -- 1.0334 1.0315 1.0358 Frc consts -- 5.5834 5.6194 5.7323 IR Inten -- 69.4974 59.8835 14.5038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.05 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.50 -0.41 -0.20 -0.01 -0.01 -0.00 0.02 0.02 0.01 5 1 0.25 -0.19 0.57 0.01 -0.00 0.01 -0.00 0.00 -0.00 6 1 0.26 0.00 -0.25 0.01 -0.00 -0.01 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.04 8 1 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.22 -0.16 -0.46 9 1 0.00 0.01 0.00 0.00 0.04 0.00 0.04 0.60 0.01 10 1 0.01 -0.01 0.00 0.05 -0.02 0.00 0.45 -0.20 0.05 11 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 0.03 -0.03 0.01 0.00 0.00 -0.00 16 1 0.00 0.00 0.01 -0.14 -0.24 -0.32 0.01 0.02 0.02 17 1 -0.00 -0.01 0.01 0.17 0.58 -0.22 -0.02 -0.06 0.02 18 1 0.01 -0.00 -0.01 -0.45 0.04 0.44 0.00 0.00 -0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 20 1 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.09 0.05 0.15 21 1 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.15 0.08 -0.00 22 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.11 0.05 -0.17 23 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 26 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3070.9971 3091.1163 3115.3776 Red. masses -- 1.0363 1.1059 1.1059 Frc consts -- 5.7584 6.2257 6.3240 IR Inten -- 10.5430 67.3005 32.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.07 0.00 -0.00 -0.00 4 1 0.01 0.00 0.00 0.52 0.43 0.18 -0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 0.26 -0.22 0.63 0.00 -0.00 0.00 6 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.00 0.00 7 6 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 -0.07 -0.05 -0.15 0.01 0.01 0.02 -0.01 -0.01 -0.03 9 1 0.02 0.21 0.00 0.00 -0.00 0.00 0.00 0.05 0.00 10 1 0.15 -0.07 0.02 -0.01 0.00 -0.00 -0.03 0.01 -0.00 11 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.05 0.05 16 1 0.01 0.02 0.03 0.00 0.00 0.00 0.01 0.03 0.07 17 1 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.18 0.65 -0.23 18 1 0.03 -0.00 -0.03 0.00 0.00 -0.00 0.48 -0.06 -0.48 19 6 0.01 0.05 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 20 1 -0.25 -0.13 -0.43 -0.00 -0.00 -0.00 0.02 0.01 0.03 21 1 0.44 -0.24 0.01 0.00 -0.00 0.00 0.02 -0.01 0.00 22 1 -0.34 -0.15 0.49 -0.00 -0.00 0.00 0.02 0.01 -0.03 23 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 67 68 69 A A A Frequencies -- 3142.4073 3143.9277 3146.9984 Red. masses -- 1.1037 1.1013 1.1027 Frc consts -- 6.4213 6.4136 6.4340 IR Inten -- 23.9762 29.6980 30.5660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.01 0.00 -0.01 -0.06 -0.02 0.06 0.01 0.00 -0.01 4 1 -0.03 -0.03 -0.02 0.17 0.14 0.08 -0.03 -0.02 -0.01 5 1 0.02 -0.01 0.04 -0.10 0.06 -0.20 0.01 -0.01 0.02 6 1 -0.13 0.00 0.12 0.66 -0.01 -0.63 -0.09 0.00 0.09 7 6 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.08 -0.04 8 1 -0.02 -0.01 -0.03 0.04 0.03 0.09 0.24 0.16 0.51 9 1 -0.01 -0.13 -0.00 0.01 0.07 -0.00 0.06 0.72 0.00 10 1 0.09 -0.04 0.01 0.01 -0.01 0.00 -0.25 0.09 -0.03 11 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.06 -0.07 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 16 1 0.29 0.49 0.66 0.06 0.10 0.14 0.03 0.06 0.07 17 1 0.06 0.20 -0.09 0.01 0.04 -0.02 0.00 0.02 -0.01 18 1 -0.24 0.01 0.23 -0.05 0.00 0.04 -0.05 0.00 0.05 19 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 20 1 0.02 0.01 0.03 -0.00 -0.00 -0.01 -0.04 -0.02 -0.07 21 1 0.06 -0.03 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 22 1 0.02 0.01 -0.03 0.01 0.01 -0.02 0.05 0.03 -0.08 23 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3153.5669 3154.3782 3160.4671 Red. masses -- 1.1030 1.1029 1.1025 Frc consts -- 6.4627 6.4658 6.4884 IR Inten -- 14.3509 18.3722 32.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.00 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.01 7 6 0.05 -0.02 0.02 -0.05 0.01 -0.03 -0.03 0.01 -0.02 8 1 -0.11 -0.09 -0.24 0.17 0.13 0.38 0.09 0.07 0.21 9 1 0.02 0.17 0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.00 10 1 -0.48 0.20 -0.04 0.48 -0.21 0.04 0.28 -0.12 0.02 11 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 16 1 0.02 0.03 0.04 -0.00 -0.00 -0.00 -0.03 -0.05 -0.07 17 1 0.00 -0.00 -0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 18 1 -0.04 0.00 0.04 0.03 -0.00 -0.03 0.02 -0.00 -0.02 19 6 0.00 -0.00 -0.07 0.05 -0.01 -0.05 -0.08 0.01 -0.03 20 1 0.29 0.16 0.49 0.11 0.05 0.17 0.26 0.15 0.46 21 1 -0.03 0.01 -0.01 -0.39 0.22 -0.02 0.62 -0.35 0.02 22 1 -0.29 -0.13 0.40 -0.29 -0.14 0.42 0.05 0.03 -0.10 23 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 3497.6226 3554.7519 3597.3583 Red. masses -- 1.0641 1.0639 1.0667 Frc consts -- 7.6698 7.9206 8.1330 IR Inten -- 465.4074 1385.8992 890.4022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 8 0.00 0.02 -0.00 -0.00 -0.03 0.01 -0.00 -0.05 0.01 12 1 -0.02 -0.23 0.06 0.03 0.42 -0.10 0.07 0.84 -0.20 13 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 18 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 8 0.03 0.01 0.02 -0.03 -0.01 -0.03 0.02 0.01 0.02 24 1 -0.02 -0.02 0.06 0.02 0.03 -0.08 -0.00 -0.01 0.04 25 1 -0.38 -0.09 -0.40 0.44 0.10 0.47 -0.33 -0.08 -0.36 26 8 -0.01 -0.05 0.00 -0.00 -0.04 0.00 0.00 0.01 0.00 27 1 0.02 -0.04 -0.08 0.01 -0.03 -0.04 0.00 0.00 -0.00 28 1 0.04 0.78 0.01 0.03 0.60 0.01 -0.00 -0.09 -0.00 76 77 78 A A A Frequencies -- 3919.2038 3934.5413 3936.0527 Red. masses -- 1.0666 1.0673 1.0681 Frc consts -- 9.6531 9.7345 9.7492 IR Inten -- 68.3913 170.6131 51.1548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.04 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 13 1 -0.70 0.06 0.71 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 8 -0.00 -0.00 0.00 0.01 0.01 -0.04 -0.01 -0.01 0.04 24 1 0.00 0.00 -0.00 -0.27 -0.23 0.61 0.27 0.23 -0.61 25 1 0.00 -0.00 0.00 0.05 0.02 0.03 -0.07 -0.02 -0.05 26 8 0.00 -0.00 -0.00 0.01 -0.02 -0.04 0.01 -0.02 -0.04 27 1 -0.00 0.00 0.00 -0.20 0.22 0.64 -0.20 0.22 0.64 28 1 0.00 0.00 -0.00 0.01 0.07 -0.02 0.01 0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 158.11542 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1786.143412462.625803218.45659 X 0.99948 0.03233 -0.00109 Y -0.03234 0.99946 -0.00661 Z 0.00087 0.00664 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04849 0.03517 0.02691 Rotational constants (GHZ): 1.01041 0.73285 0.56075 Zero-point vibrational energy 644652.7 (Joules/Mol) 154.07568 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.54 60.69 86.26 90.35 104.44 (Kelvin) 119.53 150.72 169.90 196.62 224.68 260.86 271.95 305.38 327.52 355.14 389.62 413.27 428.22 430.90 466.33 541.41 567.89 581.66 636.63 702.63 753.06 774.68 984.36 1073.88 1082.89 1275.61 1314.87 1351.64 1459.72 1477.73 1522.62 1580.51 1600.28 1700.40 1708.24 1713.40 1723.16 1753.98 1852.72 1980.97 2020.36 2049.76 2095.00 2124.76 2136.84 2138.35 2146.37 2156.49 2159.89 2170.17 2174.85 2184.44 2190.67 2358.70 2385.85 4356.86 4374.97 4409.48 4418.48 4447.43 4482.33 4521.22 4523.41 4527.83 4537.28 4538.45 4547.21 5032.30 5114.50 5175.80 5638.86 5660.93 5663.10 Zero-point correction= 0.245535 (Hartree/Particle) Thermal correction to Energy= 0.263507 Thermal correction to Enthalpy= 0.264452 Thermal correction to Gibbs Free Energy= 0.199273 Sum of electronic and zero-point Energies= -577.355548 Sum of electronic and thermal Energies= -577.337575 Sum of electronic and thermal Enthalpies= -577.336631 Sum of electronic and thermal Free Energies= -577.401810 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.353 60.285 137.181 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.084 Rotational 0.889 2.981 31.027 Vibrational 163.576 54.323 65.070 Vibration 1 0.593 1.985 6.106 Vibration 2 0.595 1.980 5.154 Vibration 3 0.597 1.973 4.459 Vibration 4 0.597 1.972 4.367 Vibration 5 0.599 1.967 4.082 Vibration 6 0.600 1.961 3.817 Vibration 7 0.605 1.945 3.364 Vibration 8 0.608 1.934 3.131 Vibration 9 0.614 1.917 2.850 Vibration 10 0.620 1.896 2.596 Vibration 11 0.630 1.865 2.315 Vibration 12 0.633 1.855 2.237 Vibration 13 0.643 1.822 2.024 Vibration 14 0.651 1.799 1.897 Vibration 15 0.661 1.768 1.753 Vibration 16 0.674 1.727 1.591 Vibration 17 0.684 1.697 1.490 Vibration 18 0.691 1.678 1.430 Vibration 19 0.692 1.675 1.420 Vibration 20 0.709 1.627 1.289 Vibration 21 0.747 1.521 1.054 Vibration 22 0.762 1.481 0.982 Vibration 23 0.769 1.461 0.947 Vibration 24 0.802 1.377 0.819 Vibration 25 0.844 1.276 0.688 Vibration 26 0.878 1.198 0.602 Vibration 27 0.893 1.165 0.569 Q Log10(Q) Ln(Q) Total Bot 0.219280D-91 -91.659000 -211.052647 Total V=0 0.190224D+22 21.279265 48.997318 Vib (Bot) 0.208333-105 -105.681242 -243.340053 Vib (Bot) 1 0.793656D+01 0.899632 2.071479 Vib (Bot) 2 0.490452D+01 0.690597 1.590157 Vib (Bot) 3 0.344421D+01 0.537089 1.236694 Vib (Bot) 4 0.328726D+01 0.516834 1.190055 Vib (Bot) 5 0.284017D+01 0.453345 1.043864 Vib (Bot) 6 0.247774D+01 0.394055 0.907345 Vib (Bot) 7 0.195733D+01 0.291663 0.671579 Vib (Bot) 8 0.173133D+01 0.238380 0.548890 Vib (Bot) 9 0.148927D+01 0.172973 0.398284 Vib (Bot) 10 0.129614D+01 0.112652 0.259391 Vib (Bot) 11 0.110730D+01 0.044265 0.101924 Vib (Bot) 12 0.105924D+01 0.024993 0.057548 Vib (Bot) 13 0.934916D+00 -0.029227 -0.067298 Vib (Bot) 14 0.866109D+00 -0.062427 -0.143744 Vib (Bot) 15 0.791881D+00 -0.101340 -0.233344 Vib (Bot) 16 0.713381D+00 -0.146679 -0.337740 Vib (Bot) 17 0.666758D+00 -0.176032 -0.405328 Vib (Bot) 18 0.639832D+00 -0.193934 -0.446549 Vib (Bot) 19 0.635187D+00 -0.197098 -0.453835 Vib (Bot) 20 0.578546D+00 -0.237662 -0.547238 Vib (Bot) 21 0.481718D+00 -0.317208 -0.730397 Vib (Bot) 22 0.453311D+00 -0.343604 -0.791177 Vib (Bot) 23 0.439498D+00 -0.357043 -0.822123 Vib (Bot) 24 0.389910D+00 -0.409035 -0.941838 Vib (Bot) 25 0.340012D+00 -0.468506 -1.078775 Vib (Bot) 26 0.307429D+00 -0.512254 -1.179510 Vib (Bot) 27 0.294691D+00 -0.530634 -1.221829 Vib (V=0) 0.180727D+08 7.257023 16.709913 Vib (V=0) 1 0.845229D+01 0.926974 2.134437 Vib (V=0) 2 0.542994D+01 0.734795 1.691928 Vib (V=0) 3 0.398031D+01 0.599917 1.381360 Vib (V=0) 4 0.382507D+01 0.582639 1.341577 Vib (V=0) 5 0.338385D+01 0.529411 1.219013 Vib (V=0) 6 0.302768D+01 0.481110 1.107797 Vib (V=0) 7 0.252018D+01 0.401431 0.924330 Vib (V=0) 8 0.230208D+01 0.362121 0.833815 Vib (V=0) 9 0.207096D+01 0.316172 0.728013 Vib (V=0) 10 0.188924D+01 0.276286 0.636173 Vib (V=0) 11 0.171495D+01 0.234252 0.539386 Vib (V=0) 12 0.167132D+01 0.223059 0.513612 Vib (V=0) 13 0.156022D+01 0.193186 0.444827 Vib (V=0) 14 0.150007D+01 0.176112 0.405513 Vib (V=0) 15 0.143652D+01 0.157313 0.362226 Vib (V=0) 16 0.137116D+01 0.137087 0.315654 Vib (V=0) 17 0.133341D+01 0.124963 0.287737 Vib (V=0) 18 0.131203D+01 0.117942 0.271572 Vib (V=0) 19 0.130837D+01 0.116731 0.268783 Vib (V=0) 20 0.126467D+01 0.101976 0.234809 Vib (V=0) 21 0.119430D+01 0.077113 0.177560 Vib (V=0) 22 0.117490D+01 0.070001 0.161184 Vib (V=0) 23 0.116570D+01 0.066587 0.153323 Vib (V=0) 24 0.113406D+01 0.054635 0.125803 Vib (V=0) 25 0.110466D+01 0.043227 0.099533 Vib (V=0) 26 0.108695D+01 0.036210 0.083378 Vib (V=0) 27 0.108038D+01 0.033577 0.077314 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.781475D+08 7.892915 18.174109 Rotational 0.134687D+07 6.129327 14.113297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001273 0.000015035 0.000006530 2 8 -0.000009089 0.000013141 -0.000014123 3 6 0.000010526 -0.000017967 -0.000000329 4 1 -0.000001962 0.000002985 -0.000004142 5 1 -0.000003185 0.000003267 -0.000000277 6 1 -0.000000289 0.000000886 -0.000001933 7 6 0.000001198 -0.000004114 0.000001208 8 1 -0.000002088 0.000001517 0.000002899 9 1 -0.000001305 -0.000001738 -0.000000629 10 1 -0.000004145 0.000003965 -0.000006114 11 8 0.000009032 -0.000002750 -0.000000597 12 1 -0.000002111 0.000003424 0.000006044 13 1 0.000004590 0.000004761 0.000004376 14 8 -0.000004759 -0.000020885 -0.000003594 15 6 -0.000005650 0.000018234 -0.000003020 16 1 0.000003495 -0.000001986 -0.000003058 17 1 0.000004159 -0.000001202 -0.000000904 18 1 0.000000707 -0.000002392 0.000007249 19 6 -0.000003104 -0.000005229 -0.000002799 20 1 0.000001363 -0.000001584 0.000002633 21 1 -0.000000817 0.000002432 0.000000136 22 1 0.000002857 -0.000000002 -0.000000991 23 8 0.000006306 0.000004065 -0.000006203 24 1 -0.000001323 -0.000002313 0.000003404 25 1 -0.000017349 -0.000006612 0.000010573 26 8 0.000009842 0.000005685 0.000001314 27 1 0.000002045 -0.000003024 0.000001870 28 1 0.000002331 -0.000007600 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020885 RMS 0.000006298 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015858 RMS 0.000002841 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00035 0.00043 0.00067 0.00071 0.00139 Eigenvalues --- 0.00170 0.00186 0.00245 0.00269 0.00340 Eigenvalues --- 0.00362 0.00487 0.00526 0.00538 0.00950 Eigenvalues --- 0.00980 0.01164 0.01227 0.01360 0.01440 Eigenvalues --- 0.01743 0.02016 0.02316 0.02391 0.02532 Eigenvalues --- 0.02980 0.03666 0.04408 0.04475 0.04535 Eigenvalues --- 0.04971 0.05177 0.05226 0.05763 0.06166 Eigenvalues --- 0.06429 0.07095 0.07670 0.08212 0.08295 Eigenvalues --- 0.08880 0.09309 0.09732 0.11136 0.12257 Eigenvalues --- 0.12411 0.13033 0.13360 0.14092 0.15139 Eigenvalues --- 0.17213 0.18191 0.18346 0.18496 0.25242 Eigenvalues --- 0.26369 0.29456 0.31336 0.32407 0.33042 Eigenvalues --- 0.33224 0.33721 0.34344 0.34379 0.34549 Eigenvalues --- 0.34611 0.34713 0.34807 0.35134 0.36547 Eigenvalues --- 0.39033 0.39301 0.45518 0.47758 0.48710 Eigenvalues --- 0.55203 0.55618 0.55639 Angle between quadratic step and forces= 74.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064651 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87861 0.00000 0.00000 0.00001 0.00000 2.87861 R2 2.62703 -0.00001 0.00000 -0.00003 -0.00003 2.62701 R3 2.73121 -0.00001 0.00000 -0.00003 -0.00003 2.73119 R4 2.86970 0.00000 0.00000 0.00001 0.00001 2.86971 R5 2.67790 -0.00002 0.00000 -0.00006 -0.00006 2.67785 R6 5.11576 0.00000 0.00000 -0.00061 -0.00061 5.11515 R7 1.80773 -0.00000 0.00000 -0.00000 -0.00000 1.80772 R8 4.77299 0.00000 0.00000 0.00161 0.00161 4.77460 R9 2.06538 -0.00000 0.00000 -0.00001 -0.00001 2.06538 R10 2.06517 0.00000 0.00000 0.00002 0.00002 2.06519 R11 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R12 2.05815 -0.00000 0.00000 -0.00001 -0.00001 2.05814 R13 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 R14 2.05830 -0.00000 0.00000 -0.00001 -0.00001 2.05829 R15 1.84005 -0.00000 0.00000 0.00001 0.00001 1.84006 R16 3.45894 -0.00000 0.00000 -0.00008 -0.00008 3.45887 R17 2.67706 -0.00001 0.00000 -0.00004 -0.00004 2.67701 R18 3.35419 -0.00000 0.00000 -0.00011 -0.00011 3.35408 R19 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05682 R20 2.06238 -0.00000 0.00000 0.00000 0.00000 2.06238 R21 2.06379 -0.00000 0.00000 -0.00001 -0.00001 2.06378 R22 2.05676 -0.00000 0.00000 -0.00001 -0.00001 2.05676 R23 2.05666 -0.00000 0.00000 -0.00001 -0.00001 2.05666 R24 2.05920 -0.00000 0.00000 -0.00001 -0.00001 2.05919 R25 1.80922 -0.00000 0.00000 0.00000 0.00000 1.80922 R26 1.84368 -0.00000 0.00000 -0.00001 -0.00001 1.84367 R27 3.39674 0.00000 0.00000 0.00013 0.00013 3.39687 R28 1.80929 -0.00000 0.00000 -0.00000 -0.00000 1.80929 R29 1.84602 0.00000 0.00000 0.00002 0.00002 1.84603 A1 1.94174 -0.00000 0.00000 -0.00002 -0.00002 1.94173 A2 1.90875 0.00000 0.00000 0.00007 0.00007 1.90883 A3 1.96325 -0.00000 0.00000 -0.00002 -0.00002 1.96324 A4 1.83831 0.00000 0.00000 -0.00002 -0.00002 1.83829 A5 1.87198 0.00000 0.00000 0.00001 0.00001 1.87199 A6 1.93574 -0.00000 0.00000 -0.00004 -0.00004 1.93570 A7 1.50894 0.00000 0.00000 0.00031 0.00031 1.50924 A8 1.89600 -0.00000 0.00000 0.00000 -0.00000 1.89599 A9 1.65672 -0.00000 0.00000 -0.00039 -0.00039 1.65633 A10 2.01663 0.00000 0.00000 0.00321 0.00320 2.01984 A11 0.85766 0.00000 0.00000 0.00002 0.00002 0.85768 A12 2.64917 0.00000 0.00000 0.00229 0.00229 2.65146 A13 1.94972 0.00000 0.00000 0.00005 0.00005 1.94977 A14 1.95011 0.00000 0.00000 0.00001 0.00001 1.95012 A15 1.87388 -0.00000 0.00000 0.00001 0.00001 1.87389 A16 1.90295 -0.00000 0.00000 -0.00001 -0.00001 1.90294 A17 1.89562 -0.00000 0.00000 -0.00004 -0.00004 1.89559 A18 1.88972 -0.00000 0.00000 -0.00003 -0.00003 1.88970 A19 1.91372 -0.00000 0.00000 -0.00006 -0.00006 1.91366 A20 1.91818 0.00000 0.00000 0.00002 0.00002 1.91820 A21 1.94756 0.00000 0.00000 0.00009 0.00009 1.94765 A22 1.89963 -0.00000 0.00000 -0.00002 -0.00002 1.89961 A23 1.89356 0.00000 0.00000 -0.00002 -0.00002 1.89354 A24 1.89035 -0.00000 0.00000 -0.00001 -0.00001 1.89034 A25 2.46522 -0.00000 0.00000 0.00008 0.00008 2.46530 A26 1.92551 0.00000 0.00000 0.00002 0.00002 1.92552 A27 2.05558 0.00001 0.00000 0.00010 0.00010 2.05568 A28 2.04328 0.00000 0.00000 0.00002 0.00002 2.04330 A29 1.94129 -0.00001 0.00000 -0.00062 -0.00062 1.94067 A30 1.85964 0.00000 0.00000 0.00002 0.00002 1.85967 A31 1.94214 0.00000 0.00000 0.00002 0.00002 1.94216 A32 1.95816 -0.00000 0.00000 0.00006 0.00006 1.95822 A33 1.89675 -0.00000 0.00000 -0.00001 -0.00001 1.89674 A34 1.89463 -0.00000 0.00000 -0.00003 -0.00003 1.89460 A35 1.91042 -0.00000 0.00000 -0.00006 -0.00007 1.91036 A36 2.63505 0.00000 0.00000 0.00064 0.00064 2.63569 A37 1.89945 0.00000 0.00000 0.00005 0.00005 1.89950 A38 1.94873 -0.00000 0.00000 -0.00004 -0.00004 1.94869 A39 1.92102 -0.00000 0.00000 -0.00002 -0.00002 1.92100 A40 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A41 1.90047 -0.00000 0.00000 0.00001 0.00001 1.90049 A42 1.90523 0.00000 0.00000 -0.00001 -0.00001 1.90523 A43 2.02712 -0.00000 0.00000 -0.00049 -0.00049 2.02663 A44 1.66257 -0.00000 0.00000 -0.00014 -0.00014 1.66243 A45 1.85181 0.00000 0.00000 -0.00009 -0.00009 1.85172 A46 2.82618 0.00001 0.00000 0.00041 0.00041 2.82659 A47 2.00987 0.00000 0.00000 0.00051 0.00051 2.01039 A48 1.68541 -0.00000 0.00000 -0.00026 -0.00026 1.68515 A49 1.85002 -0.00000 0.00000 -0.00001 -0.00001 1.85001 A50 3.18987 -0.00000 0.00000 -0.00005 -0.00005 3.18982 A51 3.10664 0.00000 0.00000 0.00013 0.00013 3.10676 A52 3.26452 -0.00000 0.00000 -0.00023 -0.00023 3.26429 A53 3.02370 0.00000 0.00000 0.00006 0.00006 3.02376 D1 -1.08260 0.00000 0.00000 0.00025 0.00025 -1.08234 D2 1.00484 -0.00000 0.00000 0.00020 0.00020 1.00504 D3 3.10219 -0.00000 0.00000 0.00026 0.00026 3.10244 D4 -3.10602 -0.00000 0.00000 0.00024 0.00024 -3.10578 D5 -1.01858 -0.00000 0.00000 0.00019 0.00019 -1.01839 D6 1.07876 -0.00000 0.00000 0.00025 0.00025 1.07901 D7 1.01814 0.00000 0.00000 0.00025 0.00025 1.01839 D8 3.10558 0.00000 0.00000 0.00020 0.00020 3.10578 D9 -1.08026 -0.00000 0.00000 0.00026 0.00026 -1.08000 D10 -0.75325 -0.00000 0.00000 -0.00034 -0.00034 -0.75359 D11 1.31306 -0.00000 0.00000 -0.00027 -0.00027 1.31279 D12 -2.90704 -0.00000 0.00000 -0.00032 -0.00032 -2.90736 D13 -1.30655 0.00000 0.00000 0.00026 0.00026 -1.30629 D14 1.08079 -0.00000 0.00000 -0.00066 -0.00067 1.08013 D15 2.88832 0.00000 0.00000 0.00025 0.00025 2.88857 D16 -1.00753 -0.00000 0.00000 -0.00067 -0.00067 -1.00820 D17 0.86861 0.00000 0.00000 0.00026 0.00026 0.86887 D18 -3.02723 -0.00000 0.00000 -0.00066 -0.00066 -3.02790 D19 -1.12033 0.00000 0.00000 0.00019 0.00018 -1.12015 D20 0.96262 0.00000 0.00000 0.00020 0.00020 0.96281 D21 3.08144 -0.00000 0.00000 0.00015 0.00015 3.08159 D22 1.02018 0.00000 0.00000 0.00017 0.00017 1.02035 D23 3.10313 0.00000 0.00000 0.00018 0.00018 3.10331 D24 -1.06123 -0.00000 0.00000 0.00013 0.00013 -1.06110 D25 3.01891 0.00000 0.00000 0.00013 0.00013 3.01904 D26 -1.18133 0.00000 0.00000 0.00015 0.00015 -1.18118 D27 0.93749 -0.00000 0.00000 0.00010 0.00010 0.93759 D28 -3.13288 -0.00000 0.00000 -0.00126 -0.00126 -3.13414 D29 -0.99574 0.00000 0.00000 -0.00123 -0.00123 -0.99697 D30 1.07379 -0.00000 0.00000 -0.00125 -0.00125 1.07254 D31 -1.11199 0.00000 0.00000 0.00225 0.00224 -1.10975 D32 1.02515 0.00000 0.00000 0.00227 0.00227 1.02742 D33 3.09468 0.00000 0.00000 0.00225 0.00225 3.09693 D34 2.30463 -0.00000 0.00000 -0.00139 -0.00139 2.30324 D35 -1.84142 -0.00000 0.00000 -0.00136 -0.00136 -1.84278 D36 0.22812 -0.00000 0.00000 -0.00139 -0.00138 0.22673 D37 -0.16642 -0.00000 0.00000 0.00093 0.00093 -0.16549 D38 -2.06843 -0.00000 0.00000 0.00046 0.00047 -2.06796 D39 1.57243 -0.00000 0.00000 0.00014 0.00014 1.57257 D40 -0.47061 0.00000 0.00000 0.00147 0.00147 -0.46914 D41 -1.88421 0.00000 0.00000 0.00071 0.00071 -1.88350 D42 -3.03662 -0.00000 0.00000 -0.00412 -0.00413 -3.04075 D43 -1.77435 -0.00000 0.00000 -0.00084 -0.00084 -1.77520 D44 2.39863 0.00000 0.00000 -0.00081 -0.00081 2.39782 D45 0.33927 0.00000 0.00000 -0.00077 -0.00077 0.33851 D46 1.12142 -0.00000 0.00000 -0.00065 -0.00065 1.12078 D47 -0.81400 -0.00000 0.00000 -0.00031 -0.00030 -0.81431 D48 2.95763 -0.00000 0.00000 -0.00024 -0.00024 2.95739 D49 -1.26071 -0.00000 0.00000 -0.00023 -0.00023 -1.26093 D50 0.88646 -0.00000 0.00000 -0.00025 -0.00025 0.88620 D51 0.52903 -0.00000 0.00000 0.00039 0.00039 0.52943 D52 2.59388 0.00000 0.00000 0.00041 0.00041 2.59429 D53 -1.54213 -0.00000 0.00000 0.00038 0.00038 -1.54175 D54 0.33326 0.00000 0.00000 0.00131 0.00131 0.33457 D55 2.39577 -0.00000 0.00000 0.00176 0.00176 2.39752 D56 2.74726 0.00000 0.00000 0.00080 0.00080 2.74805 D57 -1.47342 0.00000 0.00000 0.00124 0.00124 -1.47218 D58 1.37621 0.00000 0.00000 -0.00062 -0.00062 1.37559 D59 -0.67421 -0.00000 0.00000 -0.00066 -0.00066 -0.67488 D60 -2.74204 0.00000 0.00000 -0.00060 -0.00060 -2.74264 D61 -0.01776 0.00000 0.00000 0.00442 0.00442 -0.01334 D62 -2.09737 0.00000 0.00000 0.00502 0.00502 -2.09235 D63 -1.85775 0.00000 0.00000 -0.00476 -0.00476 -1.86251 D64 0.08191 -0.00000 0.00000 -0.00475 -0.00475 0.07716 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003432 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-6.108801D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.5233 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3902 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4453 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5186 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4171 -DE/DX = 0.0 ! ! R6 R(2,10) 2.7068 -DE/DX = 0.0 ! ! R7 R(2,13) 0.9566 -DE/DX = 0.0 ! ! R8 R(2,18) 2.5266 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0929 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0929 -DE/DX = 0.0 ! ! R11 R(3,6) 1.0886 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0903 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0892 -DE/DX = 0.0 ! ! R15 R(11,12) 0.9737 -DE/DX = 0.0 ! ! R16 R(12,23) 1.8304 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4166 -DE/DX = 0.0 ! ! R18 R(14,28) 1.7749 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0884 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0914 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0921 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0884 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0897 -DE/DX = 0.0 ! ! R25 R(23,24) 0.9574 -DE/DX = 0.0 ! ! R26 R(23,25) 0.9756 -DE/DX = 0.0 ! ! R27 R(25,26) 1.7975 -DE/DX = 0.0 ! ! R28 R(26,27) 0.9574 -DE/DX = 0.0 ! ! R29 R(26,28) 0.9769 -DE/DX = 0.0 ! ! A1 A(7,1,11) 111.2528 -DE/DX = 0.0 ! ! A2 A(7,1,14) 109.3676 -DE/DX = 0.0 ! ! A3 A(7,1,19) 112.4851 -DE/DX = 0.0 ! ! A4 A(11,1,14) 105.3265 -DE/DX = 0.0 ! ! A5 A(11,1,19) 107.2572 -DE/DX = 0.0 ! ! A6 A(14,1,19) 110.9072 -DE/DX = 0.0 ! ! A7 A(3,2,10) 86.4732 -DE/DX = 0.0 ! ! A8 A(3,2,13) 108.6325 -DE/DX = 0.0 ! ! A9 A(3,2,18) 94.901 -DE/DX = 0.0 ! ! A10 A(10,2,13) 115.7281 -DE/DX = 0.0 ! ! A11 A(10,2,18) 49.1415 -DE/DX = 0.0 ! ! A12 A(13,2,18) 151.9176 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.7136 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.7336 -DE/DX = 0.0 ! ! A15 A(2,3,6) 107.3663 -DE/DX = 0.0 ! ! A16 A(4,3,5) 109.0304 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.6092 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.2717 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.6445 -DE/DX = 0.0 ! ! A20 A(1,7,9) 109.9048 -DE/DX = 0.0 ! ! A21 A(1,7,10) 111.592 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.8397 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4919 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.3084 -DE/DX = 0.0 ! ! A25 A(2,10,7) 141.2511 -DE/DX = 0.0 ! ! A26 A(1,11,12) 110.3243 -DE/DX = 0.0 ! ! A27 A(1,14,15) 117.7818 -DE/DX = 0.0 ! ! A28 A(1,14,28) 117.0724 -DE/DX = 0.0 ! ! A29 A(15,14,28) 111.1923 -DE/DX = 0.0 ! ! A30 A(14,15,16) 106.551 -DE/DX = 0.0 ! ! A31 A(14,15,17) 111.2778 -DE/DX = 0.0 ! ! A32 A(14,15,18) 112.1977 -DE/DX = 0.0 ! ! A33 A(16,15,17) 108.6751 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.5527 -DE/DX = 0.0 ! ! A35 A(17,15,18) 109.4555 -DE/DX = 0.0 ! ! A36 A(2,18,15) 151.014 -DE/DX = 0.0 ! ! A37 A(1,19,20) 108.8334 -DE/DX = 0.0 ! ! A38 A(1,19,21) 111.6517 -DE/DX = 0.0 ! ! A39 A(1,19,22) 110.0651 -DE/DX = 0.0 ! ! A40 A(20,19,21) 108.1794 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.8898 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.1614 -DE/DX = 0.0 ! ! A43 A(12,23,24) 116.1175 -DE/DX = 0.0 ! ! A44 A(12,23,25) 95.2505 -DE/DX = 0.0 ! ! A45 A(24,23,25) 106.0957 -DE/DX = 0.0 ! ! A46 A(23,25,26) 161.9518 -DE/DX = 0.0 ! ! A47 A(25,26,27) 115.1867 -DE/DX = 0.0 ! ! A48 A(25,26,28) 96.5517 -DE/DX = 0.0 ! ! A49 A(27,26,28) 105.9976 -DE/DX = 0.0 ! ! A50 L(11,12,23,2,-1) 182.7631 -DE/DX = 0.0 ! ! A51 L(14,28,26,2,-1) 178.0043 -DE/DX = 0.0 ! ! A52 L(11,12,23,2,-2) 187.0302 -DE/DX = 0.0 ! ! A53 L(14,28,26,2,-2) 173.2485 -DE/DX = 0.0 ! ! D1 D(11,1,7,8) -62.0138 -DE/DX = 0.0 ! ! D2 D(11,1,7,9) 57.5845 -DE/DX = 0.0 ! ! D3 D(11,1,7,10) 177.757 -DE/DX = 0.0 ! ! D4 D(14,1,7,8) -177.948 -DE/DX = 0.0 ! ! D5 D(14,1,7,9) -58.3497 -DE/DX = 0.0 ! ! D6 D(14,1,7,10) 61.8228 -DE/DX = 0.0 ! ! D7 D(19,1,7,8) 58.3495 -DE/DX = 0.0 ! ! D8 D(19,1,7,9) 177.9478 -DE/DX = 0.0 ! ! D9 D(19,1,7,10) -61.8797 -DE/DX = 0.0 ! ! D10 D(7,1,11,12) -43.1772 -DE/DX = 0.0 ! ! D11 D(14,1,11,12) 75.2175 -DE/DX = 0.0 ! ! D12 D(19,1,11,12) -166.5796 -DE/DX = 0.0 ! ! D13 D(7,1,14,15) -74.8448 -DE/DX = 0.0 ! ! D14 D(7,1,14,28) 61.8868 -DE/DX = 0.0 ! ! D15 D(11,1,14,15) 165.5029 -DE/DX = 0.0 ! ! D16 D(11,1,14,28) -57.7656 -DE/DX = 0.0 ! ! D17 D(19,1,14,15) 49.7827 -DE/DX = 0.0 ! ! D18 D(19,1,14,28) -173.4857 -DE/DX = 0.0 ! ! D19 D(7,1,19,20) -64.1796 -DE/DX = 0.0 ! ! D20 D(7,1,19,21) 55.1652 -DE/DX = 0.0 ! ! D21 D(7,1,19,22) 176.5621 -DE/DX = 0.0 ! ! D22 D(11,1,19,20) 58.4617 -DE/DX = 0.0 ! ! D23 D(11,1,19,21) 177.8066 -DE/DX = 0.0 ! ! D24 D(11,1,19,22) -60.7966 -DE/DX = 0.0 ! ! D25 D(14,1,19,20) 172.9783 -DE/DX = 0.0 ! ! D26 D(14,1,19,21) -67.6769 -DE/DX = 0.0 ! ! D27 D(14,1,19,22) 53.72 -DE/DX = 0.0 ! ! D28 D(10,2,3,4) -179.5729 -DE/DX = 0.0 ! ! D29 D(10,2,3,5) -57.1222 -DE/DX = 0.0 ! ! D30 D(10,2,3,6) 61.4522 -DE/DX = 0.0 ! ! D31 D(13,2,3,4) -63.5838 -DE/DX = 0.0 ! ! D32 D(13,2,3,5) 58.8669 -DE/DX = 0.0 ! ! D33 D(13,2,3,6) 177.4412 -DE/DX = 0.0 ! ! D34 D(18,2,3,4) 131.9657 -DE/DX = 0.0 ! ! D35 D(18,2,3,5) -105.5836 -DE/DX = 0.0 ! ! D36 D(18,2,3,6) 12.9908 -DE/DX = 0.0 ! ! D37 D(3,2,10,7) -9.4818 -DE/DX = 0.0 ! ! D38 D(13,2,10,7) -118.4856 -DE/DX = 0.0 ! ! D39 D(18,2,10,7) 90.1015 -DE/DX = 0.0 ! ! D40 D(3,2,18,15) -26.8799 -DE/DX = 0.0 ! ! D41 D(10,2,18,15) -107.9166 -DE/DX = 0.0 ! ! D42 D(13,2,18,15) -174.2222 -DE/DX = 0.0 ! ! D43 D(1,7,10,2) -101.7112 -DE/DX = 0.0 ! ! D44 D(8,7,10,2) 137.385 -DE/DX = 0.0 ! ! D45 D(9,7,10,2) 19.395 -DE/DX = 0.0 ! ! D46 D(1,11,23,24) 64.2158 -DE/DX = 0.0 ! ! D47 D(1,11,23,25) -46.6563 -DE/DX = 0.0 ! ! D48 D(1,14,15,16) 169.4457 -DE/DX = 0.0 ! ! D49 D(1,14,15,17) -72.2462 -DE/DX = 0.0 ! ! D50 D(1,14,15,18) 50.7758 -DE/DX = 0.0 ! ! D51 D(28,14,15,16) 30.3339 -DE/DX = 0.0 ! ! D52 D(28,14,15,17) 148.642 -DE/DX = 0.0 ! ! D53 D(28,14,15,18) -88.336 -DE/DX = 0.0 ! ! D54 D(1,14,26,25) 19.1695 -DE/DX = 0.0 ! ! D55 D(1,14,26,27) 137.368 -DE/DX = 0.0 ! ! D56 D(15,14,26,25) 157.4519 -DE/DX = 0.0 ! ! D57 D(15,14,26,27) -84.3495 -DE/DX = 0.0 ! ! D58 D(14,15,18,2) 78.8152 -DE/DX = 0.0 ! ! D59 D(16,15,18,2) -38.6677 -DE/DX = 0.0 ! ! D60 D(17,15,18,2) -157.1419 -DE/DX = 0.0 ! ! D61 D(12,23,25,26) -0.7644 -DE/DX = 0.0 ! ! D62 D(24,23,25,26) -119.8831 -DE/DX = 0.0 ! ! D63 D(23,25,26,27) -106.714 -DE/DX = 0.0 ! ! D64 D(23,25,26,28) 4.4209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.195023D+01 0.495698D+01 0.165347D+02 x 0.189682D+01 0.482123D+01 0.160819D+02 y 0.137789D-01 0.350225D-01 0.116822D+00 z -0.453064D+00 -0.115157D+01 -0.384124D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.127494D+03 0.188926D+02 0.210209D+02 aniso 0.870113D+01 0.128937D+01 0.143462D+01 xx 0.126420D+03 0.187335D+02 0.208438D+02 yx -0.842536D+00 -0.124851D+00 -0.138915D+00 yy 0.130716D+03 0.193701D+02 0.215521D+02 zx 0.394110D+01 0.584011D+00 0.649800D+00 zy -0.959311D+00 -0.142155D+00 -0.158169D+00 zz 0.125346D+03 0.185743D+02 0.206667D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.89405935 1.65257375 -1.89809569 8 0.39255888 1.20191893 6.44062667 6 0.46411066 -1.39437478 5.78846981 1 1.40557531 -2.52130011 7.24087840 1 -1.42903504 -2.15478903 5.46800194 1 1.53010063 -1.55826473 4.03671378 6 -2.60884123 0.92582608 0.29684028 1 -4.55899737 1.39591850 -0.16346405 1 -2.47792179 -1.10008740 0.64821722 1 -2.08873506 1.91664266 2.02437170 8 -1.50815564 0.31027079 -4.07120744 1 -1.81864726 -1.45716312 -3.66431869 1 -0.60543892 1.39463338 7.93552902 8 1.67707334 0.94127959 -1.31254978 6 3.01563830 2.44328947 0.45347365 1 4.74141064 1.41918808 0.90453905 1 3.52451869 4.27193588 -0.35306070 1 1.94951048 2.73338410 2.19658292 6 -1.06260037 4.44328486 -2.54514911 1 -2.96707344 4.85875855 -3.20138216 1 -0.67555274 5.62660142 -0.90813366 1 0.27374389 4.90327347 -4.04278333 8 -2.02336561 -4.86916430 -3.13457421 1 -3.35059549 -5.42767460 -2.03921895 1 -0.46779157 -4.98113015 -2.15131865 8 2.41090879 -4.14252037 -0.55518911 1 3.93078553 -4.67512184 -1.37972184 1 2.28811538 -2.32283061 -0.84053641 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.195023D+01 0.495698D+01 0.165347D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.195023D+01 0.495698D+01 0.165347D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.127494D+03 0.188926D+02 0.210209D+02 aniso 0.870113D+01 0.128937D+01 0.143462D+01 xx 0.127198D+03 0.188488D+02 0.209721D+02 yx 0.117499D+01 0.174116D+00 0.193730D+00 yy 0.130711D+03 0.193694D+02 0.215513D+02 zx 0.375340D+01 0.556196D+00 0.618852D+00 zy 0.532293D+00 0.788776D-01 0.877632D-01 zz 0.124573D+03 0.184598D+02 0.205393D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-1-7\Freq\RwB97XD\Gen\C5H18O5\RZEPA\01-Apr-2021\0\\#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq\\Title Ca rd Required\\0,1\C,-1.0819768323,-0.8789272618,-0.2329958569\O,3.36671 37486,-0.6130806147,-0.5942278723\C,3.032194265,0.7581137822,-0.467521 2721\H,3.892162165,1.3570849322,-0.1573013074\H,2.6322355918,1.1648796 445,-1.3996568143\H,2.2611769765,0.8351420579,0.2970936109\C,-0.165262 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GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 1 days 6 hours 18 minutes 38.3 seconds. Elapsed time: 0 days 1 hours 31 minutes 37.8 seconds. File lengths (MBytes): RWF= 849 Int= 0 D2E= 0 Chk= 46 Scr= 2 Normal termination of Gaussian 16 at Thu Apr 1 00:49:54 2021.