Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040051/Gau-115819.inp" -scrdir="/home/scan-user-1/run/10040051/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 115820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.419923.cx1/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60022 0.70356 1.45273 C -0.99025 1.35663 0.2913 C -0.99091 -1.35676 0.29069 C -0.60051 -0.7044 1.45237 H -0.13835 1.24867 2.27062 H -0.13887 -1.25011 2.27 C 0.62248 0.6998 -0.95568 H 0.29522 1.41459 -1.68632 C 0.6225 -0.69955 -0.95594 H 0.29498 -1.41418 -1.68659 H -0.83675 -2.43014 0.18835 H -0.83572 2.43003 0.18955 C -2.08108 -0.7709 -0.57457 H -2.01825 -1.15622 -1.60905 H -3.0548 -1.13657 -0.18327 C -2.08091 0.77167 -0.57399 H -2.01843 1.15773 -1.6082 H -3.05436 1.13727 -0.18196 C 2.40402 -0.00011 0.32809 H 2.23776 -0.00022 1.41328 O 1.74931 1.16424 -0.24377 O 1.74912 -1.16428 -0.24397 H 3.44955 -0.00016 -0.00449 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 estimate D2E/DX2 ! ! R2 R(1,4) 1.408 estimate D2E/DX2 ! ! R3 R(1,5) 1.086 estimate D2E/DX2 ! ! R4 R(2,7) 2.1418 estimate D2E/DX2 ! ! R5 R(2,12) 1.0892 estimate D2E/DX2 ! ! R6 R(2,16) 1.5101 estimate D2E/DX2 ! ! R7 R(3,4) 1.3883 estimate D2E/DX2 ! ! R8 R(3,9) 2.1422 estimate D2E/DX2 ! ! R9 R(3,11) 1.0892 estimate D2E/DX2 ! ! R10 R(3,13) 1.5101 estimate D2E/DX2 ! ! R11 R(4,6) 1.086 estimate D2E/DX2 ! ! R12 R(7,8) 1.0732 estimate D2E/DX2 ! ! R13 R(7,9) 1.3994 estimate D2E/DX2 ! ! R14 R(7,21) 1.4115 estimate D2E/DX2 ! ! R15 R(9,10) 1.0732 estimate D2E/DX2 ! ! R16 R(9,22) 1.4114 estimate D2E/DX2 ! ! R17 R(13,14) 1.1057 estimate D2E/DX2 ! ! R18 R(13,15) 1.1113 estimate D2E/DX2 ! ! R19 R(13,16) 1.5426 estimate D2E/DX2 ! ! R20 R(16,17) 1.1057 estimate D2E/DX2 ! ! R21 R(16,18) 1.1113 estimate D2E/DX2 ! ! R22 R(19,20) 1.0979 estimate D2E/DX2 ! ! R23 R(19,21) 1.4531 estimate D2E/DX2 ! ! R24 R(19,22) 1.4531 estimate D2E/DX2 ! ! R25 R(19,23) 1.0972 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.0421 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.8894 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.1472 estimate D2E/DX2 ! ! A4 A(1,2,7) 97.5422 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.1221 estimate D2E/DX2 ! ! A6 A(1,2,16) 120.0016 estimate D2E/DX2 ! ! A7 A(7,2,12) 98.1057 estimate D2E/DX2 ! ! A8 A(7,2,16) 95.2459 estimate D2E/DX2 ! ! A9 A(12,2,16) 115.5103 estimate D2E/DX2 ! ! A10 A(4,3,9) 97.5266 estimate D2E/DX2 ! ! A11 A(4,3,11) 120.1243 estimate D2E/DX2 ! ! A12 A(4,3,13) 120.0097 estimate D2E/DX2 ! ! A13 A(9,3,11) 98.1084 estimate D2E/DX2 ! ! A14 A(9,3,13) 95.2355 estimate D2E/DX2 ! ! A15 A(11,3,13) 115.5097 estimate D2E/DX2 ! ! A16 A(1,4,3) 118.0446 estimate D2E/DX2 ! ! A17 A(1,4,6) 120.1465 estimate D2E/DX2 ! ! A18 A(3,4,6) 120.8886 estimate D2E/DX2 ! ! A19 A(2,7,8) 87.8515 estimate D2E/DX2 ! ! A20 A(2,7,9) 107.8658 estimate D2E/DX2 ! ! A21 A(2,7,21) 101.9215 estimate D2E/DX2 ! ! A22 A(8,7,9) 131.7503 estimate D2E/DX2 ! ! A23 A(8,7,21) 111.5709 estimate D2E/DX2 ! ! A24 A(9,7,21) 109.2157 estimate D2E/DX2 ! ! A25 A(3,9,7) 107.8587 estimate D2E/DX2 ! ! A26 A(3,9,10) 87.8258 estimate D2E/DX2 ! ! A27 A(3,9,22) 101.9241 estimate D2E/DX2 ! ! A28 A(7,9,10) 131.7585 estimate D2E/DX2 ! ! A29 A(7,9,22) 109.2187 estimate D2E/DX2 ! ! A30 A(10,9,22) 111.5777 estimate D2E/DX2 ! ! A31 A(3,13,14) 111.0916 estimate D2E/DX2 ! ! A32 A(3,13,15) 107.6458 estimate D2E/DX2 ! ! A33 A(3,13,16) 112.8094 estimate D2E/DX2 ! ! A34 A(14,13,15) 105.3406 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.4158 estimate D2E/DX2 ! ! A36 A(15,13,16) 109.2093 estimate D2E/DX2 ! ! A37 A(2,16,13) 112.809 estimate D2E/DX2 ! ! A38 A(2,16,17) 111.0937 estimate D2E/DX2 ! ! A39 A(2,16,18) 107.6424 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.415 estimate D2E/DX2 ! ! A41 A(13,16,18) 109.2095 estimate D2E/DX2 ! ! A42 A(17,16,18) 105.343 estimate D2E/DX2 ! ! A43 A(20,19,21) 108.7152 estimate D2E/DX2 ! ! A44 A(20,19,22) 108.7124 estimate D2E/DX2 ! ! A45 A(20,19,23) 116.3555 estimate D2E/DX2 ! ! A46 A(21,19,22) 106.4978 estimate D2E/DX2 ! ! A47 A(21,19,23) 108.066 estimate D2E/DX2 ! ! A48 A(22,19,23) 108.0665 estimate D2E/DX2 ! ! A49 A(7,21,19) 107.1302 estimate D2E/DX2 ! ! A50 A(9,22,19) 107.1304 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -65.1018 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -169.0625 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 35.4395 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 103.9286 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -0.0321 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -155.5301 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0053 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 169.1153 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -169.1202 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0004 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -169.2817 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 57.2446 estimate D2E/DX2 ! ! D13 D(1,2,7,21) -57.6832 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -47.2633 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.2629 estimate D2E/DX2 ! ! D16 D(12,2,7,21) 64.3351 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 69.4755 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -63.9982 estimate D2E/DX2 ! ! D19 D(16,2,7,21) -178.926 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -33.7332 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -158.3306 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 86.8174 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 68.1088 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -56.4886 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -171.3406 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 169.6868 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 45.0894 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -69.7625 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 65.1011 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -103.9351 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 169.0557 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 0.0195 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -35.4205 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 155.5433 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -57.269 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 169.2607 estimate D2E/DX2 ! ! D37 D(4,3,9,22) 57.6606 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -179.2864 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 47.2434 estimate D2E/DX2 ! ! D40 D(11,3,9,22) -64.3567 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 63.977 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -69.4933 estimate D2E/DX2 ! ! D43 D(13,3,9,22) 178.9066 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 158.2923 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -86.8577 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 33.6951 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 56.4731 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 171.3231 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -68.1241 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -45.1026 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 69.7474 estimate D2E/DX2 ! ! D52 D(11,3,13,16) -169.6998 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0143 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 103.5601 estimate D2E/DX2 ! ! D55 D(2,7,9,22) -109.9971 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -103.5714 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0256 estimate D2E/DX2 ! ! D58 D(8,7,9,22) 146.4173 estimate D2E/DX2 ! ! D59 D(21,7,9,3) 110.0246 estimate D2E/DX2 ! ! D60 D(21,7,9,10) -146.4296 estimate D2E/DX2 ! ! D61 D(21,7,9,22) 0.0132 estimate D2E/DX2 ! ! D62 D(2,7,21,19) 108.3933 estimate D2E/DX2 ! ! D63 D(8,7,21,19) -159.1844 estimate D2E/DX2 ! ! D64 D(9,7,21,19) -5.5377 estimate D2E/DX2 ! ! D65 D(3,9,22,19) -108.4088 estimate D2E/DX2 ! ! D66 D(7,9,22,19) 5.5167 estimate D2E/DX2 ! ! D67 D(10,9,22,19) 159.1946 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0225 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 124.9902 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -119.6274 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -124.9434 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0244 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 115.4067 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 119.6768 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -115.3555 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0268 estimate D2E/DX2 ! ! D77 D(20,19,21,7) -108.2283 estimate D2E/DX2 ! ! D78 D(22,19,21,7) 8.7471 estimate D2E/DX2 ! ! D79 D(23,19,21,7) 124.6481 estimate D2E/DX2 ! ! D80 D(20,19,22,9) 108.238 estimate D2E/DX2 ! ! D81 D(21,19,22,9) -8.7393 estimate D2E/DX2 ! ! D82 D(23,19,22,9) -124.64 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600218 0.703556 1.452727 2 6 0 -0.990252 1.356629 0.291297 3 6 0 -0.990914 -1.356757 0.290693 4 6 0 -0.600514 -0.704395 1.452370 5 1 0 -0.138347 1.248672 2.270617 6 1 0 -0.138872 -1.250111 2.269998 7 6 0 0.622478 0.699802 -0.955679 8 1 0 0.295221 1.414594 -1.686323 9 6 0 0.622495 -0.699553 -0.955937 10 1 0 0.294979 -1.414180 -1.686587 11 1 0 -0.836746 -2.430144 0.188347 12 1 0 -0.835721 2.430027 0.189546 13 6 0 -2.081080 -0.770897 -0.574571 14 1 0 -2.018250 -1.156216 -1.609049 15 1 0 -3.054796 -1.136569 -0.183268 16 6 0 -2.080906 0.771667 -0.573991 17 1 0 -2.018429 1.157730 -1.608201 18 1 0 -3.054356 1.137269 -0.181957 19 6 0 2.404015 -0.000111 0.328089 20 1 0 2.237763 -0.000221 1.413284 21 8 0 1.749306 1.164236 -0.243768 22 8 0 1.749117 -1.164278 -0.243971 23 1 0 3.449548 -0.000158 -0.004487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388363 0.000000 3 C 2.397469 2.713386 0.000000 4 C 1.407951 2.397458 1.388338 0.000000 5 H 1.086011 2.157569 3.381602 2.167394 0.000000 6 H 2.167392 3.381597 2.157544 1.086018 2.498783 7 C 2.701003 2.141791 2.895844 3.044040 3.359925 8 H 3.340811 2.359403 3.639110 3.891510 3.984079 9 C 3.043913 2.895588 2.142217 2.701059 3.845141 10 H 3.891205 3.638850 2.359333 3.340472 4.789365 11 H 3.387429 3.791281 1.089221 2.152155 4.284542 12 H 2.152159 1.089227 3.791312 3.387425 2.492546 13 C 2.911512 2.542833 1.510091 2.510974 3.993490 14 H 3.852796 3.313983 2.169022 3.403881 4.936530 15 H 3.476707 3.271634 2.129021 2.980870 4.496287 16 C 2.510909 1.510109 2.542823 2.911436 3.477480 17 H 3.403950 2.169055 3.314247 3.852932 4.311404 18 H 2.980452 2.128994 3.271293 3.476218 3.811907 19 C 3.284109 3.655564 3.656150 3.284390 3.434600 20 H 2.924208 3.676952 3.677602 2.924586 2.817916 21 O 2.934380 2.797943 3.761630 3.448234 3.145234 22 O 3.447748 3.761067 2.798336 2.934251 3.963332 23 H 4.361111 4.651901 4.652440 4.361351 4.428167 6 7 8 9 10 6 H 0.000000 7 C 3.845362 0.000000 8 H 4.789735 1.073250 0.000000 9 C 3.359978 1.399355 2.260573 0.000000 10 H 3.983680 2.260620 2.828774 1.073223 0.000000 11 H 2.492544 3.637952 4.424675 2.536477 2.414200 12 H 4.284541 2.536053 2.414336 3.637691 4.424510 13 C 3.477555 3.101197 3.414553 2.731272 2.701120 14 H 4.311367 3.293196 3.459362 2.758375 2.328859 15 H 3.812351 4.182251 4.471042 3.782918 3.682123 16 C 3.993414 2.731142 2.701225 3.101411 3.414766 17 H 4.936685 2.758600 2.329175 3.293847 3.460162 18 H 4.495744 3.782741 3.682349 4.182367 4.471224 19 C 3.435081 2.304737 3.241336 2.304725 3.241380 20 H 2.818613 2.951468 3.922083 2.951502 3.922103 21 O 3.964001 1.411474 2.063494 2.291418 3.293178 22 O 3.145141 2.291427 3.293140 1.411433 2.063519 23 H 4.428591 3.063827 3.844460 3.063762 3.844506 11 12 13 14 15 11 H 0.000000 12 H 4.860171 0.000000 13 C 2.209867 3.518623 0.000000 14 H 2.499895 4.182638 1.105696 0.000000 15 H 2.594452 4.217095 1.111286 1.762857 0.000000 16 C 3.518620 2.209894 1.542564 2.189065 2.177726 17 H 4.182918 2.499886 2.189045 2.313946 2.892801 18 H 4.216794 2.594529 2.177730 2.893126 2.273838 19 C 4.053038 4.052241 4.639502 4.964424 5.599254 20 H 4.105801 4.104868 4.816421 5.346444 5.643709 21 O 4.449040 2.910731 4.304187 4.630655 5.326984 22 O 2.911358 4.448410 3.864512 4.007063 4.804376 23 H 4.930957 4.930211 5.613099 5.814456 6.605292 16 17 18 19 20 16 C 0.000000 17 H 1.105685 0.000000 18 H 1.111288 1.762877 0.000000 19 C 4.639386 4.964658 5.598892 0.000000 20 H 4.816220 5.346531 5.643155 1.097856 0.000000 21 O 3.864412 4.007187 4.804135 1.453055 2.083356 22 O 4.304169 4.631117 5.326755 1.453076 2.083338 23 H 5.613018 5.814755 6.604998 1.097154 1.865073 21 22 23 21 O 0.000000 22 O 2.328514 0.000000 23 H 2.074582 2.074607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.600218 -0.703556 1.452727 2 6 0 0.990252 -1.356629 0.291297 3 6 0 0.990914 1.356757 0.290693 4 6 0 0.600514 0.704395 1.452370 5 1 0 0.138347 -1.248672 2.270617 6 1 0 0.138872 1.250111 2.269998 7 6 0 -0.622478 -0.699802 -0.955679 8 1 0 -0.295221 -1.414594 -1.686323 9 6 0 -0.622495 0.699553 -0.955937 10 1 0 -0.294979 1.414180 -1.686587 11 1 0 0.836746 2.430144 0.188347 12 1 0 0.835721 -2.430027 0.189546 13 6 0 2.081080 0.770897 -0.574571 14 1 0 2.018250 1.156216 -1.609049 15 1 0 3.054796 1.136569 -0.183268 16 6 0 2.080906 -0.771667 -0.573991 17 1 0 2.018429 -1.157730 -1.608201 18 1 0 3.054356 -1.137269 -0.181957 19 6 0 -2.404015 0.000111 0.328089 20 1 0 -2.237763 0.000221 1.413284 21 8 0 -1.749306 -1.164236 -0.243768 22 8 0 -1.749117 1.164278 -0.243971 23 1 0 -3.449548 0.000158 -0.004487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533346 1.0814389 0.9942944 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134247554217 -1.329528202541 2.745256268030 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134247554217 -1.329528202541 2.745256268030 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134247554217 -1.329528202541 2.745256268030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134247554217 -1.329528202541 2.745256268030 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.871304874293 -2.563657390446 0.550471645513 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.871304874293 -2.563657390446 0.550471645513 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.871304874293 -2.563657390446 0.550471645513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.871304874293 -2.563657390446 0.550471645513 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.872556381698 2.563899042236 0.549330250929 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.872556381698 2.563899042236 0.549330250929 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.872556381698 2.563899042236 0.549330250929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.872556381698 2.563899042236 0.549330250929 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134807177114 1.331113595926 2.744581635801 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.134807177114 1.331113595926 2.744581635801 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.134807177114 1.331113595926 2.744581635801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134807177114 1.331113595926 2.744581635801 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.261437753297 -2.359648066604 4.290844374856 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.261437753297 -2.359648066604 4.290844374856 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 0.261437753297 -2.359648066604 4.290844374856 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 0.262430327987 2.362367468808 4.289674634380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 0.262430327987 2.362367468808 4.289674634380 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 0.262430327987 2.362367468808 4.289674634380 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 71 - 71 -1.176313028854 -1.322433941407 -1.805971488768 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 72 - 75 -1.176313028854 -1.322433941407 -1.805971488768 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 76 - 79 -1.176313028854 -1.322433941407 -1.805971488768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 80 - 85 -1.176313028854 -1.322433941407 -1.805971488768 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 -0.557887057793 -2.673195124739 -3.186688549404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 87 - 87 -0.557887057793 -2.673195124739 -3.186688549404 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 -0.557887057793 -2.673195124739 -3.186688549404 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 30 S 6 bf 91 - 91 -1.176344891848 1.321963771280 -1.806459038111 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 31 SP 3 bf 92 - 95 -1.176344891848 1.321963771280 -1.806459038111 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 32 SP 1 bf 96 - 99 -1.176344891848 1.321963771280 -1.806459038111 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 33 D 1 bf 100 - 105 -1.176344891848 1.321963771280 -1.806459038111 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -0.557429213732 2.672413027043 -3.187187437103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -0.557429213732 2.672413027043 -3.187187437103 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -0.557429213732 2.672413027043 -3.187187437103 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 1.581221284481 4.592306535739 0.355924340132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 1.581221284481 4.592306535739 0.355924340132 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 1.581221284481 4.592306535739 0.355924340132 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 1.579283404011 -4.592085613062 0.358190121766 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 1.579283404011 -4.592085613062 0.358190121766 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 1.579283404011 -4.592085613062 0.358190121766 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 43 S 6 bf 121 - 121 3.932671451244 1.456783885639 -1.085781741716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 44 SP 3 bf 122 - 125 3.932671451244 1.456783885639 -1.085781741716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 45 SP 1 bf 126 - 129 3.932671451244 1.456783885639 -1.085781741716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 46 D 1 bf 130 - 135 3.932671451244 1.456783885639 -1.085781741716 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 136 - 136 3.813940030554 2.184931281216 -3.040661852212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 137 - 137 3.813940030554 2.184931281216 -3.040661852212 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 P 1 bf 138 - 140 3.813940030554 2.184931281216 -3.040661852212 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 141 - 141 5.772728091009 2.147803637552 -0.346326236740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 142 - 142 5.772728091009 2.147803637552 -0.346326236740 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 52 P 1 bf 143 - 145 5.772728091009 2.147803637552 -0.346326236740 0.1100000000D+01 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 3.932342349698 -1.458239616777 -1.084685700559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 147 - 150 3.932342349698 -1.458239616777 -1.084685700559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 151 - 154 3.932342349698 -1.458239616777 -1.084685700559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 3.932342349698 -1.458239616777 -1.084685700559 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 3.814277857714 -2.187792945104 -3.039059364451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 3.814277857714 -2.187792945104 -3.039059364451 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 3.814277857714 -2.187792945104 -3.039059364451 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 5.771896185212 -2.149127452914 -0.343848805780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 5.771896185212 -2.149127452914 -0.343848805780 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 5.771896185212 -2.149127452914 -0.343848805780 0.1100000000D+01 0.1000000000D+01 Atom C19 Shell 63 S 6 bf 171 - 171 -4.542929923237 0.000210279441 0.619998449394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 64 SP 3 bf 172 - 175 -4.542929923237 0.000210279441 0.619998449394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 65 SP 1 bf 176 - 179 -4.542929923237 0.000210279441 0.619998449394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 66 D 1 bf 180 - 185 -4.542929923237 0.000210279441 0.619998449394 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -4.228759174172 0.000418118147 2.670719800171 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -4.228759174172 0.000418118147 2.670719800171 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -4.228759174172 0.000418118147 2.670719800171 0.1100000000D+01 0.1000000000D+01 Atom O21 Shell 70 S 6 bf 191 - 191 -3.305709434793 -2.200086796951 -0.460654667780 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 71 SP 3 bf 192 - 195 -3.305709434793 -2.200086796951 -0.460654667780 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 72 SP 1 bf 196 - 199 -3.305709434793 -2.200086796951 -0.460654667780 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 73 D 1 bf 200 - 205 -3.305709434793 -2.200086796951 -0.460654667780 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 74 S 6 bf 206 - 206 -3.305351840005 2.200166959604 -0.461038282184 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 75 SP 3 bf 207 - 210 -3.305351840005 2.200166959604 -0.461038282184 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 76 SP 1 bf 211 - 214 -3.305351840005 2.200166959604 -0.461038282184 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 77 D 1 bf 215 - 220 -3.305351840005 2.200166959604 -0.461038282184 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -6.518700956123 0.000299292586 -0.008479108976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -6.518700956123 0.000299292586 -0.008479108976 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -6.518700956123 0.000299292586 -0.008479108976 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6041503682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.502789739 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16434 -19.16432 -10.28708 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08262 -0.99367 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52749 -0.50044 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44237 -0.42494 -0.41079 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36018 -0.35573 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31905 -0.27367 -0.19920 Alpha occ. eigenvalues -- -0.18732 Alpha virt. eigenvalues -- 0.00511 0.01802 0.07794 0.10056 0.10619 Alpha virt. eigenvalues -- 0.11317 0.12915 0.13646 0.14022 0.14520 Alpha virt. eigenvalues -- 0.16555 0.17081 0.17670 0.18568 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20464 0.24239 0.24287 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31138 0.32556 0.35943 0.43197 Alpha virt. eigenvalues -- 0.46480 0.47450 0.49326 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56332 0.56647 0.57232 Alpha virt. eigenvalues -- 0.58066 0.60219 0.63131 0.64816 0.65668 Alpha virt. eigenvalues -- 0.68538 0.69456 0.71990 0.73729 0.76394 Alpha virt. eigenvalues -- 0.76607 0.78926 0.80246 0.82112 0.82673 Alpha virt. eigenvalues -- 0.83232 0.83318 0.84296 0.84890 0.86848 Alpha virt. eigenvalues -- 0.86987 0.87585 0.87856 0.89255 0.92218 Alpha virt. eigenvalues -- 0.92835 0.92963 0.95236 0.96913 1.02313 Alpha virt. eigenvalues -- 1.04772 1.06963 1.10424 1.12721 1.13630 Alpha virt. eigenvalues -- 1.17156 1.20900 1.21395 1.23386 1.27719 Alpha virt. eigenvalues -- 1.30262 1.35070 1.37196 1.37800 1.40940 Alpha virt. eigenvalues -- 1.41755 1.44789 1.47903 1.55655 1.60163 Alpha virt. eigenvalues -- 1.60214 1.61097 1.65221 1.67924 1.69249 Alpha virt. eigenvalues -- 1.70469 1.71425 1.76482 1.81356 1.84069 Alpha virt. eigenvalues -- 1.84406 1.87431 1.89654 1.91117 1.91384 Alpha virt. eigenvalues -- 1.91685 1.93294 1.93760 1.95457 1.97496 Alpha virt. eigenvalues -- 1.98477 2.01524 2.02019 2.02234 2.04663 Alpha virt. eigenvalues -- 2.06393 2.08325 2.09823 2.15816 2.18578 Alpha virt. eigenvalues -- 2.19183 2.24728 2.25161 2.26399 2.28993 Alpha virt. eigenvalues -- 2.30834 2.32404 2.33481 2.36015 2.38981 Alpha virt. eigenvalues -- 2.39850 2.41653 2.41964 2.45534 2.45805 Alpha virt. eigenvalues -- 2.46401 2.47998 2.48734 2.51259 2.53068 Alpha virt. eigenvalues -- 2.55606 2.56895 2.57183 2.58731 2.59177 Alpha virt. eigenvalues -- 2.61363 2.62276 2.64053 2.69674 2.73211 Alpha virt. eigenvalues -- 2.73551 2.75778 2.76209 2.77372 2.77859 Alpha virt. eigenvalues -- 2.79956 2.84721 2.86186 2.89291 2.92138 Alpha virt. eigenvalues -- 2.96396 2.97689 3.06257 3.09974 3.11277 Alpha virt. eigenvalues -- 3.21657 3.25732 3.25765 3.28149 3.29236 Alpha virt. eigenvalues -- 3.32460 3.34407 3.38648 3.39552 3.47324 Alpha virt. eigenvalues -- 3.52774 3.68845 3.76762 4.06932 4.22723 Alpha virt. eigenvalues -- 4.25999 4.38128 4.42789 4.53419 4.54759 Alpha virt. eigenvalues -- 4.60412 4.70808 4.82272 5.07897 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16434 -19.16432 -10.28708 -10.24316 -10.24262 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00017 2 2S -0.00007 0.00005 -0.00015 -0.00024 -0.00049 3 2PX 0.00002 -0.00005 0.00008 0.00004 0.00000 4 2PY -0.00001 -0.00002 -0.00003 -0.00004 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00014 0.00015 6 3S 0.00074 -0.00050 0.00145 -0.00012 0.00144 7 3PX -0.00007 0.00005 -0.00008 -0.00005 -0.00036 8 3PY 0.00022 -0.00021 -0.00029 0.00035 0.00183 9 3PZ -0.00021 0.00019 -0.00040 -0.00017 0.00014 10 4XX -0.00004 0.00006 -0.00010 -0.00014 -0.00018 11 4YY -0.00003 0.00005 -0.00006 -0.00014 -0.00018 12 4ZZ -0.00002 0.00004 -0.00004 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00003 -0.00007 -0.00010 14 4XZ 0.00000 0.00002 -0.00003 0.00007 0.00005 15 4YZ -0.00001 0.00001 0.00000 0.00006 0.00000 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00008 -0.00021 17 2S 0.00003 -0.00010 0.00018 -0.00048 -0.00105 18 2PX 0.00000 -0.00007 -0.00002 0.00005 -0.00003 19 2PY -0.00001 0.00000 0.00003 -0.00003 -0.00008 20 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 21 3S -0.00039 0.00088 -0.00132 0.00205 0.00457 22 3PX 0.00006 0.00030 0.00036 -0.00117 -0.00166 23 3PY -0.00019 0.00031 -0.00064 0.00035 0.00128 24 3PZ -0.00003 -0.00040 -0.00048 -0.00009 0.00025 25 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 26 4YY -0.00001 0.00001 0.00006 -0.00024 -0.00032 27 4ZZ 0.00001 0.00002 0.00005 -0.00012 -0.00019 28 4XY 0.00000 0.00001 0.00003 -0.00010 -0.00016 29 4XZ 0.00001 -0.00001 0.00003 0.00011 0.00014 30 4YZ 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00021 32 2S -0.00011 0.00001 0.00018 -0.00048 0.00105 33 2PX -0.00007 -0.00002 -0.00002 0.00005 0.00003 34 2PY 0.00000 0.00001 -0.00003 0.00003 -0.00008 35 2PZ 0.00002 0.00000 0.00000 -0.00004 0.00014 36 3S 0.00094 -0.00021 -0.00131 0.00204 -0.00456 37 3PX 0.00029 0.00011 0.00036 -0.00117 0.00166 38 3PY -0.00034 0.00012 0.00064 -0.00034 0.00128 39 3PZ -0.00038 -0.00011 -0.00048 -0.00008 -0.00025 40 4XX 0.00005 -0.00001 0.00004 -0.00004 0.00007 41 4YY 0.00001 -0.00001 0.00006 -0.00024 0.00032 42 4ZZ 0.00002 0.00001 0.00005 -0.00012 0.00019 43 4XY -0.00001 0.00000 -0.00003 0.00010 -0.00016 44 4XZ -0.00001 0.00001 0.00003 0.00011 -0.00014 45 4YZ 0.00002 0.00001 0.00001 0.00002 -0.00004 46 4 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00017 47 2S 0.00006 -0.00006 -0.00015 -0.00024 0.00049 48 2PX -0.00006 0.00001 0.00008 0.00004 0.00000 49 2PY 0.00002 0.00001 0.00003 0.00004 0.00004 50 2PZ -0.00003 0.00000 -0.00001 0.00014 -0.00015 51 3S -0.00064 0.00062 0.00145 -0.00012 -0.00144 52 3PX 0.00006 -0.00005 -0.00008 -0.00005 0.00036 53 3PY 0.00025 -0.00018 0.00029 -0.00035 0.00183 54 3PZ 0.00023 -0.00017 -0.00039 -0.00017 -0.00014 55 4XX 0.00006 -0.00003 -0.00010 -0.00014 0.00018 56 4YY 0.00006 -0.00001 -0.00006 -0.00014 0.00018 57 4ZZ 0.00004 -0.00002 -0.00004 -0.00014 0.00013 58 4XY -0.00001 0.00001 -0.00003 0.00007 -0.00010 59 4XZ 0.00002 0.00000 -0.00003 0.00007 -0.00005 60 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00000 61 5 H 1S -0.00002 0.00002 -0.00004 0.00011 0.00002 62 2S 0.00002 -0.00002 -0.00025 0.00002 0.00008 63 3PX 0.00001 -0.00002 0.00002 0.00005 0.00007 64 3PY -0.00001 0.00000 0.00000 0.00003 -0.00003 65 3PZ 0.00000 -0.00001 0.00004 -0.00003 -0.00004 66 6 H 1S 0.00003 -0.00001 -0.00004 0.00011 -0.00002 67 2S -0.00003 0.00001 -0.00025 0.00002 -0.00008 68 3PX -0.00002 0.00001 0.00002 0.00005 -0.00007 69 3PY 0.00000 0.00001 0.00000 -0.00003 -0.00003 70 3PZ -0.00002 0.00000 0.00004 -0.00003 0.00004 71 7 C 1S -0.00001 0.00000 -0.00015 0.70204 0.70252 72 2S 0.00006 0.00024 -0.00044 0.03469 0.03580 73 2PX 0.00007 -0.00026 -0.00001 -0.00031 -0.00025 74 2PY 0.00000 -0.00017 -0.00014 -0.00025 0.00010 75 2PZ -0.00003 0.00015 -0.00001 0.00051 0.00059 76 3S 0.00030 -0.00200 0.00103 -0.00810 -0.02137 77 3PX -0.00061 0.00109 -0.00074 -0.00014 0.00021 78 3PY -0.00009 0.00076 0.00052 0.00073 -0.00544 79 3PZ 0.00047 -0.00071 0.00078 -0.00112 -0.00373 80 4XX -0.00005 0.00013 0.00006 -0.00630 -0.00601 81 4YY -0.00013 0.00010 -0.00004 -0.00632 -0.00557 82 4ZZ -0.00005 0.00007 -0.00006 -0.00625 -0.00592 83 4XY 0.00002 0.00008 -0.00004 0.00006 -0.00008 84 4XZ 0.00003 -0.00008 -0.00015 -0.00019 -0.00018 85 4YZ -0.00003 -0.00005 0.00000 0.00016 0.00011 86 8 H 1S 0.00007 0.00009 0.00006 -0.00027 -0.00019 87 2S 0.00013 0.00007 0.00034 0.00153 0.00037 88 3PX 0.00002 0.00001 0.00002 0.00007 0.00015 89 3PY 0.00003 -0.00004 0.00001 -0.00010 -0.00004 90 3PZ 0.00003 -0.00003 -0.00001 -0.00005 -0.00017 91 9 C 1S 0.00000 0.00000 -0.00015 0.70215 -0.70241 92 2S 0.00022 0.00010 -0.00044 0.03469 -0.03580 93 2PX -0.00027 0.00001 -0.00001 -0.00031 0.00025 94 2PY 0.00017 0.00003 0.00014 0.00025 0.00010 95 2PZ 0.00016 0.00000 -0.00001 0.00051 -0.00059 96 3S -0.00202 -0.00011 0.00103 -0.00810 0.02137 97 3PX 0.00119 -0.00038 -0.00074 -0.00014 -0.00021 98 3PY -0.00076 -0.00007 -0.00052 -0.00073 -0.00544 99 3PZ -0.00079 0.00032 0.00078 -0.00112 0.00373 100 4XX 0.00014 -0.00002 0.00006 -0.00630 0.00601 101 4YY 0.00012 -0.00010 -0.00004 -0.00632 0.00557 102 4ZZ 0.00008 -0.00003 -0.00006 -0.00625 0.00592 103 4XY -0.00008 -0.00004 0.00004 -0.00006 -0.00008 104 4XZ -0.00009 0.00002 -0.00015 -0.00019 0.00018 105 4YZ 0.00004 0.00004 0.00000 -0.00016 0.00011 106 10 H 1S 0.00007 0.00008 0.00006 -0.00027 0.00019 107 2S 0.00004 0.00014 0.00034 0.00153 -0.00037 108 3PX 0.00001 0.00002 0.00002 0.00007 -0.00015 109 3PY 0.00005 -0.00002 -0.00001 0.00010 -0.00004 110 3PZ -0.00003 0.00002 -0.00001 -0.00005 0.00017 111 11 H 1S 0.00001 0.00001 0.00001 -0.00008 0.00012 112 2S 0.00003 -0.00002 -0.00017 -0.00013 0.00014 113 3PX -0.00004 -0.00001 -0.00003 0.00006 -0.00011 114 3PY 0.00000 0.00000 0.00001 -0.00005 0.00004 115 3PZ 0.00002 0.00001 0.00002 0.00000 -0.00002 116 12 H 1S 0.00000 0.00001 0.00001 -0.00008 -0.00012 117 2S -0.00003 0.00003 -0.00017 -0.00013 -0.00014 118 3PX 0.00000 -0.00004 -0.00003 0.00006 0.00011 119 3PY 0.00001 0.00000 -0.00001 0.00005 0.00004 120 3PZ 0.00000 0.00002 0.00002 0.00000 0.00001 121 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 122 2S 0.00015 -0.00002 -0.00005 -0.00012 0.00012 123 2PX -0.00001 0.00001 0.00001 0.00012 -0.00014 124 2PY -0.00001 -0.00002 0.00004 0.00003 0.00002 125 2PZ -0.00003 0.00000 0.00002 0.00006 -0.00001 126 3S -0.00108 0.00020 0.00009 0.00030 0.00023 127 3PX 0.00056 -0.00015 -0.00024 -0.00041 0.00058 128 3PY 0.00004 -0.00016 -0.00021 0.00006 -0.00022 129 3PZ -0.00014 0.00000 0.00009 -0.00038 0.00060 130 4XX 0.00002 -0.00001 0.00000 -0.00007 0.00005 131 4YY 0.00003 0.00000 -0.00004 -0.00006 0.00005 132 4ZZ 0.00004 0.00000 -0.00002 -0.00003 0.00005 133 4XY 0.00001 0.00001 0.00001 -0.00006 0.00000 134 4XZ 0.00003 0.00000 -0.00002 0.00001 0.00000 135 4YZ -0.00001 0.00000 -0.00001 0.00001 -0.00005 136 14 H 1S 0.00007 -0.00001 -0.00001 -0.00006 0.00007 137 2S -0.00003 0.00000 0.00007 -0.00039 0.00028 138 3PX -0.00001 0.00001 0.00002 0.00004 -0.00003 139 3PY 0.00000 0.00000 0.00001 0.00001 0.00002 140 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 141 15 H 1S 0.00001 0.00001 0.00002 0.00003 -0.00007 142 2S -0.00011 0.00005 0.00009 0.00044 -0.00052 143 3PX 0.00000 0.00000 -0.00001 -0.00006 0.00005 144 3PY 0.00001 0.00001 0.00001 -0.00002 0.00002 145 3PZ 0.00001 0.00000 -0.00002 0.00001 -0.00001 146 16 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00006 147 2S -0.00005 0.00014 -0.00005 -0.00012 -0.00012 148 2PX 0.00001 -0.00001 0.00001 0.00012 0.00014 149 2PY 0.00002 0.00001 -0.00004 -0.00003 0.00002 150 2PZ 0.00000 -0.00003 0.00002 0.00006 0.00001 151 3S 0.00041 -0.00102 0.00009 0.00029 -0.00022 152 3PX -0.00025 0.00052 -0.00024 -0.00041 -0.00058 153 3PY 0.00017 -0.00001 0.00021 -0.00006 -0.00022 154 3PZ 0.00002 -0.00014 0.00009 -0.00039 -0.00060 155 4XX -0.00001 0.00001 0.00000 -0.00007 -0.00005 156 4YY 0.00000 0.00003 -0.00004 -0.00006 -0.00005 157 4ZZ 0.00000 0.00004 -0.00002 -0.00003 -0.00005 158 4XY -0.00001 -0.00002 -0.00001 0.00006 0.00000 159 4XZ 0.00000 0.00003 -0.00002 0.00001 0.00000 160 4YZ 0.00000 0.00001 0.00001 -0.00001 -0.00005 161 17 H 1S -0.00002 0.00007 -0.00001 -0.00006 -0.00007 162 2S 0.00001 -0.00003 0.00007 -0.00039 -0.00028 163 3PX 0.00001 -0.00001 0.00002 0.00004 0.00003 164 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00002 165 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 166 18 H 1S 0.00001 0.00001 0.00002 0.00003 0.00007 167 2S 0.00007 -0.00010 0.00009 0.00044 0.00052 168 3PX 0.00000 0.00000 -0.00001 -0.00006 -0.00005 169 3PY 0.00000 -0.00001 -0.00001 0.00002 0.00002 170 3PZ -0.00001 0.00001 -0.00002 0.00001 0.00001 171 19 C 1S 0.00002 0.00002 0.99310 0.00002 0.00000 172 2S 0.00015 0.00019 0.04846 -0.00067 0.00000 173 2PX 0.00010 0.00012 0.00072 0.00005 0.00000 174 2PY 0.00031 -0.00026 0.00000 0.00000 0.00013 175 2PZ -0.00010 -0.00013 -0.00055 -0.00008 0.00000 176 3S -0.00167 -0.00205 -0.01423 0.00305 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0.365549 -0.029303 -0.000071 0.004988 14 H 0.000785 0.002126 -0.038673 0.004201 0.000016 -0.000184 15 H 0.002387 0.002225 -0.033614 -0.006434 0.000005 -0.000014 16 C -0.029300 0.365496 -0.040425 -0.027814 0.004988 -0.000072 17 H 0.004202 -0.038660 0.002130 0.000784 -0.000184 0.000016 18 H -0.006440 -0.033610 0.002219 0.002390 -0.000014 0.000005 19 C -0.000284 0.000280 0.000282 -0.000287 -0.000266 -0.000265 20 H -0.000762 0.001388 0.001386 -0.000762 0.001079 0.001077 21 O 0.003014 -0.032856 -0.000129 0.002970 0.000171 -0.000045 22 O 0.002980 -0.000132 -0.032835 0.003014 -0.000045 0.000170 23 H 0.000448 -0.000129 -0.000129 0.000447 -0.000004 -0.000004 7 8 9 10 11 12 1 C -0.021849 0.000162 -0.035859 0.001377 0.006851 -0.035720 2 C 0.160525 -0.033454 -0.014102 0.002185 0.000252 0.372724 3 C -0.014095 0.002185 0.160470 -0.033445 0.372726 0.000252 4 C -0.035828 0.001375 -0.021824 0.000157 -0.035718 0.006851 5 H 0.000471 -0.000177 0.000555 0.000013 -0.000147 -0.007881 6 H 0.000555 0.000013 0.000472 -0.000177 -0.007881 -0.000147 7 C 4.871873 0.380607 0.469833 -0.040081 0.001730 -0.014281 8 H 0.380607 0.592148 -0.040074 -0.001580 -0.000063 -0.001184 9 C 0.469833 -0.040074 4.871795 0.380612 -0.014268 0.001732 10 H -0.040081 -0.001580 0.380612 0.592126 -0.001181 -0.000063 11 H 0.001730 -0.000063 -0.014268 -0.001181 0.638540 -0.000004 12 H -0.014281 -0.001184 0.001732 -0.000063 -0.000004 0.638531 13 C -0.012406 0.000164 -0.024578 -0.003419 -0.049690 0.005548 14 H 0.000667 -0.000561 -0.006932 0.008106 -0.001872 -0.000183 15 H 0.000513 0.000024 0.002816 -0.000322 -0.001199 -0.000125 16 C -0.024624 -0.003412 -0.012415 0.000167 0.005548 -0.049679 17 H -0.006925 0.008101 0.000667 -0.000560 -0.000183 -0.001874 18 H 0.002818 -0.000322 0.000512 0.000024 -0.000125 -0.001198 19 C -0.051624 0.005374 -0.051621 0.005375 -0.000111 -0.000111 20 H 0.003621 -0.000342 0.003627 -0.000342 -0.000002 -0.000002 21 O 0.222178 -0.033634 -0.036900 0.002067 -0.000021 0.001618 22 O -0.036899 0.002067 0.222194 -0.033628 0.001615 -0.000021 23 H 0.003993 0.000056 0.003989 0.000056 0.000001 0.000001 13 14 15 16 17 18 1 C -0.027822 0.000785 0.002387 -0.029300 0.004202 -0.006440 2 C -0.040412 0.002126 0.002225 0.365496 -0.038660 -0.033610 3 C 0.365549 -0.038673 -0.033614 -0.040425 0.002130 0.002219 4 C -0.029303 0.004201 -0.006434 -0.027814 0.000784 0.002390 5 H -0.000071 0.000016 0.000005 0.004988 -0.000184 -0.000014 6 H 0.004988 -0.000184 -0.000014 -0.000072 0.000016 0.000005 7 C -0.012406 0.000667 0.000513 -0.024624 -0.006925 0.002818 8 H 0.000164 -0.000561 0.000024 -0.003412 0.008101 -0.000322 9 C -0.024578 -0.006932 0.002816 -0.012415 0.000667 0.000512 10 H -0.003419 0.008106 -0.000322 0.000167 -0.000560 0.000024 11 H -0.049690 -0.001872 -0.001199 0.005548 -0.000183 -0.000125 12 H 0.005548 -0.000183 -0.000125 -0.049679 -0.001874 -0.001198 13 C 4.977381 0.366959 0.372295 0.338310 -0.030956 -0.035479 14 H 0.366959 0.662863 -0.042994 -0.030951 -0.013834 0.005078 15 H 0.372295 -0.042994 0.644030 -0.035484 0.005076 -0.012782 16 C 0.338310 -0.030951 -0.035484 4.977450 0.366961 0.372287 17 H -0.030956 -0.013834 0.005076 0.366961 0.662833 -0.042983 18 H -0.035479 0.005078 -0.012782 0.372287 -0.042983 0.644020 19 C -0.000023 -0.000011 0.000001 -0.000023 -0.000011 0.000001 20 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 21 O 0.000272 -0.000006 -0.000001 0.000799 0.000192 -0.000044 22 O 0.000797 0.000192 -0.000044 0.000272 -0.000006 -0.000001 23 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 19 20 21 22 23 1 C -0.000284 -0.000762 0.003014 0.002980 0.000448 2 C 0.000280 0.001388 -0.032856 -0.000132 -0.000129 3 C 0.000282 0.001386 -0.000129 -0.032835 -0.000129 4 C -0.000287 -0.000762 0.002970 0.003014 0.000447 5 H -0.000266 0.001079 0.000171 -0.000045 -0.000004 6 H -0.000265 0.001077 -0.000045 0.000170 -0.000004 7 C -0.051624 0.003621 0.222178 -0.036899 0.003993 8 H 0.005374 -0.000342 -0.033634 0.002067 0.000056 9 C -0.051621 0.003627 -0.036900 0.222194 0.003989 10 H 0.005375 -0.000342 0.002067 -0.033628 0.000056 11 H -0.000111 -0.000002 -0.000021 0.001615 0.000001 12 H -0.000111 -0.000002 0.001618 -0.000021 0.000001 13 C -0.000023 -0.000039 0.000272 0.000797 0.000005 14 H -0.000011 -0.000003 -0.000006 0.000192 0.000000 15 H 0.000001 0.000002 -0.000001 -0.000044 0.000000 16 C -0.000023 -0.000039 0.000799 0.000272 0.000005 17 H -0.000011 -0.000003 0.000192 -0.000006 0.000000 18 H 0.000001 0.000002 -0.000044 -0.000001 0.000000 19 C 4.552300 0.372106 0.249502 0.249476 0.366013 20 H 0.372106 0.656593 -0.044557 -0.044558 -0.061515 21 O 0.249502 -0.044557 8.254187 -0.040781 -0.037271 22 O 0.249476 -0.044558 -0.040781 8.254144 -0.037266 23 H 0.366013 -0.061515 -0.037271 -0.037266 0.652134 Mulliken charges: 1 1 C -0.059684 2 C -0.127627 3 C -0.127653 4 C -0.059624 5 H 0.077637 6 H 0.077641 7 C 0.139228 8 H 0.122525 9 C 0.139299 10 H 0.122533 11 H 0.085201 12 H 0.085215 13 C -0.178069 14 H 0.085214 15 H 0.103640 16 C -0.178045 17 H 0.085218 18 H 0.103643 19 C 0.303928 20 H 0.112048 21 O -0.510727 22 O -0.510708 23 H 0.109168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017953 2 C -0.042412 3 C -0.042452 4 C 0.018017 7 C 0.261753 9 C 0.261832 13 C 0.010784 16 C 0.010816 19 C 0.525144 21 O -0.510727 22 O -0.510708 Electronic spatial extent (au): = 1410.8970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4524 Y= 0.0000 Z= -0.6675 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5636 YY= -66.3125 ZZ= -62.8137 XY= -0.0009 XZ= -3.8591 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0003 YY= -1.7493 ZZ= 1.7496 XY= -0.0009 XZ= -3.8591 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3103 YYY= -0.0003 ZZZ= -3.1568 XYY= 4.4023 XXY= 0.0030 XXZ= 2.2289 XZZ= -9.7460 YZZ= 0.0012 YYZ= -2.9915 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5471 YYYY= -455.7542 ZZZZ= -374.9797 XXXY= -0.0100 XXXZ= -9.6084 YYYX= 0.0036 YYYZ= 0.0011 ZZZX= -10.5044 ZZZY= 0.0021 XXYY= -266.5232 XXZZ= -239.5327 YYZZ= -133.5069 XXYZ= -0.0021 YYXZ= -2.6788 ZZXY= -0.0007 N-N= 6.586041503682D+02 E-N=-2.482320554649D+03 KE= 4.958067603347D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164341 29.027156 2 O -19.164323 29.027181 3 O -10.287078 15.890435 4 O -10.243159 15.883099 5 O -10.242624 15.894419 6 O -10.187547 15.881713 7 O -10.187522 15.889402 8 O -10.187294 15.886666 9 O -10.187150 15.892877 10 O -10.169372 15.877411 11 O -10.168864 15.886873 12 O -1.082620 2.283506 13 O -0.993668 2.767583 14 O -0.837541 1.391249 15 O -0.757807 1.706588 16 O -0.738287 1.484485 17 O -0.734100 1.514161 18 O -0.638441 1.882481 19 O -0.607961 1.658103 20 O -0.604912 1.481601 21 O -0.588770 1.406878 22 O -0.527487 1.218866 23 O -0.500444 1.094782 24 O -0.491321 1.127104 25 O -0.472884 1.381342 26 O -0.455333 1.075444 27 O -0.442374 1.574428 28 O -0.424936 1.491150 29 O -0.410795 1.470399 30 O -0.398492 1.222493 31 O -0.392356 1.411958 32 O -0.383623 1.609704 33 O -0.360178 1.502546 34 O -0.355731 1.402195 35 O -0.342245 2.171819 36 O -0.331783 1.817723 37 O -0.322944 1.588405 38 O -0.319051 1.388873 39 O -0.273667 1.540554 40 O -0.199204 1.475873 41 O -0.187319 1.723854 42 V 0.005110 1.530341 43 V 0.018019 1.556139 44 V 0.077943 0.905139 45 V 0.100561 1.306250 46 V 0.106194 1.772601 47 V 0.113169 0.960629 48 V 0.129146 1.426342 49 V 0.136457 1.018896 50 V 0.140217 1.628317 51 V 0.145196 1.327041 52 V 0.165552 1.513926 53 V 0.170814 1.266038 54 V 0.176701 2.078384 55 V 0.185681 1.317800 56 V 0.193729 1.258117 57 V 0.201068 1.190124 58 V 0.204644 1.849894 59 V 0.242392 1.300958 60 V 0.242870 1.337586 61 V 0.244972 1.466510 62 V 0.307471 1.656607 63 V 0.311375 1.472369 64 V 0.325563 1.966099 65 V 0.359434 2.342554 66 V 0.431974 1.978487 67 V 0.464798 1.743783 68 V 0.474498 1.906547 69 V 0.493257 1.725586 70 V 0.503021 2.070216 71 V 0.522130 2.198751 72 V 0.534551 2.520458 73 V 0.534749 1.826238 74 V 0.563317 1.875080 75 V 0.566466 2.033285 76 V 0.572317 1.999228 77 V 0.580660 2.321432 78 V 0.602193 2.010132 79 V 0.631310 2.007451 80 V 0.648159 2.587667 81 V 0.656678 2.533253 82 V 0.685384 2.481117 83 V 0.694555 2.246596 84 V 0.719897 2.403198 85 V 0.737289 2.507752 86 V 0.763943 2.406884 87 V 0.766074 2.520508 88 V 0.789262 2.660567 89 V 0.802460 2.455126 90 V 0.821121 2.415185 91 V 0.826725 2.499635 92 V 0.832318 2.668291 93 V 0.833179 2.434250 94 V 0.842956 2.590356 95 V 0.848900 2.382478 96 V 0.868476 2.315911 97 V 0.869873 2.561761 98 V 0.875849 2.689721 99 V 0.878564 2.368929 100 V 0.892553 2.686256 101 V 0.922183 2.435461 102 V 0.928350 2.434904 103 V 0.929635 2.622418 104 V 0.952361 2.549664 105 V 0.969125 2.445681 106 V 1.023133 2.652607 107 V 1.047718 2.384275 108 V 1.069633 2.852732 109 V 1.104237 2.749358 110 V 1.127211 2.476444 111 V 1.136299 2.586998 112 V 1.171559 2.519766 113 V 1.208996 2.389594 114 V 1.213952 2.826806 115 V 1.233860 2.401970 116 V 1.277191 2.459742 117 V 1.302616 2.557950 118 V 1.350701 3.031985 119 V 1.371958 2.452285 120 V 1.377999 2.664997 121 V 1.409399 2.545352 122 V 1.417553 2.593566 123 V 1.447887 2.604570 124 V 1.479027 2.632448 125 V 1.556554 2.912253 126 V 1.601630 2.723049 127 V 1.602139 2.757584 128 V 1.610968 2.773535 129 V 1.652209 2.783739 130 V 1.679244 2.705713 131 V 1.692491 2.894824 132 V 1.704685 2.741143 133 V 1.714245 2.904647 134 V 1.764819 2.989392 135 V 1.813560 3.108206 136 V 1.840691 3.090804 137 V 1.844055 3.094502 138 V 1.874313 3.115400 139 V 1.896542 3.152691 140 V 1.911168 3.697396 141 V 1.913844 3.140724 142 V 1.916853 3.289089 143 V 1.932938 3.190546 144 V 1.937598 3.085421 145 V 1.954571 3.347455 146 V 1.974965 3.263414 147 V 1.984769 3.181052 148 V 2.015243 3.246110 149 V 2.020187 3.229179 150 V 2.022339 3.206032 151 V 2.046630 3.427224 152 V 2.063927 3.339570 153 V 2.083250 3.302348 154 V 2.098228 3.347057 155 V 2.158155 3.322347 156 V 2.185776 3.554122 157 V 2.191830 3.406735 158 V 2.247284 3.399047 159 V 2.251606 3.607977 160 V 2.263989 3.230055 161 V 2.289934 3.549716 162 V 2.308341 3.484426 163 V 2.324044 3.705555 164 V 2.334807 3.472519 165 V 2.360149 3.516334 166 V 2.389806 3.472418 167 V 2.398497 3.592787 168 V 2.416527 3.556895 169 V 2.419639 3.510140 170 V 2.455338 3.575356 171 V 2.458051 3.577091 172 V 2.464011 3.622877 173 V 2.479977 3.545828 174 V 2.487336 3.749579 175 V 2.512590 3.676356 176 V 2.530679 3.767174 177 V 2.556063 3.677604 178 V 2.568950 3.807786 179 V 2.571831 3.870358 180 V 2.587310 3.620642 181 V 2.591772 3.774654 182 V 2.613634 3.776805 183 V 2.622763 3.947380 184 V 2.640533 3.995427 185 V 2.696743 3.816019 186 V 2.732106 4.004200 187 V 2.735505 4.027282 188 V 2.757781 3.792388 189 V 2.762090 4.057537 190 V 2.773722 3.908386 191 V 2.778587 4.223321 192 V 2.799562 4.026847 193 V 2.847208 4.564193 194 V 2.861859 4.141712 195 V 2.892910 4.119790 196 V 2.921378 4.195116 197 V 2.963962 4.305126 198 V 2.976894 4.355834 199 V 3.062574 4.559067 200 V 3.099744 4.600320 201 V 3.112774 4.964881 202 V 3.216571 4.952945 203 V 3.257319 4.788677 204 V 3.257651 5.046266 205 V 3.281494 4.993414 206 V 3.292361 5.060606 207 V 3.324598 5.024368 208 V 3.344069 5.124776 209 V 3.386475 4.997139 210 V 3.395515 5.017053 211 V 3.473239 5.258961 212 V 3.527740 5.124844 213 V 3.688451 5.937344 214 V 3.767617 5.718664 215 V 4.069316 10.846721 216 V 4.227228 10.056152 217 V 4.259988 10.510112 218 V 4.381275 9.991060 219 V 4.427892 10.274664 220 V 4.534189 10.325405 221 V 4.547589 10.021697 222 V 4.604116 10.379968 223 V 4.708084 10.431080 224 V 4.822723 10.452466 225 V 5.078966 11.711298 Total kinetic energy from orbitals= 4.958067603347D+02 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 -0.004692405 -0.015127515 0.013831619 2 6 0.010719798 -0.001153857 -0.018167727 3 6 0.010726469 0.001159967 -0.018161900 4 6 -0.004693934 0.015124454 0.013844955 5 1 0.001193655 0.000125474 -0.000525481 6 1 0.001191098 -0.000124506 -0.000528499 7 6 0.004625097 0.014868538 0.019949455 8 1 0.000030507 -0.004252735 -0.011462678 9 6 0.004621773 -0.014870959 0.019947270 10 1 0.000038065 0.004246600 -0.011475154 11 1 -0.001742255 0.000278458 0.003662837 12 1 -0.001744467 -0.000283786 0.003661366 13 6 -0.014240754 -0.008974216 -0.000345779 14 1 0.000662068 -0.000046682 0.005431893 15 1 0.006175901 0.002661721 -0.003896780 16 6 -0.014241311 0.008980515 -0.000327997 17 1 0.000664816 0.000044511 0.005428772 18 1 0.006174955 -0.002660944 -0.003903471 19 6 -0.022393817 0.000006638 -0.020996204 20 1 0.008359396 -0.000000465 -0.002544006 21 8 0.003886052 -0.018074541 -0.000490980 22 8 0.003880660 0.018074606 -0.000494321 23 1 0.000798632 -0.000001273 0.007562808 ------------------------------------------------------------------- Cartesian Forces: Max 0.022393817 RMS 0.009248596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015165699 RMS 0.003562926 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00560 0.01045 0.01167 0.02006 0.02138 Eigenvalues --- 0.02225 0.02466 0.03111 0.03539 0.03617 Eigenvalues --- 0.03696 0.04010 0.04074 0.04489 0.04969 Eigenvalues --- 0.05040 0.05544 0.06892 0.06902 0.07077 Eigenvalues --- 0.07086 0.07592 0.07760 0.08286 0.08447 Eigenvalues --- 0.08627 0.08860 0.10096 0.10717 0.10771 Eigenvalues --- 0.11361 0.11389 0.11710 0.13007 0.13569 Eigenvalues --- 0.15283 0.15762 0.16092 0.20100 0.21087 Eigenvalues --- 0.25543 0.28789 0.30811 0.32464 0.32464 Eigenvalues --- 0.32873 0.33060 0.33061 0.33920 0.33999 Eigenvalues --- 0.34902 0.34903 0.35277 0.35278 0.36639 Eigenvalues --- 0.36822 0.36826 0.37616 0.41488 0.41553 Eigenvalues --- 0.42111 0.43694 0.46867 RFO step: Lambda=-1.22418090D-02 EMin= 5.59936654D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859622 RMS(Int)= 0.00124058 Iteration 2 RMS(Cart)= 0.00132852 RMS(Int)= 0.00053276 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00053276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62362 0.01170 0.00000 0.02337 0.02350 2.64713 R2 2.66064 -0.01171 0.00000 -0.02706 -0.02676 2.63388 R3 2.05226 0.00018 0.00000 0.00048 0.00048 2.05274 R4 4.04740 0.00099 0.00000 0.00352 0.00344 4.05084 R5 2.05834 -0.00087 0.00000 -0.00241 -0.00241 2.05594 R6 2.85369 0.00340 0.00000 0.01396 0.01394 2.86764 R7 2.62358 0.01170 0.00000 0.02337 0.02351 2.64708 R8 4.04820 0.00100 0.00000 0.00355 0.00347 4.05167 R9 2.05833 -0.00087 0.00000 -0.00239 -0.00239 2.05593 R10 2.85366 0.00341 0.00000 0.01397 0.01395 2.86761 R11 2.05228 0.00017 0.00000 0.00047 0.00047 2.05275 R12 2.02815 0.00496 0.00000 0.01304 0.01304 2.04119 R13 2.64440 0.00233 0.00000 0.00125 0.00134 2.64574 R14 2.66730 -0.00869 0.00000 -0.01890 -0.01878 2.64851 R15 2.02810 0.00497 0.00000 0.01307 0.01307 2.04117 R16 2.66722 -0.00870 0.00000 -0.01891 -0.01880 2.64842 R17 2.08946 -0.00503 0.00000 -0.01467 -0.01467 2.07480 R18 2.10003 -0.00766 0.00000 -0.02274 -0.02274 2.07729 R19 2.91502 0.00312 0.00000 0.02056 0.02052 2.93554 R20 2.08944 -0.00503 0.00000 -0.01466 -0.01466 2.07478 R21 2.10003 -0.00766 0.00000 -0.02274 -0.02274 2.07729 R22 2.07465 -0.00378 0.00000 -0.01076 -0.01076 2.06389 R23 2.74588 -0.01517 0.00000 -0.04001 -0.04029 2.70559 R24 2.74592 -0.01516 0.00000 -0.04000 -0.04028 2.70563 R25 2.07332 -0.00153 0.00000 -0.00435 -0.00435 2.06897 A1 2.06022 -0.00027 0.00000 -0.00652 -0.00682 2.05340 A2 2.10992 -0.00013 0.00000 -0.00056 -0.00064 2.10928 A3 2.09696 0.00014 0.00000 0.00166 0.00155 2.09852 A4 1.70243 0.00246 0.00000 0.03988 0.04009 1.74252 A5 2.09653 -0.00072 0.00000 -0.01599 -0.01681 2.07972 A6 2.09442 0.00000 0.00000 -0.01252 -0.01383 2.08059 A7 1.71227 0.00003 0.00000 0.01258 0.01263 1.72490 A8 1.66236 0.00107 0.00000 0.01754 0.01791 1.68026 A9 2.01603 -0.00077 0.00000 -0.00059 -0.00137 2.01467 A10 1.70216 0.00247 0.00000 0.03991 0.04012 1.74229 A11 2.09656 -0.00072 0.00000 -0.01598 -0.01681 2.07976 A12 2.09456 0.00000 0.00000 -0.01253 -0.01384 2.08073 A13 1.71231 0.00002 0.00000 0.01257 0.01263 1.72494 A14 1.66217 0.00107 0.00000 0.01753 0.01790 1.68007 A15 2.01603 -0.00077 0.00000 -0.00057 -0.00135 2.01468 A16 2.06027 -0.00027 0.00000 -0.00651 -0.00681 2.05346 A17 2.09695 0.00015 0.00000 0.00165 0.00155 2.09850 A18 2.10990 -0.00013 0.00000 -0.00057 -0.00065 2.10925 A19 1.53330 0.00216 0.00000 0.03916 0.03924 1.57254 A20 1.88261 -0.00063 0.00000 -0.00500 -0.00516 1.87745 A21 1.77887 0.00560 0.00000 0.05414 0.05386 1.83273 A22 2.29948 -0.00326 0.00000 -0.06107 -0.06146 2.23801 A23 1.94728 0.00317 0.00000 0.02357 0.02041 1.96769 A24 1.90617 -0.00308 0.00000 -0.00548 -0.00589 1.90028 A25 1.88249 -0.00064 0.00000 -0.00504 -0.00521 1.87728 A26 1.53285 0.00216 0.00000 0.03923 0.03932 1.57217 A27 1.77891 0.00560 0.00000 0.05413 0.05385 1.83276 A28 2.29962 -0.00325 0.00000 -0.06103 -0.06143 2.23819 A29 1.90623 -0.00308 0.00000 -0.00548 -0.00589 1.90034 A30 1.94740 0.00317 0.00000 0.02356 0.02040 1.96780 A31 1.93891 -0.00145 0.00000 -0.01579 -0.01572 1.92320 A32 1.87877 0.00162 0.00000 0.01538 0.01549 1.89426 A33 1.96890 -0.00146 0.00000 -0.01266 -0.01281 1.95609 A34 1.83854 -0.00055 0.00000 -0.00280 -0.00280 1.83574 A35 1.92712 0.00169 0.00000 0.01165 0.01165 1.93877 A36 1.90606 0.00024 0.00000 0.00542 0.00532 1.91139 A37 1.96889 -0.00146 0.00000 -0.01267 -0.01281 1.95608 A38 1.93895 -0.00144 0.00000 -0.01579 -0.01572 1.92323 A39 1.87871 0.00162 0.00000 0.01539 0.01550 1.89421 A40 1.92710 0.00169 0.00000 0.01165 0.01166 1.93876 A41 1.90607 0.00024 0.00000 0.00543 0.00533 1.91139 A42 1.83858 -0.00055 0.00000 -0.00281 -0.00281 1.83578 A43 1.89744 0.00174 0.00000 0.01459 0.01449 1.91193 A44 1.89739 0.00174 0.00000 0.01459 0.01449 1.91188 A45 2.03079 -0.00760 0.00000 -0.06870 -0.06865 1.96214 A46 1.85874 0.00328 0.00000 0.01540 0.01492 1.87366 A47 1.88611 0.00087 0.00000 0.01537 0.01493 1.90104 A48 1.88612 0.00086 0.00000 0.01536 0.01493 1.90104 A49 1.86977 0.00139 0.00000 -0.00087 -0.00033 1.86944 A50 1.86978 0.00139 0.00000 -0.00087 -0.00033 1.86945 D1 -1.13624 0.00073 0.00000 0.01728 0.01723 -1.11901 D2 -2.95070 -0.00065 0.00000 -0.01835 -0.01786 -2.96856 D3 0.61854 0.00351 0.00000 0.05935 0.05916 0.67770 D4 1.81390 -0.00073 0.00000 -0.01448 -0.01458 1.79932 D5 -0.00056 -0.00211 0.00000 -0.05011 -0.04967 -0.05023 D6 -2.71451 0.00204 0.00000 0.02759 0.02736 -2.68716 D7 -0.00009 0.00000 0.00000 0.00004 0.00003 -0.00006 D8 2.95162 -0.00149 0.00000 -0.03176 -0.03184 2.91978 D9 -2.95170 0.00149 0.00000 0.03179 0.03188 -2.91983 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -2.95452 -0.00342 0.00000 -0.06085 -0.06123 -3.01575 D12 0.99911 -0.00063 0.00000 -0.00957 -0.00957 0.98954 D13 -1.00676 0.00052 0.00000 -0.02608 -0.02594 -1.03270 D14 -0.82490 -0.00355 0.00000 -0.06438 -0.06454 -0.88944 D15 3.12873 -0.00075 0.00000 -0.01311 -0.01288 3.11585 D16 1.12286 0.00039 0.00000 -0.02962 -0.02925 1.09361 D17 1.21258 -0.00411 0.00000 -0.05918 -0.05966 1.15291 D18 -1.11698 -0.00131 0.00000 -0.00791 -0.00800 -1.12498 D19 -3.12285 -0.00017 0.00000 -0.02442 -0.02437 3.13596 D20 -0.58876 -0.00298 0.00000 -0.05445 -0.05409 -0.64284 D21 -2.76339 -0.00298 0.00000 -0.04799 -0.04796 -2.81135 D22 1.51525 -0.00249 0.00000 -0.04509 -0.04498 1.47026 D23 1.18872 0.00057 0.00000 0.00040 0.00060 1.18932 D24 -0.98591 0.00057 0.00000 0.00685 0.00673 -0.97918 D25 -2.99046 0.00106 0.00000 0.00975 0.00971 -2.98075 D26 2.96159 0.00100 0.00000 0.02330 0.02367 2.98526 D27 0.78696 0.00100 0.00000 0.02975 0.02980 0.81676 D28 -1.21759 0.00149 0.00000 0.03266 0.03277 -1.18481 D29 1.13623 -0.00073 0.00000 -0.01732 -0.01727 1.11896 D30 -1.81401 0.00073 0.00000 0.01447 0.01457 -1.79944 D31 2.95058 0.00065 0.00000 0.01833 0.01784 2.96842 D32 0.00034 0.00212 0.00000 0.05012 0.04968 0.05002 D33 -0.61820 -0.00351 0.00000 -0.05941 -0.05921 -0.67742 D34 2.71474 -0.00204 0.00000 -0.02761 -0.02738 2.68737 D35 -0.99953 0.00063 0.00000 0.00965 0.00965 -0.98989 D36 2.95416 0.00342 0.00000 0.06087 0.06125 3.01541 D37 1.00637 -0.00052 0.00000 0.02614 0.02599 1.03236 D38 -3.12914 0.00076 0.00000 0.01318 0.01295 -3.11618 D39 0.82455 0.00355 0.00000 0.06440 0.06456 0.88911 D40 -1.12324 -0.00039 0.00000 0.02967 0.02930 -1.09394 D41 1.11661 0.00132 0.00000 0.00796 0.00806 1.12467 D42 -1.21289 0.00411 0.00000 0.05919 0.05967 -1.15322 D43 3.12251 0.00017 0.00000 0.02445 0.02440 -3.13628 D44 2.76272 0.00298 0.00000 0.04801 0.04798 2.81070 D45 -1.51595 0.00249 0.00000 0.04511 0.04500 -1.47095 D46 0.58809 0.00298 0.00000 0.05446 0.05410 0.64219 D47 0.98564 -0.00057 0.00000 -0.00687 -0.00675 0.97889 D48 2.99015 -0.00107 0.00000 -0.00977 -0.00972 2.98043 D49 -1.18899 -0.00057 0.00000 -0.00041 -0.00062 -1.18961 D50 -0.78719 -0.00100 0.00000 -0.02977 -0.02981 -0.81700 D51 1.21732 -0.00149 0.00000 -0.03266 -0.03278 1.18454 D52 -2.96182 -0.00100 0.00000 -0.02331 -0.02368 -2.98550 D53 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 D54 1.80746 0.00072 0.00000 0.01838 0.01747 1.82493 D55 -1.91981 -0.00473 0.00000 -0.05771 -0.05719 -1.97700 D56 -1.80766 -0.00072 0.00000 -0.01833 -0.01741 -1.82508 D57 -0.00045 0.00000 0.00000 0.00009 0.00009 -0.00036 D58 2.55546 -0.00545 0.00000 -0.07601 -0.07456 2.48090 D59 1.92029 0.00473 0.00000 0.05767 0.05715 1.97744 D60 -2.55568 0.00545 0.00000 0.07610 0.07465 -2.48103 D61 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D62 1.89182 0.00057 0.00000 0.02778 0.02739 1.91921 D63 -2.77829 0.00593 0.00000 0.09810 0.09969 -2.67861 D64 -0.09665 -0.00020 0.00000 0.00980 0.00945 -0.08720 D65 -1.89209 -0.00056 0.00000 -0.02772 -0.02734 -1.91943 D66 0.09628 0.00019 0.00000 -0.00980 -0.00945 0.08684 D67 2.77847 -0.00593 0.00000 -0.09812 -0.09971 2.67876 D68 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D69 2.18149 -0.00169 0.00000 -0.02128 -0.02127 2.16022 D70 -2.08789 -0.00126 0.00000 -0.01498 -0.01488 -2.10278 D71 -2.18067 0.00169 0.00000 0.02127 0.02126 -2.15942 D72 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00042 D73 2.01423 0.00043 0.00000 0.00629 0.00638 2.02060 D74 2.08875 0.00126 0.00000 0.01497 0.01487 2.10363 D75 -2.01333 -0.00043 0.00000 -0.00631 -0.00639 -2.01973 D76 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D77 -1.88894 -0.00385 0.00000 -0.04631 -0.04639 -1.93533 D78 0.15267 0.00081 0.00000 -0.01370 -0.01332 0.13935 D79 2.17552 0.00390 0.00000 0.01940 0.01968 2.19520 D80 1.88911 0.00385 0.00000 0.04631 0.04639 1.93550 D81 -0.15253 -0.00081 0.00000 0.01370 0.01332 -0.13921 D82 -2.17538 -0.00390 0.00000 -0.01941 -0.01969 -2.19507 Item Value Threshold Converged? Maximum Force 0.015166 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.281745 0.001800 NO RMS Displacement 0.048189 0.001200 NO Predicted change in Energy=-7.034079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674007 0.696490 1.496715 2 6 0 -0.997667 1.346956 0.299060 3 6 0 -0.998297 -1.347081 0.298458 4 6 0 -0.674305 -0.697297 1.496366 5 1 0 -0.235665 1.243192 2.326742 6 1 0 -0.236199 -1.244589 2.326131 7 6 0 0.640189 0.700153 -0.923296 8 1 0 0.320254 1.368712 -1.709044 9 6 0 0.640216 -0.699911 -0.923593 10 1 0 0.320075 -1.368291 -1.709391 11 1 0 -0.849691 -2.422084 0.221473 12 1 0 -0.848718 2.421954 0.222655 13 6 0 -2.095791 -0.776325 -0.580446 14 1 0 -2.007502 -1.170904 -1.601217 15 1 0 -3.064417 -1.143564 -0.212667 16 6 0 -2.095635 0.777097 -0.579859 17 1 0 -2.007691 1.172417 -1.600367 18 1 0 -3.064013 1.144260 -0.211358 19 6 0 2.456636 -0.000121 0.262079 20 1 0 2.386856 -0.000269 1.352010 21 8 0 1.788867 1.153511 -0.260497 22 8 0 1.788696 -1.153564 -0.260760 23 1 0 3.493330 -0.000152 -0.090015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400800 0.000000 3 C 2.391060 2.694037 0.000000 4 C 1.393788 2.391041 1.400776 0.000000 5 H 1.086265 2.168619 3.377138 2.155790 0.000000 6 H 2.155781 3.377122 2.168584 1.086266 2.487782 7 C 2.753830 2.143614 2.892834 3.087966 3.409510 8 H 3.423058 2.402055 3.625489 3.941091 4.075827 9 C 3.087881 2.892612 2.144053 2.753938 3.886836 10 H 3.940893 3.625312 2.402085 3.422850 4.839325 11 H 3.373813 3.772742 1.087954 2.151976 4.271234 12 H 2.151972 1.087954 3.772764 3.373795 2.488473 13 C 2.916377 2.547102 1.517474 2.517939 3.998783 14 H 3.855198 3.312165 2.158308 3.405398 4.939243 15 H 3.467253 3.276586 2.138111 2.971966 4.488546 16 C 2.517873 1.517488 2.547101 2.916287 3.482106 17 H 3.405457 2.158340 3.312443 3.855321 4.308975 18 H 2.971555 2.138083 3.276259 3.466751 3.801486 19 C 3.436644 3.707855 3.708394 3.436905 3.613467 20 H 3.142498 3.791927 3.792510 3.142832 3.061685 21 O 3.059806 2.848735 3.785984 3.546728 3.286423 22 O 3.546312 3.785474 2.849124 3.059746 4.066651 23 H 4.513282 4.704798 4.705299 4.513513 4.614328 6 7 8 9 10 6 H 0.000000 7 C 3.887011 0.000000 8 H 4.839588 1.080151 0.000000 9 C 3.409616 1.400064 2.235734 0.000000 10 H 4.075558 2.235818 2.737003 1.080140 0.000000 11 H 2.488464 3.643983 4.412007 2.548898 2.491399 12 H 4.271221 2.548460 2.491440 3.643741 4.411897 13 C 3.482175 3.127798 3.422308 2.758501 2.731547 14 H 4.308944 3.312204 3.446697 2.773340 2.338434 15 H 3.801909 4.198618 4.472882 3.798230 3.707488 16 C 3.998686 2.758369 2.731590 3.128032 3.422599 17 H 4.939381 2.773576 2.338733 3.312860 3.447546 18 H 4.487982 3.798052 3.707655 4.198756 4.473149 19 C 3.613914 2.279249 3.212966 2.279234 3.213017 20 H 3.062296 2.952703 3.938909 2.952731 3.938940 21 O 4.067237 1.401534 2.073987 2.279093 3.258240 22 O 3.286410 2.279099 3.258177 1.401483 2.074003 23 H 4.614734 3.053718 3.816208 3.053649 3.816246 11 12 13 14 15 11 H 0.000000 12 H 4.844039 0.000000 13 C 2.214580 3.525500 0.000000 14 H 2.495632 4.192602 1.097934 0.000000 15 H 2.593859 4.220397 1.099255 1.745247 0.000000 16 C 3.525517 2.214584 1.553422 2.201283 2.182272 17 H 4.192911 2.495590 2.201271 2.343321 2.899336 18 H 4.220116 2.593916 2.182275 2.899639 2.287825 19 C 4.098702 4.097971 4.694352 4.977060 5.658169 20 H 4.197444 4.196612 4.942750 5.422390 5.785474 21 O 4.469806 2.966351 4.349391 4.648962 5.369656 22 O 2.966948 4.469225 3.915833 4.025946 4.853362 23 H 4.982430 4.981741 5.664030 5.823533 6.657813 16 17 18 19 20 16 C 0.000000 17 H 1.097929 0.000000 18 H 1.099253 1.745266 0.000000 19 C 4.694262 4.977325 5.657854 0.000000 20 H 4.942584 5.422523 5.784984 1.092163 0.000000 21 O 3.915741 4.026097 4.853137 1.431736 2.070985 22 O 4.349402 4.649439 5.369471 1.431760 2.070969 23 H 5.663972 5.823856 6.657563 1.094853 1.817614 21 22 23 21 O 0.000000 22 O 2.307075 0.000000 23 H 2.065235 2.065258 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.713427 -0.696547 1.475811 2 6 0 1.005543 -1.346959 0.270045 3 6 0 1.006135 1.347078 0.269542 4 6 0 0.713704 0.697241 1.475515 5 1 0 0.297028 -1.243289 2.317035 6 1 0 0.297524 1.244492 2.316516 7 6 0 -0.663839 -0.700120 -0.908871 8 1 0 -0.364634 -1.368641 -1.702774 9 6 0 -0.663886 0.699944 -0.909106 10 1 0 -0.364487 1.368362 -1.703008 11 1 0 0.855550 2.422084 0.196531 12 1 0 0.854650 -2.421955 0.197530 13 6 0 2.080185 0.776370 -0.637891 14 1 0 1.965129 1.170992 -1.655976 15 1 0 3.058128 1.143604 -0.295648 16 6 0 2.080057 -0.777052 -0.637367 17 1 0 1.965360 -1.172329 -1.655232 18 1 0 3.057778 -1.144221 -0.294428 19 6 0 -2.448551 0.000086 0.323806 20 1 0 -2.350186 0.000189 1.411530 21 8 0 -1.794719 -1.153517 -0.216168 22 8 0 -1.794575 1.153558 -0.216336 23 1 0 -3.494130 0.000122 -0.000954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539536 1.0465353 0.9708985 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.4036289891 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.92D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.000021 -0.013136 -0.000004 Ang= -1.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.511520720 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0094 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 -0.001076611 -0.007698234 0.007127866 2 6 0.011820015 -0.002380192 -0.015761307 3 6 0.011823660 0.002387067 -0.015756029 4 6 -0.001078610 0.007695272 0.007134267 5 1 0.000138794 0.000566048 -0.000155538 6 1 0.000137916 -0.000566706 -0.000155283 7 6 -0.007468359 0.022336794 0.015213526 8 1 0.001296835 -0.004187354 -0.006070008 9 6 -0.007477079 -0.022343983 0.015207395 10 1 0.001304667 0.004190081 -0.006075557 11 1 -0.001485037 -0.000619510 0.002186454 12 1 -0.001485717 0.000619763 0.002185898 13 6 -0.003584548 -0.002034962 0.000774579 14 1 0.000618576 0.000102352 0.000203276 15 1 0.000876813 0.000787135 0.000052965 16 6 -0.003582772 0.002035195 0.000778310 17 1 0.000619263 -0.000102066 0.000202228 18 1 0.000876856 -0.000787563 0.000050909 19 6 -0.008704603 0.000002539 -0.008916546 20 1 0.002781070 -0.000000647 0.002334586 21 8 0.000479405 -0.008075583 -0.001414791 22 8 0.000481918 0.008075413 -0.001415857 23 1 0.002687548 -0.000000862 0.002268658 ------------------------------------------------------------------- Cartesian Forces: Max 0.022343983 RMS 0.006664734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009917776 RMS 0.002078984 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.73D-03 DEPred=-7.03D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1624D+00 Trust test= 1.24D+00 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01045 0.01171 0.02033 0.02143 Eigenvalues --- 0.02146 0.02278 0.02487 0.03178 0.03705 Eigenvalues --- 0.03734 0.03791 0.04235 0.04484 0.04964 Eigenvalues --- 0.05060 0.05576 0.06759 0.06870 0.06896 Eigenvalues --- 0.07227 0.07354 0.08221 0.08294 0.08402 Eigenvalues --- 0.08463 0.09030 0.10337 0.10519 0.10854 Eigenvalues --- 0.11567 0.11739 0.11881 0.13129 0.13347 Eigenvalues --- 0.15195 0.15679 0.16416 0.20030 0.20654 Eigenvalues --- 0.25681 0.28742 0.30434 0.30979 0.32464 Eigenvalues --- 0.32625 0.33061 0.33207 0.33973 0.34580 Eigenvalues --- 0.34902 0.34964 0.35277 0.35278 0.36647 Eigenvalues --- 0.36725 0.36824 0.38225 0.41466 0.41959 Eigenvalues --- 0.42027 0.44537 0.45533 RFO step: Lambda=-9.88036159D-03 EMin= 5.68547685D-03 Quartic linear search produced a step of 0.77967. Iteration 1 RMS(Cart)= 0.04507778 RMS(Int)= 0.00332311 Iteration 2 RMS(Cart)= 0.00334695 RMS(Int)= 0.00199262 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00199261 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00199261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64713 0.00696 0.01832 0.02306 0.04186 2.68899 R2 2.63388 -0.00452 -0.02087 -0.01678 -0.03660 2.59728 R3 2.05274 0.00022 0.00037 0.00099 0.00137 2.05411 R4 4.05084 -0.00992 0.00269 -0.21026 -0.20786 3.84299 R5 2.05594 0.00026 -0.00188 0.00118 -0.00070 2.05524 R6 2.86764 0.00071 0.01087 0.00347 0.01430 2.88194 R7 2.64708 0.00696 0.01833 0.02306 0.04186 2.68894 R8 4.05167 -0.00991 0.00271 -0.21031 -0.20789 3.84378 R9 2.05593 0.00025 -0.00187 0.00118 -0.00069 2.05524 R10 2.86761 0.00071 0.01088 0.00348 0.01431 2.88192 R11 2.05275 0.00022 0.00037 0.00100 0.00136 2.05411 R12 2.04119 0.00144 0.01017 0.00613 0.01630 2.05749 R13 2.64574 0.00917 0.00104 0.03771 0.03939 2.68513 R14 2.64851 -0.00429 -0.01464 -0.01387 -0.02803 2.62048 R15 2.04117 0.00144 0.01019 0.00613 0.01632 2.05749 R16 2.64842 -0.00429 -0.01466 -0.01387 -0.02805 2.62037 R17 2.07480 -0.00018 -0.01144 -0.00072 -0.01215 2.06264 R18 2.07729 -0.00102 -0.01773 -0.00477 -0.02250 2.05479 R19 2.93554 0.00060 0.01600 0.00299 0.01886 2.95441 R20 2.07478 -0.00017 -0.01143 -0.00071 -0.01214 2.06264 R21 2.07729 -0.00102 -0.01773 -0.00477 -0.02250 2.05478 R22 2.06389 0.00215 -0.00839 0.01015 0.00176 2.06565 R23 2.70559 -0.00389 -0.03141 -0.02097 -0.05364 2.65195 R24 2.70563 -0.00389 -0.03141 -0.02097 -0.05364 2.65200 R25 2.06897 0.00181 -0.00339 0.00850 0.00511 2.07408 A1 2.05340 -0.00012 -0.00532 -0.00573 -0.01203 2.04138 A2 2.10928 -0.00050 -0.00050 -0.00328 -0.00376 2.10552 A3 2.09852 0.00057 0.00121 0.00691 0.00805 2.10656 A4 1.74252 0.00089 0.03126 0.01547 0.04732 1.78985 A5 2.07972 -0.00038 -0.01311 -0.01123 -0.02696 2.05276 A6 2.08059 -0.00065 -0.01078 -0.01239 -0.02679 2.05380 A7 1.72490 0.00050 0.00985 0.02481 0.03479 1.75969 A8 1.68026 0.00042 0.01396 0.01170 0.02690 1.70717 A9 2.01467 0.00014 -0.00107 -0.00161 -0.00550 2.00917 A10 1.74229 0.00089 0.03128 0.01551 0.04739 1.78967 A11 2.07976 -0.00038 -0.01310 -0.01123 -0.02696 2.05280 A12 2.08073 -0.00065 -0.01079 -0.01240 -0.02680 2.05392 A13 1.72494 0.00050 0.00984 0.02479 0.03478 1.75972 A14 1.68007 0.00042 0.01395 0.01171 0.02690 1.70697 A15 2.01468 0.00014 -0.00105 -0.00160 -0.00547 2.00921 A16 2.05346 -0.00012 -0.00531 -0.00574 -0.01202 2.04143 A17 2.09850 0.00057 0.00121 0.00691 0.00805 2.10655 A18 2.10925 -0.00050 -0.00051 -0.00329 -0.00377 2.10548 A19 1.57254 0.00202 0.03059 0.04755 0.07929 1.65183 A20 1.87745 -0.00023 -0.00403 0.00868 0.00424 1.88169 A21 1.83273 0.00262 0.04199 0.03094 0.07171 1.90443 A22 2.23801 -0.00250 -0.04792 -0.06115 -0.11096 2.12706 A23 1.96769 0.00216 0.01592 0.01982 0.02310 1.99079 A24 1.90028 -0.00209 -0.00459 -0.01146 -0.01746 1.88282 A25 1.87728 -0.00024 -0.00406 0.00865 0.00419 1.88147 A26 1.57217 0.00203 0.03065 0.04764 0.07945 1.65162 A27 1.83276 0.00262 0.04198 0.03095 0.07171 1.90447 A28 2.23819 -0.00250 -0.04790 -0.06116 -0.11095 2.12724 A29 1.90034 -0.00209 -0.00459 -0.01146 -0.01745 1.88289 A30 1.96780 0.00216 0.01590 0.01981 0.02305 1.99085 A31 1.92320 -0.00032 -0.01225 -0.00360 -0.01569 1.90751 A32 1.89426 0.00014 0.01208 0.00271 0.01508 1.90935 A33 1.95609 0.00004 -0.00998 -0.00525 -0.01583 1.94026 A34 1.83574 0.00031 -0.00218 0.00846 0.00623 1.84197 A35 1.93877 0.00006 0.00908 -0.00067 0.00858 1.94735 A36 1.91139 -0.00021 0.00415 -0.00067 0.00327 1.91466 A37 1.95608 0.00004 -0.00999 -0.00525 -0.01583 1.94025 A38 1.92323 -0.00032 -0.01226 -0.00361 -0.01569 1.90754 A39 1.89421 0.00014 0.01208 0.00271 0.01509 1.90930 A40 1.93876 0.00006 0.00909 -0.00067 0.00859 1.94735 A41 1.91139 -0.00021 0.00415 -0.00068 0.00327 1.91467 A42 1.83578 0.00031 -0.00219 0.00846 0.00623 1.84200 A43 1.91193 0.00072 0.01130 0.01036 0.02156 1.93349 A44 1.91188 0.00072 0.01130 0.01036 0.02155 1.93343 A45 1.96214 -0.00292 -0.05352 -0.03975 -0.09310 1.86904 A46 1.87366 0.00137 0.01164 0.00318 0.01335 1.88701 A47 1.90104 0.00015 0.01164 0.00885 0.01957 1.92061 A48 1.90104 0.00015 0.01164 0.00884 0.01956 1.92060 A49 1.86944 0.00135 -0.00026 0.00883 0.01056 1.88001 A50 1.86945 0.00135 -0.00025 0.00882 0.01056 1.88001 D1 -1.11901 0.00025 0.01343 0.01827 0.03147 -1.08755 D2 -2.96856 -0.00078 -0.01393 -0.01729 -0.02985 -2.99842 D3 0.67770 0.00110 0.04613 0.03784 0.08312 0.76082 D4 1.79932 0.00008 -0.01137 0.00860 -0.00300 1.79631 D5 -0.05023 -0.00095 -0.03873 -0.02696 -0.06432 -0.11455 D6 -2.68716 0.00093 0.02133 0.02816 0.04865 -2.63851 D7 -0.00006 0.00000 0.00003 0.00003 0.00005 0.00000 D8 2.91978 -0.00031 -0.02483 -0.01095 -0.03606 2.88371 D9 -2.91983 0.00031 0.02485 0.01099 0.03612 -2.88370 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D11 -3.01575 -0.00213 -0.04774 -0.04875 -0.09775 -3.11351 D12 0.98954 -0.00020 -0.00746 -0.00472 -0.01248 0.97706 D13 -1.03270 0.00103 -0.02022 -0.01046 -0.03075 -1.06345 D14 -0.88944 -0.00212 -0.05032 -0.04866 -0.09935 -0.98879 D15 3.11585 -0.00019 -0.01004 -0.00463 -0.01407 3.10177 D16 1.09361 0.00104 -0.02281 -0.01037 -0.03235 1.06126 D17 1.15291 -0.00177 -0.04652 -0.04260 -0.09017 1.06275 D18 -1.12498 0.00015 -0.00624 0.00143 -0.00489 -1.12987 D19 3.13596 0.00138 -0.01900 -0.00431 -0.02317 3.11280 D20 -0.64284 -0.00108 -0.04217 -0.03586 -0.07689 -0.71974 D21 -2.81135 -0.00096 -0.03739 -0.02854 -0.06556 -2.87691 D22 1.47026 -0.00123 -0.03507 -0.03821 -0.07282 1.39745 D23 1.18932 0.00005 0.00047 -0.01383 -0.01292 1.17640 D24 -0.97918 0.00017 0.00525 -0.00650 -0.00159 -0.98077 D25 -2.98075 -0.00010 0.00757 -0.01617 -0.00885 -2.98960 D26 2.98526 0.00086 0.01845 0.01983 0.03912 3.02439 D27 0.81676 0.00099 0.02323 0.02716 0.05046 0.86722 D28 -1.18481 0.00071 0.02555 0.01749 0.04320 -1.14161 D29 1.11896 -0.00025 -0.01347 -0.01828 -0.03151 1.08744 D30 -1.79944 -0.00008 0.01136 -0.00859 0.00300 -1.79644 D31 2.96842 0.00078 0.01391 0.01728 0.02983 2.99825 D32 0.05002 0.00095 0.03874 0.02698 0.06434 0.11437 D33 -0.67742 -0.00110 -0.04617 -0.03789 -0.08321 -0.76063 D34 2.68737 -0.00093 -0.02134 -0.02820 -0.04870 2.63867 D35 -0.98989 0.00020 0.00752 0.00478 0.01260 -0.97729 D36 3.01541 0.00213 0.04776 0.04881 0.09783 3.11324 D37 1.03236 -0.00102 0.02026 0.01052 0.03085 1.06320 D38 -3.11618 0.00019 0.01010 0.00469 0.01419 -3.10200 D39 0.88911 0.00212 0.05034 0.04872 0.09942 0.98853 D40 -1.09394 -0.00104 0.02284 0.01042 0.03243 -1.06151 D41 1.12467 -0.00015 0.00628 -0.00137 0.00499 1.12966 D42 -1.15322 0.00177 0.04652 0.04266 0.09022 -1.06300 D43 -3.13628 -0.00138 0.01902 0.00436 0.02324 -3.11304 D44 2.81070 0.00096 0.03740 0.02858 0.06561 2.87631 D45 -1.47095 0.00123 0.03509 0.03825 0.07288 -1.39807 D46 0.64219 0.00108 0.04218 0.03590 0.07694 0.71914 D47 0.97889 -0.00017 -0.00526 0.00649 0.00156 0.98045 D48 2.98043 0.00010 -0.00758 0.01616 0.00882 2.98925 D49 -1.18961 -0.00005 -0.00048 0.01381 0.01289 -1.17672 D50 -0.81700 -0.00099 -0.02324 -0.02716 -0.05048 -0.86748 D51 1.18454 -0.00071 -0.02556 -0.01749 -0.04321 1.14132 D52 -2.98550 -0.00086 -0.01846 -0.01984 -0.03915 -3.02465 D53 0.00021 0.00000 -0.00003 -0.00002 -0.00005 0.00016 D54 1.82493 0.00126 0.01362 0.04096 0.05026 1.87519 D55 -1.97700 -0.00191 -0.04459 -0.03487 -0.07732 -2.05431 D56 -1.82508 -0.00125 -0.01358 -0.04087 -0.05014 -1.87522 D57 -0.00036 0.00000 0.00007 0.00011 0.00017 -0.00018 D58 2.48090 -0.00316 -0.05813 -0.07572 -0.12740 2.35350 D59 1.97744 0.00191 0.04456 0.03482 0.07723 2.05467 D60 -2.48103 0.00317 0.05820 0.07580 0.12754 -2.35349 D61 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00019 D62 1.91921 -0.00022 0.02136 0.01264 0.03234 1.95155 D63 -2.67861 0.00394 0.07772 0.08669 0.16899 -2.50961 D64 -0.08720 -0.00032 0.00737 -0.00766 -0.00105 -0.08825 D65 -1.91943 0.00023 -0.02131 -0.01257 -0.03223 -1.95165 D66 0.08684 0.00032 -0.00737 0.00771 0.00110 0.08793 D67 2.67876 -0.00394 -0.07774 -0.08672 -0.16906 2.50971 D68 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00037 D69 2.16022 -0.00034 -0.01658 -0.00907 -0.02557 2.13465 D70 -2.10278 -0.00005 -0.01161 0.00044 -0.01089 -2.11367 D71 -2.15942 0.00034 0.01657 0.00904 0.02553 -2.13389 D72 0.00042 0.00000 -0.00001 -0.00002 -0.00002 0.00039 D73 2.02060 0.00028 0.00497 0.00949 0.01466 2.03526 D74 2.10363 0.00005 0.01160 -0.00047 0.01085 2.11447 D75 -2.01973 -0.00028 -0.00498 -0.00953 -0.01471 -2.03443 D76 0.00046 0.00000 -0.00001 -0.00002 -0.00003 0.00043 D77 -1.93533 -0.00131 -0.03617 -0.00677 -0.04309 -1.97842 D78 0.13935 0.00074 -0.01039 0.01319 0.00385 0.14320 D79 2.19520 0.00176 0.01535 0.03014 0.04609 2.24129 D80 1.93550 0.00131 0.03617 0.00675 0.04307 1.97857 D81 -0.13921 -0.00074 0.01039 -0.01321 -0.00387 -0.14308 D82 -2.19507 -0.00176 -0.01535 -0.03016 -0.04611 -2.24118 Item Value Threshold Converged? Maximum Force 0.009918 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.235894 0.001800 NO RMS Displacement 0.044505 0.001200 NO Predicted change in Energy=-7.640419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722443 0.686838 1.527763 2 6 0 -0.965093 1.332364 0.283092 3 6 0 -0.965657 -1.332460 0.282500 4 6 0 -0.722738 -0.687582 1.527429 5 1 0 -0.315340 1.241456 2.369316 6 1 0 -0.315883 -1.242770 2.368723 7 6 0 0.604532 0.710565 -0.850598 8 1 0 0.312894 1.285665 -1.727890 9 6 0 0.604561 -0.710343 -0.850952 10 1 0 0.312817 -1.285190 -1.728376 11 1 0 -0.833998 -2.411186 0.239353 12 1 0 -0.833122 2.411072 0.240492 13 6 0 -2.085128 -0.781318 -0.594308 14 1 0 -1.982752 -1.182317 -1.604307 15 1 0 -3.042161 -1.147947 -0.230986 16 6 0 -2.084997 0.782086 -0.593723 17 1 0 -1.982949 1.183819 -1.603464 18 1 0 -3.041803 1.148609 -0.229715 19 6 0 2.463554 -0.000152 0.205633 20 1 0 2.511685 -0.000366 1.297668 21 8 0 1.786123 1.136145 -0.262670 22 8 0 1.785979 -1.136241 -0.263044 23 1 0 3.497440 -0.000158 -0.162757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422951 0.000000 3 C 2.384826 2.664824 0.000000 4 C 1.374420 2.384804 1.422928 0.000000 5 H 1.086989 2.186955 3.376796 2.143813 0.000000 6 H 2.143803 3.376780 2.186910 1.086987 2.484226 7 C 2.723606 2.033620 2.814846 3.061286 3.390555 8 H 3.468399 2.383166 3.539906 3.945039 4.145327 9 C 3.061264 2.814697 2.034042 2.723772 3.876321 10 H 3.945009 3.539865 2.383349 3.468396 4.854853 11 H 3.357112 3.746100 1.087587 2.154606 4.259993 12 H 2.154600 1.087586 3.746113 3.357089 2.483544 13 C 2.918147 2.547933 1.525047 2.523225 4.000854 14 H 3.859013 3.304773 2.148736 3.411769 4.944150 15 H 3.441036 3.275734 2.146994 2.946809 4.461656 16 C 2.523159 1.525056 2.547939 2.918040 3.481710 17 H 3.411810 2.148765 3.305057 3.859114 4.308970 18 H 2.946420 2.146965 3.275431 3.440525 3.767915 19 C 3.517181 3.679296 3.679734 3.517408 3.734350 20 H 3.314330 3.859213 3.859656 3.314596 3.268429 21 O 3.114552 2.811681 3.736778 3.581175 3.369657 22 O 3.580892 3.736398 2.812049 3.114602 4.122900 23 H 4.597526 4.678526 4.678944 4.597737 4.742394 6 7 8 9 10 6 H 0.000000 7 C 3.876430 0.000000 8 H 4.854954 1.088776 0.000000 9 C 3.390722 1.420908 2.199577 0.000000 10 H 4.145272 2.199688 2.570855 1.088777 0.000000 11 H 2.483517 3.605924 4.341902 2.480137 2.540671 12 H 4.259984 2.479729 2.540556 3.605748 4.341886 13 C 3.481770 3.086369 3.362727 2.702838 2.700026 14 H 4.308953 3.293192 3.372862 2.735780 2.301220 15 H 3.768298 4.139608 4.406765 3.724840 3.676532 16 C 4.000736 2.702715 2.699964 3.086622 3.363121 17 H 4.944260 2.736025 2.301466 3.293832 3.373744 18 H 4.461078 3.724666 3.676588 4.139759 4.407135 19 C 3.734746 2.253155 3.164992 2.253131 3.165024 20 H 3.268925 2.959342 3.955068 2.959351 3.955089 21 O 4.123335 1.386699 2.083178 2.269732 3.190891 22 O 3.369772 2.269742 3.190828 1.386641 2.083168 23 H 4.742774 3.057315 3.774165 3.057242 3.774161 11 12 13 14 15 11 H 0.000000 12 H 4.822258 0.000000 13 C 2.217384 3.529273 0.000000 14 H 2.495764 4.199688 1.091503 0.000000 15 H 2.587079 4.215301 1.087351 1.734802 0.000000 16 C 3.529306 2.217364 1.563404 2.211473 2.184667 17 H 4.200014 2.495682 2.211469 2.366136 2.905642 18 H 4.215041 2.587117 2.184668 2.905909 2.296557 19 C 4.085103 4.084519 4.684084 4.943990 5.641008 20 H 4.257426 4.256806 5.031914 5.478908 5.873579 21 O 4.438538 2.956190 4.332809 4.623816 5.341386 22 O 2.956715 4.438093 3.901433 4.000555 4.828260 23 H 4.973540 4.972968 5.653452 5.788616 6.639914 16 17 18 19 20 16 C 0.000000 17 H 1.091504 0.000000 18 H 1.087344 1.734819 0.000000 19 C 4.684035 4.944290 5.640757 0.000000 20 H 5.031807 5.479106 5.873183 1.093096 0.000000 21 O 3.901349 4.000738 4.828054 1.403350 2.062221 22 O 4.332872 4.624307 5.341266 1.403376 2.062203 23 H 5.653428 5.788964 6.639718 1.097557 1.761974 21 22 23 21 O 0.000000 22 O 2.272386 0.000000 23 H 2.056642 2.056658 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.769500 -0.687023 1.494347 2 6 0 0.969403 -1.332368 0.242006 3 6 0 0.969861 1.332456 0.241766 4 6 0 0.769739 0.687397 1.494193 5 1 0 0.391474 -1.241772 2.349271 6 1 0 0.391917 1.242454 2.349005 7 6 0 -0.638146 -0.710470 -0.837179 8 1 0 -0.376704 -1.285438 -1.724024 9 6 0 -0.638232 0.710438 -0.837333 10 1 0 -0.376727 1.285417 -1.724154 11 1 0 0.836767 2.411183 0.203303 12 1 0 0.836085 -2.411075 0.203800 13 6 0 2.058666 0.781476 -0.672943 14 1 0 1.921748 1.182611 -1.678787 15 1 0 3.027568 1.148090 -0.342558 16 6 0 2.058605 -0.781928 -0.672571 17 1 0 1.922050 -1.183525 -1.678281 18 1 0 3.027327 -1.148467 -0.341594 19 6 0 -2.459928 0.000033 0.282196 20 1 0 -2.470633 0.000095 1.375239 21 8 0 -1.798896 -1.136174 -0.209190 22 8 0 -1.798837 1.136212 -0.209252 23 1 0 -3.505824 0.000052 -0.050571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9784283 1.0513233 0.9783296 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6746220377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000047 -0.004539 -0.000011 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525117557 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0092 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 0.003715087 -0.008069415 0.007824014 2 6 0.022670601 -0.005926647 -0.025657336 3 6 0.022670344 0.005935285 -0.025650134 4 6 0.003718563 0.008062291 0.007828155 5 1 -0.002392412 0.000555637 0.000610224 6 1 -0.002391209 -0.000556055 0.000612495 7 6 -0.032211209 0.032913807 0.014893942 8 1 0.004924488 -0.002132704 -0.001964417 9 6 -0.032228350 -0.032923182 0.014877547 10 1 0.004927012 0.002141552 -0.001962752 11 1 -0.001967588 -0.001369538 0.001009092 12 1 -0.001967485 0.001373323 0.001010834 13 6 0.003082829 0.004551116 0.002901342 14 1 0.000345662 -0.000066455 -0.003981711 15 1 -0.005152314 -0.001421512 0.002954328 16 6 0.003087908 -0.004555471 0.002891367 17 1 0.000344564 0.000068316 -0.003979844 18 1 -0.005152611 0.001421105 0.002957454 19 6 0.014680637 -0.000005134 0.007306110 20 1 -0.003878392 -0.000000082 0.004805271 21 8 0.000938263 0.008420716 -0.002443883 22 8 0.000948106 -0.008417776 -0.002443413 23 1 0.001287505 0.000000823 -0.004398684 ------------------------------------------------------------------- Cartesian Forces: Max 0.032923182 RMS 0.010861754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026305047 RMS 0.004134507 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.36D-02 DEPred=-7.64D-03 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 8.4853D-01 1.9730D+00 Trust test= 1.78D+00 RLast= 6.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.76540 0.00014 0.00580 0.01090 0.01180 Eigenvalues --- 0.02123 0.02156 0.02335 0.02518 0.03275 Eigenvalues --- 0.03855 0.03897 0.03915 0.04780 0.04844 Eigenvalues --- 0.04985 0.05132 0.05829 0.06467 0.06520 Eigenvalues --- 0.06853 0.06952 0.06969 0.08106 0.08158 Eigenvalues --- 0.08249 0.08251 0.08719 0.09755 0.10265 Eigenvalues --- 0.10865 0.11806 0.12108 0.12859 0.13016 Eigenvalues --- 0.15024 0.15529 0.16922 0.17828 0.19864 Eigenvalues --- 0.21654 0.25686 0.28677 0.30940 0.31446 Eigenvalues --- 0.32464 0.32888 0.33061 0.33605 0.33980 Eigenvalues --- 0.34686 0.34902 0.35013 0.35277 0.35280 Eigenvalues --- 0.36624 0.36700 0.36824 0.39019 0.41397 Eigenvalues --- 0.41656 0.42188 0.45286 RFO step: Lambda=-2.76613507D+00 EMin=-2.76540493D+00 I= 1 Eig= -2.77D+00 Dot1= 2.70D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.70D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.32D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04871328 RMS(Int)= 0.00554593 Iteration 2 RMS(Cart)= 0.00858098 RMS(Int)= 0.00027345 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00027331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68899 0.00903 0.00000 0.02670 0.02659 2.71558 R2 2.59728 -0.00438 0.00000 -0.00005 -0.00029 2.59699 R3 2.05411 -0.00014 0.00000 -0.00522 -0.00522 2.04889 R4 3.84299 -0.02631 0.00000 -0.24565 -0.24561 3.59738 R5 2.05524 0.00108 0.00000 0.01123 0.01123 2.06647 R6 2.88194 0.00053 0.00000 -0.00261 -0.00258 2.87936 R7 2.68894 0.00903 0.00000 0.02669 0.02658 2.71553 R8 3.84378 -0.02630 0.00000 -0.24569 -0.24564 3.59814 R9 2.05524 0.00108 0.00000 0.01119 0.01119 2.06643 R10 2.88192 0.00053 0.00000 -0.00264 -0.00261 2.87931 R11 2.05411 -0.00014 0.00000 -0.00519 -0.00519 2.04892 R12 2.05749 -0.00086 0.00000 -0.03170 -0.03170 2.02579 R13 2.68513 0.02115 0.00000 0.16098 0.16018 2.84531 R14 2.62048 0.00624 0.00000 0.14507 0.14476 2.76525 R15 2.05749 -0.00087 0.00000 -0.03180 -0.03180 2.02569 R16 2.62037 0.00625 0.00000 0.14519 0.14489 2.76526 R17 2.06264 0.00374 0.00000 0.05411 0.05411 2.11675 R18 2.05479 0.00600 0.00000 0.09822 0.09822 2.15301 R19 2.95441 -0.00212 0.00000 -0.04074 -0.04066 2.91375 R20 2.06264 0.00374 0.00000 0.05407 0.05407 2.11671 R21 2.05478 0.00600 0.00000 0.09825 0.09825 2.15304 R22 2.06565 0.00463 0.00000 0.03218 0.03218 2.09783 R23 2.65195 0.01183 0.00000 0.21856 0.21932 2.87127 R24 2.65200 0.01183 0.00000 0.21851 0.21928 2.87127 R25 2.07408 0.00269 0.00000 0.01049 0.01049 2.08458 A1 2.04138 -0.00019 0.00000 -0.00156 -0.00161 2.03977 A2 2.10552 -0.00002 0.00000 0.00796 0.00788 2.11340 A3 2.10656 0.00050 0.00000 -0.00118 -0.00131 2.10526 A4 1.78985 0.00013 0.00000 -0.01247 -0.01240 1.77744 A5 2.05276 -0.00009 0.00000 0.00492 0.00476 2.05752 A6 2.05380 -0.00152 0.00000 -0.01013 -0.00996 2.04384 A7 1.75969 0.00056 0.00000 0.00175 0.00191 1.76160 A8 1.70717 0.00136 0.00000 0.01349 0.01316 1.72033 A9 2.00917 0.00040 0.00000 0.00384 0.00386 2.01303 A10 1.78967 0.00013 0.00000 -0.01250 -0.01243 1.77724 A11 2.05280 -0.00009 0.00000 0.00492 0.00477 2.05757 A12 2.05392 -0.00152 0.00000 -0.01010 -0.00993 2.04399 A13 1.75972 0.00056 0.00000 0.00177 0.00193 1.76164 A14 1.70697 0.00136 0.00000 0.01349 0.01316 1.72013 A15 2.00921 0.00040 0.00000 0.00382 0.00384 2.01304 A16 2.04143 -0.00020 0.00000 -0.00158 -0.00163 2.03981 A17 2.10655 0.00051 0.00000 -0.00119 -0.00131 2.10524 A18 2.10548 -0.00002 0.00000 0.00799 0.00791 2.11340 A19 1.65183 0.00242 0.00000 0.00459 0.00422 1.65605 A20 1.88169 -0.00030 0.00000 0.00075 0.00083 1.88252 A21 1.90443 0.00137 0.00000 -0.01943 -0.01907 1.88536 A22 2.12706 -0.00136 0.00000 0.01953 0.01971 2.14676 A23 1.99079 -0.00013 0.00000 -0.02610 -0.02597 1.96482 A24 1.88282 -0.00113 0.00000 0.01515 0.01454 1.89736 A25 1.88147 -0.00030 0.00000 0.00086 0.00093 1.88240 A26 1.65162 0.00242 0.00000 0.00452 0.00415 1.65577 A27 1.90447 0.00137 0.00000 -0.01942 -0.01907 1.88540 A28 2.12724 -0.00137 0.00000 0.01950 0.01968 2.14692 A29 1.88289 -0.00113 0.00000 0.01509 0.01448 1.89738 A30 1.99085 -0.00013 0.00000 -0.02604 -0.02592 1.96494 A31 1.90751 0.00065 0.00000 0.01469 0.01482 1.92234 A32 1.90935 -0.00060 0.00000 -0.01038 -0.01032 1.89902 A33 1.94026 0.00086 0.00000 0.01102 0.01091 1.95118 A34 1.84197 0.00061 0.00000 0.00403 0.00399 1.84597 A35 1.94735 -0.00129 0.00000 -0.02035 -0.02047 1.92688 A36 1.91466 -0.00024 0.00000 0.00054 0.00066 1.91532 A37 1.94025 0.00086 0.00000 0.01103 0.01093 1.95117 A38 1.90754 0.00064 0.00000 0.01469 0.01482 1.92235 A39 1.90930 -0.00060 0.00000 -0.01038 -0.01032 1.89898 A40 1.94735 -0.00129 0.00000 -0.02034 -0.02046 1.92688 A41 1.91467 -0.00024 0.00000 0.00052 0.00065 1.91531 A42 1.84200 0.00061 0.00000 0.00403 0.00400 1.84600 A43 1.93349 -0.00080 0.00000 -0.02248 -0.02343 1.91006 A44 1.93343 -0.00080 0.00000 -0.02246 -0.02342 1.91002 A45 1.86904 0.00384 0.00000 0.10318 0.10333 1.97237 A46 1.88701 0.00013 0.00000 -0.01821 -0.01757 1.86944 A47 1.92061 -0.00120 0.00000 -0.02015 -0.02105 1.89955 A48 1.92060 -0.00120 0.00000 -0.02013 -0.02104 1.89956 A49 1.88001 0.00101 0.00000 -0.00599 -0.00570 1.87431 A50 1.88001 0.00101 0.00000 -0.00599 -0.00570 1.87431 D1 -1.08755 -0.00038 0.00000 -0.00844 -0.00823 -1.09578 D2 -2.99842 -0.00111 0.00000 -0.00472 -0.00464 -3.00306 D3 0.76082 0.00074 0.00000 -0.00381 -0.00379 0.75702 D4 1.79631 0.00092 0.00000 0.01350 0.01367 1.80998 D5 -0.11455 0.00020 0.00000 0.01722 0.01725 -0.09730 D6 -2.63851 0.00205 0.00000 0.01813 0.01810 -2.62040 D7 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D8 2.88371 0.00122 0.00000 0.02338 0.02322 2.90694 D9 -2.88370 -0.00122 0.00000 -0.02341 -0.02325 -2.90696 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -3.11351 -0.00020 0.00000 0.03196 0.03202 -3.08148 D12 0.97706 0.00030 0.00000 0.00813 0.00804 0.98510 D13 -1.06345 0.00107 0.00000 0.00015 0.00058 -1.06287 D14 -0.98879 -0.00004 0.00000 0.03345 0.03344 -0.95535 D15 3.10177 0.00046 0.00000 0.00962 0.00945 3.11123 D16 1.06126 0.00123 0.00000 0.00164 0.00200 1.06326 D17 1.06275 0.00091 0.00000 0.04180 0.04186 1.10461 D18 -1.12987 0.00142 0.00000 0.01797 0.01787 -1.11200 D19 3.11280 0.00219 0.00000 0.00999 0.01041 3.12321 D20 -0.71974 -0.00106 0.00000 -0.00092 -0.00097 -0.72071 D21 -2.87691 -0.00045 0.00000 0.00717 0.00715 -2.86976 D22 1.39745 -0.00121 0.00000 -0.00004 -0.00004 1.39741 D23 1.17640 -0.00058 0.00000 -0.01073 -0.01091 1.16549 D24 -0.98077 0.00003 0.00000 -0.00264 -0.00279 -0.98356 D25 -2.98960 -0.00073 0.00000 -0.00985 -0.00998 -2.99958 D26 3.02439 0.00089 0.00000 -0.00057 -0.00062 3.02377 D27 0.86722 0.00150 0.00000 0.00752 0.00750 0.87471 D28 -1.14161 0.00074 0.00000 0.00031 0.00031 -1.14131 D29 1.08744 0.00038 0.00000 0.00845 0.00824 1.09568 D30 -1.79644 -0.00092 0.00000 -0.01351 -0.01367 -1.81011 D31 2.99825 0.00111 0.00000 0.00473 0.00465 3.00290 D32 0.11437 -0.00020 0.00000 -0.01722 -0.01726 0.09711 D33 -0.76063 -0.00074 0.00000 0.00383 0.00381 -0.75682 D34 2.63867 -0.00205 0.00000 -0.01813 -0.01810 2.62057 D35 -0.97729 -0.00030 0.00000 -0.00815 -0.00806 -0.98535 D36 3.11324 0.00020 0.00000 -0.03195 -0.03201 3.08123 D37 1.06320 -0.00107 0.00000 -0.00018 -0.00060 1.06260 D38 -3.10200 -0.00046 0.00000 -0.00963 -0.00947 -3.11147 D39 0.98853 0.00004 0.00000 -0.03343 -0.03342 0.95511 D40 -1.06151 -0.00124 0.00000 -0.00166 -0.00202 -1.06352 D41 1.12966 -0.00142 0.00000 -0.01796 -0.01787 1.11179 D42 -1.06300 -0.00091 0.00000 -0.04176 -0.04182 -1.10482 D43 -3.11304 -0.00219 0.00000 -0.00999 -0.01041 -3.12345 D44 2.87631 0.00045 0.00000 -0.00717 -0.00715 2.86916 D45 -1.39807 0.00121 0.00000 0.00004 0.00004 -1.39804 D46 0.71914 0.00106 0.00000 0.00093 0.00098 0.72012 D47 0.98045 -0.00003 0.00000 0.00266 0.00282 0.98327 D48 2.98925 0.00073 0.00000 0.00987 0.01001 2.99926 D49 -1.17672 0.00058 0.00000 0.01076 0.01095 -1.16577 D50 -0.86748 -0.00150 0.00000 -0.00751 -0.00749 -0.87496 D51 1.14132 -0.00074 0.00000 -0.00029 -0.00030 1.14103 D52 -3.02465 -0.00089 0.00000 0.00059 0.00065 -3.02400 D53 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D54 1.87519 0.00218 0.00000 0.01687 0.01684 1.89203 D55 -2.05431 -0.00085 0.00000 0.01440 0.01430 -2.04001 D56 -1.87522 -0.00217 0.00000 -0.01688 -0.01685 -1.89207 D57 -0.00018 0.00000 0.00000 -0.00002 -0.00002 -0.00020 D58 2.35350 -0.00302 0.00000 -0.00249 -0.00256 2.35094 D59 2.05467 0.00085 0.00000 -0.01440 -0.01431 2.04036 D60 -2.35349 0.00303 0.00000 0.00246 0.00252 -2.35096 D61 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00018 D62 1.95155 -0.00061 0.00000 -0.00163 -0.00190 1.94965 D63 -2.50961 0.00297 0.00000 -0.01918 -0.01874 -2.52835 D64 -0.08825 -0.00036 0.00000 -0.00045 -0.00048 -0.08872 D65 -1.95165 0.00061 0.00000 0.00157 0.00183 -1.94982 D66 0.08793 0.00036 0.00000 0.00048 0.00051 0.08844 D67 2.50971 -0.00297 0.00000 0.01916 0.01872 2.52843 D68 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D69 2.13465 0.00053 0.00000 0.01237 0.01221 2.14686 D70 -2.11367 0.00036 0.00000 0.00548 0.00540 -2.10827 D71 -2.13389 -0.00053 0.00000 -0.01236 -0.01220 -2.14609 D72 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D73 2.03526 -0.00017 0.00000 -0.00688 -0.00680 2.02846 D74 2.11447 -0.00036 0.00000 -0.00547 -0.00540 2.10908 D75 -2.03443 0.00017 0.00000 0.00689 0.00681 -2.02762 D76 0.00043 0.00000 0.00000 0.00000 0.00000 0.00044 D77 -1.97842 0.00205 0.00000 0.05162 0.05099 -1.92743 D78 0.14320 0.00066 0.00000 -0.00175 -0.00162 0.14158 D79 2.24129 -0.00144 0.00000 -0.04932 -0.04871 2.19258 D80 1.97857 -0.00205 0.00000 -0.05164 -0.05101 1.92756 D81 -0.14308 -0.00066 0.00000 0.00174 0.00161 -0.14147 D82 -2.24118 0.00144 0.00000 0.04932 0.04871 -2.19247 Item Value Threshold Converged? Maximum Force 0.026305 0.000450 NO RMS Force 0.004135 0.000300 NO Maximum Displacement 0.202821 0.001800 NO RMS Displacement 0.054600 0.001200 NO Predicted change in Energy=-5.246940D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654762 0.686746 1.485846 2 6 0 -0.933735 1.336596 0.234884 3 6 0 -0.934332 -1.336688 0.234302 4 6 0 -0.655056 -0.687521 1.485518 5 1 0 -0.245318 1.238737 2.324419 6 1 0 -0.245844 -1.240078 2.323854 7 6 0 0.523537 0.752959 -0.841971 8 1 0 0.245100 1.337018 -1.696685 9 6 0 0.523509 -0.752715 -0.842311 10 1 0 0.244919 -1.336490 -1.697106 11 1 0 -0.809299 -2.421762 0.181898 12 1 0 -0.808373 2.421676 0.183048 13 6 0 -2.075016 -0.770569 -0.602303 14 1 0 -2.014993 -1.160674 -1.650599 15 1 0 -3.062781 -1.155435 -0.184859 16 6 0 -2.074863 0.771320 -0.601730 17 1 0 -2.015180 1.162186 -1.649738 18 1 0 -3.062384 1.156065 -0.183563 19 6 0 2.503197 -0.000167 0.294968 20 1 0 2.488595 -0.000343 1.404996 21 8 0 1.762309 1.222214 -0.220275 22 8 0 1.762153 -1.222315 -0.220606 23 1 0 3.524136 -0.000168 -0.122806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437024 0.000000 3 C 2.395581 2.673284 0.000000 4 C 1.374267 2.395579 1.436995 0.000000 5 H 1.084225 2.202193 3.387646 2.140586 0.000000 6 H 2.140589 3.387660 2.202176 1.084242 2.478814 7 C 2.609886 1.903652 2.765930 2.980146 3.294412 8 H 3.370624 2.262876 3.502638 3.877558 4.052092 9 C 2.980048 2.765706 1.904054 2.609991 3.819052 10 H 3.877381 3.502455 2.262955 3.370490 4.800499 11 H 3.374460 3.760790 1.093510 2.175042 4.278752 12 H 2.175055 1.093527 3.760824 3.374469 2.510349 13 C 2.915691 2.538415 1.523667 2.526298 3.993847 14 H 3.885932 3.310667 2.179830 3.450874 4.968872 15 H 3.461711 3.304427 2.176889 2.967532 4.468404 16 C 2.526225 1.523691 2.538397 2.915592 3.482538 17 H 3.450893 2.179849 3.310923 3.886024 4.351115 18 H 2.967125 2.176887 3.304094 3.461195 3.772622 19 C 3.444233 3.688231 3.688709 3.444477 3.634266 20 H 3.218590 3.856023 3.856523 3.218887 3.139257 21 O 3.006627 2.736586 3.745195 3.521429 3.241343 22 O 3.521075 3.744771 2.736978 3.006619 4.069873 23 H 4.530209 4.667707 4.668163 4.530430 4.661821 6 7 8 9 10 6 H 0.000000 7 C 3.819240 0.000000 8 H 4.800748 1.072001 0.000000 9 C 3.294546 1.505674 2.274742 0.000000 10 H 4.051945 2.274792 2.673508 1.071951 0.000000 11 H 2.510345 3.592160 4.332350 2.368776 2.412436 12 H 4.278777 2.368389 2.412402 3.591940 4.332230 13 C 3.482629 3.021764 3.320020 2.609647 2.626967 14 H 4.351145 3.280244 3.368770 2.695135 2.267218 15 H 3.773055 4.115269 4.409084 3.668230 3.641504 16 C 3.993755 2.609547 2.627008 3.021937 3.320256 17 H 4.968989 2.695373 2.267518 3.280812 3.369521 18 H 4.467834 3.668082 3.641666 4.115340 4.409296 19 C 3.634692 2.403931 3.294502 2.403934 3.294531 20 H 3.139809 3.078600 4.054902 3.078639 4.054924 21 O 4.070399 1.463305 2.120115 2.412861 3.321214 22 O 3.241396 2.412876 3.321211 1.463311 2.120161 23 H 4.662218 3.176160 3.875207 3.176125 3.875234 11 12 13 14 15 11 H 0.000000 12 H 4.843438 0.000000 13 C 2.223387 3.523009 0.000000 14 H 2.530234 4.201360 1.120137 0.000000 15 H 2.610800 4.244224 1.139325 1.801744 0.000000 16 C 3.522995 2.223410 1.541889 2.199161 2.205028 17 H 4.201633 2.530179 2.199145 2.322860 2.935081 18 H 4.243913 2.610889 2.205030 2.935387 2.311500 19 C 4.104819 4.104186 4.728494 5.054310 5.704822 20 H 4.270286 4.269582 5.044705 5.564650 5.888944 21 O 4.478110 2.865272 4.340759 4.689562 5.379216 22 O 2.865841 4.477635 3.882478 4.039246 4.825530 23 H 4.973492 4.972877 5.672207 5.861985 6.687748 16 17 18 19 20 16 C 0.000000 17 H 1.120115 0.000000 18 H 1.139337 1.801760 0.000000 19 C 4.728414 5.054570 5.704521 0.000000 20 H 5.044558 5.564788 5.888477 1.110124 0.000000 21 O 3.882358 4.039355 4.825286 1.519409 2.159547 22 O 4.340798 4.690043 5.379054 1.519411 2.159518 23 H 5.672156 5.862304 6.687511 1.103110 1.845678 21 22 23 21 O 0.000000 22 O 2.444529 0.000000 23 H 2.146567 2.146577 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.628764 -0.686851 1.486199 2 6 0 0.927313 -1.336594 0.239709 3 6 0 0.927848 1.336690 0.239348 4 6 0 0.629026 0.687416 1.485985 5 1 0 0.206250 -1.238918 2.318214 6 1 0 0.206719 1.239896 2.317853 7 6 0 -0.512929 -0.752909 -0.859793 8 1 0 -0.221124 -1.336892 -1.710087 9 6 0 -0.512936 0.752766 -0.860013 10 1 0 -0.221007 1.336616 -1.710293 11 1 0 0.803622 2.421765 0.185078 12 1 0 0.802807 -2.421674 0.185830 13 6 0 2.081511 0.770666 -0.579333 14 1 0 2.037903 1.160853 -1.628409 15 1 0 3.062606 1.155524 -0.146439 16 6 0 2.081390 -0.771223 -0.578885 17 1 0 2.038139 -1.162007 -1.627730 18 1 0 3.062250 -1.155976 -0.145332 19 6 0 -2.510174 0.000077 0.246060 20 1 0 -2.512960 0.000165 1.356181 21 8 0 -1.761274 -1.222244 -0.257612 22 8 0 -1.761178 1.222285 -0.257747 23 1 0 -3.524444 0.000085 -0.187654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9390965 1.0757320 0.9779553 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.6779086519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.000028 0.022634 0.000005 Ang= 2.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.522099502 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0109 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 -0.000166836 -0.021625659 0.013138024 2 6 0.038165862 -0.010607278 -0.037284759 3 6 0.038182057 0.010625820 -0.037274477 4 6 -0.000159302 0.021619286 0.013159510 5 1 -0.002467018 0.001744992 0.001651347 6 1 -0.002471895 -0.001740518 0.001641911 7 6 -0.003903743 0.004015165 0.051782922 8 1 0.008491240 -0.000092881 -0.016737573 9 6 -0.003891114 -0.004030778 0.051815752 10 1 0.008493249 0.000080751 -0.016767493 11 1 -0.004418709 0.002317318 0.003146078 12 1 -0.004426018 -0.002325719 0.003148091 13 6 -0.026910123 -0.018488783 0.000924524 14 1 -0.000804639 0.003053768 0.013541766 15 1 0.019969034 0.007774190 -0.009743018 16 6 -0.026910706 0.018498863 0.000957932 17 1 -0.000800377 -0.003061323 0.013530130 18 1 0.019970835 -0.007771618 -0.009760369 19 6 -0.044725184 0.000008507 -0.026371541 20 1 -0.000764595 0.000002821 -0.012215594 21 8 -0.001687063 -0.051187977 -0.002197524 22 8 -0.001703374 0.051190829 -0.002199622 23 1 -0.007061581 0.000000225 0.002113985 ------------------------------------------------------------------- Cartesian Forces: Max 0.051815752 RMS 0.019115844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047741317 RMS 0.009080878 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57503. Iteration 1 RMS(Cart)= 0.03144517 RMS(Int)= 0.00023771 Iteration 2 RMS(Cart)= 0.00023690 RMS(Int)= 0.00006589 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71558 0.01240 -0.01529 0.00000 -0.01527 2.70031 R2 2.59699 -0.01982 0.00017 0.00000 0.00023 2.59721 R3 2.04889 0.00123 0.00300 0.00000 0.00300 2.05189 R4 3.59738 -0.02804 0.14123 0.00000 0.14122 3.73860 R5 2.06647 -0.00296 -0.00646 0.00000 -0.00646 2.06001 R6 2.87936 0.00065 0.00148 0.00000 0.00148 2.88083 R7 2.71553 0.01240 -0.01529 0.00000 -0.01526 2.70027 R8 3.59814 -0.02804 0.14125 0.00000 0.14124 3.73938 R9 2.06643 -0.00296 -0.00644 0.00000 -0.00644 2.06000 R10 2.87931 0.00066 0.00150 0.00000 0.00149 2.88080 R11 2.04892 0.00122 0.00298 0.00000 0.00298 2.05190 R12 2.02579 0.01109 0.01823 0.00000 0.01823 2.04402 R13 2.84531 -0.01766 -0.09211 0.00000 -0.09191 2.75340 R14 2.76525 -0.03731 -0.08324 0.00000 -0.08317 2.68208 R15 2.02569 0.01112 0.01828 0.00000 0.01828 2.04398 R16 2.76526 -0.03733 -0.08331 0.00000 -0.08324 2.68202 R17 2.11675 -0.01378 -0.03112 0.00000 -0.03112 2.08564 R18 2.15301 -0.02351 -0.05648 0.00000 -0.05648 2.09653 R19 2.91375 0.00080 0.02338 0.00000 0.02336 2.93711 R20 2.11671 -0.01377 -0.03109 0.00000 -0.03109 2.08562 R21 2.15304 -0.02352 -0.05650 0.00000 -0.05650 2.09654 R22 2.09783 -0.01220 -0.01850 0.00000 -0.01850 2.07933 R23 2.87127 -0.04774 -0.12612 0.00000 -0.12631 2.74496 R24 2.87127 -0.04774 -0.12609 0.00000 -0.12628 2.74499 R25 2.08458 -0.00734 -0.00603 0.00000 -0.00603 2.07854 A1 2.03977 -0.00140 0.00092 0.00000 0.00094 2.04070 A2 2.11340 0.00016 -0.00453 0.00000 -0.00452 2.10889 A3 2.10526 0.00101 0.00075 0.00000 0.00078 2.10604 A4 1.77744 0.00046 0.00713 0.00000 0.00712 1.78456 A5 2.05752 -0.00161 -0.00274 0.00000 -0.00270 2.05482 A6 2.04384 0.00082 0.00573 0.00000 0.00568 2.04952 A7 1.76160 0.00289 -0.00110 0.00000 -0.00114 1.76046 A8 1.72033 0.00201 -0.00757 0.00000 -0.00749 1.71284 A9 2.01303 -0.00242 -0.00222 0.00000 -0.00222 2.01080 A10 1.77724 0.00047 0.00715 0.00000 0.00714 1.78437 A11 2.05757 -0.00161 -0.00274 0.00000 -0.00270 2.05486 A12 2.04399 0.00082 0.00571 0.00000 0.00567 2.04966 A13 1.76164 0.00289 -0.00111 0.00000 -0.00115 1.76050 A14 1.72013 0.00201 -0.00757 0.00000 -0.00749 1.71265 A15 2.01304 -0.00242 -0.00221 0.00000 -0.00221 2.01083 A16 2.03981 -0.00140 0.00094 0.00000 0.00095 2.04075 A17 2.10524 0.00102 0.00076 0.00000 0.00079 2.10602 A18 2.11340 0.00016 -0.00455 0.00000 -0.00453 2.10886 A19 1.65605 0.00495 -0.00243 0.00000 -0.00234 1.65371 A20 1.88252 0.00285 -0.00048 0.00000 -0.00050 1.88203 A21 1.88536 0.00177 0.01097 0.00000 0.01088 1.89624 A22 2.14676 -0.00341 -0.01133 0.00000 -0.01137 2.13539 A23 1.96482 0.00015 0.01493 0.00000 0.01490 1.97972 A24 1.89736 -0.00389 -0.00836 0.00000 -0.00821 1.88915 A25 1.88240 0.00284 -0.00054 0.00000 -0.00056 1.88185 A26 1.65577 0.00496 -0.00239 0.00000 -0.00230 1.65347 A27 1.88540 0.00177 0.01097 0.00000 0.01088 1.89628 A28 2.14692 -0.00341 -0.01132 0.00000 -0.01136 2.13556 A29 1.89738 -0.00388 -0.00833 0.00000 -0.00818 1.88919 A30 1.96494 0.00014 0.01490 0.00000 0.01487 1.97981 A31 1.92234 -0.00018 -0.00852 0.00000 -0.00856 1.91378 A32 1.89902 0.00164 0.00594 0.00000 0.00592 1.90495 A33 1.95118 -0.00312 -0.00628 0.00000 -0.00625 1.94493 A34 1.84597 -0.00107 -0.00230 0.00000 -0.00229 1.84368 A35 1.92688 0.00058 0.01177 0.00000 0.01180 1.93868 A36 1.91532 0.00232 -0.00038 0.00000 -0.00041 1.91491 A37 1.95117 -0.00312 -0.00628 0.00000 -0.00626 1.94491 A38 1.92235 -0.00018 -0.00852 0.00000 -0.00855 1.91380 A39 1.89898 0.00164 0.00594 0.00000 0.00592 1.90490 A40 1.92688 0.00058 0.01177 0.00000 0.01180 1.93868 A41 1.91531 0.00232 -0.00037 0.00000 -0.00040 1.91491 A42 1.84600 -0.00107 -0.00230 0.00000 -0.00229 1.84371 A43 1.91006 -0.00104 0.01347 0.00000 0.01370 1.92376 A44 1.91002 -0.00104 0.01346 0.00000 0.01369 1.92371 A45 1.97237 0.00094 -0.05942 0.00000 -0.05946 1.91291 A46 1.86944 0.00870 0.01010 0.00000 0.00996 1.87941 A47 1.89955 -0.00355 0.01211 0.00000 0.01232 1.91188 A48 1.89956 -0.00355 0.01210 0.00000 0.01231 1.91188 A49 1.87431 -0.00068 0.00328 0.00000 0.00320 1.87751 A50 1.87431 -0.00068 0.00328 0.00000 0.00320 1.87751 D1 -1.09578 0.00311 0.00473 0.00000 0.00468 -1.09110 D2 -3.00306 -0.00001 0.00267 0.00000 0.00265 -3.00041 D3 0.75702 0.00606 0.00218 0.00000 0.00218 0.75920 D4 1.80998 0.00217 -0.00786 0.00000 -0.00790 1.80208 D5 -0.09730 -0.00094 -0.00992 0.00000 -0.00993 -0.10723 D6 -2.62040 0.00513 -0.01041 0.00000 -0.01040 -2.63081 D7 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 D8 2.90694 -0.00105 -0.01335 0.00000 -0.01331 2.89362 D9 -2.90696 0.00105 0.01337 0.00000 0.01333 -2.89362 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -3.08148 -0.00042 -0.01841 0.00000 -0.01843 -3.09991 D12 0.98510 0.00004 -0.00462 0.00000 -0.00460 0.98049 D13 -1.06287 0.00217 -0.00033 0.00000 -0.00044 -1.06331 D14 -0.95535 -0.00094 -0.01923 0.00000 -0.01923 -0.97458 D15 3.11123 -0.00047 -0.00544 0.00000 -0.00540 3.10583 D16 1.06326 0.00165 -0.00115 0.00000 -0.00123 1.06203 D17 1.10461 -0.00210 -0.02407 0.00000 -0.02408 1.08052 D18 -1.11200 -0.00163 -0.01028 0.00000 -0.01025 -1.12226 D19 3.12321 0.00050 -0.00599 0.00000 -0.00609 3.11712 D20 -0.72071 -0.00516 0.00056 0.00000 0.00057 -0.72014 D21 -2.86976 -0.00359 -0.00411 0.00000 -0.00411 -2.87387 D22 1.39741 -0.00314 0.00002 0.00000 0.00002 1.39743 D23 1.16549 -0.00317 0.00627 0.00000 0.00632 1.17181 D24 -0.98356 -0.00160 0.00161 0.00000 0.00165 -0.98192 D25 -2.99958 -0.00115 0.00574 0.00000 0.00577 -2.99381 D26 3.02377 0.00051 0.00036 0.00000 0.00037 3.02414 D27 0.87471 0.00208 -0.00431 0.00000 -0.00431 0.87041 D28 -1.14131 0.00253 -0.00018 0.00000 -0.00018 -1.14148 D29 1.09568 -0.00310 -0.00474 0.00000 -0.00469 1.09100 D30 -1.81011 -0.00217 0.00786 0.00000 0.00790 -1.80221 D31 3.00290 0.00001 -0.00267 0.00000 -0.00265 3.00025 D32 0.09711 0.00094 0.00993 0.00000 0.00994 0.10704 D33 -0.75682 -0.00606 -0.00219 0.00000 -0.00218 -0.75901 D34 2.62057 -0.00513 0.01041 0.00000 0.01040 2.63097 D35 -0.98535 -0.00004 0.00463 0.00000 0.00461 -0.98073 D36 3.08123 0.00042 0.01841 0.00000 0.01842 3.09965 D37 1.06260 -0.00217 0.00035 0.00000 0.00045 1.06305 D38 -3.11147 0.00048 0.00545 0.00000 0.00541 -3.10606 D39 0.95511 0.00094 0.01922 0.00000 0.01922 0.97433 D40 -1.06352 -0.00165 0.00116 0.00000 0.00124 -1.06228 D41 1.11179 0.00163 0.01027 0.00000 0.01025 1.12204 D42 -1.10482 0.00210 0.02405 0.00000 0.02406 -1.08076 D43 -3.12345 -0.00049 0.00599 0.00000 0.00609 -3.11736 D44 2.86916 0.00359 0.00411 0.00000 0.00411 2.87327 D45 -1.39804 0.00314 -0.00002 0.00000 -0.00002 -1.39806 D46 0.72012 0.00516 -0.00056 0.00000 -0.00058 0.71954 D47 0.98327 0.00160 -0.00162 0.00000 -0.00166 0.98161 D48 2.99926 0.00115 -0.00575 0.00000 -0.00579 2.99347 D49 -1.16577 0.00316 -0.00629 0.00000 -0.00634 -1.17211 D50 -0.87496 -0.00208 0.00430 0.00000 0.00430 -0.87066 D51 1.14103 -0.00253 0.00017 0.00000 0.00017 1.14120 D52 -3.02400 -0.00051 -0.00037 0.00000 -0.00038 -3.02439 D53 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D54 1.89203 0.00687 -0.00969 0.00000 -0.00968 1.88235 D55 -2.04001 -0.00156 -0.00823 0.00000 -0.00820 -2.04821 D56 -1.89207 -0.00687 0.00969 0.00000 0.00968 -1.88238 D57 -0.00020 0.00000 0.00001 0.00000 0.00001 -0.00019 D58 2.35094 -0.00843 0.00147 0.00000 0.00149 2.35243 D59 2.04036 0.00156 0.00823 0.00000 0.00820 2.04856 D60 -2.35096 0.00844 -0.00145 0.00000 -0.00147 -2.35243 D61 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D62 1.94965 0.00096 0.00109 0.00000 0.00115 1.95080 D63 -2.52835 0.00769 0.01077 0.00000 0.01067 -2.51768 D64 -0.08872 -0.00129 0.00027 0.00000 0.00028 -0.08844 D65 -1.94982 -0.00096 -0.00105 0.00000 -0.00112 -1.95093 D66 0.08844 0.00129 -0.00029 0.00000 -0.00030 0.08814 D67 2.52843 -0.00769 -0.01077 0.00000 -0.01066 2.51777 D68 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D69 2.14686 -0.00201 -0.00702 0.00000 -0.00698 2.13988 D70 -2.10827 -0.00160 -0.00311 0.00000 -0.00309 -2.11135 D71 -2.14609 0.00201 0.00702 0.00000 0.00698 -2.13911 D72 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D73 2.02846 0.00041 0.00391 0.00000 0.00389 2.03235 D74 2.10908 0.00160 0.00310 0.00000 0.00308 2.11216 D75 -2.02762 -0.00041 -0.00392 0.00000 -0.00390 -2.03152 D76 0.00044 0.00000 0.00000 0.00000 0.00000 0.00043 D77 -1.92743 -0.00005 -0.02932 0.00000 -0.02917 -1.95660 D78 0.14158 0.00309 0.00093 0.00000 0.00090 0.14248 D79 2.19258 0.00178 0.02801 0.00000 0.02786 2.22045 D80 1.92756 0.00005 0.02933 0.00000 0.02918 1.95675 D81 -0.14147 -0.00309 -0.00092 0.00000 -0.00089 -0.14236 D82 -2.19247 -0.00178 -0.02801 0.00000 -0.02786 -2.22033 Item Value Threshold Converged? Maximum Force 0.047741 0.000450 NO RMS Force 0.009081 0.000300 NO Maximum Displacement 0.116250 0.001800 NO RMS Displacement 0.031418 0.001200 NO Predicted change in Energy=-4.104663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693623 0.686815 1.510201 2 6 0 -0.951674 1.334204 0.262732 3 6 0 -0.952252 -1.334298 0.262144 4 6 0 -0.693917 -0.687571 1.509869 5 1 0 -0.285543 1.240344 2.350480 6 1 0 -0.286079 -1.241669 2.349899 7 6 0 0.570042 0.728634 -0.847069 8 1 0 0.284056 1.307598 -1.714810 9 6 0 0.570048 -0.728402 -0.847417 10 1 0 0.283935 -1.307101 -1.715267 11 1 0 -0.823380 -2.415732 0.215009 12 1 0 -0.822483 2.415630 0.216152 13 6 0 -2.080949 -0.776744 -0.597591 14 1 0 -1.996264 -1.173299 -1.624073 15 1 0 -3.051357 -1.151083 -0.211547 16 6 0 -2.080808 0.777505 -0.597011 17 1 0 -1.996457 1.174804 -1.623223 18 1 0 -3.050983 1.151732 -0.210266 19 6 0 2.480306 -0.000158 0.243361 20 1 0 2.502010 -0.000356 1.343479 21 8 0 1.776022 1.172738 -0.244757 22 8 0 1.775873 -1.172836 -0.245113 23 1 0 3.509000 -0.000162 -0.146005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428945 0.000000 3 C 2.389442 2.668503 0.000000 4 C 1.374386 2.389428 1.428920 0.000000 5 H 1.085815 2.193453 3.381484 2.142488 0.000000 6 H 2.142483 3.381480 2.193419 1.085820 2.482014 7 C 2.674943 1.978382 2.793461 3.026283 3.349358 8 H 3.426649 2.332039 3.523694 3.916081 4.105551 9 C 3.026230 2.793280 1.978795 2.675084 3.851564 10 H 3.915988 3.523592 2.332178 3.426590 4.831571 11 H 3.364544 3.752433 1.090104 2.163322 4.268067 12 H 2.163324 1.090111 3.752455 3.364534 2.494986 13 C 2.917099 2.543918 1.524456 2.524520 3.997906 14 H 3.870474 3.307381 2.161873 3.428357 4.954726 15 H 3.449811 3.287897 2.159675 2.955612 4.464598 16 C 2.524451 1.524472 2.543915 2.916995 3.482083 17 H 3.428390 2.161898 3.307653 3.870571 4.326874 18 H 2.955216 2.159657 3.287581 3.449298 3.770004 19 C 3.485777 3.682307 3.682762 3.486011 3.691709 20 H 3.272930 3.857071 3.857540 3.273209 3.213073 21 O 3.068410 2.779197 3.739740 3.555286 3.315098 22 O 3.554973 3.739340 2.779576 3.068437 4.099997 23 H 4.569135 4.673886 4.674320 4.569350 4.708487 6 7 8 9 10 6 H 0.000000 7 C 3.851706 0.000000 8 H 4.831736 1.081647 0.000000 9 C 3.349511 1.457036 2.231470 0.000000 10 H 4.105456 2.231555 2.614698 1.081627 0.000000 11 H 2.494969 3.599537 4.337487 2.432585 2.486197 12 H 4.268072 2.432185 2.486117 3.599342 4.337426 13 C 3.482156 3.058783 3.344534 2.663180 2.668923 14 H 4.326876 3.287402 3.370896 2.717919 2.285942 15 H 3.770408 4.129378 4.407935 3.701022 3.661925 16 C 3.997799 2.663067 2.668905 3.059003 3.344860 17 H 4.954839 2.718162 2.286212 3.288011 3.371723 18 H 4.464023 3.700858 3.662025 4.129495 4.408238 19 C 3.692118 2.317171 3.219964 2.317158 3.219995 20 H 3.213592 3.010386 3.997899 3.010408 3.997920 21 O 4.100470 1.419294 2.098858 2.330645 3.246278 22 O 3.315187 2.330657 3.246240 1.419262 2.098871 23 H 4.708874 3.108071 3.817282 3.108014 3.817291 11 12 13 14 15 11 H 0.000000 12 H 4.831362 0.000000 13 C 2.219927 3.526637 0.000000 14 H 2.510282 4.200547 1.103671 0.000000 15 H 2.597146 4.227558 1.109438 1.763219 0.000000 16 C 3.526650 2.219925 1.554250 2.206273 2.193172 17 H 4.200851 2.510212 2.206264 2.348103 2.918114 18 H 4.227277 2.597206 2.193173 2.918398 2.302816 19 C 4.092694 4.092089 4.702694 4.990316 5.668410 20 H 4.262124 4.261468 5.037265 5.515127 5.880660 21 O 4.454816 2.917096 4.336034 4.651510 5.357689 22 O 2.917639 4.454358 3.893096 4.016286 4.827396 23 H 4.973412 4.972821 5.661672 5.819697 6.660871 16 17 18 19 20 16 C 0.000000 17 H 1.103663 0.000000 18 H 1.109440 1.763236 0.000000 19 C 4.702632 4.990599 5.668137 0.000000 20 H 5.037141 5.515300 5.880234 1.100332 0.000000 21 O 3.892997 4.016438 4.827173 1.452570 2.103735 22 O 4.336087 4.651997 5.357552 1.452586 2.103713 23 H 5.661636 5.820032 6.660657 1.099917 1.797941 21 22 23 21 O 0.000000 22 O 2.345573 0.000000 23 H 2.094912 2.094926 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.709440 -0.686961 1.492333 2 6 0 0.951120 -1.334205 0.241513 3 6 0 0.951611 1.334298 0.241214 4 6 0 0.709689 0.687425 1.492150 5 1 0 0.312437 -1.240596 2.337833 6 1 0 0.312892 1.241417 2.337520 7 6 0 -0.585044 -0.728559 -0.848158 8 1 0 -0.310451 -1.307419 -1.719641 9 6 0 -0.585097 0.728477 -0.848345 10 1 0 -0.310414 1.307280 -1.719810 11 1 0 0.822101 2.415732 0.195894 12 1 0 0.821362 -2.415629 0.196513 13 6 0 2.068947 0.776874 -0.633318 14 1 0 1.970790 1.173539 -1.658556 15 1 0 3.044326 1.151200 -0.259999 16 6 0 2.068860 -0.777376 -0.632909 17 1 0 1.971064 -1.174564 -1.657969 18 1 0 3.044037 -1.151615 -0.258967 19 6 0 -2.480858 0.000053 0.267323 20 1 0 -2.488125 0.000129 1.367631 21 8 0 -1.783004 -1.172767 -0.230124 22 8 0 -1.782929 1.172806 -0.230221 23 1 0 -3.514572 0.000067 -0.108512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9611532 1.0618363 0.9787352 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3601149847 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000013 0.009614 0.000002 Ang= 1.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.000015 -0.013023 -0.000003 Ang= -1.49 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530618254 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0100 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 0.002189918 -0.014275019 0.010144015 2 6 0.029722101 -0.008028661 -0.031227977 3 6 0.029727474 0.008041073 -0.031218401 4 6 0.002195296 0.014267999 0.010155376 5 1 -0.002465663 0.001064595 0.001067256 6 1 -0.002466974 -0.001062947 0.001064561 7 6 -0.018282840 0.018857277 0.032346522 8 1 0.006457290 -0.001427015 -0.008076702 9 6 -0.018284105 -0.018871169 0.032352818 10 1 0.006459775 0.001427540 -0.008087495 11 1 -0.002974780 0.000250713 0.001862447 12 1 -0.002977824 -0.000252216 0.001864196 13 6 -0.010561273 -0.005686135 0.001999599 14 1 -0.000355976 0.001466360 0.003770032 15 1 0.006595953 0.002843504 -0.002659040 16 6 -0.010559730 0.005688049 0.002009500 17 1 -0.000354532 -0.001468436 0.003765604 18 1 0.006597158 -0.002842832 -0.002665531 19 6 -0.015334044 0.000003042 -0.010132368 20 1 -0.002755572 0.000001447 -0.002934190 21 8 0.000064746 -0.022061138 -0.001910255 22 8 0.000059241 0.022063377 -0.001911200 23 1 -0.002695640 0.000000589 -0.001578764 ------------------------------------------------------------------- Cartesian Forces: Max 0.032352818 RMS 0.012034123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027760252 RMS 0.004823918 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00576 0.01118 0.01180 0.02112 Eigenvalues --- 0.02154 0.02324 0.02516 0.03266 0.03869 Eigenvalues --- 0.03903 0.03907 0.04615 0.04743 0.04989 Eigenvalues --- 0.05134 0.05731 0.06458 0.06498 0.06884 Eigenvalues --- 0.06982 0.07082 0.08087 0.08139 0.08270 Eigenvalues --- 0.08287 0.08472 0.09637 0.09816 0.10234 Eigenvalues --- 0.10928 0.11683 0.11995 0.12810 0.13015 Eigenvalues --- 0.15065 0.15593 0.16846 0.19835 0.20304 Eigenvalues --- 0.25427 0.28670 0.30934 0.31170 0.32464 Eigenvalues --- 0.32737 0.33061 0.33197 0.33961 0.34673 Eigenvalues --- 0.34902 0.35001 0.35277 0.35279 0.36645 Eigenvalues --- 0.36701 0.36824 0.37556 0.41472 0.41642 Eigenvalues --- 0.41911 0.44636 0.48945 RFO step: Lambda=-3.74617631D-02 EMin= 1.22421911D-04 Quartic linear search produced a step of -0.00165. Iteration 1 RMS(Cart)= 0.04108714 RMS(Int)= 0.02937463 Iteration 2 RMS(Cart)= 0.03783399 RMS(Int)= 0.00645015 Iteration 3 RMS(Cart)= 0.01005514 RMS(Int)= 0.00199114 Iteration 4 RMS(Cart)= 0.00001500 RMS(Int)= 0.00199109 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00199109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70031 0.01049 -0.00002 0.08985 0.09026 2.79058 R2 2.59721 -0.01156 0.00000 -0.06663 -0.06563 2.53158 R3 2.05189 0.00044 0.00000 0.00016 0.00016 2.05205 R4 3.73860 -0.02776 0.00017 -0.46055 -0.46064 3.27796 R5 2.06001 -0.00068 -0.00001 0.00352 0.00351 2.06352 R6 2.88083 0.00054 0.00000 0.01683 0.01678 2.89762 R7 2.70027 0.01049 -0.00002 0.08984 0.09026 2.79052 R8 3.73938 -0.02776 0.00017 -0.46058 -0.46067 3.27871 R9 2.06000 -0.00068 -0.00001 0.00351 0.00350 2.06350 R10 2.88080 0.00054 0.00000 0.01684 0.01679 2.89760 R11 2.05190 0.00044 0.00000 0.00016 0.00017 2.05207 R12 2.04402 0.00401 0.00002 0.01386 0.01388 2.05790 R13 2.75340 0.00147 -0.00011 0.15015 0.15106 2.90446 R14 2.68208 -0.01535 -0.00010 0.01301 0.01345 2.69553 R15 2.04398 0.00402 0.00002 0.01386 0.01388 2.05786 R16 2.68202 -0.01536 -0.00010 0.01305 0.01348 2.69550 R17 2.08564 -0.00406 -0.00004 0.00243 0.00239 2.08803 R18 2.09653 -0.00765 -0.00007 0.00256 0.00249 2.09903 R19 2.93711 -0.00109 0.00003 -0.00392 -0.00403 2.93308 R20 2.08562 -0.00406 -0.00004 0.00243 0.00240 2.08802 R21 2.09654 -0.00766 -0.00007 0.00256 0.00249 2.09903 R22 2.07933 -0.00299 -0.00002 0.01380 0.01378 2.09310 R23 2.74496 -0.01845 -0.00015 -0.00054 -0.00222 2.74274 R24 2.74499 -0.01844 -0.00015 -0.00056 -0.00224 2.74275 R25 2.07854 -0.00196 -0.00001 0.00935 0.00934 2.08788 A1 2.04070 -0.00078 0.00000 -0.01840 -0.01932 2.02138 A2 2.10889 0.00011 -0.00001 0.00017 0.00054 2.10943 A3 2.10604 0.00071 0.00000 0.01410 0.01451 2.12055 A4 1.78456 0.00009 0.00001 0.04191 0.04262 1.82718 A5 2.05482 -0.00084 0.00000 -0.02406 -0.02649 2.02834 A6 2.04952 -0.00034 0.00001 -0.03389 -0.03731 2.01222 A7 1.76046 0.00174 0.00000 0.03765 0.03795 1.79841 A8 1.71284 0.00153 -0.00001 0.04339 0.04462 1.75746 A9 2.01080 -0.00082 0.00000 -0.01566 -0.01868 1.99212 A10 1.78437 0.00010 0.00001 0.04197 0.04267 1.82705 A11 2.05486 -0.00084 0.00000 -0.02406 -0.02648 2.02838 A12 2.04966 -0.00034 0.00001 -0.03389 -0.03731 2.01235 A13 1.76050 0.00174 0.00000 0.03762 0.03791 1.79841 A14 1.71265 0.00153 -0.00001 0.04339 0.04462 1.75727 A15 2.01083 -0.00082 0.00000 -0.01564 -0.01866 1.99217 A16 2.04075 -0.00078 0.00000 -0.01841 -0.01934 2.02142 A17 2.10602 0.00071 0.00000 0.01411 0.01451 2.12054 A18 2.10886 0.00011 -0.00001 0.00017 0.00054 2.10940 A19 1.65371 0.00330 0.00000 0.10626 0.10796 1.76167 A20 1.88203 0.00136 0.00000 0.00817 0.00812 1.89014 A21 1.89624 0.00174 0.00001 0.06899 0.06778 1.96402 A22 2.13539 -0.00215 -0.00001 -0.11929 -0.12205 2.01334 A23 1.97972 0.00017 0.00002 0.00756 -0.00595 1.97377 A24 1.88915 -0.00280 -0.00001 -0.02716 -0.02813 1.86102 A25 1.88185 0.00136 0.00000 0.00812 0.00807 1.88992 A26 1.65347 0.00331 0.00000 0.10640 0.10811 1.76158 A27 1.89628 0.00174 0.00001 0.06901 0.06779 1.96408 A28 2.13556 -0.00215 -0.00001 -0.11930 -0.12206 2.01350 A29 1.88919 -0.00279 -0.00001 -0.02716 -0.02813 1.86106 A30 1.97981 0.00017 0.00002 0.00753 -0.00599 1.97382 A31 1.91378 0.00035 -0.00001 -0.01180 -0.01165 1.90213 A32 1.90495 0.00041 0.00001 0.01536 0.01575 1.92069 A33 1.94493 -0.00096 -0.00001 -0.01533 -0.01640 1.92853 A34 1.84368 -0.00014 0.00000 0.00613 0.00602 1.84970 A35 1.93868 -0.00058 0.00001 -0.00102 -0.00082 1.93786 A36 1.91491 0.00098 0.00000 0.00826 0.00844 1.92335 A37 1.94491 -0.00096 -0.00001 -0.01535 -0.01642 1.92850 A38 1.91380 0.00035 -0.00001 -0.01180 -0.01165 1.90215 A39 1.90490 0.00041 0.00001 0.01537 0.01575 1.92066 A40 1.93868 -0.00058 0.00001 -0.00101 -0.00081 1.93787 A41 1.91491 0.00098 0.00000 0.00826 0.00845 1.92336 A42 1.84371 -0.00014 0.00000 0.00613 0.00602 1.84973 A43 1.92376 -0.00109 0.00002 0.01891 0.01882 1.94258 A44 1.92371 -0.00109 0.00002 0.01891 0.01883 1.94254 A45 1.91291 0.00261 -0.00007 -0.05973 -0.05976 1.85315 A46 1.87941 0.00457 0.00001 0.01285 0.01142 1.89083 A47 1.91188 -0.00252 0.00001 0.00527 0.00550 1.91738 A48 1.91188 -0.00252 0.00001 0.00526 0.00550 1.91737 A49 1.87751 0.00038 0.00000 0.01837 0.01985 1.89736 A50 1.87751 0.00038 0.00000 0.01837 0.01984 1.89735 D1 -1.09110 0.00134 0.00001 0.02940 0.02913 -1.06197 D2 -3.00041 -0.00047 0.00000 -0.03249 -0.03201 -3.03242 D3 0.75920 0.00309 0.00000 0.09346 0.09236 0.85156 D4 1.80208 0.00159 -0.00001 0.01309 0.01305 1.81513 D5 -0.10723 -0.00022 -0.00001 -0.04881 -0.04809 -0.15532 D6 -2.63081 0.00334 -0.00001 0.07715 0.07628 -2.55452 D7 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 D8 2.89362 0.00016 -0.00002 -0.01837 -0.01834 2.87529 D9 -2.89362 -0.00016 0.00002 0.01841 0.01837 -2.87525 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -3.09991 -0.00019 -0.00002 -0.08501 -0.08642 3.09685 D12 0.98049 0.00021 -0.00001 -0.00494 -0.00514 0.97536 D13 -1.06331 0.00184 0.00000 -0.01410 -0.01405 -1.07736 D14 -0.97458 -0.00041 -0.00002 -0.08192 -0.08297 -1.05755 D15 3.10583 -0.00002 -0.00001 -0.00186 -0.00169 3.10414 D16 1.06203 0.00162 0.00000 -0.01102 -0.01060 1.05143 D17 1.08052 -0.00037 -0.00003 -0.07583 -0.07689 1.00363 D18 -1.12226 0.00003 -0.00001 0.00424 0.00440 -1.11786 D19 3.11712 0.00166 -0.00001 -0.00492 -0.00452 3.11261 D20 -0.72014 -0.00287 0.00000 -0.08930 -0.08820 -0.80833 D21 -2.87387 -0.00172 -0.00001 -0.06914 -0.06832 -2.94219 D22 1.39743 -0.00199 0.00000 -0.07854 -0.07779 1.31964 D23 1.17181 -0.00196 0.00001 -0.02533 -0.02531 1.14650 D24 -0.98192 -0.00081 0.00000 -0.00517 -0.00543 -0.98735 D25 -2.99381 -0.00108 0.00001 -0.01457 -0.01490 -3.00871 D26 3.02414 0.00061 0.00000 0.03624 0.03613 3.06027 D27 0.87041 0.00176 -0.00001 0.05640 0.05601 0.92642 D28 -1.14148 0.00150 0.00000 0.04700 0.04654 -1.09494 D29 1.09100 -0.00134 -0.00001 -0.02942 -0.02915 1.06185 D30 -1.80221 -0.00159 0.00001 -0.01307 -0.01304 -1.81525 D31 3.00025 0.00047 0.00000 0.03247 0.03199 3.03224 D32 0.10704 0.00022 0.00001 0.04882 0.04810 0.15515 D33 -0.75901 -0.00309 0.00000 -0.09353 -0.09243 -0.85144 D34 2.63097 -0.00334 0.00001 -0.07718 -0.07632 2.55465 D35 -0.98073 -0.00021 0.00001 0.00502 0.00521 -0.97552 D36 3.09965 0.00019 0.00002 0.08506 0.08647 -3.09706 D37 1.06305 -0.00184 0.00000 0.01414 0.01408 1.07713 D38 -3.10606 0.00002 0.00001 0.00193 0.00176 -3.10430 D39 0.97433 0.00041 0.00002 0.08197 0.08302 1.05735 D40 -1.06228 -0.00162 0.00000 0.01105 0.01063 -1.05165 D41 1.12204 -0.00003 0.00001 -0.00417 -0.00433 1.11771 D42 -1.08076 0.00037 0.00003 0.07587 0.07693 -1.00382 D43 -3.11736 -0.00166 0.00001 0.00495 0.00454 -3.11282 D44 2.87327 0.00173 0.00001 0.06918 0.06836 2.94162 D45 -1.39806 0.00199 0.00000 0.07858 0.07783 -1.32023 D46 0.71954 0.00287 0.00000 0.08934 0.08823 0.80778 D47 0.98161 0.00081 0.00000 0.00513 0.00539 0.98700 D48 2.99347 0.00108 -0.00001 0.01453 0.01486 3.00834 D49 -1.17211 0.00196 -0.00001 0.02529 0.02527 -1.14684 D50 -0.87066 -0.00176 0.00001 -0.05641 -0.05602 -0.92669 D51 1.14120 -0.00149 0.00000 -0.04701 -0.04655 1.09465 D52 -3.02439 -0.00061 0.00000 -0.03625 -0.03614 -3.06053 D53 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D54 1.88235 0.00418 -0.00001 0.08011 0.07585 1.95820 D55 -2.04821 -0.00130 -0.00001 -0.07135 -0.06920 -2.11742 D56 -1.88238 -0.00418 0.00001 -0.07999 -0.07573 -1.95811 D57 -0.00019 0.00000 0.00000 0.00015 0.00015 -0.00004 D58 2.35243 -0.00548 0.00000 -0.15131 -0.14490 2.20753 D59 2.04856 0.00130 0.00001 0.07130 0.06915 2.11771 D60 -2.35243 0.00548 0.00000 0.15144 0.14503 -2.20741 D61 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00016 D62 1.95080 0.00024 0.00000 0.01536 0.01401 1.96481 D63 -2.51768 0.00514 0.00001 0.18092 0.18175 -2.33593 D64 -0.08844 -0.00080 0.00000 -0.01679 -0.01662 -0.10506 D65 -1.95093 -0.00023 0.00000 -0.01527 -0.01392 -1.96486 D66 0.08814 0.00080 0.00000 0.01682 0.01665 0.10480 D67 2.51777 -0.00514 -0.00001 -0.18100 -0.18184 2.33593 D68 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D69 2.13988 -0.00064 -0.00001 -0.02679 -0.02676 2.11312 D70 -2.11135 -0.00055 0.00000 -0.01486 -0.01466 -2.12602 D71 -2.13911 0.00064 0.00001 0.02677 0.02673 -2.11238 D72 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D73 2.03235 0.00009 0.00000 0.01191 0.01208 2.04443 D74 2.11216 0.00055 0.00000 0.01484 0.01464 2.12680 D75 -2.03152 -0.00009 0.00000 -0.01194 -0.01210 -2.04362 D76 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00042 D77 -1.95660 0.00103 -0.00004 -0.01214 -0.01225 -1.96885 D78 0.14248 0.00187 0.00000 0.02976 0.02986 0.17233 D79 2.22045 0.00009 0.00003 0.04654 0.04647 2.26692 D80 1.95675 -0.00103 0.00004 0.01213 0.01224 1.96899 D81 -0.14236 -0.00187 0.00000 -0.02976 -0.02986 -0.17222 D82 -2.22033 -0.00009 -0.00003 -0.04655 -0.04648 -2.26682 Item Value Threshold Converged? Maximum Force 0.027760 0.000450 NO RMS Force 0.004824 0.000300 NO Maximum Displacement 0.197453 0.001800 NO RMS Displacement 0.050009 0.001200 NO Predicted change in Energy=-3.410200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675486 0.669464 1.520264 2 6 0 -0.872182 1.312907 0.205744 3 6 0 -0.872711 -1.312974 0.205180 4 6 0 -0.675775 -0.670190 1.519954 5 1 0 -0.302101 1.236542 2.367721 6 1 0 -0.302643 -1.237816 2.367167 7 6 0 0.465559 0.768580 -0.755018 8 1 0 0.236116 1.235182 -1.711860 9 6 0 0.465560 -0.768394 -0.755419 10 1 0 0.236099 -1.234647 -1.712402 11 1 0 -0.768718 -2.399653 0.179059 12 1 0 -0.767888 2.399582 0.180170 13 6 0 -2.050124 -0.775676 -0.617103 14 1 0 -1.980293 -1.171838 -1.646213 15 1 0 -3.008091 -1.159295 -0.206107 16 6 0 -2.050000 0.776444 -0.616526 17 1 0 -1.980498 1.173363 -1.645358 18 1 0 -3.007730 1.159915 -0.204838 19 6 0 2.438295 -0.000184 0.238343 20 1 0 2.546451 -0.000414 1.340672 21 8 0 1.723761 1.176634 -0.221100 22 8 0 1.723646 -1.176777 -0.221519 23 1 0 3.464274 -0.000164 -0.171631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476709 0.000000 3 C 2.387133 2.625881 0.000000 4 C 1.339655 2.387132 1.476681 0.000000 5 H 1.085900 2.237179 3.391491 2.119898 0.000000 6 H 2.119900 3.391507 2.237145 1.085908 2.474358 7 C 2.547296 1.734620 2.654395 2.923731 3.249584 8 H 3.405537 2.216206 3.376039 3.860908 4.114932 9 C 2.923722 2.654280 1.735018 2.547472 3.789865 10 H 3.860926 3.376033 2.216464 3.405621 4.800400 11 H 3.350672 3.714097 1.091956 2.190361 4.269647 12 H 2.190365 1.091968 3.714119 3.350673 2.520913 13 C 2.923422 2.535114 1.533342 2.543025 4.001722 14 H 3.888379 3.291142 2.162015 3.460929 4.972755 15 H 3.430126 3.292949 2.180051 2.942484 4.437005 16 C 2.542951 1.533354 2.535128 2.923318 3.488921 17 H 3.460944 2.162040 3.291436 3.888469 4.350381 18 H 2.942088 2.180035 3.292659 3.429608 3.734215 19 C 3.433275 3.561534 3.561920 3.433491 3.684225 20 H 3.295735 3.834048 3.834427 3.295980 3.270954 21 O 3.007650 2.634328 3.622365 3.492822 3.287812 22 O 3.492599 3.622071 2.634709 3.007753 4.078226 23 H 4.522004 4.546582 4.546966 4.522211 4.707795 6 7 8 9 10 6 H 0.000000 7 C 3.789961 0.000000 8 H 4.800463 1.088994 0.000000 9 C 3.249775 1.536974 2.231981 0.000000 10 H 4.114990 2.232073 2.469828 1.088972 0.000000 11 H 2.520894 3.526136 4.218683 2.248932 2.438139 12 H 4.269669 2.248585 2.437956 3.526016 4.218700 13 C 3.489002 2.955065 3.235574 2.519494 2.576267 14 H 4.350412 3.246790 3.272694 2.634099 2.218269 15 H 3.734616 4.010518 4.304148 3.538474 3.577620 16 C 4.001615 2.519381 2.576146 2.955310 3.235997 17 H 4.972861 2.634341 2.218473 3.247401 3.273577 18 H 4.436420 3.538302 3.577614 4.010643 4.304544 19 C 3.684612 2.338685 3.190456 2.338673 3.190450 20 H 3.271421 3.051783 4.022722 3.051803 4.022726 21 O 4.078604 1.426411 2.106865 2.377330 3.201780 22 O 3.287989 2.377355 3.201781 1.426396 2.106865 23 H 4.708178 3.150174 3.784096 3.150122 3.784050 11 12 13 14 15 11 H 0.000000 12 H 4.799235 0.000000 13 C 2.216569 3.515969 0.000000 14 H 2.511386 4.190542 1.104938 0.000000 15 H 2.588751 4.222952 1.110757 1.769302 0.000000 16 C 3.515996 2.216554 1.552120 2.204749 2.198515 17 H 4.190865 2.511292 2.204747 2.345201 2.927231 18 H 4.222686 2.588803 2.198519 2.927501 2.319211 19 C 4.005733 4.005230 4.634553 4.944516 5.586071 20 H 4.253944 4.253420 5.055929 5.548435 5.881196 21 O 4.377488 2.804449 4.267381 4.611538 5.277046 22 O 2.804954 4.377149 3.815588 3.968493 4.731794 23 H 4.878396 4.877882 5.586452 5.761121 6.575430 16 17 18 19 20 16 C 0.000000 17 H 1.104931 0.000000 18 H 1.110759 1.769318 0.000000 19 C 4.634516 4.944823 5.585824 0.000000 20 H 5.055837 5.548639 5.880807 1.107622 0.000000 21 O 3.815466 3.968634 4.731549 1.451395 2.121649 22 O 4.267494 4.612066 5.276962 1.451402 2.121622 23 H 5.586436 5.761473 6.575235 1.104858 1.769027 21 22 23 21 O 0.000000 22 O 2.353411 0.000000 23 H 2.101591 2.101593 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.640903 -0.669675 1.514290 2 6 0 0.856961 -1.312897 0.202705 3 6 0 0.857349 1.312984 0.202568 4 6 0 0.641120 0.669979 1.514199 5 1 0 0.255118 -1.236909 2.356071 6 1 0 0.255527 1.237449 2.355919 7 6 0 -0.466526 -0.768489 -0.777554 8 1 0 -0.222999 -1.234925 -1.730990 9 6 0 -0.466608 0.768485 -0.777710 10 1 0 -0.223113 1.234903 -1.731138 11 1 0 0.753689 2.399662 0.175092 12 1 0 0.753117 -2.399573 0.175426 13 6 0 2.046767 0.775882 -0.602382 14 1 0 1.992067 1.172206 -1.632346 15 1 0 2.998560 1.159488 -0.177271 16 6 0 2.046723 -0.776238 -0.602054 17 1 0 1.992394 -1.172996 -1.631862 18 1 0 2.998312 -1.159723 -0.176377 19 6 0 -2.453711 0.000008 0.186787 20 1 0 -2.578080 0.000055 1.287405 21 8 0 -1.732426 -1.176697 -0.262278 22 8 0 -1.732439 1.176713 -0.262319 23 1 0 -3.473545 -0.000003 -0.238242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9869019 1.1132247 1.0184143 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.4816620343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.87D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.000025 0.012768 -0.000011 Ang= -1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.571593216 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0101 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 0.003159105 0.004501639 0.004429450 2 6 0.040471196 -0.010887555 -0.030579165 3 6 0.040512520 0.010907927 -0.030601385 4 6 0.003159505 -0.004507226 0.004433469 5 1 -0.005222728 0.001853295 0.001464722 6 1 -0.005224045 -0.001848891 0.001459950 7 6 -0.024744366 0.003385345 0.030614941 8 1 0.010653885 0.000278407 -0.006240548 9 6 -0.024777522 -0.003409565 0.030666085 10 1 0.010649498 -0.000277056 -0.006249302 11 1 -0.005584823 -0.000137696 0.003863749 12 1 -0.005587132 0.000134159 0.003867113 13 6 -0.014697121 -0.007501496 0.003420603 14 1 -0.000918928 0.001904185 0.004844441 15 1 0.008201658 0.003320803 -0.003190942 16 6 -0.014691072 0.007501324 0.003430831 17 1 -0.000917490 -0.001907483 0.004839559 18 1 0.008202874 -0.003319842 -0.003198104 19 6 -0.009474986 0.000001705 -0.007557183 20 1 -0.008987105 0.000002895 -0.004997134 21 8 0.001192430 -0.021473654 0.000019047 22 8 0.001178580 0.021476606 0.000018847 23 1 -0.006553932 0.000002174 -0.004759042 ------------------------------------------------------------------- Cartesian Forces: Max 0.040512520 RMS 0.012696129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029581264 RMS 0.005316498 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.10D-02 DEPred=-3.41D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 1.4270D+00 2.7283D+00 Trust test= 1.20D+00 RLast= 9.09D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00587 0.00703 0.01225 0.01339 Eigenvalues --- 0.02159 0.02176 0.02427 0.02539 0.03325 Eigenvalues --- 0.03993 0.04130 0.04880 0.04992 0.05273 Eigenvalues --- 0.05275 0.05744 0.06030 0.06453 0.06609 Eigenvalues --- 0.06913 0.07174 0.07304 0.08035 0.08054 Eigenvalues --- 0.08064 0.08089 0.09212 0.09785 0.10716 Eigenvalues --- 0.11783 0.11845 0.12144 0.12668 0.13435 Eigenvalues --- 0.14931 0.15455 0.17225 0.18324 0.19591 Eigenvalues --- 0.23515 0.25758 0.28573 0.30988 0.32464 Eigenvalues --- 0.32629 0.33061 0.33132 0.33962 0.34602 Eigenvalues --- 0.34902 0.34963 0.35265 0.35277 0.36052 Eigenvalues --- 0.36708 0.36824 0.37430 0.40869 0.41052 Eigenvalues --- 0.41498 0.43976 1.27188 RFO step: Lambda=-2.89380919D-02 EMin= 6.92724586D-05 Quartic linear search produced a step of 0.84299. Iteration 1 RMS(Cart)= 0.06669667 RMS(Int)= 0.05027143 Iteration 2 RMS(Cart)= 0.03913052 RMS(Int)= 0.02655200 Iteration 3 RMS(Cart)= 0.03768782 RMS(Int)= 0.00410171 Iteration 4 RMS(Cart)= 0.00560685 RMS(Int)= 0.00219772 Iteration 5 RMS(Cart)= 0.00000749 RMS(Int)= 0.00219770 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00219770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79058 0.00305 0.07609 0.09486 0.17029 2.96087 R2 2.53158 0.00195 -0.05533 -0.08919 -0.14608 2.38550 R3 2.05205 0.00032 0.00014 0.00465 0.00478 2.05684 R4 3.27796 -0.02954 -0.38832 -0.26223 -0.64951 2.62845 R5 2.06352 -0.00049 0.00296 -0.00608 -0.00312 2.06040 R6 2.89762 0.00211 0.01415 -0.00305 0.01058 2.90820 R7 2.79052 0.00306 0.07608 0.09484 0.17028 2.96080 R8 3.27871 -0.02958 -0.38834 -0.26203 -0.64933 2.62938 R9 2.06350 -0.00049 0.00295 -0.00607 -0.00311 2.06038 R10 2.89760 0.00211 0.01416 -0.00302 0.01062 2.90822 R11 2.05207 0.00031 0.00014 0.00463 0.00477 2.05684 R12 2.05790 0.00336 0.01170 0.03847 0.05017 2.10807 R13 2.90446 -0.00638 0.12734 0.05873 0.18881 3.09327 R14 2.69553 -0.01498 0.01134 -0.11615 -0.10489 2.59064 R15 2.05786 0.00337 0.01170 0.03854 0.05024 2.10810 R16 2.69550 -0.01499 0.01136 -0.11621 -0.10492 2.59058 R17 2.08803 -0.00525 0.00202 -0.03956 -0.03754 2.05049 R18 2.09903 -0.00940 0.00210 -0.07727 -0.07517 2.02386 R19 2.93308 -0.00019 -0.00339 -0.03068 -0.03561 2.89747 R20 2.08802 -0.00525 0.00202 -0.03952 -0.03750 2.05052 R21 2.09903 -0.00940 0.00210 -0.07730 -0.07520 2.02383 R22 2.09310 -0.00585 0.01161 -0.02053 -0.00891 2.08419 R23 2.74274 -0.02132 -0.00187 -0.18203 -0.18361 2.55913 R24 2.74275 -0.02131 -0.00189 -0.18202 -0.18362 2.55913 R25 2.08788 -0.00432 0.00787 -0.01096 -0.00309 2.08479 A1 2.02138 -0.00193 -0.01629 -0.00199 -0.01980 2.00158 A2 2.10943 0.00047 0.00045 0.00315 0.00402 2.11345 A3 2.12055 0.00161 0.01223 0.01124 0.02367 2.14422 A4 1.82718 -0.00043 0.03593 -0.05462 -0.01832 1.80886 A5 2.02834 -0.00197 -0.02233 0.03798 0.01226 2.04060 A6 2.01222 -0.00112 -0.03145 0.03410 0.00134 2.01356 A7 1.79841 0.00397 0.03199 -0.02545 0.00855 1.80696 A8 1.75746 0.00267 0.03761 0.00028 0.03765 1.79510 A9 1.99212 -0.00132 -0.01575 -0.01492 -0.03367 1.95845 A10 1.82705 -0.00043 0.03597 -0.05468 -0.01833 1.80871 A11 2.02838 -0.00197 -0.02232 0.03802 0.01231 2.04069 A12 2.01235 -0.00112 -0.03145 0.03411 0.00134 2.01370 A13 1.79841 0.00397 0.03196 -0.02551 0.00847 1.80688 A14 1.75727 0.00268 0.03762 0.00028 0.03765 1.79492 A15 1.99217 -0.00132 -0.01573 -0.01492 -0.03365 1.95852 A16 2.02142 -0.00193 -0.01630 -0.00202 -0.01985 2.00157 A17 2.12054 0.00161 0.01223 0.01127 0.02371 2.14425 A18 2.10940 0.00047 0.00045 0.00316 0.00404 2.11344 A19 1.76167 0.00420 0.09101 -0.00325 0.08750 1.84917 A20 1.89014 0.00318 0.00684 0.01437 0.02316 1.91331 A21 1.96402 -0.00056 0.05714 -0.04172 0.01466 1.97868 A22 2.01334 -0.00214 -0.10288 0.09732 -0.01210 2.00124 A23 1.97377 -0.00212 -0.00502 -0.01724 -0.03574 1.93803 A24 1.86102 -0.00204 -0.02371 -0.04687 -0.07372 1.78731 A25 1.88992 0.00320 0.00680 0.01427 0.02304 1.91295 A26 1.76158 0.00419 0.09113 -0.00336 0.08751 1.84909 A27 1.96408 -0.00057 0.05715 -0.04169 0.01470 1.97877 A28 2.01350 -0.00214 -0.10289 0.09735 -0.01208 2.00143 A29 1.86106 -0.00204 -0.02372 -0.04680 -0.07365 1.78741 A30 1.97382 -0.00211 -0.00505 -0.01718 -0.03573 1.93809 A31 1.90213 0.00086 -0.00982 0.01181 0.00254 1.90466 A32 1.92069 0.00002 0.01327 -0.00054 0.01366 1.93435 A33 1.92853 -0.00117 -0.01382 0.00300 -0.01384 1.91469 A34 1.84970 -0.00025 0.00507 -0.01405 -0.00930 1.84040 A35 1.93786 -0.00158 -0.00069 -0.01405 -0.01457 1.92330 A36 1.92335 0.00216 0.00712 0.01321 0.02166 1.94501 A37 1.92850 -0.00118 -0.01384 0.00295 -0.01391 1.91459 A38 1.90215 0.00087 -0.00982 0.01185 0.00258 1.90473 A39 1.92066 0.00002 0.01328 -0.00055 0.01365 1.93431 A40 1.93787 -0.00158 -0.00068 -0.01405 -0.01456 1.92331 A41 1.92336 0.00216 0.00712 0.01324 0.02170 1.94505 A42 1.84973 -0.00025 0.00507 -0.01405 -0.00931 1.84042 A43 1.94258 -0.00296 0.01587 -0.00325 0.01149 1.95407 A44 1.94254 -0.00295 0.01587 -0.00323 0.01151 1.95405 A45 1.85315 0.00769 -0.05038 0.06870 0.01854 1.87169 A46 1.89083 0.00566 0.00963 0.02830 0.03856 1.92939 A47 1.91738 -0.00384 0.00464 -0.04643 -0.04229 1.87509 A48 1.91737 -0.00384 0.00463 -0.04643 -0.04230 1.87508 A49 1.89736 -0.00096 0.01673 0.02879 0.04717 1.94453 A50 1.89735 -0.00095 0.01673 0.02877 0.04715 1.94450 D1 -1.06197 0.00258 0.02456 -0.02148 0.00512 -1.05684 D2 -3.03242 -0.00101 -0.02699 0.02608 0.00065 -3.03178 D3 0.85156 0.00501 0.07786 -0.03842 0.03965 0.89121 D4 1.81513 0.00340 0.01100 0.03062 0.04264 1.85777 D5 -0.15532 -0.00019 -0.04054 0.07818 0.03817 -0.11716 D6 -2.55452 0.00584 0.06431 0.01368 0.07717 -2.47735 D7 0.00002 0.00000 0.00003 -0.00007 -0.00004 -0.00002 D8 2.87529 0.00064 -0.01546 0.05110 0.03486 2.91015 D9 -2.87525 -0.00064 0.01549 -0.05118 -0.03491 -2.91016 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 3.09685 0.00188 -0.07285 0.14133 0.06867 -3.11766 D12 0.97536 0.00081 -0.00433 0.02609 0.02179 0.99714 D13 -1.07736 0.00162 -0.01184 0.09930 0.08943 -0.98793 D14 -1.05755 0.00128 -0.06994 0.14856 0.07821 -0.97934 D15 3.10414 0.00022 -0.00142 0.03332 0.03132 3.13546 D16 1.05143 0.00102 -0.00894 0.10652 0.09896 1.15039 D17 1.00363 0.00216 -0.06482 0.12393 0.05874 1.06238 D18 -1.11786 0.00110 0.00371 0.00870 0.01185 -1.10601 D19 3.11261 0.00190 -0.00381 0.08190 0.07950 -3.09108 D20 -0.80833 -0.00511 -0.07435 0.03307 -0.04100 -0.84933 D21 -2.94219 -0.00296 -0.05759 0.04088 -0.01588 -2.95806 D22 1.31964 -0.00316 -0.06558 0.05130 -0.01384 1.30580 D23 1.14650 -0.00449 -0.02134 -0.01745 -0.03970 1.10680 D24 -0.98735 -0.00234 -0.00458 -0.00965 -0.01458 -1.00193 D25 -3.00871 -0.00255 -0.01256 0.00077 -0.01253 -3.02125 D26 3.06027 0.00106 0.03046 -0.05204 -0.02256 3.03771 D27 0.92642 0.00322 0.04722 -0.04424 0.00256 0.92898 D28 -1.09494 0.00301 0.03923 -0.03382 0.00460 -1.09034 D29 1.06185 -0.00257 -0.02457 0.02159 -0.00503 1.05681 D30 -1.81525 -0.00340 -0.01099 -0.03058 -0.04259 -1.85784 D31 3.03224 0.00101 0.02697 -0.02605 -0.00064 3.03160 D32 0.15515 0.00019 0.04055 -0.07822 -0.03820 0.11695 D33 -0.85144 -0.00501 -0.07792 0.03856 -0.03956 -0.89100 D34 2.55465 -0.00584 -0.06434 -0.01360 -0.07712 2.47753 D35 -0.97552 -0.00081 0.00439 -0.02622 -0.02185 -0.99738 D36 -3.09706 -0.00187 0.07289 -0.14137 -0.06867 3.11746 D37 1.07713 -0.00162 0.01187 -0.09936 -0.08947 0.98766 D38 -3.10430 -0.00022 0.00148 -0.03345 -0.03140 -3.13570 D39 1.05735 -0.00128 0.06998 -0.14860 -0.07821 0.97913 D40 -1.05165 -0.00102 0.00896 -0.10660 -0.09901 -1.15067 D41 1.11771 -0.00110 -0.00365 -0.00883 -0.01192 1.10579 D42 -1.00382 -0.00216 0.06486 -0.12398 -0.05874 -1.06256 D43 -3.11282 -0.00190 0.00383 -0.08197 -0.07954 3.09082 D44 2.94162 0.00296 0.05762 -0.04091 0.01587 2.95750 D45 -1.32023 0.00317 0.06561 -0.05135 0.01382 -1.30642 D46 0.80778 0.00511 0.07438 -0.03312 0.04099 0.84876 D47 0.98700 0.00234 0.00455 0.00969 0.01458 1.00159 D48 3.00834 0.00254 0.01253 -0.00075 0.01252 3.02086 D49 -1.14684 0.00449 0.02130 0.01748 0.03969 -1.10715 D50 -0.92669 -0.00322 -0.04723 0.04433 -0.00248 -0.92917 D51 1.09465 -0.00301 -0.03924 0.03390 -0.00454 1.09011 D52 -3.06053 -0.00106 -0.03047 0.05212 0.02263 -3.03790 D53 0.00013 0.00000 -0.00003 0.00006 0.00004 0.00017 D54 1.95820 0.00607 0.06394 0.05870 0.11860 2.07680 D55 -2.11742 0.00007 -0.05834 0.06836 0.01203 -2.10538 D56 -1.95811 -0.00607 -0.06384 -0.05879 -0.11859 -2.07670 D57 -0.00004 0.00000 0.00013 -0.00015 -0.00003 -0.00007 D58 2.20753 -0.00599 -0.12215 0.00951 -0.10659 2.10094 D59 2.11771 -0.00008 0.05829 -0.06828 -0.01200 2.10571 D60 -2.20741 0.00599 0.12226 -0.00964 0.10657 -2.10084 D61 0.00016 0.00000 -0.00002 0.00002 0.00000 0.00017 D62 1.96481 0.00153 0.01181 -0.05837 -0.04535 1.91946 D63 -2.33593 0.00510 0.15322 -0.10045 0.05161 -2.28432 D64 -0.10506 -0.00074 -0.01401 -0.02253 -0.03518 -0.14024 D65 -1.96486 -0.00154 -0.01174 0.05838 0.04543 -1.91943 D66 0.10480 0.00075 0.01404 0.02248 0.03517 0.13996 D67 2.33593 -0.00510 -0.15329 0.10054 -0.05159 2.28435 D68 0.00036 0.00000 -0.00001 0.00001 0.00000 0.00036 D69 2.11312 -0.00076 -0.02256 0.00757 -0.01530 2.09782 D70 -2.12602 -0.00069 -0.01236 -0.01011 -0.02243 -2.14845 D71 -2.11238 0.00075 0.02254 -0.00754 0.01531 -2.09707 D72 0.00038 0.00000 -0.00001 0.00002 0.00001 0.00039 D73 2.04443 0.00007 0.01018 -0.01766 -0.00712 2.03731 D74 2.12680 0.00069 0.01234 0.01016 0.02246 2.14927 D75 -2.04362 -0.00007 -0.01020 0.01772 0.00717 -2.03646 D76 0.00042 0.00000 -0.00001 0.00004 0.00003 0.00046 D77 -1.96885 0.00380 -0.01033 0.03005 0.01905 -1.94980 D78 0.17233 0.00202 0.02517 0.04304 0.06949 0.24183 D79 2.26692 -0.00149 0.03918 -0.02368 0.01590 2.28282 D80 1.96899 -0.00380 0.01032 -0.03003 -0.01904 1.94994 D81 -0.17222 -0.00202 -0.02517 -0.04301 -0.06947 -0.24169 D82 -2.26682 0.00149 -0.03919 0.02371 -0.01588 -2.28269 Item Value Threshold Converged? Maximum Force 0.029581 0.000450 NO RMS Force 0.005316 0.000300 NO Maximum Displacement 0.542014 0.001800 NO RMS Displacement 0.127843 0.001200 NO Predicted change in Energy=-5.736181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488634 0.630781 1.511366 2 6 0 -0.745839 1.285398 0.111272 3 6 0 -0.746361 -1.285473 0.110772 4 6 0 -0.488881 -0.631569 1.511106 5 1 0 -0.121369 1.221018 2.348874 6 1 0 -0.121863 -1.222323 2.348357 7 6 0 0.307712 0.818516 -0.667632 8 1 0 0.175779 1.284273 -1.672671 9 6 0 0.307784 -0.818372 -0.668078 10 1 0 0.175832 -1.283787 -1.673290 11 1 0 -0.649772 -2.369614 0.046904 12 1 0 -0.648962 2.369556 0.048001 13 6 0 -1.984127 -0.766231 -0.642042 14 1 0 -1.963902 -1.140484 -1.660329 15 1 0 -2.883438 -1.157799 -0.212029 16 6 0 -1.984000 0.767047 -0.641490 17 1 0 -1.964115 1.142046 -1.659524 18 1 0 -2.883022 1.158490 -0.210799 19 6 0 2.164600 -0.000180 0.307384 20 1 0 2.259630 -0.000405 1.406188 21 8 0 1.541176 1.112928 -0.146792 22 8 0 1.541128 -1.113093 -0.147216 23 1 0 3.186166 -0.000129 -0.109152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566825 0.000000 3 C 2.387492 2.570871 0.000000 4 C 1.262350 2.387535 1.566787 0.000000 5 H 1.088432 2.323999 3.417926 2.066156 0.000000 6 H 2.066173 3.417976 2.323956 1.088431 2.443342 7 C 2.327541 1.390913 2.478659 2.735728 3.073342 8 H 3.317618 2.007942 3.261074 3.774740 4.033005 9 C 2.735745 2.478579 1.391406 2.327748 3.666781 10 H 3.774801 3.261112 2.008313 3.317772 4.747651 11 H 3.342602 3.656841 1.090308 2.278283 4.297781 12 H 2.278263 1.090315 3.656865 3.342612 2.625169 13 C 2.970742 2.511975 1.538962 2.624869 4.045319 14 H 3.920899 3.241473 2.154118 3.534498 5.004531 15 H 3.450246 3.262371 2.165086 2.996667 4.454888 16 C 2.624782 1.538955 2.512068 2.970720 3.552150 17 H 3.534541 2.154174 3.241870 3.921086 4.412393 18 H 2.996234 2.165037 3.262159 3.449808 3.765974 19 C 2.981164 3.187762 3.188155 2.981369 3.299191 20 H 2.821775 3.516097 3.516459 2.822001 2.837197 21 O 2.664973 2.307981 3.324378 3.148496 3.000682 22 O 3.148321 3.324122 2.308436 2.665114 3.800321 23 H 4.065499 4.142683 4.143096 4.065700 4.298009 6 7 8 9 10 6 H 0.000000 7 C 3.666844 0.000000 8 H 4.747661 1.115544 0.000000 9 C 3.073540 1.636888 2.334041 0.000000 10 H 4.033118 2.334184 2.568060 1.115560 0.000000 11 H 2.625195 3.404631 4.121816 1.958179 2.195384 12 H 4.297798 1.957826 2.195165 3.404558 4.121898 13 C 3.552257 2.786504 3.151501 2.292652 2.448829 14 H 4.412410 3.159645 3.233858 2.499775 2.144567 15 H 3.766435 3.781115 4.178038 3.241463 3.392682 16 C 4.045285 2.292439 2.448572 2.786850 3.152048 17 H 5.004722 2.499944 2.144656 3.160337 3.234847 18 H 4.454385 3.241151 3.392515 3.781313 4.178539 19 C 3.299563 2.251434 3.086397 2.251384 3.086408 20 H 2.837653 2.963333 3.933473 2.963335 3.933506 21 O 3.800640 1.370907 2.054744 2.350088 3.152554 22 O 3.000892 2.350161 3.152547 1.370874 2.054767 23 H 4.298390 3.044269 3.627218 3.044175 3.627177 11 12 13 14 15 11 H 0.000000 12 H 4.739171 0.000000 13 C 2.196814 3.477353 0.000000 14 H 2.480392 4.119204 1.085073 0.000000 15 H 2.554370 4.183627 1.070979 1.715639 0.000000 16 C 3.477455 2.196761 1.533278 2.162663 2.167592 17 H 4.119606 2.480332 2.162682 2.282530 2.868743 18 H 4.183460 2.554345 2.167610 2.869007 2.316290 19 C 3.688192 3.687690 4.324371 4.713462 5.205051 20 H 3.990667 3.990150 4.774014 5.342427 5.514466 21 O 4.118964 2.532540 4.025453 4.433309 4.973697 22 O 2.533095 4.118670 3.576673 3.817787 4.425266 23 H 4.511455 4.510910 5.253838 5.498160 6.179876 16 17 18 19 20 16 C 0.000000 17 H 1.085087 0.000000 18 H 1.070964 1.715653 0.000000 19 C 4.324336 4.713777 5.204759 0.000000 20 H 4.773925 5.342640 5.514032 1.102906 0.000000 21 O 3.576482 3.817888 4.424895 1.354232 2.041430 22 O 4.025638 4.433898 4.973654 1.354236 2.041417 23 H 5.253814 5.498510 6.179625 1.103222 1.776154 21 22 23 21 O 0.000000 22 O 2.226021 0.000000 23 H 1.986531 1.986526 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.269987 -0.630955 1.528566 2 6 0 0.697045 -1.285358 0.170508 3 6 0 0.697356 1.285512 0.170396 4 6 0 0.270133 0.631395 1.528494 5 1 0 -0.197167 -1.221338 2.314631 6 1 0 -0.196868 1.222003 2.314481 7 6 0 -0.253065 -0.818463 -0.731678 8 1 0 0.001192 -1.284072 -1.713005 9 6 0 -0.253252 0.818424 -0.731926 10 1 0 0.000947 1.283988 -1.713306 11 1 0 0.609216 2.369654 0.095298 12 1 0 0.608773 -2.369516 0.095698 13 6 0 2.018166 0.766482 -0.424982 14 1 0 2.122951 1.140872 -1.438014 15 1 0 2.857903 1.158072 0.112136 16 6 0 2.018132 -0.766795 -0.424640 17 1 0 2.123302 -1.141658 -1.437473 18 1 0 2.857581 -1.158218 0.113019 19 6 0 -2.215607 -0.000064 0.008324 20 1 0 -2.444691 0.000003 1.087176 21 8 0 -1.541067 -1.113055 -0.366096 22 8 0 -1.541200 1.112966 -0.366235 23 1 0 -3.178370 -0.000149 -0.530366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0851175 1.2937303 1.1691127 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 697.7267632531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.84D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998573 0.000014 0.053408 -0.000017 Ang= 6.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529385660 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0065 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 -0.012558508 0.110246333 -0.010970513 2 6 -0.052799488 0.021939090 0.055505417 3 6 -0.052437512 -0.021804618 0.055220271 4 6 -0.012606806 -0.110237679 -0.011029817 5 1 -0.005877938 0.002954748 -0.001226450 6 1 -0.005878008 -0.002949182 -0.001225890 7 6 0.044064857 -0.054084371 -0.077647584 8 1 0.012532237 -0.011288583 0.001028455 9 6 0.043687877 0.053947559 -0.077347228 10 1 0.012529128 0.011296770 0.001049475 11 1 -0.011393918 -0.005730393 0.014934644 12 1 -0.011390040 0.005727296 0.014940587 13 6 -0.006469951 -0.002728305 0.009755690 14 1 0.002064985 -0.004013933 -0.005979420 15 1 -0.013527942 -0.004284354 0.008195382 16 6 -0.006455119 0.002713437 0.009742886 17 1 0.002064926 0.004014515 -0.005968602 18 1 -0.013532441 0.004282190 0.008208195 19 6 0.060417986 -0.000000755 0.016108290 20 1 -0.003917607 -0.000000565 0.002453393 21 8 0.013668292 0.042231577 -0.004693969 22 8 0.013633770 -0.042231207 -0.004706477 23 1 0.004181217 0.000000430 0.003653264 ------------------------------------------------------------------- Cartesian Forces: Max 0.110246333 RMS 0.031737879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129308713 RMS 0.018892602 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 4.22D-02 DEPred=-5.74D-02 R=-7.36D-01 Trust test=-7.36D-01 RLast= 1.14D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60286. Iteration 1 RMS(Cart)= 0.04893778 RMS(Int)= 0.02121154 Iteration 2 RMS(Cart)= 0.03455677 RMS(Int)= 0.00035922 Iteration 3 RMS(Cart)= 0.00024230 RMS(Int)= 0.00027926 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96087 -0.02139 -0.10266 0.00000 -0.10241 2.85846 R2 2.38550 0.09542 0.08807 0.00000 0.08865 2.47415 R3 2.05684 -0.00133 -0.00288 0.00000 -0.00288 2.05395 R4 2.62845 0.12931 0.39156 0.00000 0.39127 3.01972 R5 2.06040 0.00382 0.00188 0.00000 0.00188 2.06228 R6 2.90820 0.00995 -0.00638 0.00000 -0.00627 2.90194 R7 2.96080 -0.02137 -0.10265 0.00000 -0.10240 2.85840 R8 2.62938 0.12893 0.39146 0.00000 0.39116 3.02054 R9 2.06038 0.00381 0.00188 0.00000 0.00188 2.06226 R10 2.90822 0.00996 -0.00640 0.00000 -0.00629 2.90193 R11 2.05684 -0.00132 -0.00287 0.00000 -0.00287 2.05396 R12 2.10807 -0.00712 -0.03025 0.00000 -0.03025 2.07783 R13 3.09327 -0.00987 -0.11383 0.00000 -0.11429 2.97897 R14 2.59064 0.04507 0.06323 0.00000 0.06335 2.65398 R15 2.10810 -0.00714 -0.03029 0.00000 -0.03029 2.07781 R16 2.59058 0.04506 0.06325 0.00000 0.06337 2.65394 R17 2.05049 0.00704 0.02263 0.00000 0.02263 2.07312 R18 2.02386 0.01622 0.04532 0.00000 0.04532 2.06917 R19 2.89747 0.01514 0.02147 0.00000 0.02179 2.91927 R20 2.05052 0.00703 0.02261 0.00000 0.02261 2.07312 R21 2.02383 0.01623 0.04534 0.00000 0.04534 2.06916 R22 2.08419 0.00211 0.00537 0.00000 0.00537 2.08956 R23 2.55913 0.04074 0.11069 0.00000 0.11033 2.66946 R24 2.55913 0.04075 0.11070 0.00000 0.11034 2.66947 R25 2.08479 0.00249 0.00186 0.00000 0.00186 2.08665 A1 2.00158 -0.00412 0.01194 0.00000 0.01211 2.01369 A2 2.11345 -0.00123 -0.00242 0.00000 -0.00245 2.11100 A3 2.14422 0.00590 -0.01427 0.00000 -0.01423 2.12999 A4 1.80886 0.00922 0.01104 0.00000 0.01113 1.81999 A5 2.04060 -0.00358 -0.00739 0.00000 -0.00708 2.03352 A6 2.01356 -0.01211 -0.00081 0.00000 -0.00120 2.01235 A7 1.80696 0.00259 -0.00515 0.00000 -0.00559 1.80136 A8 1.79510 0.00667 -0.02270 0.00000 -0.02236 1.77275 A9 1.95845 0.00193 0.02030 0.00000 0.02039 1.97884 A10 1.80871 0.00925 0.01105 0.00000 0.01114 1.81985 A11 2.04069 -0.00358 -0.00742 0.00000 -0.00711 2.03358 A12 2.01370 -0.01213 -0.00081 0.00000 -0.00121 2.01249 A13 1.80688 0.00254 -0.00511 0.00000 -0.00555 1.80134 A14 1.79492 0.00670 -0.02270 0.00000 -0.02236 1.77256 A15 1.95852 0.00194 0.02029 0.00000 0.02038 1.97890 A16 2.00157 -0.00410 0.01197 0.00000 0.01214 2.01371 A17 2.14425 0.00589 -0.01429 0.00000 -0.01425 2.12999 A18 2.11344 -0.00124 -0.00243 0.00000 -0.00246 2.11098 A19 1.84917 0.00759 -0.05275 0.00000 -0.05243 1.79674 A20 1.91331 -0.00437 -0.01396 0.00000 -0.01449 1.89882 A21 1.97868 0.00398 -0.00884 0.00000 -0.00894 1.96975 A22 2.00124 -0.00665 0.00729 0.00000 0.00843 2.00968 A23 1.93803 -0.00729 0.02155 0.00000 0.02209 1.96012 A24 1.78731 0.00632 0.04444 0.00000 0.04504 1.83234 A25 1.91295 -0.00426 -0.01389 0.00000 -0.01441 1.89854 A26 1.84909 0.00754 -0.05276 0.00000 -0.05244 1.79666 A27 1.97877 0.00396 -0.00886 0.00000 -0.00896 1.96982 A28 2.00143 -0.00667 0.00728 0.00000 0.00842 2.00984 A29 1.78741 0.00628 0.04440 0.00000 0.04500 1.83241 A30 1.93809 -0.00728 0.02154 0.00000 0.02208 1.96016 A31 1.90466 -0.00354 -0.00153 0.00000 -0.00163 1.90304 A32 1.93435 -0.00159 -0.00823 0.00000 -0.00838 1.92598 A33 1.91469 0.00614 0.00834 0.00000 0.00885 1.92354 A34 1.84040 0.00180 0.00561 0.00000 0.00566 1.84606 A35 1.92330 -0.00164 0.00878 0.00000 0.00879 1.93208 A36 1.94501 -0.00153 -0.01306 0.00000 -0.01335 1.93166 A37 1.91459 0.00613 0.00838 0.00000 0.00889 1.92348 A38 1.90473 -0.00352 -0.00156 0.00000 -0.00165 1.90308 A39 1.93431 -0.00160 -0.00823 0.00000 -0.00837 1.92594 A40 1.92331 -0.00166 0.00878 0.00000 0.00878 1.93209 A41 1.94505 -0.00151 -0.01308 0.00000 -0.01337 1.93168 A42 1.84042 0.00180 0.00561 0.00000 0.00567 1.84609 A43 1.95407 0.00175 -0.00693 0.00000 -0.00672 1.94736 A44 1.95405 0.00174 -0.00694 0.00000 -0.00673 1.94732 A45 1.87169 -0.00080 -0.01118 0.00000 -0.01122 1.86047 A46 1.92939 -0.01757 -0.02325 0.00000 -0.02367 1.90572 A47 1.87509 0.00807 0.02550 0.00000 0.02569 1.90078 A48 1.87508 0.00808 0.02550 0.00000 0.02570 1.90077 A49 1.94453 0.00280 -0.02844 0.00000 -0.02858 1.91595 A50 1.94450 0.00283 -0.02842 0.00000 -0.02857 1.91594 D1 -1.05684 -0.00134 -0.00309 0.00000 -0.00367 -1.06051 D2 -3.03178 -0.00882 -0.00039 0.00000 -0.00068 -3.03246 D3 0.89121 0.00678 -0.02390 0.00000 -0.02419 0.86702 D4 1.85777 0.00202 -0.02571 0.00000 -0.02598 1.83180 D5 -0.11716 -0.00546 -0.02301 0.00000 -0.02299 -0.14014 D6 -2.47735 0.01014 -0.04652 0.00000 -0.04650 -2.52385 D7 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 D8 2.91015 0.00236 -0.02102 0.00000 -0.02080 2.88935 D9 -2.91016 -0.00234 0.02104 0.00000 0.02083 -2.88933 D10 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 D11 -3.11766 -0.00416 -0.04140 0.00000 -0.04176 3.12377 D12 0.99714 0.00173 -0.01313 0.00000 -0.01317 0.98397 D13 -0.98793 -0.00562 -0.05391 0.00000 -0.05436 -1.04229 D14 -0.97934 -0.00297 -0.04715 0.00000 -0.04729 -1.02663 D15 3.13546 0.00292 -0.01888 0.00000 -0.01871 3.11675 D16 1.15039 -0.00443 -0.05966 0.00000 -0.05989 1.09049 D17 1.06238 0.00270 -0.03541 0.00000 -0.03557 1.02681 D18 -1.10601 0.00860 -0.00715 0.00000 -0.00699 -1.11299 D19 -3.09108 0.00125 -0.04792 0.00000 -0.04817 -3.13925 D20 -0.84933 -0.01087 0.02472 0.00000 0.02489 -0.82445 D21 -2.95806 -0.01043 0.00957 0.00000 0.00954 -2.94852 D22 1.30580 -0.00963 0.00834 0.00000 0.00839 1.31419 D23 1.10680 -0.00118 0.02393 0.00000 0.02419 1.13099 D24 -1.00193 -0.00073 0.00879 0.00000 0.00884 -0.99309 D25 -3.02125 0.00007 0.00756 0.00000 0.00769 -3.01356 D26 3.03771 0.00606 0.01360 0.00000 0.01381 3.05152 D27 0.92898 0.00650 -0.00154 0.00000 -0.00153 0.92744 D28 -1.09034 0.00730 -0.00277 0.00000 -0.00269 -1.09303 D29 1.05681 0.00138 0.00303 0.00000 0.00361 1.06043 D30 -1.85784 -0.00198 0.02567 0.00000 0.02594 -1.83190 D31 3.03160 0.00884 0.00039 0.00000 0.00068 3.03228 D32 0.11695 0.00548 0.02303 0.00000 0.02301 0.13995 D33 -0.89100 -0.00679 0.02385 0.00000 0.02414 -0.86686 D34 2.47753 -0.01015 0.04649 0.00000 0.04646 2.52400 D35 -0.99738 -0.00173 0.01317 0.00000 0.01321 -0.98416 D36 3.11746 0.00415 0.04140 0.00000 0.04175 -3.12398 D37 0.98766 0.00563 0.05394 0.00000 0.05439 1.04204 D38 -3.13570 -0.00292 0.01893 0.00000 0.01875 -3.11695 D39 0.97913 0.00296 0.04715 0.00000 0.04729 1.02643 D40 -1.15067 0.00444 0.05969 0.00000 0.05993 -1.09074 D41 1.10579 -0.00859 0.00719 0.00000 0.00703 1.11282 D42 -1.06256 -0.00271 0.03541 0.00000 0.03556 -1.02700 D43 3.09082 -0.00123 0.04795 0.00000 0.04820 3.13902 D44 2.95750 0.01045 -0.00957 0.00000 -0.00954 2.94796 D45 -1.30642 0.00964 -0.00833 0.00000 -0.00838 -1.31479 D46 0.84876 0.01088 -0.02471 0.00000 -0.02488 0.82388 D47 1.00159 0.00069 -0.00879 0.00000 -0.00884 0.99274 D48 3.02086 -0.00011 -0.00755 0.00000 -0.00768 3.01318 D49 -1.10715 0.00113 -0.02393 0.00000 -0.02418 -1.13133 D50 -0.92917 -0.00650 0.00149 0.00000 0.00149 -0.92768 D51 1.09011 -0.00731 0.00274 0.00000 0.00265 1.09276 D52 -3.03790 -0.00607 -0.01364 0.00000 -0.01386 -3.05175 D53 0.00017 -0.00001 -0.00002 0.00000 -0.00002 0.00014 D54 2.07680 0.00219 -0.07150 0.00000 -0.07132 2.00548 D55 -2.10538 -0.00603 -0.00726 0.00000 -0.00728 -2.11266 D56 -2.07670 -0.00219 0.07149 0.00000 0.07131 -2.00539 D57 -0.00007 0.00001 0.00002 0.00000 0.00001 -0.00005 D58 2.10094 -0.00821 0.06426 0.00000 0.06406 2.16500 D59 2.10571 0.00601 0.00723 0.00000 0.00725 2.11296 D60 -2.10084 0.00821 -0.06424 0.00000 -0.06404 -2.16488 D61 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D62 1.91946 0.00089 0.02734 0.00000 0.02679 1.94625 D63 -2.28432 0.00818 -0.03111 0.00000 -0.03097 -2.31529 D64 -0.14024 0.00036 0.02121 0.00000 0.02098 -0.11926 D65 -1.91943 -0.00098 -0.02739 0.00000 -0.02683 -1.94626 D66 0.13996 -0.00034 -0.02120 0.00000 -0.02097 0.11899 D67 2.28435 -0.00820 0.03110 0.00000 0.03096 2.31530 D68 0.00036 -0.00001 0.00000 0.00000 0.00000 0.00036 D69 2.09782 -0.00152 0.00922 0.00000 0.00931 2.10713 D70 -2.14845 -0.00125 0.01352 0.00000 0.01356 -2.13489 D71 -2.09707 0.00151 -0.00923 0.00000 -0.00932 -2.10638 D72 0.00039 0.00000 -0.00001 0.00000 -0.00001 0.00039 D73 2.03731 0.00026 0.00429 0.00000 0.00424 2.04155 D74 2.14927 0.00124 -0.01354 0.00000 -0.01358 2.13569 D75 -2.03646 -0.00027 -0.00432 0.00000 -0.00427 -2.04073 D76 0.00046 0.00000 -0.00002 0.00000 -0.00002 0.00044 D77 -1.94980 0.00574 -0.01149 0.00000 -0.01136 -1.96116 D78 0.24183 -0.00408 -0.04189 0.00000 -0.04229 0.19954 D79 2.28282 0.00074 -0.00959 0.00000 -0.00972 2.27311 D80 1.94994 -0.00576 0.01148 0.00000 0.01135 1.96130 D81 -0.24169 0.00407 0.04188 0.00000 0.04227 -0.19942 D82 -2.28269 -0.00075 0.00957 0.00000 0.00970 -2.27299 Item Value Threshold Converged? Maximum Force 0.129309 0.000450 NO RMS Force 0.018893 0.000300 NO Maximum Displacement 0.324743 0.001800 NO RMS Displacement 0.077021 0.001200 NO Predicted change in Energy=-3.719947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601841 0.654255 1.516793 2 6 0 -0.821441 1.302848 0.168034 3 6 0 -0.821968 -1.302918 0.167493 4 6 0 -0.602113 -0.655007 1.516503 5 1 0 -0.231303 1.230594 2.360534 6 1 0 -0.231825 -1.231882 2.359993 7 6 0 0.402830 0.788287 -0.720719 8 1 0 0.211793 1.255765 -1.697425 9 6 0 0.402860 -0.788119 -0.721138 10 1 0 0.211805 -1.255249 -1.697999 11 1 0 -0.720932 -2.388750 0.126256 12 1 0 -0.720113 2.388684 0.127364 13 6 0 -2.023627 -0.772012 -0.627694 14 1 0 -1.973668 -1.159422 -1.652845 15 1 0 -2.958395 -1.158706 -0.208632 16 6 0 -2.023502 0.772798 -0.627127 17 1 0 -1.973877 1.160962 -1.652009 18 1 0 -2.958013 1.159352 -0.207376 19 6 0 2.329514 -0.000181 0.267514 20 1 0 2.431476 -0.000410 1.368552 21 8 0 1.651912 1.151318 -0.191171 22 8 0 1.651826 -1.151469 -0.191594 23 1 0 3.354125 -0.000148 -0.144128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512630 0.000000 3 C 2.387382 2.605766 0.000000 4 C 1.309262 2.387398 1.512598 0.000000 5 H 1.086905 2.271682 3.402498 2.098899 0.000000 6 H 2.098907 3.402526 2.271644 1.086910 2.462476 7 C 2.456377 1.597966 2.581121 2.845728 3.176772 8 H 3.369720 2.133009 3.330681 3.826594 4.082156 9 C 2.845734 2.581023 1.598401 2.456568 3.738190 10 H 3.826632 3.330696 2.133312 3.369833 4.779900 11 H 3.347784 3.693202 1.091302 2.225482 4.281516 12 H 2.225476 1.091311 3.693224 3.347787 2.562646 13 C 2.941860 2.526555 1.535634 2.575262 4.019000 14 H 3.901018 3.272003 2.158851 3.490038 4.985501 15 H 3.437625 3.281417 2.174072 2.963422 4.443692 16 C 2.575183 1.535638 2.526599 2.941789 3.513925 17 H 3.490064 2.158888 3.272337 3.901147 4.375147 18 H 2.963010 2.174043 3.281157 3.437139 3.746223 19 C 3.252973 3.411202 3.411593 3.253184 3.528927 20 H 3.106698 3.704213 3.704587 3.106935 3.096739 21 O 2.871170 2.503890 3.503140 3.355531 3.172378 22 O 3.355330 3.502864 2.504303 2.871290 3.966580 23 H 4.340112 4.385270 4.385666 4.340317 4.543495 6 7 8 9 10 6 H 0.000000 7 C 3.738269 0.000000 8 H 4.779939 1.099538 0.000000 9 C 3.176967 1.576406 2.273126 0.000000 10 H 4.082236 2.273237 2.511015 1.099531 0.000000 11 H 2.562645 3.474733 4.180703 2.131432 2.341522 12 H 4.281536 2.131083 2.341326 3.474636 4.180750 13 C 3.514016 2.886326 3.202079 2.428339 2.525120 14 H 4.375172 3.210946 3.257508 2.579502 2.188039 15 H 3.746648 3.918016 4.253971 3.420238 3.503955 16 C 4.018922 2.428186 2.524944 2.886613 3.202552 17 H 4.985640 2.579714 2.188197 3.211591 3.258435 18 H 4.443139 3.420011 3.503885 3.918171 4.254410 19 C 3.529308 2.304430 3.150099 2.304404 3.150100 20 H 3.097200 3.017035 3.988130 3.017047 3.988144 21 O 3.966931 1.404428 2.086540 2.366941 3.183709 22 O 3.172570 2.366985 3.183708 1.404406 2.086549 23 H 4.543878 3.108734 3.723479 3.108666 3.723434 11 12 13 14 15 11 H 0.000000 12 H 4.777433 0.000000 13 C 2.208913 3.501323 0.000000 14 H 2.499158 4.162884 1.097049 0.000000 15 H 2.575150 4.207942 1.094959 1.747981 0.000000 16 C 3.501379 2.208884 1.544810 2.188163 2.186291 17 H 4.163238 2.499079 2.188169 2.320385 2.904044 18 H 4.207715 2.575171 2.186301 2.904313 2.318058 19 C 3.876911 3.876408 4.510761 4.852731 5.434232 20 H 4.145497 4.144976 4.942501 5.466026 5.734097 21 O 4.273550 2.694260 4.171251 4.541017 5.156689 22 O 2.694786 4.273231 3.720635 3.908903 4.610258 23 H 4.731238 4.730712 5.454340 5.657342 6.418280 16 17 18 19 20 16 C 0.000000 17 H 1.097050 0.000000 18 H 1.094954 1.747997 0.000000 19 C 4.510724 4.853040 5.433966 0.000000 20 H 4.942410 5.466233 5.733689 1.105749 0.000000 21 O 3.720484 3.909026 4.609960 1.412618 2.089721 22 O 4.171394 4.541571 5.156623 1.412624 2.089700 23 H 5.454320 5.657692 6.418062 1.104208 1.771858 21 22 23 21 O 0.000000 22 O 2.302787 0.000000 23 H 2.055631 2.055630 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.499736 -0.654448 1.525666 2 6 0 0.791847 -1.302826 0.190628 3 6 0 0.792211 1.302940 0.190493 4 6 0 0.499927 0.654814 1.525579 5 1 0 0.084249 -1.230935 2.348098 6 1 0 0.084619 1.231540 2.347942 7 6 0 -0.382718 -0.788213 -0.762821 8 1 0 -0.139219 -1.255535 -1.727862 9 6 0 -0.382840 0.788192 -0.763013 10 1 0 -0.139383 1.255480 -1.728073 11 1 0 0.693469 2.388771 0.144020 12 1 0 0.692940 -2.388663 0.144393 13 6 0 2.035070 0.772230 -0.538767 14 1 0 2.040476 1.159789 -1.565063 15 1 0 2.945834 1.158922 -0.069816 16 6 0 2.035028 -0.772580 -0.538430 17 1 0 2.040809 -1.160596 -1.564553 18 1 0 2.945554 -1.159136 -0.068917 19 6 0 -2.359981 -0.000017 0.120116 20 1 0 -2.521210 0.000042 1.214047 21 8 0 -1.658529 -1.151404 -0.301502 22 8 0 -1.658589 1.151383 -0.301587 23 1 0 -3.360885 -0.000056 -0.346218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213481 1.1814277 1.0766825 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8354785187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.74D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.000007 0.019195 -0.000006 Ang= 2.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999414 -0.000007 -0.034234 0.000011 Ang= -3.92 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584929025 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0091 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 -0.002314857 0.040544981 -0.003416678 2 6 0.028625431 -0.009630766 -0.012937642 3 6 0.028732817 0.009667456 -0.013008915 4 6 -0.002332434 -0.040543983 -0.003435514 5 1 -0.005699969 0.002257809 0.000504911 6 1 -0.005700806 -0.002253000 0.000502212 7 6 -0.020699215 -0.009521854 0.005951774 8 1 0.012037076 -0.004583428 -0.002996285 9 6 -0.020808950 0.009479059 0.006048089 10 1 0.012034079 0.004587989 -0.002992948 11 1 -0.007620856 -0.001872979 0.007898871 12 1 -0.007620839 0.001869729 0.007902883 13 6 -0.011907496 -0.005910408 0.006540685 14 1 0.000371321 -0.000405416 0.000728045 15 1 -0.000001228 0.000671765 0.000722349 16 6 -0.011897656 0.005904704 0.006543143 17 1 0.000371993 0.000403749 0.000729000 18 1 -0.000002178 -0.000672269 0.000722101 19 6 0.013797132 0.000000838 -0.000780771 20 1 -0.007142241 0.000001607 -0.002277027 21 8 0.005318277 0.000344075 -0.000674856 22 8 0.005297662 -0.000341104 -0.000679622 23 1 -0.002837065 0.000001445 -0.001593806 ------------------------------------------------------------------- Cartesian Forces: Max 0.040544981 RMS 0.010791015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031035668 RMS 0.004113806 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00588 0.01114 0.01290 0.02154 Eigenvalues --- 0.02181 0.02404 0.02526 0.03301 0.03836 Eigenvalues --- 0.04051 0.04168 0.04891 0.04977 0.05237 Eigenvalues --- 0.05296 0.06008 0.06127 0.06434 0.06713 Eigenvalues --- 0.06909 0.07163 0.07969 0.07994 0.08045 Eigenvalues --- 0.08073 0.09040 0.09572 0.10501 0.10890 Eigenvalues --- 0.11847 0.11896 0.12218 0.12591 0.12663 Eigenvalues --- 0.15005 0.15446 0.17171 0.19334 0.19528 Eigenvalues --- 0.23984 0.25772 0.28521 0.31013 0.32464 Eigenvalues --- 0.32629 0.33061 0.33121 0.33961 0.34565 Eigenvalues --- 0.34902 0.34965 0.35250 0.35277 0.35651 Eigenvalues --- 0.36648 0.36824 0.37265 0.40764 0.41380 Eigenvalues --- 0.42029 0.43933 1.20032 RFO step: Lambda=-2.09966546D-02 EMin= 2.08520307D-04 Quartic linear search produced a step of -0.01619. Iteration 1 RMS(Cart)= 0.07011294 RMS(Int)= 0.00692855 Iteration 2 RMS(Cart)= 0.00781797 RMS(Int)= 0.00283675 Iteration 3 RMS(Cart)= 0.00004260 RMS(Int)= 0.00283657 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00283657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 -0.00882 -0.00110 0.03719 0.03715 2.89561 R2 2.47415 0.03104 0.00093 0.01991 0.02347 2.49762 R3 2.05395 -0.00035 -0.00003 -0.00257 -0.00260 2.05135 R4 3.01972 0.00085 0.00418 -0.23817 -0.23494 2.78478 R5 2.06228 0.00086 0.00002 0.00752 0.00754 2.06982 R6 2.90194 0.00417 -0.00007 0.02027 0.02032 2.92225 R7 2.85840 -0.00881 -0.00110 0.03719 0.03716 2.89556 R8 3.02054 0.00075 0.00418 -0.23875 -0.23552 2.78502 R9 2.06226 0.00086 0.00002 0.00750 0.00752 2.06978 R10 2.90193 0.00417 -0.00007 0.02026 0.02031 2.92224 R11 2.05396 -0.00036 -0.00003 -0.00256 -0.00259 2.05137 R12 2.07783 -0.00138 -0.00032 -0.00786 -0.00818 2.06964 R13 2.97897 -0.00689 -0.00121 0.11092 0.10816 3.08713 R14 2.65398 0.00559 0.00067 0.08084 0.08188 2.73586 R15 2.07781 -0.00138 -0.00032 -0.00790 -0.00823 2.06959 R16 2.65394 0.00557 0.00067 0.08088 0.08192 2.73586 R17 2.07312 -0.00052 0.00024 0.02402 0.02426 2.09738 R18 2.06917 0.00004 0.00048 0.04577 0.04626 2.11543 R19 2.91927 0.00357 0.00022 0.01327 0.01386 2.93312 R20 2.07312 -0.00052 0.00024 0.02400 0.02424 2.09737 R21 2.06916 0.00004 0.00048 0.04579 0.04627 2.11544 R22 2.08956 -0.00293 0.00006 0.02441 0.02447 2.11403 R23 2.66946 -0.00049 0.00119 0.08941 0.08943 2.75889 R24 2.66947 -0.00049 0.00119 0.08940 0.08942 2.75889 R25 2.08665 -0.00204 0.00002 0.01638 0.01640 2.10305 A1 2.01369 -0.00317 0.00012 -0.02329 -0.02480 1.98889 A2 2.11100 0.00012 -0.00003 0.00000 0.00072 2.11171 A3 2.12999 0.00317 -0.00015 0.02050 0.02132 2.15131 A4 1.81999 0.00184 0.00012 0.07356 0.07609 1.89608 A5 2.03352 -0.00305 -0.00008 -0.04653 -0.05302 1.98050 A6 2.01235 -0.00364 0.00000 -0.07196 -0.08027 1.93208 A7 1.80136 0.00452 -0.00005 0.05665 0.05705 1.85842 A8 1.77275 0.00409 -0.00025 0.06709 0.07048 1.84323 A9 1.97884 -0.00085 0.00022 -0.02509 -0.03275 1.94609 A10 1.81985 0.00185 0.00012 0.07370 0.07623 1.89608 A11 2.03358 -0.00305 -0.00008 -0.04654 -0.05304 1.98054 A12 2.01249 -0.00365 0.00000 -0.07197 -0.08029 1.93220 A13 1.80134 0.00450 -0.00005 0.05657 0.05697 1.85831 A14 1.77256 0.00410 -0.00025 0.06714 0.07053 1.84309 A15 1.97890 -0.00085 0.00021 -0.02509 -0.03276 1.94615 A16 2.01371 -0.00316 0.00012 -0.02327 -0.02478 1.98893 A17 2.12999 0.00317 -0.00015 0.02049 0.02130 2.15129 A18 2.11098 0.00012 -0.00003 -0.00001 0.00070 2.11168 A19 1.79674 0.00520 -0.00057 0.12907 0.12778 1.92452 A20 1.89882 0.00234 -0.00014 -0.00455 -0.00607 1.89275 A21 1.96975 -0.00008 -0.00009 0.08115 0.07873 2.04847 A22 2.00968 -0.00427 0.00006 -0.16912 -0.16896 1.84071 A23 1.96012 -0.00320 0.00022 -0.02557 -0.04104 1.91908 A24 1.83234 0.00011 0.00046 -0.00815 -0.00803 1.82431 A25 1.89854 0.00238 -0.00014 -0.00446 -0.00598 1.89256 A26 1.79666 0.00518 -0.00057 0.12921 0.12794 1.92460 A27 1.96982 -0.00009 -0.00009 0.08113 0.07870 2.04852 A28 2.00984 -0.00428 0.00006 -0.16917 -0.16903 1.84082 A29 1.83241 0.00009 0.00046 -0.00821 -0.00809 1.82432 A30 1.96016 -0.00320 0.00022 -0.02564 -0.04113 1.91903 A31 1.90304 -0.00041 -0.00001 -0.02158 -0.02131 1.88173 A32 1.92598 -0.00005 -0.00009 0.01896 0.01934 1.94532 A33 1.92354 0.00012 0.00008 -0.01758 -0.01872 1.90481 A34 1.84606 0.00028 0.00006 0.01335 0.01330 1.85936 A35 1.93208 -0.00176 0.00009 0.00763 0.00831 1.94040 A36 1.93166 0.00178 -0.00013 0.00033 -0.00004 1.93163 A37 1.92348 0.00012 0.00008 -0.01758 -0.01872 1.90476 A38 1.90308 -0.00041 -0.00002 -0.02158 -0.02131 1.88177 A39 1.92594 -0.00005 -0.00009 0.01897 0.01934 1.94528 A40 1.93209 -0.00176 0.00009 0.00763 0.00830 1.94040 A41 1.93168 0.00178 -0.00013 0.00034 -0.00003 1.93165 A42 1.84609 0.00028 0.00006 0.01335 0.01330 1.85939 A43 1.94736 -0.00130 -0.00008 0.01945 0.01907 1.96643 A44 1.94732 -0.00130 -0.00008 0.01944 0.01907 1.96638 A45 1.86047 0.00462 -0.00012 -0.08955 -0.08948 1.77099 A46 1.90572 -0.00174 -0.00024 -0.02259 -0.02352 1.88220 A47 1.90078 -0.00005 0.00027 0.03703 0.03804 1.93882 A48 1.90077 -0.00005 0.00027 0.03702 0.03804 1.93881 A49 1.91595 0.00066 -0.00030 0.01718 0.01765 1.93360 A50 1.91594 0.00068 -0.00030 0.01720 0.01767 1.93361 D1 -1.06051 0.00243 -0.00002 0.03199 0.03089 -1.02962 D2 -3.03246 -0.00278 0.00000 -0.06219 -0.06048 -3.09294 D3 0.86702 0.00678 -0.00025 0.12391 0.11976 0.98678 D4 1.83180 0.00341 -0.00027 0.02291 0.02240 1.85419 D5 -0.14014 -0.00181 -0.00025 -0.07127 -0.06898 -0.20912 D6 -2.52385 0.00776 -0.00050 0.11483 0.11126 -2.41259 D7 0.00001 0.00000 0.00000 0.00005 0.00005 0.00005 D8 2.88935 0.00050 -0.00023 -0.01247 -0.01213 2.87721 D9 -2.88933 -0.00049 0.00023 0.01255 0.01221 -2.87712 D10 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D11 3.12377 0.00046 -0.00044 -0.14064 -0.14510 2.97867 D12 0.98397 0.00143 -0.00014 -0.01256 -0.01265 0.97132 D13 -1.04229 -0.00015 -0.00057 -0.04712 -0.04692 -1.08921 D14 -1.02663 -0.00012 -0.00050 -0.13518 -0.13884 -1.16547 D15 3.11675 0.00084 -0.00020 -0.00710 -0.00639 3.11037 D16 1.09049 -0.00074 -0.00063 -0.04167 -0.04066 1.04984 D17 1.02681 0.00208 -0.00038 -0.11741 -0.12136 0.90545 D18 -1.11299 0.00304 -0.00008 0.01068 0.01109 -1.10190 D19 -3.13925 0.00146 -0.00051 -0.02389 -0.02318 3.12076 D20 -0.82445 -0.00789 0.00026 -0.11863 -0.11481 -0.93925 D21 -2.94852 -0.00552 0.00010 -0.10303 -0.10037 -3.04889 D22 1.31419 -0.00560 0.00009 -0.11730 -0.11469 1.19950 D23 1.13099 -0.00480 0.00025 -0.02169 -0.02113 1.10986 D24 -0.99309 -0.00243 0.00009 -0.00608 -0.00669 -0.99978 D25 -3.01356 -0.00250 0.00008 -0.02036 -0.02101 -3.03457 D26 3.05152 0.00227 0.00014 0.07005 0.06990 3.12142 D27 0.92744 0.00464 -0.00002 0.08566 0.08434 1.01178 D28 -1.09303 0.00457 -0.00003 0.07139 0.07002 -1.02300 D29 1.06043 -0.00242 0.00002 -0.03193 -0.03084 1.02959 D30 -1.83190 -0.00340 0.00027 -0.02283 -0.02232 -1.85422 D31 3.03228 0.00279 0.00000 0.06224 0.06052 3.09280 D32 0.13995 0.00181 0.00025 0.07133 0.06904 0.20899 D33 -0.86686 -0.00679 0.00025 -0.12400 -0.11985 -0.98672 D34 2.52400 -0.00776 0.00050 -0.11491 -0.11134 2.41266 D35 -0.98416 -0.00142 0.00014 0.01266 0.01274 -0.97143 D36 -3.12398 -0.00046 0.00044 0.14069 0.14514 -2.97883 D37 1.04204 0.00016 0.00057 0.04716 0.04695 1.08900 D38 -3.11695 -0.00084 0.00020 0.00720 0.00648 -3.11046 D39 1.02643 0.00012 0.00050 0.13524 0.13889 1.16532 D40 -1.09074 0.00074 0.00063 0.04171 0.04070 -1.05004 D41 1.11282 -0.00304 0.00008 -0.01055 -0.01096 1.10186 D42 -1.02700 -0.00208 0.00038 0.11749 0.12145 -0.90555 D43 3.13902 -0.00146 0.00051 0.02396 0.02326 -3.12091 D44 2.94796 0.00553 -0.00010 0.10309 0.10043 3.04839 D45 -1.31479 0.00560 -0.00009 0.11736 0.11474 -1.20005 D46 0.82388 0.00790 -0.00026 0.11868 0.11485 0.93874 D47 0.99274 0.00242 -0.00009 0.00594 0.00655 0.99929 D48 3.01318 0.00249 -0.00008 0.02021 0.02086 3.03404 D49 -1.13133 0.00479 -0.00025 0.02153 0.02098 -1.11035 D50 -0.92768 -0.00464 0.00002 -0.08573 -0.08441 -1.01209 D51 1.09276 -0.00457 0.00003 -0.07146 -0.07010 1.02265 D52 -3.05175 -0.00227 -0.00014 -0.07014 -0.06999 -3.12174 D53 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00008 D54 2.00548 0.00557 -0.00077 0.05864 0.05606 2.06153 D55 -2.11266 -0.00118 -0.00008 -0.08859 -0.08541 -2.19807 D56 -2.00539 -0.00557 0.00077 -0.05850 -0.05593 -2.06132 D57 -0.00005 0.00000 0.00000 0.00020 0.00019 0.00014 D58 2.16500 -0.00675 0.00069 -0.14703 -0.14128 2.02372 D59 2.11296 0.00118 0.00008 0.08848 0.08531 2.19828 D60 -2.16488 0.00675 -0.00069 0.14719 0.14143 -2.02345 D61 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 D62 1.94625 0.00226 0.00030 0.01935 0.01918 1.96542 D63 -2.31529 0.00667 -0.00033 0.21977 0.21548 -2.09981 D64 -0.11926 -0.00059 0.00023 -0.01321 -0.01224 -0.13150 D65 -1.94626 -0.00229 -0.00030 -0.01933 -0.01917 -1.96543 D66 0.11899 0.00060 -0.00023 0.01327 0.01230 0.13129 D67 2.31530 -0.00668 0.00033 -0.21990 -0.21561 2.09970 D68 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00034 D69 2.10713 -0.00158 0.00010 -0.03364 -0.03335 2.07378 D70 -2.13489 -0.00123 0.00014 -0.01227 -0.01168 -2.14657 D71 -2.10638 0.00158 -0.00010 0.03359 0.03329 -2.07309 D72 0.00039 0.00000 0.00000 -0.00003 -0.00003 0.00035 D73 2.04155 0.00036 0.00005 0.02134 0.02163 2.06318 D74 2.13569 0.00122 -0.00014 0.01222 0.01163 2.14732 D75 -2.04073 -0.00036 -0.00005 -0.02140 -0.02170 -2.06243 D76 0.00044 0.00000 0.00000 -0.00003 -0.00003 0.00040 D77 -1.96116 0.00453 -0.00012 -0.00248 -0.00286 -1.96401 D78 0.19954 0.00075 -0.00044 0.01958 0.01758 0.21712 D79 2.27311 -0.00034 -0.00010 0.07284 0.07244 2.34555 D80 1.96130 -0.00454 0.00012 0.00246 0.00283 1.96413 D81 -0.19942 -0.00076 0.00044 -0.01960 -0.01760 -0.21702 D82 -2.27299 0.00034 0.00010 -0.07287 -0.07247 -2.34546 Item Value Threshold Converged? Maximum Force 0.031036 0.000450 NO RMS Force 0.004114 0.000300 NO Maximum Displacement 0.356352 0.001800 NO RMS Displacement 0.068611 0.001200 NO Predicted change in Energy=-1.841069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682388 0.660527 1.522326 2 6 0 -0.775058 1.283028 0.125250 3 6 0 -0.775415 -1.282974 0.124655 4 6 0 -0.682612 -0.661155 1.521996 5 1 0 -0.387531 1.255619 2.380984 6 1 0 -0.387988 -1.256773 2.380385 7 6 0 0.371197 0.816875 -0.675015 8 1 0 0.246097 1.109176 -1.723057 9 6 0 0.371116 -0.816765 -0.675412 10 1 0 0.246137 -1.108644 -1.723555 11 1 0 -0.726130 -2.377135 0.129820 12 1 0 -0.725540 2.377194 0.130976 13 6 0 -2.033891 -0.775678 -0.617094 14 1 0 -2.002787 -1.176211 -1.651722 15 1 0 -2.971492 -1.171051 -0.150486 16 6 0 -2.033845 0.776464 -0.616485 17 1 0 -2.003082 1.177803 -1.650802 18 1 0 -2.971230 1.171553 -0.149190 19 6 0 2.431004 -0.000255 0.228954 20 1 0 2.620049 -0.000486 1.331561 21 8 0 1.695254 1.179809 -0.215510 22 8 0 1.695079 -1.180058 -0.215915 23 1 0 3.468578 -0.000270 -0.173483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532291 0.000000 3 C 2.395691 2.566002 0.000000 4 C 1.321682 2.395681 1.532264 0.000000 5 H 1.085527 2.288943 3.418469 2.121074 0.000000 6 H 2.121079 3.418486 2.288909 1.085540 2.512392 7 C 2.441883 1.473643 2.522609 2.849902 3.179197 8 H 3.405273 2.118779 3.190596 3.811422 4.155247 9 C 2.849968 2.522678 1.473768 2.441958 3.769864 10 H 3.811543 3.190770 2.118923 3.405351 4.778965 11 H 3.341912 3.660493 1.095283 2.210121 4.287107 12 H 2.210127 1.095301 3.660514 3.341907 2.536674 13 C 2.909701 2.524679 1.546384 2.532740 3.978082 14 H 3.897646 3.273042 2.161794 3.475720 4.978510 15 H 3.375348 3.304974 2.216074 2.880306 4.355907 16 C 2.532664 1.546390 2.524722 2.909584 3.453224 17 H 3.475708 2.161823 3.273353 3.897698 4.344117 18 H 2.879915 2.216058 3.304739 3.374826 3.617229 19 C 3.435499 3.454910 3.455050 3.435601 3.761993 20 H 3.373340 3.824833 3.824993 3.373473 3.424124 21 O 2.990470 2.495840 3.505028 3.473085 3.329493 22 O 3.472979 3.504963 2.495980 2.990486 4.124763 23 H 4.532432 4.443483 4.443612 4.532527 4.792925 6 7 8 9 10 6 H 0.000000 7 C 3.769860 0.000000 8 H 4.778913 1.095209 0.000000 9 C 3.179268 1.633640 2.196005 0.000000 10 H 4.155283 2.196064 2.217820 1.095178 0.000000 11 H 2.536650 3.471827 4.066047 2.070533 2.447319 12 H 4.287132 2.070519 2.447323 3.471929 4.066264 13 C 3.453307 2.885138 3.158191 2.406065 2.556100 14 H 4.344186 3.249945 3.207111 2.591872 2.251085 15 H 3.617617 3.924353 4.245620 3.402073 3.582119 16 C 3.977955 2.406093 2.556039 2.885427 3.158726 17 H 4.978570 2.592225 2.251386 3.250616 3.208133 18 H 4.355302 3.402073 3.582197 3.924487 4.246100 19 C 3.762208 2.393255 3.132891 2.393262 3.132804 20 H 3.424409 3.122782 4.024636 3.122812 4.024575 21 O 4.124985 1.447755 2.092306 2.439500 3.100187 22 O 3.329538 2.439504 3.100261 1.447756 2.092250 23 H 4.793135 3.242380 3.743853 3.242355 3.743707 11 12 13 14 15 11 H 0.000000 12 H 4.754330 0.000000 13 C 2.198359 3.494566 0.000000 14 H 2.499192 4.175651 1.109888 0.000000 15 H 2.564149 4.208749 1.119437 1.786652 0.000000 16 C 3.494607 2.198340 1.552142 2.210344 2.211143 17 H 4.175979 2.499077 2.210337 2.354014 2.950573 18 H 4.208504 2.564213 2.211164 2.950844 2.342604 19 C 3.953085 3.952927 4.610028 4.957652 5.540912 20 H 4.276630 4.276416 5.104639 5.626093 5.901866 21 O 4.316736 2.722871 4.229861 4.614005 5.225829 22 O 2.723009 4.316685 3.772225 3.966833 4.667038 23 H 4.830845 4.830699 5.574514 5.788252 6.545667 16 17 18 19 20 16 C 0.000000 17 H 1.109879 0.000000 18 H 1.119442 1.786669 0.000000 19 C 4.610091 4.958067 5.540781 0.000000 20 H 5.104632 5.626384 5.901585 1.118696 0.000000 21 O 3.772221 3.967085 4.666963 1.459941 2.154477 22 O 4.230048 4.614630 5.225798 1.459942 2.154447 23 H 5.574605 5.788730 6.545600 1.112886 1.727761 21 22 23 21 O 0.000000 22 O 2.359868 0.000000 23 H 2.130500 2.130493 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.625561 -0.660861 1.523452 2 6 0 0.755766 -1.282983 0.129204 3 6 0 0.755836 1.283019 0.129288 4 6 0 0.625638 0.660821 1.523472 5 1 0 0.307835 -1.256212 2.373731 6 1 0 0.308012 1.256180 2.373801 7 6 0 -0.368653 -0.816745 -0.701415 8 1 0 -0.215436 -1.108755 -1.745798 9 6 0 -0.368755 0.816895 -0.701384 10 1 0 -0.215724 1.109064 -1.745718 11 1 0 0.706302 2.377174 0.133414 12 1 0 0.706240 -2.377156 0.133313 13 6 0 2.033826 0.776058 -0.578551 14 1 0 2.030453 1.176862 -1.613536 15 1 0 2.958520 1.171412 -0.086844 16 6 0 2.033946 -0.776084 -0.578348 17 1 0 2.031001 -1.177153 -1.613223 18 1 0 2.958499 -1.171192 -0.086167 19 6 0 -2.452076 -0.000082 0.147160 20 1 0 -2.670645 -0.000163 1.244296 21 8 0 -1.704524 -1.179947 -0.277706 22 8 0 -1.704615 1.179920 -0.277489 23 1 0 -3.478475 -0.000076 -0.282979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0175433 1.1478465 1.0420361 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 671.0921958824 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.86D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.000060 -0.013778 -0.000020 Ang= -1.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578134158 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 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 0.008097961 0.020054564 -0.008891775 2 6 -0.016754039 0.020211982 0.025994950 3 6 -0.016692905 -0.020200245 0.025917023 4 6 0.008094920 -0.020059602 -0.008885265 5 1 -0.006593463 0.001777202 0.001313234 6 1 -0.006593543 -0.001770535 0.001304956 7 6 0.040229021 -0.052331978 -0.018580060 8 1 0.005911198 0.008740388 0.000055922 9 6 0.040190101 0.052333331 -0.018466985 10 1 0.005896364 -0.008741115 0.000040721 11 1 -0.006741841 -0.000959288 0.005521113 12 1 -0.006730715 0.000945841 0.005516292 13 6 -0.014891253 -0.008243220 -0.002482838 14 1 -0.002527295 0.003734455 0.007265856 15 1 0.014943824 0.004237654 -0.004871533 16 6 -0.014872779 0.008240741 -0.002474052 17 1 -0.002524095 -0.003737945 0.007258786 18 1 0.014945002 -0.004237182 -0.004882619 19 6 -0.014242362 -0.000000898 -0.006438838 20 1 -0.017562119 0.000005114 -0.007337593 21 8 0.000868322 -0.019359363 0.007021106 22 8 0.000864296 0.019355470 0.007027223 23 1 -0.013314598 0.000004628 -0.010925626 ------------------------------------------------------------------- Cartesian Forces: Max 0.052333331 RMS 0.015560642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038819790 RMS 0.007648588 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 DE= 6.79D-03 DEPred=-1.84D-02 R=-3.69D-01 Trust test=-3.69D-01 RLast= 8.98D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60412. Iteration 1 RMS(Cart)= 0.04189622 RMS(Int)= 0.00189546 Iteration 2 RMS(Cart)= 0.00193306 RMS(Int)= 0.00067743 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00067742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89561 -0.00866 -0.02245 0.00000 -0.02271 2.87290 R2 2.49762 0.01731 -0.01418 0.00000 -0.01481 2.48280 R3 2.05135 0.00022 0.00157 0.00000 0.00157 2.05292 R4 2.78478 0.03882 0.14193 0.00000 0.14215 2.92693 R5 2.06982 0.00067 -0.00455 0.00000 -0.00455 2.06526 R6 2.92225 0.00334 -0.01227 0.00000 -0.01230 2.90996 R7 2.89556 -0.00865 -0.02245 0.00000 -0.02272 2.87284 R8 2.78502 0.03876 0.14228 0.00000 0.14251 2.92752 R9 2.06978 0.00068 -0.00454 0.00000 -0.00454 2.06524 R10 2.92224 0.00335 -0.01227 0.00000 -0.01229 2.90995 R11 2.05137 0.00021 0.00156 0.00000 0.00156 2.05294 R12 2.06964 0.00160 0.00494 0.00000 0.00494 2.07459 R13 3.08713 -0.02274 -0.06534 0.00000 -0.06505 3.02208 R14 2.73586 -0.02175 -0.04946 0.00000 -0.04957 2.68629 R15 2.06959 0.00162 0.00497 0.00000 0.00497 2.07456 R16 2.73586 -0.02175 -0.04949 0.00000 -0.04959 2.68627 R17 2.09738 -0.00819 -0.01466 0.00000 -0.01466 2.08273 R18 2.11543 -0.01604 -0.02794 0.00000 -0.02794 2.08749 R19 2.93312 0.00422 -0.00837 0.00000 -0.00843 2.92469 R20 2.09737 -0.00819 -0.01465 0.00000 -0.01465 2.08272 R21 2.11544 -0.01605 -0.02796 0.00000 -0.02796 2.08748 R22 2.11403 -0.01020 -0.01478 0.00000 -0.01478 2.09925 R23 2.75889 -0.03008 -0.05403 0.00000 -0.05369 2.70520 R24 2.75889 -0.03007 -0.05402 0.00000 -0.05369 2.70520 R25 2.10305 -0.00846 -0.00991 0.00000 -0.00991 2.09314 A1 1.98889 0.00001 0.01498 0.00000 0.01539 2.00428 A2 2.11171 -0.00021 -0.00043 0.00000 -0.00062 2.11109 A3 2.15131 0.00098 -0.01288 0.00000 -0.01311 2.13819 A4 1.89608 -0.00069 -0.04597 0.00000 -0.04663 1.84946 A5 1.98050 -0.00202 0.03203 0.00000 0.03360 2.01409 A6 1.93208 -0.00155 0.04849 0.00000 0.05060 1.98268 A7 1.85842 0.00490 -0.03447 0.00000 -0.03461 1.82381 A8 1.84323 -0.00005 -0.04258 0.00000 -0.04355 1.79967 A9 1.94609 -0.00018 0.01979 0.00000 0.02172 1.96781 A10 1.89608 -0.00069 -0.04605 0.00000 -0.04671 1.84937 A11 1.98054 -0.00202 0.03204 0.00000 0.03361 2.01415 A12 1.93220 -0.00155 0.04850 0.00000 0.05061 1.98281 A13 1.85831 0.00490 -0.03442 0.00000 -0.03456 1.82375 A14 1.84309 -0.00005 -0.04261 0.00000 -0.04359 1.79951 A15 1.94615 -0.00019 0.01979 0.00000 0.02172 1.96787 A16 1.98893 0.00001 0.01497 0.00000 0.01537 2.00430 A17 2.15129 0.00098 -0.01287 0.00000 -0.01310 2.13819 A18 2.11168 -0.00021 -0.00042 0.00000 -0.00061 2.11107 A19 1.92452 0.00155 -0.07719 0.00000 -0.07707 1.84745 A20 1.89275 0.00160 0.00367 0.00000 0.00403 1.89678 A21 2.04847 -0.00503 -0.04756 0.00000 -0.04711 2.00137 A22 1.84071 0.00241 0.10207 0.00000 0.10208 1.94279 A23 1.91908 -0.00116 0.02479 0.00000 0.02850 1.94757 A24 1.82431 0.00148 0.00485 0.00000 0.00498 1.82929 A25 1.89256 0.00163 0.00361 0.00000 0.00398 1.89654 A26 1.92460 0.00153 -0.07729 0.00000 -0.07718 1.84742 A27 2.04852 -0.00504 -0.04754 0.00000 -0.04709 2.00143 A28 1.84082 0.00241 0.10211 0.00000 0.10212 1.94294 A29 1.82432 0.00147 0.00489 0.00000 0.00502 1.82933 A30 1.91903 -0.00115 0.02485 0.00000 0.02856 1.94759 A31 1.88173 0.00220 0.01287 0.00000 0.01280 1.89453 A32 1.94532 -0.00296 -0.01168 0.00000 -0.01179 1.93352 A33 1.90481 0.00071 0.01131 0.00000 0.01161 1.91642 A34 1.85936 -0.00002 -0.00803 0.00000 -0.00801 1.85135 A35 1.94040 -0.00110 -0.00502 0.00000 -0.00515 1.93525 A36 1.93163 0.00114 0.00002 0.00000 0.00006 1.93169 A37 1.90476 0.00072 0.01131 0.00000 0.01161 1.91637 A38 1.88177 0.00220 0.01288 0.00000 0.01280 1.89457 A39 1.94528 -0.00297 -0.01169 0.00000 -0.01180 1.93348 A40 1.94040 -0.00110 -0.00502 0.00000 -0.00514 1.93525 A41 1.93165 0.00113 0.00002 0.00000 0.00006 1.93171 A42 1.85939 -0.00002 -0.00803 0.00000 -0.00801 1.85138 A43 1.96643 -0.00783 -0.01152 0.00000 -0.01146 1.95497 A44 1.96638 -0.00783 -0.01152 0.00000 -0.01145 1.95493 A45 1.77099 0.01572 0.05406 0.00000 0.05401 1.82500 A46 1.88220 0.01402 0.01421 0.00000 0.01440 1.89660 A47 1.93882 -0.00762 -0.02298 0.00000 -0.02316 1.91566 A48 1.93881 -0.00762 -0.02298 0.00000 -0.02316 1.91565 A49 1.93360 -0.00848 -0.01066 0.00000 -0.01090 1.92270 A50 1.93361 -0.00847 -0.01068 0.00000 -0.01092 1.92269 D1 -1.02962 0.00158 -0.01866 0.00000 -0.01841 -1.04803 D2 -3.09294 -0.00285 0.03654 0.00000 0.03617 -3.05676 D3 0.98678 0.00026 -0.07235 0.00000 -0.07150 0.91529 D4 1.85419 0.00487 -0.01353 0.00000 -0.01346 1.84073 D5 -0.20912 0.00045 0.04167 0.00000 0.04112 -0.16800 D6 -2.41259 0.00355 -0.06721 0.00000 -0.06655 -2.47914 D7 0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00002 D8 2.87721 0.00317 0.00733 0.00000 0.00720 2.88442 D9 -2.87712 -0.00317 -0.00738 0.00000 -0.00725 -2.88437 D10 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00003 D11 2.97867 0.00402 0.08766 0.00000 0.08873 3.06740 D12 0.97132 -0.00061 0.00764 0.00000 0.00764 0.97896 D13 -1.08921 -0.00047 0.02834 0.00000 0.02814 -1.06107 D14 -1.16547 0.00409 0.08388 0.00000 0.08472 -1.08075 D15 3.11037 -0.00053 0.00386 0.00000 0.00363 3.11400 D16 1.04984 -0.00040 0.02456 0.00000 0.02413 1.07396 D17 0.90545 0.00621 0.07332 0.00000 0.07424 0.97969 D18 -1.10190 0.00158 -0.00670 0.00000 -0.00685 -1.10875 D19 3.12076 0.00172 0.01400 0.00000 0.01365 3.13440 D20 -0.93925 -0.00056 0.06936 0.00000 0.06858 -0.87067 D21 -3.04889 -0.00096 0.06064 0.00000 0.06009 -2.98881 D22 1.19950 -0.00061 0.06928 0.00000 0.06874 1.26825 D23 1.10986 -0.00220 0.01277 0.00000 0.01270 1.12256 D24 -0.99978 -0.00260 0.00404 0.00000 0.00420 -0.99558 D25 -3.03457 -0.00225 0.01269 0.00000 0.01286 -3.02171 D26 3.12142 0.00348 -0.04223 0.00000 -0.04218 3.07924 D27 1.01178 0.00308 -0.05095 0.00000 -0.05068 0.96111 D28 -1.02300 0.00343 -0.04230 0.00000 -0.04202 -1.06502 D29 1.02959 -0.00158 0.01863 0.00000 0.01838 1.04796 D30 -1.85422 -0.00487 0.01348 0.00000 0.01342 -1.84080 D31 3.09280 0.00285 -0.03656 0.00000 -0.03619 3.05660 D32 0.20899 -0.00044 -0.04171 0.00000 -0.04115 0.16784 D33 -0.98672 -0.00026 0.07240 0.00000 0.07155 -0.91516 D34 2.41266 -0.00355 0.06726 0.00000 0.06660 2.47926 D35 -0.97143 0.00061 -0.00769 0.00000 -0.00769 -0.97912 D36 -2.97883 -0.00402 -0.08768 0.00000 -0.08875 -3.06759 D37 1.08900 0.00048 -0.02836 0.00000 -0.02815 1.06084 D38 -3.11046 0.00053 -0.00392 0.00000 -0.00369 -3.11415 D39 1.16532 -0.00409 -0.08391 0.00000 -0.08475 1.08057 D40 -1.05004 0.00040 -0.02459 0.00000 -0.02415 -1.07419 D41 1.10186 -0.00158 0.00662 0.00000 0.00677 1.10862 D42 -0.90555 -0.00621 -0.07337 0.00000 -0.07430 -0.97985 D43 -3.12091 -0.00171 -0.01405 0.00000 -0.01370 -3.13460 D44 3.04839 0.00096 -0.06067 0.00000 -0.06012 2.98827 D45 -1.20005 0.00061 -0.06932 0.00000 -0.06877 -1.26883 D46 0.93874 0.00057 -0.06939 0.00000 -0.06861 0.87013 D47 0.99929 0.00260 -0.00396 0.00000 -0.00412 0.99518 D48 3.03404 0.00225 -0.01260 0.00000 -0.01277 3.02127 D49 -1.11035 0.00220 -0.01267 0.00000 -0.01261 -1.12296 D50 -1.01209 -0.00309 0.05100 0.00000 0.05072 -0.96137 D51 1.02265 -0.00344 0.04235 0.00000 0.04207 1.06472 D52 -3.12174 -0.00348 0.04228 0.00000 0.04223 -3.07951 D53 0.00008 0.00000 0.00004 0.00000 0.00004 0.00012 D54 2.06153 0.00386 -0.03386 0.00000 -0.03358 2.02796 D55 -2.19807 0.00422 0.05160 0.00000 0.05089 -2.14718 D56 -2.06132 -0.00386 0.03379 0.00000 0.03350 -2.02782 D57 0.00014 0.00000 -0.00011 0.00000 -0.00011 0.00002 D58 2.02372 0.00036 0.08535 0.00000 0.08436 2.10808 D59 2.19828 -0.00422 -0.05154 0.00000 -0.05083 2.14744 D60 -2.02345 -0.00036 -0.08544 0.00000 -0.08445 -2.10790 D61 0.00013 0.00000 0.00002 0.00000 0.00002 0.00015 D62 1.96542 0.00103 -0.01159 0.00000 -0.01145 1.95398 D63 -2.09981 -0.00212 -0.13018 0.00000 -0.12924 -2.22905 D64 -0.13150 0.00090 0.00739 0.00000 0.00722 -0.12429 D65 -1.96543 -0.00105 0.01158 0.00000 0.01144 -1.95399 D66 0.13129 -0.00089 -0.00743 0.00000 -0.00725 0.12404 D67 2.09970 0.00211 0.13025 0.00000 0.12932 2.22901 D68 0.00034 0.00000 0.00001 0.00000 0.00001 0.00035 D69 2.07378 0.00249 0.02015 0.00000 0.02011 2.09389 D70 -2.14657 0.00249 0.00706 0.00000 0.00696 -2.13961 D71 -2.07309 -0.00249 -0.02011 0.00000 -0.02007 -2.09316 D72 0.00035 0.00000 0.00002 0.00000 0.00002 0.00037 D73 2.06318 0.00000 -0.01307 0.00000 -0.01313 2.05005 D74 2.14732 -0.00250 -0.00702 0.00000 -0.00693 2.14039 D75 -2.06243 0.00000 0.01311 0.00000 0.01317 -2.04926 D76 0.00040 0.00000 0.00002 0.00000 0.00002 0.00042 D77 -1.96401 0.00564 0.00173 0.00000 0.00178 -1.96223 D78 0.21712 0.00055 -0.01062 0.00000 -0.01025 0.20687 D79 2.34555 -0.00442 -0.04376 0.00000 -0.04369 2.30186 D80 1.96413 -0.00564 -0.00171 0.00000 -0.00177 1.96236 D81 -0.21702 -0.00055 0.01064 0.00000 0.01026 -0.20676 D82 -2.34546 0.00442 0.04378 0.00000 0.04371 -2.30175 Item Value Threshold Converged? Maximum Force 0.038820 0.000450 NO RMS Force 0.007649 0.000300 NO Maximum Displacement 0.213241 0.001800 NO RMS Displacement 0.041750 0.001200 NO Predicted change in Energy=-5.303844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632868 0.656570 1.520398 2 6 0 -0.803688 1.295482 0.151515 3 6 0 -0.804147 -1.295504 0.150952 4 6 0 -0.633120 -0.657272 1.520092 5 1 0 -0.291733 1.240158 2.370827 6 1 0 -0.292229 -1.241391 2.370265 7 6 0 0.389908 0.799679 -0.702004 8 1 0 0.223370 1.198974 -1.710987 9 6 0 0.389896 -0.799536 -0.702415 10 1 0 0.223388 -1.198453 -1.711535 11 1 0 -0.722718 -2.385106 0.128148 12 1 0 -0.721990 2.385088 0.129278 13 6 0 -2.027976 -0.773446 -0.624240 14 1 0 -1.984754 -1.165900 -1.653222 15 1 0 -2.964445 -1.163618 -0.187155 16 6 0 -2.027883 0.774233 -0.623655 17 1 0 -1.984998 1.167463 -1.652353 18 1 0 -2.964112 1.164207 -0.185882 19 6 0 2.370105 -0.000210 0.252893 20 1 0 2.507207 -0.000440 1.355275 21 8 0 1.669426 1.162917 -0.200382 22 8 0 1.669307 -1.163108 -0.200798 23 1 0 3.399579 -0.000195 -0.155835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520273 0.000000 3 C 2.390672 2.590987 0.000000 4 C 1.313843 2.390680 1.520242 0.000000 5 H 1.086359 2.278268 3.408811 2.107258 0.000000 6 H 2.107265 3.408837 2.278231 1.086368 2.481549 7 C 2.450636 1.548866 2.557947 2.847280 3.178198 8 H 3.386619 2.129102 3.277961 3.823493 4.114393 9 C 2.847312 2.557917 1.549179 2.450783 3.750971 10 H 3.823568 3.278041 2.129344 3.386724 4.783079 11 H 3.346375 3.681553 1.092878 2.220572 4.284611 12 H 2.220570 1.092891 3.681573 3.346374 2.553533 13 C 2.930997 2.526092 1.539878 2.560718 4.004942 14 H 3.901392 3.272674 2.160017 3.486480 4.984818 15 H 3.415417 3.291009 2.190571 2.933625 4.411892 16 C 2.560640 1.539884 2.526136 2.930909 3.492596 17 H 3.486490 2.160051 3.272999 3.901492 4.365593 18 H 2.933221 2.190548 3.290758 3.414917 3.699207 19 C 3.325022 3.429586 3.429876 3.325189 3.620710 20 H 3.212319 3.753729 3.754018 3.212514 3.225600 21 O 2.918566 2.501539 3.505115 3.402182 3.234691 22 O 3.402022 3.504924 2.501845 2.918647 4.029221 23 H 4.416075 4.409160 4.409450 4.416236 4.642012 6 7 8 9 10 6 H 0.000000 7 C 3.751014 0.000000 8 H 4.783078 1.097824 0.000000 9 C 3.178347 1.599215 2.244770 0.000000 10 H 4.114462 2.244863 2.397426 1.097808 0.000000 11 H 2.553525 3.474182 4.138010 2.107552 2.384889 12 H 4.284632 2.107337 2.384774 3.474167 4.138127 13 C 3.492685 2.885643 3.184340 2.419276 2.536037 14 H 4.365637 3.226040 3.236013 2.584031 2.209152 15 H 3.699619 3.920623 4.250420 3.413159 3.533728 16 C 4.004846 2.419194 2.535910 2.885933 3.184839 17 H 4.984927 2.584300 2.209371 3.226699 3.236978 18 H 4.411320 3.413020 3.533722 3.920773 4.250875 19 C 3.621024 2.339408 3.146957 2.339394 3.146928 20 H 3.225989 3.058683 4.007052 3.058701 4.007042 21 O 4.029518 1.421525 2.091484 2.395925 3.154469 22 O 3.234829 2.395955 3.154494 1.421512 2.091472 23 H 4.642326 3.161680 3.734274 3.161628 3.734195 11 12 13 14 15 11 H 0.000000 12 H 4.770194 0.000000 13 C 2.206181 3.499961 0.000000 14 H 2.500496 4.169101 1.102131 0.000000 15 H 2.572312 4.209756 1.104650 1.763280 0.000000 16 C 3.500013 2.206155 1.547680 2.196813 2.196121 17 H 4.169446 2.500401 2.196814 2.333364 2.922338 18 H 4.209523 2.572350 2.196135 2.922607 2.327825 19 C 3.907536 3.907171 4.550865 4.894579 5.477644 20 H 4.198200 4.197800 5.008383 5.530557 5.802676 21 O 4.291707 2.705781 4.195229 4.570248 5.185142 22 O 2.706153 4.291497 3.741796 3.932137 4.633772 23 H 4.770930 4.770555 5.502333 5.708947 6.469570 16 17 18 19 20 16 C 0.000000 17 H 1.102129 0.000000 18 H 1.104649 1.763295 0.000000 19 C 4.550868 4.894930 5.477432 0.000000 20 H 5.008325 5.530798 5.802318 1.110875 0.000000 21 O 3.741702 3.932309 4.633561 1.431529 2.115501 22 O 4.195392 4.570833 5.185092 1.431532 2.115476 23 H 5.502358 5.709348 6.469412 1.107644 1.754930 21 22 23 21 O 0.000000 22 O 2.326025 0.000000 23 H 2.085244 2.085241 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.548024 -0.656828 1.526745 2 6 0 0.778466 -1.295453 0.166494 3 6 0 0.778710 1.295534 0.166459 4 6 0 0.548169 0.657014 1.526709 5 1 0 0.170164 -1.240614 2.361367 6 1 0 0.170456 1.240935 2.361313 7 6 0 -0.376800 -0.799578 -0.738192 8 1 0 -0.166362 -1.198658 -1.739026 9 6 0 -0.376917 0.799637 -0.738289 10 1 0 -0.166576 1.198769 -1.739105 11 1 0 0.698254 2.385133 0.140338 12 1 0 0.697916 -2.385061 0.140500 13 6 0 2.035244 0.773733 -0.554700 14 1 0 2.036922 1.166388 -1.584512 15 1 0 2.951716 1.163894 -0.077097 16 6 0 2.035268 -0.773947 -0.554424 17 1 0 2.037342 -1.166975 -1.584090 18 1 0 2.951540 -1.163930 -0.076296 19 6 0 -2.396847 -0.000045 0.129556 20 1 0 -2.581916 -0.000047 1.224906 21 8 0 -1.676952 -1.163023 -0.292944 22 8 0 -1.677029 1.163002 -0.292900 23 1 0 -3.407508 -0.000064 -0.323699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183325 1.1676622 1.0627397 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.3535707069 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.89D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000027 -0.005267 -0.000008 Ang= -0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000034 0.008514 0.000012 Ang= 0.98 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.589141470 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0094 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 0.001586782 0.032677359 -0.005684160 2 6 0.014889169 0.000279038 -0.000351864 3 6 0.014991722 -0.000246226 -0.000434271 4 6 0.001574861 -0.032678835 -0.005692710 5 1 -0.006029575 0.002039418 0.000877499 6 1 -0.006030239 -0.002033841 0.000872666 7 6 0.000219208 -0.025465930 -0.000887258 8 1 0.009927324 0.000469773 -0.001482342 9 6 0.000123356 0.025434918 -0.000774312 10 1 0.009920607 -0.000467382 -0.001486358 11 1 -0.007440459 -0.001406590 0.007027638 12 1 -0.007436129 0.001399424 0.007027986 13 6 -0.013304023 -0.007071021 0.003187968 14 1 -0.000825898 0.001242153 0.003421565 15 1 0.006181261 0.002165137 -0.001454123 16 6 -0.013290254 0.007066532 0.003193213 17 1 -0.000824186 -0.001244509 0.003419206 18 1 0.006181289 -0.002165691 -0.001458815 19 6 0.001667680 0.000000240 -0.004102211 20 1 -0.011301862 0.000003023 -0.004585343 21 8 0.003219341 -0.008628520 0.002322867 22 8 0.003204854 0.008628860 0.002322317 23 1 -0.007204828 0.000002670 -0.005279158 ------------------------------------------------------------------- Cartesian Forces: Max 0.032678835 RMS 0.008901429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025331806 RMS 0.004337749 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.00753 0.01122 0.01309 0.02156 Eigenvalues --- 0.02221 0.02439 0.02547 0.02708 0.03320 Eigenvalues --- 0.04021 0.04352 0.04962 0.05196 0.05260 Eigenvalues --- 0.05525 0.05823 0.05827 0.06762 0.06862 Eigenvalues --- 0.06907 0.06914 0.07751 0.07889 0.07987 Eigenvalues --- 0.07994 0.08797 0.09126 0.09355 0.10891 Eigenvalues --- 0.11731 0.11896 0.12119 0.12454 0.12565 Eigenvalues --- 0.14963 0.15444 0.17332 0.19413 0.19891 Eigenvalues --- 0.25744 0.28501 0.28662 0.31009 0.32464 Eigenvalues --- 0.32704 0.33061 0.33132 0.33965 0.34649 Eigenvalues --- 0.34902 0.34961 0.35265 0.35277 0.36003 Eigenvalues --- 0.36658 0.36824 0.37442 0.39308 0.40621 Eigenvalues --- 0.41405 0.43911 0.81873 RFO step: Lambda=-2.92307963D-02 EMin= 5.93483696D-03 Quartic linear search produced a step of -0.00180. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.07266705 RMS(Int)= 0.00193541 Iteration 2 RMS(Cart)= 0.00223866 RMS(Int)= 0.00103037 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00103037 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87290 -0.00878 -0.00003 0.02934 0.02935 2.90225 R2 2.48280 0.02533 -0.00002 0.08014 0.08022 2.56302 R3 2.05292 -0.00011 0.00000 0.00097 0.00097 2.05389 R4 2.92693 0.01122 0.00017 0.16052 0.16066 3.08759 R5 2.06526 0.00070 -0.00001 0.00197 0.00196 2.06723 R6 2.90996 0.00369 -0.00001 0.01342 0.01341 2.92337 R7 2.87284 -0.00877 -0.00003 0.02936 0.02937 2.90221 R8 2.92752 0.01112 0.00017 0.15936 0.15950 3.08702 R9 2.06524 0.00070 -0.00001 0.00197 0.00197 2.06720 R10 2.90995 0.00369 -0.00001 0.01344 0.01343 2.92338 R11 2.05294 -0.00012 0.00000 0.00096 0.00096 2.05390 R12 2.07459 0.00003 0.00001 0.01024 0.01025 2.08484 R13 3.02208 -0.01376 -0.00008 -0.01129 -0.01140 3.01068 R14 2.68629 -0.00630 -0.00006 -0.03308 -0.03312 2.65317 R15 2.07456 0.00003 0.00001 0.01026 0.01026 2.08482 R16 2.68627 -0.00631 -0.00006 -0.03317 -0.03321 2.65306 R17 2.08273 -0.00367 -0.00002 -0.00894 -0.00896 2.07377 R18 2.08749 -0.00658 -0.00003 -0.01621 -0.01624 2.07124 R19 2.92469 0.00358 -0.00001 0.01760 0.01760 2.94229 R20 2.08272 -0.00367 -0.00002 -0.00893 -0.00895 2.07377 R21 2.08748 -0.00658 -0.00003 -0.01622 -0.01625 2.07124 R22 2.09925 -0.00594 -0.00002 0.00021 0.00019 2.09944 R23 2.70520 -0.01342 -0.00006 -0.06819 -0.06831 2.63689 R24 2.70520 -0.01341 -0.00006 -0.06815 -0.06827 2.63694 R25 2.09314 -0.00475 -0.00001 0.00651 0.00650 2.09965 A1 2.00428 -0.00215 0.00002 -0.01409 -0.01479 1.98948 A2 2.11109 0.00016 0.00000 -0.00752 -0.00747 2.10362 A3 2.13819 0.00232 -0.00001 0.02940 0.02963 2.16782 A4 1.84946 0.00089 -0.00005 0.03240 0.03416 1.88361 A5 2.01409 -0.00282 0.00004 -0.02900 -0.03250 1.98160 A6 1.98268 -0.00304 0.00005 -0.06152 -0.06438 1.91829 A7 1.82381 0.00487 -0.00004 0.04192 0.04254 1.86636 A8 1.79967 0.00265 -0.00005 0.06536 0.06595 1.86562 A9 1.96781 -0.00080 0.00002 -0.02030 -0.02482 1.94299 A10 1.84937 0.00089 -0.00005 0.03257 0.03432 1.88369 A11 2.01415 -0.00281 0.00004 -0.02899 -0.03249 1.98166 A12 1.98281 -0.00305 0.00005 -0.06158 -0.06445 1.91836 A13 1.82375 0.00486 -0.00004 0.04174 0.04237 1.86612 A14 1.79951 0.00266 -0.00005 0.06549 0.06608 1.86558 A15 1.96787 -0.00080 0.00002 -0.02031 -0.02484 1.94303 A16 2.00430 -0.00215 0.00002 -0.01404 -0.01474 1.98956 A17 2.13819 0.00232 -0.00001 0.02939 0.02961 2.16780 A18 2.11107 0.00015 0.00000 -0.00755 -0.00750 2.10357 A19 1.84745 0.00392 -0.00009 0.07745 0.07789 1.92534 A20 1.89678 0.00239 0.00000 -0.01088 -0.01109 1.88569 A21 2.00137 -0.00235 -0.00006 0.03267 0.03259 2.03396 A22 1.94279 -0.00183 0.00012 -0.02688 -0.02773 1.91507 A23 1.94757 -0.00276 0.00002 -0.05228 -0.05494 1.89263 A24 1.82929 0.00055 0.00001 -0.02339 -0.02347 1.80582 A25 1.89654 0.00243 0.00000 -0.01063 -0.01084 1.88570 A26 1.84742 0.00391 -0.00009 0.07743 0.07787 1.92530 A27 2.00143 -0.00235 -0.00006 0.03259 0.03251 2.03394 A28 1.94294 -0.00184 0.00012 -0.02695 -0.02781 1.91513 A29 1.82933 0.00053 0.00001 -0.02343 -0.02351 1.80582 A30 1.94759 -0.00275 0.00002 -0.05230 -0.05497 1.89262 A31 1.89453 0.00069 0.00002 -0.00741 -0.00713 1.88740 A32 1.93352 -0.00113 -0.00001 0.00575 0.00600 1.93952 A33 1.91642 0.00012 0.00001 0.00089 0.00004 1.91647 A34 1.85135 0.00012 -0.00001 0.00515 0.00502 1.85637 A35 1.93525 -0.00165 -0.00001 -0.00229 -0.00237 1.93287 A36 1.93169 0.00180 0.00000 -0.00209 -0.00155 1.93014 A37 1.91637 0.00013 0.00001 0.00085 0.00000 1.91637 A38 1.89457 0.00069 0.00002 -0.00736 -0.00708 1.88749 A39 1.93348 -0.00113 -0.00001 0.00573 0.00597 1.93946 A40 1.93525 -0.00165 -0.00001 -0.00233 -0.00241 1.93284 A41 1.93171 0.00180 0.00000 -0.00204 -0.00150 1.93021 A42 1.85138 0.00012 -0.00001 0.00515 0.00501 1.85640 A43 1.95497 -0.00391 -0.00001 -0.00862 -0.00944 1.94553 A44 1.95493 -0.00391 -0.00001 -0.00862 -0.00944 1.94549 A45 1.82500 0.00911 0.00006 0.01224 0.01230 1.83730 A46 1.89660 0.00483 0.00002 -0.02477 -0.02468 1.87192 A47 1.91566 -0.00314 -0.00003 0.01635 0.01673 1.93238 A48 1.91565 -0.00314 -0.00003 0.01636 0.01673 1.93238 A49 1.92270 -0.00303 -0.00001 0.03689 0.03699 1.95968 A50 1.92269 -0.00302 -0.00001 0.03694 0.03704 1.95973 D1 -1.04803 0.00237 -0.00002 0.00094 0.00121 -1.04682 D2 -3.05676 -0.00269 0.00004 -0.05638 -0.05558 -3.11234 D3 0.91529 0.00457 -0.00009 0.06812 0.06647 0.98176 D4 1.84073 0.00407 -0.00002 0.03791 0.03813 1.87887 D5 -0.16800 -0.00099 0.00005 -0.01941 -0.01866 -0.18666 D6 -2.47914 0.00627 -0.00008 0.10509 0.10339 -2.37575 D7 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D8 2.88442 0.00137 0.00001 0.03158 0.03222 2.91664 D9 -2.88437 -0.00137 -0.00001 -0.03151 -0.03215 -2.91652 D10 0.00003 0.00000 0.00000 0.00005 0.00005 0.00008 D11 3.06740 0.00191 0.00010 0.00895 0.00853 3.07593 D12 0.97896 0.00067 0.00001 0.00357 0.00363 0.98259 D13 -1.06107 -0.00023 0.00003 0.02050 0.02125 -1.03982 D14 -1.08075 0.00155 0.00010 0.01247 0.01142 -1.06933 D15 3.11400 0.00031 0.00000 0.00709 0.00652 3.12052 D16 1.07396 -0.00059 0.00003 0.02403 0.02414 1.09811 D17 0.97969 0.00373 0.00008 0.03409 0.03358 1.01327 D18 -1.10875 0.00248 -0.00001 0.02871 0.02868 -1.08007 D19 3.13440 0.00159 0.00002 0.04564 0.04630 -3.10248 D20 -0.87067 -0.00540 0.00008 -0.07022 -0.06923 -0.93990 D21 -2.98881 -0.00388 0.00007 -0.06328 -0.06189 -3.05070 D22 1.26825 -0.00380 0.00008 -0.06838 -0.06710 1.20115 D23 1.12256 -0.00418 0.00002 -0.02159 -0.02260 1.09996 D24 -0.99558 -0.00266 0.00000 -0.01465 -0.01526 -1.01084 D25 -3.02171 -0.00258 0.00001 -0.01976 -0.02047 -3.04218 D26 3.07924 0.00260 -0.00005 0.05439 0.05306 3.13230 D27 0.96111 0.00411 -0.00006 0.06133 0.06040 1.02151 D28 -1.06502 0.00419 -0.00005 0.05622 0.05519 -1.00984 D29 1.04796 -0.00236 0.00002 -0.00073 -0.00100 1.04697 D30 -1.84080 -0.00406 0.00002 -0.03774 -0.03796 -1.87876 D31 3.05660 0.00270 -0.00004 0.05649 0.05569 3.11229 D32 0.16784 0.00099 -0.00005 0.01947 0.01873 0.18656 D33 -0.91516 -0.00457 0.00009 -0.06814 -0.06648 -0.98165 D34 2.47926 -0.00627 0.00008 -0.10515 -0.10344 2.37581 D35 -0.97912 -0.00067 -0.00001 -0.00355 -0.00362 -0.98274 D36 -3.06759 -0.00191 -0.00010 -0.00895 -0.00855 -3.07614 D37 1.06084 0.00023 -0.00003 -0.02042 -0.02117 1.03967 D38 -3.11415 -0.00031 -0.00001 -0.00707 -0.00650 -3.12065 D39 1.08057 -0.00155 -0.00010 -0.01247 -0.01143 1.06914 D40 -1.07419 0.00059 -0.00003 -0.02394 -0.02405 -1.09824 D41 1.10862 -0.00248 0.00001 -0.02863 -0.02859 1.08003 D42 -0.97985 -0.00373 -0.00008 -0.03404 -0.03352 -1.01337 D43 -3.13460 -0.00158 -0.00002 -0.04550 -0.04614 3.10244 D44 2.98827 0.00389 -0.00007 0.06338 0.06198 3.05025 D45 -1.26883 0.00380 -0.00008 0.06847 0.06718 -1.20164 D46 0.87013 0.00540 -0.00008 0.07028 0.06929 0.93942 D47 0.99518 0.00266 0.00000 0.01449 0.01510 1.01028 D48 3.02127 0.00257 -0.00001 0.01958 0.02030 3.04157 D49 -1.12296 0.00417 -0.00002 0.02140 0.02241 -1.10055 D50 -0.96137 -0.00411 0.00006 -0.06134 -0.06041 -1.02178 D51 1.06472 -0.00420 0.00005 -0.05625 -0.05521 1.00951 D52 -3.07951 -0.00260 0.00005 -0.05443 -0.05310 -3.13261 D53 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D54 2.02796 0.00516 -0.00004 0.07231 0.07190 2.09986 D55 -2.14718 0.00118 0.00006 -0.01945 -0.01932 -2.16649 D56 -2.02782 -0.00516 0.00004 -0.07230 -0.07189 -2.09971 D57 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D58 2.10808 -0.00398 0.00010 -0.09170 -0.09117 2.01690 D59 2.14744 -0.00118 -0.00006 0.01934 0.01922 2.16666 D60 -2.10790 0.00398 -0.00010 0.09169 0.09116 -2.01674 D61 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00009 D62 1.95398 0.00192 -0.00001 -0.00670 -0.00714 1.94684 D63 -2.22905 0.00328 -0.00016 0.07929 0.07677 -2.15228 D64 -0.12429 -0.00008 0.00001 0.00423 0.00473 -0.11956 D65 -1.95399 -0.00195 0.00001 0.00655 0.00700 -1.94699 D66 0.12404 0.00009 -0.00001 -0.00414 -0.00464 0.11940 D67 2.22901 -0.00329 0.00016 -0.07934 -0.07682 2.15219 D68 0.00035 0.00000 0.00000 -0.00006 -0.00006 0.00030 D69 2.09389 -0.00011 0.00002 -0.01014 -0.01037 2.08353 D70 -2.13961 0.00013 0.00001 -0.00649 -0.00659 -2.14621 D71 -2.09316 0.00011 -0.00002 0.01005 0.01027 -2.08289 D72 0.00037 0.00000 0.00000 -0.00004 -0.00004 0.00034 D73 2.05005 0.00024 -0.00002 0.00361 0.00374 2.05379 D74 2.14039 -0.00014 -0.00001 0.00640 0.00650 2.14690 D75 -2.04926 -0.00025 0.00002 -0.00368 -0.00380 -2.05306 D76 0.00042 0.00000 0.00000 -0.00003 -0.00003 0.00039 D77 -1.96223 0.00501 0.00000 0.02534 0.02491 -1.93732 D78 0.20687 0.00082 -0.00001 -0.00938 -0.01011 0.19676 D79 2.30186 -0.00194 -0.00005 0.00523 0.00495 2.30681 D80 1.96236 -0.00502 0.00000 -0.02539 -0.02495 1.93741 D81 -0.20676 -0.00083 0.00001 0.00934 0.01007 -0.19670 D82 -2.30175 0.00193 0.00005 -0.00527 -0.00500 -2.30675 Item Value Threshold Converged? Maximum Force 0.025332 0.000450 NO RMS Force 0.004338 0.000300 NO Maximum Displacement 0.343064 0.001800 NO RMS Displacement 0.073411 0.001200 NO Predicted change in Energy=-1.672594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705757 0.677878 1.534225 2 6 0 -0.809574 1.302693 0.135112 3 6 0 -0.809713 -1.302490 0.134404 4 6 0 -0.705860 -0.678413 1.533824 5 1 0 -0.440833 1.288624 2.393349 6 1 0 -0.441094 -1.289697 2.392620 7 6 0 0.475302 0.796649 -0.738147 8 1 0 0.404912 1.169193 -1.774204 9 6 0 0.475112 -0.796534 -0.738420 10 1 0 0.404711 -1.168772 -1.774575 11 1 0 -0.779868 -2.395984 0.140349 12 1 0 -0.779615 2.396192 0.141693 13 6 0 -2.075565 -0.778086 -0.583780 14 1 0 -2.071637 -1.166381 -1.610171 15 1 0 -2.986218 -1.163759 -0.111232 16 6 0 -2.075631 0.778907 -0.583144 17 1 0 -2.072082 1.168009 -1.609231 18 1 0 -2.986104 1.164188 -0.109939 19 6 0 2.442906 -0.000327 0.209111 20 1 0 2.553693 -0.000509 1.314551 21 8 0 1.744280 1.123357 -0.233994 22 8 0 1.743912 -1.123701 -0.234284 23 1 0 3.480243 -0.000443 -0.188937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535802 0.000000 3 C 2.427377 2.605183 0.000000 4 C 1.356291 2.427331 1.535785 0.000000 5 H 1.086872 2.288188 3.457279 2.162928 0.000000 6 H 2.162923 3.457254 2.288140 1.086876 2.578321 7 C 2.563724 1.633881 2.611320 2.955132 3.299638 8 H 3.524298 2.266779 3.350718 3.948482 4.254180 9 C 2.955209 2.611557 1.633582 2.563541 3.872314 10 H 3.948596 3.351049 2.266474 3.524106 4.911754 11 H 3.375946 3.698800 1.093918 2.212984 4.332123 12 H 2.212963 1.093929 3.698811 3.375895 2.532082 13 C 2.912412 2.539523 1.546987 2.523940 3.975793 14 H 3.892832 3.276453 2.157433 3.462393 4.971392 15 H 3.361496 3.298765 2.194711 2.853385 4.331985 16 C 2.523888 1.546979 2.539613 2.912320 3.433932 17 H 3.462425 2.157499 3.276767 3.892896 4.323907 18 H 2.853026 2.194657 3.298618 3.361049 3.572162 19 C 3.482811 3.504563 3.504389 3.482728 3.840345 20 H 3.336537 3.794861 3.794786 3.336513 3.434072 21 O 3.054133 2.586613 3.541656 3.517775 3.421252 22 O 3.517696 3.541769 2.586290 3.053829 4.182927 23 H 4.577336 4.495075 4.494841 4.577227 4.868751 6 7 8 9 10 6 H 0.000000 7 C 3.872250 0.000000 8 H 4.911648 1.103248 0.000000 9 C 3.299402 1.593183 2.223029 0.000000 10 H 4.253883 2.223071 2.337965 1.103238 0.000000 11 H 2.532067 3.541202 4.216599 2.214826 2.564412 12 H 4.332095 2.215282 2.565013 3.541530 4.217069 13 C 3.433977 3.001756 3.370722 2.555427 2.778920 14 H 4.323911 3.331788 3.408095 2.717107 2.481800 15 H 3.572505 4.027200 4.439358 3.536810 3.776921 16 C 3.975676 2.555699 2.779215 3.002068 3.371209 17 H 4.971444 2.717694 2.482481 3.332557 3.409162 18 H 4.331447 3.537098 3.777405 4.027336 4.439745 19 C 3.840266 2.324637 3.074855 2.324645 3.074819 20 H 3.434091 3.027992 3.940288 3.028009 3.940261 21 O 4.183035 1.403999 2.041630 2.356101 3.069477 22 O 3.420881 2.356054 3.069469 1.403939 2.041565 23 H 4.868623 3.157002 3.652230 3.156977 3.652142 11 12 13 14 15 11 H 0.000000 12 H 4.792176 0.000000 13 C 2.195629 3.504544 0.000000 14 H 2.498982 4.174958 1.097391 0.000000 15 H 2.539617 4.195988 1.096054 1.755928 0.000000 16 C 3.504622 2.195599 1.556993 2.199761 2.196775 17 H 4.175272 2.498927 2.199738 2.334391 2.918354 18 H 4.195825 2.539635 2.196824 2.918647 2.327947 19 C 4.016239 4.016528 4.652973 5.005054 5.561617 20 H 4.269622 4.269744 5.063428 5.595259 5.837518 21 O 4.347093 2.851542 4.281244 4.658110 5.255814 22 O 2.851055 4.347320 3.850973 4.056266 4.731899 23 H 4.898529 4.898935 5.623844 5.848306 6.570727 16 17 18 19 20 16 C 0.000000 17 H 1.097392 0.000000 18 H 1.096050 1.755941 0.000000 19 C 4.653176 5.005646 5.561658 0.000000 20 H 5.063533 5.595688 5.837383 1.110978 0.000000 21 O 3.851268 4.056832 4.732187 1.395381 2.077550 22 O 4.281416 4.658779 5.255754 1.395407 2.077545 23 H 5.624101 5.849002 6.570864 1.111085 1.766061 21 22 23 21 O 0.000000 22 O 2.247058 0.000000 23 H 2.068460 2.068480 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.712581 -0.678295 1.517113 2 6 0 0.804249 -1.302607 0.116927 3 6 0 0.803952 1.302576 0.117127 4 6 0 0.712456 0.677996 1.517185 5 1 0 0.455288 -1.289384 2.378310 6 1 0 0.455117 1.288936 2.378478 7 6 0 -0.488305 -0.796475 -0.744876 8 1 0 -0.426925 -1.168647 -1.781638 9 6 0 -0.488381 0.796708 -0.744594 10 1 0 -0.427113 1.169318 -1.781195 11 1 0 0.773980 2.396064 0.123715 12 1 0 0.774529 -2.396113 0.123387 13 6 0 2.063555 0.778634 -0.612293 14 1 0 2.050579 1.167286 -1.638474 15 1 0 2.978247 1.164296 -0.147600 16 6 0 2.063884 -0.778358 -0.612201 17 1 0 2.051417 -1.167104 -1.638354 18 1 0 2.978528 -1.163651 -0.147119 19 6 0 -2.447674 -0.000158 0.219848 20 1 0 -2.548779 -0.000380 1.326215 21 8 0 -1.752767 -1.123571 -0.229747 22 8 0 -1.752772 1.123487 -0.229256 23 1 0 -3.488455 -0.000078 -0.169104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0205417 1.1034578 1.0147919 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 666.0432333193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.000078 -0.024873 -0.000035 Ang= -2.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.588823586 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0099 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 0.009227941 -0.011884236 -0.016291651 2 6 0.022289257 -0.005666540 0.000518202 3 6 0.022247726 0.005643566 0.000534793 4 6 0.009224797 0.011878547 -0.016253984 5 1 -0.005376659 -0.000939145 0.001247482 6 1 -0.005373692 0.000941738 0.001246774 7 6 -0.023858198 -0.023650408 0.004669275 8 1 -0.002830104 0.003089029 0.005332243 9 6 -0.023833066 0.023709509 0.004656705 10 1 -0.002831144 -0.003080010 0.005316218 11 1 -0.001977797 0.000323286 0.003188034 12 1 -0.001953845 -0.000335991 0.003171507 13 6 0.003040527 0.000944677 -0.004400112 14 1 -0.001433009 0.000896210 -0.000302442 15 1 0.003329322 -0.000751094 0.001524270 16 6 0.003071792 -0.000956033 -0.004411558 17 1 -0.001429477 -0.000892153 -0.000299527 18 1 0.003325988 0.000744451 0.001523581 19 6 0.007672734 -0.000014375 0.010409032 20 1 -0.006566059 0.000002334 -0.003319418 21 8 0.000921159 0.022724172 0.003252399 22 8 0.000968177 -0.022729590 0.003267682 23 1 -0.007856373 0.000002057 -0.004579505 ------------------------------------------------------------------- Cartesian Forces: Max 0.023858198 RMS 0.009306744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030941625 RMS 0.005094638 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 DE= 3.18D-04 DEPred=-1.67D-02 R=-1.90D-02 Trust test=-1.90D-02 RLast= 5.20D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51656. Iteration 1 RMS(Cart)= 0.03813767 RMS(Int)= 0.00050943 Iteration 2 RMS(Cart)= 0.00056901 RMS(Int)= 0.00025931 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00025931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90225 -0.01411 -0.01516 0.00000 -0.01517 2.88708 R2 2.56302 -0.01450 -0.04144 0.00000 -0.04145 2.52156 R3 2.05389 -0.00085 -0.00050 0.00000 -0.00050 2.05339 R4 3.08759 -0.03094 -0.08299 0.00000 -0.08298 3.00461 R5 2.06723 -0.00037 -0.00101 0.00000 -0.00101 2.06621 R6 2.92337 -0.00375 -0.00693 0.00000 -0.00693 2.91644 R7 2.90221 -0.01411 -0.01517 0.00000 -0.01518 2.88703 R8 3.08702 -0.03087 -0.08239 0.00000 -0.08239 3.00464 R9 2.06720 -0.00036 -0.00102 0.00000 -0.00102 2.06619 R10 2.92338 -0.00375 -0.00694 0.00000 -0.00694 2.91644 R11 2.05390 -0.00085 -0.00050 0.00000 -0.00050 2.05340 R12 2.08484 -0.00378 -0.00529 0.00000 -0.00529 2.07954 R13 3.01068 -0.00844 0.00589 0.00000 0.00589 3.01657 R14 2.65317 0.00243 0.01711 0.00000 0.01710 2.67028 R15 2.08482 -0.00377 -0.00530 0.00000 -0.00530 2.07952 R16 2.65306 0.00248 0.01715 0.00000 0.01715 2.67021 R17 2.07377 -0.00004 0.00463 0.00000 0.00463 2.07840 R18 2.07124 -0.00184 0.00839 0.00000 0.00839 2.07963 R19 2.94229 -0.00456 -0.00909 0.00000 -0.00909 2.93320 R20 2.07377 -0.00004 0.00462 0.00000 0.00462 2.07839 R21 2.07124 -0.00184 0.00839 0.00000 0.00839 2.07963 R22 2.09944 -0.00396 -0.00010 0.00000 -0.00010 2.09934 R23 2.63689 0.00654 0.03529 0.00000 0.03530 2.67219 R24 2.63694 0.00653 0.03526 0.00000 0.03528 2.67222 R25 2.09965 -0.00569 -0.00336 0.00000 -0.00336 2.09629 A1 1.98948 0.00181 0.00764 0.00000 0.00782 1.99731 A2 2.10362 0.00087 0.00386 0.00000 0.00385 2.10747 A3 2.16782 -0.00208 -0.01530 0.00000 -0.01536 2.15245 A4 1.88361 -0.00375 -0.01764 0.00000 -0.01811 1.86550 A5 1.98160 0.00034 0.01679 0.00000 0.01769 1.99928 A6 1.91829 0.00246 0.03326 0.00000 0.03402 1.95232 A7 1.86636 0.00343 -0.02198 0.00000 -0.02217 1.84419 A8 1.86562 -0.00093 -0.03407 0.00000 -0.03425 1.83137 A9 1.94299 -0.00172 0.01282 0.00000 0.01398 1.95697 A10 1.88369 -0.00376 -0.01773 0.00000 -0.01820 1.86549 A11 1.98166 0.00033 0.01678 0.00000 0.01769 1.99935 A12 1.91836 0.00247 0.03329 0.00000 0.03406 1.95242 A13 1.86612 0.00346 -0.02188 0.00000 -0.02208 1.84404 A14 1.86558 -0.00093 -0.03413 0.00000 -0.03432 1.83126 A15 1.94303 -0.00173 0.01283 0.00000 0.01398 1.95702 A16 1.98956 0.00179 0.00761 0.00000 0.00780 1.99736 A17 2.16780 -0.00208 -0.01530 0.00000 -0.01536 2.15245 A18 2.10357 0.00088 0.00388 0.00000 0.00387 2.10743 A19 1.92534 -0.00057 -0.04023 0.00000 -0.04037 1.88496 A20 1.88569 0.00190 0.00573 0.00000 0.00579 1.89148 A21 2.03396 -0.00946 -0.01683 0.00000 -0.01684 2.01711 A22 1.91507 0.00134 0.01432 0.00000 0.01457 1.92963 A23 1.89263 0.00172 0.02838 0.00000 0.02905 1.92168 A24 1.80582 0.00588 0.01212 0.00000 0.01215 1.81797 A25 1.88570 0.00190 0.00560 0.00000 0.00566 1.89136 A26 1.92530 -0.00056 -0.04023 0.00000 -0.04036 1.88493 A27 2.03394 -0.00946 -0.01680 0.00000 -0.01680 2.01714 A28 1.91513 0.00133 0.01436 0.00000 0.01461 1.92974 A29 1.80582 0.00588 0.01215 0.00000 0.01217 1.81799 A30 1.89262 0.00172 0.02840 0.00000 0.02907 1.92169 A31 1.88740 0.00252 0.00369 0.00000 0.00362 1.89102 A32 1.93952 -0.00229 -0.00310 0.00000 -0.00316 1.93635 A33 1.91647 -0.00171 -0.00002 0.00000 0.00019 1.91666 A34 1.85637 -0.00004 -0.00259 0.00000 -0.00256 1.85381 A35 1.93287 0.00030 0.00123 0.00000 0.00125 1.93412 A36 1.93014 0.00131 0.00080 0.00000 0.00066 1.93080 A37 1.91637 -0.00169 0.00000 0.00000 0.00022 1.91659 A38 1.88749 0.00251 0.00366 0.00000 0.00359 1.89108 A39 1.93946 -0.00229 -0.00309 0.00000 -0.00315 1.93631 A40 1.93284 0.00031 0.00124 0.00000 0.00127 1.93411 A41 1.93021 0.00129 0.00077 0.00000 0.00063 1.93084 A42 1.85640 -0.00004 -0.00259 0.00000 -0.00256 1.85384 A43 1.94553 -0.00335 0.00488 0.00000 0.00508 1.95061 A44 1.94549 -0.00335 0.00487 0.00000 0.00508 1.95057 A45 1.83730 0.00676 -0.00635 0.00000 -0.00636 1.83095 A46 1.87192 0.00802 0.01275 0.00000 0.01273 1.88466 A47 1.93238 -0.00427 -0.00864 0.00000 -0.00874 1.92364 A48 1.93238 -0.00427 -0.00864 0.00000 -0.00874 1.92364 A49 1.95968 -0.00996 -0.01911 0.00000 -0.01914 1.94055 A50 1.95973 -0.00997 -0.01914 0.00000 -0.01917 1.94056 D1 -1.04682 0.00089 -0.00063 0.00000 -0.00070 -1.04752 D2 -3.11234 -0.00108 0.02871 0.00000 0.02854 -3.08381 D3 0.98176 -0.00100 -0.03434 0.00000 -0.03397 0.94779 D4 1.87887 0.00345 -0.01970 0.00000 -0.01976 1.85911 D5 -0.18666 0.00148 0.00964 0.00000 0.00948 -0.17718 D6 -2.37575 0.00156 -0.05341 0.00000 -0.05302 -2.42877 D7 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D8 2.91664 0.00311 -0.01664 0.00000 -0.01680 2.89983 D9 -2.91652 -0.00312 0.01661 0.00000 0.01677 -2.89975 D10 0.00008 0.00000 -0.00003 0.00000 -0.00003 0.00005 D11 3.07593 0.00141 -0.00441 0.00000 -0.00427 3.07166 D12 0.98259 -0.00105 -0.00188 0.00000 -0.00189 0.98071 D13 -1.03982 -0.00416 -0.01098 0.00000 -0.01116 -1.05098 D14 -1.06933 0.00167 -0.00590 0.00000 -0.00561 -1.07494 D15 3.12052 -0.00080 -0.00337 0.00000 -0.00323 3.11729 D16 1.09811 -0.00391 -0.01247 0.00000 -0.01250 1.08561 D17 1.01327 0.00096 -0.01735 0.00000 -0.01720 0.99606 D18 -1.08007 -0.00150 -0.01481 0.00000 -0.01482 -1.09489 D19 -3.10248 -0.00461 -0.02392 0.00000 -0.02409 -3.12657 D20 -0.93990 0.00284 0.03576 0.00000 0.03556 -0.90435 D21 -3.05070 0.00193 0.03197 0.00000 0.03165 -3.01904 D22 1.20115 0.00177 0.03466 0.00000 0.03438 1.23552 D23 1.09996 -0.00083 0.01167 0.00000 0.01194 1.11190 D24 -1.01084 -0.00174 0.00788 0.00000 0.00804 -1.00280 D25 -3.04218 -0.00191 0.01058 0.00000 0.01076 -3.03142 D26 3.13230 0.00182 -0.02741 0.00000 -0.02709 3.10521 D27 1.02151 0.00091 -0.03120 0.00000 -0.03100 0.99051 D28 -1.00984 0.00075 -0.02851 0.00000 -0.02827 -1.03811 D29 1.04697 -0.00091 0.00052 0.00000 0.00059 1.04756 D30 -1.87876 -0.00346 0.01961 0.00000 0.01967 -1.85909 D31 3.11229 0.00108 -0.02877 0.00000 -0.02859 3.08370 D32 0.18656 -0.00148 -0.00967 0.00000 -0.00952 0.17705 D33 -0.98165 0.00099 0.03434 0.00000 0.03397 -0.94767 D34 2.37581 -0.00157 0.05344 0.00000 0.05305 2.42886 D35 -0.98274 0.00105 0.00187 0.00000 0.00188 -0.98086 D36 -3.07614 -0.00141 0.00442 0.00000 0.00428 -3.07186 D37 1.03967 0.00416 0.01094 0.00000 0.01111 1.05078 D38 -3.12065 0.00079 0.00336 0.00000 0.00322 -3.11743 D39 1.06914 -0.00166 0.00590 0.00000 0.00562 1.07475 D40 -1.09824 0.00390 0.01242 0.00000 0.01245 -1.08579 D41 1.08003 0.00150 0.01477 0.00000 0.01477 1.09481 D42 -1.01337 -0.00095 0.01732 0.00000 0.01717 -0.99619 D43 3.10244 0.00461 0.02384 0.00000 0.02401 3.12645 D44 3.05025 -0.00194 -0.03202 0.00000 -0.03170 3.01855 D45 -1.20164 -0.00177 -0.03470 0.00000 -0.03442 -1.23606 D46 0.93942 -0.00284 -0.03579 0.00000 -0.03559 0.90383 D47 1.01028 0.00175 -0.00780 0.00000 -0.00796 1.00232 D48 3.04157 0.00192 -0.01049 0.00000 -0.01067 3.03090 D49 -1.10055 0.00085 -0.01158 0.00000 -0.01184 -1.11239 D50 -1.02178 -0.00092 0.03121 0.00000 0.03100 -0.99078 D51 1.00951 -0.00075 0.02852 0.00000 0.02829 1.03779 D52 -3.13261 -0.00182 0.02743 0.00000 0.02712 -3.10550 D53 0.00008 0.00000 0.00002 0.00000 0.00002 0.00010 D54 2.09986 0.00125 -0.03714 0.00000 -0.03705 2.06281 D55 -2.16649 0.00682 0.00998 0.00000 0.00998 -2.15652 D56 -2.09971 -0.00124 0.03714 0.00000 0.03705 -2.06266 D57 0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00005 D58 2.01690 0.00558 0.04710 0.00000 0.04700 2.06391 D59 2.16666 -0.00682 -0.00993 0.00000 -0.00993 2.15674 D60 -2.01674 -0.00557 -0.04709 0.00000 -0.04700 -2.06374 D61 0.00009 0.00000 0.00003 0.00000 0.00003 0.00012 D62 1.94684 0.00142 0.00369 0.00000 0.00380 1.95064 D63 -2.15228 -0.00507 -0.03966 0.00000 -0.03908 -2.19136 D64 -0.11956 0.00009 -0.00244 0.00000 -0.00256 -0.12212 D65 -1.94699 -0.00142 -0.00361 0.00000 -0.00372 -1.95072 D66 0.11940 -0.00009 0.00240 0.00000 0.00252 0.12192 D67 2.15219 0.00507 0.03968 0.00000 0.03910 2.19130 D68 0.00030 0.00000 0.00003 0.00000 0.00003 0.00033 D69 2.08353 0.00223 0.00535 0.00000 0.00542 2.08895 D70 -2.14621 0.00318 0.00341 0.00000 0.00344 -2.14277 D71 -2.08289 -0.00222 -0.00531 0.00000 -0.00537 -2.08826 D72 0.00034 0.00000 0.00002 0.00000 0.00002 0.00036 D73 2.05379 0.00095 -0.00193 0.00000 -0.00196 2.05182 D74 2.14690 -0.00318 -0.00336 0.00000 -0.00339 2.14351 D75 -2.05306 -0.00095 0.00197 0.00000 0.00200 -2.05106 D76 0.00039 0.00000 0.00002 0.00000 0.00002 0.00041 D77 -1.93732 0.00156 -0.01287 0.00000 -0.01276 -1.95008 D78 0.19676 0.00065 0.00522 0.00000 0.00540 0.20216 D79 2.30681 -0.00205 -0.00256 0.00000 -0.00250 2.30431 D80 1.93741 -0.00156 0.01289 0.00000 0.01278 1.95019 D81 -0.19670 -0.00065 -0.00520 0.00000 -0.00537 -0.20207 D82 -2.30675 0.00205 0.00258 0.00000 0.00253 -2.30422 Item Value Threshold Converged? Maximum Force 0.030942 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.178189 0.001800 NO RMS Displacement 0.038130 0.001200 NO Predicted change in Energy=-4.155374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667472 0.666866 1.527506 2 6 0 -0.806619 1.299284 0.143747 3 6 0 -0.806924 -1.299199 0.143113 4 6 0 -0.667652 -0.667488 1.527154 5 1 0 -0.362832 1.263592 2.382975 6 1 0 -0.363216 -1.264745 2.382333 7 6 0 0.430954 0.798213 -0.719584 8 1 0 0.310618 1.184901 -1.742802 9 6 0 0.430858 -0.798085 -0.719927 10 1 0 0.310530 -1.184429 -1.743261 11 1 0 -0.750102 -2.391066 0.134215 12 1 0 -0.749605 2.391157 0.135452 13 6 0 -2.051093 -0.775689 -0.605084 14 1 0 -2.026687 -1.166153 -1.632990 15 1 0 -2.975410 -1.163537 -0.150881 16 6 0 -2.051076 0.776493 -0.604473 17 1 0 -2.027027 1.167750 -1.632084 18 1 0 -2.975182 1.164047 -0.149597 19 6 0 2.405094 -0.000267 0.232085 20 1 0 2.529349 -0.000473 1.336038 21 8 0 1.705411 1.143748 -0.216519 22 8 0 1.705171 -1.144014 -0.216871 23 1 0 3.438433 -0.000314 -0.171367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527777 0.000000 3 C 2.408610 2.598483 0.000000 4 C 1.334354 2.408593 1.527752 0.000000 5 H 1.086607 2.283060 3.432506 2.134108 0.000000 6 H 2.134109 3.432509 2.283018 1.086613 2.528337 7 C 2.504637 1.589969 2.583742 2.898801 3.236132 8 H 3.452525 2.195534 3.313054 3.883422 4.181120 9 C 2.898855 2.583842 1.589986 2.504626 3.808997 10 H 3.883516 3.313254 2.195514 3.452490 4.844796 11 H 3.361404 3.690795 1.093380 2.217610 4.308529 12 H 2.217598 1.093393 3.690810 3.361379 2.544083 13 C 2.922894 2.532780 1.543314 2.544023 3.992166 14 H 3.898224 3.274712 2.158718 3.475939 4.979964 15 H 3.390271 3.294836 2.192526 2.896137 4.374579 16 C 2.543956 1.543314 2.532844 2.922803 3.465874 17 H 3.475958 2.158767 3.275029 3.898306 4.347348 18 H 2.895753 2.192488 3.294633 3.389795 3.639808 19 C 3.400565 3.465795 3.465862 3.400612 3.726270 20 H 3.271339 3.773540 3.773655 3.271430 3.325454 21 O 2.983221 2.542494 3.522663 3.457225 3.324058 22 O 3.457105 3.522619 2.542497 2.983118 4.102732 23 H 4.493301 4.450699 4.450736 4.493332 4.750973 6 7 8 9 10 6 H 0.000000 7 C 3.808988 0.000000 8 H 4.844745 1.100447 0.000000 9 C 3.236100 1.596298 2.234494 0.000000 10 H 4.181018 2.234565 2.369330 1.100433 0.000000 11 H 2.544074 3.506475 4.175627 2.159123 2.470999 12 H 4.308526 2.159231 2.471227 3.506627 4.175915 13 C 3.465944 2.941230 3.273529 2.484707 2.653258 14 H 4.347375 3.276132 3.317002 2.647392 2.339888 15 H 3.640189 3.971800 4.341353 3.472755 3.651508 16 C 3.992059 2.484793 2.653335 2.941534 3.274024 17 H 4.980045 2.647808 2.340329 3.276849 3.318024 18 H 4.374022 3.472821 3.651742 3.971945 4.341775 19 C 3.726394 2.332482 3.113138 2.332477 3.113106 20 H 3.325665 3.044132 3.975818 3.044149 3.975801 21 O 4.102937 1.413050 2.068014 2.376684 3.114008 22 O 3.323953 2.376677 3.114015 1.413014 2.067976 23 H 4.751074 3.159607 3.695588 3.159568 3.695504 11 12 13 14 15 11 H 0.000000 12 H 4.782224 0.000000 13 C 2.201950 3.503024 0.000000 14 H 2.500619 4.172862 1.099840 0.000000 15 H 2.557362 4.203813 1.100494 1.759752 0.000000 16 C 3.503088 2.201921 1.552182 2.198252 2.196327 17 H 4.173191 2.500543 2.198241 2.333903 2.920324 18 H 4.203612 2.557390 2.196357 2.920604 2.327584 19 C 3.959895 3.959845 4.599971 4.947573 5.518123 20 H 4.232507 4.232356 5.034815 5.561600 5.819451 21 O 4.318272 2.776151 4.236336 4.612005 5.219000 22 O 2.776107 4.318275 3.794192 3.991572 4.681087 23 H 4.832484 4.832488 5.560954 5.776076 6.518503 16 17 18 19 20 16 C 0.000000 17 H 1.099839 0.000000 18 H 1.100492 1.759767 0.000000 19 C 4.600069 4.948039 5.518032 0.000000 20 H 5.034834 5.561929 5.819199 1.110924 0.000000 21 O 3.794283 3.991929 4.681115 1.414062 2.097271 22 O 4.236505 4.612634 5.218944 1.414076 2.097256 23 H 5.561090 5.776619 6.518486 1.109307 1.760314 21 22 23 21 O 0.000000 22 O 2.287763 0.000000 23 H 2.077085 2.077093 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.627655 -0.667207 1.523738 2 6 0 0.791445 -1.299229 0.142498 3 6 0 0.791428 1.299254 0.142574 4 6 0 0.627671 0.667148 1.523751 5 1 0 0.307942 -1.264204 2.373498 6 1 0 0.308012 1.264133 2.373548 7 6 0 -0.430659 -0.798074 -0.742548 8 1 0 -0.292114 -1.184468 -1.763571 9 6 0 -0.430761 0.798224 -0.742456 10 1 0 -0.292322 1.184862 -1.763386 11 1 0 0.734634 2.391117 0.132965 12 1 0 0.734728 -2.391107 0.132895 13 6 0 2.048760 0.776102 -0.583543 14 1 0 2.042570 1.166844 -1.611614 15 1 0 2.964812 1.163940 -0.112885 16 6 0 2.048932 -0.776079 -0.583353 17 1 0 2.043194 -1.167059 -1.611335 18 1 0 2.964860 -1.163644 -0.112236 19 6 0 -2.421497 -0.000099 0.174114 20 1 0 -2.565345 -0.000210 1.275686 21 8 0 -1.713808 -1.143905 -0.262298 22 8 0 -1.713855 1.143858 -0.262025 23 1 0 -3.447505 -0.000069 -0.247632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0180328 1.1361966 1.0397425 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.2137505342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.48D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.000039 -0.012287 -0.000017 Ang= -1.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000040 0.012591 0.000018 Ang= 1.44 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.593593089 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0097 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 0.005183782 0.009857018 -0.011132127 2 6 0.019890563 -0.003300994 -0.001049102 3 6 0.019904919 0.003300583 -0.001068698 4 6 0.005178388 -0.009860965 -0.011118211 5 1 -0.005710500 0.000546262 0.001058346 6 1 -0.005709145 -0.000542147 0.001055346 7 6 -0.012879840 -0.024135959 0.003036482 8 1 0.003667245 0.001673012 0.002158752 9 6 -0.012898935 0.024155687 0.003074066 10 1 0.003664934 -0.001667357 0.002147844 11 1 -0.004829633 -0.000453569 0.005151551 12 1 -0.004815139 0.000442697 0.005142924 13 6 -0.004933654 -0.003267794 -0.000322977 14 1 -0.001001078 0.001063167 0.001592539 15 1 0.004814642 0.000745684 -0.000071171 16 6 -0.004910299 0.003259215 -0.000326273 17 1 -0.000998494 -0.001062448 0.001592544 18 1 0.004813303 -0.000748862 -0.000074074 19 6 0.004045965 -0.000006045 0.002443896 20 1 -0.009103142 0.000002811 -0.004052675 21 8 0.002069817 0.005818389 0.002834576 22 8 0.002086690 -0.005820743 0.002839735 23 1 -0.007530388 0.000002362 -0.004913294 ------------------------------------------------------------------- Cartesian Forces: Max 0.024155687 RMS 0.007081177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011577383 RMS 0.003151997 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 12 ITU= 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01113 0.01286 0.02150 0.02198 Eigenvalues --- 0.02334 0.02417 0.02570 0.03319 0.03969 Eigenvalues --- 0.04310 0.04494 0.04905 0.05186 0.05268 Eigenvalues --- 0.05655 0.05700 0.06177 0.06848 0.06931 Eigenvalues --- 0.06991 0.07158 0.07869 0.07965 0.07996 Eigenvalues --- 0.08529 0.08601 0.09158 0.10531 0.11102 Eigenvalues --- 0.11832 0.12023 0.12270 0.12486 0.15068 Eigenvalues --- 0.15456 0.17432 0.17850 0.19316 0.23929 Eigenvalues --- 0.25754 0.27989 0.28517 0.31154 0.32464 Eigenvalues --- 0.32745 0.33061 0.33151 0.33966 0.34767 Eigenvalues --- 0.34902 0.34985 0.35250 0.35277 0.35495 Eigenvalues --- 0.36603 0.36824 0.37078 0.40624 0.41362 Eigenvalues --- 0.41521 0.44822 0.69964 RFO step: Lambda=-5.01772174D-03 EMin= 5.94773403D-03 Quartic linear search produced a step of -0.00031. Iteration 1 RMS(Cart)= 0.02161542 RMS(Int)= 0.00050083 Iteration 2 RMS(Cart)= 0.00049138 RMS(Int)= 0.00020147 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00020147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88708 -0.01148 0.00000 0.00124 0.00127 2.88835 R2 2.52156 0.00483 -0.00001 -0.00832 -0.00825 2.51332 R3 2.05339 -0.00047 0.00000 -0.00088 -0.00088 2.05251 R4 3.00461 -0.01158 -0.00002 -0.03534 -0.03533 2.96928 R5 2.06621 0.00015 0.00000 0.00107 0.00107 2.06729 R6 2.91644 -0.00036 0.00000 0.00203 0.00196 2.91840 R7 2.88703 -0.01147 0.00000 0.00124 0.00127 2.88831 R8 3.00464 -0.01157 -0.00002 -0.03507 -0.03505 2.96958 R9 2.06619 0.00016 0.00000 0.00109 0.00109 2.06728 R10 2.91644 -0.00036 0.00000 0.00203 0.00196 2.91840 R11 2.05340 -0.00047 0.00000 -0.00089 -0.00089 2.05251 R12 2.07954 -0.00182 0.00000 -0.00065 -0.00065 2.07889 R13 3.01657 -0.01153 0.00000 -0.00169 -0.00162 3.01494 R14 2.67028 -0.00244 0.00000 -0.01262 -0.01263 2.65765 R15 2.07952 -0.00181 0.00000 -0.00063 -0.00063 2.07889 R16 2.67021 -0.00242 0.00001 -0.01258 -0.01259 2.65762 R17 2.07840 -0.00189 0.00000 -0.00373 -0.00373 2.07467 R18 2.07963 -0.00434 0.00000 -0.01102 -0.01101 2.06862 R19 2.93320 -0.00053 0.00000 0.00907 0.00886 2.94206 R20 2.07839 -0.00189 0.00000 -0.00373 -0.00373 2.07467 R21 2.07963 -0.00434 0.00000 -0.01102 -0.01102 2.06861 R22 2.09934 -0.00505 0.00000 -0.00636 -0.00636 2.09299 R23 2.67219 -0.00449 0.00001 -0.01282 -0.01276 2.65943 R24 2.67222 -0.00449 0.00001 -0.01282 -0.01276 2.65946 R25 2.09629 -0.00523 0.00000 -0.00733 -0.00733 2.08896 A1 1.99731 -0.00023 0.00000 0.00242 0.00233 1.99963 A2 2.10747 0.00055 0.00000 0.00217 0.00174 2.10921 A3 2.15245 0.00014 0.00000 0.00539 0.00491 2.15736 A4 1.86550 -0.00116 0.00000 0.01263 0.01258 1.87808 A5 1.99928 -0.00139 0.00000 -0.03094 -0.03163 1.96765 A6 1.95232 -0.00042 0.00001 -0.01839 -0.01848 1.93383 A7 1.84419 0.00428 -0.00001 0.04679 0.04702 1.89121 A8 1.83137 0.00067 -0.00001 0.00032 0.00039 1.83176 A9 1.95697 -0.00144 0.00000 -0.00191 -0.00292 1.95404 A10 1.86549 -0.00117 -0.00001 0.01259 0.01255 1.87804 A11 1.99935 -0.00139 0.00000 -0.03099 -0.03168 1.96767 A12 1.95242 -0.00041 0.00001 -0.01841 -0.01850 1.93392 A13 1.84404 0.00430 -0.00001 0.04695 0.04718 1.89122 A14 1.83126 0.00067 -0.00001 0.00032 0.00039 1.83165 A15 1.95702 -0.00145 0.00000 -0.00194 -0.00296 1.95406 A16 1.99736 -0.00023 0.00000 0.00237 0.00228 1.99964 A17 2.15245 0.00014 0.00000 0.00539 0.00492 2.15736 A18 2.10743 0.00055 0.00000 0.00218 0.00175 2.10919 A19 1.88496 0.00163 -0.00001 0.01366 0.01365 1.89861 A20 1.89148 0.00227 0.00000 0.00510 0.00509 1.89656 A21 2.01711 -0.00575 0.00000 -0.00203 -0.00204 2.01507 A22 1.92963 -0.00027 0.00000 -0.02747 -0.02743 1.90221 A23 1.92168 -0.00073 0.00001 0.00312 0.00307 1.92475 A24 1.81797 0.00299 0.00000 0.00503 0.00500 1.82297 A25 1.89136 0.00228 0.00000 0.00513 0.00511 1.89647 A26 1.88493 0.00163 -0.00001 0.01373 0.01372 1.89865 A27 2.01714 -0.00575 0.00000 -0.00203 -0.00204 2.01510 A28 1.92974 -0.00027 0.00000 -0.02756 -0.02752 1.90223 A29 1.81799 0.00298 0.00000 0.00501 0.00498 1.82297 A30 1.92169 -0.00073 0.00001 0.00311 0.00307 1.92475 A31 1.89102 0.00158 0.00000 0.00910 0.00910 1.90012 A32 1.93635 -0.00163 0.00000 -0.01886 -0.01887 1.91748 A33 1.91666 -0.00093 0.00000 -0.00097 -0.00099 1.91567 A34 1.85381 0.00003 0.00000 0.00686 0.00690 1.86071 A35 1.93412 -0.00064 0.00000 0.00275 0.00276 1.93688 A36 1.93080 0.00162 0.00000 0.00142 0.00127 1.93207 A37 1.91659 -0.00092 0.00000 -0.00091 -0.00093 1.91566 A38 1.89108 0.00157 0.00000 0.00910 0.00910 1.90019 A39 1.93631 -0.00163 0.00000 -0.01888 -0.01889 1.91741 A40 1.93411 -0.00064 0.00000 0.00279 0.00279 1.93690 A41 1.93084 0.00161 0.00000 0.00135 0.00120 1.93205 A42 1.85384 0.00003 0.00000 0.00685 0.00689 1.86073 A43 1.95061 -0.00373 0.00000 -0.01455 -0.01446 1.93614 A44 1.95057 -0.00372 0.00000 -0.01455 -0.01446 1.93611 A45 1.83095 0.00802 0.00000 0.02494 0.02492 1.85587 A46 1.88466 0.00636 0.00000 0.02475 0.02487 1.90952 A47 1.92364 -0.00363 0.00000 -0.01092 -0.01091 1.91274 A48 1.92364 -0.00363 0.00000 -0.01091 -0.01090 1.91274 A49 1.94055 -0.00623 -0.00001 -0.01825 -0.01829 1.92226 A50 1.94056 -0.00623 -0.00001 -0.01825 -0.01829 1.92227 D1 -1.04752 0.00190 0.00000 0.01664 0.01676 -1.03076 D2 -3.08381 -0.00184 0.00001 -0.03205 -0.03130 -3.11511 D3 0.94779 0.00181 -0.00001 0.01485 0.01482 0.96261 D4 1.85911 0.00395 -0.00001 0.06173 0.06163 1.92074 D5 -0.17718 0.00021 0.00000 0.01304 0.01358 -0.16360 D6 -2.42877 0.00386 -0.00002 0.05995 0.05970 -2.36907 D7 0.00003 0.00000 0.00000 0.00005 0.00005 0.00008 D8 2.89983 0.00217 0.00000 0.04585 0.04572 2.94556 D9 -2.89975 -0.00217 0.00000 -0.04586 -0.04574 -2.94549 D10 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D11 3.07166 0.00153 0.00000 -0.03566 -0.03579 3.03588 D12 0.98071 -0.00036 0.00000 -0.01348 -0.01359 0.96711 D13 -1.05098 -0.00222 0.00000 -0.02217 -0.02224 -1.07322 D14 -1.07494 0.00160 0.00000 -0.04007 -0.03995 -1.11488 D15 3.11729 -0.00029 0.00000 -0.01788 -0.01775 3.09954 D16 1.08561 -0.00215 0.00000 -0.02657 -0.02640 1.05921 D17 0.99606 0.00223 -0.00001 -0.02070 -0.02069 0.97537 D18 -1.09489 0.00034 0.00000 0.00149 0.00150 -1.09339 D19 -3.12657 -0.00152 -0.00001 -0.00720 -0.00715 -3.13372 D20 -0.90435 -0.00136 0.00001 -0.01173 -0.01167 -0.91601 D21 -3.01904 -0.00100 0.00001 -0.02024 -0.02023 -3.03927 D22 1.23552 -0.00106 0.00001 -0.02333 -0.02325 1.21227 D23 1.11190 -0.00256 0.00000 -0.00557 -0.00558 1.10632 D24 -1.00280 -0.00219 0.00000 -0.01408 -0.01414 -1.01694 D25 -3.03142 -0.00225 0.00000 -0.01717 -0.01716 -3.04858 D26 3.10521 0.00219 -0.00001 0.04889 0.04896 -3.12902 D27 0.99051 0.00255 -0.00001 0.04038 0.04040 1.03091 D28 -1.03811 0.00250 -0.00001 0.03728 0.03738 -1.00073 D29 1.04756 -0.00190 0.00000 -0.01681 -0.01693 1.03063 D30 -1.85909 -0.00395 0.00001 -0.06180 -0.06170 -1.92080 D31 3.08370 0.00185 -0.00001 0.03203 0.03128 3.11498 D32 0.17705 -0.00020 0.00000 -0.01296 -0.01350 0.16355 D33 -0.94767 -0.00182 0.00001 -0.01500 -0.01496 -0.96264 D34 2.42886 -0.00387 0.00002 -0.05999 -0.05974 2.36913 D35 -0.98086 0.00036 0.00000 0.01352 0.01363 -0.96723 D36 -3.07186 -0.00153 0.00000 0.03575 0.03587 -3.03598 D37 1.05078 0.00222 0.00000 0.02220 0.02228 1.07306 D38 -3.11743 0.00029 0.00000 0.01791 0.01778 -3.09966 D39 1.07475 -0.00160 0.00000 0.04014 0.04002 1.11477 D40 -1.08579 0.00216 0.00000 0.02660 0.02642 -1.05937 D41 1.09481 -0.00034 0.00000 -0.00149 -0.00151 1.09330 D42 -0.99619 -0.00223 0.00001 0.02074 0.02074 -0.97546 D43 3.12645 0.00153 0.00001 0.00720 0.00714 3.13359 D44 3.01855 0.00100 -0.00001 0.02034 0.02033 3.03887 D45 -1.23606 0.00106 -0.00001 0.02346 0.02337 -1.21269 D46 0.90383 0.00137 -0.00001 0.01190 0.01184 0.91568 D47 1.00232 0.00220 0.00000 0.01423 0.01429 1.01661 D48 3.03090 0.00225 0.00000 0.01735 0.01734 3.04823 D49 -1.11239 0.00257 0.00000 0.00579 0.00580 -1.10659 D50 -0.99078 -0.00256 0.00001 -0.04040 -0.04042 -1.03120 D51 1.03779 -0.00250 0.00001 -0.03728 -0.03737 1.00042 D52 -3.10550 -0.00219 0.00001 -0.04883 -0.04890 3.12879 D53 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D54 2.06281 0.00320 -0.00001 0.00384 0.00378 2.06659 D55 -2.15652 0.00388 0.00000 -0.00314 -0.00316 -2.15968 D56 -2.06266 -0.00320 0.00001 -0.00380 -0.00374 -2.06640 D57 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D58 2.06391 0.00068 0.00001 -0.00693 -0.00689 2.05702 D59 2.15674 -0.00388 0.00000 0.00311 0.00314 2.15987 D60 -2.06374 -0.00069 -0.00001 0.00697 0.00693 -2.05681 D61 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D62 1.95064 0.00173 0.00000 0.00557 0.00560 1.95624 D63 -2.19136 -0.00094 -0.00001 0.02478 0.02484 -2.16652 D64 -0.12212 0.00004 0.00000 -0.00307 -0.00300 -0.12512 D65 -1.95072 -0.00174 0.00000 -0.00557 -0.00560 -1.95632 D66 0.12192 -0.00004 0.00000 0.00309 0.00303 0.12494 D67 2.19130 0.00094 0.00001 -0.02488 -0.02493 2.16636 D68 0.00033 0.00000 0.00000 -0.00008 -0.00009 0.00024 D69 2.08895 0.00096 0.00000 0.01239 0.01242 2.10137 D70 -2.14277 0.00161 0.00000 0.02345 0.02349 -2.11928 D71 -2.08826 -0.00096 0.00000 -0.01250 -0.01253 -2.10080 D72 0.00036 0.00000 0.00000 -0.00003 -0.00003 0.00033 D73 2.05182 0.00065 0.00000 0.01103 0.01104 2.06287 D74 2.14351 -0.00161 0.00000 -0.02359 -0.02363 2.11988 D75 -2.05106 -0.00065 0.00000 -0.01111 -0.01112 -2.06218 D76 0.00041 0.00000 0.00000 -0.00006 -0.00006 0.00035 D77 -1.95008 0.00339 0.00000 0.01904 0.01909 -1.93099 D78 0.20216 0.00067 0.00000 0.00837 0.00844 0.21059 D79 2.30431 -0.00198 0.00000 0.00389 0.00387 2.30818 D80 1.95019 -0.00339 0.00000 -0.01906 -0.01911 1.93109 D81 -0.20207 -0.00068 0.00000 -0.00838 -0.00845 -0.21052 D82 -2.30422 0.00198 0.00000 -0.00389 -0.00388 -2.30810 Item Value Threshold Converged? Maximum Force 0.011577 0.000450 NO RMS Force 0.003152 0.000300 NO Maximum Displacement 0.106718 0.001800 NO RMS Displacement 0.021637 0.001200 NO Predicted change in Energy=-2.669464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667695 0.664648 1.521166 2 6 0 -0.781583 1.300548 0.135953 3 6 0 -0.781970 -1.300536 0.135348 4 6 0 -0.667948 -0.665343 1.520849 5 1 0 -0.419213 1.265575 2.391133 6 1 0 -0.419689 -1.266785 2.390528 7 6 0 0.436819 0.797815 -0.719416 8 1 0 0.316110 1.156013 -1.752541 9 6 0 0.436730 -0.797624 -0.719792 10 1 0 0.316079 -1.155343 -1.753087 11 1 0 -0.752564 -2.393624 0.167588 12 1 0 -0.751886 2.393614 0.168742 13 6 0 -2.031671 -0.778064 -0.606465 14 1 0 -2.026015 -1.170700 -1.631704 15 1 0 -2.937052 -1.165085 -0.128142 16 6 0 -2.031549 0.778804 -0.605923 17 1 0 -2.026169 1.172173 -1.630883 18 1 0 -2.936705 1.165612 -0.127009 19 6 0 2.389451 -0.000226 0.214139 20 1 0 2.491969 -0.000450 1.316945 21 8 0 1.706670 1.148525 -0.227120 22 8 0 1.706469 -1.148712 -0.227531 23 1 0 3.416934 -0.000243 -0.193598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528448 0.000000 3 C 2.407384 2.601084 0.000000 4 C 1.329991 2.407400 1.528425 0.000000 5 H 1.086140 2.284375 3.435853 2.132536 0.000000 6 H 2.132540 3.435880 2.284344 1.086143 2.532360 7 C 2.501579 1.571274 2.572770 2.894845 3.259925 8 H 3.453472 2.189116 3.287025 3.873085 4.209839 9 C 2.894803 2.572724 1.571437 2.501656 3.829789 10 H 3.873100 3.287055 2.189287 3.453558 4.855518 11 H 3.345504 3.694421 1.093959 2.196686 4.294766 12 H 2.196694 1.093961 3.694423 3.345513 2.514392 13 C 2.910096 2.536638 1.544349 2.529409 3.970148 14 H 3.892830 3.283336 2.164943 3.469629 4.969957 15 H 3.349346 3.285596 2.175351 2.849166 4.312119 16 C 2.529355 1.544349 2.536648 2.910004 3.437866 17 H 3.469646 2.164991 3.283578 3.892896 4.332164 18 H 2.848834 2.175295 3.285361 3.348894 3.562134 19 C 3.390651 3.428349 3.428546 3.390806 3.772287 20 H 3.235357 3.715303 3.715518 3.235543 3.351370 21 O 2.988018 2.519193 3.510358 3.461838 3.374660 22 O 3.461628 3.510185 2.519338 2.988032 4.147856 23 H 4.479586 4.407743 4.407921 4.479726 4.795743 6 7 8 9 10 6 H 0.000000 7 C 3.829874 0.000000 8 H 4.855551 1.100102 0.000000 9 C 3.260008 1.595439 2.213101 0.000000 10 H 4.209907 2.213115 2.311356 1.100099 0.000000 11 H 2.514366 3.519473 4.174791 2.179238 2.522762 12 H 4.294788 2.179087 2.522618 3.519417 4.174814 13 C 3.437921 2.930801 3.250572 2.471078 2.639888 14 H 4.332190 3.282206 3.303596 2.652524 2.345288 15 H 3.562466 3.947859 4.313841 3.444921 3.636399 16 C 3.970044 2.471049 2.639795 2.930954 3.250887 17 H 4.970014 2.652777 2.345491 3.282690 3.304298 18 H 4.311603 3.444835 3.636378 3.947879 4.314112 19 C 3.772547 2.306765 3.082768 2.306770 3.082717 20 H 3.351706 3.001272 3.936180 3.001298 3.936161 21 O 4.148157 1.406369 2.064127 2.375493 3.093561 22 O 3.374718 2.375485 3.093625 1.406351 2.064110 23 H 4.795989 3.129611 3.658189 3.129587 3.658082 11 12 13 14 15 11 H 0.000000 12 H 4.787238 0.000000 13 C 2.201205 3.506899 0.000000 14 H 2.520848 4.191581 1.097867 0.000000 15 H 2.523638 4.186577 1.094665 1.758044 0.000000 16 C 3.506910 2.201194 1.556868 2.202913 2.197024 17 H 4.191834 2.520787 2.202927 2.342873 2.924160 18 H 4.186337 2.523666 2.197008 2.924349 2.330698 19 C 3.950036 3.949750 4.563413 4.926813 5.463120 20 H 4.192290 4.191958 4.976696 5.520525 5.737501 21 O 4.330178 2.784143 4.222658 4.613524 5.189098 22 O 2.784379 4.329968 3.775535 3.987935 4.644613 23 H 4.821146 4.820882 5.519308 5.750115 6.460207 16 17 18 19 20 16 C 0.000000 17 H 1.097866 0.000000 18 H 1.094663 1.758054 0.000000 19 C 4.563401 4.927100 5.462920 0.000000 20 H 4.976632 5.520715 5.737177 1.107561 0.000000 21 O 3.775508 3.988131 4.644485 1.407312 2.078696 22 O 4.222710 4.613945 5.188956 1.407323 2.078682 23 H 5.519320 5.750453 6.460060 1.105428 1.771242 21 22 23 21 O 0.000000 22 O 2.297237 0.000000 23 H 2.060533 2.060540 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.647838 -0.664889 1.516184 2 6 0 0.773072 -1.300522 0.131829 3 6 0 0.773270 1.300562 0.131711 4 6 0 0.647994 0.665102 1.516117 5 1 0 0.392311 -1.265997 2.383983 6 1 0 0.392602 1.266363 2.383854 7 6 0 -0.438347 -0.797718 -0.733361 8 1 0 -0.309185 -1.155715 -1.765533 9 6 0 -0.438374 0.797720 -0.733438 10 1 0 -0.309323 1.155641 -1.765647 11 1 0 0.743520 2.393642 0.163914 12 1 0 0.743191 -2.393596 0.164170 13 6 0 2.029021 0.778321 -0.599978 14 1 0 2.031702 1.171148 -1.625156 15 1 0 2.930440 1.165319 -0.114212 16 6 0 2.029011 -0.778548 -0.599727 17 1 0 2.032024 -1.171725 -1.624770 18 1 0 2.930258 -1.165379 -0.113516 19 6 0 -2.398591 0.000004 0.184379 20 1 0 -2.510104 0.000015 1.286312 21 8 0 -1.712146 -1.148614 -0.251508 22 8 0 -1.712114 1.148623 -0.251489 23 1 0 -3.422713 0.000022 -0.231727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0179486 1.1478799 1.0479915 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.2830872750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.16D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000046 -0.004445 0.000022 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.597015472 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0094 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 0.005182165 0.012675755 -0.009981198 2 6 0.012838879 -0.002708672 0.003092536 3 6 0.012877356 0.002718155 0.003053141 4 6 0.005185348 -0.012671791 -0.009984770 5 1 -0.004696703 0.000594741 0.000798691 6 1 -0.004696247 -0.000591086 0.000797424 7 6 -0.013945559 -0.021605497 -0.000854772 8 1 0.002988998 0.003784113 0.002199431 9 6 -0.013980750 0.021597631 -0.000809928 10 1 0.002980479 -0.003787443 0.002199738 11 1 -0.002327845 0.000168580 0.001195090 12 1 -0.002329368 -0.000168139 0.001196970 13 6 -0.003325045 -0.000332968 0.000558127 14 1 -0.000679292 0.000729721 0.000665394 15 1 0.000825818 0.000212005 0.000110559 16 6 -0.003325050 0.000331377 0.000561817 17 1 -0.000676685 -0.000730832 0.000665376 18 1 0.000823525 -0.000210792 0.000107751 19 6 0.013064767 -0.000006157 0.007958341 20 1 -0.005672051 0.000001893 -0.002505039 21 8 0.001611258 0.004818356 0.000944489 22 8 0.001613418 -0.004820296 0.000946643 23 1 -0.004337417 0.000001347 -0.002915812 ------------------------------------------------------------------- Cartesian Forces: Max 0.021605497 RMS 0.006324221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010745511 RMS 0.002317282 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 13 DE= -3.42D-03 DEPred=-2.67D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 3.0000D-01 7.7797D-01 Trust test= 1.28D+00 RLast= 2.59D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01105 0.01294 0.01829 0.02136 Eigenvalues --- 0.02257 0.02553 0.02834 0.03332 0.03941 Eigenvalues --- 0.04154 0.04604 0.04893 0.05182 0.05267 Eigenvalues --- 0.05409 0.05584 0.06221 0.06878 0.06910 Eigenvalues --- 0.06972 0.07156 0.07924 0.07963 0.07968 Eigenvalues --- 0.08652 0.08721 0.09118 0.09775 0.10595 Eigenvalues --- 0.11954 0.12059 0.12326 0.12555 0.15353 Eigenvalues --- 0.15605 0.17405 0.17463 0.19260 0.23262 Eigenvalues --- 0.25355 0.28524 0.30683 0.31840 0.32464 Eigenvalues --- 0.32858 0.33061 0.33810 0.33984 0.34112 Eigenvalues --- 0.34902 0.34981 0.35275 0.35277 0.36462 Eigenvalues --- 0.36643 0.36820 0.36825 0.40577 0.41280 Eigenvalues --- 0.41355 0.45247 0.56866 RFO step: Lambda=-3.29236927D-03 EMin= 5.95825112D-03 Quartic linear search produced a step of 0.54230. Iteration 1 RMS(Cart)= 0.02610016 RMS(Int)= 0.00091766 Iteration 2 RMS(Cart)= 0.00083364 RMS(Int)= 0.00040913 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00040913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88835 -0.01075 0.00069 -0.00732 -0.00650 2.88185 R2 2.51332 0.00737 -0.00447 0.00387 -0.00028 2.51304 R3 2.05251 -0.00011 -0.00048 -0.00017 -0.00065 2.05186 R4 2.96928 -0.00682 -0.01916 0.00013 -0.01903 2.95025 R5 2.06729 -0.00020 0.00058 -0.00094 -0.00035 2.06693 R6 2.91840 0.00170 0.00106 0.00430 0.00526 2.92365 R7 2.88831 -0.01074 0.00069 -0.00729 -0.00647 2.88183 R8 2.96958 -0.00687 -0.01901 -0.00044 -0.01945 2.95014 R9 2.06728 -0.00020 0.00059 -0.00094 -0.00035 2.06694 R10 2.91840 0.00170 0.00106 0.00432 0.00527 2.92367 R11 2.05251 -0.00011 -0.00048 -0.00017 -0.00066 2.05186 R12 2.07889 -0.00116 -0.00035 -0.00197 -0.00232 2.07657 R13 3.01494 -0.01036 -0.00088 -0.01506 -0.01601 2.99893 R14 2.65765 0.00454 -0.00685 0.01151 0.00465 2.66230 R15 2.07889 -0.00116 -0.00034 -0.00197 -0.00231 2.07658 R16 2.65762 0.00455 -0.00683 0.01153 0.00468 2.66230 R17 2.07467 -0.00089 -0.00202 -0.00124 -0.00326 2.07141 R18 2.06862 -0.00071 -0.00597 -0.00017 -0.00614 2.06248 R19 2.94206 -0.00129 0.00480 -0.00642 -0.00193 2.94013 R20 2.07467 -0.00089 -0.00202 -0.00124 -0.00326 2.07140 R21 2.06861 -0.00071 -0.00597 -0.00016 -0.00613 2.06248 R22 2.09299 -0.00302 -0.00345 -0.00612 -0.00957 2.08342 R23 2.65943 0.00201 -0.00692 0.00983 0.00296 2.66240 R24 2.65946 0.00201 -0.00692 0.00982 0.00295 2.66240 R25 2.08896 -0.00296 -0.00398 -0.00656 -0.01054 2.07842 A1 1.99963 -0.00053 0.00126 -0.00076 0.00026 1.99989 A2 2.10921 0.00042 0.00094 0.00431 0.00321 2.11242 A3 2.15736 0.00038 0.00266 0.00812 0.00875 2.16611 A4 1.87808 -0.00133 0.00682 -0.00131 0.00571 1.88379 A5 1.96765 -0.00054 -0.01716 0.00055 -0.01778 1.94987 A6 1.93383 -0.00031 -0.01002 -0.01075 -0.02095 1.91289 A7 1.89121 0.00225 0.02550 0.01304 0.03882 1.93002 A8 1.83176 0.00131 0.00021 0.01318 0.01344 1.84519 A9 1.95404 -0.00117 -0.00159 -0.01258 -0.01561 1.93843 A10 1.87804 -0.00133 0.00680 -0.00124 0.00577 1.88381 A11 1.96767 -0.00054 -0.01718 0.00054 -0.01783 1.94984 A12 1.93392 -0.00031 -0.01003 -0.01077 -0.02098 1.91294 A13 1.89122 0.00224 0.02558 0.01294 0.03881 1.93003 A14 1.83165 0.00132 0.00021 0.01326 0.01351 1.84517 A15 1.95406 -0.00117 -0.00160 -0.01260 -0.01565 1.93841 A16 1.99964 -0.00053 0.00124 -0.00073 0.00027 1.99991 A17 2.15736 0.00038 0.00267 0.00810 0.00874 2.16610 A18 2.10919 0.00042 0.00095 0.00431 0.00322 2.11241 A19 1.89861 0.00039 0.00740 0.00535 0.01264 1.91125 A20 1.89656 0.00184 0.00276 0.00158 0.00427 1.90083 A21 2.01507 -0.00351 -0.00111 -0.01724 -0.01830 1.99677 A22 1.90221 0.00065 -0.01487 0.02199 0.00703 1.90923 A23 1.92475 -0.00069 0.00167 -0.00880 -0.00712 1.91764 A24 1.82297 0.00160 0.00271 -0.00048 0.00219 1.82515 A25 1.89647 0.00185 0.00277 0.00164 0.00434 1.90081 A26 1.89865 0.00038 0.00744 0.00532 0.01264 1.91129 A27 2.01510 -0.00352 -0.00111 -0.01727 -0.01833 1.99676 A28 1.90223 0.00065 -0.01492 0.02201 0.00699 1.90922 A29 1.82297 0.00159 0.00270 -0.00048 0.00219 1.82516 A30 1.92475 -0.00068 0.00166 -0.00880 -0.00712 1.91763 A31 1.90012 0.00099 0.00494 0.00428 0.00925 1.90937 A32 1.91748 -0.00027 -0.01023 -0.00158 -0.01181 1.90568 A33 1.91567 -0.00077 -0.00054 -0.00046 -0.00108 1.91460 A34 1.86071 -0.00011 0.00374 0.00096 0.00475 1.86546 A35 1.93688 -0.00096 0.00149 -0.00353 -0.00208 1.93480 A36 1.93207 0.00114 0.00069 0.00043 0.00106 1.93313 A37 1.91566 -0.00077 -0.00050 -0.00049 -0.00107 1.91459 A38 1.90019 0.00100 0.00494 0.00426 0.00923 1.90941 A39 1.91741 -0.00028 -0.01025 -0.00154 -0.01178 1.90563 A40 1.93690 -0.00096 0.00151 -0.00356 -0.00209 1.93481 A41 1.93205 0.00114 0.00065 0.00047 0.00107 1.93311 A42 1.86073 -0.00011 0.00374 0.00096 0.00474 1.86547 A43 1.93614 -0.00084 -0.00784 0.00004 -0.00781 1.92834 A44 1.93611 -0.00084 -0.00784 0.00005 -0.00780 1.92832 A45 1.85587 0.00480 0.01352 0.02067 0.03419 1.89006 A46 1.90952 -0.00206 0.01349 -0.01810 -0.00469 1.90483 A47 1.91274 -0.00044 -0.00591 -0.00079 -0.00673 1.90601 A48 1.91274 -0.00044 -0.00591 -0.00080 -0.00673 1.90601 A49 1.92226 -0.00060 -0.00992 0.00697 -0.00307 1.91919 A50 1.92227 -0.00060 -0.00992 0.00696 -0.00308 1.91919 D1 -1.03076 0.00105 0.00909 0.00075 0.00992 -1.02084 D2 -3.11511 -0.00053 -0.01697 -0.01487 -0.03119 3.13689 D3 0.96261 0.00170 0.00804 0.01011 0.01811 0.98072 D4 1.92074 0.00258 0.03342 0.06618 0.09946 2.02020 D5 -0.16360 0.00100 0.00736 0.05055 0.05835 -0.10526 D6 -2.36907 0.00323 0.03238 0.07553 0.10764 -2.26143 D7 0.00008 0.00000 0.00003 -0.00004 -0.00002 0.00006 D8 2.94556 0.00157 0.02480 0.06701 0.09197 3.03753 D9 -2.94549 -0.00157 -0.02480 -0.06700 -0.09196 -3.03745 D10 -0.00001 0.00000 -0.00003 0.00005 0.00002 0.00001 D11 3.03588 0.00240 -0.01941 0.03105 0.01167 3.04755 D12 0.96711 0.00034 -0.00737 0.00071 -0.00668 0.96043 D13 -1.07322 -0.00080 -0.01206 0.01090 -0.00114 -1.07436 D14 -1.11488 0.00227 -0.02166 0.03855 0.01692 -1.09796 D15 3.09954 0.00022 -0.00963 0.00821 -0.00142 3.09811 D16 1.05921 -0.00093 -0.01432 0.01840 0.00411 1.06332 D17 0.97537 0.00273 -0.01122 0.03742 0.02631 1.00169 D18 -1.09339 0.00067 0.00081 0.00708 0.00797 -1.08542 D19 -3.13372 -0.00047 -0.00388 0.01727 0.01351 -3.12022 D20 -0.91601 -0.00150 -0.00633 -0.00936 -0.01566 -0.93167 D21 -3.03927 -0.00048 -0.01097 -0.00736 -0.01827 -3.05754 D22 1.21227 -0.00076 -0.01261 -0.01009 -0.02257 1.18970 D23 1.10632 -0.00249 -0.00302 -0.00880 -0.01182 1.09450 D24 -1.01694 -0.00146 -0.00767 -0.00680 -0.01444 -1.03137 D25 -3.04858 -0.00174 -0.00931 -0.00953 -0.01874 -3.06732 D26 -3.12902 0.00037 0.02655 0.00814 0.03447 -3.09455 D27 1.03091 0.00140 0.02191 0.01014 0.03186 1.06277 D28 -1.00073 0.00111 0.02027 0.00741 0.02756 -0.97318 D29 1.03063 -0.00105 -0.00918 -0.00054 -0.00981 1.02082 D30 -1.92080 -0.00257 -0.03346 -0.06606 -0.09937 -2.02017 D31 3.11498 0.00053 0.01696 0.01501 0.03131 -3.13690 D32 0.16355 -0.00099 -0.00732 -0.05051 -0.05826 0.10529 D33 -0.96264 -0.00170 -0.00811 -0.01002 -0.01810 -0.98074 D34 2.36913 -0.00323 -0.03239 -0.07554 -0.10767 2.26146 D35 -0.96723 -0.00034 0.00739 -0.00073 0.00668 -0.96055 D36 -3.03598 -0.00240 0.01945 -0.03110 -0.01167 -3.04766 D37 1.07306 0.00080 0.01208 -0.01089 0.00117 1.07423 D38 -3.09966 -0.00021 0.00964 -0.00820 0.00145 -3.09821 D39 1.11477 -0.00227 0.02170 -0.03857 -0.01690 1.09787 D40 -1.05937 0.00093 0.01433 -0.01836 -0.00406 -1.06343 D41 1.09330 -0.00067 -0.00082 -0.00705 -0.00794 1.08536 D42 -0.97546 -0.00273 0.01125 -0.03742 -0.02629 -1.00175 D43 3.13359 0.00048 0.00387 -0.01721 -0.01345 3.12014 D44 3.03887 0.00048 0.01102 0.00740 0.01836 3.05723 D45 -1.21269 0.00076 0.01268 0.01012 0.02267 -1.19001 D46 0.91568 0.00150 0.00642 0.00933 0.01573 0.93140 D47 1.01661 0.00146 0.00775 0.00672 0.01444 1.03104 D48 3.04823 0.00174 0.00940 0.00944 0.01875 3.06698 D49 -1.10659 0.00248 0.00315 0.00865 0.01180 -1.09479 D50 -1.03120 -0.00139 -0.02192 -0.01015 -0.03188 -1.06308 D51 1.00042 -0.00111 -0.02027 -0.00743 -0.02757 0.97285 D52 3.12879 -0.00037 -0.02652 -0.00822 -0.03451 3.09427 D53 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D54 2.06659 0.00190 0.00205 0.01987 0.02189 2.08848 D55 -2.15968 0.00225 -0.00171 0.01984 0.01810 -2.14157 D56 -2.06640 -0.00190 -0.00203 -0.01988 -0.02188 -2.08828 D57 0.00010 0.00000 0.00003 -0.00001 0.00002 0.00011 D58 2.05702 0.00035 -0.00374 -0.00004 -0.00377 2.05325 D59 2.15987 -0.00225 0.00170 -0.01984 -0.01812 2.14175 D60 -2.05681 -0.00035 0.00376 0.00003 0.00378 -2.05304 D61 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D62 1.95624 0.00116 0.00304 -0.02185 -0.01884 1.93740 D63 -2.16652 -0.00156 0.01347 -0.03502 -0.02141 -2.18793 D64 -0.12512 -0.00025 -0.00163 -0.01379 -0.01542 -0.14054 D65 -1.95632 -0.00117 -0.00304 0.02179 0.01878 -1.93754 D66 0.12494 0.00025 0.00164 0.01379 0.01544 0.14038 D67 2.16636 0.00156 -0.01352 0.03504 0.02138 2.18774 D68 0.00024 0.00000 -0.00005 -0.00001 -0.00006 0.00018 D69 2.10137 0.00012 0.00674 0.00270 0.00942 2.11078 D70 -2.11928 0.00011 0.01274 0.00193 0.01467 -2.10461 D71 -2.10080 -0.00013 -0.00680 -0.00279 -0.00957 -2.11036 D72 0.00033 0.00000 -0.00001 -0.00008 -0.00009 0.00024 D73 2.06287 -0.00002 0.00599 -0.00084 0.00516 2.06803 D74 2.11988 -0.00011 -0.01281 -0.00202 -0.01483 2.10504 D75 -2.06218 0.00002 -0.00603 0.00069 -0.00536 -2.06754 D76 0.00035 0.00000 -0.00003 -0.00007 -0.00010 0.00025 D77 -1.93099 0.00305 0.01035 0.03298 0.04332 -1.88767 D78 0.21059 0.00003 0.00457 0.02074 0.02535 0.23594 D79 2.30818 -0.00205 0.00210 0.00812 0.01023 2.31841 D80 1.93109 -0.00306 -0.01036 -0.03298 -0.04334 1.88775 D81 -0.21052 -0.00003 -0.00458 -0.02074 -0.02536 -0.23587 D82 -2.30810 0.00205 -0.00210 -0.00812 -0.01024 -2.31834 Item Value Threshold Converged? Maximum Force 0.010746 0.000450 NO RMS Force 0.002317 0.000300 NO Maximum Displacement 0.118016 0.001800 NO RMS Displacement 0.026219 0.001200 NO Predicted change in Energy=-2.281590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641595 0.664598 1.498779 2 6 0 -0.753915 1.299460 0.116759 3 6 0 -0.754179 -1.299365 0.116077 4 6 0 -0.641773 -0.665246 1.498425 5 1 0 -0.475944 1.273221 2.382572 6 1 0 -0.476297 -1.274376 2.381902 7 6 0 0.446570 0.793583 -0.743640 8 1 0 0.338784 1.158656 -1.774477 9 6 0 0.446427 -0.793383 -0.743981 10 1 0 0.338690 -1.157980 -1.774996 11 1 0 -0.754641 -2.391773 0.170733 12 1 0 -0.754095 2.391840 0.171948 13 6 0 -2.026710 -0.777555 -0.592456 14 1 0 -2.059102 -1.167434 -1.616404 15 1 0 -2.908001 -1.164544 -0.077912 16 6 0 -2.026626 0.778294 -0.591908 17 1 0 -2.059216 1.168908 -1.615568 18 1 0 -2.907750 1.165005 -0.076868 19 6 0 2.384409 -0.000273 0.225653 20 1 0 2.429518 -0.000466 1.327229 21 8 0 1.713773 1.147857 -0.240162 22 8 0 1.713515 -1.148107 -0.240531 23 1 0 3.413680 -0.000328 -0.161996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525007 0.000000 3 C 2.404514 2.598825 0.000000 4 C 1.329843 2.404505 1.525001 0.000000 5 H 1.085796 2.282951 3.439856 2.137023 0.000000 6 H 2.137018 3.439851 2.282938 1.085796 2.547597 7 C 2.495832 1.561205 2.561511 2.887823 3.294584 8 H 3.452454 2.188741 3.287952 3.872982 4.237683 9 C 2.887814 2.561579 1.561145 2.495793 3.859657 10 H 3.873028 3.288089 2.188723 3.452445 4.884642 11 H 3.334350 3.691628 1.093775 2.180918 4.289765 12 H 2.180941 1.093774 3.691628 3.334356 2.493098 13 C 2.893374 2.537121 1.547139 2.510468 3.932092 14 H 3.882014 3.285260 2.172952 3.458782 4.945199 15 H 3.311844 3.278612 2.166739 2.805339 4.232208 16 C 2.510420 1.547131 2.537130 2.893288 3.390737 17 H 3.458777 2.172973 3.285436 3.882038 4.301483 18 H 2.805090 2.166696 3.278447 3.311497 3.460381 19 C 3.349567 3.398565 3.398585 3.349614 3.802066 20 H 3.146978 3.645448 3.645539 3.147072 3.343312 21 O 2.967358 2.497972 3.493793 3.443635 3.418964 22 O 3.443492 3.493773 2.497911 2.967238 4.187747 23 H 4.432330 4.374472 4.374456 4.432359 4.819328 6 7 8 9 10 6 H 0.000000 7 C 3.859682 0.000000 8 H 4.884617 1.098873 0.000000 9 C 3.294528 1.586966 2.209969 0.000000 10 H 4.237635 2.209962 2.316636 1.098876 0.000000 11 H 2.493054 3.524979 4.193443 2.198663 2.550192 12 H 4.289780 2.198709 2.550235 3.525029 4.193565 13 C 3.390784 2.934015 3.277445 2.477826 2.671749 14 H 4.301530 3.299348 3.344478 2.679312 2.403049 15 H 3.460626 3.940888 4.337880 3.440000 3.663487 16 C 3.931986 2.477893 2.671761 2.934158 3.277738 17 H 4.945204 2.679569 2.403281 3.299773 3.345112 18 H 4.231795 3.440058 3.663590 3.940917 4.338118 19 C 3.802155 2.307587 3.086781 2.307593 3.086721 20 H 3.343492 2.975079 3.916033 2.975109 3.916018 21 O 4.187940 1.408831 2.060299 2.372427 3.092483 22 O 3.418826 2.372431 3.092577 1.408830 2.060297 23 H 4.819391 3.126075 3.660373 3.126057 3.660258 11 12 13 14 15 11 H 0.000000 12 H 4.783614 0.000000 13 C 2.192332 3.499847 0.000000 14 H 2.528732 4.191620 1.096141 0.000000 15 H 2.490959 4.165287 1.091417 1.757156 0.000000 16 C 3.499842 2.192337 1.555848 2.199205 2.194455 17 H 4.191807 2.528660 2.199212 2.336342 2.920586 18 H 4.165076 2.491036 2.194447 2.920727 2.329549 19 C 3.946634 3.946555 4.553179 4.949770 5.427456 20 H 4.146649 4.146468 4.913962 5.493132 5.640798 21 O 4.334846 2.794227 4.221675 4.635645 5.170525 22 O 2.794215 4.334797 3.774976 4.015724 4.624405 23 H 4.817117 4.817088 5.512461 5.781763 6.428540 16 17 18 19 20 16 C 0.000000 17 H 1.096140 0.000000 18 H 1.091417 1.757164 0.000000 19 C 4.553219 4.950039 5.427369 0.000000 20 H 4.913936 5.493289 5.640588 1.102499 0.000000 21 O 3.775035 4.015923 4.624439 1.408879 2.070665 22 O 4.221746 4.636031 5.170431 1.408882 2.070654 23 H 5.512532 5.782091 6.428508 1.099850 1.785039 21 22 23 21 O 0.000000 22 O 2.295964 0.000000 23 H 2.052833 2.052833 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.637288 -0.664889 1.498870 2 6 0 0.755287 -1.299413 0.117167 3 6 0 0.755273 1.299412 0.117099 4 6 0 0.637323 0.664954 1.498830 5 1 0 0.468116 -1.273739 2.381839 6 1 0 0.468196 1.273858 2.381771 7 6 0 -0.441749 -0.793462 -0.747979 8 1 0 -0.329739 -1.158279 -1.778456 9 6 0 -0.441777 0.793504 -0.747945 10 1 0 -0.329894 1.158356 -1.778428 11 1 0 0.755394 2.391807 0.172014 12 1 0 0.755361 -2.391807 0.172099 13 6 0 2.030727 0.777905 -0.586384 14 1 0 2.067233 1.168030 -1.610101 15 1 0 2.909879 1.164868 -0.068175 16 6 0 2.030808 -0.777943 -0.586203 17 1 0 2.067597 -1.168312 -1.609815 18 1 0 2.909875 -1.164681 -0.067681 19 6 0 -2.383594 -0.000042 0.213625 20 1 0 -2.433175 -0.000114 1.315009 21 8 0 -1.710948 -1.147991 -0.249734 22 8 0 -1.710936 1.147973 -0.249560 23 1 0 -3.411282 -0.000006 -0.178199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0287847 1.1558768 1.0529649 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6345642469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.73D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000931 -0.000015 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.600080707 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0092 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 0.002569189 0.011107577 -0.007005114 2 6 0.006549952 -0.002496402 0.004355379 3 6 0.006527467 0.002477629 0.004362259 4 6 0.002568396 -0.011102958 -0.007005394 5 1 -0.002434922 0.000157586 0.000458164 6 1 -0.002433449 -0.000157248 0.000457461 7 6 -0.010899776 -0.015693550 0.000151208 8 1 0.002019474 0.003432805 0.001571047 9 6 -0.010882407 0.015707898 0.000147976 10 1 0.002015746 -0.003433875 0.001571603 11 1 0.000859794 0.000108027 -0.001212883 12 1 0.000859877 -0.000107702 -0.001212239 13 6 -0.001358943 0.001158945 0.000404379 14 1 -0.000271502 -0.000124590 -0.000182703 15 1 -0.001305300 -0.000425644 0.000308942 16 6 -0.001358485 -0.001158127 0.000402115 17 1 -0.000270517 0.000124351 -0.000182996 18 1 -0.001306421 0.000426000 0.000307484 19 6 0.006644432 -0.000003874 0.004894421 20 1 -0.002456930 0.000000967 -0.000533591 21 8 0.002592112 0.004050992 -0.000324269 22 8 0.002594215 -0.004050222 -0.000324258 23 1 -0.000822002 0.000001417 -0.001408990 ------------------------------------------------------------------- Cartesian Forces: Max 0.015707898 RMS 0.004523796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007735993 RMS 0.001665472 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.07D-03 DEPred=-2.28D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5710D-01 Trust test= 1.34D+00 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01051 0.01296 0.01613 0.02116 Eigenvalues --- 0.02262 0.02545 0.02851 0.03326 0.03916 Eigenvalues --- 0.04677 0.04761 0.04894 0.05199 0.05200 Eigenvalues --- 0.05292 0.05498 0.06287 0.06792 0.06908 Eigenvalues --- 0.07013 0.07116 0.07908 0.07948 0.07990 Eigenvalues --- 0.08713 0.08721 0.09025 0.09582 0.10691 Eigenvalues --- 0.11873 0.11985 0.12304 0.12517 0.15796 Eigenvalues --- 0.15811 0.17266 0.17294 0.19144 0.20579 Eigenvalues --- 0.25282 0.28513 0.29965 0.31368 0.32464 Eigenvalues --- 0.32827 0.33061 0.33477 0.33778 0.34051 Eigenvalues --- 0.34902 0.34999 0.35269 0.35277 0.36203 Eigenvalues --- 0.36606 0.36715 0.36824 0.39510 0.40517 Eigenvalues --- 0.41321 0.45784 0.54610 RFO step: Lambda=-1.48044598D-03 EMin= 5.95858319D-03 Quartic linear search produced a step of 0.76636. Iteration 1 RMS(Cart)= 0.02429708 RMS(Int)= 0.00080725 Iteration 2 RMS(Cart)= 0.00066061 RMS(Int)= 0.00047872 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00047872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88185 -0.00774 -0.00498 -0.01268 -0.01748 2.86436 R2 2.51304 0.00691 -0.00021 0.00974 0.00997 2.52301 R3 2.05186 0.00009 -0.00050 0.00028 -0.00022 2.05164 R4 2.95025 -0.00451 -0.01458 -0.01420 -0.02884 2.92141 R5 2.06693 -0.00017 -0.00027 -0.00035 -0.00062 2.06631 R6 2.92365 0.00213 0.00403 0.00610 0.01005 2.93371 R7 2.88183 -0.00773 -0.00496 -0.01270 -0.01748 2.86436 R8 2.95014 -0.00449 -0.01490 -0.01304 -0.02801 2.92212 R9 2.06694 -0.00017 -0.00027 -0.00034 -0.00061 2.06633 R10 2.92367 0.00212 0.00404 0.00608 0.01004 2.93371 R11 2.05186 0.00009 -0.00050 0.00028 -0.00022 2.05163 R12 2.07657 -0.00053 -0.00178 -0.00174 -0.00352 2.07305 R13 2.99893 -0.00727 -0.01227 -0.02131 -0.03387 2.96506 R14 2.66230 0.00503 0.00357 0.00886 0.01240 2.67471 R15 2.07658 -0.00053 -0.00177 -0.00174 -0.00351 2.07306 R16 2.66230 0.00504 0.00359 0.00888 0.01245 2.67475 R17 2.07141 0.00022 -0.00250 0.00233 -0.00017 2.07124 R18 2.06248 0.00135 -0.00470 0.00534 0.00064 2.06312 R19 2.94013 -0.00075 -0.00148 0.00260 0.00088 2.94101 R20 2.07140 0.00022 -0.00250 0.00233 -0.00017 2.07124 R21 2.06248 0.00135 -0.00470 0.00534 0.00064 2.06312 R22 2.08342 -0.00063 -0.00733 0.00021 -0.00712 2.07630 R23 2.66240 0.00207 0.00227 0.00651 0.00885 2.67125 R24 2.66240 0.00207 0.00226 0.00651 0.00884 2.67124 R25 2.07842 -0.00027 -0.00808 0.00116 -0.00691 2.07150 A1 1.99989 -0.00062 0.00020 -0.00015 -0.00030 1.99959 A2 2.11242 0.00045 0.00246 0.00220 0.00192 2.11433 A3 2.16611 0.00020 0.00670 -0.00103 0.00293 2.16904 A4 1.88379 -0.00065 0.00438 0.00175 0.00640 1.89019 A5 1.94987 0.00009 -0.01363 0.01320 -0.00127 1.94860 A6 1.91289 0.00005 -0.01605 -0.00037 -0.01650 1.89639 A7 1.93002 0.00024 0.02975 -0.02032 0.00952 1.93954 A8 1.84519 0.00065 0.01030 -0.00487 0.00543 1.85062 A9 1.93843 -0.00036 -0.01197 0.00939 -0.00334 1.93508 A10 1.88381 -0.00066 0.00442 0.00156 0.00626 1.89006 A11 1.94984 0.00009 -0.01366 0.01324 -0.00126 1.94857 A12 1.91294 0.00005 -0.01608 -0.00038 -0.01653 1.89640 A13 1.93003 0.00025 0.02974 -0.02012 0.00972 1.93975 A14 1.84517 0.00065 0.01036 -0.00498 0.00539 1.85055 A15 1.93841 -0.00036 -0.01199 0.00943 -0.00334 1.93507 A16 1.99991 -0.00062 0.00021 -0.00023 -0.00037 1.99954 A17 2.16610 0.00020 0.00670 -0.00099 0.00296 2.16906 A18 2.11241 0.00045 0.00247 0.00223 0.00195 2.11436 A19 1.91125 -0.00039 0.00969 -0.01140 -0.00225 1.90900 A20 1.90083 0.00133 0.00327 0.00513 0.00836 1.90919 A21 1.99677 -0.00161 -0.01402 -0.00394 -0.01793 1.97885 A22 1.90923 0.00086 0.00539 0.01838 0.02368 1.93291 A23 1.91764 -0.00090 -0.00545 -0.01157 -0.01721 1.90043 A24 1.82515 0.00092 0.00168 0.00584 0.00745 1.83261 A25 1.90081 0.00133 0.00333 0.00502 0.00830 1.90912 A26 1.91129 -0.00040 0.00969 -0.01133 -0.00218 1.90911 A27 1.99676 -0.00161 -0.01405 -0.00389 -0.01790 1.97886 A28 1.90922 0.00086 0.00536 0.01838 0.02364 1.93286 A29 1.82516 0.00092 0.00168 0.00582 0.00744 1.83259 A30 1.91763 -0.00090 -0.00546 -0.01156 -0.01719 1.90044 A31 1.90937 0.00028 0.00709 -0.00284 0.00431 1.91368 A32 1.90568 0.00038 -0.00905 0.00357 -0.00543 1.90025 A33 1.91460 -0.00063 -0.00082 -0.00157 -0.00255 1.91204 A34 1.86546 -0.00025 0.00364 -0.00286 0.00078 1.86624 A35 1.93480 -0.00065 -0.00160 0.00017 -0.00143 1.93336 A36 1.93313 0.00090 0.00081 0.00352 0.00438 1.93750 A37 1.91459 -0.00063 -0.00082 -0.00152 -0.00250 1.91209 A38 1.90941 0.00028 0.00707 -0.00282 0.00431 1.91372 A39 1.90563 0.00038 -0.00903 0.00354 -0.00544 1.90019 A40 1.93481 -0.00065 -0.00160 0.00021 -0.00140 1.93341 A41 1.93311 0.00090 0.00082 0.00345 0.00431 1.93743 A42 1.86547 -0.00025 0.00363 -0.00288 0.00076 1.86624 A43 1.92834 -0.00007 -0.00598 -0.00205 -0.00808 1.92026 A44 1.92832 -0.00007 -0.00597 -0.00204 -0.00806 1.92026 A45 1.89006 0.00197 0.02620 0.00573 0.03196 1.92202 A46 1.90483 -0.00217 -0.00359 0.00167 -0.00227 1.90256 A47 1.90601 0.00019 -0.00516 -0.00167 -0.00683 1.89918 A48 1.90601 0.00019 -0.00516 -0.00165 -0.00681 1.89920 A49 1.91919 0.00012 -0.00235 -0.00959 -0.01239 1.90680 A50 1.91919 0.00012 -0.00236 -0.00959 -0.01239 1.90680 D1 -1.02084 0.00081 0.00760 0.00743 0.01508 -1.00575 D2 3.13689 0.00089 -0.02390 0.02330 -0.00034 3.13656 D3 0.98072 0.00125 0.01388 0.00243 0.01632 0.99704 D4 2.02020 0.00114 0.07622 0.01815 0.09427 2.11447 D5 -0.10526 0.00123 0.04471 0.03402 0.07885 -0.02641 D6 -2.26143 0.00159 0.08249 0.01315 0.09550 -2.16592 D7 0.00006 0.00000 -0.00001 0.00002 0.00000 0.00006 D8 3.03753 0.00036 0.07048 0.01117 0.08182 3.11935 D9 -3.03745 -0.00037 -0.07048 -0.01129 -0.08194 -3.11939 D10 0.00001 0.00000 0.00002 -0.00014 -0.00012 -0.00011 D11 3.04755 0.00195 0.00894 0.01464 0.02366 3.07121 D12 0.96043 0.00035 -0.00512 -0.00402 -0.00909 0.95135 D13 -1.07436 -0.00073 -0.00087 -0.01243 -0.01307 -1.08743 D14 -1.09796 0.00178 0.01297 0.01944 0.03236 -1.06561 D15 3.09811 0.00018 -0.00109 0.00078 -0.00039 3.09772 D16 1.06332 -0.00090 0.00315 -0.00763 -0.00437 1.05895 D17 1.00169 0.00188 0.02017 0.01671 0.03690 1.03859 D18 -1.08542 0.00028 0.00611 -0.00196 0.00416 -1.08127 D19 -3.12022 -0.00080 0.01035 -0.01037 0.00017 -3.12004 D20 -0.93167 -0.00121 -0.01200 -0.00149 -0.01353 -0.94520 D21 -3.05754 -0.00018 -0.01400 0.00102 -0.01296 -3.07050 D22 1.18970 -0.00025 -0.01730 0.00406 -0.01321 1.17650 D23 1.09450 -0.00160 -0.00906 -0.00224 -0.01126 1.08324 D24 -1.03137 -0.00057 -0.01106 0.00028 -0.01069 -1.04206 D25 -3.06732 -0.00064 -0.01436 0.00331 -0.01093 -3.07825 D26 -3.09455 -0.00110 0.02642 -0.02450 0.00168 -3.09287 D27 1.06277 -0.00008 0.02441 -0.02199 0.00225 1.06502 D28 -0.97318 -0.00015 0.02112 -0.01895 0.00200 -0.97117 D29 1.02082 -0.00081 -0.00751 -0.00777 -0.01533 1.00549 D30 -2.02017 -0.00115 -0.07616 -0.01834 -0.09439 -2.11456 D31 -3.13690 -0.00089 0.02399 -0.02348 0.00025 -3.13666 D32 0.10529 -0.00123 -0.04465 -0.03405 -0.07882 0.02647 D33 -0.98074 -0.00125 -0.01387 -0.00253 -0.01642 -0.99716 D34 2.26146 -0.00159 -0.08251 -0.01310 -0.09548 2.16597 D35 -0.96055 -0.00035 0.00512 0.00408 0.00915 -0.95140 D36 -3.04766 -0.00195 -0.00895 -0.01455 -0.02357 -3.07122 D37 1.07423 0.00073 0.00089 0.01243 0.01308 1.08731 D38 -3.09821 -0.00018 0.00111 -0.00078 0.00041 -3.09780 D39 1.09787 -0.00178 -0.01295 -0.01940 -0.03230 1.06557 D40 -1.06343 0.00090 -0.00311 0.00757 0.00435 -1.05908 D41 1.08536 -0.00028 -0.00608 0.00187 -0.00423 1.08114 D42 -1.00175 -0.00188 -0.02015 -0.01676 -0.03694 -1.03868 D43 3.12014 0.00080 -0.01031 0.01021 -0.00029 3.11985 D44 3.05723 0.00018 0.01407 -0.00089 0.01316 3.07040 D45 -1.19001 0.00025 0.01738 -0.00391 0.01344 -1.17658 D46 0.93140 0.00121 0.01205 0.00172 0.01381 0.94521 D47 1.03104 0.00058 0.01106 0.00013 0.01109 1.04214 D48 3.06698 0.00065 0.01437 -0.00289 0.01137 3.07835 D49 -1.09479 0.00160 0.00904 0.00274 0.01174 -1.08305 D50 -1.06308 0.00008 -0.02443 0.02220 -0.00206 -1.06514 D51 0.97285 0.00015 -0.02113 0.01918 -0.00179 0.97107 D52 3.09427 0.00111 -0.02645 0.02480 -0.00141 3.09286 D53 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D54 2.08848 0.00082 0.01677 0.00016 0.01700 2.10548 D55 -2.14157 0.00068 0.01387 -0.00139 0.01249 -2.12909 D56 -2.08828 -0.00082 -0.01677 -0.00016 -0.01699 -2.10528 D57 0.00011 0.00000 0.00001 0.00001 0.00002 0.00013 D58 2.05325 -0.00015 -0.00289 -0.00155 -0.00450 2.04875 D59 2.14175 -0.00067 -0.01389 0.00141 -0.01249 2.12926 D60 -2.05304 0.00015 0.00289 0.00157 0.00452 -2.04851 D61 0.00010 0.00000 -0.00001 0.00001 0.00001 0.00011 D62 1.93740 0.00105 -0.01444 -0.00484 -0.01947 1.91794 D63 -2.18793 -0.00137 -0.01641 -0.03189 -0.04799 -2.23591 D64 -0.14054 -0.00031 -0.01182 -0.01284 -0.02472 -0.16526 D65 -1.93754 -0.00105 0.01439 0.00494 0.01952 -1.91802 D66 0.14038 0.00031 0.01183 0.01282 0.02471 0.16509 D67 2.18774 0.00137 0.01638 0.03186 0.04794 2.23568 D68 0.00018 0.00000 -0.00005 -0.00011 -0.00016 0.00002 D69 2.11078 -0.00049 0.00722 -0.00450 0.00268 2.11346 D70 -2.10461 -0.00064 0.01124 -0.00574 0.00550 -2.09912 D71 -2.11036 0.00049 -0.00733 0.00436 -0.00294 -2.11330 D72 0.00024 0.00000 -0.00007 -0.00003 -0.00010 0.00013 D73 2.06803 -0.00015 0.00396 -0.00127 0.00271 2.07074 D74 2.10504 0.00064 -0.01137 0.00557 -0.00580 2.09925 D75 -2.06754 0.00015 -0.00411 0.00118 -0.00296 -2.07050 D76 0.00025 0.00000 -0.00008 -0.00006 -0.00014 0.00011 D77 -1.88767 0.00163 0.03320 0.02449 0.05765 -1.83002 D78 0.23594 0.00010 0.01943 0.02174 0.04115 0.27710 D79 2.31841 -0.00086 0.00784 0.01973 0.02759 2.34600 D80 1.88775 -0.00163 -0.03321 -0.02449 -0.05766 1.83009 D81 -0.23587 -0.00010 -0.01943 -0.02173 -0.04115 -0.27702 D82 -2.31834 0.00086 -0.00785 -0.01971 -0.02757 -2.34591 Item Value Threshold Converged? Maximum Force 0.007736 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.142435 0.001800 NO RMS Displacement 0.024438 0.001200 NO Predicted change in Energy=-1.487736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615593 0.667147 1.478341 2 6 0 -0.726720 1.297687 0.104448 3 6 0 -0.727211 -1.297796 0.103847 4 6 0 -0.615889 -0.667973 1.478052 5 1 0 -0.523272 1.278379 2.370849 6 1 0 -0.523743 -1.279653 2.370270 7 6 0 0.446730 0.784677 -0.761445 8 1 0 0.343238 1.173597 -1.781965 9 6 0 0.446664 -0.784367 -0.761899 10 1 0 0.343268 -1.172641 -1.782683 11 1 0 -0.727962 -2.389832 0.159536 12 1 0 -0.727082 2.389688 0.160651 13 6 0 -2.021701 -0.777830 -0.577357 14 1 0 -2.081254 -1.166305 -1.600524 15 1 0 -2.886401 -1.169237 -0.037893 16 6 0 -2.021402 0.778484 -0.576970 17 1 0 -2.080941 1.167536 -1.599918 18 1 0 -2.885918 1.169880 -0.037202 19 6 0 2.372606 -0.000187 0.236477 20 1 0 2.354144 -0.000435 1.335054 21 8 0 1.718007 1.150825 -0.258326 22 8 0 1.717885 -1.150901 -0.258847 23 1 0 3.408068 -0.000149 -0.123320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515755 0.000000 3 C 2.400561 2.595484 0.000000 4 C 1.335120 2.400603 1.515753 0.000000 5 H 1.085679 2.275597 3.437669 2.143351 0.000000 6 H 2.143363 3.437708 2.275610 1.085678 2.558033 7 C 2.481730 1.545941 2.542354 2.873099 3.316009 8 H 3.435905 2.172270 3.287846 3.865101 4.243546 9 C 2.872970 2.542112 1.546321 2.481923 3.874249 10 H 3.865037 3.287652 2.172691 3.436141 4.900023 11 H 3.331215 3.687931 1.093455 2.171599 4.288074 12 H 2.171609 1.093446 3.687922 3.331247 2.482242 13 C 2.879408 2.539607 1.552453 2.492605 3.894253 14 H 3.871578 3.288304 2.180735 3.445759 4.916868 15 H 3.290568 3.281798 2.167653 2.775712 4.168602 16 C 2.492589 1.552451 2.539563 2.879378 3.344238 17 H 3.445768 2.180760 3.288353 3.871611 4.266803 18 H 2.775607 2.167611 3.281668 3.290400 3.375290 19 C 3.304072 3.362697 3.363071 3.304322 3.817903 20 H 3.047218 3.562477 3.562831 3.047483 3.314780 21 O 2.948837 2.475856 3.479368 3.430758 3.457190 22 O 3.430486 3.479031 2.476210 2.948988 4.223682 23 H 4.381832 4.339669 4.340049 4.382078 4.828141 6 7 8 9 10 6 H 0.000000 7 C 3.874392 0.000000 8 H 4.900117 1.097009 0.000000 9 C 3.316245 1.569044 2.210170 0.000000 10 H 4.243840 2.210141 2.346238 1.097018 0.000000 11 H 2.482246 3.507936 4.197013 2.192329 2.530080 12 H 4.288103 2.191838 2.529469 3.507620 4.196711 13 C 3.344280 2.927194 3.294249 2.475262 2.683611 14 H 4.266836 3.301679 3.374347 2.690639 2.431364 15 H 3.375439 3.930785 4.354448 3.432438 3.670840 16 C 3.894243 2.475024 2.683216 2.927123 3.294282 17 H 4.916909 2.690490 2.431012 3.301664 3.374406 18 H 4.168454 3.432121 3.670376 3.930696 4.354510 19 C 3.818238 2.306698 3.093576 2.306717 3.093520 20 H 3.315163 2.941078 3.890746 2.941129 3.890755 21 O 4.224000 1.415393 2.052312 2.369570 3.100333 22 O 3.457416 2.369578 3.100457 1.415419 2.052345 23 H 4.828484 3.129326 3.677223 3.129328 3.677122 11 12 13 14 15 11 H 0.000000 12 H 4.779520 0.000000 13 C 2.194385 3.500552 0.000000 14 H 2.535001 4.192923 1.096052 0.000000 15 H 2.487506 4.167496 1.091754 1.757864 0.000000 16 C 3.500522 2.194386 1.556313 2.198510 2.198282 17 H 4.192982 2.534994 2.198542 2.333841 2.923900 18 H 4.167377 2.487499 2.198229 2.923905 2.339117 19 C 3.915335 3.914756 4.536186 4.956942 5.394359 20 H 4.073136 4.072575 4.838355 5.445147 5.542057 21 O 4.323612 2.772865 4.219823 4.648114 5.160605 22 O 2.773474 4.323148 3.771622 4.029118 4.609620 23 H 4.785116 4.784498 5.503938 5.802991 6.402687 16 17 18 19 20 16 C 0.000000 17 H 1.096052 0.000000 18 H 1.091755 1.757861 0.000000 19 C 4.536003 4.956814 5.394074 0.000000 20 H 4.838177 5.445016 5.541749 1.098732 0.000000 21 O 3.771385 4.028914 4.609272 1.413562 2.066139 22 O 4.219715 4.648085 5.160441 1.413559 2.066136 23 H 5.503745 5.802848 6.402394 1.096192 1.799336 21 22 23 21 O 0.000000 22 O 2.301726 0.000000 23 H 2.049213 2.049224 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.624429 -0.667152 1.482775 2 6 0 0.735560 -1.297691 0.108881 3 6 0 0.736034 1.297792 0.108281 4 6 0 0.624716 0.667969 1.482485 5 1 0 0.532112 -1.278385 2.375283 6 1 0 0.532566 1.279648 2.374704 7 6 0 -0.437893 -0.784689 -0.757011 8 1 0 -0.334398 -1.173608 -1.777531 9 6 0 -0.437838 0.784355 -0.757465 10 1 0 -0.334444 1.172630 -1.778250 11 1 0 0.736778 2.389828 0.163970 12 1 0 0.735929 -2.389692 0.165084 13 6 0 2.030527 0.777834 -0.572923 14 1 0 2.090078 1.166310 -1.596090 15 1 0 2.895224 1.169247 -0.033459 16 6 0 2.030239 -0.778479 -0.572536 17 1 0 2.089780 -1.167531 -1.595484 18 1 0 2.894758 -1.169870 -0.032768 19 6 0 -2.363774 0.000162 0.240911 20 1 0 -2.345313 0.000411 1.339487 21 8 0 -1.709167 -1.150845 -0.253892 22 8 0 -1.709061 1.150881 -0.254413 23 1 0 -3.399237 0.000117 -0.118886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0384398 1.1668498 1.0596375 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2930350880 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.38D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 -0.000388 0.000043 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601849053 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0091 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 0.000015707 0.003790297 -0.001820069 2 6 -0.000457608 -0.001496782 0.003649844 3 6 -0.000357570 0.001544001 0.003577259 4 6 0.000031284 -0.003781963 -0.001844588 5 1 -0.000421972 -0.000260769 0.000393351 6 1 -0.000425375 0.000261031 0.000394133 7 6 -0.004327361 -0.006528602 -0.000885879 8 1 0.001373357 0.001520758 -0.000123143 9 6 -0.004403561 0.006467220 -0.000810686 10 1 0.001361008 -0.001531879 -0.000107795 11 1 0.001494494 -0.000007775 -0.001854146 12 1 0.001475265 0.000017033 -0.001839301 13 6 -0.000897880 0.001007775 0.000481638 14 1 -0.000018330 -0.000286247 -0.000208705 15 1 -0.001320597 -0.000012832 0.000018700 16 6 -0.000929069 -0.001002664 0.000498298 17 1 -0.000015652 0.000283533 -0.000209315 18 1 -0.001320979 0.000017077 0.000015402 19 6 0.001569746 0.000003441 0.001697934 20 1 0.000362055 -0.000001038 0.000945979 21 8 0.002972720 -0.000565364 -0.001125194 22 8 0.002940447 0.000564799 -0.001131865 23 1 0.001299871 -0.000001052 0.000288148 ------------------------------------------------------------------- Cartesian Forces: Max 0.006528602 RMS 0.001894536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004333090 RMS 0.000919732 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.77D-03 DEPred=-1.49D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 8.4853D-01 9.4821D-01 Trust test= 1.19D+00 RLast= 3.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.00948 0.01297 0.01588 0.02108 Eigenvalues --- 0.02266 0.02550 0.02792 0.03323 0.03922 Eigenvalues --- 0.04711 0.04827 0.04890 0.05072 0.05210 Eigenvalues --- 0.05306 0.05431 0.06171 0.06720 0.06947 Eigenvalues --- 0.07048 0.07289 0.07885 0.07940 0.08010 Eigenvalues --- 0.08382 0.08852 0.08981 0.09793 0.10629 Eigenvalues --- 0.11809 0.11918 0.12251 0.12492 0.15845 Eigenvalues --- 0.15990 0.17189 0.17239 0.19030 0.22746 Eigenvalues --- 0.25281 0.28497 0.29234 0.31556 0.32464 Eigenvalues --- 0.32811 0.33061 0.33222 0.33766 0.34041 Eigenvalues --- 0.34902 0.35005 0.35261 0.35277 0.35845 Eigenvalues --- 0.36561 0.36778 0.36824 0.38660 0.40500 Eigenvalues --- 0.41267 0.46991 0.50532 RFO step: Lambda=-5.65227916D-04 EMin= 5.96648199D-03 Quartic linear search produced a step of 0.26400. Iteration 1 RMS(Cart)= 0.01258426 RMS(Int)= 0.00016797 Iteration 2 RMS(Cart)= 0.00015740 RMS(Int)= 0.00010407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86436 -0.00208 -0.00462 -0.00351 -0.00809 2.85628 R2 2.52301 0.00173 0.00263 -0.00135 0.00138 2.52440 R3 2.05164 0.00014 -0.00006 0.00009 0.00004 2.05167 R4 2.92141 0.00174 -0.00761 0.01198 0.00434 2.92574 R5 2.06631 -0.00008 -0.00016 -0.00015 -0.00031 2.06600 R6 2.93371 0.00171 0.00265 0.00306 0.00571 2.93942 R7 2.86436 -0.00208 -0.00461 -0.00347 -0.00804 2.85632 R8 2.92212 0.00160 -0.00740 0.00957 0.00215 2.92427 R9 2.06633 -0.00009 -0.00016 -0.00018 -0.00034 2.06599 R10 2.93371 0.00171 0.00265 0.00310 0.00574 2.93945 R11 2.05163 0.00014 -0.00006 0.00009 0.00003 2.05167 R12 2.07305 0.00052 -0.00093 0.00082 -0.00010 2.07294 R13 2.96506 -0.00422 -0.00894 -0.01247 -0.02152 2.94355 R14 2.67471 0.00433 0.00327 0.00798 0.01124 2.68595 R15 2.07306 0.00051 -0.00093 0.00080 -0.00013 2.07293 R16 2.67475 0.00431 0.00329 0.00790 0.01118 2.68594 R17 2.07124 0.00030 -0.00004 0.00078 0.00074 2.07197 R18 2.06312 0.00106 0.00017 0.00132 0.00149 2.06461 R19 2.94101 -0.00081 0.00023 -0.00230 -0.00209 2.93891 R20 2.07124 0.00030 -0.00004 0.00078 0.00073 2.07197 R21 2.06312 0.00106 0.00017 0.00132 0.00149 2.06461 R22 2.07630 0.00094 -0.00188 0.00246 0.00058 2.07688 R23 2.67125 0.00051 0.00234 -0.00005 0.00230 2.67355 R24 2.67124 0.00051 0.00233 -0.00005 0.00230 2.67354 R25 2.07150 0.00113 -0.00183 0.00229 0.00047 2.07197 A1 1.99959 -0.00035 -0.00008 -0.00132 -0.00148 1.99811 A2 2.11433 0.00061 0.00051 0.00446 0.00443 2.11877 A3 2.16904 -0.00027 0.00077 -0.00300 -0.00275 2.16629 A4 1.89019 0.00018 0.00169 0.00329 0.00503 1.89522 A5 1.94860 0.00033 -0.00034 0.00851 0.00813 1.95672 A6 1.89639 -0.00018 -0.00436 -0.00153 -0.00589 1.89049 A7 1.93954 -0.00086 0.00251 -0.01318 -0.01069 1.92885 A8 1.85062 0.00054 0.00143 0.00239 0.00383 1.85445 A9 1.93508 0.00002 -0.00088 0.00043 -0.00047 1.93461 A10 1.89006 0.00019 0.00165 0.00365 0.00535 1.89541 A11 1.94857 0.00033 -0.00033 0.00846 0.00808 1.95665 A12 1.89640 -0.00020 -0.00437 -0.00152 -0.00590 1.89051 A13 1.93975 -0.00090 0.00257 -0.01366 -0.01111 1.92864 A14 1.85055 0.00056 0.00142 0.00262 0.00404 1.85460 A15 1.93507 0.00003 -0.00088 0.00038 -0.00051 1.93456 A16 1.99954 -0.00033 -0.00010 -0.00115 -0.00133 1.99821 A17 2.16906 -0.00028 0.00078 -0.00309 -0.00283 2.16623 A18 2.11436 0.00060 0.00052 0.00438 0.00437 2.11873 A19 1.90900 -0.00014 -0.00059 0.00254 0.00172 1.91073 A20 1.90919 0.00023 0.00221 -0.00109 0.00110 1.91029 A21 1.97885 0.00069 -0.00473 0.00148 -0.00321 1.97564 A22 1.93291 0.00043 0.00625 0.00858 0.01481 1.94773 A23 1.90043 -0.00082 -0.00454 -0.01008 -0.01467 1.88577 A24 1.83261 -0.00038 0.00197 -0.00125 0.00065 1.83325 A25 1.90912 0.00026 0.00219 -0.00085 0.00134 1.91045 A26 1.90911 -0.00016 -0.00058 0.00233 0.00153 1.91064 A27 1.97886 0.00068 -0.00473 0.00137 -0.00331 1.97555 A28 1.93286 0.00043 0.00624 0.00866 0.01488 1.94775 A29 1.83259 -0.00038 0.00196 -0.00122 0.00067 1.83327 A30 1.90044 -0.00082 -0.00454 -0.01010 -0.01469 1.88575 A31 1.91368 -0.00013 0.00114 -0.00034 0.00081 1.91449 A32 1.90025 0.00071 -0.00143 0.00387 0.00245 1.90270 A33 1.91204 -0.00037 -0.00067 -0.00182 -0.00253 1.90951 A34 1.86624 -0.00019 0.00021 -0.00105 -0.00085 1.86539 A35 1.93336 -0.00023 -0.00038 0.00055 0.00019 1.93356 A36 1.93750 0.00022 0.00116 -0.00111 0.00004 1.93755 A37 1.91209 -0.00039 -0.00066 -0.00196 -0.00266 1.90944 A38 1.91372 -0.00011 0.00114 -0.00040 0.00075 1.91448 A39 1.90019 0.00071 -0.00144 0.00398 0.00256 1.90275 A40 1.93341 -0.00023 -0.00037 0.00046 0.00011 1.93351 A41 1.93743 0.00024 0.00114 -0.00094 0.00020 1.93763 A42 1.86624 -0.00019 0.00020 -0.00103 -0.00083 1.86540 A43 1.92026 0.00092 -0.00213 0.00491 0.00278 1.92304 A44 1.92026 0.00091 -0.00213 0.00489 0.00277 1.92303 A45 1.92202 -0.00058 0.00844 -0.00288 0.00555 1.92757 A46 1.90256 -0.00308 -0.00060 -0.00947 -0.01029 1.89227 A47 1.89918 0.00090 -0.00180 0.00121 -0.00055 1.89863 A48 1.89920 0.00090 -0.00180 0.00119 -0.00056 1.89863 A49 1.90680 0.00186 -0.00327 0.00224 -0.00135 1.90545 A50 1.90680 0.00187 -0.00327 0.00225 -0.00134 1.90546 D1 -1.00575 0.00024 0.00398 0.00089 0.00488 -1.00088 D2 3.13656 0.00099 -0.00009 0.00969 0.00958 -3.13705 D3 0.99704 0.00087 0.00431 0.00463 0.00893 1.00597 D4 2.11447 -0.00008 0.02489 0.00762 0.03254 2.14701 D5 -0.02641 0.00067 0.02082 0.01642 0.03725 0.01084 D6 -2.16592 0.00055 0.02521 0.01136 0.03660 -2.12933 D7 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D8 3.11935 -0.00031 0.02160 0.00736 0.02888 -3.13495 D9 -3.11939 0.00032 -0.02163 -0.00716 -0.02872 3.13507 D10 -0.00011 0.00001 -0.00003 0.00029 0.00025 0.00014 D11 3.07121 0.00072 0.00625 0.01127 0.01753 3.08873 D12 0.95135 0.00014 -0.00240 -0.00021 -0.00259 0.94876 D13 -1.08743 0.00003 -0.00345 0.00118 -0.00216 -1.08959 D14 -1.06561 0.00069 0.00854 0.01564 0.02415 -1.04145 D15 3.09772 0.00011 -0.00010 0.00416 0.00403 3.10175 D16 1.05895 0.00000 -0.00115 0.00554 0.00446 1.06341 D17 1.03859 0.00057 0.00974 0.01022 0.01994 1.05853 D18 -1.08127 -0.00002 0.00110 -0.00126 -0.00018 -1.08145 D19 -3.12004 -0.00012 0.00005 0.00013 0.00025 -3.11979 D20 -0.94520 -0.00081 -0.00357 -0.00407 -0.00763 -0.95283 D21 -3.07050 -0.00020 -0.00342 -0.00313 -0.00655 -3.07704 D22 1.17650 -0.00032 -0.00349 -0.00394 -0.00744 1.16906 D23 1.08324 -0.00041 -0.00297 0.00025 -0.00270 1.08054 D24 -1.04206 0.00019 -0.00282 0.00119 -0.00161 -1.04367 D25 -3.07825 0.00008 -0.00289 0.00037 -0.00250 -3.08075 D26 -3.09287 -0.00111 0.00044 -0.01397 -0.01353 -3.10640 D27 1.06502 -0.00051 0.00059 -0.01303 -0.01244 1.05258 D28 -0.97117 -0.00062 0.00053 -0.01385 -0.01333 -0.98450 D29 1.00549 -0.00021 -0.00405 -0.00012 -0.00417 1.00132 D30 -2.11456 0.00010 -0.02492 -0.00721 -0.03217 -2.14673 D31 -3.13666 -0.00099 0.00007 -0.00930 -0.00921 3.13732 D32 0.02647 -0.00067 -0.02081 -0.01639 -0.03721 -0.01074 D33 -0.99716 -0.00087 -0.00433 -0.00433 -0.00865 -1.00581 D34 2.16597 -0.00055 -0.02521 -0.01142 -0.03665 2.12932 D35 -0.95140 -0.00014 0.00241 0.00007 0.00247 -0.94893 D36 -3.07122 -0.00073 -0.00622 -0.01153 -0.01776 -3.08898 D37 1.08731 -0.00002 0.00345 -0.00118 0.00216 1.08948 D38 -3.09780 -0.00011 0.00011 -0.00417 -0.00404 -3.10184 D39 1.06557 -0.00070 -0.00853 -0.01577 -0.02427 1.04130 D40 -1.05908 0.00000 0.00115 -0.00542 -0.00434 -1.06343 D41 1.08114 0.00002 -0.00112 0.00142 0.00032 1.08146 D42 -1.03868 -0.00058 -0.00975 -0.01018 -0.01991 -1.05859 D43 3.11985 0.00013 -0.00008 0.00017 0.00002 3.11987 D44 3.07040 0.00021 0.00347 0.00296 0.00644 3.07683 D45 -1.17658 0.00032 0.00355 0.00372 0.00727 -1.16930 D46 0.94521 0.00081 0.00365 0.00366 0.00729 0.95251 D47 1.04214 -0.00021 0.00293 -0.00190 0.00101 1.04315 D48 3.07835 -0.00010 0.00300 -0.00114 0.00185 3.08020 D49 -1.08305 0.00039 0.00310 -0.00120 0.00187 -1.08118 D50 -1.06514 0.00051 -0.00054 0.01278 0.01224 -1.05291 D51 0.97107 0.00062 -0.00047 0.01354 0.01308 0.98414 D52 3.09286 0.00111 -0.00037 0.01347 0.01310 3.10596 D53 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00007 D54 2.10548 0.00024 0.00449 0.00783 0.01238 2.11786 D55 -2.12909 -0.00073 0.00330 -0.00046 0.00282 -2.12626 D56 -2.10528 -0.00024 -0.00449 -0.00789 -0.01243 -2.11771 D57 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D58 2.04875 -0.00097 -0.00119 -0.00835 -0.00960 2.03915 D59 2.12926 0.00073 -0.00330 0.00044 -0.00285 2.12641 D60 -2.04851 0.00097 0.00119 0.00827 0.00953 -2.03898 D61 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00008 D62 1.91794 0.00000 -0.00514 -0.01592 -0.02118 1.89676 D63 -2.23591 -0.00032 -0.01267 -0.01896 -0.03154 -2.26746 D64 -0.16526 -0.00042 -0.00653 -0.01459 -0.02117 -0.18644 D65 -1.91802 -0.00002 0.00515 0.01570 0.02097 -1.89704 D66 0.16509 0.00042 0.00652 0.01463 0.02121 0.18630 D67 2.23568 0.00032 0.01265 0.01910 0.03166 2.26734 D68 0.00002 0.00000 -0.00004 0.00018 0.00014 0.00016 D69 2.11346 -0.00055 0.00071 -0.00131 -0.00060 2.11286 D70 -2.09912 -0.00079 0.00145 -0.00290 -0.00144 -2.10056 D71 -2.11330 0.00054 -0.00078 0.00144 0.00066 -2.11264 D72 0.00013 0.00000 -0.00003 -0.00005 -0.00007 0.00006 D73 2.07074 -0.00024 0.00072 -0.00164 -0.00092 2.06982 D74 2.09925 0.00078 -0.00153 0.00311 0.00157 2.10082 D75 -2.07050 0.00024 -0.00078 0.00162 0.00083 -2.06967 D76 0.00011 0.00000 -0.00004 0.00003 -0.00001 0.00010 D77 -1.83002 0.00038 0.01522 0.02002 0.03525 -1.79477 D78 0.27710 0.00014 0.01086 0.02312 0.03390 0.31100 D79 2.34600 -0.00003 0.00728 0.01980 0.02705 2.37305 D80 1.83009 -0.00038 -0.01522 -0.02003 -0.03526 1.79484 D81 -0.27702 -0.00014 -0.01086 -0.02314 -0.03392 -0.31094 D82 -2.34591 0.00003 -0.00728 -0.01983 -0.02708 -2.37299 Item Value Threshold Converged? Maximum Force 0.004333 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.060354 0.001800 NO RMS Displacement 0.012592 0.001200 NO Predicted change in Energy=-3.711047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608235 0.667707 1.472320 2 6 0 -0.719918 1.294592 0.101516 3 6 0 -0.719804 -1.294204 0.100628 4 6 0 -0.608161 -0.668146 1.471840 5 1 0 -0.541135 1.276372 2.368849 6 1 0 -0.541120 -1.277395 2.367975 7 6 0 0.448477 0.778900 -0.773667 8 1 0 0.350951 1.182797 -1.788883 9 6 0 0.448188 -0.778758 -0.773861 10 1 0 0.350596 -1.182388 -1.789172 11 1 0 -0.711739 -2.386545 0.145150 12 1 0 -0.711720 2.386913 0.146617 13 6 0 -2.025629 -0.777190 -0.568003 14 1 0 -2.095888 -1.165846 -1.590840 15 1 0 -2.885577 -1.169269 -0.019901 16 6 0 -2.025775 0.778015 -0.567349 17 1 0 -2.096168 1.167472 -1.589870 18 1 0 -2.885717 1.169555 -0.018850 19 6 0 2.372110 -0.000414 0.243705 20 1 0 2.322206 -0.000499 1.341612 21 8 0 1.727113 1.147376 -0.274135 22 8 0 1.726634 -1.147849 -0.274318 23 1 0 3.415833 -0.000603 -0.092185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511476 0.000000 3 C 2.396472 2.588796 0.000000 4 C 1.335853 2.396376 1.511500 0.000000 5 H 1.085698 2.274443 3.432872 2.142491 0.000000 6 H 2.142458 3.432772 2.274438 1.085696 2.553768 7 C 2.484646 1.548235 2.535160 2.872756 3.331999 8 H 3.438139 2.175516 3.294284 3.870168 4.253388 9 C 2.872911 2.535653 1.547457 2.484206 3.883162 10 H 3.870340 3.294864 2.174765 3.437710 4.912211 11 H 3.331748 3.681404 1.093277 2.173414 4.288461 12 H 2.173446 1.093283 3.681413 3.331716 2.490124 13 C 2.873961 2.538783 1.555490 2.486376 3.878909 14 H 3.867554 3.288026 2.184295 3.441081 4.905183 15 H 3.284432 3.282596 2.172719 2.768220 4.145322 16 C 2.486330 1.555472 2.538867 2.873901 3.327728 17 H 3.441034 2.184264 3.288162 3.867522 4.254579 18 H 2.768097 2.172742 3.282615 3.284291 3.348071 19 C 3.292163 3.355279 3.354743 3.291838 3.825365 20 H 3.008500 3.531235 3.530940 3.008282 3.299142 21 O 2.955341 2.480071 3.476948 3.434829 3.485248 22 O 3.434909 3.477411 2.479328 2.954733 4.243342 23 H 4.368917 4.338143 4.337520 4.368559 4.831661 6 7 8 9 10 6 H 0.000000 7 C 3.882984 0.000000 8 H 4.912006 1.096954 0.000000 9 C 3.331441 1.557658 2.210752 0.000000 10 H 4.252769 2.210764 2.365185 1.096949 0.000000 11 H 2.490034 3.494333 4.196427 2.185175 2.513991 12 H 4.288437 2.186021 2.515020 3.494874 4.197106 13 C 3.327752 2.930003 3.313644 2.482368 2.702200 14 H 4.254639 3.305087 3.397406 2.699928 2.454565 15 H 3.348152 3.934393 4.374544 3.440196 3.688266 16 C 3.878793 2.482839 2.702744 2.930304 3.314086 17 H 4.905108 2.700444 2.455247 3.305666 3.398267 18 H 4.145074 3.440816 3.689067 3.934576 4.374860 19 C 3.824933 2.311437 3.101046 2.311437 3.100996 20 H 3.298866 2.931336 3.884075 2.931357 3.884059 21 O 4.243246 1.421344 2.046836 2.365453 3.101280 22 O 3.484422 2.365459 3.101342 1.421336 2.046816 23 H 4.831155 3.142808 3.697664 3.142789 3.697575 11 12 13 14 15 11 H 0.000000 12 H 4.773458 0.000000 13 C 2.196569 3.499798 0.000000 14 H 2.533700 4.190080 1.096442 0.000000 15 H 2.496913 4.171309 1.092544 1.758257 0.000000 16 C 3.499826 2.196597 1.555206 2.197964 2.197926 17 H 4.190224 2.533598 2.197931 2.333318 2.923753 18 H 4.171202 2.497119 2.197985 2.923881 2.338825 19 C 3.900444 3.901124 4.538983 4.968581 5.392494 20 H 4.040985 4.041344 4.811814 5.429260 5.508244 21 O 4.314209 2.767922 4.227693 4.658331 5.168017 22 O 2.766945 4.314777 3.781946 4.042923 4.619273 23 H 4.773458 4.774301 5.517155 5.829479 6.409273 16 17 18 19 20 16 C 0.000000 17 H 1.096440 0.000000 18 H 1.092545 1.758265 0.000000 19 C 4.539290 4.969051 5.392821 0.000000 20 H 4.811980 5.429528 5.508389 1.099040 0.000000 21 O 3.782403 4.043395 4.619942 1.414779 2.069393 22 O 4.227930 4.658885 5.168115 1.414777 2.069383 23 H 5.517529 5.830061 6.409694 1.096439 1.803273 21 22 23 21 O 0.000000 22 O 2.295224 0.000000 23 H 2.050057 2.050058 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.626452 -0.668176 1.477509 2 6 0 0.732495 -1.294461 0.105983 3 6 0 0.731747 1.294335 0.106180 4 6 0 0.626051 0.667677 1.477589 5 1 0 0.563289 -1.277232 2.374058 6 1 0 0.562648 1.276535 2.374254 7 6 0 -0.439713 -0.778689 -0.764040 8 1 0 -0.346380 -1.182139 -1.779828 9 6 0 -0.439804 0.778969 -0.763582 10 1 0 -0.346601 1.183046 -1.779127 11 1 0 0.723605 2.386655 0.151193 12 1 0 0.724753 -2.386803 0.150660 13 6 0 2.034861 0.777921 -0.568179 14 1 0 2.100703 1.167021 -1.591140 15 1 0 2.897022 1.169982 -0.023551 16 6 0 2.035388 -0.777285 -0.568177 17 1 0 2.101555 -1.166297 -1.591150 18 1 0 2.897736 -1.168843 -0.023480 19 6 0 -2.359220 -0.000273 0.261777 20 1 0 -2.304678 -0.000634 1.359463 21 8 0 -1.716138 -1.147688 -0.259264 22 8 0 -1.716218 1.147537 -0.258488 23 1 0 -3.404353 -0.000199 -0.069700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0443006 1.1644224 1.0590150 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2207649221 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.31D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000222 -0.000973 -0.000101 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602325641 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0091 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 -0.000499707 0.002580911 -0.000079539 2 6 -0.000611104 -0.000183695 0.000814934 3 6 -0.000832653 0.000077825 0.000979075 4 6 -0.000526178 -0.002589352 -0.000046183 5 1 0.000244683 -0.000037869 0.000174915 6 1 0.000249809 0.000034399 0.000173899 7 6 -0.001665954 -0.001599908 0.000460552 8 1 0.000388038 0.000481540 -0.000084887 9 6 -0.001487802 0.001717161 0.000308209 10 1 0.000404598 -0.000465493 -0.000107495 11 1 0.000969251 -0.000039505 -0.000980761 12 1 0.000992573 0.000028581 -0.000998039 13 6 -0.000253459 0.000379482 0.000082499 14 1 0.000105322 -0.000214714 -0.000010731 15 1 -0.000631455 -0.000049822 -0.000023194 16 6 -0.000214265 -0.000383894 0.000054966 17 1 0.000102085 0.000217220 -0.000010729 18 1 -0.000630579 0.000045162 -0.000020193 19 6 -0.001265175 -0.000004249 -0.000421758 20 1 0.000618397 0.000001026 0.000615498 21 8 0.001806645 -0.000512916 -0.000777441 22 8 0.001852185 0.000516616 -0.000772663 23 1 0.000884746 0.000001494 0.000669068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589352 RMS 0.000814820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002094518 RMS 0.000404578 Search for a local minimum. Step number 16 out of a maximum of 138 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 14 15 16 DE= -4.77D-04 DEPred=-3.71D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.4270D+00 4.9088D-01 Trust test= 1.28D+00 RLast= 1.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00598 0.00827 0.01294 0.01824 0.02109 Eigenvalues --- 0.02250 0.02556 0.02794 0.03324 0.03935 Eigenvalues --- 0.04570 0.04718 0.04874 0.05093 0.05196 Eigenvalues --- 0.05308 0.05421 0.05853 0.06720 0.06977 Eigenvalues --- 0.07064 0.07338 0.07864 0.07919 0.07994 Eigenvalues --- 0.08366 0.08844 0.08980 0.10019 0.10508 Eigenvalues --- 0.11726 0.11857 0.12212 0.12460 0.15784 Eigenvalues --- 0.15999 0.17196 0.17302 0.18976 0.22993 Eigenvalues --- 0.25147 0.28482 0.28728 0.31655 0.32464 Eigenvalues --- 0.32862 0.33061 0.33234 0.33838 0.34112 Eigenvalues --- 0.34902 0.34976 0.35266 0.35277 0.35719 Eigenvalues --- 0.36492 0.36824 0.36850 0.38708 0.40481 Eigenvalues --- 0.41200 0.43655 0.49382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-6.25535473D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44033 -0.44033 Iteration 1 RMS(Cart)= 0.00806143 RMS(Int)= 0.00008682 Iteration 2 RMS(Cart)= 0.00009229 RMS(Int)= 0.00004462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85628 -0.00010 -0.00356 0.00044 -0.00311 2.85317 R2 2.52440 0.00209 0.00061 0.00604 0.00667 2.53107 R3 2.05167 0.00014 0.00002 0.00034 0.00036 2.05203 R4 2.92574 0.00051 0.00191 -0.00429 -0.00239 2.92335 R5 2.06600 -0.00001 -0.00014 0.00009 -0.00004 2.06596 R6 2.93942 0.00071 0.00251 0.00086 0.00338 2.94279 R7 2.85632 -0.00011 -0.00354 0.00031 -0.00322 2.85310 R8 2.92427 0.00078 0.00095 0.00180 0.00274 2.92700 R9 2.06599 0.00001 -0.00015 0.00015 0.00000 2.06600 R10 2.93945 0.00070 0.00253 0.00076 0.00329 2.94274 R11 2.05167 0.00014 0.00002 0.00035 0.00036 2.05203 R12 2.07294 0.00022 -0.00005 0.00011 0.00006 2.07300 R13 2.94355 -0.00100 -0.00947 -0.00161 -0.01109 2.93245 R14 2.68595 0.00164 0.00495 0.00136 0.00631 2.69226 R15 2.07293 0.00023 -0.00006 0.00017 0.00011 2.07304 R16 2.68594 0.00167 0.00492 0.00151 0.00644 2.69237 R17 2.07197 0.00008 0.00032 -0.00017 0.00015 2.07213 R18 2.06461 0.00050 0.00066 0.00049 0.00114 2.06575 R19 2.93891 0.00013 -0.00092 0.00195 0.00104 2.93995 R20 2.07197 0.00008 0.00032 -0.00017 0.00016 2.07213 R21 2.06461 0.00050 0.00066 0.00048 0.00114 2.06575 R22 2.07688 0.00059 0.00026 0.00106 0.00131 2.07820 R23 2.67355 -0.00027 0.00101 -0.00185 -0.00085 2.67270 R24 2.67354 -0.00027 0.00101 -0.00186 -0.00086 2.67268 R25 2.07197 0.00064 0.00021 0.00099 0.00120 2.07317 A1 1.99811 -0.00028 -0.00065 0.00002 -0.00065 1.99746 A2 2.11877 0.00028 0.00195 0.00067 0.00255 2.12132 A3 2.16629 0.00000 -0.00121 -0.00063 -0.00191 2.16437 A4 1.89522 0.00021 0.00221 0.00029 0.00251 1.89773 A5 1.95672 0.00014 0.00358 0.00475 0.00833 1.96506 A6 1.89049 0.00001 -0.00259 0.00095 -0.00166 1.88884 A7 1.92885 -0.00052 -0.00471 -0.00771 -0.01241 1.91644 A8 1.85445 -0.00006 0.00169 -0.00243 -0.00075 1.85370 A9 1.93461 0.00022 -0.00021 0.00386 0.00362 1.93824 A10 1.89541 0.00017 0.00236 -0.00063 0.00174 1.89715 A11 1.95665 0.00013 0.00356 0.00495 0.00851 1.96516 A12 1.89051 0.00004 -0.00260 0.00092 -0.00169 1.88882 A13 1.92864 -0.00046 -0.00489 -0.00663 -0.01152 1.91712 A14 1.85460 -0.00010 0.00178 -0.00300 -0.00122 1.85337 A15 1.93456 0.00021 -0.00023 0.00401 0.00376 1.93832 A16 1.99821 -0.00031 -0.00059 -0.00041 -0.00101 1.99720 A17 2.16623 0.00002 -0.00125 -0.00039 -0.00171 2.16452 A18 2.11873 0.00030 0.00192 0.00086 0.00270 2.12143 A19 1.91073 -0.00024 0.00076 -0.00287 -0.00219 1.90854 A20 1.91029 0.00022 0.00049 0.00172 0.00220 1.91250 A21 1.97564 0.00056 -0.00141 0.00369 0.00232 1.97796 A22 1.94773 0.00009 0.00652 0.00023 0.00676 1.95449 A23 1.88577 -0.00033 -0.00646 -0.00236 -0.00880 1.87697 A24 1.83325 -0.00029 0.00029 -0.00028 -0.00008 1.83318 A25 1.91045 0.00017 0.00059 0.00110 0.00168 1.91213 A26 1.91064 -0.00021 0.00067 -0.00239 -0.00179 1.90885 A27 1.97555 0.00058 -0.00146 0.00396 0.00255 1.97809 A28 1.94775 0.00009 0.00655 0.00007 0.00663 1.95438 A29 1.83327 -0.00028 0.00030 -0.00035 -0.00013 1.83314 A30 1.88575 -0.00034 -0.00647 -0.00229 -0.00873 1.87702 A31 1.91449 -0.00022 0.00036 -0.00243 -0.00208 1.91242 A32 1.90270 0.00031 0.00108 0.00194 0.00303 1.90573 A33 1.90951 -0.00003 -0.00111 0.00035 -0.00077 1.90874 A34 1.86539 -0.00007 -0.00037 -0.00089 -0.00126 1.86413 A35 1.93356 -0.00010 0.00009 0.00053 0.00062 1.93417 A36 1.93755 0.00011 0.00002 0.00047 0.00048 1.93803 A37 1.90944 -0.00001 -0.00117 0.00068 -0.00049 1.90894 A38 1.91448 -0.00024 0.00033 -0.00231 -0.00198 1.91250 A39 1.90275 0.00032 0.00113 0.00170 0.00283 1.90558 A40 1.93351 -0.00009 0.00005 0.00074 0.00079 1.93430 A41 1.93763 0.00009 0.00009 0.00008 0.00017 1.93779 A42 1.86540 -0.00007 -0.00037 -0.00094 -0.00131 1.86409 A43 1.92304 0.00045 0.00123 0.00193 0.00319 1.92623 A44 1.92303 0.00045 0.00122 0.00196 0.00322 1.92625 A45 1.92757 -0.00078 0.00244 -0.00655 -0.00411 1.92346 A46 1.89227 -0.00076 -0.00453 0.00032 -0.00442 1.88784 A47 1.89863 0.00032 -0.00024 0.00120 0.00102 1.89965 A48 1.89863 0.00032 -0.00025 0.00124 0.00106 1.89969 A49 1.90545 0.00062 -0.00059 -0.00286 -0.00373 1.90172 A50 1.90546 0.00060 -0.00059 -0.00288 -0.00375 1.90171 D1 -1.00088 0.00017 0.00215 0.00061 0.00276 -0.99812 D2 -3.13705 0.00058 0.00422 0.00703 0.01123 -3.12581 D3 1.00597 0.00020 0.00393 -0.00160 0.00232 1.00829 D4 2.14701 -0.00017 0.01433 -0.00892 0.00544 2.15245 D5 0.01084 0.00024 0.01640 -0.00250 0.01391 0.02475 D6 -2.12933 -0.00014 0.01612 -0.01113 0.00500 -2.12433 D7 -0.00002 -0.00001 -0.00004 0.00020 0.00016 0.00013 D8 -3.13495 -0.00036 0.01272 -0.01053 0.00215 -3.13281 D9 3.13507 0.00034 -0.01265 0.01002 -0.00258 3.13250 D10 0.00014 -0.00001 0.00011 -0.00070 -0.00059 -0.00044 D11 3.08873 0.00021 0.00772 -0.00084 0.00688 3.09561 D12 0.94876 0.00011 -0.00114 -0.00039 -0.00154 0.94722 D13 -1.08959 -0.00001 -0.00095 -0.00342 -0.00433 -1.09392 D14 -1.04145 0.00019 0.01063 0.00028 0.01089 -1.03056 D15 3.10175 0.00009 0.00177 0.00074 0.00248 3.10423 D16 1.06341 -0.00003 0.00196 -0.00230 -0.00031 1.06310 D17 1.05853 0.00013 0.00878 -0.00082 0.00796 1.06649 D18 -1.08145 0.00003 -0.00008 -0.00037 -0.00045 -1.08190 D19 -3.11979 -0.00009 0.00011 -0.00341 -0.00324 -3.12303 D20 -0.95283 -0.00036 -0.00336 0.00127 -0.00208 -0.95491 D21 -3.07704 -0.00009 -0.00288 0.00140 -0.00148 -3.07853 D22 1.16906 -0.00006 -0.00327 0.00286 -0.00041 1.16865 D23 1.08054 -0.00014 -0.00119 0.00082 -0.00035 1.08018 D24 -1.04367 0.00012 -0.00071 0.00094 0.00024 -1.04343 D25 -3.08075 0.00016 -0.00110 0.00241 0.00131 -3.07944 D26 -3.10640 -0.00069 -0.00596 -0.00780 -0.01376 -3.12016 D27 1.05258 -0.00042 -0.00548 -0.00768 -0.01317 1.03941 D28 -0.98450 -0.00038 -0.00587 -0.00622 -0.01209 -0.99660 D29 1.00132 -0.00021 -0.00184 -0.00252 -0.00436 0.99696 D30 -2.14673 0.00013 -0.01417 0.00788 -0.00631 -2.15304 D31 3.13732 -0.00059 -0.00406 -0.00808 -0.01212 3.12519 D32 -0.01074 -0.00025 -0.01639 0.00232 -0.01408 -0.02481 D33 -1.00581 -0.00021 -0.00381 0.00086 -0.00294 -1.00874 D34 2.12932 0.00014 -0.01614 0.01125 -0.00489 2.12443 D35 -0.94893 -0.00011 0.00109 0.00077 0.00187 -0.94706 D36 -3.08898 -0.00020 -0.00782 0.00151 -0.00631 -3.09529 D37 1.08948 0.00000 0.00095 0.00348 0.00439 1.09387 D38 -3.10184 -0.00009 -0.00178 -0.00069 -0.00244 -3.10427 D39 1.04130 -0.00018 -0.01069 0.00005 -0.01061 1.03068 D40 -1.06343 0.00002 -0.00191 0.00202 0.00008 -1.06335 D41 1.08146 -0.00003 0.00014 -0.00003 0.00012 1.08158 D42 -1.05859 -0.00012 -0.00877 0.00071 -0.00805 -1.06665 D43 3.11987 0.00008 0.00001 0.00269 0.00264 3.12251 D44 3.07683 0.00008 0.00283 -0.00083 0.00200 3.07883 D45 -1.16930 0.00005 0.00320 -0.00216 0.00103 -1.16827 D46 0.95251 0.00036 0.00321 -0.00016 0.00305 0.95555 D47 1.04315 -0.00009 0.00044 0.00100 0.00144 1.04458 D48 3.08020 -0.00012 0.00081 -0.00034 0.00047 3.08067 D49 -1.08118 0.00020 0.00082 0.00167 0.00248 -1.07870 D50 -1.05291 0.00041 0.00539 0.00858 0.01398 -1.03893 D51 0.98414 0.00038 0.00576 0.00725 0.01301 0.99716 D52 3.10596 0.00070 0.00577 0.00925 0.01502 3.12098 D53 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00004 D54 2.11786 -0.00009 0.00545 -0.00224 0.00325 2.12110 D55 -2.12626 -0.00061 0.00124 -0.00511 -0.00388 -2.13014 D56 -2.11771 0.00010 -0.00547 0.00228 -0.00323 -2.12094 D57 0.00008 0.00001 -0.00002 0.00006 0.00004 0.00012 D58 2.03915 -0.00052 -0.00423 -0.00282 -0.00709 2.03206 D59 2.12641 0.00061 -0.00126 0.00512 0.00387 2.13029 D60 -2.03898 0.00052 0.00420 0.00290 0.00714 -2.03184 D61 0.00008 0.00000 -0.00001 0.00003 0.00002 0.00010 D62 1.89676 0.00012 -0.00932 -0.00601 -0.01538 1.88138 D63 -2.26746 -0.00005 -0.01389 -0.00892 -0.02279 -2.29024 D64 -0.18644 -0.00026 -0.00932 -0.00995 -0.01929 -0.20573 D65 -1.89704 -0.00008 0.00923 0.00661 0.01589 -1.88116 D66 0.18630 0.00026 0.00934 0.00991 0.01926 0.20556 D67 2.26734 0.00005 0.01394 0.00869 0.02261 2.28996 D68 0.00016 0.00001 0.00006 -0.00050 -0.00044 -0.00028 D69 2.11286 -0.00035 -0.00026 -0.00246 -0.00273 2.11014 D70 -2.10056 -0.00044 -0.00063 -0.00312 -0.00375 -2.10431 D71 -2.11264 0.00037 0.00029 0.00197 0.00226 -2.11039 D72 0.00006 0.00001 -0.00003 0.00000 -0.00003 0.00003 D73 2.06982 -0.00008 -0.00040 -0.00065 -0.00105 2.06878 D74 2.10082 0.00045 0.00069 0.00244 0.00313 2.10394 D75 -2.06967 0.00009 0.00037 0.00048 0.00084 -2.06882 D76 0.00010 0.00000 0.00000 -0.00017 -0.00018 -0.00008 D77 -1.79477 -0.00006 0.01552 0.01326 0.02880 -1.76597 D78 0.31100 0.00030 0.01493 0.01703 0.03190 0.34290 D79 2.37305 0.00043 0.01191 0.01937 0.03124 2.40429 D80 1.79484 0.00006 -0.01552 -0.01325 -0.02880 1.76603 D81 -0.31094 -0.00029 -0.01494 -0.01701 -0.03189 -0.34283 D82 -2.37299 -0.00042 -0.01192 -0.01932 -0.03121 -2.40420 Item Value Threshold Converged? Maximum Force 0.002095 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.051704 0.001800 NO RMS Displacement 0.008079 0.001200 NO Predicted change in Energy=-1.163211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604585 0.669012 1.471236 2 6 0 -0.716700 1.293941 0.101387 3 6 0 -0.717969 -1.294715 0.101161 4 6 0 -0.605330 -0.670371 1.471193 5 1 0 -0.538878 1.276314 2.369021 6 1 0 -0.539908 -1.277939 2.368820 7 6 0 0.446288 0.776205 -0.777550 8 1 0 0.347845 1.187384 -1.789785 9 6 0 0.446510 -0.775583 -0.778381 10 1 0 0.348300 -1.185606 -1.791130 11 1 0 -0.699225 -2.387320 0.134621 12 1 0 -0.697326 2.386501 0.135368 13 6 0 -2.027944 -0.777672 -0.563368 14 1 0 -2.099816 -1.167412 -1.585767 15 1 0 -2.888225 -1.169622 -0.014491 16 6 0 -2.027028 0.778082 -0.563434 17 1 0 -2.098468 1.167952 -1.585814 18 1 0 -2.886969 1.170848 -0.014608 19 6 0 2.366701 0.000094 0.246708 20 1 0 2.295561 -0.000424 1.344139 21 8 0 1.731865 1.145665 -0.287125 22 8 0 1.732209 -1.145161 -0.288197 23 1 0 3.418612 0.000419 -0.064824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509832 0.000000 3 C 2.397120 2.588656 0.000000 4 C 1.339383 2.397351 1.509794 0.000000 5 H 1.085888 2.274664 3.432995 2.144783 0.000000 6 H 2.144868 3.433231 2.274701 1.085889 2.554253 7 C 2.484524 1.546971 2.533049 2.873208 3.334902 8 H 3.436581 2.172819 3.297340 3.872179 4.253217 9 C 2.872705 2.531794 1.548904 2.485562 3.884252 10 H 3.871773 3.296058 2.174764 3.437677 4.914773 11 H 3.337164 3.681453 1.093278 2.177878 4.294237 12 H 2.177823 1.093260 3.681433 3.337268 2.499365 13 C 2.873754 2.540245 1.557230 2.484911 3.877510 14 H 3.866967 3.289036 2.184361 3.438828 4.903945 15 H 3.286787 3.286045 2.176932 2.769136 4.145259 16 C 2.484979 1.557260 2.540041 2.873838 3.325976 17 H 3.438922 2.184447 3.288828 3.867064 4.252621 18 H 2.769268 2.176850 3.285873 3.286877 3.347588 19 C 3.282600 3.347016 3.348567 3.283574 3.817766 20 H 2.979119 3.506213 3.507356 2.979957 3.273300 21 O 2.962774 2.483625 3.479642 3.442695 3.496920 22 O 3.442010 3.478240 2.485426 2.963945 4.252315 23 H 4.358051 4.336084 4.337767 4.359061 4.818011 6 7 8 9 10 6 H 0.000000 7 C 3.884808 0.000000 8 H 4.915274 1.096986 0.000000 9 C 3.336204 1.551788 2.210410 0.000000 10 H 4.254718 2.210350 2.372990 1.097007 0.000000 11 H 2.499551 3.485993 4.192637 2.178067 2.499988 12 H 4.294323 2.175850 2.497294 3.484548 4.191023 13 C 3.325996 2.929544 3.318119 2.483779 2.705613 14 H 4.252563 3.303559 3.402606 2.699848 2.456782 15 H 3.347611 3.935413 4.379417 3.443727 3.692126 16 C 3.877739 2.482567 2.703976 2.928902 3.317452 17 H 4.904144 2.698618 2.454879 3.302452 3.401186 18 H 4.145598 3.442154 3.689925 3.934974 4.379026 19 C 3.819045 2.310723 3.103666 2.310760 3.103644 20 H 3.274431 2.919679 3.876334 2.919752 3.876389 21 O 4.253099 1.424685 2.043340 2.363189 3.100179 22 O 3.498555 2.363199 3.100323 1.424743 2.043440 23 H 4.819408 3.153495 3.716717 3.153526 3.716665 11 12 13 14 15 11 H 0.000000 12 H 4.773821 0.000000 13 C 2.200829 3.502966 0.000000 14 H 2.531712 4.190415 1.096523 0.000000 15 H 2.509331 4.179534 1.093149 1.757982 0.000000 16 C 3.502872 2.200782 1.555755 2.198957 2.199216 17 H 4.190195 2.531903 2.199050 2.335364 2.925239 18 H 4.179599 2.508952 2.199043 2.924997 2.340470 19 C 3.887442 3.885305 4.535862 4.966971 5.389871 20 H 4.016086 4.014463 4.789091 5.409764 5.484938 21 O 4.309298 2.760279 4.232222 4.660319 5.174951 22 O 2.762898 4.307515 3.788076 4.045813 4.628599 23 H 4.764205 4.761765 5.524395 5.842100 6.414649 16 17 18 19 20 16 C 0.000000 17 H 1.096524 0.000000 18 H 1.093148 1.757962 0.000000 19 C 4.535024 4.965860 5.388877 0.000000 20 H 4.788495 5.408995 5.484222 1.099734 0.000000 21 O 3.786917 4.044570 4.626934 1.414329 2.071785 22 O 4.231605 4.659227 5.174510 1.414324 2.071788 23 H 5.523437 5.840780 6.413483 1.097073 1.801782 21 22 23 21 O 0.000000 22 O 2.290827 0.000000 23 H 2.050883 2.050903 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.627119 -0.668686 1.477498 2 6 0 0.729651 -1.294141 0.107139 3 6 0 0.731726 1.294514 0.105971 4 6 0 0.628281 0.670697 1.476967 5 1 0 0.567374 -1.275645 2.375932 6 1 0 0.569199 1.278607 2.374802 7 6 0 -0.439169 -0.776355 -0.763996 8 1 0 -0.347791 -1.187928 -1.776734 9 6 0 -0.438914 0.775432 -0.765386 10 1 0 -0.347517 1.185061 -1.778932 11 1 0 0.713551 2.387137 0.139164 12 1 0 0.710171 -2.386683 0.141646 13 6 0 2.036956 0.776822 -0.567331 14 1 0 2.101943 1.166172 -1.590339 15 1 0 2.901099 1.168699 -0.024502 16 6 0 2.035555 -0.778932 -0.566829 17 1 0 2.099868 -1.169190 -1.589534 18 1 0 2.899113 -1.171770 -0.023766 19 6 0 -2.352278 0.000726 0.273113 20 1 0 -2.273622 0.001616 1.370031 21 8 0 -1.721471 -1.145236 -0.264642 22 8 0 -1.721109 1.145590 -0.266538 23 1 0 -3.406298 0.000620 -0.031205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0443307 1.1635801 1.0590995 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1362062732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.34D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000425 -0.000442 0.000235 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602456255 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0092 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 -0.000447935 -0.001024485 0.000707004 2 6 -0.000858534 0.000146698 -0.000038877 3 6 -0.000324929 0.000125139 -0.000434273 4 6 -0.000373376 0.001046955 0.000607302 5 1 0.000273590 -0.000064480 -0.000006151 6 1 0.000257991 0.000071668 -0.000003414 7 6 0.000345168 0.000517943 -0.000087662 8 1 0.000049375 -0.000109004 -0.000126527 9 6 -0.000077044 -0.000826024 0.000287308 10 1 0.000003182 0.000064657 -0.000064076 11 1 0.000108584 0.000046589 -0.000068361 12 1 0.000037614 -0.000012664 -0.000014755 13 6 0.000108239 0.000067120 -0.000062270 14 1 0.000048183 -0.000026195 -0.000043674 15 1 -0.000103639 0.000065109 0.000027205 16 6 -0.000003971 -0.000054645 0.000010746 17 1 0.000057500 0.000019037 -0.000044854 18 1 -0.000104904 -0.000051922 0.000018349 19 6 -0.000766017 0.000015111 -0.000239499 20 1 0.000280469 -0.000002952 0.000234373 21 8 0.000696787 -0.000349241 -0.000495570 22 8 0.000570870 0.000339918 -0.000516555 23 1 0.000222796 -0.000004334 0.000354232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046955 RMS 0.000348455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953870 RMS 0.000173516 Search for a local minimum. Step number 17 out of a maximum of 138 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 14 15 16 17 DE= -1.31D-04 DEPred=-1.16D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.4270D+00 3.2561D-01 Trust test= 1.12D+00 RLast= 1.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00598 0.00712 0.01293 0.01778 0.02109 Eigenvalues --- 0.02259 0.02563 0.02841 0.03329 0.03950 Eigenvalues --- 0.04618 0.04724 0.04861 0.05129 0.05181 Eigenvalues --- 0.05304 0.05418 0.05762 0.06720 0.07034 Eigenvalues --- 0.07190 0.07232 0.07862 0.07919 0.08002 Eigenvalues --- 0.08436 0.08833 0.09030 0.09572 0.10418 Eigenvalues --- 0.11701 0.11854 0.12251 0.12495 0.15777 Eigenvalues --- 0.15998 0.17218 0.17338 0.18952 0.22679 Eigenvalues --- 0.25332 0.28478 0.29440 0.31624 0.32464 Eigenvalues --- 0.32875 0.33061 0.33277 0.33835 0.34055 Eigenvalues --- 0.34902 0.34970 0.35258 0.35277 0.35662 Eigenvalues --- 0.36434 0.36824 0.36892 0.38692 0.40494 Eigenvalues --- 0.41132 0.42297 0.52204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.12397002D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13542 -0.14371 0.00829 Iteration 1 RMS(Cart)= 0.00339467 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85317 0.00068 -0.00035 0.00105 0.00070 2.85387 R2 2.53107 -0.00083 0.00089 -0.00185 -0.00096 2.53011 R3 2.05203 -0.00002 0.00005 -0.00010 -0.00005 2.05198 R4 2.92335 0.00095 -0.00036 0.00759 0.00722 2.93058 R5 2.06596 -0.00001 0.00000 0.00001 0.00000 2.06596 R6 2.94279 -0.00001 0.00041 -0.00028 0.00013 2.94292 R7 2.85310 0.00071 -0.00037 0.00128 0.00091 2.85401 R8 2.92700 0.00026 0.00035 -0.00322 -0.00286 2.92414 R9 2.06600 -0.00005 0.00000 -0.00010 -0.00010 2.06590 R10 2.94274 0.00000 0.00040 -0.00011 0.00029 2.94303 R11 2.05203 -0.00003 0.00005 -0.00011 -0.00006 2.05197 R12 2.07300 0.00007 0.00001 0.00011 0.00012 2.07312 R13 2.93245 0.00023 -0.00132 0.00137 0.00004 2.93250 R14 2.69226 0.00035 0.00076 0.00109 0.00185 2.69411 R15 2.07304 0.00003 0.00002 0.00000 0.00002 2.07306 R16 2.69237 0.00026 0.00078 0.00080 0.00158 2.69395 R17 2.07213 0.00005 0.00001 0.00025 0.00027 2.07239 R18 2.06575 0.00007 0.00014 0.00041 0.00055 2.06630 R19 2.93995 -0.00016 0.00016 -0.00055 -0.00039 2.93956 R20 2.07213 0.00005 0.00002 0.00024 0.00026 2.07239 R21 2.06575 0.00007 0.00014 0.00041 0.00055 2.06630 R22 2.07820 0.00022 0.00017 0.00079 0.00096 2.07916 R23 2.67270 -0.00017 -0.00013 -0.00028 -0.00041 2.67228 R24 2.67268 -0.00016 -0.00014 -0.00025 -0.00039 2.67230 R25 2.07317 0.00011 0.00016 0.00043 0.00059 2.07376 A1 1.99746 -0.00002 -0.00008 -0.00051 -0.00059 1.99687 A2 2.12132 0.00007 0.00031 0.00080 0.00110 2.12242 A3 2.16437 -0.00006 -0.00024 -0.00024 -0.00048 2.16389 A4 1.89773 0.00010 0.00030 -0.00004 0.00026 1.89799 A5 1.96506 -0.00001 0.00106 0.00024 0.00130 1.96636 A6 1.88884 0.00001 -0.00018 0.00052 0.00034 1.88918 A7 1.91644 -0.00006 -0.00159 -0.00012 -0.00171 1.91473 A8 1.85370 -0.00005 -0.00013 -0.00075 -0.00088 1.85282 A9 1.93824 0.00002 0.00049 0.00010 0.00059 1.93883 A10 1.89715 0.00020 0.00019 0.00160 0.00179 1.89894 A11 1.96516 0.00002 0.00109 -0.00008 0.00101 1.96617 A12 1.88882 -0.00007 -0.00018 0.00058 0.00040 1.88922 A13 1.91712 -0.00021 -0.00147 -0.00213 -0.00359 1.91353 A14 1.85337 0.00002 -0.00020 0.00027 0.00007 1.85344 A15 1.93832 0.00004 0.00051 -0.00015 0.00036 1.93868 A16 1.99720 0.00007 -0.00013 0.00025 0.00013 1.99733 A17 2.16452 -0.00011 -0.00021 -0.00068 -0.00089 2.16363 A18 2.12143 0.00004 0.00033 0.00046 0.00079 2.12222 A19 1.90854 0.00005 -0.00031 0.00123 0.00092 1.90946 A20 1.91250 -0.00020 0.00029 -0.00133 -0.00104 1.91146 A21 1.97796 0.00039 0.00034 0.00289 0.00324 1.98120 A22 1.95449 0.00001 0.00079 -0.00076 0.00003 1.95452 A23 1.87697 -0.00012 -0.00107 -0.00123 -0.00230 1.87467 A24 1.83318 -0.00014 -0.00002 -0.00087 -0.00090 1.83228 A25 1.91213 -0.00008 0.00022 -0.00026 -0.00005 1.91209 A26 1.90885 -0.00003 -0.00025 0.00036 0.00010 1.90895 A27 1.97809 0.00035 0.00037 0.00244 0.00282 1.98091 A28 1.95438 0.00002 0.00077 -0.00046 0.00032 1.95470 A29 1.83314 -0.00016 -0.00002 -0.00076 -0.00080 1.83234 A30 1.87702 -0.00010 -0.00106 -0.00135 -0.00241 1.87461 A31 1.91242 -0.00008 -0.00029 -0.00016 -0.00045 1.91197 A32 1.90573 0.00009 0.00039 0.00060 0.00099 1.90672 A33 1.90874 0.00004 -0.00008 0.00014 0.00006 1.90880 A34 1.86413 0.00002 -0.00016 0.00018 0.00002 1.86414 A35 1.93417 0.00007 0.00008 0.00033 0.00041 1.93458 A36 1.93803 -0.00014 0.00007 -0.00108 -0.00102 1.93701 A37 1.90894 -0.00003 -0.00004 -0.00046 -0.00050 1.90844 A38 1.91250 -0.00003 -0.00027 -0.00039 -0.00066 1.91184 A39 1.90558 0.00007 0.00036 0.00103 0.00139 1.90697 A40 1.93430 0.00004 0.00011 -0.00005 0.00006 1.93436 A41 1.93779 -0.00007 0.00002 -0.00038 -0.00036 1.93743 A42 1.86409 0.00001 -0.00017 0.00028 0.00011 1.86420 A43 1.92623 0.00015 0.00041 0.00138 0.00180 1.92803 A44 1.92625 0.00014 0.00041 0.00133 0.00175 1.92800 A45 1.92346 -0.00035 -0.00060 -0.00267 -0.00327 1.92019 A46 1.88784 -0.00007 -0.00051 -0.00124 -0.00180 1.88604 A47 1.89965 0.00006 0.00014 0.00064 0.00080 1.90045 A48 1.89969 0.00006 0.00015 0.00058 0.00074 1.90043 A49 1.90172 0.00013 -0.00049 -0.00063 -0.00118 1.90054 A50 1.90171 0.00018 -0.00050 -0.00059 -0.00115 1.90057 D1 -0.99812 0.00001 0.00033 0.00118 0.00152 -0.99660 D2 -3.12581 0.00002 0.00144 0.00121 0.00266 -3.12316 D3 1.00829 0.00000 0.00024 0.00056 0.00080 1.00909 D4 2.15245 -0.00010 0.00047 -0.00471 -0.00424 2.14821 D5 0.02475 -0.00009 0.00157 -0.00468 -0.00311 0.02165 D6 -2.12433 -0.00011 0.00037 -0.00533 -0.00496 -2.12929 D7 0.00013 0.00002 0.00002 -0.00037 -0.00035 -0.00022 D8 -3.13281 -0.00008 0.00005 -0.00479 -0.00474 -3.13754 D9 3.13250 0.00014 -0.00011 0.00569 0.00558 3.13808 D10 -0.00044 0.00004 -0.00008 0.00127 0.00119 0.00075 D11 3.09561 -0.00012 0.00079 -0.00118 -0.00039 3.09521 D12 0.94722 -0.00004 -0.00019 -0.00017 -0.00036 0.94686 D13 -1.09392 0.00002 -0.00057 0.00001 -0.00055 -1.09447 D14 -1.03056 -0.00010 0.00128 -0.00099 0.00028 -1.03028 D15 3.10423 -0.00002 0.00030 0.00002 0.00032 3.10455 D16 1.06310 0.00004 -0.00008 0.00020 0.00013 1.06323 D17 1.06649 -0.00015 0.00091 -0.00137 -0.00046 1.06603 D18 -1.08190 -0.00007 -0.00006 -0.00037 -0.00043 -1.08233 D19 -3.12303 -0.00001 -0.00044 -0.00019 -0.00062 -3.12365 D20 -0.95491 0.00001 -0.00022 -0.00089 -0.00111 -0.95602 D21 -3.07853 -0.00001 -0.00015 -0.00030 -0.00045 -3.07897 D22 1.16865 -0.00005 0.00001 -0.00100 -0.00100 1.16765 D23 1.08018 0.00010 -0.00003 -0.00107 -0.00110 1.07909 D24 -1.04343 0.00008 0.00005 -0.00048 -0.00043 -1.04386 D25 -3.07944 0.00004 0.00020 -0.00118 -0.00098 -3.08042 D26 -3.12016 0.00000 -0.00175 -0.00162 -0.00337 -3.12353 D27 1.03941 -0.00002 -0.00168 -0.00102 -0.00271 1.03671 D28 -0.99660 -0.00006 -0.00153 -0.00173 -0.00326 -0.99985 D29 0.99696 0.00011 -0.00056 0.00225 0.00169 0.99866 D30 -2.15304 0.00021 -0.00059 0.00654 0.00596 -2.14709 D31 3.12519 -0.00001 -0.00157 0.00062 -0.00094 3.12425 D32 -0.02481 0.00009 -0.00160 0.00492 0.00332 -0.02150 D33 -1.00874 0.00001 -0.00033 0.00080 0.00047 -1.00828 D34 2.12443 0.00011 -0.00036 0.00509 0.00473 2.12916 D35 -0.94706 0.00005 0.00023 -0.00050 -0.00027 -0.94733 D36 -3.09529 0.00009 -0.00071 0.00000 -0.00070 -3.09599 D37 1.09387 0.00001 0.00058 -0.00012 0.00044 1.09431 D38 -3.10427 0.00003 -0.00030 -0.00008 -0.00037 -3.10465 D39 1.03068 0.00007 -0.00124 0.00042 -0.00081 1.02987 D40 -1.06335 -0.00001 0.00005 0.00030 0.00034 -1.06301 D41 1.08158 0.00007 0.00001 0.00109 0.00111 1.08269 D42 -1.06665 0.00012 -0.00093 0.00160 0.00068 -1.06597 D43 3.12251 0.00004 0.00036 0.00148 0.00182 3.12433 D44 3.07883 0.00004 0.00022 -0.00070 -0.00048 3.07835 D45 -1.16827 0.00007 0.00008 -0.00023 -0.00015 -1.16842 D46 0.95555 -0.00003 0.00035 -0.00110 -0.00075 0.95481 D47 1.04458 -0.00017 0.00019 -0.00298 -0.00279 1.04179 D48 3.08067 -0.00014 0.00005 -0.00251 -0.00246 3.07820 D49 -1.07870 -0.00023 0.00032 -0.00337 -0.00305 -1.08175 D50 -1.03893 0.00004 0.00179 -0.00050 0.00129 -1.03764 D51 0.99716 0.00008 0.00165 -0.00003 0.00162 0.99878 D52 3.12098 -0.00002 0.00193 -0.00089 0.00103 3.12201 D53 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D54 2.12110 -0.00008 0.00034 -0.00001 0.00032 2.12143 D55 -2.13014 -0.00028 -0.00055 -0.00229 -0.00284 -2.13299 D56 -2.12094 0.00006 -0.00033 -0.00011 -0.00045 -2.12139 D57 0.00012 -0.00001 0.00001 -0.00015 -0.00014 -0.00002 D58 2.03206 -0.00021 -0.00088 -0.00243 -0.00331 2.02875 D59 2.13029 0.00028 0.00055 0.00224 0.00279 2.13308 D60 -2.03184 0.00020 0.00089 0.00221 0.00310 -2.02874 D61 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00003 D62 1.88138 -0.00021 -0.00191 -0.00670 -0.00860 1.87278 D63 -2.29024 0.00001 -0.00282 -0.00419 -0.00701 -2.29725 D64 -0.20573 -0.00010 -0.00244 -0.00611 -0.00855 -0.21428 D65 -1.88116 0.00011 0.00198 0.00570 0.00768 -1.87348 D66 0.20556 0.00010 0.00243 0.00624 0.00866 0.21423 D67 2.28996 0.00000 0.00280 0.00466 0.00746 2.29741 D68 -0.00028 -0.00002 -0.00006 0.00089 0.00083 0.00055 D69 2.11014 -0.00005 -0.00036 0.00008 -0.00028 2.10985 D70 -2.10431 -0.00005 -0.00050 0.00015 -0.00034 -2.10465 D71 -2.11039 0.00001 0.00030 0.00079 0.00109 -2.10929 D72 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00001 D73 2.06878 -0.00002 -0.00013 0.00005 -0.00008 2.06869 D74 2.10394 0.00002 0.00041 0.00105 0.00146 2.10540 D75 -2.06882 0.00000 0.00011 0.00023 0.00034 -2.06848 D76 -0.00008 0.00000 -0.00002 0.00031 0.00028 0.00020 D77 -1.76597 -0.00006 0.00361 0.00863 0.01225 -1.75372 D78 0.34290 0.00016 0.00404 0.01031 0.01434 0.35724 D79 2.40429 0.00023 0.00401 0.01066 0.01466 2.41895 D80 1.76603 0.00006 -0.00361 -0.00866 -0.01228 1.75376 D81 -0.34283 -0.00017 -0.00404 -0.01037 -0.01440 -0.35723 D82 -2.40420 -0.00024 -0.00400 -0.01076 -0.01476 -2.41895 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.022953 0.001800 NO RMS Displacement 0.003396 0.001200 NO Predicted change in Energy=-2.008018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605282 0.669669 1.472629 2 6 0 -0.718434 1.294700 0.102505 3 6 0 -0.716971 -1.293172 0.100975 4 6 0 -0.604380 -0.669205 1.471713 5 1 0 -0.534841 1.276019 2.370665 6 1 0 -0.533781 -1.276452 2.369126 7 6 0 0.446550 0.775743 -0.779798 8 1 0 0.347725 1.186238 -1.792343 9 6 0 0.445770 -0.776068 -0.779393 10 1 0 0.346521 -1.187164 -1.791617 11 1 0 -0.696005 -2.385737 0.132672 12 1 0 -0.697908 2.387287 0.134903 13 6 0 -2.027579 -0.777160 -0.563466 14 1 0 -2.098410 -1.166559 -1.586218 15 1 0 -2.888376 -1.169819 -0.015325 16 6 0 -2.028750 0.778389 -0.562149 17 1 0 -2.100182 1.169181 -1.584326 18 1 0 -2.889888 1.169250 -0.013256 19 6 0 2.364692 -0.000917 0.247497 20 1 0 2.285191 -0.000607 1.344864 21 8 0 1.735449 1.143777 -0.294200 22 8 0 1.734186 -1.145209 -0.293601 23 1 0 3.420223 -0.001594 -0.052678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510201 0.000000 3 C 2.397218 2.587872 0.000000 4 C 1.338875 2.396802 1.510277 0.000000 5 H 1.085859 2.275655 3.432988 2.144025 0.000000 6 H 2.143877 3.432563 2.275598 1.085856 2.552472 7 C 2.488178 1.550794 2.531788 2.874306 3.337487 8 H 3.440219 2.176903 3.296317 3.873401 4.256479 9 C 2.875147 2.534008 1.547389 2.486306 3.885296 10 H 3.874153 3.298707 2.173512 3.438287 4.916163 11 H 3.337548 3.680629 1.093226 2.178971 4.294537 12 H 2.179060 1.093261 3.680665 3.337357 2.502027 13 C 2.874357 2.539681 1.557384 2.485780 3.879811 14 H 3.867520 3.288451 2.184268 3.439539 4.905901 15 H 3.287893 3.285785 2.178013 2.771016 4.149000 16 C 2.485639 1.557327 2.540052 2.874187 3.328783 17 H 3.439362 2.184120 3.288874 3.867358 4.254839 18 H 2.770715 2.178152 3.286052 3.287642 3.352719 19 C 3.281978 3.347434 3.344852 3.280351 3.813882 20 H 2.969920 3.499005 3.497279 2.968625 3.261076 21 O 2.970772 2.490321 3.479835 3.446760 3.503314 22 O 3.447675 3.482155 2.487118 2.968469 4.255484 23 H 4.356816 4.339694 4.336838 4.355101 4.811176 6 7 8 9 10 6 H 0.000000 7 C 3.884363 0.000000 8 H 4.915254 1.097050 0.000000 9 C 3.335128 1.551812 2.210503 0.000000 10 H 4.253785 2.210608 2.373402 1.097017 0.000000 11 H 2.501711 3.483245 4.189757 2.174063 2.495261 12 H 4.294378 2.177966 2.500029 3.485793 4.192733 13 C 3.328787 2.929099 3.317701 2.482757 2.704220 14 H 4.254984 3.301465 3.400253 2.697462 2.453630 15 H 3.352774 3.935907 4.379629 3.443162 3.690538 16 C 3.879392 2.484852 2.706908 2.930321 3.319171 17 H 4.905560 2.699612 2.456789 3.303601 3.403187 18 H 4.148306 3.445903 3.694263 3.936729 4.380592 19 C 3.811751 2.310369 3.104583 2.310330 3.104542 20 H 3.259371 2.915049 3.873556 2.915010 3.873483 21 O 4.254436 1.425663 2.042550 2.363153 3.099139 22 O 3.500145 2.363145 3.099056 1.425579 2.042407 23 H 4.808799 3.158432 3.725268 3.158370 3.725202 11 12 13 14 15 11 H 0.000000 12 H 4.773026 0.000000 13 C 2.201186 3.502781 0.000000 14 H 2.531347 4.189688 1.096663 0.000000 15 H 2.511344 4.180158 1.093440 1.758341 0.000000 16 C 3.502954 2.201267 1.555550 2.199180 2.198520 17 H 4.190136 2.530989 2.199015 2.335741 2.924711 18 H 4.179994 2.512040 2.198822 2.925174 2.339070 19 C 3.881806 3.885320 4.533460 4.963921 5.387961 20 H 4.005719 4.008107 4.779618 5.400615 5.475670 21 O 4.307164 2.766166 4.233543 4.658910 5.177862 22 O 2.761603 4.310131 3.789349 4.044764 4.630996 23 H 4.760445 4.764551 5.526388 5.845016 6.415962 16 17 18 19 20 16 C 0.000000 17 H 1.096661 0.000000 18 H 1.093441 1.758378 0.000000 19 C 4.534884 4.965864 5.389609 0.000000 20 H 4.780546 5.401856 5.476723 1.100243 0.000000 21 O 3.791372 4.046868 4.633932 1.414110 2.073249 22 O 4.234624 4.660982 5.178549 1.414118 2.073231 23 H 5.528042 5.847353 6.417938 1.097385 1.800395 21 22 23 21 O 0.000000 22 O 2.288987 0.000000 23 H 2.051505 2.051492 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.630547 -0.670988 1.478037 2 6 0 0.733168 -1.294246 0.106277 3 6 0 0.729644 1.293623 0.107950 4 6 0 0.628578 0.667885 1.478779 5 1 0 0.567812 -1.278496 2.375862 6 1 0 0.564720 1.273974 2.377479 7 6 0 -0.439287 -0.775141 -0.765986 8 1 0 -0.348287 -1.184314 -1.779798 9 6 0 -0.439732 0.776669 -0.763674 10 1 0 -0.348954 1.189085 -1.776155 11 1 0 0.708069 2.386132 0.141162 12 1 0 0.713767 -2.386889 0.137492 13 6 0 2.035273 0.779477 -0.567647 14 1 0 2.097566 1.170187 -1.590455 15 1 0 2.900140 1.172153 -0.025964 16 6 0 2.037685 -0.776071 -0.568258 17 1 0 2.101201 -1.165551 -1.591458 18 1 0 2.903520 -1.166914 -0.026793 19 6 0 -2.349716 -0.001279 0.277662 20 1 0 -2.261390 -0.002872 1.374353 21 8 0 -1.723947 -1.144803 -0.270491 22 8 0 -1.724490 1.144181 -0.267079 23 1 0 -3.407629 -0.001080 -0.014012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0433868 1.1623049 1.0587980 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9714773272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000864 -0.000273 -0.000468 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602477629 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0092 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 -0.000081951 -0.000467267 0.000248570 2 6 0.000314251 -0.000061495 -0.000731820 3 6 -0.000614618 -0.000410109 -0.000034518 4 6 -0.000212141 0.000424745 0.000421156 5 1 0.000108459 0.000032621 -0.000038154 6 1 0.000134768 -0.000046051 -0.000042587 7 6 -0.000031929 0.000813534 0.000542785 8 1 -0.000170955 -0.000041006 0.000087847 9 6 0.000707693 -0.000272001 -0.000110657 10 1 -0.000091408 0.000118838 -0.000020264 11 1 -0.000164403 -0.000024429 0.000195302 12 1 -0.000038965 -0.000037344 0.000099576 13 6 -0.000037168 -0.000112143 -0.000007442 14 1 0.000025626 0.000030697 0.000040433 15 1 0.000129623 0.000014885 -0.000033945 16 6 0.000156468 0.000089171 -0.000134607 17 1 0.000009620 -0.000018259 0.000042453 18 1 0.000131739 -0.000038085 -0.000018697 19 6 -0.000450126 -0.000023864 0.000023305 20 1 0.000018057 0.000005075 -0.000056275 21 8 0.000027978 -0.000118388 -0.000295097 22 8 0.000242005 0.000134340 -0.000263993 23 1 -0.000112622 0.000006535 0.000086629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813534 RMS 0.000246097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638638 RMS 0.000116385 Search for a local minimum. Step number 18 out of a maximum of 138 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 14 15 16 17 18 DE= -2.14D-05 DEPred=-2.01D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 1.4270D+00 1.3401D-01 Trust test= 1.06D+00 RLast= 4.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00485 0.00604 0.01294 0.01462 0.02110 Eigenvalues --- 0.02270 0.02620 0.02827 0.03406 0.04009 Eigenvalues --- 0.04724 0.04806 0.04868 0.05116 0.05181 Eigenvalues --- 0.05301 0.05424 0.05786 0.06718 0.07035 Eigenvalues --- 0.07055 0.07798 0.07860 0.07909 0.08355 Eigenvalues --- 0.08606 0.08706 0.09321 0.10078 0.10431 Eigenvalues --- 0.11712 0.12130 0.12254 0.14013 0.15998 Eigenvalues --- 0.16249 0.17230 0.17544 0.18988 0.22449 Eigenvalues --- 0.25338 0.28480 0.29230 0.31492 0.32464 Eigenvalues --- 0.32882 0.33061 0.33334 0.33850 0.34049 Eigenvalues --- 0.34906 0.35013 0.35277 0.35278 0.36299 Eigenvalues --- 0.36426 0.36827 0.37167 0.39603 0.40495 Eigenvalues --- 0.41163 0.44443 0.51121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-5.69367186D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98547 0.24913 -0.36461 0.13001 Iteration 1 RMS(Cart)= 0.00326057 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85387 0.00038 0.00031 0.00075 0.00106 2.85493 R2 2.53011 -0.00019 0.00140 -0.00203 -0.00063 2.52947 R3 2.05198 -0.00001 0.00008 -0.00012 -0.00004 2.05194 R4 2.93058 -0.00057 -0.00123 -0.00266 -0.00389 2.92669 R5 2.06596 -0.00004 0.00003 -0.00012 -0.00009 2.06588 R6 2.94292 -0.00014 0.00005 -0.00015 -0.00010 2.94282 R7 2.85401 0.00033 0.00028 0.00056 0.00083 2.85484 R8 2.92414 0.00064 0.00040 0.00585 0.00626 2.93040 R9 2.06590 0.00003 0.00005 -0.00003 0.00002 2.06592 R10 2.94303 -0.00016 0.00002 -0.00029 -0.00027 2.94276 R11 2.05197 0.00000 0.00008 -0.00011 -0.00003 2.05194 R12 2.07312 -0.00008 0.00003 -0.00012 -0.00009 2.07303 R13 2.93250 0.00035 0.00019 0.00078 0.00098 2.93348 R14 2.69411 -0.00031 -0.00001 0.00054 0.00054 2.69465 R15 2.07306 -0.00002 0.00004 -0.00003 0.00001 2.07307 R16 2.69395 -0.00014 0.00003 0.00075 0.00079 2.69474 R17 2.07239 -0.00005 -0.00006 0.00010 0.00003 2.07243 R18 2.06630 -0.00012 0.00007 0.00003 0.00010 2.06640 R19 2.93956 0.00005 0.00052 -0.00058 -0.00006 2.93950 R20 2.07239 -0.00005 -0.00006 0.00010 0.00004 2.07243 R21 2.06630 -0.00013 0.00007 0.00003 0.00009 2.06640 R22 2.07916 -0.00006 0.00022 0.00020 0.00042 2.07957 R23 2.67228 -0.00015 -0.00049 0.00002 -0.00048 2.67180 R24 2.67230 -0.00017 -0.00049 0.00000 -0.00050 2.67180 R25 2.07376 -0.00013 0.00021 -0.00015 0.00006 2.07382 A1 1.99687 0.00009 0.00005 0.00026 0.00031 1.99719 A2 2.12242 -0.00009 0.00000 0.00000 0.00002 2.12243 A3 2.16389 0.00000 -0.00008 -0.00025 -0.00032 2.16356 A4 1.89799 0.00013 -0.00007 0.00145 0.00138 1.89936 A5 1.96636 -0.00002 0.00088 -0.00098 -0.00011 1.96625 A6 1.88918 -0.00004 0.00037 0.00011 0.00048 1.88966 A7 1.91473 -0.00008 -0.00150 -0.00010 -0.00159 1.91313 A8 1.85282 -0.00003 -0.00066 0.00041 -0.00026 1.85257 A9 1.93883 0.00004 0.00090 -0.00075 0.00014 1.93897 A10 1.89894 -0.00004 -0.00031 0.00016 -0.00015 1.89879 A11 1.96617 -0.00006 0.00093 -0.00074 0.00018 1.96635 A12 1.88922 0.00009 0.00037 0.00006 0.00043 1.88965 A13 1.91353 0.00018 -0.00120 0.00151 0.00031 1.91383 A14 1.85344 -0.00017 -0.00081 -0.00041 -0.00122 1.85222 A15 1.93868 -0.00001 0.00094 -0.00057 0.00037 1.93905 A16 1.99733 -0.00006 -0.00007 -0.00035 -0.00041 1.99692 A17 2.16363 0.00009 -0.00002 0.00009 0.00009 2.16372 A18 2.12222 -0.00003 0.00006 0.00027 0.00033 2.12255 A19 1.90946 -0.00011 -0.00075 0.00017 -0.00056 1.90890 A20 1.91146 0.00007 0.00039 -0.00024 0.00015 1.91161 A21 1.98120 0.00006 0.00091 0.00157 0.00248 1.98368 A22 1.95452 0.00001 -0.00034 0.00005 -0.00028 1.95424 A23 1.87467 0.00003 -0.00012 -0.00091 -0.00103 1.87364 A24 1.83228 -0.00005 -0.00009 -0.00065 -0.00075 1.83154 A25 1.91209 -0.00014 0.00022 -0.00105 -0.00083 1.91126 A26 1.90895 0.00002 -0.00062 0.00085 0.00025 1.90920 A27 1.98091 0.00014 0.00099 0.00191 0.00290 1.98381 A28 1.95470 -0.00001 -0.00038 -0.00020 -0.00057 1.95413 A29 1.83234 -0.00001 -0.00011 -0.00073 -0.00084 1.83150 A30 1.87461 0.00000 -0.00010 -0.00082 -0.00092 1.87368 A31 1.91197 0.00004 -0.00059 0.00015 -0.00044 1.91153 A32 1.90672 -0.00006 0.00038 0.00029 0.00066 1.90738 A33 1.90880 -0.00002 0.00015 -0.00042 -0.00027 1.90853 A34 1.86414 0.00001 -0.00019 0.00036 0.00017 1.86432 A35 1.93458 0.00000 0.00011 -0.00014 -0.00003 1.93455 A36 1.93701 0.00003 0.00012 -0.00020 -0.00008 1.93693 A37 1.90844 0.00010 0.00024 0.00006 0.00030 1.90874 A38 1.91184 -0.00006 -0.00055 0.00033 -0.00023 1.91161 A39 1.90697 -0.00003 0.00031 -0.00005 0.00026 1.90723 A40 1.93436 0.00006 0.00017 0.00015 0.00032 1.93468 A41 1.93743 -0.00010 0.00002 -0.00076 -0.00074 1.93669 A42 1.86420 0.00003 -0.00020 0.00028 0.00008 1.86429 A43 1.92803 -0.00001 0.00036 0.00096 0.00134 1.92937 A44 1.92800 0.00001 0.00037 0.00100 0.00138 1.92938 A45 1.92019 -0.00003 -0.00164 -0.00029 -0.00193 1.91826 A46 1.88604 0.00022 0.00033 -0.00159 -0.00128 1.88476 A47 1.90045 -0.00010 0.00030 -0.00008 0.00022 1.90067 A48 1.90043 -0.00010 0.00031 -0.00005 0.00027 1.90069 A49 1.90054 -0.00006 -0.00068 -0.00068 -0.00137 1.89917 A50 1.90057 -0.00015 -0.00069 -0.00071 -0.00141 1.89916 D1 -0.99660 -0.00010 -0.00001 -0.00164 -0.00164 -0.99824 D2 -3.12316 -0.00008 0.00135 -0.00188 -0.00052 -3.12368 D3 1.00909 -0.00009 -0.00063 -0.00035 -0.00097 1.00812 D4 2.14821 -0.00011 -0.00289 -0.00263 -0.00554 2.14267 D5 0.02165 -0.00009 -0.00153 -0.00288 -0.00442 0.01723 D6 -2.12929 -0.00010 -0.00351 -0.00134 -0.00487 -2.13416 D7 -0.00022 -0.00004 0.00005 0.00031 0.00036 0.00014 D8 -3.13754 -0.00007 -0.00318 -0.00203 -0.00519 3.14045 D9 3.13808 -0.00004 0.00305 0.00133 0.00436 -3.14075 D10 0.00075 -0.00006 -0.00019 -0.00100 -0.00119 -0.00044 D11 3.09521 -0.00005 -0.00066 0.00025 -0.00041 3.09480 D12 0.94686 -0.00003 -0.00002 0.00023 0.00021 0.94707 D13 -1.09447 -0.00005 -0.00073 0.00024 -0.00049 -1.09496 D14 -1.03028 -0.00004 -0.00059 -0.00009 -0.00067 -1.03095 D15 3.10455 -0.00002 0.00005 -0.00010 -0.00005 3.10450 D16 1.06323 -0.00004 -0.00065 -0.00010 -0.00075 1.06248 D17 1.06603 -0.00005 -0.00072 -0.00080 -0.00152 1.06451 D18 -1.08233 -0.00003 -0.00008 -0.00082 -0.00090 -1.08322 D19 -3.12365 -0.00005 -0.00078 -0.00081 -0.00160 -3.12525 D20 -0.95602 0.00008 0.00052 0.00067 0.00119 -0.95483 D21 -3.07897 -0.00002 0.00051 0.00024 0.00075 -3.07822 D22 1.16765 0.00000 0.00089 -0.00026 0.00063 1.16828 D23 1.07909 0.00019 0.00028 0.00261 0.00290 1.08198 D24 -1.04386 0.00009 0.00027 0.00218 0.00245 -1.04141 D25 -3.08042 0.00011 0.00065 0.00169 0.00233 -3.07809 D26 -3.12353 0.00010 -0.00142 0.00233 0.00090 -3.12263 D27 1.03671 0.00000 -0.00143 0.00190 0.00046 1.03717 D28 -0.99985 0.00002 -0.00106 0.00140 0.00034 -0.99951 D29 0.99866 -0.00010 -0.00050 -0.00111 -0.00162 0.99704 D30 -2.14709 -0.00007 0.00262 0.00116 0.00379 -2.14330 D31 3.12425 0.00006 -0.00163 0.00043 -0.00122 3.12303 D32 -0.02150 0.00009 0.00149 0.00270 0.00419 -0.01731 D33 -1.00828 0.00007 0.00043 -0.00075 -0.00032 -1.00860 D34 2.12916 0.00010 0.00355 0.00153 0.00508 2.13425 D35 -0.94733 0.00002 0.00012 0.00033 0.00046 -0.94687 D36 -3.09599 0.00010 0.00084 0.00071 0.00155 -3.09445 D37 1.09431 0.00000 0.00074 -0.00010 0.00065 1.09496 D38 -3.10465 0.00001 -0.00004 0.00018 0.00014 -3.10451 D39 1.02987 0.00009 0.00068 0.00055 0.00123 1.03110 D40 -1.06301 -0.00002 0.00058 -0.00026 0.00032 -1.06268 D41 1.08269 0.00002 -0.00003 0.00027 0.00024 1.08294 D42 -1.06597 0.00010 0.00069 0.00065 0.00133 -1.06464 D43 3.12433 -0.00001 0.00059 -0.00016 0.00043 3.12477 D44 3.07835 -0.00002 -0.00036 0.00056 0.00021 3.07855 D45 -1.16842 -0.00003 -0.00070 0.00124 0.00054 -1.16788 D46 0.95481 -0.00004 -0.00022 0.00091 0.00069 0.95550 D47 1.04179 0.00006 0.00025 0.00056 0.00080 1.04259 D48 3.07820 0.00006 -0.00009 0.00124 0.00114 3.07935 D49 -1.08175 0.00004 0.00038 0.00090 0.00129 -1.08046 D50 -1.03764 -0.00005 0.00167 -0.00070 0.00097 -1.03666 D51 0.99878 -0.00005 0.00133 -0.00002 0.00131 1.00009 D52 3.12201 -0.00007 0.00181 -0.00035 0.00146 3.12347 D53 0.00006 0.00001 0.00000 -0.00004 -0.00004 0.00002 D54 2.12143 -0.00006 -0.00085 0.00018 -0.00068 2.12075 D55 -2.13299 -0.00008 -0.00124 -0.00132 -0.00255 -2.13554 D56 -2.12139 0.00010 0.00087 -0.00012 0.00076 -2.12063 D57 -0.00002 0.00003 0.00002 0.00010 0.00012 0.00010 D58 2.02875 0.00001 -0.00037 -0.00140 -0.00175 2.02700 D59 2.13308 0.00008 0.00124 0.00132 0.00255 2.13563 D60 -2.02874 0.00001 0.00039 0.00153 0.00191 -2.02683 D61 0.00003 0.00000 0.00001 0.00004 0.00004 0.00007 D62 1.87278 0.00003 -0.00073 -0.00622 -0.00693 1.86585 D63 -2.29725 -0.00005 -0.00114 -0.00566 -0.00680 -2.30405 D64 -0.21428 -0.00005 -0.00165 -0.00637 -0.00800 -0.22227 D65 -1.87348 0.00015 0.00089 0.00701 0.00788 -1.86560 D66 0.21423 0.00005 0.00164 0.00631 0.00792 0.22215 D67 2.29741 0.00003 0.00108 0.00531 0.00639 2.30380 D68 0.00055 0.00004 -0.00013 -0.00071 -0.00084 -0.00029 D69 2.10985 0.00007 -0.00056 -0.00016 -0.00072 2.10913 D70 -2.10465 0.00008 -0.00069 -0.00020 -0.00089 -2.10554 D71 -2.10929 0.00000 0.00043 -0.00053 -0.00010 -2.10939 D72 0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 D73 2.06869 0.00004 -0.00013 -0.00002 -0.00015 2.06855 D74 2.10540 -0.00003 0.00051 -0.00075 -0.00024 2.10516 D75 -2.06848 0.00000 0.00008 -0.00021 -0.00013 -2.06861 D76 0.00020 0.00001 -0.00004 -0.00025 -0.00029 -0.00009 D77 -1.75372 0.00001 0.00200 0.00974 0.01174 -1.74198 D78 0.35724 0.00015 0.00287 0.01055 0.01344 0.37068 D79 2.41895 0.00011 0.00360 0.00956 0.01316 2.43211 D80 1.75376 0.00000 -0.00199 -0.00973 -0.01173 1.74203 D81 -0.35723 -0.00013 -0.00286 -0.01052 -0.01340 -0.37063 D82 -2.41895 -0.00009 -0.00359 -0.00950 -0.01308 -2.43204 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.021119 0.001800 NO RMS Displacement 0.003263 0.001200 NO Predicted change in Energy=-1.206467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603772 0.668591 1.472925 2 6 0 -0.717050 1.293521 0.102146 3 6 0 -0.718323 -1.294295 0.101940 4 6 0 -0.604525 -0.669948 1.472892 5 1 0 -0.528404 1.275140 2.370403 6 1 0 -0.529448 -1.276764 2.370217 7 6 0 0.445832 0.776497 -0.780453 8 1 0 0.344976 1.187440 -1.792563 9 6 0 0.446050 -0.775835 -0.781298 10 1 0 0.345401 -1.185599 -1.793928 11 1 0 -0.697531 -2.386874 0.133596 12 1 0 -0.695637 2.386052 0.134315 13 6 0 -2.028446 -0.777563 -0.562561 14 1 0 -2.099364 -1.167760 -1.585022 15 1 0 -2.889994 -1.168507 -0.014272 16 6 0 -2.027527 0.777953 -0.562646 17 1 0 -2.098004 1.168256 -1.585098 18 1 0 -2.888739 1.169727 -0.014423 19 6 0 2.361922 0.000087 0.248369 20 1 0 2.274015 -0.000461 1.345315 21 8 0 1.736717 1.144018 -0.298926 22 8 0 1.737058 -1.143486 -0.300055 23 1 0 3.420313 0.000402 -0.041695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510763 0.000000 3 C 2.397007 2.587816 0.000000 4 C 1.338539 2.397252 1.510718 0.000000 5 H 1.085840 2.276162 3.432782 2.143522 0.000000 6 H 2.143609 3.433031 2.276194 1.085842 2.551904 7 C 2.488177 1.548738 2.534177 2.876285 3.335517 8 H 3.439875 2.174644 3.298296 3.874873 4.254500 9 C 2.875764 2.532886 1.550701 2.489236 3.884492 10 H 3.874439 3.296958 2.176611 3.440983 4.915325 11 H 3.337433 3.680581 1.093235 2.179496 4.294445 12 H 2.179447 1.093215 3.680559 3.337548 2.502435 13 C 2.874763 2.539878 1.557240 2.486404 3.881494 14 H 3.867819 3.288652 2.183833 3.439942 4.907246 15 H 3.288388 3.285851 2.178413 2.771929 4.151529 16 C 2.486481 1.557275 2.539666 2.874851 3.331266 17 H 3.440044 2.183923 3.288431 3.867917 4.256883 18 H 2.772078 2.178335 3.285673 3.288487 3.357035 19 C 3.277465 3.342816 3.344365 3.278447 3.805624 20 H 2.957291 3.488026 3.489137 2.958121 3.245229 21 O 2.973781 2.490820 3.483286 3.451264 3.503324 22 O 3.450589 3.481870 2.492637 2.974994 4.255986 23 H 4.351299 4.337120 4.338799 4.352317 4.799535 6 7 8 9 10 6 H 0.000000 7 C 3.885070 0.000000 8 H 4.915857 1.097002 0.000000 9 C 3.336851 1.552333 2.210729 0.000000 10 H 4.256027 2.210665 2.373039 1.097021 0.000000 11 H 2.502613 3.485639 4.191972 2.177213 2.499223 12 H 4.294542 2.174952 2.496479 3.484154 4.190295 13 C 3.331274 2.929954 3.317721 2.484146 2.705163 14 H 4.256810 3.302346 3.400712 2.697908 2.453739 15 H 3.357035 3.936725 4.379251 3.445535 3.692593 16 C 3.881724 2.482930 2.703543 2.929275 3.316983 17 H 4.907444 2.696670 2.451849 3.301182 3.399187 18 H 4.151876 3.443950 3.690394 3.936258 4.378796 19 C 3.806916 2.309262 3.105363 2.309293 3.105348 20 H 3.246348 2.909435 3.870217 2.909493 3.870265 21 O 4.256760 1.425947 2.042004 2.363121 3.098049 22 O 3.505020 2.363130 3.098176 1.425996 2.042092 23 H 4.800946 3.161586 3.732599 3.161613 3.732560 11 12 13 14 15 11 H 0.000000 12 H 4.772926 0.000000 13 C 2.201330 3.502924 0.000000 14 H 2.530814 4.190006 1.096681 0.000000 15 H 2.512604 4.179972 1.093491 1.758509 0.000000 16 C 3.502823 2.201287 1.555516 2.199140 2.198470 17 H 4.189772 2.531016 2.199234 2.336017 2.924928 18 H 4.180037 2.512223 2.198294 2.924678 2.338234 19 C 3.882140 3.880013 4.531852 4.962687 5.386763 20 H 3.999165 3.997599 4.770226 5.392208 5.466242 21 O 4.310433 2.765265 4.235378 4.659815 5.180275 22 O 2.767904 4.308633 3.792339 4.045969 4.635937 23 H 4.763030 4.760603 5.528608 5.849213 6.417715 16 17 18 19 20 16 C 0.000000 17 H 1.096682 0.000000 18 H 1.093490 1.758489 0.000000 19 C 4.531013 4.961569 5.385774 0.000000 20 H 4.769644 5.391454 5.465552 1.100464 0.000000 21 O 3.791185 4.044739 4.634268 1.413857 2.074138 22 O 4.234735 4.658669 5.179820 1.413854 2.074144 23 H 5.527651 5.847888 6.416556 1.097419 1.799388 21 22 23 21 O 0.000000 22 O 2.287504 0.000000 23 H 2.051467 2.051481 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.629895 -0.668248 1.479760 2 6 0 0.730713 -1.293721 0.108255 3 6 0 0.732809 1.294094 0.107074 4 6 0 0.631074 0.670290 1.479221 5 1 0 0.562361 -1.274442 2.378101 6 1 0 0.564217 1.277461 2.376955 7 6 0 -0.439849 -0.776650 -0.764104 8 1 0 -0.348178 -1.187999 -1.776922 9 6 0 -0.439580 0.775683 -0.765525 10 1 0 -0.347858 1.185039 -1.779167 11 1 0 0.712649 2.386691 0.138507 12 1 0 0.709240 -2.386234 0.141021 13 6 0 2.036774 0.776694 -0.568922 14 1 0 2.098671 1.166491 -1.592122 15 1 0 2.903314 1.167563 -0.028504 16 6 0 2.035357 -0.778822 -0.568419 17 1 0 2.096566 -1.169525 -1.591315 18 1 0 2.901312 -1.170670 -0.027773 19 6 0 -2.346416 0.000758 0.281519 20 1 0 -2.248705 0.001683 1.377636 21 8 0 -1.726494 -1.143577 -0.270917 22 8 0 -1.726117 1.143927 -0.272895 23 1 0 -3.407358 0.000676 0.000930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0422155 1.1618420 1.0589785 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9046976883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000872 -0.000170 0.000471 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602486850 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0092 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 0.000001701 -0.000021310 0.000084696 2 6 -0.000130685 0.000305234 -0.000098555 3 6 0.000401524 -0.000032488 -0.000499827 4 6 0.000077328 0.000046078 -0.000014960 5 1 0.000001117 0.000083840 -0.000041499 6 1 -0.000014500 -0.000075628 -0.000039043 7 6 0.000545741 0.000156766 0.000029328 8 1 -0.000128471 -0.000055451 0.000062875 9 6 0.000121741 -0.000471216 0.000404591 10 1 -0.000175406 0.000009981 0.000124494 11 1 -0.000119496 0.000008459 0.000157261 12 1 -0.000192823 0.000027860 0.000213210 13 6 0.000105892 -0.000123008 -0.000100410 14 1 -0.000015227 0.000035802 0.000060055 15 1 0.000185491 0.000002720 -0.000028422 16 6 -0.000004992 0.000135836 -0.000026634 17 1 -0.000006024 -0.000042849 0.000058937 18 1 0.000184589 0.000010953 -0.000037064 19 6 -0.000064571 0.000013624 0.000188731 20 1 -0.000142162 -0.000002883 -0.000198048 21 8 -0.000136332 0.000077945 -0.000095708 22 8 -0.000256530 -0.000086691 -0.000114749 23 1 -0.000237906 -0.000003576 -0.000089258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545741 RMS 0.000166011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600407 RMS 0.000105978 Search for a local minimum. Step number 19 out of a maximum of 138 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 14 15 16 17 18 19 DE= -9.22D-06 DEPred=-1.21D-05 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 1.4270D+00 1.2226D-01 Trust test= 7.64D-01 RLast= 4.08D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00401 0.00605 0.01294 0.01397 0.02110 Eigenvalues --- 0.02267 0.02643 0.02771 0.03437 0.04038 Eigenvalues --- 0.04721 0.04746 0.04870 0.05107 0.05181 Eigenvalues --- 0.05315 0.05427 0.05839 0.06709 0.07048 Eigenvalues --- 0.07417 0.07838 0.07861 0.07950 0.08303 Eigenvalues --- 0.08656 0.08746 0.09980 0.10340 0.10422 Eigenvalues --- 0.11708 0.12169 0.12244 0.15952 0.15996 Eigenvalues --- 0.17225 0.17262 0.17889 0.19411 0.23175 Eigenvalues --- 0.25321 0.28485 0.28849 0.31656 0.32464 Eigenvalues --- 0.32886 0.33061 0.33264 0.33857 0.34081 Eigenvalues --- 0.34929 0.35024 0.35278 0.35283 0.36296 Eigenvalues --- 0.36396 0.36850 0.37144 0.39259 0.40497 Eigenvalues --- 0.41258 0.45591 0.52313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.30722819D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79156 0.33364 -0.11210 -0.09126 0.07815 Iteration 1 RMS(Cart)= 0.00113830 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85493 0.00003 0.00046 -0.00013 0.00033 2.85526 R2 2.52947 0.00016 -0.00001 0.00024 0.00023 2.52970 R3 2.05194 0.00001 0.00000 0.00003 0.00003 2.05197 R4 2.92669 0.00009 0.00134 0.00015 0.00150 2.92819 R5 2.06588 0.00003 0.00004 -0.00001 0.00003 2.06591 R6 2.94282 -0.00017 -0.00037 -0.00003 -0.00039 2.94243 R7 2.85484 0.00006 0.00053 -0.00011 0.00042 2.85526 R8 2.93040 -0.00060 -0.00180 -0.00065 -0.00245 2.92795 R9 2.06592 -0.00001 0.00001 -0.00002 -0.00001 2.06591 R10 2.94276 -0.00016 -0.00031 -0.00001 -0.00033 2.94243 R11 2.05194 0.00001 0.00000 0.00003 0.00003 2.05197 R12 2.07303 -0.00007 0.00004 -0.00013 -0.00009 2.07294 R13 2.93348 0.00033 0.00134 -0.00024 0.00110 2.93459 R14 2.69465 -0.00038 -0.00068 -0.00001 -0.00068 2.69396 R15 2.07307 -0.00010 0.00001 -0.00014 -0.00013 2.07294 R16 2.69474 -0.00047 -0.00076 -0.00003 -0.00078 2.69396 R17 2.07243 -0.00007 -0.00003 -0.00014 -0.00017 2.07226 R18 2.06640 -0.00016 -0.00005 -0.00028 -0.00033 2.06607 R19 2.93950 0.00012 0.00014 0.00015 0.00029 2.93979 R20 2.07243 -0.00007 -0.00003 -0.00014 -0.00017 2.07225 R21 2.06640 -0.00016 -0.00005 -0.00028 -0.00033 2.06607 R22 2.07957 -0.00019 0.00001 -0.00036 -0.00035 2.07922 R23 2.67180 -0.00006 -0.00014 -0.00002 -0.00016 2.67164 R24 2.67180 -0.00005 -0.00014 -0.00002 -0.00016 2.67164 R25 2.07382 -0.00021 0.00004 -0.00045 -0.00041 2.07341 A1 1.99719 -0.00003 -0.00003 0.00003 0.00000 1.99719 A2 2.12243 -0.00008 -0.00018 -0.00037 -0.00054 2.12189 A3 2.16356 0.00011 0.00020 0.00034 0.00054 2.16410 A4 1.89936 -0.00006 -0.00061 0.00021 -0.00041 1.89895 A5 1.96625 -0.00006 -0.00034 -0.00038 -0.00073 1.96552 A6 1.88966 0.00007 0.00038 -0.00022 0.00016 1.88983 A7 1.91313 0.00019 0.00079 0.00091 0.00170 1.91484 A8 1.85257 -0.00013 -0.00037 -0.00039 -0.00076 1.85181 A9 1.93897 -0.00002 0.00013 -0.00013 0.00000 1.93897 A10 1.89879 0.00003 -0.00014 0.00033 0.00019 1.89898 A11 1.96635 -0.00003 -0.00043 -0.00040 -0.00084 1.96551 A12 1.88965 -0.00001 0.00040 -0.00022 0.00019 1.88983 A13 1.91383 0.00004 0.00020 0.00075 0.00096 1.91479 A14 1.85222 -0.00005 -0.00007 -0.00032 -0.00039 1.85184 A15 1.93905 0.00001 0.00006 -0.00014 -0.00008 1.93896 A16 1.99692 0.00005 0.00019 0.00009 0.00028 1.99720 A17 2.16372 0.00006 0.00007 0.00031 0.00038 2.16409 A18 2.12255 -0.00011 -0.00028 -0.00039 -0.00067 2.12189 A19 1.90890 -0.00002 0.00007 -0.00067 -0.00059 1.90831 A20 1.91161 -0.00004 -0.00022 0.00012 -0.00010 1.91151 A21 1.98368 -0.00004 0.00017 0.00058 0.00074 1.98442 A22 1.95424 0.00000 -0.00101 0.00036 -0.00065 1.95359 A23 1.87364 0.00005 0.00096 -0.00018 0.00077 1.87441 A24 1.83154 0.00006 -0.00001 -0.00016 -0.00015 1.83138 A25 1.91126 0.00007 0.00008 0.00019 0.00027 1.91153 A26 1.90920 -0.00010 -0.00018 -0.00074 -0.00090 1.90830 A27 1.98381 -0.00008 0.00004 0.00055 0.00058 1.98439 A28 1.95413 0.00001 -0.00092 0.00039 -0.00053 1.95360 A29 1.83150 0.00004 0.00002 -0.00016 -0.00012 1.83138 A30 1.87368 0.00007 0.00092 -0.00019 0.00073 1.87442 A31 1.91153 -0.00001 -0.00006 0.00016 0.00011 1.91164 A32 1.90738 -0.00008 -0.00017 -0.00036 -0.00053 1.90685 A33 1.90853 0.00008 0.00025 0.00008 0.00033 1.90886 A34 1.86432 0.00002 0.00002 0.00001 0.00003 1.86435 A35 1.93455 0.00002 0.00005 -0.00002 0.00003 1.93458 A36 1.93693 -0.00003 -0.00011 0.00012 0.00001 1.93694 A37 1.90874 0.00001 0.00008 0.00003 0.00011 1.90885 A38 1.91161 0.00005 -0.00012 0.00014 0.00002 1.91163 A39 1.90723 -0.00010 -0.00004 -0.00033 -0.00037 1.90686 A40 1.93468 -0.00001 -0.00006 -0.00005 -0.00011 1.93457 A41 1.93669 0.00004 0.00010 0.00017 0.00027 1.93696 A42 1.86429 0.00001 0.00004 0.00002 0.00007 1.86435 A43 1.92937 -0.00008 -0.00023 0.00021 -0.00002 1.92934 A44 1.92938 -0.00009 -0.00024 0.00020 -0.00004 1.92933 A45 1.91826 0.00016 -0.00050 0.00106 0.00057 1.91883 A46 1.88476 0.00029 0.00079 -0.00066 0.00017 1.88493 A47 1.90067 -0.00014 0.00011 -0.00043 -0.00034 1.90034 A48 1.90069 -0.00014 0.00010 -0.00044 -0.00036 1.90034 A49 1.89917 -0.00023 0.00019 -0.00092 -0.00066 1.89851 A50 1.89916 -0.00018 0.00021 -0.00091 -0.00065 1.89851 D1 -0.99824 0.00007 0.00019 0.00058 0.00077 -0.99747 D2 -3.12368 -0.00009 -0.00016 -0.00047 -0.00063 -3.12430 D3 1.00812 -0.00008 -0.00037 0.00011 -0.00026 1.00786 D4 2.14267 0.00011 -0.00185 0.00122 -0.00063 2.14204 D5 0.01723 -0.00005 -0.00220 0.00017 -0.00203 0.01521 D6 -2.13416 -0.00004 -0.00240 0.00075 -0.00166 -2.13581 D7 0.00014 0.00002 -0.00011 -0.00003 -0.00014 0.00000 D8 3.14045 0.00007 -0.00174 0.00076 -0.00097 3.13948 D9 -3.14075 -0.00001 0.00200 -0.00069 0.00130 -3.13945 D10 -0.00044 0.00004 0.00037 0.00010 0.00047 0.00003 D11 3.09480 -0.00005 -0.00124 -0.00029 -0.00154 3.09327 D12 0.94707 -0.00001 0.00009 -0.00038 -0.00029 0.94678 D13 -1.09496 -0.00003 0.00015 -0.00062 -0.00048 -1.09544 D14 -1.03095 -0.00004 -0.00157 -0.00005 -0.00161 -1.03256 D15 3.10450 0.00000 -0.00023 -0.00013 -0.00036 3.10414 D16 1.06248 -0.00002 -0.00018 -0.00037 -0.00056 1.06192 D17 1.06451 -0.00003 -0.00120 0.00007 -0.00113 1.06338 D18 -1.08322 0.00001 0.00014 -0.00002 0.00012 -1.08310 D19 -3.12525 -0.00001 0.00019 -0.00026 -0.00008 -3.12532 D20 -0.95483 0.00005 0.00018 -0.00011 0.00007 -0.95477 D21 -3.07822 0.00003 0.00028 -0.00017 0.00011 -3.07811 D22 1.16828 0.00005 0.00032 -0.00009 0.00023 1.16851 D23 1.08198 -0.00006 -0.00054 -0.00018 -0.00072 1.08126 D24 -1.04141 -0.00008 -0.00044 -0.00024 -0.00067 -1.04208 D25 -3.07809 -0.00006 -0.00040 -0.00016 -0.00055 -3.07864 D26 -3.12263 0.00009 0.00027 0.00061 0.00087 -3.12176 D27 1.03717 0.00006 0.00036 0.00055 0.00092 1.03808 D28 -0.99951 0.00008 0.00040 0.00063 0.00104 -0.99848 D29 0.99704 0.00004 0.00082 -0.00031 0.00051 0.99755 D30 -2.14330 0.00000 0.00239 -0.00109 0.00131 -2.14199 D31 3.12303 0.00010 0.00070 0.00061 0.00130 3.12433 D32 -0.01731 0.00005 0.00227 -0.00017 0.00210 -0.01520 D33 -1.00860 0.00009 0.00076 0.00000 0.00076 -1.00783 D34 2.13425 0.00004 0.00233 -0.00077 0.00157 2.13581 D35 -0.94687 0.00002 -0.00030 0.00034 0.00004 -0.94683 D36 -3.09445 0.00002 0.00089 0.00022 0.00111 -3.09334 D37 1.09496 0.00006 -0.00019 0.00061 0.00043 1.09539 D38 -3.10451 0.00000 0.00021 0.00014 0.00034 -3.10417 D39 1.03110 0.00001 0.00140 0.00001 0.00141 1.03251 D40 -1.06268 0.00005 0.00032 0.00041 0.00073 -1.06195 D41 1.08294 0.00000 0.00006 0.00009 0.00015 1.08308 D42 -1.06464 0.00000 0.00126 -0.00004 0.00122 -1.06342 D43 3.12477 0.00004 0.00017 0.00036 0.00054 3.12531 D44 3.07855 0.00000 -0.00058 0.00009 -0.00049 3.07806 D45 -1.16788 -0.00003 -0.00069 -0.00001 -0.00069 -1.16857 D46 0.95550 -0.00007 -0.00077 -0.00004 -0.00080 0.95469 D47 1.04259 -0.00001 -0.00058 -0.00003 -0.00060 1.04199 D48 3.07935 -0.00004 -0.00068 -0.00012 -0.00081 3.07854 D49 -1.08046 -0.00008 -0.00076 -0.00016 -0.00092 -1.08138 D50 -1.03666 -0.00004 -0.00081 -0.00066 -0.00147 -1.03814 D51 1.00009 -0.00007 -0.00092 -0.00076 -0.00168 0.99841 D52 3.12347 -0.00011 -0.00100 -0.00079 -0.00179 3.12168 D53 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D54 2.12075 -0.00007 -0.00074 -0.00055 -0.00130 2.11945 D55 -2.13554 0.00003 -0.00010 -0.00067 -0.00076 -2.13630 D56 -2.12063 0.00005 0.00072 0.00052 0.00124 -2.11938 D57 0.00010 -0.00002 -0.00004 -0.00002 -0.00006 0.00003 D58 2.02700 0.00009 0.00061 -0.00015 0.00047 2.02747 D59 2.13563 -0.00004 0.00009 0.00065 0.00074 2.13637 D60 -2.02683 -0.00010 -0.00066 0.00011 -0.00057 -2.02739 D61 0.00007 0.00000 -0.00002 -0.00001 -0.00003 0.00004 D62 1.86585 -0.00003 0.00182 -0.00351 -0.00168 1.86418 D63 -2.30405 -0.00005 0.00271 -0.00412 -0.00141 -2.30546 D64 -0.22227 0.00000 0.00200 -0.00387 -0.00187 -0.22414 D65 -1.86560 -0.00006 -0.00211 0.00346 0.00134 -1.86426 D66 0.22215 0.00000 -0.00197 0.00390 0.00192 0.22407 D67 2.30380 0.00006 -0.00258 0.00417 0.00160 2.30540 D68 -0.00029 -0.00002 0.00026 0.00007 0.00033 0.00004 D69 2.10913 0.00004 0.00013 0.00024 0.00036 2.10949 D70 -2.10554 0.00007 0.00021 0.00035 0.00055 -2.10499 D71 -2.10939 -0.00008 0.00014 -0.00018 -0.00004 -2.10943 D72 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 D73 2.06855 0.00001 0.00008 0.00010 0.00018 2.06873 D74 2.10516 -0.00009 0.00015 -0.00026 -0.00011 2.10505 D75 -2.06861 -0.00003 0.00001 -0.00009 -0.00007 -2.06868 D76 -0.00009 0.00000 0.00009 0.00002 0.00012 0.00003 D77 -1.74198 0.00004 -0.00329 0.00656 0.00326 -1.73872 D78 0.37068 0.00007 -0.00324 0.00652 0.00330 0.37399 D79 2.43211 -0.00001 -0.00261 0.00539 0.00279 2.43490 D80 1.74203 -0.00005 0.00329 -0.00657 -0.00328 1.73875 D81 -0.37063 -0.00008 0.00322 -0.00653 -0.00333 -0.37396 D82 -2.43204 0.00000 0.00259 -0.00540 -0.00283 -2.43487 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.007421 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-3.782144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603580 0.669010 1.473230 2 6 0 -0.717269 1.294306 0.102461 3 6 0 -0.717475 -1.294182 0.101743 4 6 0 -0.603686 -0.669650 1.472854 5 1 0 -0.527177 1.275862 2.370438 6 1 0 -0.527404 -1.277010 2.369727 7 6 0 0.445969 0.776596 -0.780657 8 1 0 0.343769 1.186577 -1.792972 9 6 0 0.445799 -0.776321 -0.781022 10 1 0 0.343545 -1.185809 -1.793530 11 1 0 -0.697346 -2.386739 0.134455 12 1 0 -0.696938 2.386842 0.135758 13 6 0 -2.027231 -0.777478 -0.563099 14 1 0 -2.097789 -1.167355 -1.585609 15 1 0 -2.888477 -1.169014 -0.015104 16 6 0 -2.027126 0.778192 -0.562638 17 1 0 -2.097653 1.168676 -1.584919 18 1 0 -2.888298 1.169535 -0.014389 19 6 0 2.360581 -0.000307 0.248502 20 1 0 2.270088 -0.000532 1.345051 21 8 0 1.737105 1.143637 -0.300511 22 8 0 1.736831 -1.143872 -0.300993 23 1 0 3.419284 -0.000371 -0.039599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510936 0.000000 3 C 2.397514 2.588489 0.000000 4 C 1.338660 2.397499 1.510938 0.000000 5 H 1.085858 2.276003 3.433412 2.143951 0.000000 6 H 2.143946 3.433396 2.276000 1.085858 2.552872 7 C 2.488601 1.549530 2.533842 2.876059 3.335518 8 H 3.439974 2.174874 3.297022 3.874128 4.254468 9 C 2.876079 2.533923 1.549407 2.488525 3.884564 10 H 3.874161 3.297132 2.174757 3.439903 4.914937 11 H 3.337471 3.681237 1.093231 2.179100 4.294556 12 H 2.179104 1.093232 3.681239 3.337464 2.501377 13 C 2.875021 2.539933 1.557067 2.486606 3.882267 14 H 3.867996 3.288646 2.183692 3.440094 4.907793 15 H 3.288498 3.285713 2.177744 2.771940 4.152584 16 C 2.486597 1.557067 2.539946 2.875005 3.331734 17 H 3.440086 2.183688 3.288676 3.867990 4.257079 18 H 2.771907 2.177748 3.285706 3.288456 3.357617 19 C 3.276308 3.342231 3.342167 3.276268 3.803993 20 H 2.953419 3.484959 3.484951 2.953410 3.241186 21 O 2.974934 2.491794 3.482777 3.451396 3.504058 22 O 3.451367 3.482828 2.491668 2.974801 4.256452 23 H 4.349730 4.336754 4.336669 4.349682 4.797041 6 7 8 9 10 6 H 0.000000 7 C 3.884543 0.000000 8 H 4.914903 1.096955 0.000000 9 C 3.335421 1.552917 2.210751 0.000000 10 H 4.254360 2.210755 2.372386 1.096954 0.000000 11 H 2.501363 3.485870 4.191358 2.176769 2.498562 12 H 4.294551 2.176912 2.498741 3.485963 4.191491 13 C 3.331739 2.929026 3.315379 2.482613 2.702087 14 H 4.257091 3.301151 3.397823 2.696314 2.450241 15 H 3.357640 3.935733 4.376875 3.443578 3.689044 16 C 3.882240 2.482687 2.702155 2.929089 3.315491 17 H 4.907778 2.696400 2.450336 3.301274 3.398023 18 H 4.152519 3.443676 3.689160 3.935770 4.376962 19 C 3.803948 2.308352 3.105454 2.308356 3.105438 20 H 3.241191 2.906884 3.868737 2.906900 3.868740 21 O 4.256490 1.425585 2.042222 2.363176 3.097973 22 O 3.503888 2.363176 3.098002 1.425582 2.042222 23 H 4.796978 3.161242 3.733893 3.161237 3.733860 11 12 13 14 15 11 H 0.000000 12 H 4.773581 0.000000 13 C 2.201112 3.502999 0.000000 14 H 2.531157 4.190204 1.096590 0.000000 15 H 2.511230 4.179679 1.093317 1.758316 0.000000 16 C 3.503005 2.201116 1.555670 2.199231 2.198483 17 H 4.190236 2.531138 2.199225 2.336031 2.924810 18 H 4.179654 2.511262 2.198495 2.924841 2.338549 19 C 3.880590 3.880672 4.529413 4.960144 5.384047 20 H 3.995646 3.995646 4.765672 5.387820 5.461333 21 O 4.310371 2.767753 4.234367 4.658173 5.179364 22 O 2.767589 4.310444 3.790924 4.044144 4.634202 23 H 4.761479 4.761598 5.526524 5.847230 6.415151 16 17 18 19 20 16 C 0.000000 17 H 1.096590 0.000000 18 H 1.093317 1.758319 0.000000 19 C 4.529457 4.960222 5.384085 0.000000 20 H 4.765684 5.387850 5.461326 1.100277 0.000000 21 O 3.791002 4.044218 4.634316 1.413770 2.073902 22 O 4.234402 4.658284 5.179364 1.413772 2.073898 23 H 5.526582 5.847331 6.415209 1.097203 1.799419 21 22 23 21 O 0.000000 22 O 2.287509 0.000000 23 H 2.050989 2.050993 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.630286 -0.669343 1.479776 2 6 0 0.731635 -1.294253 0.107864 3 6 0 0.731535 1.294235 0.107849 4 6 0 0.630234 0.669318 1.479763 5 1 0 0.562078 -1.276446 2.377473 6 1 0 0.562002 1.276425 2.377456 7 6 0 -0.439608 -0.776442 -0.764548 8 1 0 -0.346527 -1.186136 -1.777859 9 6 0 -0.439621 0.776475 -0.764492 10 1 0 -0.346584 1.186250 -1.777773 11 1 0 0.711576 2.386780 0.141039 12 1 0 0.711733 -2.386801 0.141047 13 6 0 2.035279 0.777866 -0.568962 14 1 0 2.096534 1.168029 -1.591963 15 1 0 2.901405 1.169355 -0.028678 16 6 0 2.035359 -0.777804 -0.568923 17 1 0 2.096675 -1.168002 -1.591907 18 1 0 2.901503 -1.169194 -0.028598 19 6 0 -2.344916 -0.000044 0.282110 20 1 0 -2.244502 -0.000106 1.377795 21 8 0 -1.726303 -1.143765 -0.272835 22 8 0 -1.726298 1.143744 -0.272697 23 1 0 -3.406184 -0.000027 0.003604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0415755 1.1623366 1.0593767 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9558731946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000349 -0.000002 -0.000185 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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. SCF Done: E(RB3LYP) = -500.602491736 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0092 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 0.000045250 -0.000128536 -0.000028022 2 6 0.000116080 0.000005550 -0.000100882 3 6 0.000083320 -0.000022693 -0.000076243 4 6 0.000040458 0.000126838 -0.000021366 5 1 -0.000033878 0.000026336 -0.000015028 6 1 -0.000032824 -0.000026697 -0.000015151 7 6 0.000135827 0.000169190 0.000104670 8 1 -0.000049029 0.000006358 0.000048706 9 6 0.000162462 -0.000149243 0.000081968 10 1 -0.000046452 -0.000003662 0.000044916 11 1 -0.000087782 -0.000004176 0.000086495 12 1 -0.000083111 0.000001795 0.000082873 13 6 0.000022234 -0.000031739 -0.000015352 14 1 -0.000012355 0.000020594 0.000008152 15 1 0.000058445 -0.000005322 0.000000459 16 6 0.000030055 0.000031107 -0.000020314 17 1 -0.000012998 -0.000020056 0.000008170 18 1 0.000058493 0.000004429 0.000001040 19 6 0.000106018 -0.000001202 0.000183769 20 1 -0.000101449 0.000000337 -0.000101433 21 8 -0.000146957 0.000093437 -0.000098094 22 8 -0.000138341 -0.000092830 -0.000097715 23 1 -0.000113467 0.000000185 -0.000061619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183769 RMS 0.000076299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207150 RMS 0.000043016 Search for a local minimum. Step number 20 out of a maximum of 138 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 14 15 16 17 18 19 20 DE= -4.89D-06 DEPred=-3.78D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.4270D+00 3.7557D-02 Trust test= 1.29D+00 RLast= 1.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00444 0.00605 0.01295 0.01545 0.02110 Eigenvalues --- 0.02220 0.02648 0.02661 0.03444 0.04044 Eigenvalues --- 0.04523 0.04732 0.04872 0.05100 0.05182 Eigenvalues --- 0.05308 0.05426 0.05850 0.06719 0.07045 Eigenvalues --- 0.07279 0.07842 0.07863 0.07954 0.08310 Eigenvalues --- 0.08660 0.08762 0.09672 0.10419 0.10436 Eigenvalues --- 0.11708 0.12179 0.12249 0.15645 0.15997 Eigenvalues --- 0.17235 0.17271 0.18575 0.20616 0.22829 Eigenvalues --- 0.24843 0.28171 0.28496 0.31615 0.32464 Eigenvalues --- 0.32867 0.33061 0.33245 0.33840 0.34088 Eigenvalues --- 0.34887 0.34941 0.35278 0.35280 0.35956 Eigenvalues --- 0.36395 0.36862 0.37613 0.38476 0.40501 Eigenvalues --- 0.41312 0.42411 0.52445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.77541646D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45521 -0.34319 -0.19528 0.06533 0.01793 Iteration 1 RMS(Cart)= 0.00098959 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85526 -0.00002 0.00027 -0.00013 0.00013 2.85539 R2 2.52970 -0.00006 -0.00001 -0.00028 -0.00029 2.52941 R3 2.05197 0.00000 0.00001 0.00000 0.00001 2.05198 R4 2.92819 -0.00013 -0.00031 -0.00012 -0.00043 2.92775 R5 2.06591 0.00000 0.00001 0.00000 0.00001 2.06592 R6 2.94243 -0.00006 -0.00026 0.00012 -0.00014 2.94229 R7 2.85526 -0.00002 0.00026 -0.00013 0.00013 2.85539 R8 2.92795 -0.00008 -0.00022 -0.00015 -0.00037 2.92758 R9 2.06591 0.00001 0.00001 0.00000 0.00001 2.06592 R10 2.94243 -0.00006 -0.00026 0.00012 -0.00014 2.94229 R11 2.05197 0.00000 0.00001 0.00000 0.00001 2.05198 R12 2.07294 -0.00004 -0.00006 -0.00006 -0.00012 2.07283 R13 2.93459 0.00017 0.00081 0.00006 0.00087 2.93546 R14 2.69396 -0.00021 -0.00052 0.00005 -0.00047 2.69350 R15 2.07294 -0.00004 -0.00006 -0.00006 -0.00012 2.07283 R16 2.69396 -0.00020 -0.00051 0.00005 -0.00046 2.69350 R17 2.07226 -0.00001 -0.00010 0.00006 -0.00004 2.07221 R18 2.06607 -0.00004 -0.00020 0.00010 -0.00010 2.06597 R19 2.93979 0.00000 0.00014 -0.00014 0.00000 2.93979 R20 2.07225 -0.00001 -0.00010 0.00006 -0.00004 2.07221 R21 2.06607 -0.00004 -0.00020 0.00010 -0.00010 2.06597 R22 2.07922 -0.00009 -0.00022 -0.00013 -0.00035 2.07888 R23 2.67164 0.00005 -0.00008 0.00036 0.00028 2.67192 R24 2.67164 0.00004 -0.00008 0.00036 0.00028 2.67192 R25 2.07341 -0.00009 -0.00025 -0.00013 -0.00037 2.07304 A1 1.99719 0.00002 0.00009 -0.00001 0.00009 1.99727 A2 2.12189 -0.00004 -0.00038 -0.00002 -0.00040 2.12149 A3 2.16410 0.00002 0.00028 0.00003 0.00032 2.16442 A4 1.89895 0.00000 -0.00010 0.00038 0.00028 1.89924 A5 1.96552 -0.00001 -0.00060 -0.00011 -0.00072 1.96480 A6 1.88983 -0.00001 0.00013 -0.00032 -0.00019 1.88963 A7 1.91484 0.00004 0.00096 0.00025 0.00121 1.91605 A8 1.85181 -0.00001 -0.00029 0.00010 -0.00019 1.85162 A9 1.93897 -0.00001 -0.00010 -0.00028 -0.00037 1.93859 A10 1.89898 0.00000 -0.00011 0.00039 0.00028 1.89926 A11 1.96551 -0.00001 -0.00060 -0.00012 -0.00072 1.96480 A12 1.88983 0.00000 0.00013 -0.00032 -0.00019 1.88964 A13 1.91479 0.00005 0.00097 0.00025 0.00123 1.91602 A14 1.85184 -0.00001 -0.00030 0.00010 -0.00020 1.85164 A15 1.93896 -0.00002 -0.00009 -0.00028 -0.00037 1.93859 A16 1.99720 0.00002 0.00009 -0.00001 0.00008 1.99728 A17 2.16409 0.00002 0.00029 0.00003 0.00032 2.16442 A18 2.12189 -0.00004 -0.00038 -0.00002 -0.00040 2.12149 A19 1.90831 -0.00002 -0.00037 -0.00001 -0.00037 1.90794 A20 1.91151 -0.00001 0.00002 -0.00008 -0.00006 1.91145 A21 1.98442 -0.00003 0.00030 0.00024 0.00054 1.98495 A22 1.95359 0.00002 -0.00045 0.00031 -0.00014 1.95345 A23 1.87441 0.00001 0.00058 -0.00047 0.00012 1.87453 A24 1.83138 0.00003 -0.00008 0.00002 -0.00005 1.83133 A25 1.91153 -0.00002 0.00001 -0.00007 -0.00007 1.91147 A26 1.90830 -0.00001 -0.00036 -0.00001 -0.00037 1.90793 A27 1.98439 -0.00002 0.00031 0.00024 0.00054 1.98494 A28 1.95360 0.00002 -0.00045 0.00030 -0.00015 1.95345 A29 1.83138 0.00003 -0.00008 0.00002 -0.00005 1.83133 A30 1.87442 0.00001 0.00059 -0.00047 0.00011 1.87453 A31 1.91164 0.00002 0.00007 0.00015 0.00022 1.91186 A32 1.90685 -0.00004 -0.00030 -0.00005 -0.00035 1.90650 A33 1.90886 0.00001 0.00013 -0.00007 0.00006 1.90892 A34 1.86435 0.00000 0.00005 0.00003 0.00008 1.86443 A35 1.93458 0.00000 -0.00003 -0.00006 -0.00009 1.93449 A36 1.93694 0.00000 0.00007 0.00000 0.00007 1.93702 A37 1.90885 0.00001 0.00013 -0.00007 0.00006 1.90891 A38 1.91163 0.00002 0.00008 0.00015 0.00022 1.91186 A39 1.90686 -0.00004 -0.00031 -0.00005 -0.00035 1.90651 A40 1.93457 0.00000 -0.00003 -0.00006 -0.00009 1.93449 A41 1.93696 -0.00001 0.00007 0.00000 0.00007 1.93703 A42 1.86435 0.00001 0.00005 0.00003 0.00008 1.86443 A43 1.92934 -0.00005 -0.00007 -0.00015 -0.00022 1.92912 A44 1.92933 -0.00005 -0.00007 -0.00014 -0.00021 1.92912 A45 1.91883 0.00010 0.00039 0.00063 0.00102 1.91985 A46 1.88493 0.00011 0.00016 -0.00024 -0.00007 1.88486 A47 1.90034 -0.00005 -0.00021 -0.00006 -0.00027 1.90006 A48 1.90034 -0.00005 -0.00021 -0.00006 -0.00027 1.90007 A49 1.89851 -0.00009 -0.00029 -0.00043 -0.00071 1.89780 A50 1.89851 -0.00009 -0.00029 -0.00044 -0.00071 1.89780 D1 -0.99747 -0.00001 -0.00001 0.00019 0.00018 -0.99729 D2 -3.12430 -0.00005 -0.00077 -0.00032 -0.00109 -3.12539 D3 1.00786 -0.00002 -0.00033 0.00034 0.00000 1.00786 D4 2.14204 0.00003 -0.00065 0.00140 0.00074 2.14278 D5 0.01521 -0.00002 -0.00141 0.00089 -0.00052 0.01469 D6 -2.13581 0.00001 -0.00098 0.00154 0.00057 -2.13525 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13948 0.00003 -0.00067 0.00124 0.00057 3.14005 D9 -3.13945 -0.00004 0.00066 -0.00124 -0.00058 -3.14003 D10 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D11 3.09327 -0.00001 -0.00084 0.00013 -0.00071 3.09256 D12 0.94678 -0.00001 -0.00005 -0.00020 -0.00025 0.94653 D13 -1.09544 -0.00003 -0.00015 -0.00032 -0.00047 -1.09591 D14 -1.03256 0.00000 -0.00103 0.00040 -0.00063 -1.03319 D15 3.10414 0.00000 -0.00024 0.00007 -0.00017 3.10397 D16 1.06192 -0.00002 -0.00034 -0.00005 -0.00039 1.06153 D17 1.06338 0.00000 -0.00079 0.00026 -0.00053 1.06286 D18 -1.08310 0.00000 0.00000 -0.00006 -0.00007 -1.08317 D19 -3.12532 -0.00002 -0.00010 -0.00018 -0.00029 -3.12561 D20 -0.95477 0.00003 0.00029 -0.00027 0.00003 -0.95474 D21 -3.07811 0.00000 0.00020 -0.00025 -0.00005 -3.07816 D22 1.16851 0.00000 0.00027 -0.00034 -0.00008 1.16844 D23 1.08126 0.00002 0.00009 0.00007 0.00017 1.08143 D24 -1.04208 0.00000 0.00000 0.00009 0.00009 -1.04199 D25 -3.07864 0.00000 0.00007 0.00000 0.00006 -3.07858 D26 -3.12176 0.00006 0.00103 0.00028 0.00131 -3.12045 D27 1.03808 0.00003 0.00093 0.00030 0.00123 1.03931 D28 -0.99848 0.00004 0.00100 0.00021 0.00120 -0.99727 D29 0.99755 0.00000 -0.00001 -0.00019 -0.00020 0.99735 D30 -2.14199 -0.00003 0.00064 -0.00139 -0.00076 -2.14275 D31 3.12433 0.00005 0.00075 0.00033 0.00108 3.12541 D32 -0.01520 0.00002 0.00140 -0.00088 0.00052 -0.01468 D33 -1.00783 0.00002 0.00032 -0.00034 -0.00001 -1.00785 D34 2.13581 -0.00001 0.00098 -0.00154 -0.00057 2.13525 D35 -0.94683 0.00001 0.00006 0.00020 0.00026 -0.94657 D36 -3.09334 0.00002 0.00085 -0.00012 0.00073 -3.09261 D37 1.09539 0.00003 0.00015 0.00033 0.00049 1.09587 D38 -3.10417 0.00000 0.00024 -0.00007 0.00017 -3.10400 D39 1.03251 0.00000 0.00104 -0.00040 0.00064 1.03315 D40 -1.06195 0.00002 0.00034 0.00006 0.00040 -1.06155 D41 1.08308 0.00000 0.00000 0.00007 0.00007 1.08315 D42 -1.06342 0.00000 0.00079 -0.00026 0.00053 -1.06289 D43 3.12531 0.00002 0.00010 0.00020 0.00029 3.12560 D44 3.07806 0.00000 -0.00020 0.00025 0.00006 3.07812 D45 -1.16857 -0.00001 -0.00026 0.00035 0.00009 -1.16848 D46 0.95469 -0.00003 -0.00028 0.00028 -0.00001 0.95469 D47 1.04199 0.00001 0.00002 -0.00009 -0.00007 1.04192 D48 3.07854 0.00001 -0.00004 0.00001 -0.00004 3.07850 D49 -1.08138 -0.00001 -0.00006 -0.00007 -0.00013 -1.08151 D50 -1.03814 -0.00003 -0.00092 -0.00030 -0.00122 -1.03936 D51 0.99841 -0.00004 -0.00099 -0.00021 -0.00119 0.99722 D52 3.12168 -0.00006 -0.00101 -0.00028 -0.00129 3.12039 D53 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 D54 2.11945 -0.00002 -0.00075 0.00014 -0.00062 2.11883 D55 -2.13630 0.00002 -0.00033 -0.00026 -0.00059 -2.13688 D56 -2.11938 0.00002 0.00075 -0.00014 0.00060 -2.11878 D57 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 D58 2.02747 0.00004 0.00042 -0.00040 0.00002 2.02750 D59 2.13637 -0.00002 0.00032 0.00025 0.00057 2.13694 D60 -2.02739 -0.00004 -0.00043 0.00039 -0.00004 -2.02744 D61 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D62 1.86418 0.00000 -0.00055 -0.00141 -0.00195 1.86222 D63 -2.30546 -0.00004 -0.00041 -0.00159 -0.00200 -2.30747 D64 -0.22414 0.00000 -0.00069 -0.00145 -0.00214 -0.22628 D65 -1.86426 0.00001 0.00057 0.00141 0.00197 -1.86229 D66 0.22407 0.00000 0.00069 0.00147 0.00216 0.22623 D67 2.30540 0.00004 0.00042 0.00160 0.00202 2.30742 D68 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00003 D69 2.10949 0.00004 0.00016 0.00010 0.00025 2.10975 D70 -2.10499 0.00004 0.00025 0.00010 0.00035 -2.10464 D71 -2.10943 -0.00003 -0.00016 -0.00011 -0.00027 -2.10970 D72 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D73 2.06873 0.00001 0.00009 0.00000 0.00009 2.06882 D74 2.10505 -0.00004 -0.00025 -0.00011 -0.00036 2.10469 D75 -2.06868 -0.00001 -0.00009 -0.00001 -0.00010 -2.06877 D76 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D77 -1.73872 0.00004 0.00126 0.00286 0.00413 -1.73459 D78 0.37399 0.00002 0.00124 0.00244 0.00369 0.37767 D79 2.43490 -0.00001 0.00096 0.00221 0.00317 2.43807 D80 1.73875 -0.00004 -0.00127 -0.00287 -0.00413 1.73462 D81 -0.37396 -0.00002 -0.00124 -0.00245 -0.00370 -0.37765 D82 -2.43487 0.00001 -0.00096 -0.00222 -0.00318 -2.43805 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008449 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-1.154851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602927 0.668929 1.473155 2 6 0 -0.716590 1.294366 0.102371 3 6 0 -0.716810 -1.294256 0.101662 4 6 0 -0.603040 -0.669578 1.472786 5 1 0 -0.527072 1.276073 2.370214 6 1 0 -0.527304 -1.277224 2.369515 7 6 0 0.446185 0.776832 -0.781056 8 1 0 0.343005 1.186648 -1.793270 9 6 0 0.446021 -0.776546 -0.781431 10 1 0 0.342782 -1.185854 -1.793844 11 1 0 -0.697693 -2.386806 0.135344 12 1 0 -0.697267 2.386895 0.136634 13 6 0 -2.026559 -0.777483 -0.562961 14 1 0 -2.097523 -1.167267 -1.585455 15 1 0 -2.887475 -1.169059 -0.014588 16 6 0 -2.026441 0.778189 -0.562514 17 1 0 -2.097364 1.168567 -1.584784 18 1 0 -2.887281 1.169592 -0.013897 19 6 0 2.359624 -0.000305 0.248612 20 1 0 2.265617 -0.000542 1.344681 21 8 0 1.737563 1.143735 -0.302187 22 8 0 1.737303 -1.143958 -0.302699 23 1 0 3.418767 -0.000360 -0.037108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511007 0.000000 3 C 2.397510 2.588622 0.000000 4 C 1.338506 2.397500 1.511009 0.000000 5 H 1.085861 2.275822 3.433500 2.143993 0.000000 6 H 2.143989 3.433489 2.275820 1.085861 2.553297 7 C 2.488724 1.549300 2.533999 2.876243 3.335712 8 H 3.439819 2.174350 3.296796 3.873977 4.254366 9 C 2.876256 2.534057 1.549210 2.488667 3.884974 10 H 3.873999 3.296876 2.174265 3.439766 4.914989 11 H 3.337099 3.681368 1.093236 2.178665 4.294233 12 H 2.178669 1.093237 3.681369 3.337095 2.500355 13 C 2.874823 2.539930 1.556991 2.486426 3.881890 14 H 3.867884 3.288672 2.183772 3.440060 4.907499 15 H 3.287969 3.285557 2.177378 2.771355 4.151802 16 C 2.486419 1.556991 2.539940 2.874812 3.331200 17 H 3.440055 2.183770 3.288697 3.867882 4.256687 18 H 2.771328 2.177380 3.285551 3.287936 3.356473 19 C 3.274765 3.340756 3.340710 3.274737 3.803071 20 H 2.948430 3.480472 3.480469 2.948425 3.237372 21 O 2.975764 2.491831 3.482936 3.452108 3.505398 22 O 3.452085 3.482972 2.491740 2.975665 4.257747 23 H 4.347742 4.335544 4.335483 4.347707 4.795219 6 7 8 9 10 6 H 0.000000 7 C 3.884961 0.000000 8 H 4.914965 1.096893 0.000000 9 C 3.335641 1.553378 2.211009 0.000000 10 H 4.254287 2.211011 2.372503 1.096892 0.000000 11 H 2.500345 3.486667 4.191918 2.177498 2.499328 12 H 4.294230 2.177600 2.499457 3.486733 4.192014 13 C 3.331204 2.928810 3.314560 2.482214 2.701040 14 H 4.256696 3.301065 3.397099 2.696059 2.449257 15 H 3.356494 3.935385 4.375965 3.443009 3.687899 16 C 3.881872 2.482266 2.701087 2.928856 3.314643 17 H 4.907490 2.696123 2.449325 3.301158 3.397251 18 H 4.151752 3.443078 3.687981 3.935411 4.376030 19 C 3.803039 2.307684 3.105623 2.307686 3.105609 20 H 3.237377 2.904032 3.866859 2.904043 3.866860 21 O 4.257776 1.425338 2.042049 2.363310 3.097974 22 O 3.505272 2.363312 3.097999 1.425337 2.042048 23 H 4.795174 3.161285 3.735426 3.161281 3.735399 11 12 13 14 15 11 H 0.000000 12 H 4.773701 0.000000 13 C 2.200781 3.502818 0.000000 14 H 2.531392 4.190271 1.096568 0.000000 15 H 2.510086 4.179077 1.093262 1.758309 0.000000 16 C 3.502823 2.200782 1.555672 2.199150 2.198495 17 H 4.190298 2.531377 2.199147 2.335834 2.924772 18 H 4.179058 2.510108 2.198502 2.924794 2.338651 19 C 3.880129 3.880186 4.527831 4.959008 5.382129 20 H 3.992238 3.992232 4.760831 5.383673 5.455952 21 O 4.311221 2.768828 4.234111 4.657831 5.179065 22 O 2.768710 4.311272 3.790607 4.043748 4.633812 23 H 4.761313 4.761398 5.525578 5.847093 6.413661 16 17 18 19 20 16 C 0.000000 17 H 1.096568 0.000000 18 H 1.093262 1.758311 0.000000 19 C 4.527863 4.959066 5.382153 0.000000 20 H 4.760838 5.383696 5.455942 1.100093 0.000000 21 O 3.790662 4.043802 4.633892 1.413919 2.073737 22 O 4.234138 4.657916 5.179063 1.413920 2.073735 23 H 5.525620 5.847169 6.413701 1.097005 1.799749 21 22 23 21 O 0.000000 22 O 2.287693 0.000000 23 H 2.050772 2.050774 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.630502 -0.669257 1.479796 2 6 0 0.731286 -1.294317 0.107832 3 6 0 0.731213 1.294305 0.107813 4 6 0 0.630464 0.669249 1.479783 5 1 0 0.563188 -1.276649 2.377369 6 1 0 0.563133 1.276648 2.377349 7 6 0 -0.439837 -0.776679 -0.764437 8 1 0 -0.346174 -1.186214 -1.777690 9 6 0 -0.439847 0.776699 -0.764399 10 1 0 -0.346218 1.186288 -1.777633 11 1 0 0.712295 2.386844 0.141965 12 1 0 0.712408 -2.386857 0.141984 13 6 0 2.034686 0.777856 -0.569286 14 1 0 2.095948 1.167920 -1.592300 15 1 0 2.900698 1.169384 -0.028962 16 6 0 2.034743 -0.777816 -0.569254 17 1 0 2.096052 -1.167914 -1.592252 18 1 0 2.900768 -1.169267 -0.028894 19 6 0 -2.343553 -0.000032 0.283460 20 1 0 -2.239201 -0.000076 1.378593 21 8 0 -1.726595 -1.143855 -0.273494 22 8 0 -1.726592 1.143838 -0.273397 23 1 0 -3.405346 -0.000020 0.007754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411730 1.1626392 1.0596532 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9894217547 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000107 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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. SCF Done: E(RB3LYP) = -500.602492998 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 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 0.000025398 0.000032734 -0.000037995 2 6 0.000019851 -0.000011905 0.000027420 3 6 -0.000004202 -0.000000601 0.000045851 4 6 0.000021846 -0.000033693 -0.000033283 5 1 -0.000020747 0.000002193 0.000003428 6 1 -0.000020028 -0.000002493 0.000003287 7 6 0.000029130 0.000077256 0.000017233 8 1 -0.000016076 0.000010873 0.000002958 9 6 0.000048220 -0.000063418 -0.000000055 10 1 -0.000014300 -0.000008923 0.000000119 11 1 0.000000754 -0.000002193 -0.000001137 12 1 0.000004092 0.000000677 -0.000003541 13 6 -0.000011775 0.000006192 -0.000001004 14 1 -0.000004350 0.000001303 0.000002599 15 1 0.000006392 -0.000002773 -0.000001912 16 6 -0.000006633 -0.000006736 -0.000004016 17 1 -0.000004699 -0.000001078 0.000002703 18 1 0.000006316 0.000002210 -0.000001599 19 6 0.000067073 -0.000000795 0.000087528 20 1 -0.000014463 0.000000187 -0.000022762 21 8 -0.000048304 -0.000020044 -0.000032566 22 8 -0.000042384 0.000020856 -0.000032166 23 1 -0.000021112 0.000000169 -0.000021091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087528 RMS 0.000025708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049971 RMS 0.000009830 Search for a local minimum. Step number 21 out of a maximum of 138 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 14 15 16 17 18 19 20 21 DE= -1.26D-06 DEPred=-1.15D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 1.4270D+00 3.5186D-02 Trust test= 1.09D+00 RLast= 1.17D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 ITU= 0 Eigenvalues --- 0.00442 0.00605 0.01295 0.01444 0.02110 Eigenvalues --- 0.02196 0.02634 0.02647 0.03444 0.04043 Eigenvalues --- 0.04524 0.04734 0.04873 0.05077 0.05183 Eigenvalues --- 0.05305 0.05425 0.05791 0.06616 0.07043 Eigenvalues --- 0.07216 0.07842 0.07864 0.07953 0.08232 Eigenvalues --- 0.08656 0.08787 0.09299 0.10411 0.10429 Eigenvalues --- 0.11706 0.12177 0.12255 0.15490 0.15997 Eigenvalues --- 0.17122 0.17236 0.18550 0.20487 0.22859 Eigenvalues --- 0.24939 0.27977 0.28496 0.31548 0.32464 Eigenvalues --- 0.32782 0.33061 0.33240 0.33571 0.33964 Eigenvalues --- 0.34881 0.34939 0.35278 0.35279 0.35988 Eigenvalues --- 0.36389 0.36862 0.37784 0.39013 0.40501 Eigenvalues --- 0.41311 0.41578 0.52680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.49138209D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16372 -0.21818 0.04014 0.00743 0.00691 Iteration 1 RMS(Cart)= 0.00018652 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85539 -0.00003 -0.00002 -0.00005 -0.00007 2.85532 R2 2.52941 0.00003 -0.00004 0.00009 0.00004 2.52945 R3 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R4 2.92775 -0.00002 -0.00015 0.00001 -0.00013 2.92762 R5 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R6 2.94229 0.00001 0.00000 0.00005 0.00005 2.94234 R7 2.85539 -0.00003 -0.00002 -0.00005 -0.00007 2.85532 R8 2.92758 0.00001 0.00000 0.00001 0.00001 2.92760 R9 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R10 2.94229 0.00001 0.00000 0.00005 0.00005 2.94234 R11 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R12 2.07283 0.00000 -0.00001 0.00002 0.00001 2.07283 R13 2.93546 0.00005 0.00007 0.00006 0.00013 2.93559 R14 2.69350 -0.00004 -0.00006 -0.00004 -0.00010 2.69340 R15 2.07283 0.00000 -0.00001 0.00002 0.00001 2.07283 R16 2.69350 -0.00003 -0.00006 -0.00004 -0.00009 2.69340 R17 2.07221 0.00000 0.00000 -0.00002 -0.00002 2.07220 R18 2.06597 -0.00001 0.00000 -0.00003 -0.00004 2.06593 R19 2.93979 0.00000 -0.00001 0.00001 0.00000 2.93979 R20 2.07221 0.00000 0.00000 -0.00002 -0.00002 2.07220 R21 2.06597 -0.00001 0.00000 -0.00003 -0.00004 2.06593 R22 2.07888 -0.00002 -0.00005 -0.00005 -0.00010 2.07878 R23 2.67192 0.00002 0.00006 -0.00002 0.00004 2.67196 R24 2.67192 0.00002 0.00006 -0.00002 0.00004 2.67196 R25 2.07304 -0.00002 -0.00004 -0.00004 -0.00008 2.07295 A1 1.99727 0.00001 0.00001 0.00001 0.00002 1.99729 A2 2.12149 0.00000 -0.00004 0.00001 -0.00003 2.12146 A3 2.16442 0.00000 0.00003 -0.00002 0.00001 2.16444 A4 1.89924 0.00001 0.00005 0.00007 0.00011 1.89935 A5 1.96480 0.00000 -0.00008 0.00008 -0.00001 1.96479 A6 1.88963 -0.00001 -0.00005 -0.00004 -0.00009 1.88954 A7 1.91605 -0.00001 0.00014 -0.00009 0.00005 1.91610 A8 1.85162 0.00000 0.00002 -0.00004 -0.00002 1.85160 A9 1.93859 0.00000 -0.00007 0.00003 -0.00004 1.93855 A10 1.89926 0.00000 0.00002 0.00007 0.00009 1.89935 A11 1.96480 0.00000 -0.00008 0.00008 0.00000 1.96479 A12 1.88964 -0.00001 -0.00005 -0.00004 -0.00009 1.88955 A13 1.91602 0.00000 0.00017 -0.00009 0.00008 1.91609 A14 1.85164 0.00000 0.00001 -0.00004 -0.00004 1.85160 A15 1.93859 0.00000 -0.00006 0.00003 -0.00004 1.93855 A16 1.99728 0.00000 0.00000 0.00001 0.00001 1.99729 A17 2.16442 0.00000 0.00004 -0.00002 0.00002 2.16444 A18 2.12149 0.00000 -0.00004 0.00001 -0.00003 2.12146 A19 1.90794 -0.00001 -0.00003 -0.00010 -0.00012 1.90781 A20 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A21 1.98495 0.00001 -0.00001 0.00007 0.00006 1.98502 A22 1.95345 0.00001 0.00002 0.00007 0.00008 1.95353 A23 1.87453 0.00000 0.00001 0.00004 0.00004 1.87457 A24 1.83133 -0.00001 0.00002 -0.00008 -0.00006 1.83127 A25 1.91147 -0.00001 -0.00001 0.00000 -0.00001 1.91145 A26 1.90793 -0.00001 -0.00002 -0.00010 -0.00011 1.90781 A27 1.98494 0.00001 0.00000 0.00008 0.00007 1.98501 A28 1.95345 0.00001 0.00001 0.00007 0.00008 1.95353 A29 1.83133 -0.00001 0.00002 -0.00008 -0.00006 1.83127 A30 1.87453 0.00000 0.00001 0.00004 0.00005 1.87458 A31 1.91186 0.00000 0.00004 0.00000 0.00004 1.91190 A32 1.90650 0.00000 -0.00004 -0.00001 -0.00006 1.90644 A33 1.90892 0.00000 0.00000 0.00001 0.00000 1.90892 A34 1.86443 0.00000 0.00001 -0.00003 -0.00002 1.86441 A35 1.93449 0.00000 -0.00002 0.00001 -0.00001 1.93448 A36 1.93702 0.00000 0.00002 0.00003 0.00005 1.93706 A37 1.90891 0.00000 0.00000 0.00001 0.00001 1.90892 A38 1.91186 0.00000 0.00004 0.00000 0.00004 1.91190 A39 1.90651 0.00000 -0.00005 -0.00001 -0.00006 1.90644 A40 1.93449 0.00000 -0.00001 0.00001 0.00000 1.93448 A41 1.93703 0.00000 0.00001 0.00003 0.00004 1.93706 A42 1.86443 0.00000 0.00001 -0.00003 -0.00002 1.86441 A43 1.92912 0.00000 -0.00007 0.00011 0.00004 1.92916 A44 1.92912 0.00000 -0.00006 0.00011 0.00004 1.92916 A45 1.91985 0.00002 0.00019 0.00013 0.00031 1.92016 A46 1.88486 -0.00002 0.00001 -0.00020 -0.00019 1.88467 A47 1.90006 0.00000 -0.00003 -0.00008 -0.00011 1.89995 A48 1.90007 0.00000 -0.00003 -0.00008 -0.00011 1.89996 A49 1.89780 0.00002 -0.00005 0.00006 0.00001 1.89781 A50 1.89780 0.00002 -0.00005 0.00006 0.00001 1.89781 D1 -0.99729 0.00000 0.00000 0.00006 0.00006 -0.99723 D2 -3.12539 0.00000 -0.00015 0.00008 -0.00008 -3.12547 D3 1.00786 0.00000 0.00002 0.00002 0.00004 1.00791 D4 2.14278 0.00001 0.00027 0.00041 0.00068 2.14346 D5 0.01469 0.00001 0.00011 0.00043 0.00054 0.01523 D6 -2.13525 0.00001 0.00029 0.00037 0.00066 -2.13459 D7 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D8 3.14005 0.00001 0.00025 0.00036 0.00062 3.14067 D9 -3.14003 -0.00001 -0.00027 -0.00036 -0.00063 -3.14066 D10 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D11 3.09256 0.00000 -0.00002 -0.00003 -0.00006 3.09250 D12 0.94653 -0.00001 -0.00003 -0.00005 -0.00008 0.94645 D13 -1.09591 0.00000 -0.00004 0.00000 -0.00005 -1.09596 D14 -1.03319 0.00000 -0.00001 0.00005 0.00004 -1.03315 D15 3.10397 0.00000 -0.00001 0.00003 0.00002 3.10399 D16 1.06153 0.00000 -0.00002 0.00007 0.00005 1.06158 D17 1.06286 0.00000 0.00000 0.00001 0.00001 1.06286 D18 -1.08317 0.00000 0.00000 -0.00001 -0.00002 -1.08318 D19 -3.12561 0.00001 -0.00002 0.00003 0.00002 -3.12560 D20 -0.95474 0.00000 -0.00001 -0.00002 -0.00002 -0.95476 D21 -3.07816 0.00000 -0.00002 -0.00003 -0.00005 -3.07821 D22 1.16844 0.00000 -0.00003 0.00002 -0.00001 1.16843 D23 1.08143 0.00001 0.00003 0.00002 0.00005 1.08148 D24 -1.04199 0.00000 0.00002 0.00000 0.00002 -1.04197 D25 -3.07858 0.00001 0.00001 0.00005 0.00006 -3.07851 D26 -3.12045 0.00000 0.00018 -0.00010 0.00008 -3.12037 D27 1.03931 0.00000 0.00016 -0.00012 0.00005 1.03936 D28 -0.99727 0.00000 0.00016 -0.00007 0.00009 -0.99718 D29 0.99735 0.00000 -0.00005 -0.00006 -0.00011 0.99724 D30 -2.14275 -0.00001 -0.00029 -0.00041 -0.00070 -2.14345 D31 3.12541 0.00000 0.00013 -0.00008 0.00005 3.12547 D32 -0.01468 -0.00001 -0.00011 -0.00043 -0.00054 -0.01522 D33 -1.00785 0.00000 -0.00004 -0.00002 -0.00006 -1.00791 D34 2.13525 -0.00001 -0.00028 -0.00037 -0.00066 2.13459 D35 -0.94657 0.00001 0.00004 0.00006 0.00009 -0.94648 D36 -3.09261 0.00001 0.00004 0.00004 0.00008 -3.09253 D37 1.09587 0.00000 0.00004 0.00001 0.00005 1.09593 D38 -3.10400 0.00000 0.00001 -0.00002 -0.00001 -3.10401 D39 1.03315 0.00000 0.00002 -0.00004 -0.00003 1.03312 D40 -1.06155 -0.00001 0.00002 -0.00007 -0.00005 -1.06160 D41 1.08315 0.00000 -0.00001 0.00002 0.00001 1.08316 D42 -1.06289 0.00000 0.00000 0.00000 0.00000 -1.06289 D43 3.12560 -0.00001 0.00000 -0.00003 -0.00003 3.12557 D44 3.07812 0.00000 0.00004 0.00003 0.00007 3.07819 D45 -1.16848 0.00000 0.00005 -0.00001 0.00003 -1.16845 D46 0.95469 0.00000 0.00004 0.00002 0.00005 0.95474 D47 1.04192 0.00000 0.00003 0.00000 0.00003 1.04195 D48 3.07850 0.00000 0.00004 -0.00005 -0.00001 3.07849 D49 -1.08151 0.00000 0.00003 -0.00002 0.00001 -1.08150 D50 -1.03936 0.00000 -0.00014 0.00012 -0.00002 -1.03938 D51 0.99722 0.00000 -0.00013 0.00007 -0.00006 0.99716 D52 3.12039 0.00000 -0.00014 0.00010 -0.00004 3.12035 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 2.11883 -0.00001 -0.00002 -0.00008 -0.00011 2.11873 D55 -2.13688 0.00000 0.00000 -0.00005 -0.00005 -2.13693 D56 -2.11878 0.00001 0.00002 0.00007 0.00010 -2.11868 D57 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D58 2.02750 0.00000 0.00003 0.00003 0.00005 2.02755 D59 2.13694 0.00000 0.00000 0.00004 0.00004 2.13698 D60 -2.02744 0.00000 -0.00002 -0.00004 -0.00006 -2.02750 D61 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D62 1.86222 -0.00001 -0.00007 -0.00033 -0.00040 1.86183 D63 -2.30747 -0.00001 -0.00011 -0.00038 -0.00048 -2.30795 D64 -0.22628 0.00000 -0.00008 -0.00032 -0.00040 -0.22668 D65 -1.86229 0.00001 0.00008 0.00034 0.00042 -1.86187 D66 0.22623 0.00000 0.00008 0.00033 0.00041 0.22663 D67 2.30742 0.00001 0.00010 0.00039 0.00049 2.30790 D68 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 D69 2.10975 0.00001 0.00003 0.00001 0.00004 2.10979 D70 -2.10464 0.00000 0.00004 -0.00001 0.00003 -2.10461 D71 -2.10970 0.00000 -0.00005 -0.00001 -0.00006 -2.10976 D72 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D73 2.06882 0.00000 0.00001 -0.00002 -0.00001 2.06881 D74 2.10469 0.00000 -0.00006 0.00000 -0.00006 2.10464 D75 -2.06877 0.00000 -0.00001 0.00001 0.00000 -2.06878 D76 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 D77 -1.73459 0.00001 0.00024 0.00044 0.00069 -1.73390 D78 0.37767 0.00000 0.00013 0.00051 0.00065 0.37832 D79 2.43807 -0.00002 0.00008 0.00027 0.00035 2.43842 D80 1.73462 -0.00001 -0.00025 -0.00045 -0.00069 1.73392 D81 -0.37765 0.00000 -0.00013 -0.00052 -0.00065 -0.37830 D82 -2.43805 0.00002 -0.00008 -0.00027 -0.00035 -2.43840 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001097 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-6.128846D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3385 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0932 -DE/DX = 0.0 ! ! R6 R(2,16) 1.557 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5492 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0932 -DE/DX = 0.0 ! ! R10 R(3,13) 1.557 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5534 -DE/DX = 0.0 ! ! R14 R(7,21) 1.4253 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0969 -DE/DX = 0.0 ! ! R16 R(9,22) 1.4253 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0966 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5557 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0966 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0933 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1001 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4139 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4139 -DE/DX = 0.0 ! ! R25 R(19,23) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4352 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5524 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0123 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8184 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5749 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.268 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7815 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.09 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0732 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8194 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5745 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2684 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7797 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0911 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.073 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4359 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0119 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5521 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3166 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.518 -DE/DX = 0.0 ! ! A21 A(2,7,21) 113.7295 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9244 -DE/DX = 0.0 ! ! A23 A(8,7,21) 107.4026 -DE/DX = 0.0 ! ! A24 A(9,7,21) 104.9272 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5189 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3162 -DE/DX = 0.0 ! ! A27 A(3,9,22) 113.7285 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9246 -DE/DX = 0.0 ! ! A29 A(7,9,22) 104.9274 -DE/DX = 0.0 ! ! A30 A(10,9,22) 107.4026 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5414 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2346 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3731 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8241 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8383 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9828 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3725 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5414 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2348 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.838 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9834 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8242 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.5307 -DE/DX = 0.0 ! ! A44 A(20,19,22) 110.5304 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.9991 -DE/DX = 0.0 ! ! A46 A(21,19,22) 107.9947 -DE/DX = 0.0 ! ! A47 A(21,19,23) 108.8656 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.8657 -DE/DX = 0.0 ! ! A49 A(7,21,19) 108.7357 -DE/DX = 0.0 ! ! A50 A(9,22,19) 108.7358 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1407 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0716 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7464 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.7723 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8415 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3406 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9117 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9107 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0011 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.1905 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2322 -DE/DX = 0.0 ! ! D13 D(1,2,7,21) -62.7912 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.1972 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8445 -DE/DX = 0.0 ! ! D16 D(12,2,7,21) 60.8211 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 60.8973 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.061 -DE/DX = 0.0 ! ! D19 D(16,2,7,21) -179.0844 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7026 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3656 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9466 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9613 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7018 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3895 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7886 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5483 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1394 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1438 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.7703 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0729 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8413 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7453 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3406 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2348 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.1936 -DE/DX = 0.0 ! ! D37 D(4,3,9,22) 62.789 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8461 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.1951 -DE/DX = 0.0 ! ! D40 D(11,3,9,22) -60.8223 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0599 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -60.8989 -DE/DX = 0.0 ! ! D43 D(13,3,9,22) 179.0837 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3634 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9491 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.6996 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.6977 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3851 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9661 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5509 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1366 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7853 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0013 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4001 -DE/DX = 0.0 ! ! D55 D(2,7,9,22) -122.4344 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.3972 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0016 -DE/DX = 0.0 ! ! D58 D(8,7,9,22) 116.167 -DE/DX = 0.0 ! ! D59 D(21,7,9,3) 122.4376 -DE/DX = 0.0 ! ! D60 D(21,7,9,10) -116.1636 -DE/DX = 0.0 ! ! D61 D(21,7,9,22) 0.0019 -DE/DX = 0.0 ! ! D62 D(2,7,21,19) 106.6976 -DE/DX = 0.0 ! ! D63 D(8,7,21,19) -132.2081 -DE/DX = 0.0 ! ! D64 D(9,7,21,19) -12.9649 -DE/DX = 0.0 ! ! D65 D(3,9,22,19) -106.7015 -DE/DX = 0.0 ! ! D66 D(7,9,22,19) 12.9619 -DE/DX = 0.0 ! ! D67 D(10,9,22,19) 132.2053 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0016 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8796 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.587 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8769 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5345 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.59 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.532 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0014 -DE/DX = 0.0 ! ! D77 D(20,19,21,7) -99.3847 -DE/DX = 0.0 ! ! D78 D(22,19,21,7) 21.6391 -DE/DX = 0.0 ! ! D79 D(23,19,21,7) 139.6912 -DE/DX = 0.0 ! ! D80 D(20,19,22,9) 99.3861 -DE/DX = 0.0 ! ! D81 D(21,19,22,9) -21.6378 -DE/DX = 0.0 ! ! D82 D(23,19,22,9) -139.6899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602927 0.668929 1.473155 2 6 0 -0.716590 1.294366 0.102371 3 6 0 -0.716810 -1.294256 0.101662 4 6 0 -0.603040 -0.669578 1.472786 5 1 0 -0.527072 1.276073 2.370214 6 1 0 -0.527304 -1.277224 2.369515 7 6 0 0.446185 0.776832 -0.781056 8 1 0 0.343005 1.186648 -1.793270 9 6 0 0.446021 -0.776546 -0.781431 10 1 0 0.342782 -1.185854 -1.793844 11 1 0 -0.697693 -2.386806 0.135344 12 1 0 -0.697267 2.386895 0.136634 13 6 0 -2.026559 -0.777483 -0.562961 14 1 0 -2.097523 -1.167267 -1.585455 15 1 0 -2.887475 -1.169059 -0.014588 16 6 0 -2.026441 0.778189 -0.562514 17 1 0 -2.097364 1.168567 -1.584784 18 1 0 -2.887281 1.169592 -0.013897 19 6 0 2.359624 -0.000305 0.248612 20 1 0 2.265617 -0.000542 1.344681 21 8 0 1.737563 1.143735 -0.302187 22 8 0 1.737303 -1.143958 -0.302699 23 1 0 3.418767 -0.000360 -0.037108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511007 0.000000 3 C 2.397510 2.588622 0.000000 4 C 1.338506 2.397500 1.511009 0.000000 5 H 1.085861 2.275822 3.433500 2.143993 0.000000 6 H 2.143989 3.433489 2.275820 1.085861 2.553297 7 C 2.488724 1.549300 2.533999 2.876243 3.335712 8 H 3.439819 2.174350 3.296796 3.873977 4.254366 9 C 2.876256 2.534057 1.549210 2.488667 3.884974 10 H 3.873999 3.296876 2.174265 3.439766 4.914989 11 H 3.337099 3.681368 1.093236 2.178665 4.294233 12 H 2.178669 1.093237 3.681369 3.337095 2.500355 13 C 2.874823 2.539930 1.556991 2.486426 3.881890 14 H 3.867884 3.288672 2.183772 3.440060 4.907499 15 H 3.287969 3.285557 2.177378 2.771355 4.151802 16 C 2.486419 1.556991 2.539940 2.874812 3.331200 17 H 3.440055 2.183770 3.288697 3.867882 4.256687 18 H 2.771328 2.177380 3.285551 3.287936 3.356473 19 C 3.274765 3.340756 3.340710 3.274737 3.803071 20 H 2.948430 3.480472 3.480469 2.948425 3.237372 21 O 2.975764 2.491831 3.482936 3.452108 3.505398 22 O 3.452085 3.482972 2.491740 2.975665 4.257747 23 H 4.347742 4.335544 4.335483 4.347707 4.795219 6 7 8 9 10 6 H 0.000000 7 C 3.884961 0.000000 8 H 4.914965 1.096893 0.000000 9 C 3.335641 1.553378 2.211009 0.000000 10 H 4.254287 2.211011 2.372503 1.096892 0.000000 11 H 2.500345 3.486667 4.191918 2.177498 2.499328 12 H 4.294230 2.177600 2.499457 3.486733 4.192014 13 C 3.331204 2.928810 3.314560 2.482214 2.701040 14 H 4.256696 3.301065 3.397099 2.696059 2.449257 15 H 3.356494 3.935385 4.375965 3.443009 3.687899 16 C 3.881872 2.482266 2.701087 2.928856 3.314643 17 H 4.907490 2.696123 2.449325 3.301158 3.397251 18 H 4.151752 3.443078 3.687981 3.935411 4.376030 19 C 3.803039 2.307684 3.105623 2.307686 3.105609 20 H 3.237377 2.904032 3.866859 2.904043 3.866860 21 O 4.257776 1.425338 2.042049 2.363310 3.097974 22 O 3.505272 2.363312 3.097999 1.425337 2.042048 23 H 4.795174 3.161285 3.735426 3.161281 3.735399 11 12 13 14 15 11 H 0.000000 12 H 4.773701 0.000000 13 C 2.200781 3.502818 0.000000 14 H 2.531392 4.190271 1.096568 0.000000 15 H 2.510086 4.179077 1.093262 1.758309 0.000000 16 C 3.502823 2.200782 1.555672 2.199150 2.198495 17 H 4.190298 2.531377 2.199147 2.335834 2.924772 18 H 4.179058 2.510108 2.198502 2.924794 2.338651 19 C 3.880129 3.880186 4.527831 4.959008 5.382129 20 H 3.992238 3.992232 4.760831 5.383673 5.455952 21 O 4.311221 2.768828 4.234111 4.657831 5.179065 22 O 2.768710 4.311272 3.790607 4.043748 4.633812 23 H 4.761313 4.761398 5.525578 5.847093 6.413661 16 17 18 19 20 16 C 0.000000 17 H 1.096568 0.000000 18 H 1.093262 1.758311 0.000000 19 C 4.527863 4.959066 5.382153 0.000000 20 H 4.760838 5.383696 5.455942 1.100093 0.000000 21 O 3.790662 4.043802 4.633892 1.413919 2.073737 22 O 4.234138 4.657916 5.179063 1.413920 2.073735 23 H 5.525620 5.847169 6.413701 1.097005 1.799749 21 22 23 21 O 0.000000 22 O 2.287693 0.000000 23 H 2.050772 2.050774 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.630502 -0.669257 1.479796 2 6 0 0.731286 -1.294317 0.107832 3 6 0 0.731213 1.294305 0.107813 4 6 0 0.630464 0.669249 1.479783 5 1 0 0.563188 -1.276649 2.377369 6 1 0 0.563133 1.276648 2.377349 7 6 0 -0.439837 -0.776679 -0.764437 8 1 0 -0.346174 -1.186214 -1.777690 9 6 0 -0.439847 0.776699 -0.764399 10 1 0 -0.346218 1.186288 -1.777633 11 1 0 0.712295 2.386844 0.141965 12 1 0 0.712408 -2.386857 0.141984 13 6 0 2.034686 0.777856 -0.569286 14 1 0 2.095948 1.167920 -1.592300 15 1 0 2.900698 1.169384 -0.028962 16 6 0 2.034743 -0.777816 -0.569254 17 1 0 2.096052 -1.167914 -1.592252 18 1 0 2.900768 -1.169267 -0.028894 19 6 0 -2.343553 -0.000032 0.283460 20 1 0 -2.239201 -0.000076 1.378593 21 8 0 -1.726595 -1.143855 -0.273494 22 8 0 -1.726592 1.143838 -0.273397 23 1 0 -3.405346 -0.000020 0.007754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411730 1.1626392 1.0596532 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14846 -19.14846 -10.27118 -10.23802 -10.23784 Alpha occ. eigenvalues -- -10.19248 -10.19245 -10.18913 -10.18895 -10.18237 Alpha occ. eigenvalues -- -10.18151 -1.07914 -0.98872 -0.86363 -0.75206 Alpha occ. eigenvalues -- -0.75105 -0.74242 -0.63937 -0.61371 -0.59426 Alpha occ. eigenvalues -- -0.59261 -0.52814 -0.49878 -0.49678 -0.48262 Alpha occ. eigenvalues -- -0.46303 -0.43756 -0.42500 -0.40961 -0.39962 Alpha occ. eigenvalues -- -0.39235 -0.38012 -0.37732 -0.34887 -0.34464 Alpha occ. eigenvalues -- -0.32567 -0.30878 -0.30212 -0.26235 -0.25769 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01655 0.07617 0.09721 0.11681 0.12600 Alpha virt. eigenvalues -- 0.13927 0.14514 0.14535 0.16164 0.16319 Alpha virt. eigenvalues -- 0.16476 0.18383 0.18534 0.19498 0.20581 Alpha virt. eigenvalues -- 0.21102 0.22338 0.22813 0.23737 0.23950 Alpha virt. eigenvalues -- 0.25614 0.28255 0.31531 0.34351 0.40989 Alpha virt. eigenvalues -- 0.41249 0.47666 0.50450 0.52353 0.53028 Alpha virt. eigenvalues -- 0.53934 0.55578 0.55953 0.58070 0.59382 Alpha virt. eigenvalues -- 0.60289 0.61362 0.63381 0.63717 0.65146 Alpha virt. eigenvalues -- 0.67810 0.68373 0.69695 0.72234 0.74459 Alpha virt. eigenvalues -- 0.78938 0.79158 0.80506 0.80640 0.81955 Alpha virt. eigenvalues -- 0.82980 0.83536 0.83963 0.84304 0.85231 Alpha virt. eigenvalues -- 0.87122 0.87789 0.88192 0.90554 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93924 0.95265 0.95797 0.99810 Alpha virt. eigenvalues -- 1.04385 1.07441 1.09903 1.12510 1.15956 Alpha virt. eigenvalues -- 1.18569 1.20355 1.24447 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36648 1.37521 1.43020 1.45295 1.46481 Alpha virt. eigenvalues -- 1.52158 1.52198 1.61257 1.61875 1.63151 Alpha virt. eigenvalues -- 1.63747 1.64337 1.68294 1.70683 1.71444 Alpha virt. eigenvalues -- 1.74742 1.77000 1.77654 1.79034 1.83588 Alpha virt. eigenvalues -- 1.86627 1.87976 1.89614 1.89946 1.92399 Alpha virt. eigenvalues -- 1.95557 1.96093 1.96222 1.97192 1.97357 Alpha virt. eigenvalues -- 2.00421 2.01756 2.04342 2.04706 2.06652 Alpha virt. eigenvalues -- 2.09437 2.11716 2.12004 2.17463 2.19234 Alpha virt. eigenvalues -- 2.21704 2.23103 2.24027 2.27508 2.29313 Alpha virt. eigenvalues -- 2.31989 2.34461 2.35501 2.35724 2.37543 Alpha virt. eigenvalues -- 2.40444 2.41224 2.44533 2.44855 2.47516 Alpha virt. eigenvalues -- 2.48842 2.48949 2.52981 2.55292 2.55312 Alpha virt. eigenvalues -- 2.58018 2.59801 2.60374 2.62421 2.63492 Alpha virt. eigenvalues -- 2.64548 2.66930 2.71450 2.72968 2.73642 Alpha virt. eigenvalues -- 2.76345 2.77590 2.78019 2.79171 2.80535 Alpha virt. eigenvalues -- 2.83724 2.83788 2.89846 2.91969 2.92612 Alpha virt. eigenvalues -- 2.94265 2.96855 3.01814 3.02579 3.09965 Alpha virt. eigenvalues -- 3.23785 3.24198 3.26768 3.28062 3.32419 Alpha virt. eigenvalues -- 3.36586 3.40759 3.42088 3.43592 3.43804 Alpha virt. eigenvalues -- 3.46299 3.54862 3.68314 4.06988 4.30812 Alpha virt. eigenvalues -- 4.32064 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0.60394 22 3PX 0.22364 23 3PY 0.27871 24 3PZ 0.23016 25 4XX -0.00578 26 4YY -0.00209 27 4ZZ -0.00387 28 4XY 0.00560 29 4XZ 0.01076 30 4YZ 0.00663 31 3 C 1S 1.99303 32 2S 0.68086 33 2PX 0.68387 34 2PY 0.71952 35 2PZ 0.69262 36 3S 0.60392 37 3PX 0.22363 38 3PY 0.27871 39 3PZ 0.23015 40 4XX -0.00578 41 4YY -0.00209 42 4ZZ -0.00387 43 4XY 0.00560 44 4XZ 0.01076 45 4YZ 0.00663 46 4 C 1S 1.99217 47 2S 0.70700 48 2PX 0.57183 49 2PY 0.76744 50 2PZ 0.71639 51 3S 0.51905 52 3PX 0.42025 53 3PY 0.18764 54 3PZ 0.18955 55 4XX -0.02425 56 4YY -0.00101 57 4ZZ -0.00108 58 4XY 0.00588 59 4XZ 0.00254 60 4YZ 0.01320 61 5 H 1S 0.53571 62 2S 0.36501 63 3PX 0.00287 64 3PY 0.00397 65 3PZ 0.00631 66 6 H 1S 0.53571 67 2S 0.36501 68 3PX 0.00287 69 3PY 0.00397 70 3PZ 0.00631 71 7 C 1S 1.99268 72 2S 0.69910 73 2PX 0.60429 74 2PY 0.70725 75 2PZ 0.71003 76 3S 0.47731 77 3PX 0.12206 78 3PY 0.22694 79 3PZ 0.24899 80 4XX 0.00611 81 4YY -0.00216 82 4ZZ -0.00401 83 4XY 0.01069 84 4XZ 0.01515 85 4YZ 0.00728 86 8 H 1S 0.54358 87 2S 0.35264 88 3PX 0.00152 89 3PY 0.00291 90 3PZ 0.00700 91 9 C 1S 1.99268 92 2S 0.69910 93 2PX 0.60431 94 2PY 0.70726 95 2PZ 0.71004 96 3S 0.47728 97 3PX 0.12206 98 3PY 0.22694 99 3PZ 0.24898 100 4XX 0.00611 101 4YY -0.00216 102 4ZZ -0.00401 103 4XY 0.01069 104 4XZ 0.01515 105 4YZ 0.00728 106 10 H 1S 0.54358 107 2S 0.35264 108 3PX 0.00152 109 3PY 0.00291 110 3PZ 0.00700 111 11 H 1S 0.53923 112 2S 0.36004 113 3PX 0.00230 114 3PY 0.00763 115 3PZ 0.00211 116 12 H 1S 0.53923 117 2S 0.36004 118 3PX 0.00230 119 3PY 0.00763 120 3PZ 0.00211 121 13 C 1S 1.99233 122 2S 0.68445 123 2PX 0.69522 124 2PY 0.68221 125 2PZ 0.70968 126 3S 0.58290 127 3PX 0.27664 128 3PY 0.26061 129 3PZ 0.29794 130 4XX -0.00572 131 4YY -0.00467 132 4ZZ -0.00785 133 4XY 0.00668 134 4XZ 0.00641 135 4YZ 0.00640 136 14 H 1S 0.53529 137 2S 0.35828 138 3PX 0.00239 139 3PY 0.00289 140 3PZ 0.00670 141 15 H 1S 0.53542 142 2S 0.34845 143 3PX 0.00547 144 3PY 0.00287 145 3PZ 0.00363 146 16 C 1S 1.99233 147 2S 0.68445 148 2PX 0.69522 149 2PY 0.68221 150 2PZ 0.70969 151 3S 0.58290 152 3PX 0.27664 153 3PY 0.26061 154 3PZ 0.29795 155 4XX -0.00572 156 4YY -0.00467 157 4ZZ -0.00785 158 4XY 0.00668 159 4XZ 0.00642 160 4YZ 0.00640 161 17 H 1S 0.53529 162 2S 0.35828 163 3PX 0.00239 164 3PY 0.00289 165 3PZ 0.00670 166 18 H 1S 0.53542 167 2S 0.34845 168 3PX 0.00547 169 3PY 0.00287 170 3PZ 0.00363 171 19 C 1S 1.99200 172 2S 0.71667 173 2PX 0.71456 174 2PY 0.53805 175 2PZ 0.72690 176 3S 0.41158 177 3PX 0.21133 178 3PY 0.09848 179 3PZ 0.22623 180 4XX 0.00117 181 4YY 0.00452 182 4ZZ 0.00067 183 4XY 0.01901 184 4XZ 0.00713 185 4YZ 0.02004 186 20 H 1S 0.54644 187 2S 0.35579 188 3PX 0.00197 189 3PY 0.00125 190 3PZ 0.00775 191 21 O 1S 1.99233 192 2S 0.89204 193 2PX 0.87708 194 2PY 0.96160 195 2PZ 1.07783 196 3S 1.02928 197 3PX 0.47947 198 3PY 0.56861 199 3PZ 0.63847 200 4XX 0.00578 201 4YY -0.00336 202 4ZZ -0.01139 203 4XY 0.00779 204 4XZ 0.00343 205 4YZ 0.00534 206 22 O 1S 1.99233 207 2S 0.89204 208 2PX 0.87709 209 2PY 0.96158 210 2PZ 1.07784 211 3S 1.02928 212 3PX 0.47947 213 3PY 0.56860 214 3PZ 0.63847 215 4XX 0.00578 216 4YY -0.00335 217 4ZZ -0.01139 218 4XY 0.00779 219 4XZ 0.00343 220 4YZ 0.00534 221 23 H 1S 0.54664 222 2S 0.34580 223 3PX 0.00745 224 3PY 0.00103 225 3PZ 0.00225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897270 0.358987 -0.048448 0.656938 0.378765 -0.045776 2 C 0.358987 5.048849 0.006716 -0.048449 -0.041197 0.005271 3 C -0.048448 0.006716 5.048843 0.358986 0.005271 -0.041196 4 C 0.656938 -0.048449 0.358986 4.897279 -0.045775 0.378765 5 H 0.378765 -0.041197 0.005271 -0.045775 0.624963 -0.007260 6 H -0.045776 0.005271 -0.041196 0.378765 -0.007260 0.624963 7 C -0.028243 0.341006 -0.049703 -0.028187 0.002049 0.000113 8 H 0.005933 -0.063456 0.002704 0.000919 -0.000182 0.000019 9 C -0.028183 -0.049701 0.341012 -0.028247 0.000113 0.002049 10 H 0.000918 0.002704 -0.063463 0.005934 0.000019 -0.000182 11 H 0.006467 0.000028 0.379806 -0.036533 -0.000142 -0.006246 12 H -0.036532 0.379805 0.000028 0.006467 -0.006246 -0.000142 13 C -0.030018 -0.045533 0.328257 -0.032229 -0.000058 0.002772 14 H 0.001047 0.001109 -0.035417 0.005070 0.000019 -0.000182 15 H 0.002201 0.001554 -0.025163 -0.004838 -0.000010 0.000563 16 C -0.032230 0.328256 -0.045530 -0.030019 0.002772 -0.000058 17 H 0.005069 -0.035416 0.001109 0.001047 -0.000182 0.000019 18 H -0.004838 -0.025165 0.001554 0.002201 0.000563 -0.000010 19 C 0.000893 0.000207 0.000207 0.000894 -0.000091 -0.000091 20 H 0.001411 0.002621 0.002621 0.001410 0.000339 0.000338 21 O 0.005528 -0.050357 0.000161 -0.000907 0.000161 -0.000026 22 O -0.000907 0.000160 -0.050365 0.005529 -0.000026 0.000162 23 H 0.000354 -0.000425 -0.000425 0.000354 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.028243 0.005933 -0.028183 0.000918 0.006467 -0.036532 2 C 0.341006 -0.063456 -0.049701 0.002704 0.000028 0.379805 3 C -0.049703 0.002704 0.341012 -0.063463 0.379806 0.000028 4 C -0.028187 0.000919 -0.028247 0.005934 -0.036533 0.006467 5 H 0.002049 -0.000182 0.000113 0.000019 -0.000142 -0.006246 6 H 0.000113 0.000019 0.002049 -0.000182 -0.006246 -0.000142 7 C 4.845957 0.376230 0.329741 -0.034707 0.005621 -0.036905 8 H 0.376230 0.658290 -0.034705 -0.006530 -0.000201 -0.004410 9 C 0.329741 -0.034705 4.845945 0.376236 -0.036912 0.005620 10 H -0.034707 -0.006530 0.376236 0.658296 -0.004413 -0.000201 11 H 0.005621 -0.000201 -0.036912 -0.004413 0.639417 0.000000 12 H -0.036905 -0.004410 0.005620 -0.000201 0.000000 0.639412 13 C -0.015524 0.000630 -0.034679 -0.001052 -0.035507 0.005418 14 H 0.001464 -0.000434 -0.006179 0.006515 -0.002122 -0.000165 15 H 0.000255 0.000021 0.003677 -0.000221 -0.003026 -0.000139 16 C -0.034677 -0.001051 -0.015522 0.000629 0.005418 -0.035508 17 H -0.006178 0.006513 0.001464 -0.000434 -0.000165 -0.002123 18 H 0.003677 -0.000221 0.000255 0.000021 -0.000139 -0.003025 19 C -0.057634 0.006042 -0.057633 0.006042 -0.000354 -0.000353 20 H 0.001049 -0.000524 0.001050 -0.000524 0.000095 0.000095 21 O 0.238264 -0.040457 -0.035047 0.002283 -0.000067 0.000289 22 O -0.035048 0.002283 0.238263 -0.040458 0.000289 -0.000067 23 H 0.003082 0.000241 0.003082 0.000241 -0.000004 -0.000004 13 14 15 16 17 18 1 C -0.030018 0.001047 0.002201 -0.032230 0.005069 -0.004838 2 C -0.045533 0.001109 0.001554 0.328256 -0.035416 -0.025165 3 C 0.328257 -0.035417 -0.025163 -0.045530 0.001109 0.001554 4 C -0.032229 0.005070 -0.004838 -0.030019 0.001047 0.002201 5 H -0.000058 0.000019 -0.000010 0.002772 -0.000182 0.000563 6 H 0.002772 -0.000182 0.000563 -0.000058 0.000019 -0.000010 7 C -0.015524 0.001464 0.000255 -0.034677 -0.006178 0.003677 8 H 0.000630 -0.000434 0.000021 -0.001051 0.006513 -0.000221 9 C -0.034679 -0.006179 0.003677 -0.015522 0.001464 0.000255 10 H -0.001052 0.006515 -0.000221 0.000629 -0.000434 0.000021 11 H -0.035507 -0.002122 -0.003026 0.005418 -0.000165 -0.000139 12 H 0.005418 -0.000165 -0.000139 -0.035508 -0.002123 -0.003025 13 C 5.002800 0.369314 0.375634 0.353433 -0.032464 -0.030838 14 H 0.369314 0.641263 -0.037588 -0.032464 -0.010267 0.004504 15 H 0.375634 -0.037588 0.620816 -0.030839 0.004504 -0.011497 16 C 0.353433 -0.032464 -0.030839 5.002792 0.369314 0.375635 17 H -0.032464 -0.010267 0.004504 0.369314 0.641263 -0.037589 18 H -0.030838 0.004504 -0.011497 0.375635 -0.037589 0.620817 19 C -0.000023 -0.000009 0.000002 -0.000023 -0.000009 0.000002 20 H -0.000088 -0.000003 0.000001 -0.000088 -0.000003 0.000001 21 O 0.000232 0.000001 0.000002 0.002762 0.000072 -0.000066 22 O 0.002763 0.000072 -0.000066 0.000232 0.000001 0.000002 23 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 19 20 21 22 23 1 C 0.000893 0.001411 0.005528 -0.000907 0.000354 2 C 0.000207 0.002621 -0.050357 0.000160 -0.000425 3 C 0.000207 0.002621 0.000161 -0.050365 -0.000425 4 C 0.000894 0.001410 -0.000907 0.005529 0.000354 5 H -0.000091 0.000339 0.000161 -0.000026 -0.000003 6 H -0.000091 0.000338 -0.000026 0.000162 -0.000003 7 C -0.057634 0.001049 0.238264 -0.035048 0.003082 8 H 0.006042 -0.000524 -0.040457 0.002283 0.000241 9 C -0.057633 0.001050 -0.035047 0.238263 0.003082 10 H 0.006042 -0.000524 0.002283 -0.040458 0.000241 11 H -0.000354 0.000095 -0.000067 0.000289 -0.000004 12 H -0.000353 0.000095 0.000289 -0.000067 -0.000004 13 C -0.000023 -0.000088 0.000232 0.002763 0.000014 14 H -0.000009 -0.000003 0.000001 0.000072 0.000000 15 H 0.000002 0.000001 0.000002 -0.000066 0.000000 16 C -0.000023 -0.000088 0.002762 0.000232 0.000014 17 H -0.000009 -0.000003 0.000072 0.000001 0.000000 18 H 0.000002 0.000001 -0.000066 0.000002 0.000000 19 C 4.519322 0.368773 0.263923 0.263922 0.374308 20 H 0.368773 0.705001 -0.049443 -0.049444 -0.071491 21 O 0.263923 -0.049443 8.269526 -0.049079 -0.033450 22 O 0.263922 -0.049444 -0.049079 8.269542 -0.033450 23 H 0.374308 -0.071491 -0.033450 -0.033450 0.660733 Mulliken charges: 1 1 C -0.066605 2 C -0.117574 3 C -0.117563 4 C -0.066610 5 H 0.086138 6 H 0.086137 7 C 0.178296 8 H 0.092346 9 C 0.178299 10 H 0.092344 11 H 0.088689 12 H 0.088687 13 C -0.183252 14 H 0.094452 15 H 0.104155 16 C -0.183247 17 H 0.094453 18 H 0.104155 19 C 0.311682 20 H 0.086802 21 O -0.524305 22 O -0.524309 23 H 0.096831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019532 2 C -0.028887 3 C -0.028874 4 C 0.019527 7 C 0.270642 9 C 0.270644 13 C 0.015355 16 C 0.015360 19 C 0.495314 21 O -0.524305 22 O -0.524309 Electronic spatial extent (au): = 1342.6602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6820 Y= 0.0000 Z= 0.0834 Tot= 1.6840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8165 YY= -66.7491 ZZ= -62.2197 XY= 0.0000 XZ= -2.0025 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8207 ZZ= 2.7088 XY= 0.0000 XZ= -2.0025 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2537 YYY= 0.0003 ZZZ= -1.3499 XYY= 6.8257 XXY= -0.0003 XXZ= 3.2408 XZZ= -5.0590 YZZ= -0.0001 YYZ= 1.5623 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.8150 YYYY= -445.9170 ZZZZ= -350.4032 XXXY= 0.0008 XXXZ= -5.8773 YYYX= -0.0008 YYYZ= -0.0004 ZZZX= 2.2313 ZZZY= 0.0003 XXYY= -250.1011 XXZZ= -222.9444 YYZZ= -128.8273 XXYZ= -0.0008 YYXZ= 0.7134 ZZXY= -0.0005 N-N= 6.749894217547D+02 E-N=-2.515273374038D+03 KE= 4.960500829932D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148460 29.025957 2 O -19.148456 29.025960 3 O -10.271175 15.889131 4 O -10.238022 15.887185 5 O -10.237836 15.895344 6 O -10.192482 15.895658 7 O -10.192452 15.886028 8 O -10.189128 15.883604 9 O -10.188949 15.890435 10 O -10.182366 15.875604 11 O -10.181514 15.889358 12 O -1.079141 2.273352 13 O -0.988724 2.736335 14 O -0.863635 1.367440 15 O -0.752058 1.615502 16 O -0.751050 1.503975 17 O -0.742416 1.493907 18 O -0.639373 1.700188 19 O -0.613708 1.657074 20 O -0.594265 1.498666 21 O -0.592612 1.389905 22 O -0.528137 1.003771 23 O -0.498776 1.576569 24 O -0.496778 1.187474 25 O -0.482624 1.451659 26 O -0.463034 1.150817 27 O -0.437563 1.467480 28 O -0.424999 1.182178 29 O -0.409607 1.245790 30 O -0.399624 1.352889 31 O -0.392349 1.551487 32 O -0.380123 1.273056 33 O -0.377318 1.415787 34 O -0.348874 1.568280 35 O -0.344641 1.575015 36 O -0.325667 2.227658 37 O -0.308784 1.462161 38 O -0.302125 1.576673 39 O -0.262346 1.602644 40 O -0.257693 2.133787 41 O -0.232329 1.739259 42 V 0.016547 1.383396 43 V 0.076171 0.907687 44 V 0.097210 1.294648 45 V 0.116812 0.925128 46 V 0.126001 1.675462 47 V 0.139269 1.040265 48 V 0.145138 1.230702 49 V 0.145354 1.295889 50 V 0.161639 1.279881 51 V 0.163193 1.447221 52 V 0.164758 1.448749 53 V 0.183831 1.229667 54 V 0.185343 1.253336 55 V 0.194983 1.327227 56 V 0.205814 1.744394 57 V 0.211017 1.605456 58 V 0.223377 1.662785 59 V 0.228127 1.347719 60 V 0.237367 2.261348 61 V 0.239502 1.333751 62 V 0.256138 1.660078 63 V 0.282548 1.896292 64 V 0.315309 2.137726 65 V 0.343507 1.936066 66 V 0.409888 1.787952 67 V 0.412489 2.582913 68 V 0.476657 1.580096 69 V 0.504500 2.094223 70 V 0.523526 1.907545 71 V 0.530277 1.886653 72 V 0.539343 2.601753 73 V 0.555778 2.123339 74 V 0.559529 2.309829 75 V 0.580698 1.857444 76 V 0.593822 2.440515 77 V 0.602890 2.251784 78 V 0.613618 2.506145 79 V 0.633805 2.056594 80 V 0.637168 2.724098 81 V 0.651456 2.559622 82 V 0.678099 2.273002 83 V 0.683731 2.597622 84 V 0.696946 2.278212 85 V 0.722343 2.105797 86 V 0.744586 2.243241 87 V 0.789381 2.405768 88 V 0.791578 2.454364 89 V 0.805058 2.665924 90 V 0.806396 2.345761 91 V 0.819550 2.417643 92 V 0.829798 2.638082 93 V 0.835360 2.546983 94 V 0.839627 2.460591 95 V 0.843041 2.259722 96 V 0.852306 2.575958 97 V 0.871224 2.305083 98 V 0.877889 2.768691 99 V 0.881923 2.488833 100 V 0.905543 2.446739 101 V 0.917036 2.643846 102 V 0.930415 2.607268 103 V 0.939238 2.626257 104 V 0.952653 2.452095 105 V 0.957969 2.499153 106 V 0.998098 2.575094 107 V 1.043848 2.708435 108 V 1.074411 2.471372 109 V 1.099026 2.574354 110 V 1.125104 2.524657 111 V 1.159560 2.435389 112 V 1.185690 2.793243 113 V 1.203551 2.245103 114 V 1.244474 2.387300 115 V 1.251813 2.333507 116 V 1.287076 2.625483 117 V 1.366477 2.958630 118 V 1.375210 2.792995 119 V 1.430204 2.564172 120 V 1.452951 2.569446 121 V 1.464808 2.585768 122 V 1.521583 2.630661 123 V 1.521975 2.700537 124 V 1.612570 2.793397 125 V 1.618747 2.681096 126 V 1.631508 2.810190 127 V 1.637474 2.771723 128 V 1.643373 2.872161 129 V 1.682937 2.962671 130 V 1.706834 2.875887 131 V 1.714437 3.034828 132 V 1.747425 2.993243 133 V 1.769999 2.839055 134 V 1.776539 2.945002 135 V 1.790338 3.058971 136 V 1.835877 3.312603 137 V 1.866269 3.019206 138 V 1.879756 3.315393 139 V 1.896139 3.223269 140 V 1.899455 3.310543 141 V 1.923993 3.145468 142 V 1.955572 3.315834 143 V 1.960932 3.255056 144 V 1.962216 3.306961 145 V 1.971922 3.466453 146 V 1.973571 3.571350 147 V 2.004206 3.209450 148 V 2.017556 3.474587 149 V 2.043423 3.286726 150 V 2.047061 3.384065 151 V 2.066521 3.157780 152 V 2.094368 3.422433 153 V 2.117160 3.600660 154 V 2.120036 3.305794 155 V 2.174631 3.710940 156 V 2.192341 3.354752 157 V 2.217038 3.471590 158 V 2.231027 3.393970 159 V 2.240267 3.450498 160 V 2.275080 3.328742 161 V 2.293129 3.620689 162 V 2.319888 3.648769 163 V 2.344606 3.699167 164 V 2.355007 3.551868 165 V 2.357239 3.610567 166 V 2.375430 3.497229 167 V 2.404443 3.683943 168 V 2.412241 3.357825 169 V 2.445327 3.494053 170 V 2.448551 3.516100 171 V 2.475157 3.367621 172 V 2.488424 3.563658 173 V 2.489493 3.874321 174 V 2.529811 3.740717 175 V 2.552915 3.683144 176 V 2.553119 3.776106 177 V 2.580184 3.602070 178 V 2.598014 3.942815 179 V 2.603739 3.781704 180 V 2.624210 3.930256 181 V 2.634923 3.875655 182 V 2.645480 3.974625 183 V 2.669303 4.020349 184 V 2.714503 3.991880 185 V 2.729680 3.929551 186 V 2.736417 3.866729 187 V 2.763453 4.051166 188 V 2.775898 4.140800 189 V 2.780185 3.890763 190 V 2.791709 3.922929 191 V 2.805355 4.134694 192 V 2.837239 4.107845 193 V 2.837883 4.131696 194 V 2.898455 4.249226 195 V 2.919692 4.536557 196 V 2.926121 4.345882 197 V 2.942651 4.219217 198 V 2.968551 4.238135 199 V 3.018144 4.225185 200 V 3.025786 4.362151 201 V 3.099651 4.734670 202 V 3.237852 5.118559 203 V 3.241985 4.987057 204 V 3.267685 5.029725 205 V 3.280623 5.025345 206 V 3.324185 4.967705 207 V 3.365864 5.089858 208 V 3.407590 5.395905 209 V 3.420883 5.010951 210 V 3.435918 5.306177 211 V 3.438039 5.145158 212 V 3.462994 5.157385 213 V 3.548621 5.184218 214 V 3.683136 5.671673 215 V 4.069881 10.862384 216 V 4.308121 10.760942 217 V 4.320636 9.859360 218 V 4.404254 10.045369 219 V 4.462241 10.168001 220 V 4.562791 10.508719 221 V 4.616592 9.941405 222 V 4.711266 10.563203 223 V 4.787228 10.679711 224 V 4.852464 11.056802 225 V 5.182381 12.038676 Total kinetic energy from orbitals= 4.960500829932D+02 1\1\GINC-CX1-102-17-1\FOpt\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\03-No v-2017\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint integr al=grid=ultrafine pop=full\\Title Card Required\\0,1\C,-0.6029265482,0 .6689285081,1.4731552728\C,-0.7165900697,1.2943661649,0.1023705842\C,- 0.716809762,-1.2942558081,0.1016619874\C,-0.6030397224,-0.6695775205,1 .4727856915\H,-0.5270717662,1.2760728876,2.3702143585\H,-0.5273041521, -1.2772239591,2.369514723\C,0.446185429,0.7768320151,-0.781055902\H,0. 3430047388,1.1866484717,-1.7932702403\C,0.4460212107,-0.7765455911,-0. 7814311045\H,0.3427817927,-1.185854133,-1.7938442569\H,-0.697693282,-2 .3868056354,0.1353436308\H,-0.69726747,2.3868950768,0.1366336512\C,-2. 0265592871,-0.777482553,-0.5629610663\H,-2.0975230188,-1.1672666239,-1 .585454892\H,-2.8874752819,-1.1690589589,-0.0145878112\C,-2.0264409497 ,0.7781894531,-0.5625141544\H,-2.0973636538,1.1685672585,-1.5847842538 \H,-2.8872805206,1.169591805,-0.0138968367\C,2.359623654,-0.0003047062 ,0.248611955\H,2.2656171771,-0.0005418376,1.3446813787\O,1.7375630269, 1.1437352242,-0.3021870099\O,1.7373028553,-1.1439579248,-0.302698726\H ,3.4187666,-0.0003596135,-0.0371079789\\Version=ES64L-G09RevD.01\State =1-A\HF=-500.602493\RMSD=4.102e-09\RMSF=2.571e-05\Dipole=-0.6614008,0. 0000592,0.0390637\Quadrupole=-0.6319089,-1.3536443,1.9855532,-0.000518 8,1.5137924,-0.0008416\PG=C01 [X(C9H12O2)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 1 hours 30 minutes 17.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 3 15:33:51 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=1,28=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6029265482,0.6689285081,1.4731552728 C,0,-0.7165900697,1.2943661649,0.1023705842 C,0,-0.716809762,-1.2942558081,0.1016619874 C,0,-0.6030397224,-0.6695775205,1.4727856915 H,0,-0.5270717662,1.2760728876,2.3702143585 H,0,-0.5273041521,-1.2772239591,2.369514723 C,0,0.446185429,0.7768320151,-0.781055902 H,0,0.3430047388,1.1866484717,-1.7932702403 C,0,0.4460212107,-0.7765455911,-0.7814311045 H,0,0.3427817927,-1.185854133,-1.7938442569 H,0,-0.697693282,-2.3868056354,0.1353436308 H,0,-0.69726747,2.3868950768,0.1366336512 C,0,-2.0265592871,-0.777482553,-0.5629610663 H,0,-2.0975230188,-1.1672666239,-1.585454892 H,0,-2.8874752819,-1.1690589589,-0.0145878112 C,0,-2.0264409497,0.7781894531,-0.5625141544 H,0,-2.0973636538,1.1685672585,-1.5847842538 H,0,-2.8872805206,1.169591805,-0.0138968367 C,0,2.359623654,-0.0003047062,0.248611955 H,0,2.2656171771,-0.0005418376,1.3446813787 O,0,1.7375630269,1.1437352242,-0.3021870099 O,0,1.7373028553,-1.1439579248,-0.302698726 H,0,3.4187666,-0.0003596135,-0.0371079789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3385 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0932 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.557 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5492 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.557 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5534 calculate D2E/DX2 analytically ! ! R14 R(7,21) 1.4253 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0969 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.4253 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0966 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5557 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0966 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0933 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1001 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4139 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4139 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4352 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5524 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0123 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8184 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5749 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.268 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7815 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.09 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0732 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8194 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5745 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2684 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7797 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0911 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.073 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4359 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0119 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5521 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3166 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.518 calculate D2E/DX2 analytically ! ! A21 A(2,7,21) 113.7295 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9244 calculate D2E/DX2 analytically ! ! A23 A(8,7,21) 107.4026 calculate D2E/DX2 analytically ! ! A24 A(9,7,21) 104.9272 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5189 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3162 calculate D2E/DX2 analytically ! ! A27 A(3,9,22) 113.7285 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9246 calculate D2E/DX2 analytically ! ! A29 A(7,9,22) 104.9274 calculate D2E/DX2 analytically ! ! A30 A(10,9,22) 107.4026 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5414 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2346 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3731 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8241 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8383 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9828 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3725 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5414 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2348 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.838 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9834 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8242 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 110.5307 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 110.5304 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.9991 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 107.9947 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.8656 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 108.8657 calculate D2E/DX2 analytically ! ! A49 A(7,21,19) 108.7357 calculate D2E/DX2 analytically ! ! A50 A(9,22,19) 108.7358 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1407 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0716 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7464 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.7723 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8415 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3406 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9117 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9107 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.1905 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2322 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,21) -62.7912 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.1972 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8445 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,21) 60.8211 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 60.8973 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.061 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,21) -179.0844 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7026 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3656 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9466 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9613 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7018 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3895 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7886 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5483 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1394 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1438 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.7703 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0729 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8413 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7453 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3406 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2348 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.1936 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,22) 62.789 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8461 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.1951 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,22) -60.8223 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0599 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -60.8989 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,22) 179.0837 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3634 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9491 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.6996 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.6977 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3851 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9661 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5509 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1366 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7853 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0013 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4001 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,22) -122.4344 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.3972 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0016 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,22) 116.167 calculate D2E/DX2 analytically ! ! D59 D(21,7,9,3) 122.4376 calculate D2E/DX2 analytically ! ! D60 D(21,7,9,10) -116.1636 calculate D2E/DX2 analytically ! ! D61 D(21,7,9,22) 0.0019 calculate D2E/DX2 analytically ! ! D62 D(2,7,21,19) 106.6976 calculate D2E/DX2 analytically ! ! D63 D(8,7,21,19) -132.2081 calculate D2E/DX2 analytically ! ! D64 D(9,7,21,19) -12.9649 calculate D2E/DX2 analytically ! ! D65 D(3,9,22,19) -106.7015 calculate D2E/DX2 analytically ! ! D66 D(7,9,22,19) 12.9619 calculate D2E/DX2 analytically ! ! D67 D(10,9,22,19) 132.2053 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0016 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8796 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.587 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8769 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.001 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5345 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.59 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.532 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0014 calculate D2E/DX2 analytically ! ! D77 D(20,19,21,7) -99.3847 calculate D2E/DX2 analytically ! ! D78 D(22,19,21,7) 21.6391 calculate D2E/DX2 analytically ! ! D79 D(23,19,21,7) 139.6912 calculate D2E/DX2 analytically ! ! D80 D(20,19,22,9) 99.3861 calculate D2E/DX2 analytically ! ! D81 D(21,19,22,9) -21.6378 calculate D2E/DX2 analytically ! ! D82 D(23,19,22,9) -139.6899 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.602927 0.668929 1.473155 2 6 0 -0.716590 1.294366 0.102371 3 6 0 -0.716810 -1.294256 0.101662 4 6 0 -0.603040 -0.669578 1.472786 5 1 0 -0.527072 1.276073 2.370214 6 1 0 -0.527304 -1.277224 2.369515 7 6 0 0.446185 0.776832 -0.781056 8 1 0 0.343005 1.186648 -1.793270 9 6 0 0.446021 -0.776546 -0.781431 10 1 0 0.342782 -1.185854 -1.793844 11 1 0 -0.697693 -2.386806 0.135344 12 1 0 -0.697267 2.386895 0.136634 13 6 0 -2.026559 -0.777483 -0.562961 14 1 0 -2.097523 -1.167267 -1.585455 15 1 0 -2.887475 -1.169059 -0.014588 16 6 0 -2.026441 0.778189 -0.562514 17 1 0 -2.097364 1.168567 -1.584784 18 1 0 -2.887281 1.169592 -0.013897 19 6 0 2.359624 -0.000305 0.248612 20 1 0 2.265617 -0.000542 1.344681 21 8 0 1.737563 1.143735 -0.302187 22 8 0 1.737303 -1.143958 -0.302699 23 1 0 3.418767 -0.000360 -0.037108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511007 0.000000 3 C 2.397510 2.588622 0.000000 4 C 1.338506 2.397500 1.511009 0.000000 5 H 1.085861 2.275822 3.433500 2.143993 0.000000 6 H 2.143989 3.433489 2.275820 1.085861 2.553297 7 C 2.488724 1.549300 2.533999 2.876243 3.335712 8 H 3.439819 2.174350 3.296796 3.873977 4.254366 9 C 2.876256 2.534057 1.549210 2.488667 3.884974 10 H 3.873999 3.296876 2.174265 3.439766 4.914989 11 H 3.337099 3.681368 1.093236 2.178665 4.294233 12 H 2.178669 1.093237 3.681369 3.337095 2.500355 13 C 2.874823 2.539930 1.556991 2.486426 3.881890 14 H 3.867884 3.288672 2.183772 3.440060 4.907499 15 H 3.287969 3.285557 2.177378 2.771355 4.151802 16 C 2.486419 1.556991 2.539940 2.874812 3.331200 17 H 3.440055 2.183770 3.288697 3.867882 4.256687 18 H 2.771328 2.177380 3.285551 3.287936 3.356473 19 C 3.274765 3.340756 3.340710 3.274737 3.803071 20 H 2.948430 3.480472 3.480469 2.948425 3.237372 21 O 2.975764 2.491831 3.482936 3.452108 3.505398 22 O 3.452085 3.482972 2.491740 2.975665 4.257747 23 H 4.347742 4.335544 4.335483 4.347707 4.795219 6 7 8 9 10 6 H 0.000000 7 C 3.884961 0.000000 8 H 4.914965 1.096893 0.000000 9 C 3.335641 1.553378 2.211009 0.000000 10 H 4.254287 2.211011 2.372503 1.096892 0.000000 11 H 2.500345 3.486667 4.191918 2.177498 2.499328 12 H 4.294230 2.177600 2.499457 3.486733 4.192014 13 C 3.331204 2.928810 3.314560 2.482214 2.701040 14 H 4.256696 3.301065 3.397099 2.696059 2.449257 15 H 3.356494 3.935385 4.375965 3.443009 3.687899 16 C 3.881872 2.482266 2.701087 2.928856 3.314643 17 H 4.907490 2.696123 2.449325 3.301158 3.397251 18 H 4.151752 3.443078 3.687981 3.935411 4.376030 19 C 3.803039 2.307684 3.105623 2.307686 3.105609 20 H 3.237377 2.904032 3.866859 2.904043 3.866860 21 O 4.257776 1.425338 2.042049 2.363310 3.097974 22 O 3.505272 2.363312 3.097999 1.425337 2.042048 23 H 4.795174 3.161285 3.735426 3.161281 3.735399 11 12 13 14 15 11 H 0.000000 12 H 4.773701 0.000000 13 C 2.200781 3.502818 0.000000 14 H 2.531392 4.190271 1.096568 0.000000 15 H 2.510086 4.179077 1.093262 1.758309 0.000000 16 C 3.502823 2.200782 1.555672 2.199150 2.198495 17 H 4.190298 2.531377 2.199147 2.335834 2.924772 18 H 4.179058 2.510108 2.198502 2.924794 2.338651 19 C 3.880129 3.880186 4.527831 4.959008 5.382129 20 H 3.992238 3.992232 4.760831 5.383673 5.455952 21 O 4.311221 2.768828 4.234111 4.657831 5.179065 22 O 2.768710 4.311272 3.790607 4.043748 4.633812 23 H 4.761313 4.761398 5.525578 5.847093 6.413661 16 17 18 19 20 16 C 0.000000 17 H 1.096568 0.000000 18 H 1.093262 1.758311 0.000000 19 C 4.527863 4.959066 5.382153 0.000000 20 H 4.760838 5.383696 5.455942 1.100093 0.000000 21 O 3.790662 4.043802 4.633892 1.413919 2.073737 22 O 4.234138 4.657916 5.179063 1.413920 2.073735 23 H 5.525620 5.847169 6.413701 1.097005 1.799749 21 22 23 21 O 0.000000 22 O 2.287693 0.000000 23 H 2.050772 2.050774 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.630502 -0.669257 1.479796 2 6 0 0.731286 -1.294317 0.107832 3 6 0 0.731213 1.294305 0.107813 4 6 0 0.630464 0.669249 1.479783 5 1 0 0.563188 -1.276649 2.377369 6 1 0 0.563133 1.276648 2.377349 7 6 0 -0.439837 -0.776679 -0.764437 8 1 0 -0.346174 -1.186214 -1.777690 9 6 0 -0.439847 0.776699 -0.764399 10 1 0 -0.346218 1.186288 -1.777633 11 1 0 0.712295 2.386844 0.141965 12 1 0 0.712408 -2.386857 0.141984 13 6 0 2.034686 0.777856 -0.569286 14 1 0 2.095948 1.167920 -1.592300 15 1 0 2.900698 1.169384 -0.028962 16 6 0 2.034743 -0.777816 -0.569254 17 1 0 2.096052 -1.167914 -1.592252 18 1 0 2.900768 -1.169267 -0.028894 19 6 0 -2.343553 -0.000032 0.283460 20 1 0 -2.239201 -0.000076 1.378593 21 8 0 -1.726595 -1.143855 -0.273494 22 8 0 -1.726592 1.143838 -0.273397 23 1 0 -3.405346 -0.000020 0.007754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411730 1.1626392 1.0596532 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.191476240043 -1.264712579960 2.796408662201 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.191476240043 -1.264712579960 2.796408662201 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.191476240043 -1.264712579960 2.796408662201 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.191476240043 -1.264712579960 2.796408662201 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.381929405838 -2.445904874254 0.203772616995 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.381929405838 -2.445904874254 0.203772616995 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.381929405838 -2.445904874254 0.203772616995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.381929405838 -2.445904874254 0.203772616995 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.381793002413 2.445881915119 0.203736611056 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.381793002413 2.445881915119 0.203736611056 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.381793002413 2.445881915119 0.203736611056 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.381793002413 2.445881915119 0.203736611056 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.191404854005 1.264697345588 2.796384033246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.191404854005 1.264697345588 2.796384033246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.191404854005 1.264697345588 2.796384033246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.191404854005 1.264697345588 2.796384033246 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.064271454219 -2.412516396084 4.492576049605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.064271454219 -2.412516396084 4.492576049605 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 1.064271454219 -2.412516396084 4.492576049605 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 1.064166551069 2.412515579892 4.492538916215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 1.064166551069 2.412515579892 4.492538916215 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 1.064166551069 2.412515579892 4.492538916215 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 71 - 71 -0.831171533909 -1.467710450615 -1.444577137202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 72 - 75 -0.831171533909 -1.467710450615 -1.444577137202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 76 - 79 -0.831171533909 -1.467710450615 -1.444577137202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 80 - 85 -0.831171533909 -1.467710450615 -1.444577137202 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 -0.654173696133 -2.241620294393 -3.359347738648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 87 - 87 -0.654173696133 -2.241620294393 -3.359347738648 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 -0.654173696133 -2.241620294393 -3.359347738648 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 30 S 6 bf 91 - 91 -0.831191297269 1.467747907275 -1.444504817634 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 31 SP 3 bf 92 - 95 -0.831191297269 1.467747907275 -1.444504817634 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 32 SP 1 bf 96 - 99 -0.831191297269 1.467747907275 -1.444504817634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 33 D 1 bf 100 - 105 -0.831191297269 1.467747907275 -1.444504817634 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -0.654256557820 2.241760027073 -3.359238605885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -0.654256557820 2.241760027073 -3.359238605885 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -0.654256557820 2.241760027073 -3.359238605885 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 1.346043272416 4.510480780786 0.268275559346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 1.346043272416 4.510480780786 0.268275559346 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 1.346043272416 4.510480780786 0.268275559346 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 1.346255447758 -4.510506568462 0.268310752898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 1.346255447758 -4.510506568462 0.268310752898 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 1.346255447758 -4.510506568462 0.268310752898 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 43 S 6 bf 121 - 121 3.844998543386 1.469935150670 -1.075795002295 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 44 SP 3 bf 122 - 125 3.844998543386 1.469935150670 -1.075795002295 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 45 SP 1 bf 126 - 129 3.844998543386 1.469935150670 -1.075795002295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 46 D 1 bf 130 - 135 3.844998543386 1.469935150670 -1.075795002295 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 136 - 136 3.960767978800 2.207049565503 -3.009011581492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 137 - 137 3.960767978800 2.207049565503 -3.009011581492 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 P 1 bf 138 - 140 3.960767978800 2.207049565503 -3.009011581492 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 141 - 141 5.481525151269 2.209814843637 -0.054730477510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 142 - 142 5.481525151269 2.209814843637 -0.054730477510 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 52 P 1 bf 143 - 145 5.481525151269 2.209814843637 -0.054730477510 0.1100000000D+01 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 3.845106762504 -1.469859020642 -1.075733793688 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 147 - 150 3.845106762504 -1.469859020642 -1.075733793688 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 151 - 154 3.845106762504 -1.469859020642 -1.075733793688 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 3.845106762504 -1.469859020642 -1.075733793688 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 3.960965076443 -2.207036950931 -3.008920755841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 3.960965076443 -2.207036950931 -3.008920755841 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 3.960965076443 -2.207036950931 -3.008920755841 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 5.481656311867 -2.209594824876 -0.054602014167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 5.481656311867 -2.209594824876 -0.054602014167 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 5.481656311867 -2.209594824876 -0.054602014167 0.1100000000D+01 0.1000000000D+01 Atom C19 Shell 63 S 6 bf 171 - 171 -4.428672834589 -0.000060181671 0.535662083422 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 64 SP 3 bf 172 - 175 -4.428672834589 -0.000060181671 0.535662083422 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 65 SP 1 bf 176 - 179 -4.428672834589 -0.000060181671 0.535662083422 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 66 D 1 bf 180 - 185 -4.428672834589 -0.000060181671 0.535662083422 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -4.231475962017 -0.000143240047 2.605163366073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -4.231475962017 -0.000143240047 2.605163366073 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -4.231475962017 -0.000143240047 2.605163366073 0.1100000000D+01 0.1000000000D+01 Atom O21 Shell 70 S 6 bf 191 - 191 -3.262791359816 -2.161572799961 -0.516828322994 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 71 SP 3 bf 192 - 195 -3.262791359816 -2.161572799961 -0.516828322994 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 72 SP 1 bf 196 - 199 -3.262791359816 -2.161572799961 -0.516828322994 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 73 D 1 bf 200 - 205 -3.262791359816 -2.161572799961 -0.516828322994 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 74 S 6 bf 206 - 206 -3.262785111338 2.161540859976 -0.516644946017 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 75 SP 3 bf 207 - 210 -3.262785111338 2.161540859976 -0.516644946017 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 76 SP 1 bf 211 - 214 -3.262785111338 2.161540859976 -0.516644946017 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 77 D 1 bf 215 - 220 -3.262785111338 2.161540859976 -0.516644946017 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -6.435172113167 -0.000038271276 0.014653144874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -6.435172113167 -0.000038271276 0.014653144874 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -6.435172113167 -0.000038271276 0.014653144874 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9894217547 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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. SCF Done: E(RB3LYP) = -500.602492998 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.57D+01 3.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.98D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.94D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.73D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14846 -19.14846 -10.27118 -10.23802 -10.23784 Alpha occ. eigenvalues -- -10.19248 -10.19245 -10.18913 -10.18895 -10.18237 Alpha occ. eigenvalues -- -10.18151 -1.07914 -0.98872 -0.86363 -0.75206 Alpha occ. eigenvalues -- -0.75105 -0.74242 -0.63937 -0.61371 -0.59426 Alpha occ. eigenvalues -- -0.59261 -0.52814 -0.49878 -0.49678 -0.48262 Alpha occ. eigenvalues -- -0.46303 -0.43756 -0.42500 -0.40961 -0.39962 Alpha occ. eigenvalues -- -0.39235 -0.38012 -0.37732 -0.34887 -0.34464 Alpha occ. eigenvalues -- -0.32567 -0.30878 -0.30212 -0.26235 -0.25769 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01655 0.07617 0.09721 0.11681 0.12600 Alpha virt. eigenvalues -- 0.13927 0.14514 0.14535 0.16164 0.16319 Alpha virt. eigenvalues -- 0.16476 0.18383 0.18534 0.19498 0.20581 Alpha virt. eigenvalues -- 0.21102 0.22338 0.22813 0.23737 0.23950 Alpha virt. eigenvalues -- 0.25614 0.28255 0.31531 0.34351 0.40989 Alpha virt. eigenvalues -- 0.41249 0.47666 0.50450 0.52353 0.53028 Alpha virt. eigenvalues -- 0.53934 0.55578 0.55953 0.58070 0.59382 Alpha virt. eigenvalues -- 0.60289 0.61362 0.63381 0.63717 0.65146 Alpha virt. eigenvalues -- 0.67810 0.68373 0.69695 0.72234 0.74459 Alpha virt. eigenvalues -- 0.78938 0.79158 0.80506 0.80640 0.81955 Alpha virt. eigenvalues -- 0.82980 0.83536 0.83963 0.84304 0.85231 Alpha virt. eigenvalues -- 0.87122 0.87789 0.88192 0.90554 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93924 0.95265 0.95797 0.99810 Alpha virt. eigenvalues -- 1.04385 1.07441 1.09903 1.12510 1.15956 Alpha virt. eigenvalues -- 1.18569 1.20355 1.24447 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36648 1.37521 1.43020 1.45295 1.46481 Alpha virt. eigenvalues -- 1.52158 1.52198 1.61257 1.61875 1.63151 Alpha virt. eigenvalues -- 1.63747 1.64337 1.68294 1.70683 1.71444 Alpha virt. eigenvalues -- 1.74742 1.77000 1.77654 1.79034 1.83588 Alpha virt. eigenvalues -- 1.86627 1.87976 1.89614 1.89946 1.92399 Alpha virt. eigenvalues -- 1.95557 1.96093 1.96222 1.97192 1.97357 Alpha virt. eigenvalues -- 2.00421 2.01756 2.04342 2.04706 2.06652 Alpha virt. eigenvalues -- 2.09437 2.11716 2.12004 2.17463 2.19234 Alpha virt. eigenvalues -- 2.21704 2.23103 2.24027 2.27508 2.29313 Alpha virt. eigenvalues -- 2.31989 2.34461 2.35501 2.35724 2.37543 Alpha virt. eigenvalues -- 2.40444 2.41224 2.44533 2.44855 2.47516 Alpha virt. eigenvalues -- 2.48842 2.48949 2.52981 2.55292 2.55312 Alpha virt. eigenvalues -- 2.58018 2.59801 2.60374 2.62421 2.63492 Alpha virt. eigenvalues -- 2.64548 2.66930 2.71450 2.72968 2.73642 Alpha virt. eigenvalues -- 2.76345 2.77590 2.78019 2.79171 2.80535 Alpha virt. eigenvalues -- 2.83724 2.83788 2.89846 2.91969 2.92612 Alpha virt. eigenvalues -- 2.94265 2.96855 3.01814 3.02579 3.09965 Alpha virt. eigenvalues -- 3.23785 3.24198 3.26768 3.28062 3.32419 Alpha virt. eigenvalues -- 3.36586 3.40759 3.42088 3.43592 3.43804 Alpha virt. eigenvalues -- 3.46299 3.54862 3.68314 4.06988 4.30812 Alpha virt. eigenvalues -- 4.32064 4.40425 4.46224 4.56279 4.61659 Alpha virt. eigenvalues -- 4.71127 4.78723 4.85246 5.18238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14846 -19.14846 -10.27118 -10.23802 -10.23784 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00013 0.00021 2 2S -0.00002 -0.00006 -0.00011 -0.00028 0.00058 3 2PX -0.00004 -0.00001 0.00007 0.00001 0.00003 4 2PY -0.00001 -0.00004 -0.00003 -0.00005 -0.00007 5 2PZ -0.00002 0.00000 0.00000 0.00015 -0.00022 6 3S 0.00005 0.00028 0.00100 -0.00002 -0.00301 7 3PX 0.00001 -0.00004 -0.00006 0.00002 0.00009 8 3PY 0.00002 0.00005 -0.00015 0.00047 -0.00225 9 3PZ -0.00007 -0.00019 -0.00047 -0.00044 0.00099 10 4XX 0.00004 -0.00002 -0.00010 -0.00010 0.00017 11 4YY 0.00003 -0.00001 -0.00004 -0.00011 0.00023 12 4ZZ 0.00002 -0.00001 -0.00002 -0.00012 0.00016 13 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 14 4XZ 0.00002 0.00002 -0.00001 0.00009 -0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00005 0.00006 16 2 C 1S 0.00002 0.00001 0.00004 0.00138 -0.00133 17 2S 0.00007 0.00004 0.00018 -0.00023 0.00042 18 2PX -0.00005 -0.00004 0.00002 0.00007 0.00021 19 2PY 0.00002 0.00000 0.00002 -0.00003 0.00001 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00030 21 3S 0.00006 -0.00001 -0.00116 0.00345 -0.00571 22 3PX 0.00031 0.00028 0.00023 -0.00192 0.00277 23 3PY -0.00012 -0.00014 -0.00071 0.00056 -0.00157 24 3PZ -0.00013 -0.00028 -0.00058 -0.00045 0.00001 25 4XX 0.00003 -0.00001 0.00000 -0.00022 0.00014 26 4YY 0.00004 0.00001 0.00003 -0.00015 0.00022 27 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00025 28 4XY 0.00001 0.00001 0.00003 -0.00002 0.00006 29 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 30 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00001 31 3 C 1S -0.00001 0.00001 0.00004 0.00135 0.00137 32 2S -0.00005 0.00007 0.00018 -0.00022 -0.00043 33 2PX 0.00003 -0.00006 0.00002 0.00008 -0.00021 34 2PY 0.00002 -0.00001 -0.00002 0.00002 0.00001 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00030 36 3S -0.00005 0.00002 -0.00116 0.00330 0.00581 37 3PX -0.00015 0.00039 0.00023 -0.00184 -0.00283 38 3PY -0.00005 0.00018 0.00071 -0.00051 -0.00158 39 3PZ -0.00001 -0.00031 -0.00058 -0.00045 -0.00003 40 4XX -0.00003 0.00001 0.00000 -0.00021 -0.00014 41 4YY -0.00003 0.00003 0.00003 -0.00014 -0.00022 42 4ZZ -0.00001 0.00002 0.00004 -0.00024 -0.00025 43 4XY 0.00001 -0.00002 -0.00003 0.00002 0.00006 44 4XZ 0.00002 -0.00001 0.00004 -0.00006 -0.00006 45 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00001 46 4 C 1S -0.00001 -0.00001 -0.00006 -0.00013 -0.00022 47 2S -0.00001 -0.00007 -0.00011 -0.00027 -0.00058 48 2PX 0.00003 -0.00003 0.00007 0.00001 -0.00003 49 2PY 0.00000 0.00004 0.00003 0.00005 -0.00007 50 2PZ 0.00002 -0.00001 0.00000 0.00015 0.00023 51 3S 0.00008 0.00027 0.00100 -0.00010 0.00301 52 3PX -0.00003 -0.00003 -0.00006 0.00002 -0.00009 53 3PY -0.00001 -0.00005 0.00015 -0.00041 -0.00227 54 3PZ -0.00002 -0.00021 -0.00047 -0.00042 -0.00100 55 4XX -0.00004 0.00000 -0.00010 -0.00009 -0.00017 56 4YY -0.00003 0.00001 -0.00004 -0.00010 -0.00023 57 4ZZ -0.00003 0.00000 -0.00002 -0.00011 -0.00016 58 4XY 0.00002 -0.00001 -0.00001 0.00007 0.00009 59 4XZ -0.00001 0.00002 -0.00001 0.00009 0.00011 60 4YZ 0.00000 -0.00001 -0.00002 -0.00006 0.00005 61 5 H 1S 0.00000 0.00001 0.00000 0.00012 -0.00009 62 2S 0.00005 0.00008 -0.00002 0.00031 -0.00059 63 3PX 0.00000 0.00000 0.00002 0.00000 -0.00002 64 3PY 0.00000 0.00000 0.00002 0.00003 0.00002 65 3PZ 0.00000 -0.00001 0.00002 -0.00005 0.00005 66 6 H 1S 0.00000 0.00000 0.00000 0.00011 0.00009 67 2S -0.00001 0.00009 -0.00002 0.00029 0.00060 68 3PX 0.00001 0.00000 0.00002 0.00000 0.00002 69 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00002 70 3PZ 0.00000 -0.00001 0.00002 -0.00005 -0.00006 71 7 C 1S 0.00000 -0.00001 -0.00018 0.71170 -0.69299 72 2S 0.00013 0.00014 -0.00040 0.03562 -0.03600 73 2PX -0.00030 -0.00014 -0.00001 -0.00042 0.00027 74 2PY -0.00012 -0.00008 -0.00016 0.00006 0.00008 75 2PZ 0.00010 0.00003 -0.00002 0.00033 -0.00037 76 3S -0.00174 -0.00079 0.00124 -0.01092 0.02549 77 3PX 0.00164 0.00035 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2PX 0.69522 149 2PY 0.68221 150 2PZ 0.70969 151 3S 0.58290 152 3PX 0.27664 153 3PY 0.26061 154 3PZ 0.29795 155 4XX -0.00572 156 4YY -0.00467 157 4ZZ -0.00785 158 4XY 0.00668 159 4XZ 0.00642 160 4YZ 0.00640 161 17 H 1S 0.53529 162 2S 0.35828 163 3PX 0.00239 164 3PY 0.00289 165 3PZ 0.00670 166 18 H 1S 0.53542 167 2S 0.34845 168 3PX 0.00547 169 3PY 0.00287 170 3PZ 0.00363 171 19 C 1S 1.99200 172 2S 0.71667 173 2PX 0.71456 174 2PY 0.53805 175 2PZ 0.72690 176 3S 0.41158 177 3PX 0.21133 178 3PY 0.09848 179 3PZ 0.22623 180 4XX 0.00117 181 4YY 0.00452 182 4ZZ 0.00067 183 4XY 0.01901 184 4XZ 0.00713 185 4YZ 0.02004 186 20 H 1S 0.54644 187 2S 0.35579 188 3PX 0.00197 189 3PY 0.00125 190 3PZ 0.00775 191 21 O 1S 1.99233 192 2S 0.89204 193 2PX 0.87708 194 2PY 0.96160 195 2PZ 1.07783 196 3S 1.02928 197 3PX 0.47947 198 3PY 0.56861 199 3PZ 0.63847 200 4XX 0.00578 201 4YY -0.00336 202 4ZZ -0.01139 203 4XY 0.00779 204 4XZ 0.00343 205 4YZ 0.00534 206 22 O 1S 1.99233 207 2S 0.89204 208 2PX 0.87709 209 2PY 0.96158 210 2PZ 1.07784 211 3S 1.02928 212 3PX 0.47947 213 3PY 0.56860 214 3PZ 0.63847 215 4XX 0.00578 216 4YY -0.00335 217 4ZZ -0.01139 218 4XY 0.00779 219 4XZ 0.00343 220 4YZ 0.00534 221 23 H 1S 0.54664 222 2S 0.34580 223 3PX 0.00745 224 3PY 0.00103 225 3PZ 0.00225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897270 0.358987 -0.048448 0.656938 0.378765 -0.045776 2 C 0.358987 5.048850 0.006716 -0.048449 -0.041197 0.005271 3 C -0.048448 0.006716 5.048843 0.358986 0.005271 -0.041196 4 C 0.656938 -0.048449 0.358986 4.897280 -0.045775 0.378765 5 H 0.378765 -0.041197 0.005271 -0.045775 0.624963 -0.007260 6 H -0.045776 0.005271 -0.041196 0.378765 -0.007260 0.624963 7 C -0.028243 0.341006 -0.049703 -0.028187 0.002049 0.000113 8 H 0.005933 -0.063456 0.002704 0.000919 -0.000182 0.000019 9 C -0.028183 -0.049701 0.341012 -0.028247 0.000113 0.002049 10 H 0.000918 0.002704 -0.063463 0.005934 0.000019 -0.000182 11 H 0.006467 0.000028 0.379806 -0.036533 -0.000142 -0.006246 12 H -0.036532 0.379805 0.000028 0.006467 -0.006246 -0.000142 13 C -0.030018 -0.045533 0.328257 -0.032229 -0.000058 0.002772 14 H 0.001047 0.001109 -0.035417 0.005070 0.000019 -0.000182 15 H 0.002201 0.001554 -0.025163 -0.004838 -0.000010 0.000563 16 C -0.032230 0.328256 -0.045530 -0.030019 0.002772 -0.000058 17 H 0.005069 -0.035416 0.001109 0.001047 -0.000182 0.000019 18 H -0.004838 -0.025165 0.001554 0.002201 0.000563 -0.000010 19 C 0.000893 0.000207 0.000207 0.000894 -0.000091 -0.000091 20 H 0.001411 0.002621 0.002621 0.001410 0.000339 0.000338 21 O 0.005528 -0.050357 0.000161 -0.000907 0.000161 -0.000026 22 O -0.000907 0.000160 -0.050365 0.005529 -0.000026 0.000162 23 H 0.000354 -0.000425 -0.000425 0.000354 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.028243 0.005933 -0.028183 0.000918 0.006467 -0.036532 2 C 0.341006 -0.063456 -0.049701 0.002704 0.000028 0.379805 3 C -0.049703 0.002704 0.341012 -0.063463 0.379806 0.000028 4 C -0.028187 0.000919 -0.028247 0.005934 -0.036533 0.006467 5 H 0.002049 -0.000182 0.000113 0.000019 -0.000142 -0.006246 6 H 0.000113 0.000019 0.002049 -0.000182 -0.006246 -0.000142 7 C 4.845957 0.376230 0.329741 -0.034707 0.005621 -0.036905 8 H 0.376230 0.658290 -0.034705 -0.006530 -0.000201 -0.004410 9 C 0.329741 -0.034705 4.845945 0.376236 -0.036912 0.005620 10 H -0.034707 -0.006530 0.376236 0.658297 -0.004413 -0.000201 11 H 0.005621 -0.000201 -0.036912 -0.004413 0.639417 0.000000 12 H -0.036905 -0.004410 0.005620 -0.000201 0.000000 0.639412 13 C -0.015524 0.000630 -0.034679 -0.001052 -0.035507 0.005418 14 H 0.001464 -0.000434 -0.006179 0.006515 -0.002122 -0.000165 15 H 0.000255 0.000021 0.003677 -0.000221 -0.003026 -0.000139 16 C -0.034677 -0.001051 -0.015522 0.000629 0.005418 -0.035508 17 H -0.006178 0.006513 0.001464 -0.000434 -0.000165 -0.002123 18 H 0.003677 -0.000221 0.000255 0.000021 -0.000139 -0.003025 19 C -0.057634 0.006042 -0.057633 0.006042 -0.000354 -0.000353 20 H 0.001049 -0.000524 0.001050 -0.000524 0.000095 0.000095 21 O 0.238264 -0.040457 -0.035047 0.002283 -0.000067 0.000289 22 O -0.035048 0.002283 0.238263 -0.040458 0.000289 -0.000067 23 H 0.003082 0.000241 0.003082 0.000241 -0.000004 -0.000004 13 14 15 16 17 18 1 C -0.030018 0.001047 0.002201 -0.032230 0.005069 -0.004838 2 C -0.045533 0.001109 0.001554 0.328256 -0.035416 -0.025165 3 C 0.328257 -0.035417 -0.025163 -0.045530 0.001109 0.001554 4 C -0.032229 0.005070 -0.004838 -0.030019 0.001047 0.002201 5 H -0.000058 0.000019 -0.000010 0.002772 -0.000182 0.000563 6 H 0.002772 -0.000182 0.000563 -0.000058 0.000019 -0.000010 7 C -0.015524 0.001464 0.000255 -0.034677 -0.006178 0.003677 8 H 0.000630 -0.000434 0.000021 -0.001051 0.006513 -0.000221 9 C -0.034679 -0.006179 0.003677 -0.015522 0.001464 0.000255 10 H -0.001052 0.006515 -0.000221 0.000629 -0.000434 0.000021 11 H -0.035507 -0.002122 -0.003026 0.005418 -0.000165 -0.000139 12 H 0.005418 -0.000165 -0.000139 -0.035508 -0.002123 -0.003025 13 C 5.002800 0.369314 0.375634 0.353433 -0.032464 -0.030838 14 H 0.369314 0.641263 -0.037588 -0.032464 -0.010267 0.004504 15 H 0.375634 -0.037588 0.620817 -0.030839 0.004504 -0.011497 16 C 0.353433 -0.032464 -0.030839 5.002791 0.369314 0.375635 17 H -0.032464 -0.010267 0.004504 0.369314 0.641263 -0.037589 18 H -0.030838 0.004504 -0.011497 0.375635 -0.037589 0.620817 19 C -0.000023 -0.000009 0.000002 -0.000023 -0.000009 0.000002 20 H -0.000088 -0.000003 0.000001 -0.000088 -0.000003 0.000001 21 O 0.000232 0.000001 0.000002 0.002762 0.000072 -0.000066 22 O 0.002763 0.000072 -0.000066 0.000232 0.000001 0.000002 23 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 19 20 21 22 23 1 C 0.000893 0.001411 0.005528 -0.000907 0.000354 2 C 0.000207 0.002621 -0.050357 0.000160 -0.000425 3 C 0.000207 0.002621 0.000161 -0.050365 -0.000425 4 C 0.000894 0.001410 -0.000907 0.005529 0.000354 5 H -0.000091 0.000339 0.000161 -0.000026 -0.000003 6 H -0.000091 0.000338 -0.000026 0.000162 -0.000003 7 C -0.057634 0.001049 0.238264 -0.035048 0.003082 8 H 0.006042 -0.000524 -0.040457 0.002283 0.000241 9 C -0.057633 0.001050 -0.035047 0.238263 0.003082 10 H 0.006042 -0.000524 0.002283 -0.040458 0.000241 11 H -0.000354 0.000095 -0.000067 0.000289 -0.000004 12 H -0.000353 0.000095 0.000289 -0.000067 -0.000004 13 C -0.000023 -0.000088 0.000232 0.002763 0.000014 14 H -0.000009 -0.000003 0.000001 0.000072 0.000000 15 H 0.000002 0.000001 0.000002 -0.000066 0.000000 16 C -0.000023 -0.000088 0.002762 0.000232 0.000014 17 H -0.000009 -0.000003 0.000072 0.000001 0.000000 18 H 0.000002 0.000001 -0.000066 0.000002 0.000000 19 C 4.519322 0.368773 0.263923 0.263922 0.374308 20 H 0.368773 0.705001 -0.049443 -0.049444 -0.071491 21 O 0.263923 -0.049443 8.269526 -0.049079 -0.033450 22 O 0.263922 -0.049444 -0.049079 8.269542 -0.033450 23 H 0.374308 -0.071491 -0.033450 -0.033450 0.660733 Mulliken charges: 1 1 C -0.066605 2 C -0.117575 3 C -0.117564 4 C -0.066610 5 H 0.086138 6 H 0.086137 7 C 0.178297 8 H 0.092345 9 C 0.178300 10 H 0.092344 11 H 0.088689 12 H 0.088687 13 C -0.183252 14 H 0.094452 15 H 0.104155 16 C -0.183247 17 H 0.094452 18 H 0.104155 19 C 0.311682 20 H 0.086802 21 O -0.524305 22 O -0.524309 23 H 0.096831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019533 2 C -0.028887 3 C -0.028875 4 C 0.019527 7 C 0.270642 9 C 0.270644 13 C 0.015355 16 C 0.015361 19 C 0.495314 21 O -0.524305 22 O -0.524309 APT charges: 1 1 C -0.037390 2 C 0.047052 3 C 0.047050 4 C -0.037389 5 H 0.013520 6 H 0.013517 7 C 0.431502 8 H -0.068011 9 C 0.431492 10 H -0.068015 11 H -0.040703 12 H -0.040704 13 C 0.088339 14 H -0.041049 15 H -0.039202 16 C 0.088338 17 H -0.041050 18 H -0.039203 19 C 0.832188 20 H -0.090107 21 O -0.686323 22 O -0.686324 23 H -0.077527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023871 2 C 0.006348 3 C 0.006347 4 C -0.023871 7 C 0.363491 9 C 0.363477 13 C 0.008088 16 C 0.008085 19 C 0.664554 21 O -0.686323 22 O -0.686324 Electronic spatial extent (au): = 1342.6602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6820 Y= 0.0000 Z= 0.0834 Tot= 1.6840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8165 YY= -66.7491 ZZ= -62.2197 XY= -0.0001 XZ= -2.0025 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8207 ZZ= 2.7088 XY= -0.0001 XZ= -2.0025 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2537 YYY= 0.0003 ZZZ= -1.3499 XYY= 6.8257 XXY= -0.0003 XXZ= 3.2408 XZZ= -5.0590 YZZ= -0.0001 YYZ= 1.5623 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.8150 YYYY= -445.9170 ZZZZ= -350.4033 XXXY= 0.0008 XXXZ= -5.8773 YYYX= -0.0008 YYYZ= -0.0004 ZZZX= 2.2313 ZZZY= 0.0003 XXYY= -250.1012 XXZZ= -222.9445 YYZZ= -128.8274 XXYZ= -0.0008 YYXZ= 0.7134 ZZXY= -0.0005 N-N= 6.749894217547D+02 E-N=-2.515273369080D+03 KE= 4.960500817393D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148460 29.025957 2 O -19.148455 29.025960 3 O -10.271175 15.889131 4 O -10.238022 15.887185 5 O -10.237836 15.895344 6 O -10.192482 15.895661 7 O -10.192452 15.886025 8 O -10.189128 15.883604 9 O -10.188948 15.890435 10 O -10.182365 15.875604 11 O -10.181514 15.889358 12 O -1.079140 2.273352 13 O -0.988724 2.736335 14 O -0.863635 1.367440 15 O -0.752058 1.615502 16 O -0.751050 1.503975 17 O -0.742416 1.493907 18 O -0.639373 1.700188 19 O -0.613708 1.657074 20 O -0.594265 1.498666 21 O -0.592611 1.389905 22 O -0.528137 1.003770 23 O -0.498776 1.576569 24 O -0.496778 1.187474 25 O -0.482624 1.451659 26 O -0.463034 1.150817 27 O -0.437563 1.467480 28 O -0.424999 1.182177 29 O -0.409607 1.245790 30 O -0.399624 1.352888 31 O -0.392349 1.551487 32 O -0.380123 1.273057 33 O -0.377318 1.415787 34 O -0.348874 1.568280 35 O -0.344641 1.575015 36 O -0.325667 2.227657 37 O -0.308784 1.462161 38 O -0.302125 1.576673 39 O -0.262346 1.602644 40 O -0.257693 2.133787 41 O -0.232329 1.739259 42 V 0.016547 1.383396 43 V 0.076171 0.907687 44 V 0.097210 1.294648 45 V 0.116812 0.925128 46 V 0.126001 1.675461 47 V 0.139269 1.040265 48 V 0.145138 1.230702 49 V 0.145354 1.295890 50 V 0.161639 1.279881 51 V 0.163193 1.447221 52 V 0.164758 1.448749 53 V 0.183831 1.229667 54 V 0.185343 1.253335 55 V 0.194983 1.327227 56 V 0.205814 1.744394 57 V 0.211017 1.605456 58 V 0.223377 1.662784 59 V 0.228127 1.347719 60 V 0.237367 2.261350 61 V 0.239502 1.333751 62 V 0.256138 1.660078 63 V 0.282548 1.896292 64 V 0.315309 2.137725 65 V 0.343507 1.936066 66 V 0.409888 1.787952 67 V 0.412489 2.582913 68 V 0.476657 1.580096 69 V 0.504500 2.094223 70 V 0.523526 1.907545 71 V 0.530277 1.886653 72 V 0.539343 2.601754 73 V 0.555778 2.123338 74 V 0.559529 2.309830 75 V 0.580698 1.857444 76 V 0.593822 2.440515 77 V 0.602890 2.251784 78 V 0.613618 2.506145 79 V 0.633805 2.056594 80 V 0.637168 2.724098 81 V 0.651456 2.559622 82 V 0.678099 2.273002 83 V 0.683731 2.597622 84 V 0.696946 2.278212 85 V 0.722344 2.105797 86 V 0.744586 2.243241 87 V 0.789381 2.405768 88 V 0.791578 2.454364 89 V 0.805058 2.665924 90 V 0.806396 2.345761 91 V 0.819550 2.417643 92 V 0.829798 2.638081 93 V 0.835360 2.546984 94 V 0.839627 2.460591 95 V 0.843041 2.259722 96 V 0.852306 2.575958 97 V 0.871224 2.305083 98 V 0.877889 2.768691 99 V 0.881923 2.488833 100 V 0.905543 2.446739 101 V 0.917036 2.643846 102 V 0.930415 2.607268 103 V 0.939238 2.626257 104 V 0.952653 2.452094 105 V 0.957969 2.499153 106 V 0.998098 2.575094 107 V 1.043848 2.708435 108 V 1.074411 2.471372 109 V 1.099026 2.574354 110 V 1.125104 2.524657 111 V 1.159560 2.435389 112 V 1.185690 2.793243 113 V 1.203551 2.245103 114 V 1.244474 2.387300 115 V 1.251813 2.333507 116 V 1.287076 2.625483 117 V 1.366477 2.958630 118 V 1.375210 2.792995 119 V 1.430204 2.564172 120 V 1.452951 2.569446 121 V 1.464808 2.585768 122 V 1.521583 2.630661 123 V 1.521975 2.700537 124 V 1.612570 2.793397 125 V 1.618747 2.681096 126 V 1.631508 2.810190 127 V 1.637474 2.771723 128 V 1.643373 2.872161 129 V 1.682937 2.962671 130 V 1.706834 2.875887 131 V 1.714437 3.034828 132 V 1.747425 2.993243 133 V 1.770000 2.839055 134 V 1.776539 2.945002 135 V 1.790338 3.058971 136 V 1.835877 3.312603 137 V 1.866269 3.019206 138 V 1.879756 3.315393 139 V 1.896139 3.223270 140 V 1.899455 3.310543 141 V 1.923993 3.145468 142 V 1.955572 3.315835 143 V 1.960932 3.255055 144 V 1.962216 3.306960 145 V 1.971922 3.466453 146 V 1.973571 3.571351 147 V 2.004206 3.209450 148 V 2.017556 3.474587 149 V 2.043423 3.286726 150 V 2.047061 3.384065 151 V 2.066521 3.157780 152 V 2.094368 3.422433 153 V 2.117160 3.600660 154 V 2.120036 3.305794 155 V 2.174631 3.710940 156 V 2.192341 3.354752 157 V 2.217038 3.471590 158 V 2.231027 3.393970 159 V 2.240267 3.450498 160 V 2.275080 3.328742 161 V 2.293129 3.620689 162 V 2.319888 3.648769 163 V 2.344606 3.699167 164 V 2.355007 3.551868 165 V 2.357239 3.610567 166 V 2.375430 3.497229 167 V 2.404443 3.683943 168 V 2.412241 3.357825 169 V 2.445327 3.494053 170 V 2.448551 3.516100 171 V 2.475157 3.367621 172 V 2.488424 3.563658 173 V 2.489493 3.874321 174 V 2.529811 3.740717 175 V 2.552915 3.683144 176 V 2.553119 3.776106 177 V 2.580184 3.602070 178 V 2.598014 3.942815 179 V 2.603739 3.781705 180 V 2.624210 3.930255 181 V 2.634923 3.875655 182 V 2.645480 3.974625 183 V 2.669303 4.020349 184 V 2.714503 3.991880 185 V 2.729680 3.929551 186 V 2.736417 3.866729 187 V 2.763453 4.051167 188 V 2.775898 4.140800 189 V 2.780185 3.890762 190 V 2.791709 3.922929 191 V 2.805355 4.134694 192 V 2.837239 4.107845 193 V 2.837883 4.131696 194 V 2.898455 4.249226 195 V 2.919692 4.536557 196 V 2.926121 4.345882 197 V 2.942651 4.219217 198 V 2.968551 4.238135 199 V 3.018144 4.225185 200 V 3.025786 4.362151 201 V 3.099652 4.734670 202 V 3.237852 5.118559 203 V 3.241985 4.987057 204 V 3.267685 5.029725 205 V 3.280623 5.025346 206 V 3.324185 4.967705 207 V 3.365864 5.089858 208 V 3.407590 5.395905 209 V 3.420883 5.010952 210 V 3.435918 5.306180 211 V 3.438039 5.145154 212 V 3.462994 5.157385 213 V 3.548621 5.184218 214 V 3.683136 5.671673 215 V 4.069881 10.862384 216 V 4.308121 10.760942 217 V 4.320636 9.859360 218 V 4.404254 10.045369 219 V 4.462242 10.168001 220 V 4.562791 10.508719 221 V 4.616592 9.941405 222 V 4.711266 10.563203 223 V 4.787228 10.679711 224 V 4.852464 11.056802 225 V 5.182381 12.038675 Total kinetic energy from orbitals= 4.960500817393D+02 Exact polarizability: 92.528 0.000 88.032 -4.597 0.000 85.804 Approx polarizability: 122.973 -0.001 143.887 -5.995 0.000 127.398 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 --- -6.3692 -0.0002 0.0002 0.0006 9.4570 9.5649 Low frequencies --- 81.6775 181.2834 221.3164 Diagonal vibrational polarizability: 11.7669810 3.6577423 7.3951900 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 -- 81.6774 181.2785 221.3159 Red. masses -- 4.7962 2.3104 1.8428 Frc consts -- 0.0189 0.0447 0.0532 IR Inten -- 0.0591 6.1861 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 2 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 3 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 4 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 5 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 6 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 7 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 8 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 9 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 10 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 11 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 12 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 13 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 14 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 15 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 16 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 17 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 18 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 19 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 20 1 0.00 0.40 0.00 0.63 0.00 0.16 0.00 -0.07 0.00 21 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 22 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 23 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 223.5268 340.7523 349.3438 Red. masses -- 4.2741 4.5494 2.4982 Frc consts -- 0.1258 0.3112 0.1796 IR Inten -- 5.9380 0.1438 0.9588 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.04 6 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.04 7 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 8 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 9 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 10 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 11 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 12 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 13 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 14 1 -0.21 0.00 -0.05 0.16 -0.12 0.06 0.34 0.00 0.15 15 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 16 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 17 1 -0.21 0.00 -0.04 -0.16 -0.12 -0.06 0.34 0.00 0.15 18 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 19 6 0.01 0.00 -0.03 0.00 -0.12 0.00 -0.08 0.00 0.01 20 1 0.26 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 21 8 -0.10 0.02 -0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 22 8 -0.10 -0.02 -0.20 -0.21 -0.04 -0.10 -0.07 0.00 0.01 23 1 -0.04 0.00 0.19 0.00 -0.32 0.00 -0.08 0.00 0.02 7 8 9 A A A Frequencies -- 408.1143 482.8595 567.6769 Red. masses -- 4.3939 3.6618 4.1674 Frc consts -- 0.4312 0.5030 0.7913 IR Inten -- 0.3862 1.3551 1.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.30 0.03 -0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.30 0.03 0.22 7 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 8 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 9 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 10 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 11 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 12 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 13 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.05 14 1 -0.04 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 15 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 16 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.05 17 1 0.04 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 18 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 19 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 21 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 22 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 23 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 640.7792 652.2443 734.3432 Red. masses -- 5.7623 4.1189 1.7759 Frc consts -- 1.3940 1.0324 0.5642 IR Inten -- 1.0338 0.0469 36.7505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 4 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 5 1 0.22 -0.22 0.10 0.38 -0.09 0.10 0.65 0.03 0.05 6 1 0.22 0.22 0.10 -0.38 -0.09 -0.10 0.65 -0.03 0.05 7 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 8 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.01 0.05 0.03 9 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 10 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.01 -0.05 0.03 11 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.02 0.03 0.01 12 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.02 -0.03 0.01 13 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 14 1 -0.04 0.03 -0.05 0.11 -0.02 -0.12 -0.03 -0.02 -0.05 15 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.10 0.07 -0.11 16 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 17 1 -0.04 -0.03 -0.05 -0.11 -0.02 0.12 -0.03 0.02 -0.05 18 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.10 -0.07 -0.11 19 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 20 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 21 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 22 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 13 14 15 A A A Frequencies -- 743.6315 788.7720 811.4263 Red. masses -- 6.6245 2.0811 4.8029 Frc consts -- 2.1583 0.7629 1.8632 IR Inten -- 4.6396 4.7111 6.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.02 0.00 0.00 -0.05 -0.04 0.08 2 6 -0.01 0.05 -0.02 -0.05 0.09 -0.05 0.06 0.04 0.03 3 6 -0.01 -0.05 -0.02 -0.05 -0.09 -0.05 -0.06 0.04 -0.03 4 6 0.08 0.00 -0.01 -0.02 0.00 0.00 0.05 -0.04 -0.08 5 1 -0.39 -0.03 -0.06 0.03 -0.06 -0.05 -0.18 0.04 0.13 6 1 -0.39 0.03 -0.06 0.03 0.06 -0.05 0.18 0.04 -0.13 7 6 0.07 0.14 -0.03 0.02 0.07 0.14 -0.03 0.20 0.09 8 1 0.00 0.01 0.02 0.11 0.22 0.09 -0.06 0.23 0.09 9 6 0.07 -0.14 -0.03 0.02 -0.07 0.14 0.03 0.20 -0.09 10 1 0.00 -0.01 0.02 0.11 -0.22 0.09 0.06 0.23 -0.09 11 1 -0.12 -0.06 -0.08 -0.09 -0.09 -0.10 0.21 0.05 0.10 12 1 -0.12 0.06 -0.08 -0.09 0.09 -0.10 -0.21 0.05 -0.10 13 6 -0.06 0.00 0.02 -0.02 -0.02 -0.08 -0.17 -0.05 0.05 14 1 0.00 0.01 0.03 0.32 0.25 0.05 -0.06 0.03 0.09 15 1 -0.09 -0.03 0.08 -0.18 -0.21 0.32 -0.30 0.05 0.18 16 6 -0.06 0.00 0.02 -0.02 0.02 -0.08 0.17 -0.05 -0.05 17 1 0.00 -0.01 0.03 0.32 -0.25 0.05 0.06 0.03 -0.09 18 1 -0.09 0.03 0.08 -0.18 0.21 0.32 0.30 0.05 -0.18 19 6 -0.14 0.00 0.12 0.04 0.00 -0.03 0.00 -0.03 0.00 20 1 -0.39 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 21 8 0.05 0.38 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 22 8 0.05 -0.38 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 23 1 -0.11 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 831.4476 857.4231 862.9863 Red. masses -- 2.2286 2.7222 2.1576 Frc consts -- 0.9077 1.1791 0.9467 IR Inten -- 0.2042 4.2470 9.2551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.01 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.01 5 1 0.03 -0.03 -0.13 -0.12 -0.30 -0.31 -0.20 0.03 0.01 6 1 0.03 0.03 -0.13 0.12 -0.30 0.31 -0.20 -0.03 0.01 7 6 0.00 0.07 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 8 1 0.06 0.15 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 9 6 0.00 -0.07 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 10 1 0.06 -0.15 0.05 -0.15 -0.23 -0.26 0.03 -0.17 0.00 11 1 0.06 -0.12 -0.12 -0.06 0.15 0.00 -0.46 0.03 -0.01 12 1 0.06 0.12 -0.12 0.05 0.15 0.00 -0.46 -0.03 -0.01 13 6 -0.02 -0.08 0.11 0.03 -0.05 -0.01 0.10 0.14 0.00 14 1 -0.36 -0.35 -0.02 0.08 -0.14 -0.04 -0.07 -0.05 -0.09 15 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.16 16 6 -0.02 0.08 0.11 -0.03 -0.05 0.01 0.10 -0.14 0.00 17 1 -0.36 0.35 -0.02 -0.08 -0.14 0.04 -0.07 0.05 -0.09 18 1 0.04 -0.24 -0.23 -0.09 -0.13 0.06 0.11 -0.34 -0.16 19 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 20 1 0.06 0.00 -0.02 0.00 0.01 0.00 0.06 0.00 -0.03 21 8 0.00 -0.03 -0.01 -0.03 0.01 -0.02 0.02 -0.02 0.00 22 8 0.00 0.03 -0.01 0.03 0.01 0.02 0.02 0.02 0.00 23 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 912.9220 956.8448 973.8500 Red. masses -- 2.3507 2.3617 1.3532 Frc consts -- 1.1543 1.2740 0.7561 IR Inten -- 11.9928 0.0167 1.0209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.04 2 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 -0.01 0.02 3 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 -0.01 -0.02 4 6 0.00 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.04 5 1 -0.07 0.09 0.05 0.00 -0.04 0.17 0.68 -0.05 -0.01 6 1 0.07 0.09 -0.05 0.00 0.04 0.17 -0.68 -0.05 0.01 7 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 8 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 9 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 10 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 11 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.07 0.00 -0.05 12 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.07 0.00 0.05 13 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.03 0.01 -0.01 14 1 -0.42 0.12 0.13 0.07 -0.30 -0.07 0.04 0.03 0.00 15 1 0.10 0.10 -0.16 0.00 0.00 -0.06 -0.08 0.02 0.06 16 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.03 0.01 0.01 17 1 0.42 0.12 -0.13 0.07 0.30 -0.07 -0.04 0.03 0.00 18 1 -0.10 0.10 0.16 0.00 0.00 -0.06 0.08 0.02 -0.06 19 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 20 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 21 8 0.02 0.06 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 22 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 994.2520 997.6718 1000.4350 Red. masses -- 3.1060 4.9142 2.1536 Frc consts -- 1.8091 2.8819 1.2700 IR Inten -- 51.9209 9.8505 3.4475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.12 2 6 -0.05 0.05 -0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 0.05 0.05 0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 0.03 -0.02 -0.06 -0.01 0.01 0.02 0.06 -0.01 -0.12 5 1 0.11 0.04 0.11 0.07 -0.04 0.00 0.15 0.17 0.26 6 1 -0.11 0.04 -0.11 0.07 0.04 0.00 -0.15 0.17 -0.26 7 6 0.11 -0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 8 1 0.39 0.00 0.00 0.27 0.19 -0.13 -0.12 -0.05 -0.01 9 6 -0.11 -0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 10 1 -0.39 0.00 0.00 0.27 -0.19 -0.13 0.12 -0.05 0.01 11 1 0.18 0.05 0.11 -0.17 0.00 -0.14 -0.32 0.07 0.27 12 1 -0.18 0.05 -0.11 -0.17 0.00 -0.14 0.32 0.07 -0.27 13 6 0.00 -0.01 0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 14 1 -0.25 0.02 0.08 -0.07 0.17 0.05 -0.12 -0.14 0.01 15 1 0.14 0.00 -0.14 0.01 -0.11 0.01 0.21 -0.14 -0.17 16 6 0.00 -0.01 -0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 17 1 0.25 0.02 -0.08 -0.07 -0.17 0.05 0.12 -0.13 -0.01 18 1 -0.14 0.00 0.14 0.01 0.11 0.01 -0.21 -0.14 0.17 19 6 0.00 0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 20 1 0.00 0.15 0.00 -0.18 0.00 0.18 0.00 -0.02 0.00 21 8 0.05 -0.11 -0.04 -0.05 -0.14 -0.01 -0.02 0.04 0.01 22 8 -0.05 -0.11 0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 23 1 0.00 0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 25 26 27 A A A Frequencies -- 1032.5634 1047.1256 1052.0014 Red. masses -- 3.9038 2.6906 2.4056 Frc consts -- 2.4523 1.7382 1.5686 IR Inten -- 0.7428 7.0775 9.2368 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 2 6 -0.10 0.21 0.05 0.15 0.00 0.02 0.03 0.04 -0.12 3 6 0.10 0.21 -0.05 0.15 0.00 0.02 0.03 -0.04 -0.12 4 6 -0.04 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 5 1 -0.05 -0.18 0.02 0.13 0.02 0.02 0.04 -0.25 -0.10 6 1 0.05 -0.18 -0.02 0.13 -0.02 0.02 0.04 0.25 -0.10 7 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 8 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 9 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 10 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 11 1 0.26 0.22 -0.15 0.15 0.00 0.06 0.16 -0.04 -0.12 12 1 -0.26 0.22 0.15 0.14 0.00 0.06 0.16 0.04 -0.12 13 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.02 14 1 0.05 0.01 0.04 -0.17 0.37 0.12 -0.05 0.05 -0.02 15 1 -0.24 0.00 0.15 0.06 -0.06 0.00 -0.21 0.45 0.08 16 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.02 17 1 -0.05 0.01 -0.04 -0.17 -0.37 0.12 -0.05 -0.05 -0.02 18 1 0.24 0.00 -0.15 0.06 0.06 0.01 -0.21 -0.45 0.08 19 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 20 1 0.00 -0.07 0.00 0.13 0.00 -0.07 -0.05 0.00 0.01 21 8 0.04 0.05 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 22 8 -0.04 0.05 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 28 29 30 A A A Frequencies -- 1105.7289 1109.1925 1136.2695 Red. masses -- 6.1759 1.7865 2.6245 Frc consts -- 4.4489 1.2950 1.9964 IR Inten -- 17.8612 0.0114 155.7127 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 -0.01 -0.04 -0.01 0.01 0.00 0.00 2 6 -0.06 0.01 -0.02 0.02 0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.01 0.02 -0.02 0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.01 -0.03 0.01 -0.04 0.01 0.01 0.00 0.00 5 1 -0.03 -0.02 0.00 0.01 -0.19 -0.11 -0.02 -0.04 -0.02 6 1 0.03 -0.02 0.00 -0.01 -0.19 0.11 -0.02 0.04 -0.02 7 6 0.35 -0.03 -0.17 0.00 0.03 -0.06 -0.09 -0.05 0.02 8 1 0.22 -0.26 -0.08 0.00 0.14 -0.10 0.00 0.22 -0.09 9 6 -0.35 -0.03 0.17 0.00 0.03 0.06 -0.09 0.05 0.02 10 1 -0.22 -0.26 0.08 0.00 0.14 0.10 0.00 -0.22 -0.09 11 1 0.28 0.01 0.13 -0.16 0.02 -0.45 0.22 0.00 0.20 12 1 -0.28 0.01 -0.13 0.16 0.02 0.45 0.22 0.00 0.20 13 6 0.00 0.02 -0.02 0.05 0.00 0.11 0.01 0.00 -0.01 14 1 0.05 0.07 0.00 -0.25 -0.10 0.05 0.03 -0.02 -0.02 15 1 0.01 -0.06 0.03 0.17 0.13 -0.18 -0.07 0.14 0.03 16 6 0.00 0.02 0.02 -0.05 0.00 -0.11 0.01 0.00 -0.01 17 1 -0.05 0.07 0.00 0.26 -0.10 -0.05 0.03 0.02 -0.02 18 1 -0.01 -0.06 -0.03 -0.17 0.13 0.18 -0.07 -0.14 0.03 19 6 0.00 -0.20 0.00 0.00 -0.03 0.00 -0.07 0.00 0.23 20 1 0.00 0.31 0.00 0.00 -0.03 0.00 -0.56 0.00 0.27 21 8 -0.17 0.07 0.09 -0.01 0.01 0.02 0.10 -0.05 -0.10 22 8 0.17 0.07 -0.09 0.01 0.01 -0.02 0.10 0.05 -0.10 23 1 0.00 0.10 0.00 0.00 0.08 0.00 0.10 0.00 -0.35 31 32 33 A A A Frequencies -- 1147.7025 1169.7982 1190.6922 Red. masses -- 1.0389 1.3335 1.8334 Frc consts -- 0.8063 1.0752 1.5314 IR Inten -- 1.8172 12.9529 121.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.02 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.02 4 6 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 5 1 -0.02 0.49 0.31 0.02 -0.10 -0.06 -0.03 0.09 0.04 6 1 -0.02 -0.49 0.31 0.02 0.10 -0.06 -0.03 -0.09 0.04 7 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 8 1 0.05 -0.15 0.07 -0.03 -0.19 0.10 -0.04 0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 10 1 0.05 0.15 0.07 -0.03 0.19 0.10 -0.04 -0.36 -0.18 11 1 0.07 -0.01 -0.30 -0.30 0.00 -0.17 0.29 -0.01 0.17 12 1 0.07 0.01 -0.30 -0.30 0.00 -0.17 0.29 0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.02 14 1 -0.08 0.13 0.04 -0.04 0.03 0.03 -0.04 0.06 0.01 15 1 -0.05 0.09 0.03 0.16 -0.24 -0.08 -0.13 0.18 0.06 16 6 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.02 -0.02 17 1 -0.08 -0.13 0.04 -0.04 -0.03 0.03 -0.04 -0.06 0.01 18 1 -0.05 -0.09 0.03 0.16 0.24 -0.08 -0.13 -0.18 0.06 19 6 0.00 0.00 0.02 0.12 0.00 0.06 0.14 0.00 0.00 20 1 -0.06 0.00 0.02 -0.39 0.00 0.12 -0.27 0.00 0.05 21 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.10 0.01 0.04 22 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.10 -0.01 0.04 23 1 0.02 0.00 -0.05 0.26 0.00 -0.44 0.23 0.00 -0.33 34 35 36 A A A Frequencies -- 1205.5090 1216.8719 1254.3261 Red. masses -- 1.2527 1.0653 1.2576 Frc consts -- 1.0726 0.9294 1.1658 IR Inten -- 2.9633 0.1936 0.0895 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.04 -0.23 -0.14 0.00 -0.01 0.00 0.00 -0.03 -0.01 6 1 -0.04 0.23 -0.14 0.00 -0.01 0.00 0.00 -0.03 0.01 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 8 1 0.02 0.02 -0.01 -0.01 0.09 -0.04 0.10 0.16 -0.03 9 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 10 1 0.02 -0.02 -0.01 0.01 0.09 0.04 -0.10 0.16 0.03 11 1 0.21 0.04 -0.29 -0.01 0.00 -0.04 -0.41 0.00 -0.15 12 1 0.21 -0.04 -0.29 0.01 0.00 0.04 0.41 0.00 0.15 13 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 14 1 -0.30 0.40 0.15 0.00 -0.01 0.00 -0.07 0.31 0.08 15 1 0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 -0.01 16 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 17 1 -0.30 -0.40 0.15 0.00 -0.01 0.00 0.07 0.31 -0.08 18 1 0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 -0.38 0.01 19 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 20 1 0.04 0.00 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 21 8 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 22 8 0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 23 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 1265.2465 1276.5650 1317.6026 Red. masses -- 1.6967 1.3511 1.3854 Frc consts -- 1.6004 1.2973 1.4170 IR Inten -- 1.7140 0.8589 0.3934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 5 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 6 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 7 6 -0.05 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 8 1 0.19 -0.23 0.13 -0.11 -0.03 0.00 -0.01 0.55 -0.20 9 6 -0.05 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 10 1 0.19 0.23 0.13 0.11 -0.03 0.00 0.01 0.55 0.20 11 1 0.14 0.06 -0.23 0.40 0.02 -0.25 0.21 0.02 -0.13 12 1 0.14 -0.06 -0.23 -0.40 0.02 0.25 -0.21 0.02 0.13 13 6 -0.01 -0.01 -0.04 0.05 -0.01 -0.06 -0.02 0.03 0.01 14 1 0.15 -0.10 -0.06 -0.17 0.41 0.08 0.14 -0.18 -0.06 15 1 -0.26 0.31 0.14 0.11 -0.19 -0.02 0.02 -0.01 -0.01 16 6 -0.01 0.01 -0.04 -0.05 -0.01 0.06 0.02 0.03 -0.01 17 1 0.15 0.10 -0.06 0.17 0.41 -0.08 -0.14 -0.18 0.06 18 1 -0.26 -0.31 0.14 -0.11 -0.19 0.02 -0.02 -0.01 0.01 19 6 0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 22 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 23 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1334.6896 1348.0012 1350.7114 Red. masses -- 1.3331 1.2355 1.4633 Frc consts -- 1.3992 1.3228 1.5729 IR Inten -- 0.2616 1.9192 0.4044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 0.01 -0.02 -0.01 -0.03 0.02 0.00 -0.04 0.02 -0.10 3 6 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.04 0.02 0.10 4 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 5 1 -0.01 0.25 0.15 0.00 0.00 0.00 0.00 0.12 0.12 6 1 0.01 0.25 -0.15 0.00 0.00 0.00 0.00 0.12 -0.12 7 6 0.00 0.03 -0.01 -0.03 -0.02 -0.01 0.05 0.02 0.03 8 1 -0.10 -0.18 0.06 0.50 0.10 -0.01 -0.22 -0.08 0.05 9 6 0.00 0.03 0.01 -0.03 0.02 -0.01 -0.05 0.02 -0.03 10 1 0.10 -0.18 -0.06 0.50 -0.10 -0.01 0.22 -0.08 -0.05 11 1 0.09 -0.01 -0.24 0.24 -0.01 -0.12 -0.18 0.03 -0.44 12 1 -0.09 -0.01 0.24 0.24 0.01 -0.12 0.18 0.03 0.44 13 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.03 -0.02 14 1 0.20 -0.27 -0.09 0.16 -0.16 -0.07 0.02 -0.01 -0.01 15 1 0.21 -0.33 -0.12 0.20 -0.21 -0.12 -0.19 0.32 0.11 16 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.03 0.02 17 1 -0.20 -0.27 0.09 0.16 0.16 -0.07 -0.02 -0.01 0.01 18 1 -0.21 -0.33 0.12 0.20 0.21 -0.12 0.19 0.32 -0.11 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.10 0.00 21 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 22 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 23 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.15 0.00 43 44 45 A A A Frequencies -- 1360.9542 1368.1039 1406.9727 Red. masses -- 1.2708 1.4326 1.4886 Frc consts -- 1.3868 1.5798 1.7362 IR Inten -- 0.0263 2.4069 1.4014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 2 6 0.02 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 -0.02 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.03 5 1 -0.02 0.31 0.18 -0.01 0.02 0.01 0.00 -0.02 -0.05 6 1 0.02 0.31 -0.18 -0.01 -0.02 0.01 0.00 0.02 -0.05 7 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 8 1 0.54 0.02 0.02 -0.34 -0.30 0.16 -0.41 0.18 -0.14 9 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 10 1 -0.54 0.02 -0.02 -0.34 0.30 0.16 -0.41 -0.18 -0.14 11 1 0.01 0.02 -0.12 0.40 0.00 0.13 -0.01 -0.03 -0.41 12 1 -0.01 0.02 0.12 0.40 0.00 0.13 -0.01 0.03 -0.41 13 6 0.02 -0.02 -0.01 0.00 0.05 0.01 -0.01 0.05 -0.01 14 1 -0.04 0.03 0.01 0.07 -0.09 -0.04 0.16 -0.20 -0.09 15 1 -0.06 0.09 0.04 0.15 -0.16 -0.08 0.02 -0.07 0.02 16 6 -0.02 -0.02 0.01 0.00 -0.05 0.01 -0.01 -0.05 -0.01 17 1 0.04 0.03 -0.01 0.07 0.09 -0.04 0.16 0.20 -0.09 18 1 0.06 0.09 -0.04 0.15 0.16 -0.08 0.02 0.07 0.02 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 21 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 22 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 23 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1421.4796 1448.3741 1501.6505 Red. masses -- 1.6461 1.2821 1.0791 Frc consts -- 1.9597 1.5847 1.4336 IR Inten -- 0.7105 9.9283 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 -0.01 0.40 0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 6 1 0.01 0.40 -0.19 0.00 -0.02 0.01 0.00 0.03 -0.01 7 6 0.04 -0.03 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 8 1 -0.34 0.17 -0.10 0.20 0.08 -0.01 -0.05 0.02 -0.01 9 6 -0.04 -0.03 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 10 1 0.34 0.17 0.10 -0.20 0.08 0.01 0.05 0.02 0.01 11 1 -0.01 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 12 1 0.01 0.04 -0.22 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 14 1 -0.07 0.19 0.07 -0.01 -0.02 -0.01 -0.43 -0.23 -0.13 15 1 0.00 0.06 -0.05 -0.02 0.00 0.03 -0.13 -0.24 0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 17 1 0.07 0.19 -0.07 0.01 -0.02 0.01 0.43 -0.23 0.13 18 1 0.00 0.06 0.05 0.02 0.00 -0.03 0.13 -0.24 -0.41 19 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 21 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 1 0.00 0.13 0.00 0.00 0.61 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1520.8563 1565.4365 1690.8739 Red. masses -- 1.0949 1.0959 5.7660 Frc consts -- 1.4921 1.5823 9.7129 IR Inten -- 3.4667 3.7454 1.2402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.02 11 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 12 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 15 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 16 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 18 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 19 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.15 0.00 -0.69 0.01 0.00 -0.04 52 53 54 A A A Frequencies -- 3001.9281 3037.2091 3042.6015 Red. masses -- 1.0614 1.0849 1.0682 Frc consts -- 5.6353 5.8963 5.8264 IR Inten -- 106.8434 2.9813 31.0812 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 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 -0.02 -0.05 0.00 0.01 0.02 8 1 0.00 0.01 0.03 -0.05 0.25 0.62 0.02 -0.08 -0.21 9 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.01 -0.02 10 1 0.00 -0.01 0.03 0.05 0.25 -0.62 -0.02 -0.08 0.21 11 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 12 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 13 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.04 14 1 0.00 0.00 0.00 -0.01 -0.07 0.20 -0.03 -0.21 0.58 15 1 0.00 0.00 0.00 -0.06 -0.02 -0.04 -0.20 -0.08 -0.14 16 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.04 17 1 0.00 0.00 0.00 0.01 -0.07 -0.20 0.03 -0.21 -0.58 18 1 0.00 0.00 0.00 0.06 -0.02 0.04 0.20 -0.08 0.14 19 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.35 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.9118 3056.5015 3062.0743 Red. masses -- 1.0821 1.0730 1.1023 Frc consts -- 5.9346 5.9061 6.0893 IR Inten -- 8.3015 96.6407 87.8045 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 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 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 8 1 -0.04 0.22 0.53 -0.02 0.11 0.27 0.02 -0.10 -0.24 9 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 -0.01 0.02 10 1 -0.04 -0.22 0.53 -0.02 -0.11 0.27 0.02 0.10 -0.24 11 1 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 12 1 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 13 6 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.01 -0.01 0.01 14 1 0.01 0.12 -0.32 -0.02 -0.18 0.49 0.01 0.04 -0.11 15 1 0.11 0.05 0.08 -0.21 -0.09 -0.14 0.06 0.02 0.04 16 6 -0.01 0.01 0.02 0.02 -0.02 -0.03 -0.01 0.01 0.01 17 1 0.01 -0.12 -0.32 -0.02 0.18 0.49 0.01 -0.04 -0.11 18 1 0.11 -0.05 0.08 -0.21 0.09 -0.14 0.06 -0.02 0.04 19 6 0.02 0.00 0.01 0.03 0.00 0.02 0.07 0.00 0.04 20 1 -0.01 0.00 -0.11 -0.01 0.00 -0.14 -0.02 0.00 -0.29 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.19 0.00 -0.05 -0.30 0.00 -0.08 -0.82 0.00 -0.23 58 59 60 A A A Frequencies -- 3092.7044 3096.5410 3097.9071 Red. masses -- 1.0976 1.0889 1.0885 Frc consts -- 6.1852 6.1516 6.1548 IR Inten -- 7.2765 59.3535 7.8124 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 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.02 0.00 -0.03 0.03 0.00 0.03 -0.03 6 1 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 -0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.03 0.00 0.01 0.04 0.00 -0.04 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 0.04 -0.09 11 1 -0.01 0.36 0.01 -0.01 0.60 0.02 -0.01 0.69 0.02 12 1 0.01 0.36 -0.01 0.01 0.60 -0.02 -0.01 -0.69 0.02 13 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 14 1 0.02 0.09 -0.23 -0.01 -0.03 0.08 0.01 0.04 -0.11 15 1 -0.44 -0.19 -0.28 0.28 0.12 0.18 -0.02 -0.01 -0.01 16 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 17 1 -0.02 0.09 0.23 0.01 -0.03 -0.08 0.01 -0.04 -0.11 18 1 0.44 -0.19 0.28 -0.28 0.12 -0.18 -0.02 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 61 62 63 A A A Frequencies -- 3112.0777 3183.4313 3205.8496 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2829 6.4832 6.6750 IR Inten -- 43.5852 6.2427 23.9944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 1 0.00 0.00 0.00 -0.04 -0.39 0.58 -0.04 -0.40 0.58 6 1 0.00 0.00 0.00 0.04 -0.39 -0.58 -0.04 0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.50 0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.50 -0.22 0.32 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.168651552.279661703.14326 X 0.99968 0.00000 -0.02534 Y 0.00000 1.00000 -0.00001 Z 0.02534 0.00001 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09796 0.05580 0.05086 Rotational constants (GHZ): 2.04117 1.16264 1.05965 Zero-point vibrational energy 523369.9 (Joules/Mol) 125.08840 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.52 260.82 318.42 321.60 490.27 (Kelvin) 502.63 587.18 694.73 816.76 921.94 938.43 1056.55 1069.92 1134.87 1167.46 1196.27 1233.64 1241.64 1313.49 1376.68 1401.15 1430.51 1435.43 1439.40 1485.63 1506.58 1513.59 1590.90 1595.88 1634.84 1651.29 1683.08 1713.14 1734.46 1750.81 1804.69 1820.41 1836.69 1895.73 1920.32 1939.47 1943.37 1958.11 1968.39 2024.32 2045.19 2083.88 2160.54 2188.17 2252.31 2432.79 4319.10 4369.86 4377.62 4389.58 4397.62 4405.64 4449.71 4455.23 4457.19 4477.58 4580.24 4612.50 Zero-point correction= 0.199341 (Hartree/Particle) Thermal correction to Energy= 0.207488 Thermal correction to Enthalpy= 0.208432 Thermal correction to Gibbs Free Energy= 0.166358 Sum of electronic and zero-point Energies= -500.403152 Sum of electronic and thermal Energies= -500.395005 Sum of electronic and thermal Enthalpies= -500.394061 Sum of electronic and thermal Free Energies= -500.436135 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.929 88.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.423 27.968 18.347 Vibration 1 0.600 1.962 3.850 Vibration 2 0.630 1.865 2.315 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.302393D-76 -76.519428 -176.192494 Total V=0 0.148217D+16 15.170899 34.932286 Vib (Bot) 0.749494D-90 -90.125232 -207.521015 Vib (Bot) 1 0.252077D+01 0.401533 0.924563 Vib (Bot) 2 0.110748D+01 0.044335 0.102085 Vib (Bot) 3 0.893268D+00 -0.049018 -0.112869 Vib (Bot) 4 0.883605D+00 -0.053742 -0.123746 Vib (Bot) 5 0.544668D+00 -0.263868 -0.607580 Vib (Bot) 6 0.528357D+00 -0.277073 -0.637984 Vib (Bot) 7 0.434122D+00 -0.362388 -0.834429 Vib (Bot) 8 0.345517D+00 -0.461531 -1.062715 Vib (Bot) 9 0.271736D+00 -0.565852 -1.302923 Vib (V=0) 0.367363D+02 1.565095 3.603764 Vib (V=0) 1 0.306988D+01 0.487121 1.121637 Vib (V=0) 2 0.171512D+01 0.234294 0.539481 Vib (V=0) 3 0.152368D+01 0.182895 0.421131 Vib (V=0) 4 0.151526D+01 0.180488 0.415588 Vib (V=0) 5 0.123937D+01 0.093200 0.214600 Vib (V=0) 6 0.122743D+01 0.088998 0.204926 Vib (V=0) 7 0.116216D+01 0.065268 0.150284 Vib (V=0) 8 0.110777D+01 0.044449 0.102347 Vib (V=0) 9 0.106907D+01 0.029006 0.066789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547299D+06 5.738225 13.212750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025401 0.000032707 -0.000037986 2 6 0.000019847 -0.000011950 0.000027453 3 6 -0.000004219 -0.000000557 0.000045824 4 6 0.000021851 -0.000033599 -0.000033253 5 1 -0.000020753 0.000002179 0.000003404 6 1 -0.000020031 -0.000002515 0.000003297 7 6 0.000029156 0.000077210 0.000017202 8 1 -0.000016078 0.000010869 0.000002976 9 6 0.000048258 -0.000063362 -0.000000096 10 1 -0.000014305 -0.000008925 0.000000134 11 1 0.000000757 -0.000002246 -0.000001130 12 1 0.000004094 0.000000701 -0.000003539 13 6 -0.000011806 0.000006261 -0.000001028 14 1 -0.000004344 0.000001298 0.000002610 15 1 0.000006398 -0.000002780 -0.000001909 16 6 -0.000006660 -0.000006790 -0.000004026 17 1 -0.000004695 -0.000001079 0.000002715 18 1 0.000006328 0.000002209 -0.000001604 19 6 0.000067104 -0.000000784 0.000087509 20 1 -0.000014467 0.000000184 -0.000022763 21 8 -0.000048314 -0.000020081 -0.000032555 22 8 -0.000042388 0.000020883 -0.000032155 23 1 -0.000021133 0.000000168 -0.000021081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087509 RMS 0.000025704 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049911 RMS 0.000009827 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 --- 0.00159 0.00352 0.00471 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03834 0.03993 0.04032 0.04166 0.04275 Eigenvalues --- 0.04514 0.04919 0.05561 0.05920 0.06279 Eigenvalues --- 0.06713 0.06726 0.07706 0.07989 0.08395 Eigenvalues --- 0.08585 0.08731 0.09483 0.09744 0.10435 Eigenvalues --- 0.10699 0.11000 0.11076 0.11404 0.12302 Eigenvalues --- 0.17037 0.17319 0.19550 0.20255 0.22016 Eigenvalues --- 0.22875 0.23928 0.24503 0.24562 0.26971 Eigenvalues --- 0.27482 0.29649 0.30096 0.31379 0.32148 Eigenvalues --- 0.32833 0.32901 0.33246 0.33487 0.33878 Eigenvalues --- 0.33944 0.34001 0.34215 0.34838 0.35940 Eigenvalues --- 0.36035 0.39894 0.53159 Angle between quadratic step and forces= 64.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024522 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85539 -0.00003 0.00000 -0.00014 -0.00014 2.85525 R2 2.52941 0.00003 0.00000 0.00005 0.00005 2.52946 R3 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R4 2.92775 -0.00002 0.00000 -0.00010 -0.00010 2.92765 R5 2.06592 0.00000 0.00000 0.00001 0.00001 2.06592 R6 2.94229 0.00001 0.00000 0.00010 0.00010 2.94239 R7 2.85539 -0.00003 0.00000 -0.00014 -0.00014 2.85525 R8 2.92758 0.00001 0.00000 0.00007 0.00007 2.92765 R9 2.06592 0.00000 0.00000 0.00001 0.00001 2.06592 R10 2.94229 0.00001 0.00000 0.00010 0.00010 2.94239 R11 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R12 2.07283 0.00000 0.00000 0.00001 0.00001 2.07283 R13 2.93546 0.00005 0.00000 0.00030 0.00030 2.93576 R14 2.69350 -0.00004 0.00000 -0.00017 -0.00017 2.69333 R15 2.07283 0.00000 0.00000 0.00001 0.00001 2.07283 R16 2.69350 -0.00003 0.00000 -0.00017 -0.00017 2.69333 R17 2.07221 0.00000 0.00000 -0.00001 -0.00001 2.07221 R18 2.06597 -0.00001 0.00000 -0.00002 -0.00002 2.06595 R19 2.93979 0.00000 0.00000 -0.00002 -0.00002 2.93978 R20 2.07221 0.00000 0.00000 -0.00001 -0.00001 2.07221 R21 2.06597 -0.00001 0.00000 -0.00002 -0.00002 2.06595 R22 2.07888 -0.00002 0.00000 -0.00010 -0.00010 2.07878 R23 2.67192 0.00002 0.00000 0.00009 0.00009 2.67201 R24 2.67192 0.00002 0.00000 0.00008 0.00008 2.67201 R25 2.07304 -0.00002 0.00000 -0.00008 -0.00008 2.07296 A1 1.99727 0.00001 0.00000 0.00003 0.00003 1.99730 A2 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A3 2.16442 0.00000 0.00000 -0.00003 -0.00003 2.16440 A4 1.89924 0.00001 0.00000 0.00019 0.00019 1.89943 A5 1.96480 0.00000 0.00000 0.00004 0.00004 1.96484 A6 1.88963 -0.00001 0.00000 -0.00012 -0.00012 1.88951 A7 1.91605 -0.00001 0.00000 -0.00005 -0.00005 1.91600 A8 1.85162 0.00000 0.00000 -0.00004 -0.00004 1.85158 A9 1.93859 0.00000 0.00000 -0.00001 -0.00001 1.93858 A10 1.89926 0.00000 0.00000 0.00017 0.00017 1.89943 A11 1.96480 0.00000 0.00000 0.00004 0.00004 1.96484 A12 1.88964 -0.00001 0.00000 -0.00013 -0.00013 1.88951 A13 1.91602 0.00000 0.00000 -0.00002 -0.00002 1.91600 A14 1.85164 0.00000 0.00000 -0.00006 -0.00006 1.85158 A15 1.93859 0.00000 0.00000 -0.00001 -0.00001 1.93858 A16 1.99728 0.00000 0.00000 0.00002 0.00002 1.99730 A17 2.16442 0.00000 0.00000 -0.00002 -0.00002 2.16440 A18 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A19 1.90794 -0.00001 0.00000 -0.00015 -0.00015 1.90778 A20 1.91145 0.00000 0.00000 -0.00003 -0.00003 1.91142 A21 1.98495 0.00001 0.00000 0.00011 0.00011 1.98506 A22 1.95345 0.00001 0.00000 0.00008 0.00008 1.95353 A23 1.87453 0.00000 0.00000 0.00008 0.00008 1.87461 A24 1.83133 -0.00001 0.00000 -0.00007 -0.00007 1.83125 A25 1.91147 -0.00001 0.00000 -0.00005 -0.00005 1.91142 A26 1.90793 -0.00001 0.00000 -0.00015 -0.00015 1.90778 A27 1.98494 0.00001 0.00000 0.00013 0.00013 1.98506 A28 1.95345 0.00001 0.00000 0.00008 0.00008 1.95353 A29 1.83133 -0.00001 0.00000 -0.00008 -0.00008 1.83125 A30 1.87453 0.00000 0.00000 0.00008 0.00008 1.87461 A31 1.91186 0.00000 0.00000 0.00003 0.00003 1.91189 A32 1.90650 0.00000 0.00000 -0.00005 -0.00005 1.90645 A33 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A34 1.86443 0.00000 0.00000 -0.00002 -0.00002 1.86441 A35 1.93449 0.00000 0.00000 -0.00001 -0.00001 1.93448 A36 1.93702 0.00000 0.00000 0.00005 0.00005 1.93706 A37 1.90891 0.00000 0.00000 0.00001 0.00001 1.90892 A38 1.91186 0.00000 0.00000 0.00003 0.00003 1.91189 A39 1.90651 0.00000 0.00000 -0.00005 -0.00005 1.90645 A40 1.93449 0.00000 0.00000 0.00000 0.00000 1.93448 A41 1.93703 0.00000 0.00000 0.00004 0.00004 1.93706 A42 1.86443 0.00000 0.00000 -0.00002 -0.00002 1.86441 A43 1.92912 0.00000 0.00000 0.00002 0.00002 1.92915 A44 1.92912 0.00000 0.00000 0.00003 0.00003 1.92915 A45 1.91985 0.00002 0.00000 0.00032 0.00032 1.92016 A46 1.88486 -0.00002 0.00000 -0.00020 -0.00020 1.88467 A47 1.90006 0.00000 0.00000 -0.00009 -0.00009 1.89997 A48 1.90007 0.00000 0.00000 -0.00009 -0.00009 1.89997 A49 1.89780 0.00002 0.00000 0.00003 0.00002 1.89782 A50 1.89780 0.00002 0.00000 0.00002 0.00002 1.89782 D1 -0.99729 0.00000 0.00000 0.00008 0.00008 -0.99722 D2 -3.12539 0.00000 0.00000 -0.00002 -0.00002 -3.12540 D3 1.00786 0.00000 0.00000 0.00006 0.00006 1.00793 D4 2.14278 0.00001 0.00000 0.00097 0.00097 2.14375 D5 0.01469 0.00001 0.00000 0.00088 0.00088 0.01556 D6 -2.13525 0.00001 0.00000 0.00095 0.00095 -2.13429 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14005 0.00001 0.00000 0.00090 0.00090 3.14095 D9 -3.14003 -0.00001 0.00000 -0.00092 -0.00092 -3.14095 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 3.09256 0.00000 0.00000 -0.00013 -0.00013 3.09243 D12 0.94653 -0.00001 0.00000 -0.00011 -0.00011 0.94642 D13 -1.09591 0.00000 0.00000 -0.00006 -0.00006 -1.09597 D14 -1.03319 0.00000 0.00000 0.00001 0.00001 -1.03318 D15 3.10397 0.00000 0.00000 0.00003 0.00003 3.10400 D16 1.06153 0.00000 0.00000 0.00008 0.00008 1.06160 D17 1.06286 0.00000 0.00000 -0.00006 -0.00006 1.06280 D18 -1.08317 0.00000 0.00000 -0.00004 -0.00004 -1.08320 D19 -3.12561 0.00001 0.00000 0.00001 0.00001 -3.12560 D20 -0.95474 0.00000 0.00000 -0.00002 -0.00002 -0.95476 D21 -3.07816 0.00000 0.00000 -0.00004 -0.00004 -3.07820 D22 1.16844 0.00000 0.00000 0.00000 0.00000 1.16844 D23 1.08143 0.00001 0.00000 0.00012 0.00012 1.08154 D24 -1.04199 0.00000 0.00000 0.00009 0.00009 -1.04190 D25 -3.07858 0.00001 0.00000 0.00014 0.00014 -3.07844 D26 -3.12045 0.00000 0.00000 0.00002 0.00002 -3.12043 D27 1.03931 0.00000 0.00000 0.00000 0.00000 1.03932 D28 -0.99727 0.00000 0.00000 0.00004 0.00004 -0.99723 D29 0.99735 0.00000 0.00000 -0.00013 -0.00013 0.99722 D30 -2.14275 -0.00001 0.00000 -0.00100 -0.00100 -2.14375 D31 3.12541 0.00000 0.00000 -0.00001 -0.00001 3.12540 D32 -0.01468 -0.00001 0.00000 -0.00088 -0.00088 -0.01556 D33 -1.00785 0.00000 0.00000 -0.00008 -0.00008 -1.00793 D34 2.13525 -0.00001 0.00000 -0.00095 -0.00095 2.13429 D35 -0.94657 0.00001 0.00000 0.00015 0.00015 -0.94642 D36 -3.09261 0.00001 0.00000 0.00018 0.00018 -3.09243 D37 1.09587 0.00000 0.00000 0.00010 0.00010 1.09597 D38 -3.10400 0.00000 0.00000 0.00000 0.00000 -3.10400 D39 1.03315 0.00000 0.00000 0.00003 0.00003 1.03318 D40 -1.06155 -0.00001 0.00000 -0.00005 -0.00005 -1.06160 D41 1.08315 0.00000 0.00000 0.00005 0.00005 1.08320 D42 -1.06289 0.00000 0.00000 0.00008 0.00008 -1.06280 D43 3.12560 -0.00001 0.00000 0.00000 0.00000 3.12560 D44 3.07812 0.00000 0.00000 0.00008 0.00008 3.07821 D45 -1.16848 0.00000 0.00000 0.00005 0.00005 -1.16844 D46 0.95469 0.00000 0.00000 0.00007 0.00007 0.95476 D47 1.04192 0.00000 0.00000 -0.00002 -0.00002 1.04190 D48 3.07850 0.00000 0.00000 -0.00006 -0.00006 3.07844 D49 -1.08151 0.00000 0.00000 -0.00003 -0.00003 -1.08154 D50 -1.03936 0.00000 0.00000 0.00004 0.00004 -1.03932 D51 0.99722 0.00000 0.00000 0.00001 0.00001 0.99723 D52 3.12039 0.00000 0.00000 0.00003 0.00003 3.12043 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 2.11883 -0.00001 0.00000 -0.00019 -0.00019 2.11864 D55 -2.13688 0.00000 0.00000 -0.00010 -0.00010 -2.13699 D56 -2.11878 0.00001 0.00000 0.00014 0.00014 -2.11864 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.02750 0.00000 0.00000 0.00006 0.00006 2.02756 D59 2.13694 0.00000 0.00000 0.00005 0.00005 2.13699 D60 -2.02744 0.00000 0.00000 -0.00012 -0.00012 -2.02756 D61 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D62 1.86222 -0.00001 0.00000 -0.00042 -0.00042 1.86180 D63 -2.30747 -0.00001 0.00000 -0.00049 -0.00049 -2.30795 D64 -0.22628 0.00000 0.00000 -0.00039 -0.00039 -0.22667 D65 -1.86229 0.00001 0.00000 0.00049 0.00049 -1.86180 D66 0.22623 0.00000 0.00000 0.00045 0.00045 0.22667 D67 2.30742 0.00001 0.00000 0.00054 0.00054 2.30795 D68 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D69 2.10975 0.00001 0.00000 0.00002 0.00002 2.10976 D70 -2.10464 0.00000 0.00000 0.00001 0.00001 -2.10463 D71 -2.10970 0.00000 0.00000 -0.00006 -0.00006 -2.10976 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 2.06882 0.00000 0.00000 -0.00003 -0.00003 2.06879 D74 2.10469 0.00000 0.00000 -0.00006 -0.00006 2.10463 D75 -2.06877 0.00000 0.00000 -0.00002 -0.00002 -2.06879 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 -1.73459 0.00001 0.00000 0.00074 0.00074 -1.73385 D78 0.37767 0.00000 0.00000 0.00067 0.00067 0.37834 D79 2.43807 -0.00002 0.00000 0.00040 0.00040 2.43847 D80 1.73462 -0.00001 0.00000 -0.00077 -0.00077 1.73385 D81 -0.37765 0.00000 0.00000 -0.00069 -0.00069 -0.37834 D82 -2.43805 0.00002 0.00000 -0.00042 -0.00042 -2.43847 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-8.924948D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3385 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0932 -DE/DX = 0.0 ! ! R6 R(2,16) 1.557 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5492 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0932 -DE/DX = 0.0 ! ! R10 R(3,13) 1.557 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5534 -DE/DX = 0.0 ! ! R14 R(7,21) 1.4253 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0969 -DE/DX = 0.0 ! ! R16 R(9,22) 1.4253 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0966 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5557 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0966 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0933 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1001 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4139 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4139 -DE/DX = 0.0 ! ! R25 R(19,23) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4352 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5524 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0123 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8184 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5749 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.268 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7815 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.09 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0732 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8194 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5745 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2684 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7797 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0911 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.073 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4359 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0119 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5521 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3166 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.518 -DE/DX = 0.0 ! ! A21 A(2,7,21) 113.7295 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9244 -DE/DX = 0.0 ! ! A23 A(8,7,21) 107.4026 -DE/DX = 0.0 ! ! A24 A(9,7,21) 104.9272 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5189 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3162 -DE/DX = 0.0 ! ! A27 A(3,9,22) 113.7285 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9246 -DE/DX = 0.0 ! ! A29 A(7,9,22) 104.9274 -DE/DX = 0.0 ! ! A30 A(10,9,22) 107.4026 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5414 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2346 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3731 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8241 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8383 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9828 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3725 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5414 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2348 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.838 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9834 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8242 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.5307 -DE/DX = 0.0 ! ! A44 A(20,19,22) 110.5304 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.9991 -DE/DX = 0.0 ! ! A46 A(21,19,22) 107.9947 -DE/DX = 0.0 ! ! A47 A(21,19,23) 108.8656 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.8657 -DE/DX = 0.0 ! ! A49 A(7,21,19) 108.7357 -DE/DX = 0.0 ! ! A50 A(9,22,19) 108.7358 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1407 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0716 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7464 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.7723 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8415 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3406 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9117 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9107 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0011 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.1905 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2322 -DE/DX = 0.0 ! ! D13 D(1,2,7,21) -62.7912 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.1972 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8445 -DE/DX = 0.0 ! ! D16 D(12,2,7,21) 60.8211 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 60.8973 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.061 -DE/DX = 0.0 ! ! D19 D(16,2,7,21) -179.0844 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7026 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3656 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9466 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9613 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7018 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3895 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7886 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5483 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1394 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1438 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.7703 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0729 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8413 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7453 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3406 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2348 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.1936 -DE/DX = 0.0 ! ! D37 D(4,3,9,22) 62.789 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8461 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.1951 -DE/DX = 0.0 ! ! D40 D(11,3,9,22) -60.8223 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0599 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -60.8989 -DE/DX = 0.0 ! ! D43 D(13,3,9,22) 179.0837 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3634 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9491 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.6996 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.6977 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3851 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9661 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5509 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1366 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7853 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0013 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4001 -DE/DX = 0.0 ! ! D55 D(2,7,9,22) -122.4344 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.3972 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0016 -DE/DX = 0.0 ! ! D58 D(8,7,9,22) 116.167 -DE/DX = 0.0 ! ! D59 D(21,7,9,3) 122.4376 -DE/DX = 0.0 ! ! D60 D(21,7,9,10) -116.1636 -DE/DX = 0.0 ! ! D61 D(21,7,9,22) 0.0019 -DE/DX = 0.0 ! ! D62 D(2,7,21,19) 106.6976 -DE/DX = 0.0 ! ! D63 D(8,7,21,19) -132.2081 -DE/DX = 0.0 ! ! D64 D(9,7,21,19) -12.9649 -DE/DX = 0.0 ! ! D65 D(3,9,22,19) -106.7015 -DE/DX = 0.0 ! ! D66 D(7,9,22,19) 12.9619 -DE/DX = 0.0 ! ! D67 D(10,9,22,19) 132.2053 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0016 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8796 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.587 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8769 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5345 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.59 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.532 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0014 -DE/DX = 0.0 ! ! D77 D(20,19,21,7) -99.3847 -DE/DX = 0.0 ! ! D78 D(22,19,21,7) 21.6391 -DE/DX = 0.0 ! ! D79 D(23,19,21,7) 139.6912 -DE/DX = 0.0 ! ! D80 D(20,19,22,9) 99.3861 -DE/DX = 0.0 ! ! D81 D(21,19,22,9) -21.6378 -DE/DX = 0.0 ! ! 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 44 minutes 53.7 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 3 15:39:30 2017.