Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023087/Gau-9540.inp" -scrdir="/home/scan-user-1/run/10023087/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9541. 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 23-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3092146.cx1b/rwf -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 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=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=1,11=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.35074 0.54412 0.21329 C 0.66855 -0.60054 0.83054 C 0.01648 -1.83007 0.24212 C -0.59816 0.38367 -0.95163 H 0.72963 1.51928 0.50707 H 1.33629 -0.66575 1.68534 H 0.28393 -2.74503 0.77882 H -0.84976 1.33822 -1.42305 C 0.04882 -0.59373 -1.97691 H 0.93596 -0.12394 -2.41213 H -0.65127 -0.77632 -2.80209 C 0.41819 -1.92413 -1.2595 H 1.49132 -2.12425 -1.33349 H -0.09649 -2.77455 -1.72455 C -1.88982 -0.31126 -0.45256 C -1.52096 -1.63979 0.26386 O -2.77028 -0.52581 -1.55876 O -2.14714 -2.77024 -0.34842 C -3.0634 -1.92086 -1.67194 H -2.15836 -2.46187 -1.85387 H -3.74221 -2.07794 -2.484 H -2.42924 0.25501 0.27769 H -1.92954 -1.54467 1.24819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 estimate D2E/DX2 ! ! R2 R(1,4) 1.511 estimate D2E/DX2 ! ! R3 R(1,5) 1.0866 estimate D2E/DX2 ! ! R4 R(2,3) 1.511 estimate D2E/DX2 ! ! R5 R(2,6) 1.0866 estimate D2E/DX2 ! ! R6 R(3,7) 1.0939 estimate D2E/DX2 ! ! R7 R(3,12) 1.5573 estimate D2E/DX2 ! ! R8 R(3,16) 1.5493 estimate D2E/DX2 ! ! R9 R(4,8) 1.0939 estimate D2E/DX2 ! ! R10 R(4,9) 1.5573 estimate D2E/DX2 ! ! R11 R(4,15) 1.5493 estimate D2E/DX2 ! ! R12 R(9,10) 1.0941 estimate D2E/DX2 ! ! R13 R(9,11) 1.0974 estimate D2E/DX2 ! ! R14 R(9,12) 1.556 estimate D2E/DX2 ! ! R15 R(12,13) 1.0941 estimate D2E/DX2 ! ! R16 R(12,14) 1.0974 estimate D2E/DX2 ! ! R17 R(15,16) 1.5538 estimate D2E/DX2 ! ! R18 R(15,17) 1.43 estimate D2E/DX2 ! ! R19 R(15,22) 1.07 estimate D2E/DX2 ! ! R20 R(16,18) 1.43 estimate D2E/DX2 ! ! R21 R(16,23) 1.07 estimate D2E/DX2 ! ! R22 R(17,19) 1.43 estimate D2E/DX2 ! ! R23 R(18,19) 1.8201 estimate D2E/DX2 ! ! R24 R(19,20) 1.07 estimate D2E/DX2 ! ! R25 R(19,21) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.4405 estimate D2E/DX2 ! ! A2 A(2,1,5) 124.0471 estimate D2E/DX2 ! ! A3 A(4,1,5) 121.5124 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.4404 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.0472 estimate D2E/DX2 ! ! A6 A(3,2,6) 121.5124 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.5826 estimate D2E/DX2 ! ! A8 A(2,3,12) 108.2599 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.8343 estimate D2E/DX2 ! ! A10 A(7,3,12) 111.069 estimate D2E/DX2 ! ! A11 A(7,3,16) 109.7826 estimate D2E/DX2 ! ! A12 A(12,3,16) 106.0767 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.5826 estimate D2E/DX2 ! ! A14 A(1,4,9) 108.2596 estimate D2E/DX2 ! ! A15 A(1,4,15) 108.8347 estimate D2E/DX2 ! ! A16 A(8,4,9) 111.0691 estimate D2E/DX2 ! ! A17 A(8,4,15) 109.7826 estimate D2E/DX2 ! ! A18 A(9,4,15) 106.0765 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.2238 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.5384 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.3727 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8329 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.98 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.8463 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.3728 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.224 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.5382 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.9801 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8462 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.8328 estimate D2E/DX2 ! ! A31 A(4,15,16) 109.5188 estimate D2E/DX2 ! ! A32 A(4,15,17) 109.3554 estimate D2E/DX2 ! ! A33 A(4,15,22) 113.7507 estimate D2E/DX2 ! ! A34 A(16,15,17) 111.9965 estimate D2E/DX2 ! ! A35 A(16,15,22) 104.9215 estimate D2E/DX2 ! ! A36 A(17,15,22) 107.2743 estimate D2E/DX2 ! ! A37 A(3,16,15) 109.5189 estimate D2E/DX2 ! ! A38 A(3,16,18) 109.3558 estimate D2E/DX2 ! ! A39 A(3,16,23) 113.7502 estimate D2E/DX2 ! ! A40 A(15,16,18) 111.9964 estimate D2E/DX2 ! ! A41 A(15,16,23) 104.9215 estimate D2E/DX2 ! ! A42 A(18,16,23) 107.2745 estimate D2E/DX2 ! ! A43 A(15,17,19) 109.5 estimate D2E/DX2 ! ! A44 A(16,18,19) 99.3739 estimate D2E/DX2 ! ! A45 A(17,19,18) 107.1284 estimate D2E/DX2 ! ! A46 A(17,19,20) 109.4712 estimate D2E/DX2 ! ! A47 A(17,19,21) 109.4712 estimate D2E/DX2 ! ! A48 A(18,19,20) 57.4437 estimate D2E/DX2 ! ! A49 A(18,19,21) 143.3925 estimate D2E/DX2 ! ! A50 A(20,19,21) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9497 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.95 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.075 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.7491 estimate D2E/DX2 ! ! D7 D(2,1,4,15) 57.1262 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.8762 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 122.2997 estimate D2E/DX2 ! ! D10 D(5,1,4,15) -122.825 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.0753 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.7487 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -57.1268 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.876 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -122.3 estimate D2E/DX2 ! ! D16 D(6,2,3,16) 122.8245 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7003 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.9382 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -176.3717 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.7876 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -57.1491 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.5409 estimate D2E/DX2 ! ! D23 D(16,3,12,9) 61.9712 estimate D2E/DX2 ! ! D24 D(16,3,12,13) -176.3903 estimate D2E/DX2 ! ! D25 D(16,3,12,14) -59.7003 estimate D2E/DX2 ! ! D26 D(2,3,16,15) 54.2171 estimate D2E/DX2 ! ! D27 D(2,3,16,18) 177.2909 estimate D2E/DX2 ! ! D28 D(2,3,16,23) -62.8127 estimate D2E/DX2 ! ! D29 D(7,3,16,15) 177.8501 estimate D2E/DX2 ! ! D30 D(7,3,16,18) -59.0761 estimate D2E/DX2 ! ! D31 D(7,3,16,23) 60.8203 estimate D2E/DX2 ! ! D32 D(12,3,16,15) -62.0675 estimate D2E/DX2 ! ! D33 D(12,3,16,18) 61.0063 estimate D2E/DX2 ! ! D34 D(12,3,16,23) -179.0973 estimate D2E/DX2 ! ! D35 D(1,4,9,10) -66.9373 estimate D2E/DX2 ! ! D36 D(1,4,9,11) 176.3725 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.701 estimate D2E/DX2 ! ! D38 D(8,4,9,10) 57.1499 estimate D2E/DX2 ! ! D39 D(8,4,9,11) -59.5403 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.7882 estimate D2E/DX2 ! ! D41 D(15,4,9,10) 176.391 estimate D2E/DX2 ! ! D42 D(15,4,9,11) 59.7008 estimate D2E/DX2 ! ! D43 D(15,4,9,12) -61.9707 estimate D2E/DX2 ! ! D44 D(1,4,15,16) -54.2158 estimate D2E/DX2 ! ! D45 D(1,4,15,17) -177.2896 estimate D2E/DX2 ! ! D46 D(1,4,15,22) 62.8143 estimate D2E/DX2 ! ! D47 D(8,4,15,16) -177.8491 estimate D2E/DX2 ! ! D48 D(8,4,15,17) 59.0772 estimate D2E/DX2 ! ! D49 D(8,4,15,22) -60.8189 estimate D2E/DX2 ! ! D50 D(9,4,15,16) 62.0685 estimate D2E/DX2 ! ! D51 D(9,4,15,17) -61.0052 estimate D2E/DX2 ! ! D52 D(9,4,15,22) 179.0986 estimate D2E/DX2 ! ! D53 D(4,9,12,3) -0.0004 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -120.5737 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 120.879 estimate D2E/DX2 ! ! D56 D(10,9,12,3) 120.5725 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -0.0007 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -118.548 estimate D2E/DX2 ! ! D59 D(11,9,12,3) -120.8801 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 118.5466 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -0.0006 estimate D2E/DX2 ! ! D62 D(4,15,16,3) -0.0008 estimate D2E/DX2 ! ! D63 D(4,15,16,18) -121.4971 estimate D2E/DX2 ! ! D64 D(4,15,16,23) 122.4574 estimate D2E/DX2 ! ! D65 D(17,15,16,3) 121.4952 estimate D2E/DX2 ! ! D66 D(17,15,16,18) -0.0011 estimate D2E/DX2 ! ! D67 D(17,15,16,23) -116.0466 estimate D2E/DX2 ! ! D68 D(22,15,16,3) -122.4595 estimate D2E/DX2 ! ! D69 D(22,15,16,18) 116.0442 estimate D2E/DX2 ! ! D70 D(22,15,16,23) -0.0013 estimate D2E/DX2 ! ! D71 D(4,15,17,19) 122.08 estimate D2E/DX2 ! ! D72 D(16,15,17,19) 0.49 estimate D2E/DX2 ! ! D73 D(22,15,17,19) -114.1206 estimate D2E/DX2 ! ! D74 D(3,16,18,19) -121.9565 estimate D2E/DX2 ! ! D75 D(15,16,18,19) -0.3664 estimate D2E/DX2 ! ! D76 D(23,16,18,19) 114.2442 estimate D2E/DX2 ! ! D77 D(15,17,19,18) -0.6848 estimate D2E/DX2 ! ! D78 D(15,17,19,20) -61.4558 estimate D2E/DX2 ! ! D79 D(15,17,19,21) 178.5442 estimate D2E/DX2 ! ! D80 D(16,18,19,17) 0.6537 estimate D2E/DX2 ! ! D81 D(16,18,19,20) 103.1907 estimate D2E/DX2 ! ! D82 D(16,18,19,21) -178.1273 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 0.350739 0.544120 0.213290 2 6 0 0.668547 -0.600539 0.830544 3 6 0 0.016478 -1.830072 0.242124 4 6 0 -0.598159 0.383674 -0.951629 5 1 0 0.729633 1.519282 0.507068 6 1 0 1.336292 -0.665746 1.685337 7 1 0 0.283933 -2.745025 0.778818 8 1 0 -0.849763 1.338223 -1.423053 9 6 0 0.048819 -0.593728 -1.976907 10 1 0 0.935959 -0.123941 -2.412129 11 1 0 -0.651271 -0.776317 -2.802091 12 6 0 0.418191 -1.924125 -1.259499 13 1 0 1.491321 -2.124253 -1.333489 14 1 0 -0.096489 -2.774555 -1.724547 15 6 0 -1.889820 -0.311259 -0.452562 16 6 0 -1.520957 -1.639789 0.263855 17 8 0 -2.770277 -0.525809 -1.558756 18 8 0 -2.147135 -2.770241 -0.348418 19 6 0 -3.063403 -1.920859 -1.671944 20 1 0 -2.158356 -2.461868 -1.853874 21 1 0 -3.742213 -2.077944 -2.484004 22 1 0 -2.429241 0.255005 0.277691 23 1 0 -1.929544 -1.544666 1.248187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397782 2.589111 0.000000 5 H 1.086650 2.145230 3.434671 2.276056 0.000000 6 H 2.145231 1.086650 2.276056 3.434672 2.555524 7 H 3.338078 2.179318 1.093943 3.682566 4.296140 8 H 2.179318 3.338078 3.682565 1.093943 2.500529 9 C 2.486527 2.875047 2.540412 1.557270 3.331434 10 H 2.771573 3.288402 3.286547 2.178130 3.356258 11 H 3.440945 3.868961 3.289914 2.184631 4.257606 12 C 2.875047 2.486532 1.557270 2.540411 3.882629 13 H 3.288415 2.771589 2.178133 3.286555 4.152489 14 H 3.868957 3.440947 2.184629 3.289906 4.909136 15 C 2.489004 2.876680 2.534434 1.549319 3.336661 16 C 2.876676 2.488997 1.549317 2.534435 3.886392 17 O 3.745081 4.188060 3.565147 2.431843 4.549659 18 O 4.188065 3.745080 2.431847 3.565161 5.235233 19 C 4.613740 4.683284 3.627336 3.450675 5.565051 20 H 4.427718 4.319957 3.085818 3.368289 5.455647 21 H 5.559035 5.711721 4.649836 4.277010 6.471782 22 H 2.795716 3.260965 3.214087 2.209219 3.410205 23 H 3.260939 2.795689 2.209212 3.214073 4.124107 6 7 8 9 10 6 H 0.000000 7 H 2.500528 0.000000 8 H 4.296141 4.775607 0.000000 9 C 3.882629 3.503909 2.201508 0.000000 10 H 4.152476 4.180593 2.510976 1.094137 0.000000 11 H 4.909140 4.192056 2.532277 1.097449 1.759819 12 C 3.331440 2.201508 3.503909 1.555978 2.199387 13 H 3.356276 2.510973 4.180603 2.199388 2.339474 14 H 4.257611 2.532278 4.192048 2.200183 2.926511 15 C 3.886397 3.487795 2.178156 2.482285 3.443838 16 C 3.336652 2.178155 3.487796 2.929071 3.936384 17 O 5.235230 4.440424 2.679814 2.850748 3.824386 18 O 4.549652 2.679811 4.440439 3.494482 4.557113 19 C 5.674854 4.229674 3.947628 3.397088 4.446536 20 H 5.288160 3.602224 4.042118 2.894254 3.918205 21 H 6.720784 5.225022 4.600226 4.102678 5.070363 22 H 4.124136 4.075859 2.561376 3.456059 4.324732 23 H 3.410174 2.561376 4.075843 3.901209 4.860810 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.926505 1.094137 0.000000 14 H 2.337058 1.097450 1.759819 0.000000 15 C 2.696399 2.929061 3.936382 3.301789 0.000000 16 C 3.301813 2.482287 3.443840 2.696395 1.553804 17 O 2.469579 3.494448 4.557081 3.497640 1.430000 18 O 3.497694 2.850768 3.824400 2.469596 2.474601 19 C 2.899240 3.505940 4.571809 3.087741 2.335595 20 H 2.451837 2.698340 3.702017 2.089448 2.580873 21 H 3.368877 4.339589 5.358705 3.788581 3.267919 22 H 3.702683 3.901209 4.860821 4.316124 1.070000 23 H 4.316143 3.456057 4.324730 3.702683 2.101289 16 17 18 19 20 16 C 0.000000 17 O 2.474604 0.000000 18 O 1.430000 2.625015 0.000000 19 C 2.491076 1.430000 1.820088 0.000000 20 H 2.359421 2.051796 1.536756 1.070000 0.000000 21 H 3.560434 2.051796 2.753957 1.070000 1.747303 22 H 2.101290 2.024479 3.102211 2.989586 3.463863 23 H 1.070000 3.102229 2.024482 3.155047 3.242899 21 22 23 21 H 0.000000 22 H 3.846233 0.000000 23 H 4.183229 2.104845 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 2.018524 -0.753968 -0.625633 2 6 0 2.092396 0.582663 -0.611150 3 6 0 0.882156 1.269337 -0.022098 4 6 0 0.739289 -1.315677 -0.050110 5 1 0 2.799328 -1.402263 -1.014048 6 1 0 2.940340 1.149217 -0.986403 7 1 0 0.967642 2.359788 -0.040027 8 1 0 0.704124 -2.408263 -0.091699 9 6 0 0.598358 -0.806378 1.414759 10 1 0 1.389176 -1.249092 2.027740 11 1 0 -0.356900 -1.149271 1.832252 12 6 0 0.684210 0.747138 1.431593 13 1 0 1.518250 1.086682 2.053062 14 1 0 -0.227957 1.184091 1.857527 15 6 0 -0.462033 -0.722378 -0.828064 16 6 0 -0.376287 0.828967 -0.811262 17 8 0 -1.681319 -1.197685 -0.251588 18 8 0 -1.536471 1.423177 -0.223225 19 6 0 -2.477419 -0.085486 0.165712 20 1 0 -1.949042 0.471721 0.910855 21 1 0 -3.400529 -0.440774 0.573804 22 1 0 -0.476724 -0.986294 -1.864901 23 1 0 -0.360545 1.115220 -1.842141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9458957 1.1813830 1.0424359 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.1928251945 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= 189 RedAO= T EigKep= 7.34D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164758057. 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) = -500.443308150 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0090 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18052 -19.14717 -10.26871 -10.24040 -10.22994 Alpha occ. eigenvalues -- -10.19540 -10.19193 -10.18504 -10.18417 -10.18172 Alpha occ. eigenvalues -- -10.18035 -1.05726 -0.97353 -0.85920 -0.75319 Alpha occ. eigenvalues -- -0.74103 -0.73820 -0.65663 -0.60795 -0.60217 Alpha occ. eigenvalues -- -0.58455 -0.52621 -0.50378 -0.49054 -0.48205 Alpha occ. eigenvalues -- -0.44651 -0.44351 -0.40928 -0.40336 -0.40287 Alpha occ. eigenvalues -- -0.38602 -0.38219 -0.37371 -0.35771 -0.33811 Alpha occ. eigenvalues -- -0.32109 -0.30794 -0.30170 -0.26305 -0.24679 Alpha occ. eigenvalues -- -0.21051 Alpha virt. eigenvalues -- -0.05176 0.01483 0.08541 0.10209 0.11719 Alpha virt. eigenvalues -- 0.12868 0.14051 0.14508 0.14870 0.16681 Alpha virt. eigenvalues -- 0.17081 0.17774 0.18643 0.20253 0.21168 Alpha virt. eigenvalues -- 0.21560 0.22903 0.23104 0.23544 0.25225 Alpha virt. eigenvalues -- 0.27360 0.28613 0.30541 0.34319 0.39489 Alpha virt. eigenvalues -- 0.42533 0.49186 0.51219 0.51906 0.53568 Alpha virt. eigenvalues -- 0.55325 0.55901 0.58821 0.59981 0.60764 Alpha virt. eigenvalues -- 0.61218 0.62627 0.63285 0.64932 0.66962 Alpha virt. eigenvalues -- 0.67622 0.68297 0.70646 0.71761 0.73532 Alpha virt. eigenvalues -- 0.74780 0.80913 0.83214 0.83529 0.84018 Alpha virt. eigenvalues -- 0.84215 0.85306 0.86152 0.86528 0.87275 Alpha virt. eigenvalues -- 0.88968 0.89846 0.90958 0.93472 0.94079 Alpha virt. eigenvalues -- 0.96112 0.97570 0.98524 1.02311 1.05673 Alpha virt. eigenvalues -- 1.07146 1.09465 1.13351 1.14905 1.18194 Alpha virt. eigenvalues -- 1.19864 1.22325 1.25128 1.28869 1.31324 Alpha virt. eigenvalues -- 1.36779 1.40816 1.41797 1.48274 1.52190 Alpha virt. eigenvalues -- 1.55694 1.57066 1.61320 1.62807 1.65340 Alpha virt. eigenvalues -- 1.69243 1.70158 1.71199 1.73832 1.76280 Alpha virt. eigenvalues -- 1.76738 1.81613 1.84399 1.86273 1.88671 Alpha virt. eigenvalues -- 1.90656 1.91515 1.93383 1.97198 2.00103 Alpha virt. eigenvalues -- 2.01106 2.02797 2.04481 2.06860 2.10432 Alpha virt. eigenvalues -- 2.11647 2.13493 2.16333 2.18388 2.21161 Alpha virt. eigenvalues -- 2.23237 2.26147 2.29444 2.33229 2.36705 Alpha virt. eigenvalues -- 2.38780 2.41409 2.42106 2.44847 2.46526 Alpha virt. eigenvalues -- 2.47365 2.50497 2.52712 2.54826 2.59893 Alpha virt. eigenvalues -- 2.67586 2.68153 2.69980 2.71765 2.73101 Alpha virt. eigenvalues -- 2.78115 2.82993 2.84592 2.89562 2.91678 Alpha virt. eigenvalues -- 2.99123 3.16535 3.92030 4.17700 4.20317 Alpha virt. eigenvalues -- 4.22528 4.27125 4.34709 4.42918 4.55112 Alpha virt. eigenvalues -- 4.57021 4.73179 5.02564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.968346 0.654786 -0.050249 0.358013 0.366067 -0.046874 2 C 0.654786 4.963881 0.348732 -0.047216 -0.046413 0.366589 3 C -0.050249 0.348732 5.073259 0.001629 0.005524 -0.042805 4 C 0.358013 -0.047216 0.001629 5.030250 -0.042747 0.005400 5 H 0.366067 -0.046413 0.005524 -0.042747 0.592710 -0.006501 6 H -0.046874 0.366589 -0.042805 0.005400 -0.006501 0.592167 7 H 0.006490 -0.036425 0.370023 0.000331 -0.000137 -0.005818 8 H -0.036442 0.006545 0.000383 0.369744 -0.005838 -0.000136 9 C -0.026769 -0.032765 -0.040706 0.348320 0.003448 -0.000138 10 H -0.004241 0.002054 0.001758 -0.030935 0.000456 -0.000005 11 H 0.004808 0.000862 0.001585 -0.031976 -0.000172 0.000018 12 C -0.031381 -0.025168 0.339450 -0.043136 -0.000172 0.003463 13 H 0.002187 -0.003963 -0.031599 0.001453 -0.000003 0.000418 14 H 0.000866 0.004839 -0.031708 0.001232 0.000017 -0.000168 15 C -0.036544 -0.020807 -0.032570 0.362884 0.002605 0.000037 16 C -0.017686 -0.028524 0.341756 -0.039174 -0.000070 0.002513 17 O 0.002462 0.000671 -0.001058 -0.043816 -0.000053 0.000003 18 O 0.000764 0.002546 -0.048639 -0.001727 0.000003 -0.000049 19 C -0.000026 -0.000254 0.005414 0.000465 0.000001 0.000000 20 H -0.000238 0.000196 -0.004545 0.003153 0.000001 -0.000002 21 H 0.000010 0.000005 -0.000113 -0.000296 0.000000 0.000000 22 H 0.002405 0.001446 0.004373 -0.053852 0.000360 0.000017 23 H 0.002034 0.003802 -0.059890 0.003564 0.000000 0.000351 7 8 9 10 11 12 1 C 0.006490 -0.036442 -0.026769 -0.004241 0.004808 -0.031381 2 C -0.036425 0.006545 -0.032765 0.002054 0.000862 -0.025168 3 C 0.370023 0.000383 -0.040706 0.001758 0.001585 0.339450 4 C 0.000331 0.369744 0.348320 -0.030935 -0.031976 -0.043136 5 H -0.000137 -0.005838 0.003448 0.000456 -0.000172 -0.000172 6 H -0.005818 -0.000136 -0.000138 -0.000005 0.000018 0.003463 7 H 0.606709 0.000004 0.004937 -0.000130 -0.000134 -0.040062 8 H 0.000004 0.610678 -0.040287 -0.002395 -0.001127 0.004840 9 C 0.004937 -0.040287 5.090088 0.368402 0.363601 0.360884 10 H -0.000130 -0.002395 0.368402 0.592055 -0.035934 -0.030391 11 H -0.000134 -0.001127 0.363601 -0.035934 0.582541 -0.032138 12 C -0.040062 0.004840 0.360884 -0.030391 -0.032138 5.099188 13 H -0.002451 -0.000134 -0.030792 -0.010803 0.004167 0.366680 14 H -0.001317 -0.000136 -0.033286 0.004209 -0.009318 0.362873 15 C 0.005769 -0.037049 -0.031324 0.004741 -0.011274 -0.028985 16 C -0.036004 0.005147 -0.026767 0.000211 0.002175 -0.027645 17 O -0.000079 -0.000243 -0.004916 0.000255 0.010664 0.002178 18 O -0.000010 -0.000091 0.001241 -0.000026 -0.000458 -0.000702 19 C -0.000104 -0.000118 -0.000824 0.000054 0.000969 -0.003932 20 H 0.000404 0.000111 -0.000169 -0.000005 -0.001543 -0.001622 21 H 0.000000 0.000007 0.000034 -0.000003 0.000088 0.000126 22 H -0.000272 -0.004918 0.006236 -0.000154 0.000301 0.000440 23 H -0.004993 -0.000273 0.000352 0.000006 -0.000057 0.006865 13 14 15 16 17 18 1 C 0.002187 0.000866 -0.036544 -0.017686 0.002462 0.000764 2 C -0.003963 0.004839 -0.020807 -0.028524 0.000671 0.002546 3 C -0.031599 -0.031708 -0.032570 0.341756 -0.001058 -0.048639 4 C 0.001453 0.001232 0.362884 -0.039174 -0.043816 -0.001727 5 H -0.000003 0.000017 0.002605 -0.000070 -0.000053 0.000003 6 H 0.000418 -0.000168 0.000037 0.002513 0.000003 -0.000049 7 H -0.002451 -0.001317 0.005769 -0.036004 -0.000079 -0.000010 8 H -0.000134 -0.000136 -0.037049 0.005147 -0.000243 -0.000091 9 C -0.030792 -0.033286 -0.031324 -0.026767 -0.004916 0.001241 10 H -0.010803 0.004209 0.004741 0.000211 0.000255 -0.000026 11 H 0.004167 -0.009318 -0.011274 0.002175 0.010664 -0.000458 12 C 0.366680 0.362873 -0.028985 -0.027645 0.002178 -0.000702 13 H 0.595191 -0.034809 0.000281 0.004672 -0.000015 0.000350 14 H -0.034809 0.569735 0.002354 -0.010139 -0.000065 0.008969 15 C 0.000281 0.002354 4.934670 0.314615 0.206170 -0.028434 16 C 0.004672 -0.010139 0.314615 4.911905 -0.024328 0.171070 17 O -0.000015 -0.000065 0.206170 -0.024328 8.215804 -0.015459 18 O 0.000350 0.008969 -0.028434 0.171070 -0.015459 8.524716 19 C 0.000079 -0.004465 -0.054478 -0.011701 0.228638 0.042685 20 H -0.000164 0.009164 0.004026 0.001416 -0.041161 -0.088286 21 H -0.000001 0.000068 0.003376 0.001079 -0.029655 0.002497 22 H 0.000011 -0.000045 0.368445 -0.047045 -0.045139 0.003934 23 H -0.000154 0.000283 -0.055574 0.368310 0.002813 -0.041501 19 20 21 22 23 1 C -0.000026 -0.000238 0.000010 0.002405 0.002034 2 C -0.000254 0.000196 0.000005 0.001446 0.003802 3 C 0.005414 -0.004545 -0.000113 0.004373 -0.059890 4 C 0.000465 0.003153 -0.000296 -0.053852 0.003564 5 H 0.000001 0.000001 0.000000 0.000360 0.000000 6 H 0.000000 -0.000002 0.000000 0.000017 0.000351 7 H -0.000104 0.000404 0.000000 -0.000272 -0.004993 8 H -0.000118 0.000111 0.000007 -0.004918 -0.000273 9 C -0.000824 -0.000169 0.000034 0.006236 0.000352 10 H 0.000054 -0.000005 -0.000003 -0.000154 0.000006 11 H 0.000969 -0.001543 0.000088 0.000301 -0.000057 12 C -0.003932 -0.001622 0.000126 0.000440 0.006865 13 H 0.000079 -0.000164 -0.000001 0.000011 -0.000154 14 H -0.004465 0.009164 0.000068 -0.000045 0.000283 15 C -0.054478 0.004026 0.003376 0.368445 -0.055574 16 C -0.011701 0.001416 0.001079 -0.047045 0.368310 17 O 0.228638 -0.041161 -0.029655 -0.045139 0.002813 18 O 0.042685 -0.088286 0.002497 0.003934 -0.041501 19 C 5.077806 0.350314 0.346487 0.006546 0.000657 20 H 0.350314 0.595556 -0.048750 -0.001441 0.000320 21 H 0.346487 -0.048750 0.540616 -0.000017 0.000056 22 H 0.006546 -0.001441 -0.000017 0.620947 -0.006746 23 H 0.000657 0.000320 0.000056 -0.006746 0.646214 Mulliken charges: 1 1 C -0.118790 2 C -0.115419 3 C -0.150005 4 C -0.151564 5 H 0.130915 6 H 0.131518 7 H 0.133267 8 H 0.131727 9 C -0.278798 10 H 0.140820 11 H 0.152353 12 C -0.281652 13 H 0.139398 14 H 0.160846 15 C 0.127066 16 C 0.144213 17 O -0.463671 18 O -0.533394 19 C 0.015788 20 H 0.223263 21 H 0.184388 22 H 0.144169 23 H 0.133562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012125 2 C 0.016099 3 C -0.016738 4 C -0.019837 9 C 0.014375 12 C 0.018592 15 C 0.271236 16 C 0.277775 17 O -0.463671 18 O -0.533394 19 C 0.423438 Electronic spatial extent (au): = 1343.6886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0165 Y= -0.7866 Z= 0.1944 Tot= 1.2999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5801 YY= -67.7273 ZZ= -63.9437 XY= 1.9274 XZ= -2.8911 YZ= 0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1703 YY= -2.9769 ZZ= 0.8066 XY= 1.9274 XZ= -2.8911 YZ= 0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6110 YYY= -2.7280 ZZZ= -2.6754 XYY= 10.2473 XXY= -3.8289 XXZ= 4.9950 XZZ= -5.7073 YZZ= -0.0452 YYZ= -0.4549 XYZ= 0.2107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.4233 YYYY= -476.7591 ZZZZ= -368.5026 XXXY= 14.7131 XXXZ= -35.7492 YYYX= 5.2079 YYYZ= 1.4141 ZZZX= 8.0008 ZZZY= 0.4908 XXYY= -239.9452 XXZZ= -210.3329 YYZZ= -139.7701 XXYZ= -1.4445 YYXZ= -6.6794 ZZXY= 0.4801 N-N= 6.701928251945D+02 E-N=-2.505538990657D+03 KE= 4.959644827808D+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 -0.002313788 0.000174090 0.001121158 2 6 -0.002524022 -0.000383564 0.000718383 3 6 0.001369334 -0.001152258 -0.002228926 4 6 -0.000162835 -0.000640019 -0.000894606 5 1 0.000333549 0.000048565 -0.000258132 6 1 0.000425496 0.000037799 -0.000215106 7 1 -0.000317379 -0.000045564 -0.000445920 8 1 0.000056813 0.000006020 -0.000304494 9 6 0.001812779 -0.000145399 -0.001936600 10 1 0.000398634 0.000360541 0.000449568 11 1 0.001136490 0.001381004 0.002101213 12 6 0.002809970 -0.000331661 -0.000981984 13 1 0.000488382 0.000423849 0.000170284 14 1 0.001676327 0.001371209 0.002302031 15 6 0.014760534 0.000294729 -0.013387503 16 6 -0.005506518 -0.018908104 -0.013962133 17 8 -0.024317349 -0.041151874 0.024470184 18 8 -0.037815987 0.018947010 0.042823835 19 6 0.093652874 0.025419176 -0.020379040 20 1 0.000320643 0.009723777 -0.061834330 21 1 -0.040487982 -0.013527302 0.015500624 22 1 -0.006465090 0.019775760 0.005670108 23 1 0.000669127 -0.001677784 0.021501385 ------------------------------------------------------------------- Cartesian Forces: Max 0.093652874 RMS 0.018761862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064088681 RMS 0.009848496 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 --- 0.00357 0.00588 0.00920 0.01202 0.01662 Eigenvalues --- 0.01882 0.01951 0.02247 0.02768 0.03297 Eigenvalues --- 0.03518 0.04341 0.04584 0.04654 0.04829 Eigenvalues --- 0.04955 0.05002 0.05020 0.05520 0.06323 Eigenvalues --- 0.07156 0.07666 0.07741 0.07741 0.08057 Eigenvalues --- 0.08186 0.08468 0.09069 0.09455 0.10699 Eigenvalues --- 0.10962 0.12253 0.14094 0.15942 0.15998 Eigenvalues --- 0.16000 0.16000 0.19175 0.20998 0.23381 Eigenvalues --- 0.24401 0.25035 0.25405 0.27062 0.27518 Eigenvalues --- 0.28326 0.30530 0.33966 0.33966 0.34339 Eigenvalues --- 0.34339 0.34361 0.34361 0.35203 0.35203 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38128 Eigenvalues --- 0.39510 0.40989 0.51753 RFO step: Lambda=-8.89936979D-02 EMin= 3.57256412D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.04175529 RMS(Int)= 0.01065512 Iteration 2 RMS(Cart)= 0.01118913 RMS(Int)= 0.00335287 Iteration 3 RMS(Cart)= 0.00040596 RMS(Int)= 0.00333165 Iteration 4 RMS(Cart)= 0.00000526 RMS(Int)= 0.00333164 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00333164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 0.00144 0.00000 0.00186 0.00215 2.53202 R2 2.85542 -0.00052 0.00000 -0.00063 -0.00054 2.85487 R3 2.05347 0.00009 0.00000 0.00014 0.00014 2.05361 R4 2.85542 0.00017 0.00000 0.00047 0.00062 2.85603 R5 2.05347 0.00009 0.00000 0.00014 0.00014 2.05361 R6 2.06725 -0.00026 0.00000 -0.00042 -0.00042 2.06683 R7 2.94281 0.00050 0.00000 0.00058 0.00051 2.94333 R8 2.92779 0.00280 0.00000 0.00562 0.00602 2.93380 R9 2.06725 0.00012 0.00000 0.00020 0.00020 2.06745 R10 2.94281 0.00098 0.00000 0.00146 0.00121 2.94402 R11 2.92779 -0.00010 0.00000 0.00003 -0.00024 2.92755 R12 2.06762 0.00030 0.00000 0.00049 0.00049 2.06811 R13 2.07388 -0.00253 0.00000 -0.00417 -0.00417 2.06971 R14 2.94037 0.00262 0.00000 0.00383 0.00335 2.94372 R15 2.06762 0.00039 0.00000 0.00064 0.00064 2.06826 R16 2.07388 -0.00282 0.00000 -0.00465 -0.00465 2.06923 R17 2.93626 0.00578 0.00000 0.01583 0.01192 2.94819 R18 2.70231 0.00468 0.00000 0.00765 0.00617 2.70847 R19 2.02201 0.01759 0.00000 0.02690 0.02690 2.04891 R20 2.70231 -0.00779 0.00000 -0.00993 -0.01141 2.69089 R21 2.02201 0.01938 0.00000 0.02963 0.02963 2.05164 R22 2.70231 -0.03016 0.00000 -0.04476 -0.04155 2.66076 R23 3.43947 0.01037 0.00000 0.02753 0.03087 3.47034 R24 2.02201 0.00587 0.00000 0.00897 0.00897 2.03098 R25 2.02201 0.01591 0.00000 0.02433 0.02433 2.04633 A1 1.99736 0.00038 0.00000 0.00151 0.00119 1.99855 A2 2.16503 -0.00015 0.00000 -0.00064 -0.00049 2.16454 A3 2.12079 -0.00023 0.00000 -0.00086 -0.00071 2.12009 A4 1.99736 0.00133 0.00000 0.00354 0.00328 2.00064 A5 2.16503 -0.00076 0.00000 -0.00206 -0.00193 2.16311 A6 2.12079 -0.00056 0.00000 -0.00148 -0.00135 2.11944 A7 1.96494 0.00165 0.00000 0.00263 0.00279 1.96773 A8 1.88949 -0.00224 0.00000 -0.00681 -0.00657 1.88292 A9 1.89952 -0.00409 0.00000 -0.01275 -0.01316 1.88636 A10 1.93852 -0.00053 0.00000 0.00022 -0.00014 1.93837 A11 1.91607 -0.00042 0.00000 -0.00058 -0.00044 1.91563 A12 1.85139 0.00577 0.00000 0.01785 0.01803 1.86942 A13 1.96494 0.00156 0.00000 0.00284 0.00296 1.96790 A14 1.88949 -0.00182 0.00000 -0.00549 -0.00504 1.88445 A15 1.89952 -0.00407 0.00000 -0.01357 -0.01418 1.88534 A16 1.93852 -0.00050 0.00000 0.00026 -0.00008 1.93844 A17 1.91607 0.00007 0.00000 0.00110 0.00156 1.91763 A18 1.85138 0.00487 0.00000 0.01521 0.01506 1.86645 A19 1.90632 -0.00057 0.00000 -0.00201 -0.00200 1.90431 A20 1.91181 -0.00065 0.00000 -0.00278 -0.00267 1.90914 A21 1.90891 0.00064 0.00000 0.00218 0.00198 1.91089 A22 1.86459 0.00027 0.00000 0.00092 0.00088 1.86547 A23 1.93697 0.00056 0.00000 0.00046 0.00083 1.93780 A24 1.93463 -0.00028 0.00000 0.00108 0.00082 1.93546 A25 1.90892 0.00030 0.00000 0.00158 0.00157 1.91049 A26 1.90632 0.00010 0.00000 -0.00001 0.00003 1.90634 A27 1.91180 -0.00103 0.00000 -0.00406 -0.00409 1.90772 A28 1.93697 0.00038 0.00000 0.00018 0.00041 1.93738 A29 1.93463 0.00016 0.00000 0.00200 0.00177 1.93640 A30 1.86458 0.00007 0.00000 0.00017 0.00016 1.86475 A31 1.91146 0.00142 0.00000 0.00358 0.00470 1.91616 A32 1.90861 0.01148 0.00000 0.03058 0.03205 1.94066 A33 1.98532 -0.00548 0.00000 -0.01939 -0.01968 1.96564 A34 1.95471 -0.00888 0.00000 -0.01630 -0.01890 1.93581 A35 1.83123 0.00376 0.00000 0.01328 0.01291 1.84413 A36 1.87229 -0.00328 0.00000 -0.01408 -0.01348 1.85881 A37 1.91146 -0.00177 0.00000 -0.00459 -0.00472 1.90675 A38 1.90862 0.00970 0.00000 0.02481 0.02637 1.93499 A39 1.98532 -0.00511 0.00000 -0.01896 -0.01936 1.96595 A40 1.95471 -0.00655 0.00000 -0.01127 -0.01342 1.94128 A41 1.83123 0.00397 0.00000 0.01054 0.01127 1.84249 A42 1.87229 -0.00091 0.00000 -0.00206 -0.00166 1.87064 A43 1.91114 0.01810 0.00000 0.03648 0.04074 1.95188 A44 1.73440 0.00900 0.00000 0.01751 0.02063 1.75503 A45 1.86974 -0.01134 0.00000 -0.02461 -0.03694 1.83280 A46 1.91063 -0.00487 0.00000 0.00508 0.00602 1.91665 A47 1.91063 0.01632 0.00000 0.04884 0.02523 1.93586 A48 1.00258 0.06409 0.00000 0.26723 0.27247 1.27506 A49 2.50267 -0.00587 0.00000 -0.02980 -0.05012 2.45255 A50 1.91063 -0.02323 0.00000 -0.03288 -0.02122 1.88942 D1 0.00000 -0.00007 0.00000 -0.00012 -0.00024 -0.00024 D2 -3.14072 -0.00103 0.00000 -0.00398 -0.00406 3.13841 D3 3.14072 0.00094 0.00000 0.00362 0.00346 -3.13901 D4 0.00000 -0.00002 0.00000 -0.00024 -0.00035 -0.00035 D5 3.12545 0.00077 0.00000 0.00175 0.00173 3.12718 D6 -1.00791 -0.00013 0.00000 0.00007 0.00001 -1.00791 D7 0.99704 0.00252 0.00000 0.00801 0.00773 1.00477 D8 -0.01529 -0.00021 0.00000 -0.00188 -0.00187 -0.01717 D9 2.13453 -0.00111 0.00000 -0.00356 -0.00360 2.13094 D10 -2.14370 0.00154 0.00000 0.00438 0.00413 -2.13957 D11 -3.12545 -0.00064 0.00000 -0.00185 -0.00194 -3.12740 D12 1.00790 0.00052 0.00000 0.00097 0.00107 1.00898 D13 -0.99705 -0.00295 0.00000 -0.00981 -0.00986 -1.00691 D14 0.01529 0.00029 0.00000 0.00190 0.00176 0.01705 D15 -2.13454 0.00145 0.00000 0.00473 0.00478 -2.12976 D16 2.14369 -0.00202 0.00000 -0.00606 -0.00615 2.13754 D17 -0.95470 -0.00005 0.00000 -0.00065 -0.00087 -0.95557 D18 1.16829 0.00067 0.00000 0.00055 0.00064 1.16893 D19 -3.07827 0.00021 0.00000 -0.00156 -0.00146 -3.07973 D20 -3.12043 -0.00024 0.00000 0.00059 0.00023 -3.12021 D21 -0.99744 0.00047 0.00000 0.00179 0.00174 -0.99570 D22 1.03919 0.00002 0.00000 -0.00032 -0.00037 1.03882 D23 1.08160 -0.00292 0.00000 -0.00959 -0.01018 1.07142 D24 -3.07859 -0.00221 0.00000 -0.00839 -0.00867 -3.08726 D25 -1.04197 -0.00266 0.00000 -0.01050 -0.01078 -1.05274 D26 0.94627 0.00177 0.00000 0.00594 0.00641 0.95268 D27 3.09431 -0.00121 0.00000 0.00510 0.00381 3.09811 D28 -1.09629 0.00115 0.00000 0.00759 0.00733 -1.08896 D29 3.10407 0.00086 0.00000 0.00043 0.00101 3.10508 D30 -1.03107 -0.00212 0.00000 -0.00040 -0.00159 -1.03267 D31 1.06151 0.00024 0.00000 0.00209 0.00193 1.06345 D32 -1.08328 0.00336 0.00000 0.01078 0.01125 -1.07203 D33 1.06476 0.00038 0.00000 0.00995 0.00865 1.07341 D34 -3.12584 0.00274 0.00000 0.01244 0.01217 -3.11366 D35 -1.16828 -0.00082 0.00000 -0.00188 -0.00203 -1.17031 D36 3.07828 -0.00045 0.00000 -0.00026 -0.00045 3.07784 D37 0.95471 -0.00009 0.00000 -0.00122 -0.00103 0.95368 D38 0.99745 -0.00045 0.00000 -0.00191 -0.00182 0.99563 D39 -1.03917 -0.00007 0.00000 -0.00029 -0.00024 -1.03941 D40 3.12044 0.00028 0.00000 -0.00125 -0.00082 3.11962 D41 3.07860 0.00229 0.00000 0.00872 0.00922 3.08782 D42 1.04198 0.00267 0.00000 0.01035 0.01080 1.05278 D43 -1.08159 0.00302 0.00000 0.00939 0.01022 -1.07137 D44 -0.94624 -0.00189 0.00000 -0.00636 -0.00646 -0.95271 D45 -3.09429 0.00075 0.00000 -0.00834 -0.00724 -3.10153 D46 1.09632 0.00039 0.00000 0.00069 0.00060 1.09691 D47 -3.10405 -0.00119 0.00000 -0.00167 -0.00186 -3.10592 D48 1.03109 0.00145 0.00000 -0.00365 -0.00264 1.02845 D49 -1.06149 0.00109 0.00000 0.00537 0.00519 -1.05630 D50 1.08330 -0.00346 0.00000 -0.01144 -0.01154 1.07176 D51 -1.06474 -0.00083 0.00000 -0.01342 -0.01232 -1.07706 D52 3.12586 -0.00118 0.00000 -0.00440 -0.00448 3.12138 D53 -0.00001 0.00045 0.00000 0.00195 0.00202 0.00201 D54 -2.10441 -0.00010 0.00000 0.00082 0.00070 -2.10371 D55 2.10974 -0.00053 0.00000 -0.00079 -0.00092 2.10882 D56 2.10439 0.00051 0.00000 0.00116 0.00135 2.10574 D57 -0.00001 -0.00005 0.00000 0.00003 0.00002 0.00001 D58 -2.06905 -0.00047 0.00000 -0.00159 -0.00159 -2.07064 D59 -2.10976 0.00102 0.00000 0.00330 0.00352 -2.10623 D60 2.06903 0.00047 0.00000 0.00217 0.00220 2.07123 D61 -0.00001 0.00004 0.00000 0.00055 0.00059 0.00057 D62 -0.00001 -0.00023 0.00000 -0.00010 -0.00033 -0.00034 D63 -2.12052 -0.00694 0.00000 -0.02086 -0.02150 -2.14202 D64 2.13728 -0.00493 0.00000 -0.01896 -0.01933 2.11795 D65 2.12049 0.00941 0.00000 0.03028 0.03084 2.15133 D66 -0.00002 0.00269 0.00000 0.00952 0.00967 0.00965 D67 -2.02540 0.00470 0.00000 0.01142 0.01184 -2.01356 D68 -2.13732 0.00331 0.00000 0.01323 0.01296 -2.12436 D69 2.02535 -0.00340 0.00000 -0.00754 -0.00821 2.01714 D70 -0.00002 -0.00140 0.00000 -0.00563 -0.00605 -0.00607 D71 2.13070 -0.01496 0.00000 -0.08403 -0.08555 2.04515 D72 0.00855 -0.01882 0.00000 -0.09889 -0.10091 -0.09236 D73 -1.99178 -0.01673 0.00000 -0.09798 -0.09889 -2.09067 D74 -2.12854 0.01071 0.00000 0.05854 0.05775 -2.07080 D75 -0.00639 0.01083 0.00000 0.06241 0.06093 0.05454 D76 1.99394 0.01162 0.00000 0.06791 0.06641 2.06035 D77 -0.01195 0.02441 0.00000 0.13140 0.13049 0.11854 D78 -1.07261 -0.04090 0.00000 -0.15013 -0.15362 -1.22623 D79 3.11618 -0.01946 0.00000 -0.14287 -0.14692 2.96927 D80 0.01141 -0.02186 0.00000 -0.12034 -0.11793 -0.10653 D81 1.80102 -0.00992 0.00000 -0.05341 -0.04753 1.75349 D82 -3.10891 0.04721 0.00000 0.31212 0.29571 -2.81320 Item Value Threshold Converged? Maximum Force 0.064089 0.000450 NO RMS Force 0.009848 0.000300 NO Maximum Displacement 0.490593 0.001800 NO RMS Displacement 0.050736 0.001200 NO Predicted change in Energy=-5.332387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341499 0.543994 0.210451 2 6 0 0.661809 -0.597696 0.834343 3 6 0 0.022838 -1.835965 0.249042 4 6 0 -0.598024 0.375953 -0.960606 5 1 0 0.715610 1.521775 0.501927 6 1 0 1.327051 -0.654517 1.691780 7 1 0 0.293586 -2.747318 0.789741 8 1 0 -0.851565 1.326421 -1.439429 9 6 0 0.067687 -0.601770 -1.974494 10 1 0 0.954787 -0.124760 -2.402530 11 1 0 -0.622627 -0.791533 -2.803355 12 6 0 0.441745 -1.928145 -1.248275 13 1 0 1.517571 -2.119486 -1.310401 14 1 0 -0.059965 -2.783581 -1.712518 15 6 0 -1.885907 -0.314777 -0.446558 16 6 0 -1.517476 -1.644526 0.281440 17 8 0 -2.807189 -0.556164 -1.517638 18 8 0 -2.179459 -2.757279 -0.311199 19 6 0 -3.042119 -1.931552 -1.706349 20 1 0 -2.163980 -2.398669 -2.113485 21 1 0 -3.862245 -2.092766 -2.394837 22 1 0 -2.415693 0.283155 0.286501 23 1 0 -1.904654 -1.541225 1.290460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339886 0.000000 3 C 2.401508 1.511348 0.000000 4 C 1.510733 2.399378 2.596401 0.000000 5 H 1.086726 2.146055 3.437775 2.275423 0.000000 6 H 2.145245 1.086726 2.275584 3.435539 2.554575 7 H 3.342246 2.181388 1.093720 3.689648 4.299546 8 H 2.181214 3.341042 3.690013 1.094049 2.502612 9 C 2.482284 2.870986 2.543493 1.557909 3.325945 10 H 2.766048 3.284334 3.290529 2.177402 3.347261 11 H 3.434559 3.862667 3.290074 2.181594 4.250549 12 C 2.872178 2.481093 1.557542 2.544158 3.878165 13 H 3.284854 2.765520 2.178640 3.290184 4.145655 14 H 3.864161 3.433009 2.180034 3.292041 4.903200 15 C 2.475981 2.865590 2.537948 1.549192 3.322715 16 C 2.872359 2.480088 1.552503 2.543699 3.880818 17 O 3.756444 4.191359 3.573248 2.461612 4.561424 18 O 4.186377 3.748182 2.452102 3.569287 5.230000 19 C 4.609915 4.685443 3.636846 3.443009 5.560799 20 H 4.509697 4.462990 3.268079 3.388196 5.522889 21 H 5.604595 5.755858 4.706369 4.336672 6.512519 22 H 2.770547 3.247622 3.230867 2.206311 3.374263 23 H 3.249578 2.772187 2.210576 3.232669 4.107254 6 7 8 9 10 6 H 0.000000 7 H 2.502307 0.000000 8 H 4.298250 4.782877 0.000000 9 C 3.876898 3.506479 2.202099 0.000000 10 H 4.145189 4.183968 2.509262 1.094395 0.000000 11 H 4.901658 4.192240 2.529513 1.095242 1.758830 12 C 3.324127 2.201477 3.507333 1.557750 2.201753 13 H 3.345971 2.510559 4.183746 2.201509 2.342734 14 H 4.248055 2.527372 4.194439 2.201187 2.928339 15 C 3.874404 3.492260 2.179262 2.496695 3.454197 16 C 3.325734 2.180473 3.497335 2.947765 3.952906 17 O 5.234690 4.442967 2.715641 2.911307 3.888651 18 O 4.552927 2.707050 4.439910 3.530217 4.596447 19 C 5.680470 4.245334 3.934991 3.392804 4.441219 20 H 5.450633 3.819673 4.006629 2.868537 3.870520 21 H 6.760014 5.276448 4.654872 4.224231 5.203548 22 H 4.106357 4.095999 2.552202 3.473092 4.330984 23 H 3.375089 2.556880 4.096911 3.928438 4.880671 11 12 13 14 15 11 H 0.000000 12 C 2.200692 0.000000 13 H 2.927937 1.094474 0.000000 14 H 2.339822 1.094990 1.758220 0.000000 15 C 2.716186 2.943411 3.948020 3.321402 0.000000 16 C 3.323298 2.501802 3.459921 2.719863 1.560114 17 O 2.545737 3.537013 4.603311 3.542119 1.433263 18 O 3.535353 2.904528 3.882423 2.540992 2.463800 19 C 2.890849 3.513851 4.580705 3.101488 2.353267 20 H 2.331218 2.785638 3.778452 2.176192 2.683016 21 H 3.514999 4.457133 5.488090 3.924298 3.295899 22 H 3.730583 3.925600 4.877842 4.353206 1.084237 23 H 4.354876 3.478572 4.337105 3.736870 2.126442 16 17 18 19 20 16 C 0.000000 17 O 2.466693 0.000000 18 O 1.423960 2.587363 0.000000 19 C 2.521553 1.408012 1.836423 0.000000 20 H 2.592752 2.040484 1.837682 1.074748 0.000000 21 H 3.586269 2.060041 2.759510 1.082872 1.748382 22 H 2.126681 2.027965 3.107618 3.044469 3.607696 23 H 1.085679 3.109715 2.029683 3.229094 3.519843 21 22 23 21 H 0.000000 22 H 3.863558 0.000000 23 H 4.209248 2.144168 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 2.003601 -0.759283 -0.648534 2 6 0 2.086417 0.577772 -0.621669 3 6 0 0.891953 1.270563 -0.007285 4 6 0 0.730944 -1.320330 -0.058715 5 1 0 2.775672 -1.408254 -1.053151 6 1 0 2.934487 1.140867 -1.002029 7 1 0 0.985536 2.360252 -0.013985 8 1 0 0.687077 -2.412371 -0.108384 9 6 0 0.622899 -0.821971 1.413374 10 1 0 1.422359 -1.277910 2.005559 11 1 0 -0.325161 -1.161993 1.843632 12 6 0 0.721267 0.732362 1.444316 13 1 0 1.570496 1.059671 2.052223 14 1 0 -0.176611 1.172640 1.890380 15 6 0 -0.465151 -0.709594 -0.830953 16 6 0 -0.372292 0.847501 -0.802879 17 8 0 -1.714396 -1.157467 -0.289624 18 8 0 -1.544634 1.423767 -0.236141 19 6 0 -2.472016 -0.090915 0.230930 20 1 0 -2.009242 0.281685 1.126527 21 1 0 -3.475947 -0.413750 0.476921 22 1 0 -0.468069 -0.983760 -1.879950 23 1 0 -0.334082 1.155901 -1.843133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384205 1.1682304 1.0390397 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.1253211990 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= 189 RedAO= T EigKep= 7.60D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005652 -0.003615 0.002417 Ang= -0.82 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=164758057. 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) = -500.492884279 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0095 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 -0.001347735 -0.000366992 0.002059558 2 6 -0.001612987 0.000281813 0.000514624 3 6 0.000400656 0.000757967 -0.002577441 4 6 -0.000712906 -0.002292407 -0.001679312 5 1 0.000239473 -0.000015315 -0.000156154 6 1 0.000408371 0.000342019 -0.000089889 7 1 -0.000188953 0.000001274 -0.000392987 8 1 0.000221206 0.000008221 -0.000171003 9 6 0.001418468 -0.000542849 0.000063862 10 1 0.000097960 0.000152649 0.000262384 11 1 0.000248758 0.000950839 0.000289556 12 6 0.001188377 0.000658604 -0.000004371 13 1 0.000233582 0.000558999 0.000117253 14 1 0.000003945 0.000059062 0.001477255 15 6 0.007129978 0.001008178 -0.003232146 16 6 -0.012069660 -0.015859679 -0.009600367 17 8 -0.020323124 -0.032532513 0.016029639 18 8 -0.039578174 0.027643100 -0.006016988 19 6 0.091278231 0.015657452 -0.001961364 20 1 -0.002240235 0.001469442 -0.028211252 21 1 -0.027092177 -0.009482835 0.023423761 22 1 -0.001886938 0.012708927 -0.001301086 23 1 0.004183887 -0.001165958 0.011156467 ------------------------------------------------------------------- Cartesian Forces: Max 0.091278231 RMS 0.015106801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031317195 RMS 0.006788184 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= -4.96D-02 DEPred=-5.33D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 5.0454D-01 1.6432D+00 Trust test= 9.30D-01 RLast= 5.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00589 0.00958 0.01202 0.01670 Eigenvalues --- 0.01886 0.01943 0.02529 0.03109 0.03268 Eigenvalues --- 0.03528 0.04318 0.04581 0.04605 0.04855 Eigenvalues --- 0.05014 0.05032 0.05062 0.05585 0.06334 Eigenvalues --- 0.07137 0.07667 0.07751 0.07757 0.08208 Eigenvalues --- 0.08229 0.08570 0.08920 0.09317 0.09836 Eigenvalues --- 0.10931 0.12200 0.14464 0.15999 0.16000 Eigenvalues --- 0.16088 0.18092 0.19173 0.23396 0.24455 Eigenvalues --- 0.25047 0.25411 0.27052 0.27393 0.28321 Eigenvalues --- 0.29945 0.30522 0.33966 0.34007 0.34339 Eigenvalues --- 0.34340 0.34361 0.34361 0.35203 0.35203 Eigenvalues --- 0.35988 0.37230 0.37230 0.37532 0.38598 Eigenvalues --- 0.39312 0.41384 0.51704 RFO step: Lambda=-6.27906941D-02 EMin= 3.58561222D-03 Quartic linear search produced a step of 1.46734. Iteration 1 RMS(Cart)= 0.05854335 RMS(Int)= 0.05395280 Iteration 2 RMS(Cart)= 0.04224824 RMS(Int)= 0.03220847 Iteration 3 RMS(Cart)= 0.01364268 RMS(Int)= 0.02741785 Iteration 4 RMS(Cart)= 0.00562967 RMS(Int)= 0.02627561 Iteration 5 RMS(Cart)= 0.00284777 RMS(Int)= 0.02596986 Iteration 6 RMS(Cart)= 0.00148034 RMS(Int)= 0.02588717 Iteration 7 RMS(Cart)= 0.00077837 RMS(Int)= 0.02586478 Iteration 8 RMS(Cart)= 0.00041185 RMS(Int)= 0.02585883 Iteration 9 RMS(Cart)= 0.00021863 RMS(Int)= 0.02585733 Iteration 10 RMS(Cart)= 0.00011626 RMS(Int)= 0.02585700 Iteration 11 RMS(Cart)= 0.00005836 RMS(Int)= 0.02585696 Iteration 12 RMS(Cart)= 0.00000446 RMS(Int)= 0.02585696 Iteration 13 RMS(Cart)= 0.00000050 RMS(Int)= 0.02585696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53202 0.00054 0.00315 -0.00033 0.00393 2.53595 R2 2.85487 0.00039 -0.00080 0.00319 0.00267 2.85754 R3 2.05361 0.00003 0.00021 -0.00004 0.00017 2.05379 R4 2.85603 0.00097 0.00091 0.00417 0.00573 2.86176 R5 2.05361 0.00016 0.00021 0.00061 0.00082 2.05444 R6 2.06683 -0.00024 -0.00062 -0.00070 -0.00131 2.06552 R7 2.94333 -0.00115 0.00075 -0.00838 -0.00871 2.93461 R8 2.93380 0.00057 0.00883 -0.00330 0.00929 2.94309 R9 2.06745 0.00003 0.00030 -0.00008 0.00021 2.06766 R10 2.94402 -0.00003 0.00177 -0.00270 -0.00343 2.94060 R11 2.92755 -0.00187 -0.00035 -0.00941 -0.01064 2.91690 R12 2.06811 0.00004 0.00072 -0.00035 0.00037 2.06848 R13 2.06971 -0.00054 -0.00612 0.00214 -0.00398 2.06572 R14 2.94372 0.00006 0.00491 -0.00659 -0.00703 2.93669 R15 2.06826 0.00013 0.00093 -0.00012 0.00081 2.06907 R16 2.06923 -0.00067 -0.00682 0.00203 -0.00478 2.06445 R17 2.94819 0.00067 0.01750 -0.01060 -0.01525 2.93294 R18 2.70847 -0.00195 0.00905 -0.01906 -0.02241 2.68606 R19 2.04891 0.00705 0.03948 0.00145 0.04092 2.08984 R20 2.69089 -0.00907 -0.01675 -0.02399 -0.04425 2.64664 R21 2.05164 0.00876 0.04347 0.00616 0.04964 2.10127 R22 2.66076 -0.02552 -0.06097 -0.05936 -0.10063 2.56013 R23 3.47034 -0.03067 0.04530 -0.34753 -0.28045 3.18989 R24 2.03098 0.00822 0.01317 0.02729 0.04045 2.07143 R25 2.04633 0.00704 0.03569 0.00434 0.04003 2.08637 A1 1.99855 -0.00033 0.00174 -0.00281 -0.00356 1.99499 A2 2.16454 0.00015 -0.00071 0.00109 0.00160 2.16615 A3 2.12009 0.00018 -0.00103 0.00171 0.00188 2.12196 A4 2.00064 0.00049 0.00481 -0.00048 0.00218 2.00282 A5 2.16311 -0.00065 -0.00282 -0.00297 -0.00477 2.15834 A6 2.11944 0.00015 -0.00199 0.00344 0.00251 2.12195 A7 1.96773 0.00103 0.00409 0.00347 0.00879 1.97652 A8 1.88292 -0.00058 -0.00965 0.00427 -0.00385 1.87907 A9 1.88636 -0.00264 -0.01931 -0.00586 -0.02775 1.85861 A10 1.93837 -0.00074 -0.00021 -0.00576 -0.00904 1.92933 A11 1.91563 -0.00015 -0.00065 -0.00096 -0.00134 1.91429 A12 1.86942 0.00316 0.02645 0.00498 0.03410 1.90352 A13 1.96790 0.00115 0.00434 0.00534 0.01070 1.97859 A14 1.88445 -0.00016 -0.00739 0.00509 0.00078 1.88523 A15 1.88534 -0.00334 -0.02081 -0.01745 -0.04236 1.84298 A16 1.93844 -0.00091 -0.00011 -0.00643 -0.00966 1.92878 A17 1.91763 0.00063 0.00228 0.00489 0.00951 1.92714 A18 1.86645 0.00264 0.02210 0.00842 0.03116 1.89761 A19 1.90431 -0.00027 -0.00294 -0.00010 -0.00296 1.90135 A20 1.90914 -0.00036 -0.00391 -0.00199 -0.00509 1.90405 A21 1.91089 0.00019 0.00290 -0.00018 0.00126 1.91216 A22 1.86547 0.00000 0.00130 -0.00161 -0.00057 1.86490 A23 1.93780 0.00063 0.00122 0.00199 0.00574 1.94354 A24 1.93546 -0.00021 0.00121 0.00178 0.00132 1.93677 A25 1.91049 0.00048 0.00231 0.00179 0.00412 1.91460 A26 1.90634 0.00010 0.00004 0.00066 0.00092 1.90727 A27 1.90772 -0.00115 -0.00600 -0.00802 -0.01426 1.89346 A28 1.93738 0.00003 0.00061 -0.00187 0.00026 1.93765 A29 1.93640 0.00019 0.00260 0.00337 0.00443 1.94083 A30 1.86475 0.00031 0.00024 0.00391 0.00413 1.86887 A31 1.91616 0.00197 0.00689 0.01033 0.02350 1.93966 A32 1.94066 0.00861 0.04703 0.03024 0.09048 2.03114 A33 1.96564 -0.00450 -0.02888 -0.01869 -0.05311 1.91253 A34 1.93581 -0.00961 -0.02773 -0.06445 -0.11110 1.82471 A35 1.84413 0.00401 0.01894 0.03812 0.06075 1.90488 A36 1.85881 -0.00117 -0.01977 0.00231 -0.01395 1.84487 A37 1.90675 -0.00150 -0.00692 -0.00702 -0.01625 1.89050 A38 1.93499 0.00673 0.03869 0.01676 0.05702 1.99201 A39 1.96595 -0.00448 -0.02841 -0.02698 -0.05964 1.90631 A40 1.94128 -0.00490 -0.01970 -0.01708 -0.04522 1.89606 A41 1.84249 0.00318 0.01653 0.01386 0.03830 1.88080 A42 1.87064 0.00061 -0.00243 0.01986 0.02455 1.89519 A43 1.95188 0.00464 0.05978 -0.01913 0.07260 2.02447 A44 1.75503 0.00504 0.03027 0.02759 0.07873 1.83376 A45 1.83280 0.00266 -0.05420 0.05880 -0.06942 1.76338 A46 1.91665 0.00573 0.00883 0.10121 0.09892 2.01557 A47 1.93586 0.01017 0.03701 0.05517 -0.10293 1.83293 A48 1.27506 0.03132 0.39981 0.08132 0.49075 1.76581 A49 2.45255 -0.02748 -0.07355 -0.23086 -0.36680 2.08575 A50 1.88942 -0.00543 -0.03113 0.07139 0.10686 1.99627 D1 -0.00024 -0.00018 -0.00036 -0.00079 -0.00200 -0.00224 D2 3.13841 -0.00096 -0.00595 -0.00535 -0.01225 3.12617 D3 -3.13901 0.00077 0.00508 0.00456 0.00901 -3.13000 D4 -0.00035 -0.00002 -0.00051 0.00000 -0.00124 -0.00159 D5 3.12718 0.00093 0.00254 0.00530 0.00823 3.13541 D6 -1.00791 0.00041 0.00001 0.00429 0.00359 -1.00432 D7 1.00477 0.00171 0.01134 0.00781 0.01870 1.02347 D8 -0.01717 0.00000 -0.00275 0.00010 -0.00247 -0.01963 D9 2.13094 -0.00051 -0.00528 -0.00091 -0.00711 2.12383 D10 -2.13957 0.00079 0.00606 0.00261 0.00800 -2.13157 D11 -3.12740 -0.00068 -0.00285 -0.00453 -0.00859 -3.13599 D12 1.00898 0.00000 0.00157 -0.00254 -0.00014 1.00883 D13 -1.00691 -0.00204 -0.01446 -0.00757 -0.02378 -1.03069 D14 0.01705 0.00009 0.00259 -0.00009 0.00143 0.01848 D15 -2.12976 0.00076 0.00701 0.00190 0.00988 -2.11988 D16 2.13754 -0.00128 -0.00903 -0.00313 -0.01375 2.12379 D17 -0.95557 0.00006 -0.00128 0.00165 -0.00160 -0.95717 D18 1.16893 0.00046 0.00094 0.00088 0.00191 1.17084 D19 -3.07973 0.00024 -0.00215 0.00142 -0.00064 -3.08037 D20 -3.12021 -0.00035 0.00033 -0.00188 -0.00415 -3.12436 D21 -0.99570 0.00005 0.00255 -0.00264 -0.00064 -0.99634 D22 1.03882 -0.00017 -0.00054 -0.00210 -0.00319 1.03563 D23 1.07142 -0.00170 -0.01494 -0.00049 -0.01859 1.05283 D24 -3.08726 -0.00130 -0.01272 -0.00125 -0.01508 -3.10234 D25 -1.05274 -0.00152 -0.01581 -0.00071 -0.01762 -1.07036 D26 0.95268 0.00110 0.00941 -0.00311 0.01017 0.96284 D27 3.09811 -0.00163 0.00558 -0.01828 -0.02092 3.07719 D28 -1.08896 0.00083 0.01076 0.00052 0.00778 -1.08117 D29 3.10508 0.00056 0.00149 -0.00321 0.00260 3.10768 D30 -1.03267 -0.00216 -0.00234 -0.01838 -0.02849 -1.06116 D31 1.06345 0.00030 0.00284 0.00043 0.00021 1.06366 D32 -1.07203 0.00147 0.01651 -0.00771 0.01171 -1.06032 D33 1.07341 -0.00125 0.01269 -0.02288 -0.01937 1.05403 D34 -3.11366 0.00121 0.01786 -0.00408 0.00933 -3.10433 D35 -1.17031 -0.00081 -0.00298 -0.00379 -0.00733 -1.17764 D36 3.07784 -0.00045 -0.00065 -0.00069 -0.00214 3.07569 D37 0.95368 -0.00009 -0.00151 -0.00151 -0.00135 0.95234 D38 0.99563 -0.00007 -0.00268 0.00220 0.00030 0.99593 D39 -1.03941 0.00029 -0.00035 0.00530 0.00549 -1.03392 D40 3.11962 0.00065 -0.00120 0.00448 0.00629 3.12591 D41 3.08782 0.00180 0.01352 0.00968 0.02586 3.11368 D42 1.05278 0.00216 0.01585 0.01278 0.03105 1.08383 D43 -1.07137 0.00253 0.01500 0.01196 0.03185 -1.03952 D44 -0.95271 -0.00239 -0.00948 -0.02067 -0.03274 -0.98545 D45 -3.10153 0.00258 -0.01062 0.03343 0.03057 -3.07096 D46 1.09691 0.00112 0.00088 0.02210 0.02435 1.12126 D47 -3.10592 -0.00204 -0.00274 -0.01905 -0.02461 -3.13053 D48 1.02845 0.00292 -0.00388 0.03505 0.03869 1.06714 D49 -1.05630 0.00146 0.00762 0.02373 0.03247 -1.02382 D50 1.07176 -0.00289 -0.01694 -0.01913 -0.03786 1.03390 D51 -1.07706 0.00208 -0.01808 0.03497 0.02545 -1.05162 D52 3.12138 0.00062 -0.00658 0.02364 0.01923 3.14061 D53 0.00201 0.00032 0.00296 0.00052 0.00398 0.00599 D54 -2.10371 -0.00014 0.00102 -0.00028 -0.00005 -2.10377 D55 2.10882 -0.00066 -0.00135 -0.00614 -0.00828 2.10054 D56 2.10574 0.00051 0.00198 0.00156 0.00479 2.11052 D57 0.00001 0.00005 0.00003 0.00075 0.00076 0.00077 D58 -2.07064 -0.00048 -0.00233 -0.00511 -0.00747 -2.07812 D59 -2.10623 0.00079 0.00517 0.00199 0.00866 -2.09757 D60 2.07123 0.00033 0.00323 0.00118 0.00463 2.07585 D61 0.00057 -0.00020 0.00086 -0.00468 -0.00360 -0.00303 D62 -0.00034 0.00065 -0.00048 0.01617 0.01491 0.01457 D63 -2.14202 -0.00356 -0.03154 0.01118 -0.01606 -2.15808 D64 2.11795 -0.00365 -0.02837 -0.01166 -0.04303 2.07492 D65 2.15133 0.00640 0.04526 0.01778 0.06805 2.21939 D66 0.00965 0.00219 0.01419 0.01280 0.03708 0.04674 D67 -2.01356 0.00210 0.01737 -0.01004 0.01011 -2.00345 D68 -2.12436 0.00255 0.01901 0.01013 0.02772 -2.09665 D69 2.01714 -0.00166 -0.01205 0.00515 -0.00325 2.01389 D70 -0.00607 -0.00174 -0.00888 -0.01769 -0.03022 -0.03629 D71 2.04515 -0.01133 -0.12553 -0.09092 -0.20902 1.83613 D72 -0.09236 -0.01313 -0.14807 -0.08001 -0.21807 -0.31043 D73 -2.09067 -0.01242 -0.14511 -0.09412 -0.22937 -2.32004 D74 -2.07080 0.00715 0.08473 0.05582 0.12397 -1.94682 D75 0.05454 0.00653 0.08941 0.04672 0.10990 0.16444 D76 2.06035 0.00811 0.09745 0.06570 0.14508 2.20543 D77 0.11854 0.01676 0.19148 0.11005 0.27408 0.39262 D78 -1.22623 -0.01899 -0.22542 -0.01536 -0.26888 -1.49511 D79 2.96927 -0.02235 -0.21558 -0.20418 -0.39710 2.57216 D80 -0.10653 -0.01441 -0.17305 -0.09661 -0.22392 -0.33044 D81 1.75349 -0.00303 -0.06974 0.01229 -0.00638 1.74711 D82 -2.81320 0.02899 0.43390 0.25106 0.48543 -2.32777 Item Value Threshold Converged? Maximum Force 0.031317 0.000450 NO RMS Force 0.006788 0.000300 NO Maximum Displacement 0.800037 0.001800 NO RMS Displacement 0.103310 0.001200 NO Predicted change in Energy=-6.291086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309540 0.540496 0.220951 2 6 0 0.615801 -0.605930 0.847675 3 6 0 0.006754 -1.847865 0.231233 4 6 0 -0.585348 0.370156 -0.986005 5 1 0 0.671998 1.518227 0.527279 6 1 0 1.258829 -0.661308 1.722527 7 1 0 0.267337 -2.766066 0.763875 8 1 0 -0.830225 1.314524 -1.481376 9 6 0 0.122749 -0.597971 -1.977350 10 1 0 1.017166 -0.107864 -2.374770 11 1 0 -0.538917 -0.786929 -2.826723 12 6 0 0.480484 -1.921575 -1.245839 13 1 0 1.559684 -2.104682 -1.270633 14 1 0 -0.001390 -2.778728 -1.721813 15 6 0 -1.867106 -0.309937 -0.459557 16 6 0 -1.537046 -1.644497 0.260759 17 8 0 -2.841142 -0.661191 -1.433346 18 8 0 -2.262142 -2.674644 -0.351250 19 6 0 -2.929014 -1.978568 -1.736947 20 1 0 -2.234434 -2.332291 -2.507658 21 1 0 -3.994538 -2.147676 -1.971476 22 1 0 -2.381672 0.366455 0.248056 23 1 0 -1.874085 -1.552568 1.316398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341965 0.000000 3 C 2.407499 1.514378 0.000000 4 C 1.512146 2.399560 2.598436 0.000000 5 H 1.086817 2.148920 3.443947 2.277941 0.000000 6 H 2.144810 1.087160 2.280256 3.435266 2.554087 7 H 3.351104 2.189665 1.093025 3.691211 4.309860 8 H 2.190000 3.347180 3.692460 1.094161 2.516518 9 C 2.482645 2.867739 2.540379 1.556097 3.324625 10 H 2.767468 3.285319 3.292383 2.173758 3.344429 11 H 3.430781 3.855818 3.282444 2.174682 4.246103 12 C 2.870973 2.476294 1.552931 2.540776 3.874643 13 H 3.283999 2.761232 2.175580 3.287400 4.140766 14 H 3.858530 3.421146 2.163553 3.286014 4.896497 15 C 2.433950 2.821576 2.520667 1.543560 3.280713 16 C 2.861059 2.461268 1.557416 2.553228 3.867006 17 O 3.756001 4.142048 3.505642 2.520396 4.575595 18 O 4.156692 3.741597 2.484096 3.533462 5.192413 19 C 4.546128 4.596751 3.536884 3.401939 5.506504 20 H 4.708504 4.728891 3.571990 3.512567 5.699533 21 H 5.527937 5.619592 4.577351 4.351230 6.438880 22 H 2.696970 3.207791 3.257004 2.179380 3.275584 23 H 3.217007 2.704691 2.191423 3.264777 4.066329 6 7 8 9 10 6 H 0.000000 7 H 2.516361 0.000000 8 H 4.305002 4.785081 0.000000 9 C 3.870888 3.497978 2.193579 0.000000 10 H 4.141563 4.180834 2.496837 1.094591 0.000000 11 H 4.893194 4.178447 2.512155 1.093134 1.756924 12 C 3.317422 2.190330 3.499396 1.554030 2.202739 13 H 3.336592 2.499361 4.176966 2.198729 2.345363 14 H 4.234985 2.500204 4.183239 2.199184 2.932119 15 C 3.828370 3.476378 2.181308 2.519163 3.468126 16 C 3.304594 2.183309 3.505771 2.976452 3.978850 17 O 5.173904 4.349818 2.819493 3.014065 4.009861 18 O 4.555360 2.765886 4.386460 3.555907 4.629995 19 C 5.589379 4.134117 3.913398 3.358139 4.413467 20 H 5.734939 4.141249 4.040336 2.974122 3.941907 21 H 6.591874 5.101777 4.715920 4.399281 5.425924 22 H 4.060001 4.134732 2.509333 3.486356 4.319293 23 H 3.282443 2.522607 4.139734 3.968296 4.906243 11 12 13 14 15 11 H 0.000000 12 C 2.196769 0.000000 13 H 2.926092 1.094904 0.000000 14 H 2.340304 1.092458 1.759219 0.000000 15 C 2.755918 2.954115 3.952448 3.342023 0.000000 16 C 3.356223 2.533186 3.485206 2.752327 1.552046 17 O 2.693984 3.557657 4.634372 3.554063 1.421404 18 O 3.558222 2.981509 3.971960 2.645803 2.399922 19 C 2.884473 3.445158 4.514616 3.035040 2.354507 20 H 2.316188 3.021862 3.997169 2.409012 2.901648 21 H 3.811089 4.539107 5.598429 4.050406 3.192045 22 H 3.765675 3.957113 4.893590 4.408889 1.105893 23 H 4.419766 3.499317 4.334550 3.773748 2.167533 16 17 18 19 20 16 C 0.000000 17 O 2.353199 0.000000 18 O 1.400543 2.358000 0.000000 19 C 2.457643 1.354761 1.688016 0.000000 20 H 2.936586 2.077213 2.183591 1.096155 0.000000 21 H 3.357876 1.956922 2.429820 1.104057 1.849200 22 H 2.181166 2.023433 3.101893 3.120730 3.859905 23 H 1.111945 3.048088 2.047118 3.258415 3.919339 21 22 23 21 H 0.000000 22 H 3.721359 0.000000 23 H 3.957346 2.254252 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 1.989250 -0.712195 -0.705196 2 6 0 2.031510 0.628690 -0.671816 3 6 0 0.845725 1.283810 0.004993 4 6 0 0.762852 -1.312598 -0.055544 5 1 0 2.763949 -1.335670 -1.143706 6 1 0 2.849480 1.216220 -1.081268 7 1 0 0.902633 2.375320 0.013423 8 1 0 0.741114 -2.405763 -0.096851 9 6 0 0.710763 -0.821584 1.420135 10 1 0 1.547817 -1.262173 1.970909 11 1 0 -0.205690 -1.190906 1.887742 12 6 0 0.765680 0.731105 1.454029 13 1 0 1.633319 1.081056 2.022847 14 1 0 -0.122452 1.147440 1.935018 15 6 0 -0.442093 -0.720887 -0.817490 16 6 0 -0.418945 0.830600 -0.782888 17 8 0 -1.730791 -1.069717 -0.329673 18 8 0 -1.626518 1.284168 -0.237392 19 6 0 -2.390121 -0.101525 0.350963 20 1 0 -2.157356 -0.034632 1.420029 21 1 0 -3.457859 -0.270694 0.126774 22 1 0 -0.418304 -1.060537 -1.869665 23 1 0 -0.345906 1.192234 -1.831843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9792217 1.1603085 1.0608148 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 671.7151882354 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= 189 RedAO= T EigKep= 7.66D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.004589 -0.009575 -0.010226 Ang= -1.69 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=164758057. 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) = -500.554841435 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0095 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 0.001456508 -0.001810546 0.001447507 2 6 0.000124948 0.001081935 -0.000247748 3 6 0.000071522 0.001728340 0.000121249 4 6 0.000302971 -0.003560089 -0.003391881 5 1 0.000103088 -0.000173085 0.000170358 6 1 -0.000046587 0.000347554 0.000045339 7 1 0.000687406 0.000143933 0.000758094 8 1 -0.000125067 0.000424695 0.001024664 9 6 0.000199478 0.000073074 0.001179841 10 1 0.000115884 -0.000345441 0.000033498 11 1 -0.000746487 0.000408356 -0.001713905 12 6 -0.000479420 0.000066556 0.000294501 13 1 -0.000246904 0.000119384 0.000093229 14 1 -0.000827953 -0.001390401 -0.000997095 15 6 -0.007511458 0.003207214 0.009725140 16 6 -0.000600042 0.000733263 0.010470288 17 8 -0.003359484 0.023616911 -0.008809177 18 8 -0.031663538 0.008970161 -0.048252250 19 6 0.030892032 -0.010486637 0.043527656 20 1 -0.003501652 -0.001616192 -0.000806422 21 1 0.008173599 -0.016712629 0.010208441 22 1 0.003193373 -0.000955483 -0.008058027 23 1 0.003787784 -0.003870874 -0.006823299 ------------------------------------------------------------------- Cartesian Forces: Max 0.048252250 RMS 0.010736832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053214172 RMS 0.005736519 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= -6.20D-02 DEPred=-6.29D-02 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 8.4853D-01 3.5199D+00 Trust test= 9.85D-01 RLast= 1.17D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00603 0.01089 0.01201 0.01683 Eigenvalues --- 0.01895 0.01931 0.02702 0.03160 0.03539 Eigenvalues --- 0.03948 0.04257 0.04471 0.04551 0.04905 Eigenvalues --- 0.05022 0.05143 0.05193 0.05583 0.06396 Eigenvalues --- 0.07329 0.07667 0.07775 0.07790 0.08116 Eigenvalues --- 0.08291 0.08650 0.09161 0.09497 0.10084 Eigenvalues --- 0.10505 0.11681 0.12106 0.15992 0.15998 Eigenvalues --- 0.16429 0.17807 0.19113 0.23469 0.24503 Eigenvalues --- 0.25037 0.25434 0.27062 0.27471 0.28296 Eigenvalues --- 0.30494 0.31296 0.33966 0.34057 0.34339 Eigenvalues --- 0.34340 0.34361 0.34361 0.35203 0.35203 Eigenvalues --- 0.37173 0.37230 0.37233 0.37738 0.38990 Eigenvalues --- 0.41180 0.41335 0.51600 RFO step: Lambda=-2.38895685D-02 EMin= 3.65108984D-03 Quartic linear search produced a step of 0.12379. Iteration 1 RMS(Cart)= 0.04362997 RMS(Int)= 0.00839838 Iteration 2 RMS(Cart)= 0.00998803 RMS(Int)= 0.00260231 Iteration 3 RMS(Cart)= 0.00004157 RMS(Int)= 0.00260208 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00260208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53595 -0.00085 0.00049 -0.00177 -0.00107 2.53488 R2 2.85754 0.00209 0.00033 0.00494 0.00544 2.86298 R3 2.05379 -0.00007 0.00002 -0.00012 -0.00010 2.05369 R4 2.86176 0.00032 0.00071 -0.00073 -0.00002 2.86174 R5 2.05444 -0.00001 0.00010 -0.00003 0.00007 2.05450 R6 2.06552 0.00041 -0.00016 0.00106 0.00090 2.06642 R7 2.93461 0.00000 -0.00108 0.00200 0.00072 2.93534 R8 2.94309 -0.00079 0.00115 0.00274 0.00376 2.94685 R9 2.06766 -0.00007 0.00003 -0.00007 -0.00004 2.06762 R10 2.94060 -0.00031 -0.00042 -0.00014 -0.00076 2.93983 R11 2.91690 0.00020 -0.00132 0.00265 0.00171 2.91861 R12 2.06848 -0.00007 0.00005 0.00013 0.00017 2.06865 R13 2.06572 0.00171 -0.00049 0.00227 0.00178 2.06750 R14 2.93669 -0.00076 -0.00087 0.00052 -0.00093 2.93576 R15 2.06907 -0.00027 0.00010 -0.00038 -0.00028 2.06879 R16 2.06445 0.00189 -0.00059 0.00253 0.00194 2.06638 R17 2.93294 0.00452 -0.00189 0.02186 0.01741 2.95036 R18 2.68606 -0.00232 -0.00277 -0.00201 -0.00504 2.68102 R19 2.08984 -0.00723 0.00507 -0.00394 0.00112 2.09096 R20 2.64664 0.00369 -0.00548 0.00546 -0.00114 2.64550 R21 2.10127 -0.00795 0.00614 -0.00499 0.00116 2.10243 R22 2.56013 0.01526 -0.01246 0.02469 0.01417 2.57430 R23 3.18989 -0.05321 -0.03472 -0.25893 -0.29111 2.89878 R24 2.07143 -0.00113 0.00501 -0.00183 0.00318 2.07462 R25 2.08637 -0.00750 0.00496 -0.00662 -0.00166 2.08470 A1 1.99499 0.00050 -0.00044 0.00263 0.00199 1.99698 A2 2.16615 -0.00052 0.00020 -0.00271 -0.00241 2.16374 A3 2.12196 0.00001 0.00023 0.00007 0.00041 2.12237 A4 2.00282 -0.00040 0.00027 -0.00121 -0.00130 2.00152 A5 2.15834 -0.00016 -0.00059 -0.00097 -0.00139 2.15695 A6 2.12195 0.00055 0.00031 0.00214 0.00262 2.12457 A7 1.97652 -0.00012 0.00109 -0.00067 0.00057 1.97709 A8 1.87907 0.00055 -0.00048 0.00219 0.00207 1.88114 A9 1.85861 0.00042 -0.00344 -0.00100 -0.00496 1.85365 A10 1.92933 -0.00029 -0.00112 -0.00273 -0.00421 1.92512 A11 1.91429 0.00008 -0.00017 0.00231 0.00248 1.91677 A12 1.90352 -0.00064 0.00422 -0.00003 0.00423 1.90775 A13 1.97859 0.00033 0.00132 -0.00115 0.00031 1.97890 A14 1.88523 -0.00023 0.00010 -0.00171 -0.00138 1.88386 A15 1.84298 0.00008 -0.00524 -0.00435 -0.00997 1.83301 A16 1.92878 -0.00019 -0.00120 0.00047 -0.00109 1.92769 A17 1.92714 -0.00066 0.00118 -0.00325 -0.00202 1.92512 A18 1.89761 0.00072 0.00386 0.01041 0.01456 1.91217 A19 1.90135 0.00035 -0.00037 0.00024 -0.00007 1.90128 A20 1.90405 -0.00041 -0.00063 -0.00138 -0.00203 1.90202 A21 1.91216 0.00014 0.00016 0.00019 0.00026 1.91242 A22 1.86490 -0.00016 -0.00007 -0.00138 -0.00146 1.86344 A23 1.94354 -0.00061 0.00071 -0.00300 -0.00208 1.94145 A24 1.93677 0.00068 0.00016 0.00524 0.00525 1.94202 A25 1.91460 0.00032 0.00051 0.00073 0.00116 1.91576 A26 1.90727 -0.00037 0.00011 -0.00209 -0.00200 1.90527 A27 1.89346 0.00025 -0.00176 0.00250 0.00081 1.89427 A28 1.93765 -0.00027 0.00003 -0.00075 -0.00042 1.93722 A29 1.94083 -0.00002 0.00055 0.00039 0.00068 1.94151 A30 1.86887 0.00008 0.00051 -0.00079 -0.00029 1.86858 A31 1.93966 -0.00197 0.00291 -0.00854 -0.00591 1.93376 A32 2.03114 0.00196 0.01120 0.01008 0.02263 2.05377 A33 1.91253 -0.00031 -0.00657 -0.00827 -0.01560 1.89693 A34 1.82471 -0.00152 -0.01375 -0.02455 -0.03961 1.78510 A35 1.90488 0.00322 0.00752 0.03640 0.04511 1.95000 A36 1.84487 -0.00115 -0.00173 -0.00232 -0.00334 1.84152 A37 1.89050 0.00052 -0.00201 0.00110 -0.00021 1.89029 A38 1.99201 -0.00292 0.00706 -0.00167 0.00564 1.99765 A39 1.90631 -0.00118 -0.00738 -0.00975 -0.01763 1.88868 A40 1.89606 0.00034 -0.00560 -0.01602 -0.02326 1.87280 A41 1.88080 0.00136 0.00474 0.02668 0.03166 1.91246 A42 1.89519 0.00211 0.00304 0.00160 0.00581 1.90100 A43 2.02447 -0.01847 0.00899 -0.05883 -0.04753 1.97694 A44 1.83376 -0.00096 0.00975 0.01735 0.02843 1.86219 A45 1.76338 0.01962 -0.00859 0.06469 0.04844 1.81182 A46 2.01557 0.00085 0.01225 -0.02167 -0.01959 1.99598 A47 1.83293 0.00748 -0.01274 0.06598 0.04008 1.87301 A48 1.76581 -0.00256 0.06075 0.11927 0.17943 1.94524 A49 2.08575 -0.02315 -0.04541 -0.14717 -0.19855 1.88720 A50 1.99627 -0.00103 0.01323 -0.07545 -0.05339 1.94288 D1 -0.00224 0.00021 -0.00025 0.00399 0.00381 0.00157 D2 3.12617 -0.00025 -0.00152 0.00007 -0.00139 3.12478 D3 -3.13000 0.00057 0.00112 0.00384 0.00501 -3.12498 D4 -0.00159 0.00010 -0.00015 -0.00009 -0.00018 -0.00177 D5 3.13541 0.00045 0.00102 -0.00048 0.00063 3.13603 D6 -1.00432 0.00026 0.00044 -0.00189 -0.00156 -1.00588 D7 1.02347 0.00102 0.00232 0.00713 0.00958 1.03305 D8 -0.01963 0.00010 -0.00031 -0.00036 -0.00057 -0.02021 D9 2.12383 -0.00009 -0.00088 -0.00176 -0.00276 2.12107 D10 -2.13157 0.00067 0.00099 0.00725 0.00838 -2.12319 D11 -3.13599 -0.00069 -0.00106 -0.00673 -0.00787 3.13933 D12 1.00883 -0.00064 -0.00002 -0.00439 -0.00437 1.00446 D13 -1.03069 -0.00038 -0.00294 -0.00493 -0.00778 -1.03847 D14 0.01848 -0.00023 0.00018 -0.00287 -0.00274 0.01574 D15 -2.11988 -0.00018 0.00122 -0.00054 0.00075 -2.11913 D16 2.12379 0.00008 -0.00170 -0.00107 -0.00266 2.12113 D17 -0.95717 0.00026 -0.00020 0.00147 0.00106 -0.95611 D18 1.17084 -0.00011 0.00024 -0.00033 0.00000 1.17084 D19 -3.08037 -0.00008 -0.00008 -0.00102 -0.00099 -3.08136 D20 -3.12436 0.00022 -0.00051 0.00258 0.00166 -3.12270 D21 -0.99634 -0.00015 -0.00008 0.00078 0.00059 -0.99575 D22 1.03563 -0.00011 -0.00039 0.00010 -0.00040 1.03524 D23 1.05283 0.00071 -0.00230 0.00144 -0.00148 1.05135 D24 -3.10234 0.00034 -0.00187 -0.00036 -0.00255 -3.10489 D25 -1.07036 0.00038 -0.00218 -0.00105 -0.00354 -1.07391 D26 0.96284 -0.00008 0.00126 -0.00476 -0.00320 0.95965 D27 3.07719 -0.00119 -0.00259 -0.02554 -0.02933 3.04786 D28 -1.08117 -0.00135 0.00096 -0.03185 -0.03106 -1.11224 D29 3.10768 0.00008 0.00032 -0.00484 -0.00412 3.10356 D30 -1.06116 -0.00103 -0.00353 -0.02561 -0.03025 -1.09141 D31 1.06366 -0.00118 0.00003 -0.03193 -0.03199 1.03168 D32 -1.06032 -0.00063 0.00145 -0.00678 -0.00509 -1.06540 D33 1.05403 -0.00173 -0.00240 -0.02755 -0.03122 1.02281 D34 -3.10433 -0.00189 0.00116 -0.03387 -0.03296 -3.13729 D35 -1.17764 0.00006 -0.00091 0.00223 0.00128 -1.17636 D36 3.07569 0.00029 -0.00027 0.00450 0.00419 3.07988 D37 0.95234 -0.00038 -0.00017 -0.00120 -0.00117 0.95117 D38 0.99593 0.00020 0.00004 -0.00007 0.00002 0.99595 D39 -1.03392 0.00042 0.00068 0.00221 0.00293 -1.03099 D40 3.12591 -0.00024 0.00078 -0.00349 -0.00242 3.12349 D41 3.11368 -0.00028 0.00320 0.00292 0.00629 3.11997 D42 1.08383 -0.00005 0.00384 0.00519 0.00920 1.09303 D43 -1.03952 -0.00072 0.00394 -0.00051 0.00385 -1.03568 D44 -0.98545 -0.00050 -0.00405 -0.01089 -0.01528 -1.00072 D45 -3.07096 0.00166 0.00378 0.02120 0.02592 -3.04504 D46 1.12126 0.00205 0.00301 0.02366 0.02694 1.14820 D47 -3.13053 -0.00057 -0.00305 -0.00492 -0.00836 -3.13889 D48 1.06714 0.00159 0.00479 0.02717 0.03284 1.09998 D49 -1.02382 0.00198 0.00402 0.02963 0.03386 -0.98996 D50 1.03390 -0.00039 -0.00469 -0.01017 -0.01517 1.01873 D51 -1.05162 0.00177 0.00315 0.02193 0.02603 -1.02559 D52 3.14061 0.00216 0.00238 0.02439 0.02705 -3.11553 D53 0.00599 -0.00050 0.00049 -0.00170 -0.00127 0.00472 D54 -2.10377 -0.00008 -0.00001 0.00091 0.00074 -2.10302 D55 2.10054 0.00001 -0.00103 0.00214 0.00094 2.10147 D56 2.11052 -0.00036 0.00059 -0.00321 -0.00252 2.10800 D57 0.00077 0.00006 0.00009 -0.00059 -0.00051 0.00025 D58 -2.07812 0.00014 -0.00093 0.00064 -0.00032 -2.07843 D59 -2.09757 -0.00051 0.00107 -0.00345 -0.00227 -2.09985 D60 2.07585 -0.00009 0.00057 -0.00083 -0.00026 2.07559 D61 -0.00303 0.00000 -0.00045 0.00040 -0.00007 -0.00310 D62 0.01457 0.00093 0.00185 0.01276 0.01465 0.02922 D63 -2.15808 0.00398 -0.00199 0.02425 0.02235 -2.13574 D64 2.07492 0.00055 -0.00533 0.01637 0.01106 2.08597 D65 2.21939 0.00113 0.00842 0.00353 0.01301 2.23240 D66 0.04674 0.00418 0.00459 0.01503 0.02071 0.06744 D67 -2.00345 0.00075 0.00125 0.00714 0.00942 -1.99403 D68 -2.09665 0.00046 0.00343 0.00451 0.00791 -2.08873 D69 2.01389 0.00351 -0.00040 0.01601 0.01561 2.02950 D70 -0.03629 0.00008 -0.00374 0.00813 0.00432 -0.03198 D71 1.83613 -0.00081 -0.02588 -0.03994 -0.06397 1.77216 D72 -0.31043 0.00164 -0.02700 -0.01670 -0.04023 -0.35066 D73 -2.32004 -0.00083 -0.02839 -0.04589 -0.07219 -2.39223 D74 -1.94682 0.00062 0.01535 0.02740 0.04282 -1.90400 D75 0.16444 -0.00040 0.01361 0.01609 0.02953 0.19397 D76 2.20543 0.00256 0.01796 0.03991 0.05743 2.26287 D77 0.39262 0.00317 0.03393 0.04487 0.07890 0.47153 D78 -1.49511 -0.00526 -0.03328 -0.12286 -0.15660 -1.65170 D79 2.57216 -0.01047 -0.04916 -0.06185 -0.10491 2.46725 D80 -0.33044 -0.00304 -0.02772 -0.04180 -0.06846 -0.39890 D81 1.74711 0.00358 -0.00079 -0.00374 0.01073 1.75784 D82 -2.32777 -0.01536 0.06009 -0.10031 -0.05670 -2.38447 Item Value Threshold Converged? Maximum Force 0.053214 0.000450 NO RMS Force 0.005737 0.000300 NO Maximum Displacement 0.323936 0.001800 NO RMS Displacement 0.048137 0.001200 NO Predicted change in Energy=-1.709649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308568 0.532759 0.224587 2 6 0 0.596769 -0.618005 0.850714 3 6 0 -0.015741 -1.851310 0.220556 4 6 0 -0.577985 0.377689 -0.994134 5 1 0 0.680310 1.504533 0.538472 6 1 0 1.231969 -0.681095 1.730791 7 1 0 0.235500 -2.775959 0.747475 8 1 0 -0.806762 1.326707 -1.488263 9 6 0 0.131160 -0.592417 -1.982154 10 1 0 1.035246 -0.109586 -2.366649 11 1 0 -0.523454 -0.766454 -2.841335 12 6 0 0.469798 -1.921880 -1.253234 13 1 0 1.547526 -2.113666 -1.267760 14 1 0 -0.014284 -2.774018 -1.738239 15 6 0 -1.873160 -0.277497 -0.466293 16 6 0 -1.559388 -1.631506 0.244865 17 8 0 -2.854755 -0.656833 -1.417810 18 8 0 -2.296782 -2.625860 -0.408850 19 6 0 -2.852877 -1.991607 -1.690074 20 1 0 -2.258094 -2.273734 -2.568646 21 1 0 -3.904641 -2.305762 -1.800056 22 1 0 -2.379130 0.434371 0.213086 23 1 0 -1.886512 -1.579299 1.306962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341400 0.000000 3 C 2.406030 1.514367 0.000000 4 C 1.515026 2.403106 2.600005 0.000000 5 H 1.086766 2.147007 3.441982 2.280781 0.000000 6 H 2.143540 1.087197 2.281884 3.438339 2.550082 7 H 3.350577 2.190420 1.093500 3.693300 4.308613 8 H 2.192754 3.350017 3.693990 1.094137 2.520052 9 C 2.483385 2.870991 2.541323 1.555692 3.324503 10 H 2.766798 3.286666 3.291170 2.173418 3.342317 11 H 3.432214 3.861109 3.287835 2.173520 4.246118 12 C 2.869705 2.478469 1.553315 2.540276 3.872316 13 H 3.281110 2.762041 2.174331 3.286263 4.135928 14 H 3.858976 3.424100 2.165242 3.287053 4.896108 15 C 2.427708 2.819752 2.529556 1.544463 3.271910 16 C 2.858970 2.458302 1.559407 2.556391 3.864866 17 O 3.757554 4.130463 3.488699 2.536419 4.582055 18 O 4.143183 3.740403 2.489825 3.509719 5.178864 19 C 4.475833 4.499160 3.423380 3.357533 5.447276 20 H 4.718719 4.752231 3.603642 3.511680 5.706461 21 H 5.468776 5.489790 4.406012 4.349375 6.403814 22 H 2.689523 3.220255 3.287857 2.169036 3.257498 23 H 3.232754 2.701653 2.180379 3.291973 4.085238 6 7 8 9 10 6 H 0.000000 7 H 2.519587 0.000000 8 H 4.306971 4.787140 0.000000 9 C 3.873708 3.497088 2.192410 0.000000 10 H 4.141779 4.176949 2.495494 1.094683 0.000000 11 H 4.898279 4.182545 2.508464 1.094075 1.756800 12 C 3.320371 2.187964 3.498309 1.553536 2.200871 13 H 3.338135 2.494236 4.174621 2.197874 2.342291 14 H 4.238827 2.498234 4.184072 2.200008 2.931827 15 C 3.825166 3.487405 2.180619 2.532649 3.478271 16 C 3.301959 2.187239 3.510156 2.982830 3.983512 17 O 5.159031 4.327683 2.851959 3.039461 4.041272 18 O 4.562046 2.787843 4.359825 3.536252 4.611617 19 C 5.486869 4.011848 3.903654 3.308704 4.372328 20 H 5.762135 4.179342 4.029487 2.979821 3.945938 21 H 6.441366 4.883828 4.784234 4.388212 5.435687 22 H 4.072804 4.174696 2.482577 3.489259 4.313801 23 H 3.272816 2.499591 4.174207 3.982866 4.918550 11 12 13 14 15 11 H 0.000000 12 C 2.200823 0.000000 13 H 2.929177 1.094756 0.000000 14 H 2.346569 1.093483 1.759735 0.000000 15 C 2.775178 2.968624 3.964210 3.362423 0.000000 16 C 3.368398 2.538940 3.489043 2.761410 1.561261 17 O 2.733753 3.560911 4.639500 3.557165 1.418735 18 O 3.538229 2.977001 3.972250 2.645567 2.386956 19 C 2.872736 3.351993 4.422306 2.944842 2.322855 20 H 2.314137 3.048853 4.025005 2.444288 2.924555 21 H 3.858258 4.425166 5.481456 3.918924 3.165390 22 H 3.770278 3.977236 4.909585 4.437784 1.106489 23 H 4.441509 3.496307 4.325200 3.769064 2.199840 16 17 18 19 20 16 C 0.000000 17 O 2.322166 0.000000 18 O 1.399941 2.281754 0.000000 19 C 2.355160 1.362260 1.533966 0.000000 20 H 2.969257 2.072389 2.188654 1.097839 0.000000 21 H 3.183793 1.991818 2.150146 1.103176 1.817381 22 H 2.222799 2.019101 3.123876 3.119587 3.884136 23 H 1.112558 3.035263 2.051249 3.175859 3.954826 21 22 23 21 H 0.000000 22 H 3.726694 0.000000 23 H 3.775467 2.343950 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 1.992900 -0.695511 -0.694273 2 6 0 2.002890 0.645792 -0.706879 3 6 0 0.809198 1.293319 -0.036719 4 6 0 0.785764 -1.306467 -0.012468 5 1 0 2.780528 -1.312692 -1.118289 6 1 0 2.804204 1.237160 -1.142970 7 1 0 0.841721 2.386126 -0.058139 8 1 0 0.792121 -2.400578 -0.016744 9 6 0 0.736483 -0.768931 1.446574 10 1 0 1.590648 -1.169543 2.001771 11 1 0 -0.164808 -1.150030 1.935898 12 6 0 0.754697 0.784408 1.429850 13 1 0 1.619710 1.172439 1.977275 14 1 0 -0.138488 1.196223 1.907692 15 6 0 -0.431179 -0.774590 -0.800835 16 6 0 -0.449400 0.786559 -0.805404 17 8 0 -1.723960 -1.089973 -0.308839 18 8 0 -1.669341 1.190367 -0.249963 19 6 0 -2.309214 -0.060810 0.364995 20 1 0 -2.165406 -0.091929 1.452930 21 1 0 -3.380535 -0.063106 0.101818 22 1 0 -0.396430 -1.186816 -1.827080 23 1 0 -0.389705 1.156984 -1.852785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9957119 1.1702103 1.0769188 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9646024806 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= 189 RedAO= T EigKep= 7.64D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.015110 -0.002940 -0.007666 Ang= 1.97 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=164758057. 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) = -500.575276077 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 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 0.001131568 -0.001000590 0.000270503 2 6 0.000609524 0.000876286 -0.000575735 3 6 -0.000859365 0.001361954 -0.000002230 4 6 0.001046422 -0.003047435 -0.002670649 5 1 -0.000016503 -0.000029632 0.000180591 6 1 -0.000143690 0.000123754 0.000030379 7 1 0.000462101 0.000332645 0.000923042 8 1 0.000065150 0.000518893 0.001038067 9 6 -0.000608608 0.000302751 0.000932701 10 1 0.000048078 -0.000221997 0.000094436 11 1 -0.000393089 -0.000057615 -0.001144417 12 6 -0.001028398 -0.000253004 -0.000017913 13 1 -0.000180865 0.000034892 0.000041572 14 1 -0.000325772 -0.000898700 -0.000891306 15 6 -0.008482104 -0.002198489 0.011848900 16 6 0.009868284 0.009157514 0.017239029 17 8 -0.003480793 0.029955566 -0.015173782 18 8 -0.016121214 0.003702436 -0.042099690 19 6 0.001394353 -0.022744080 0.041177374 20 1 0.004100952 -0.002910986 0.003295333 21 1 0.007526352 -0.004939445 -0.000311054 22 1 0.003869208 -0.004806098 -0.004851796 23 1 0.001518410 -0.003258621 -0.009333354 ------------------------------------------------------------------- Cartesian Forces: Max 0.042099690 RMS 0.009636353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036564174 RMS 0.004334352 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 3 4 DE= -2.04D-02 DEPred=-1.71D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 1.4270D+00 1.5137D+00 Trust test= 1.20D+00 RLast= 5.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00613 0.01122 0.01199 0.01685 Eigenvalues --- 0.01895 0.01927 0.02761 0.03123 0.03557 Eigenvalues --- 0.04124 0.04441 0.04444 0.04917 0.05008 Eigenvalues --- 0.05153 0.05231 0.05483 0.05887 0.06550 Eigenvalues --- 0.07349 0.07667 0.07782 0.07801 0.07978 Eigenvalues --- 0.08166 0.08356 0.08661 0.09557 0.09819 Eigenvalues --- 0.10320 0.11999 0.12294 0.15989 0.15998 Eigenvalues --- 0.16506 0.17819 0.18803 0.20342 0.23484 Eigenvalues --- 0.24542 0.25112 0.25464 0.27067 0.27543 Eigenvalues --- 0.28290 0.30504 0.33946 0.33966 0.34339 Eigenvalues --- 0.34339 0.34361 0.34361 0.35203 0.35203 Eigenvalues --- 0.36050 0.37204 0.37230 0.37316 0.37635 Eigenvalues --- 0.39197 0.41972 0.51554 RFO step: Lambda=-1.54491411D-02 EMin= 3.67372673D-03 Quartic linear search produced a step of 0.39210. Iteration 1 RMS(Cart)= 0.03065387 RMS(Int)= 0.00846269 Iteration 2 RMS(Cart)= 0.01023131 RMS(Int)= 0.00112118 Iteration 3 RMS(Cart)= 0.00004440 RMS(Int)= 0.00112068 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00112068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53488 -0.00105 -0.00042 -0.00291 -0.00328 2.53160 R2 2.86298 0.00126 0.00213 0.00333 0.00558 2.86856 R3 2.05369 0.00002 -0.00004 0.00010 0.00007 2.05375 R4 2.86174 -0.00044 -0.00001 -0.00254 -0.00262 2.85912 R5 2.05450 -0.00007 0.00003 -0.00036 -0.00034 2.05417 R6 2.06642 0.00027 0.00035 0.00113 0.00148 2.06790 R7 2.93534 0.00007 0.00028 0.00238 0.00264 2.93798 R8 2.94685 -0.00197 0.00147 -0.00523 -0.00381 2.94304 R9 2.06762 -0.00003 -0.00002 -0.00007 -0.00009 2.06753 R10 2.93983 -0.00085 -0.00030 -0.00255 -0.00295 2.93688 R11 2.91861 0.00179 0.00067 0.00828 0.00909 2.92770 R12 2.06865 -0.00009 0.00007 -0.00020 -0.00013 2.06852 R13 2.06750 0.00114 0.00070 0.00331 0.00401 2.07151 R14 2.93576 -0.00118 -0.00037 -0.00243 -0.00298 2.93278 R15 2.06879 -0.00018 -0.00011 -0.00059 -0.00070 2.06809 R16 2.06638 0.00124 0.00076 0.00364 0.00440 2.07078 R17 2.95036 0.00059 0.00683 0.00453 0.01013 2.96049 R18 2.68102 0.00361 -0.00198 0.01550 0.01499 2.69601 R19 2.09096 -0.00784 0.00044 -0.02429 -0.02385 2.06711 R20 2.64550 0.00860 -0.00045 0.03284 0.03029 2.67579 R21 2.10243 -0.00951 0.00045 -0.03087 -0.03042 2.07201 R22 2.57430 0.02030 0.00556 0.07338 0.08089 2.65518 R23 2.89878 -0.03656 -0.11414 -0.19480 -0.30874 2.59004 R24 2.07462 0.00033 0.00125 -0.00378 -0.00253 2.07208 R25 2.08470 -0.00574 -0.00065 -0.01794 -0.01859 2.06611 A1 1.99698 0.00054 0.00078 0.00170 0.00246 1.99944 A2 2.16374 -0.00042 -0.00094 -0.00175 -0.00268 2.16106 A3 2.12237 -0.00012 0.00016 0.00004 0.00021 2.12258 A4 2.00152 -0.00088 -0.00051 -0.00483 -0.00553 1.99599 A5 2.15695 0.00033 -0.00055 0.00248 0.00203 2.15898 A6 2.12457 0.00055 0.00103 0.00240 0.00351 2.12808 A7 1.97709 -0.00030 0.00022 -0.00173 -0.00143 1.97565 A8 1.88114 0.00078 0.00081 0.00333 0.00429 1.88543 A9 1.85365 0.00064 -0.00194 0.00441 0.00222 1.85587 A10 1.92512 -0.00021 -0.00165 -0.00117 -0.00296 1.92216 A11 1.91677 0.00042 0.00097 0.00187 0.00301 1.91978 A12 1.90775 -0.00137 0.00166 -0.00682 -0.00515 1.90261 A13 1.97890 -0.00039 0.00012 -0.00632 -0.00619 1.97270 A14 1.88386 -0.00008 -0.00054 0.00044 -0.00003 1.88383 A15 1.83301 0.00100 -0.00391 0.01167 0.00764 1.84065 A16 1.92769 0.00011 -0.00043 0.00084 0.00034 1.92803 A17 1.92512 -0.00081 -0.00079 -0.00569 -0.00640 1.91872 A18 1.91217 0.00024 0.00571 -0.00032 0.00536 1.91753 A19 1.90128 0.00041 -0.00003 0.00094 0.00097 1.90225 A20 1.90202 -0.00016 -0.00079 0.00173 0.00092 1.90294 A21 1.91242 -0.00010 0.00010 -0.00136 -0.00134 1.91108 A22 1.86344 -0.00009 -0.00057 0.00006 -0.00052 1.86292 A23 1.94145 -0.00059 -0.00082 -0.00348 -0.00422 1.93723 A24 1.94202 0.00055 0.00206 0.00224 0.00426 1.94629 A25 1.91576 0.00005 0.00045 -0.00162 -0.00117 1.91459 A26 1.90527 -0.00044 -0.00078 -0.00247 -0.00330 1.90197 A27 1.89427 0.00061 0.00032 0.00651 0.00687 1.90114 A28 1.93722 0.00004 -0.00017 -0.00096 -0.00101 1.93622 A29 1.94151 -0.00022 0.00027 0.00032 0.00045 1.94196 A30 1.86858 -0.00004 -0.00011 -0.00165 -0.00175 1.86683 A31 1.93376 -0.00321 -0.00232 -0.01894 -0.02117 1.91259 A32 2.05377 -0.00198 0.00887 -0.02758 -0.02019 2.03358 A33 1.89693 0.00109 -0.00612 0.00494 -0.00117 1.89577 A34 1.78510 0.00358 -0.01553 0.03440 0.01927 1.80437 A35 1.95000 0.00141 0.01769 -0.00064 0.01677 1.96677 A36 1.84152 -0.00058 -0.00131 0.01004 0.00964 1.85117 A37 1.89029 0.00238 -0.00008 0.01288 0.01308 1.90337 A38 1.99765 -0.00291 0.00221 -0.01065 -0.00626 1.99140 A39 1.88868 0.00009 -0.00691 0.01180 0.00425 1.89293 A40 1.87280 -0.00143 -0.00912 -0.02153 -0.03277 1.84003 A41 1.91246 0.00029 0.01242 0.01111 0.02363 1.93609 A42 1.90100 0.00166 0.00228 -0.00276 -0.00083 1.90017 A43 1.97694 -0.01614 -0.01864 -0.08412 -0.10052 1.87642 A44 1.86219 0.00083 0.01115 0.01449 0.02482 1.88702 A45 1.81182 0.01432 0.01899 0.09177 0.10982 1.92164 A46 1.99598 -0.00128 -0.00768 -0.03975 -0.05248 1.94350 A47 1.87301 0.00364 0.01572 0.03689 0.05257 1.92558 A48 1.94524 -0.01098 0.07035 -0.08210 -0.01134 1.93390 A49 1.88720 -0.00479 -0.07785 0.04933 -0.03331 1.85388 A50 1.94288 0.00002 -0.02093 -0.04007 -0.05996 1.88293 D1 0.00157 0.00026 0.00149 -0.00193 -0.00045 0.00112 D2 3.12478 0.00016 -0.00054 0.00105 0.00053 3.12531 D3 -3.12498 0.00020 0.00197 -0.00140 0.00052 -3.12447 D4 -0.00177 0.00011 -0.00007 0.00157 0.00149 -0.00028 D5 3.13603 -0.00001 0.00025 0.00200 0.00221 3.13825 D6 -1.00588 -0.00019 -0.00061 -0.00079 -0.00145 -1.00733 D7 1.03305 0.00055 0.00376 0.00487 0.00856 1.04161 D8 -0.02021 0.00005 -0.00022 0.00147 0.00124 -0.01896 D9 2.12107 -0.00013 -0.00108 -0.00132 -0.00242 2.11865 D10 -2.12319 0.00061 0.00329 0.00433 0.00759 -2.11560 D11 3.13933 -0.00031 -0.00308 0.00212 -0.00097 3.13836 D12 1.00446 -0.00041 -0.00171 0.00236 0.00068 1.00514 D13 -1.03847 0.00047 -0.00305 0.00638 0.00341 -1.03506 D14 0.01574 -0.00022 -0.00108 -0.00080 -0.00191 0.01383 D15 -2.11913 -0.00032 0.00029 -0.00056 -0.00026 -2.11939 D16 2.12113 0.00056 -0.00104 0.00346 0.00247 2.12359 D17 -0.95611 -0.00005 0.00042 -0.00138 -0.00105 -0.95716 D18 1.17084 -0.00025 0.00000 -0.00517 -0.00513 1.16571 D19 -3.08136 -0.00020 -0.00039 -0.00488 -0.00522 -3.08659 D20 -3.12270 -0.00006 0.00065 -0.00070 -0.00022 -3.12291 D21 -0.99575 -0.00026 0.00023 -0.00449 -0.00429 -1.00004 D22 1.03524 -0.00022 -0.00016 -0.00419 -0.00439 1.03085 D23 1.05135 0.00042 -0.00058 0.00208 0.00119 1.05254 D24 -3.10489 0.00022 -0.00100 -0.00171 -0.00288 -3.10777 D25 -1.07391 0.00027 -0.00139 -0.00141 -0.00298 -1.07689 D26 0.95965 0.00015 -0.00125 0.00410 0.00321 0.96286 D27 3.04786 -0.00183 -0.01150 -0.02092 -0.03308 3.01478 D28 -1.11224 -0.00157 -0.01218 -0.02288 -0.03520 -1.14743 D29 3.10356 0.00043 -0.00161 0.00581 0.00460 3.10816 D30 -1.09141 -0.00155 -0.01186 -0.01921 -0.03169 -1.12310 D31 1.03168 -0.00129 -0.01254 -0.02117 -0.03381 0.99787 D32 -1.06540 -0.00042 -0.00200 0.00123 -0.00043 -1.06583 D33 1.02281 -0.00240 -0.01224 -0.02379 -0.03672 0.98609 D34 -3.13729 -0.00214 -0.01292 -0.02575 -0.03883 3.10706 D35 -1.17636 0.00048 0.00050 0.00648 0.00698 -1.16938 D36 3.07988 0.00046 0.00164 0.00494 0.00656 3.08644 D37 0.95117 -0.00005 -0.00046 0.00194 0.00156 0.95273 D38 0.99595 0.00000 0.00001 -0.00056 -0.00055 0.99540 D39 -1.03099 -0.00002 0.00115 -0.00211 -0.00097 -1.03196 D40 3.12349 -0.00053 -0.00095 -0.00511 -0.00597 3.11751 D41 3.11997 -0.00078 0.00247 -0.00733 -0.00480 3.11518 D42 1.09303 -0.00080 0.00361 -0.00888 -0.00522 1.08781 D43 -1.03568 -0.00131 0.00151 -0.01188 -0.01022 -1.04590 D44 -1.00072 0.00037 -0.00599 0.00725 0.00140 -0.99932 D45 -3.04504 -0.00049 0.01016 -0.00435 0.00588 -3.03917 D46 1.14820 0.00078 0.01056 -0.00256 0.00786 1.15606 D47 -3.13889 0.00068 -0.00328 0.01087 0.00775 -3.13113 D48 1.09998 -0.00018 0.01288 -0.00072 0.01223 1.11221 D49 -0.98996 0.00109 0.01328 0.00107 0.01421 -0.97575 D50 1.01873 0.00091 -0.00595 0.01372 0.00798 1.02671 D51 -1.02559 0.00005 0.01020 0.00212 0.01246 -1.01313 D52 -3.11553 0.00132 0.01061 0.00391 0.01444 -3.10109 D53 0.00472 -0.00062 -0.00050 -0.00368 -0.00426 0.00047 D54 -2.10302 -0.00013 0.00029 0.00109 0.00128 -2.10174 D55 2.10147 0.00004 0.00037 0.00359 0.00385 2.10533 D56 2.10800 -0.00055 -0.00099 -0.00564 -0.00662 2.10138 D57 0.00025 -0.00006 -0.00020 -0.00087 -0.00109 -0.00083 D58 -2.07843 0.00011 -0.00012 0.00163 0.00149 -2.07694 D59 -2.09985 -0.00070 -0.00089 -0.00639 -0.00727 -2.10712 D60 2.07559 -0.00021 -0.00010 -0.00162 -0.00173 2.07386 D61 -0.00310 -0.00004 -0.00003 0.00088 0.00084 -0.00225 D62 0.02922 0.00021 0.00575 -0.00685 -0.00139 0.02783 D63 -2.13574 0.00318 0.00876 0.01147 0.01825 -2.11749 D64 2.08597 0.00186 0.00434 0.02099 0.02555 2.11152 D65 2.23240 -0.00167 0.00510 -0.02870 -0.02518 2.20722 D66 0.06744 0.00130 0.00812 -0.01038 -0.00553 0.06191 D67 -1.99403 -0.00003 0.00369 -0.00086 0.00176 -1.99227 D68 -2.08873 0.00009 0.00310 0.00049 0.00356 -2.08517 D69 2.02950 0.00306 0.00612 0.01881 0.02320 2.05270 D70 -0.03198 0.00173 0.00169 0.02834 0.03050 -0.00148 D71 1.77216 0.00391 -0.02508 0.06840 0.04263 1.81479 D72 -0.35066 0.00644 -0.01578 0.08259 0.06674 -0.28392 D73 -2.39223 0.00359 -0.02830 0.06490 0.03561 -2.35662 D74 -1.90400 -0.00013 0.01679 -0.01106 0.00515 -1.89885 D75 0.19397 0.00005 0.01158 -0.01669 -0.00484 0.18913 D76 2.26287 0.00050 0.02252 -0.01704 0.00451 2.26737 D77 0.47153 -0.00246 0.03094 -0.07315 -0.04128 0.43024 D78 -1.65170 0.00205 -0.06140 -0.01184 -0.07025 -1.72195 D79 2.46725 0.00015 -0.04113 0.03912 0.00367 2.47092 D80 -0.39890 -0.00046 -0.02684 0.03821 0.01239 -0.38651 D81 1.75784 0.00098 0.00421 0.00276 0.01344 1.77128 D82 -2.38447 -0.00927 -0.02223 -0.06660 -0.08690 -2.47137 Item Value Threshold Converged? Maximum Force 0.036564 0.000450 NO RMS Force 0.004334 0.000300 NO Maximum Displacement 0.192805 0.001800 NO RMS Displacement 0.037009 0.001200 NO Predicted change in Energy=-1.243561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315237 0.524424 0.229120 2 6 0 0.594596 -0.629211 0.850241 3 6 0 -0.032952 -1.849284 0.212501 4 6 0 -0.576581 0.384098 -0.991217 5 1 0 0.697904 1.490675 0.547017 6 1 0 1.230182 -0.702548 1.729024 7 1 0 0.210051 -2.780761 0.732844 8 1 0 -0.791265 1.340784 -1.476697 9 6 0 0.121647 -0.585199 -1.985333 10 1 0 1.033114 -0.111670 -2.363724 11 1 0 -0.533733 -0.744041 -2.849563 12 6 0 0.446861 -1.920623 -1.264599 13 1 0 1.522552 -2.121462 -1.280016 14 1 0 -0.043604 -2.767774 -1.757124 15 6 0 -1.890617 -0.251192 -0.471639 16 6 0 -1.572082 -1.612576 0.235095 17 8 0 -2.858153 -0.609160 -1.457088 18 8 0 -2.317371 -2.587268 -0.471649 19 6 0 -2.808300 -2.004868 -1.611086 20 1 0 -2.207954 -2.289117 -2.483495 21 1 0 -3.815062 -2.407790 -1.750613 22 1 0 -2.385233 0.463424 0.192607 23 1 0 -1.905954 -1.599292 1.279405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339666 0.000000 3 C 2.399167 1.512980 0.000000 4 C 1.517976 2.406120 2.594699 0.000000 5 H 1.086800 2.143952 3.435314 2.283635 0.000000 6 H 2.142964 1.087018 2.282620 3.441642 2.547683 7 H 3.345003 2.188795 1.094283 3.688835 4.303219 8 H 2.191028 3.349049 3.688491 1.094088 2.517044 9 C 2.484459 2.875081 2.540135 1.554131 3.324773 10 H 2.764562 3.284770 3.285230 2.172712 3.339504 11 H 3.436283 3.869736 3.293718 2.174392 4.248252 12 C 2.868236 2.482362 1.554714 2.536515 3.870650 13 H 3.276555 2.761505 2.172851 3.281401 4.131056 14 H 3.861670 3.432070 2.173284 3.287092 4.898294 15 C 2.440990 2.840167 2.544183 1.549273 3.282103 16 C 2.851100 2.457621 1.557389 2.545893 3.857499 17 O 3.768118 4.152787 3.508161 2.531634 4.590347 18 O 4.135738 3.749791 2.496247 3.482717 5.172928 19 C 4.420425 4.419306 3.324490 3.327457 5.400898 20 H 4.651966 4.660834 3.491773 3.469056 5.649322 21 H 5.438436 5.419674 4.297685 4.342704 6.390930 22 H 2.701406 3.241252 3.298824 2.163090 3.269034 23 H 3.247607 2.716245 2.170003 3.294964 4.106624 6 7 8 9 10 6 H 0.000000 7 H 2.520319 0.000000 8 H 4.305590 4.782451 0.000000 9 C 3.878023 3.495253 2.191239 0.000000 10 H 4.139874 4.170158 2.494954 1.094615 0.000000 11 H 4.906789 4.187491 2.509497 1.096197 1.758108 12 C 3.325519 2.187623 3.494956 1.551960 2.196379 13 H 3.339628 2.491774 4.168882 2.195475 2.335217 14 H 4.247460 2.502889 4.185437 2.200687 2.929535 15 C 3.845260 3.501757 2.180161 2.540086 3.485349 16 C 3.303431 2.188242 3.501748 2.975655 3.974119 17 O 5.184063 4.350348 2.841600 3.026355 4.026343 18 O 4.580421 2.806440 4.332287 3.499761 4.575400 19 C 5.400158 3.899546 3.908948 3.277211 4.348232 20 H 5.664212 4.053801 4.024529 2.928915 3.906423 21 H 6.361620 4.744281 4.823917 4.344492 5.399341 22 H 4.097718 4.189521 2.469225 3.482453 4.307047 23 H 3.292666 2.484365 4.181229 3.974677 4.911570 11 12 13 14 15 11 H 0.000000 12 C 2.204092 0.000000 13 H 2.930713 1.094388 0.000000 14 H 2.351413 1.095811 1.760169 0.000000 15 C 2.781826 2.979865 3.975061 3.375962 0.000000 16 C 3.368625 2.533793 3.482999 2.763995 1.566622 17 O 2.712951 3.560913 4.637778 3.559680 1.426666 18 O 3.497617 2.951976 3.951638 2.618215 2.374736 19 C 2.880480 3.274634 4.345052 2.871742 2.283826 20 H 2.307440 2.944408 3.923410 2.332625 2.881217 21 H 3.839645 4.317121 5.365964 3.788606 3.160724 22 H 3.760429 3.978428 4.911317 4.441320 1.093866 23 H 4.434278 3.480079 4.310214 3.748894 2.209923 16 17 18 19 20 16 C 0.000000 17 O 2.350384 0.000000 18 O 1.415969 2.275180 0.000000 19 C 2.256217 1.405063 1.370590 0.000000 20 H 2.872765 2.073289 2.036760 1.096499 0.000000 21 H 3.099413 2.058373 1.977635 1.093336 1.770310 22 H 2.229977 2.023755 3.122909 3.086221 3.843102 23 H 1.096462 3.061934 2.052206 3.055104 3.837510 21 22 23 21 H 0.000000 22 H 3.750251 0.000000 23 H 3.671426 2.380259 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 1.999041 -0.699667 -0.664776 2 6 0 1.997482 0.638344 -0.731313 3 6 0 0.792948 1.293614 -0.091916 4 6 0 0.793134 -1.297891 0.036770 5 1 0 2.795782 -1.324046 -1.060364 6 1 0 2.794203 1.220470 -1.187353 7 1 0 0.812695 2.385942 -0.154247 8 1 0 0.818329 -2.391057 0.073954 9 6 0 0.732711 -0.706526 1.472722 10 1 0 1.592206 -1.070725 2.044394 11 1 0 -0.164566 -1.083557 1.977094 12 6 0 0.733040 0.843486 1.395004 13 1 0 1.592396 1.261603 1.928266 14 1 0 -0.166365 1.264836 1.857969 15 6 0 -0.436018 -0.825322 -0.779387 16 6 0 -0.455618 0.739993 -0.840279 17 8 0 -1.718398 -1.151107 -0.245776 18 8 0 -1.691459 1.123829 -0.265532 19 6 0 -2.249262 0.018862 0.323045 20 1 0 -2.099152 0.038483 1.409044 21 1 0 -3.323918 0.080514 0.131476 22 1 0 -0.394883 -1.285638 -1.770831 23 1 0 -0.422618 1.092039 -1.878164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066704 1.1826907 1.0860813 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.8394522641 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= 189 RedAO= T EigKep= 7.53D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.021029 -0.000228 -0.003261 Ang= 2.44 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=164758057. 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) = -500.582073301 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0090 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 -0.000055570 0.000601478 -0.001310854 2 6 0.000175565 0.000484026 -0.000307035 3 6 -0.001610371 -0.000686486 -0.001378786 4 6 0.000745703 -0.000569022 -0.000768581 5 1 -0.000078905 0.000107636 0.000030266 6 1 -0.000121692 -0.000204414 -0.000033885 7 1 -0.000181633 0.000575361 0.000900291 8 1 0.000194330 0.000427249 0.000679762 9 6 -0.001294326 0.000485643 -0.000543010 10 1 0.000004522 0.000123330 0.000153066 11 1 0.000269729 -0.000145984 0.000507099 12 6 -0.000759049 -0.001177096 -0.000350546 13 1 0.000081769 -0.000126228 0.000037859 14 1 0.000426956 0.000205823 0.000221403 15 6 -0.002643922 -0.004091407 0.004352967 16 6 0.011442263 0.009218932 0.009435001 17 8 0.002959979 0.002722250 -0.002013859 18 8 0.011823256 -0.004951675 0.024581079 19 6 -0.019178984 -0.005681586 -0.024862856 20 1 0.004243917 0.001751185 -0.004710953 21 1 -0.005435115 0.004549248 -0.004731552 22 1 0.000650697 -0.001151722 0.001705526 23 1 -0.001659120 -0.002466539 -0.001592402 ------------------------------------------------------------------- Cartesian Forces: Max 0.024862856 RMS 0.005776474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031194177 RMS 0.003256571 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 5 DE= -6.80D-03 DEPred=-1.24D-02 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 2.4000D+00 1.2602D+00 Trust test= 5.47D-01 RLast= 4.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00617 0.01056 0.01198 0.01682 Eigenvalues --- 0.01894 0.01930 0.02840 0.03126 0.03617 Eigenvalues --- 0.04188 0.04425 0.04476 0.04935 0.04993 Eigenvalues --- 0.05186 0.05266 0.05557 0.06496 0.06687 Eigenvalues --- 0.07289 0.07655 0.07771 0.07793 0.07894 Eigenvalues --- 0.08224 0.08693 0.09557 0.09761 0.10066 Eigenvalues --- 0.10980 0.12052 0.12796 0.15985 0.15998 Eigenvalues --- 0.16267 0.18213 0.18851 0.23347 0.24048 Eigenvalues --- 0.24918 0.25278 0.27065 0.27154 0.27643 Eigenvalues --- 0.28301 0.30510 0.33896 0.33966 0.34338 Eigenvalues --- 0.34339 0.34360 0.34361 0.35090 0.35203 Eigenvalues --- 0.35203 0.37212 0.37230 0.37504 0.37715 Eigenvalues --- 0.38990 0.42601 0.51554 RFO step: Lambda=-3.38528862D-03 EMin= 3.67827181D-03 Quartic linear search produced a step of -0.26859. Iteration 1 RMS(Cart)= 0.02616833 RMS(Int)= 0.00047236 Iteration 2 RMS(Cart)= 0.00044889 RMS(Int)= 0.00027293 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53160 -0.00003 0.00088 -0.00330 -0.00246 2.52914 R2 2.86856 -0.00071 -0.00150 -0.00331 -0.00480 2.86375 R3 2.05375 0.00008 -0.00002 0.00013 0.00011 2.05387 R4 2.85912 -0.00025 0.00070 -0.00091 -0.00024 2.85888 R5 2.05417 -0.00008 0.00009 -0.00027 -0.00018 2.05399 R6 2.06790 -0.00010 -0.00040 0.00024 -0.00016 2.06774 R7 2.93798 0.00025 -0.00071 0.00060 -0.00009 2.93789 R8 2.94304 -0.00208 0.00102 -0.00719 -0.00616 2.93688 R9 2.06753 0.00003 0.00002 0.00000 0.00002 2.06755 R10 2.93688 -0.00067 0.00079 0.00015 0.00091 2.93779 R11 2.92770 0.00059 -0.00244 0.00347 0.00106 2.92877 R12 2.06852 0.00000 0.00003 -0.00013 -0.00010 2.06842 R13 2.07151 -0.00054 -0.00108 0.00084 -0.00023 2.07128 R14 2.93278 0.00051 0.00080 0.00349 0.00428 2.93706 R15 2.06809 0.00010 0.00019 -0.00010 0.00009 2.06818 R16 2.07078 -0.00045 -0.00118 0.00124 0.00006 2.07084 R17 2.96049 -0.00221 -0.00272 0.00090 -0.00171 2.95877 R18 2.69601 0.00590 -0.00403 0.01390 0.00969 2.70570 R19 2.06711 -0.00001 0.00641 -0.01140 -0.00499 2.06212 R20 2.67579 0.00562 -0.00814 0.01902 0.01112 2.68691 R21 2.07201 -0.00104 0.00817 -0.01535 -0.00718 2.06484 R22 2.65518 0.00314 -0.02173 0.02867 0.00667 2.66186 R23 2.59004 0.03119 0.08292 0.02522 0.10830 2.69834 R24 2.07208 0.00562 0.00068 0.00862 0.00930 2.08139 R25 2.06611 0.00393 0.00499 -0.00219 0.00281 2.06891 A1 1.99944 0.00018 -0.00066 -0.00153 -0.00219 1.99725 A2 2.16106 -0.00002 0.00072 0.00056 0.00128 2.16233 A3 2.12258 -0.00016 -0.00006 0.00100 0.00095 2.12353 A4 1.99599 -0.00034 0.00148 -0.00097 0.00048 1.99647 A5 2.15898 0.00040 -0.00055 0.00117 0.00063 2.15961 A6 2.12808 -0.00005 -0.00094 -0.00009 -0.00102 2.12706 A7 1.97565 -0.00016 0.00039 -0.00886 -0.00849 1.96716 A8 1.88543 0.00025 -0.00115 0.00449 0.00338 1.88880 A9 1.85587 0.00030 -0.00060 0.00835 0.00778 1.86365 A10 1.92216 0.00023 0.00080 0.00744 0.00822 1.93038 A11 1.91978 0.00019 -0.00081 -0.00067 -0.00143 1.91834 A12 1.90261 -0.00085 0.00138 -0.01106 -0.00971 1.89290 A13 1.97270 -0.00086 0.00166 -0.01237 -0.01072 1.96198 A14 1.88383 0.00039 0.00001 0.00337 0.00342 1.88725 A15 1.84065 0.00073 -0.00205 0.01480 0.01278 1.85343 A16 1.92803 0.00054 -0.00009 0.00541 0.00531 1.93334 A17 1.91872 0.00014 0.00172 -0.00299 -0.00126 1.91746 A18 1.91753 -0.00096 -0.00144 -0.00802 -0.00948 1.90806 A19 1.90225 0.00000 -0.00026 -0.00150 -0.00174 1.90050 A20 1.90294 0.00013 -0.00025 0.00260 0.00236 1.90530 A21 1.91108 -0.00024 0.00036 -0.00075 -0.00044 1.91065 A22 1.86292 0.00005 0.00014 0.00039 0.00052 1.86344 A23 1.93723 -0.00006 0.00113 -0.00265 -0.00150 1.93573 A24 1.94629 0.00013 -0.00114 0.00195 0.00082 1.94710 A25 1.91459 -0.00020 0.00031 -0.00478 -0.00447 1.91012 A26 1.90197 -0.00007 0.00089 -0.00171 -0.00084 1.90112 A27 1.90114 0.00014 -0.00185 0.00494 0.00310 1.90424 A28 1.93622 0.00015 0.00027 -0.00130 -0.00102 1.93520 A29 1.94196 0.00010 -0.00012 0.00380 0.00367 1.94563 A30 1.86683 -0.00012 0.00047 -0.00080 -0.00033 1.86651 A31 1.91259 -0.00063 0.00569 -0.01284 -0.00725 1.90534 A32 2.03358 -0.00419 0.00542 -0.05050 -0.04441 1.98917 A33 1.89577 0.00128 0.00031 0.00886 0.00914 1.90490 A34 1.80437 0.00487 -0.00518 0.03662 0.03102 1.83539 A35 1.96677 -0.00195 -0.00450 0.00140 -0.00295 1.96382 A36 1.85117 0.00055 -0.00259 0.01755 0.01459 1.86576 A37 1.90337 0.00132 -0.00351 0.00880 0.00526 1.90863 A38 1.99140 -0.00016 0.00168 -0.01239 -0.01126 1.98014 A39 1.89293 0.00120 -0.00114 0.01921 0.01784 1.91076 A40 1.84003 -0.00160 0.00880 -0.02063 -0.01159 1.82844 A41 1.93609 -0.00007 -0.00635 0.02700 0.02026 1.95634 A42 1.90017 -0.00076 0.00022 -0.02158 -0.02091 1.87926 A43 1.87642 0.00637 0.02700 -0.01479 0.01189 1.88830 A44 1.88702 0.00371 -0.00667 0.01696 0.01029 1.89731 A45 1.92164 -0.01265 -0.02950 0.00315 -0.02677 1.89486 A46 1.94350 -0.00027 0.01410 -0.01953 -0.00599 1.93752 A47 1.92558 -0.00221 -0.01412 0.02041 0.00658 1.93216 A48 1.93390 0.00339 0.00305 -0.03719 -0.03468 1.89922 A49 1.85388 0.01200 0.00895 0.04093 0.05114 1.90503 A50 1.88293 0.00056 0.01610 -0.00485 0.01164 1.89457 D1 0.00112 0.00002 0.00012 -0.00266 -0.00254 -0.00142 D2 3.12531 0.00029 -0.00014 0.00415 0.00401 3.12931 D3 -3.12447 -0.00043 -0.00014 -0.00525 -0.00538 -3.12985 D4 -0.00028 -0.00015 -0.00040 0.00156 0.00116 0.00088 D5 3.13825 -0.00066 -0.00059 -0.00046 -0.00106 3.13719 D6 -1.00733 -0.00026 0.00039 0.00070 0.00107 -1.00626 D7 1.04161 -0.00081 -0.00230 0.00057 -0.00169 1.03992 D8 -0.01896 -0.00022 -0.00033 0.00207 0.00172 -0.01724 D9 2.11865 0.00017 0.00065 0.00323 0.00385 2.12250 D10 -2.11560 -0.00038 -0.00204 0.00309 0.00109 -2.11451 D11 3.13836 0.00030 0.00026 0.01050 0.01074 -3.13409 D12 1.00514 -0.00007 -0.00018 0.00366 0.00348 1.00862 D13 -1.03506 0.00064 -0.00092 0.01001 0.00909 -1.02597 D14 0.01383 0.00002 0.00051 0.00381 0.00431 0.01814 D15 -2.11939 -0.00034 0.00007 -0.00302 -0.00295 -2.12234 D16 2.12359 0.00037 -0.00066 0.00332 0.00266 2.12625 D17 -0.95716 0.00001 0.00028 0.00161 0.00187 -0.95529 D18 1.16571 0.00002 0.00138 -0.00406 -0.00268 1.16303 D19 -3.08659 -0.00009 0.00140 -0.00323 -0.00182 -3.08841 D20 -3.12291 -0.00011 0.00006 0.00488 0.00489 -3.11802 D21 -1.00004 -0.00010 0.00115 -0.00079 0.00034 -0.99970 D22 1.03085 -0.00020 0.00118 0.00004 0.00120 1.03205 D23 1.05254 0.00005 -0.00032 0.00809 0.00775 1.06029 D24 -3.10777 0.00006 0.00077 0.00241 0.00319 -3.10458 D25 -1.07689 -0.00004 0.00080 0.00325 0.00406 -1.07283 D26 0.96286 0.00018 -0.00086 -0.00346 -0.00432 0.95854 D27 3.01478 -0.00103 0.00889 -0.03115 -0.02226 2.99252 D28 -1.14743 -0.00124 0.00945 -0.05306 -0.04366 -1.19109 D29 3.10816 0.00029 -0.00124 -0.00940 -0.01064 3.09753 D30 -1.12310 -0.00092 0.00851 -0.03709 -0.02858 -1.15168 D31 0.99787 -0.00113 0.00908 -0.05900 -0.04997 0.94789 D32 -1.06583 0.00016 0.00011 -0.00762 -0.00750 -1.07333 D33 0.98609 -0.00106 0.00986 -0.03532 -0.02545 0.96065 D34 3.10706 -0.00126 0.01043 -0.05722 -0.04684 3.06022 D35 -1.16938 0.00028 -0.00187 0.00774 0.00587 -1.16352 D36 3.08644 0.00015 -0.00176 0.00666 0.00490 3.09134 D37 0.95273 0.00006 -0.00042 0.00308 0.00267 0.95540 D38 0.99540 -0.00018 0.00015 -0.00194 -0.00179 0.99361 D39 -1.03196 -0.00031 0.00026 -0.00301 -0.00275 -1.03472 D40 3.11751 -0.00040 0.00160 -0.00660 -0.00499 3.11252 D41 3.11518 -0.00029 0.00129 -0.00744 -0.00616 3.10902 D42 1.08781 -0.00042 0.00140 -0.00851 -0.00712 1.08069 D43 -1.04590 -0.00051 0.00274 -0.01210 -0.00936 -1.05525 D44 -0.99932 0.00104 -0.00038 0.00564 0.00525 -0.99407 D45 -3.03917 -0.00206 -0.00158 0.00068 -0.00095 -3.04012 D46 1.15606 -0.00095 -0.00211 0.00492 0.00285 1.15891 D47 -3.13113 0.00155 -0.00208 0.01322 0.01113 -3.12001 D48 1.11221 -0.00155 -0.00328 0.00826 0.00493 1.11713 D49 -0.97575 -0.00043 -0.00382 0.01251 0.00873 -0.96702 D50 1.02671 0.00142 -0.00214 0.01365 0.01146 1.03817 D51 -1.01313 -0.00168 -0.00335 0.00869 0.00525 -1.00788 D52 -3.10109 -0.00057 -0.00388 0.01293 0.00906 -3.09204 D53 0.00047 -0.00003 0.00114 -0.00328 -0.00214 -0.00168 D54 -2.10174 0.00009 -0.00034 0.00282 0.00246 -2.09928 D55 2.10533 0.00008 -0.00104 0.00219 0.00114 2.10647 D56 2.10138 -0.00022 0.00178 -0.00732 -0.00554 2.09583 D57 -0.00083 -0.00010 0.00029 -0.00122 -0.00094 -0.00177 D58 -2.07694 -0.00011 -0.00040 -0.00185 -0.00226 -2.07920 D59 -2.10712 -0.00012 0.00195 -0.00730 -0.00534 -2.11246 D60 2.07386 0.00001 0.00046 -0.00120 -0.00074 2.07312 D61 -0.00225 0.00000 -0.00023 -0.00183 -0.00206 -0.00431 D62 0.02783 -0.00079 0.00037 -0.00416 -0.00377 0.02406 D63 -2.11749 -0.00038 -0.00490 0.01795 0.01355 -2.10394 D64 2.11152 0.00148 -0.00686 0.04162 0.03488 2.14641 D65 2.20722 -0.00320 0.00676 -0.04921 -0.04215 2.16507 D66 0.06191 -0.00279 0.00149 -0.02711 -0.02483 0.03708 D67 -1.99227 -0.00093 -0.00047 -0.00343 -0.00349 -1.99576 D68 -2.08517 -0.00067 -0.00096 -0.00735 -0.00835 -2.09352 D69 2.05270 -0.00027 -0.00623 0.01475 0.00897 2.06167 D70 -0.00148 0.00160 -0.00819 0.03843 0.03031 0.02883 D71 1.81479 0.00027 -0.01145 0.02810 0.01710 1.83188 D72 -0.28392 -0.00005 -0.01793 0.04656 0.02975 -0.25417 D73 -2.35662 -0.00034 -0.00956 0.02064 0.01149 -2.34513 D74 -1.89885 0.00114 -0.00138 0.01040 0.00931 -1.88954 D75 0.18913 0.00160 0.00130 0.00033 0.00185 0.19098 D76 2.26737 0.00026 -0.00121 0.00982 0.00894 2.27632 D77 0.43024 -0.00398 0.01109 -0.05680 -0.04477 0.38547 D78 -1.72195 0.00083 0.01887 0.00210 0.02049 -1.70146 D79 2.47092 0.00177 -0.00098 0.00737 0.00539 2.47630 D80 -0.38651 0.00179 -0.00333 0.02865 0.02423 -0.36228 D81 1.77128 -0.00505 -0.00361 -0.01977 -0.02284 1.74844 D82 -2.47137 0.00426 0.02334 -0.02136 0.00140 -2.46996 Item Value Threshold Converged? Maximum Force 0.031194 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 0.171090 0.001800 NO RMS Displacement 0.026298 0.001200 NO Predicted change in Energy=-3.232122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325147 0.530660 0.223412 2 6 0 0.615397 -0.617984 0.845977 3 6 0 -0.023967 -1.842148 0.228429 4 6 0 -0.585123 0.379482 -0.978709 5 1 0 0.709475 1.500025 0.529819 6 1 0 1.262422 -0.685909 1.716695 7 1 0 0.225202 -2.763910 0.762790 8 1 0 -0.804160 1.337692 -1.459243 9 6 0 0.093826 -0.596960 -1.979915 10 1 0 1.000782 -0.127151 -2.373335 11 1 0 -0.574195 -0.758973 -2.833659 12 6 0 0.429329 -1.930775 -1.256043 13 1 0 1.504679 -2.131822 -1.287441 14 1 0 -0.068831 -2.782402 -1.732944 15 6 0 -1.896083 -0.256753 -0.450899 16 6 0 -1.560386 -1.610428 0.260674 17 8 0 -2.832881 -0.596422 -1.479038 18 8 0 -2.295799 -2.590799 -0.460233 19 6 0 -2.808496 -1.994156 -1.651896 20 1 0 -2.161329 -2.276303 -2.497294 21 1 0 -3.816049 -2.378413 -1.841149 22 1 0 -2.395768 0.451296 0.212241 23 1 0 -1.909910 -1.628277 1.295773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338363 0.000000 3 C 2.398358 1.512855 0.000000 4 C 1.515434 2.401180 2.589926 0.000000 5 H 1.086859 2.143541 3.434952 2.281942 0.000000 6 H 2.142060 1.086924 2.281802 3.437104 2.548085 7 H 3.339927 2.182699 1.094200 3.683797 4.297667 8 H 2.181275 3.339737 3.683520 1.094101 2.504757 9 C 2.485897 2.873699 2.537942 1.554614 3.327933 10 H 2.762660 3.279238 3.280320 2.171809 3.340788 11 H 3.437680 3.869719 3.294298 2.176474 4.250160 12 C 2.873726 2.485262 1.554667 2.538368 3.877908 13 H 3.280668 2.762969 2.172218 3.281651 4.138248 14 H 3.867677 3.435652 2.175563 3.291342 4.905613 15 C 2.451239 2.849545 2.545542 1.549836 3.291961 16 C 2.853223 2.462023 1.554129 2.539084 3.860004 17 O 3.760556 4.158939 3.515291 2.501026 4.580270 18 O 4.132823 3.751432 2.489167 3.466669 5.171722 19 C 4.439729 4.456037 3.363380 3.321253 5.417130 20 H 4.632909 4.651633 3.490898 3.441471 5.627218 21 H 5.465768 5.473343 4.353231 4.334590 6.414370 22 H 2.722095 3.257621 3.299331 2.168398 3.292904 23 H 3.287316 2.756843 2.177554 3.310501 4.151402 6 7 8 9 10 6 H 0.000000 7 H 2.510747 0.000000 8 H 4.295614 4.777044 0.000000 9 C 3.877945 3.497908 2.195531 0.000000 10 H 4.136304 4.170048 2.497827 1.094563 0.000000 11 H 4.907567 4.194431 2.517520 1.096073 1.758308 12 C 3.328799 2.193506 3.499379 1.554225 2.197261 13 H 3.342781 2.498008 4.171064 2.196776 2.334905 14 H 4.250591 2.513063 4.194138 2.205359 2.933348 15 C 3.854710 3.501247 2.179749 2.532463 3.479135 16 C 3.308017 2.184254 3.495913 2.963743 3.962032 17 O 5.195403 4.367570 2.803016 2.969257 3.964461 18 O 4.585690 2.807347 4.319264 3.463398 4.538387 19 C 5.443463 3.953044 3.893031 3.237781 4.303113 20 H 5.657661 4.069574 3.997552 2.858950 3.825332 21 H 6.427573 4.822947 4.798622 4.298832 5.343526 22 H 4.115698 4.184512 2.472402 3.478860 4.307708 23 H 3.336003 2.476376 4.196399 3.976016 4.918115 11 12 13 14 15 11 H 0.000000 12 C 2.206592 0.000000 13 H 2.932101 1.094433 0.000000 14 H 2.358226 1.095841 1.760017 0.000000 15 C 2.770768 2.976264 3.972514 3.370666 0.000000 16 C 3.357446 2.522304 3.473202 2.751867 1.565716 17 O 2.638766 3.531605 4.605278 3.533121 1.431794 18 O 3.457261 2.914664 3.916448 2.572137 2.368044 19 C 2.813244 3.262549 4.330734 2.851958 2.300753 20 H 2.221357 2.893372 3.863189 2.284494 2.887330 21 H 3.757298 4.308824 5.355142 3.770485 3.181275 22 H 3.749718 3.976342 4.912742 4.433417 1.091225 23 H 4.426288 3.474954 4.311145 3.727560 2.220841 16 17 18 19 20 16 C 0.000000 17 O 2.382026 0.000000 18 O 1.421853 2.303032 0.000000 19 C 2.315804 1.408593 1.427901 0.000000 20 H 2.900157 2.076013 2.065576 1.101422 0.000000 21 H 3.177339 2.067181 2.064752 1.094822 1.782990 22 H 2.225066 2.036959 3.117139 3.102513 3.851797 23 H 1.092664 3.100995 2.039342 3.103236 3.856230 21 22 23 21 H 0.000000 22 H 3.773708 0.000000 23 H 3.746512 2.394728 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 2.008004 -0.717480 -0.633261 2 6 0 2.031988 0.619770 -0.682286 3 6 0 0.818262 1.289000 -0.075876 4 6 0 0.771097 -1.298662 0.021589 5 1 0 2.803984 -1.352279 -1.013666 6 1 0 2.850812 1.193610 -1.108475 7 1 0 0.862889 2.380561 -0.137314 8 1 0 0.783729 -2.392534 0.040016 9 6 0 0.671320 -0.724068 1.462669 10 1 0 1.507786 -1.107181 2.055643 11 1 0 -0.246304 -1.093603 1.934671 12 6 0 0.698140 0.828827 1.404260 13 1 0 1.547122 1.225800 1.969436 14 1 0 -0.207913 1.262499 1.842284 15 6 0 -0.435169 -0.799981 -0.814015 16 6 0 -0.419599 0.765095 -0.855966 17 8 0 -1.709315 -1.147072 -0.260738 18 8 0 -1.659022 1.155340 -0.278727 19 6 0 -2.267214 0.009570 0.318108 20 1 0 -2.084301 0.035338 1.403930 21 1 0 -3.347805 0.045902 0.145957 22 1 0 -0.389574 -1.245199 -1.809241 23 1 0 -0.394709 1.148512 -1.878847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029146 1.1865774 1.0863174 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9836887868 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= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.005088 0.008022 0.004842 Ang= -1.22 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=164758057. 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) = -500.584309779 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 -0.000200985 0.000857786 -0.001047154 2 6 -0.000107795 -0.000317609 0.000748641 3 6 -0.000804175 -0.000657540 -0.000728690 4 6 0.000764437 0.001328532 0.000189450 5 1 0.000010375 0.000063421 -0.000074336 6 1 0.000022845 -0.000320442 -0.000027440 7 1 -0.000238729 -0.000003625 0.000000239 8 1 -0.000145475 -0.000098433 -0.000349037 9 6 -0.000232083 0.000268714 -0.000204340 10 1 0.000041148 0.000044729 0.000076327 11 1 0.000528099 0.000213312 0.000711396 12 6 0.000540616 -0.000247311 -0.000134087 13 1 0.000123802 0.000002897 -0.000091603 14 1 0.000329043 0.000640263 0.000612269 15 6 0.002275389 -0.002368467 -0.000221880 16 6 0.001266722 0.004834857 -0.002873754 17 8 0.000524207 -0.003310200 0.003290350 18 8 -0.006638610 0.002290512 -0.005096224 19 6 0.006521233 -0.007248932 0.001900249 20 1 -0.000413732 0.001236713 -0.001326937 21 1 -0.002033743 0.002346213 0.002217609 22 1 -0.001203042 0.000137953 0.001467001 23 1 -0.000929549 0.000306656 0.000961951 ------------------------------------------------------------------- Cartesian Forces: Max 0.007248932 RMS 0.001988334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006856516 RMS 0.001036668 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 4 5 6 DE= -2.24D-03 DEPred=-3.23D-03 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.4000D+00 6.2041D-01 Trust test= 6.92D-01 RLast= 2.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00620 0.01017 0.01199 0.01676 Eigenvalues --- 0.01892 0.01943 0.02599 0.03119 0.03508 Eigenvalues --- 0.04005 0.04410 0.04488 0.04936 0.04992 Eigenvalues --- 0.05181 0.05257 0.05566 0.06537 0.07115 Eigenvalues --- 0.07630 0.07752 0.07760 0.07803 0.07947 Eigenvalues --- 0.08243 0.08768 0.09571 0.09715 0.10217 Eigenvalues --- 0.11239 0.12082 0.14081 0.15994 0.16001 Eigenvalues --- 0.16317 0.18822 0.19325 0.23224 0.24152 Eigenvalues --- 0.24841 0.25338 0.27060 0.27603 0.28253 Eigenvalues --- 0.30155 0.30494 0.33966 0.33994 0.34339 Eigenvalues --- 0.34339 0.34361 0.34361 0.35203 0.35203 Eigenvalues --- 0.35523 0.37136 0.37232 0.37258 0.38937 Eigenvalues --- 0.39018 0.42023 0.51591 RFO step: Lambda=-7.89582376D-04 EMin= 3.68214997D-03 Quartic linear search produced a step of -0.18947. Iteration 1 RMS(Cart)= 0.01732853 RMS(Int)= 0.00028530 Iteration 2 RMS(Cart)= 0.00029644 RMS(Int)= 0.00006457 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52914 0.00072 0.00047 0.00170 0.00217 2.53131 R2 2.86375 -0.00083 0.00091 -0.00180 -0.00089 2.86286 R3 2.05387 0.00004 -0.00002 0.00013 0.00011 2.05398 R4 2.85888 0.00026 0.00004 0.00138 0.00143 2.86031 R5 2.05399 0.00001 0.00003 -0.00002 0.00001 2.05400 R6 2.06774 -0.00005 0.00003 -0.00017 -0.00014 2.06760 R7 2.93789 -0.00018 0.00002 -0.00018 -0.00017 2.93772 R8 2.93688 0.00039 0.00117 -0.00283 -0.00169 2.93518 R9 2.06755 0.00010 0.00000 0.00022 0.00021 2.06776 R10 2.93779 -0.00036 -0.00017 -0.00186 -0.00202 2.93578 R11 2.92877 0.00100 -0.00020 0.00319 0.00301 2.93177 R12 2.06842 0.00003 0.00002 0.00003 0.00005 2.06848 R13 2.07128 -0.00091 0.00004 -0.00210 -0.00205 2.06922 R14 2.93706 0.00019 -0.00081 0.00093 0.00013 2.93719 R15 2.06818 0.00012 -0.00002 0.00031 0.00029 2.06847 R16 2.07084 -0.00091 -0.00001 -0.00203 -0.00204 2.06880 R17 2.95877 -0.00410 0.00032 -0.01717 -0.01685 2.94192 R18 2.70570 -0.00129 -0.00184 0.00033 -0.00154 2.70416 R19 2.06212 0.00153 0.00095 0.00208 0.00303 2.06515 R20 2.68691 0.00357 -0.00211 0.00948 0.00742 2.69433 R21 2.06484 0.00120 0.00136 0.00073 0.00209 2.06692 R22 2.66186 -0.00093 -0.00126 0.00173 0.00043 2.66229 R23 2.69834 -0.00686 -0.02052 -0.00531 -0.02580 2.67254 R24 2.08139 0.00046 -0.00176 0.00557 0.00381 2.08520 R25 2.06891 0.00066 -0.00053 0.00340 0.00287 2.07178 A1 1.99725 -0.00050 0.00041 -0.00137 -0.00097 1.99628 A2 2.16233 0.00033 -0.00024 0.00109 0.00085 2.16318 A3 2.12353 0.00017 -0.00018 0.00031 0.00014 2.12366 A4 1.99647 0.00007 -0.00009 0.00027 0.00018 1.99665 A5 2.15961 0.00029 -0.00012 0.00152 0.00140 2.16101 A6 2.12706 -0.00036 0.00019 -0.00180 -0.00161 2.12545 A7 1.96716 0.00002 0.00161 -0.00045 0.00115 1.96831 A8 1.88880 -0.00031 -0.00064 -0.00219 -0.00282 1.88599 A9 1.86365 -0.00035 -0.00147 -0.00407 -0.00553 1.85812 A10 1.93038 0.00005 -0.00156 0.00259 0.00104 1.93142 A11 1.91834 -0.00012 0.00027 -0.00123 -0.00097 1.91738 A12 1.89290 0.00074 0.00184 0.00539 0.00720 1.90010 A13 1.96198 0.00006 0.00203 0.00105 0.00309 1.96507 A14 1.88725 0.00015 -0.00065 -0.00283 -0.00349 1.88376 A15 1.85343 -0.00059 -0.00242 0.00116 -0.00127 1.85216 A16 1.93334 -0.00020 -0.00101 0.00057 -0.00043 1.93291 A17 1.91746 0.00055 0.00024 0.00109 0.00131 1.91878 A18 1.90806 0.00000 0.00180 -0.00113 0.00068 1.90874 A19 1.90050 -0.00021 0.00033 -0.00054 -0.00021 1.90029 A20 1.90530 0.00011 -0.00045 -0.00010 -0.00055 1.90475 A21 1.91065 0.00003 0.00008 -0.00020 -0.00011 1.91054 A22 1.86344 0.00002 -0.00010 0.00047 0.00037 1.86381 A23 1.93573 0.00046 0.00028 0.00030 0.00058 1.93631 A24 1.94710 -0.00042 -0.00015 0.00007 -0.00009 1.94702 A25 1.91012 -0.00027 0.00085 -0.00038 0.00045 1.91057 A26 1.90112 0.00034 0.00016 0.00041 0.00058 1.90170 A27 1.90424 -0.00025 -0.00059 -0.00099 -0.00157 1.90267 A28 1.93520 0.00021 0.00019 -0.00023 -0.00002 1.93517 A29 1.94563 0.00001 -0.00070 0.00131 0.00062 1.94625 A30 1.86651 -0.00003 0.00006 -0.00014 -0.00009 1.86642 A31 1.90534 0.00121 0.00137 0.00447 0.00581 1.91115 A32 1.98917 0.00160 0.00841 0.00056 0.00901 1.99818 A33 1.90490 -0.00036 -0.00173 0.00369 0.00197 1.90687 A34 1.83539 -0.00226 -0.00588 -0.00289 -0.00876 1.82663 A35 1.96382 -0.00033 0.00056 -0.00879 -0.00820 1.95562 A36 1.86576 0.00009 -0.00276 0.00229 -0.00056 1.86520 A37 1.90863 -0.00013 -0.00100 0.00137 0.00037 1.90899 A38 1.98014 0.00119 0.00213 0.00999 0.01207 1.99220 A39 1.91076 0.00011 -0.00338 0.00398 0.00069 1.91145 A40 1.82844 -0.00007 0.00220 -0.00247 -0.00027 1.82817 A41 1.95634 -0.00033 -0.00384 -0.00167 -0.00547 1.95088 A42 1.87926 -0.00078 0.00396 -0.01156 -0.00763 1.87163 A43 1.88830 0.00303 -0.00225 0.01644 0.01418 1.90249 A44 1.89731 0.00097 -0.00195 0.01061 0.00875 1.90606 A45 1.89486 -0.00210 0.00507 -0.01724 -0.01221 1.88266 A46 1.93752 -0.00019 0.00113 -0.00170 -0.00037 1.93714 A47 1.93216 -0.00233 -0.00125 -0.02535 -0.02685 1.90531 A48 1.89922 0.00316 0.00657 0.01988 0.02646 1.92569 A49 1.90503 0.00006 -0.00969 0.00610 -0.00399 1.90104 A50 1.89457 0.00152 -0.00221 0.01921 0.01683 1.91140 D1 -0.00142 0.00000 0.00048 0.00182 0.00232 0.00090 D2 3.12931 0.00011 -0.00076 0.00069 -0.00006 3.12925 D3 -3.12985 -0.00024 0.00102 -0.00030 0.00073 -3.12912 D4 0.00088 -0.00013 -0.00022 -0.00144 -0.00165 -0.00077 D5 3.13719 -0.00025 0.00020 -0.00438 -0.00417 3.13301 D6 -1.00626 -0.00035 -0.00020 -0.00495 -0.00515 -1.01141 D7 1.03992 -0.00058 0.00032 -0.00707 -0.00674 1.03318 D8 -0.01724 -0.00001 -0.00033 -0.00230 -0.00262 -0.01986 D9 2.12250 -0.00011 -0.00073 -0.00287 -0.00360 2.11890 D10 -2.11451 -0.00034 -0.00021 -0.00499 -0.00518 -2.11970 D11 -3.13409 0.00022 -0.00203 0.00171 -0.00032 -3.13440 D12 1.00862 0.00037 -0.00066 0.00027 -0.00039 1.00823 D13 -1.02597 -0.00015 -0.00172 -0.00281 -0.00451 -1.03048 D14 0.01814 0.00011 -0.00082 0.00280 0.00199 0.02013 D15 -2.12234 0.00026 0.00056 0.00136 0.00192 -2.12042 D16 2.12625 -0.00026 -0.00050 -0.00171 -0.00220 2.12405 D17 -0.95529 -0.00036 -0.00035 0.00082 0.00046 -0.95483 D18 1.16303 -0.00006 0.00051 0.00056 0.00107 1.16410 D19 -3.08841 -0.00004 0.00035 0.00007 0.00042 -3.08799 D20 -3.11802 -0.00021 -0.00093 0.00118 0.00026 -3.11776 D21 -0.99970 0.00009 -0.00006 0.00092 0.00087 -0.99884 D22 1.03205 0.00011 -0.00023 0.00043 0.00021 1.03226 D23 1.06029 -0.00056 -0.00147 -0.00230 -0.00378 1.05650 D24 -3.10458 -0.00025 -0.00061 -0.00256 -0.00318 -3.10776 D25 -1.07283 -0.00024 -0.00077 -0.00305 -0.00383 -1.07666 D26 0.95854 0.00002 0.00082 0.00886 0.00965 0.96818 D27 2.99252 0.00056 0.00422 0.01276 0.01699 3.00951 D28 -1.19109 0.00044 0.00827 0.00746 0.01576 -1.17534 D29 3.09753 -0.00024 0.00202 0.00505 0.00704 3.10457 D30 -1.15168 0.00030 0.00541 0.00895 0.01439 -1.13729 D31 0.94789 0.00017 0.00947 0.00365 0.01316 0.96105 D32 -1.07333 0.00020 0.00142 0.01084 0.01224 -1.06110 D33 0.96065 0.00074 0.00482 0.01474 0.01958 0.98023 D34 3.06022 0.00062 0.00888 0.00943 0.01835 3.07857 D35 -1.16352 -0.00001 -0.00111 0.00600 0.00489 -1.15863 D36 3.09134 0.00002 -0.00093 0.00580 0.00487 3.09621 D37 0.95540 0.00044 -0.00051 0.00591 0.00540 0.96079 D38 0.99361 0.00004 0.00034 0.00577 0.00611 0.99972 D39 -1.03472 0.00007 0.00052 0.00557 0.00610 -1.02862 D40 3.11252 0.00049 0.00095 0.00568 0.00662 3.11915 D41 3.10902 0.00060 0.00117 0.00675 0.00792 3.11694 D42 1.08069 0.00063 0.00135 0.00655 0.00790 1.08859 D43 -1.05525 0.00106 0.00177 0.00666 0.00843 -1.04682 D44 -0.99407 -0.00047 -0.00100 0.00893 0.00792 -0.98615 D45 -3.04012 0.00056 0.00018 0.00918 0.00937 -3.03075 D46 1.15891 -0.00033 -0.00054 0.00330 0.00277 1.16168 D47 -3.12001 -0.00050 -0.00211 0.00635 0.00423 -3.11578 D48 1.11713 0.00054 -0.00093 0.00660 0.00567 1.12281 D49 -0.96702 -0.00036 -0.00165 0.00072 -0.00092 -0.96795 D50 1.03817 -0.00061 -0.00217 0.00568 0.00349 1.04166 D51 -1.00788 0.00043 -0.00100 0.00592 0.00494 -1.00294 D52 -3.09204 -0.00047 -0.00172 0.00004 -0.00166 -3.09370 D53 -0.00168 0.00034 0.00041 -0.00284 -0.00244 -0.00412 D54 -2.09928 -0.00003 -0.00047 -0.00297 -0.00343 -2.10271 D55 2.10647 -0.00015 -0.00022 -0.00349 -0.00371 2.10276 D56 2.09583 0.00040 0.00105 -0.00346 -0.00241 2.09343 D57 -0.00177 0.00002 0.00018 -0.00358 -0.00340 -0.00517 D58 -2.07920 -0.00009 0.00043 -0.00411 -0.00368 -2.08288 D59 -2.11246 0.00046 0.00101 -0.00263 -0.00162 -2.11407 D60 2.07312 0.00008 0.00014 -0.00275 -0.00261 2.07051 D61 -0.00431 -0.00003 0.00039 -0.00327 -0.00289 -0.00720 D62 0.02406 0.00005 0.00071 -0.01214 -0.01141 0.01265 D63 -2.10394 -0.00124 -0.00257 -0.02327 -0.02577 -2.12971 D64 2.14641 -0.00012 -0.00661 -0.00726 -0.01389 2.13252 D65 2.16507 0.00128 0.00799 -0.01073 -0.00269 2.16239 D66 0.03708 -0.00001 0.00470 -0.02186 -0.01705 0.02002 D67 -1.99576 0.00112 0.00066 -0.00585 -0.00517 -2.00093 D68 -2.09352 -0.00011 0.00158 -0.01414 -0.01251 -2.10603 D69 2.06167 -0.00141 -0.00170 -0.02527 -0.02688 2.03479 D70 0.02883 -0.00028 -0.00574 -0.00925 -0.01499 0.01384 D71 1.83188 0.00018 -0.00324 0.02454 0.02135 1.85323 D72 -0.25417 -0.00071 -0.00564 0.02064 0.01498 -0.23919 D73 -2.34513 0.00077 -0.00218 0.03112 0.02904 -2.31609 D74 -1.88954 0.00046 -0.00176 0.00919 0.00747 -1.88207 D75 0.19098 0.00090 -0.00035 0.01470 0.01439 0.20537 D76 2.27632 0.00011 -0.00169 0.00591 0.00431 2.28062 D77 0.38547 0.00130 0.00848 -0.01639 -0.00822 0.37725 D78 -1.70146 -0.00113 -0.00388 -0.02891 -0.03278 -1.73424 D79 2.47630 -0.00136 -0.00102 -0.03503 -0.03585 2.44046 D80 -0.36228 -0.00062 -0.00459 0.00264 -0.00176 -0.36404 D81 1.74844 -0.00023 0.00433 0.00211 0.00615 1.75459 D82 -2.46996 0.00345 -0.00027 0.04023 0.03997 -2.42999 Item Value Threshold Converged? Maximum Force 0.006857 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.087506 0.001800 NO RMS Displacement 0.017319 0.001200 NO Predicted change in Energy=-5.041391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325071 0.531264 0.225828 2 6 0 0.610712 -0.620492 0.847243 3 6 0 -0.024639 -1.843207 0.220891 4 6 0 -0.578774 0.383270 -0.980932 5 1 0 0.707493 1.499882 0.537157 6 1 0 1.252843 -0.693237 1.721194 7 1 0 0.220043 -2.767319 0.753111 8 1 0 -0.799873 1.341603 -1.460533 9 6 0 0.111812 -0.585671 -1.979806 10 1 0 1.021989 -0.111919 -2.360944 11 1 0 -0.546741 -0.743448 -2.840276 12 6 0 0.441332 -1.923274 -1.260042 13 1 0 1.517005 -2.124449 -1.284022 14 1 0 -0.052720 -2.771895 -1.744038 15 6 0 -1.889772 -0.262829 -0.460582 16 6 0 -1.559442 -1.606738 0.252449 17 8 0 -2.823999 -0.616594 -1.485164 18 8 0 -2.315326 -2.587763 -0.453999 19 6 0 -2.822120 -2.016399 -1.644295 20 1 0 -2.202608 -2.315286 -2.507110 21 1 0 -3.851302 -2.362922 -1.794843 22 1 0 -2.398816 0.439797 0.203848 23 1 0 -1.908887 -1.612804 1.288876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339511 0.000000 3 C 2.400091 1.513612 0.000000 4 C 1.514961 2.400966 2.590105 0.000000 5 H 1.086919 2.145112 3.436901 2.281643 0.000000 6 H 2.143895 1.086929 2.281513 3.437321 2.551298 7 H 3.342111 2.184113 1.094125 3.683914 4.300377 8 H 2.183108 3.341466 3.683910 1.094214 2.507582 9 C 2.481501 2.870944 2.538323 1.553546 3.322570 10 H 2.755135 3.274181 3.280040 2.170734 3.331036 11 H 3.433066 3.866862 3.294360 2.174324 4.244136 12 C 2.871600 2.483261 1.554575 2.537453 3.875405 13 H 3.279203 2.761439 2.172678 3.282196 4.136155 14 H 3.864449 3.432699 2.173522 3.288485 4.902026 15 C 2.450973 2.844424 2.537858 1.551427 3.293693 16 C 2.850114 2.456833 1.553233 2.538321 3.856312 17 O 3.763204 4.151792 3.500231 2.508986 4.587012 18 O 4.142728 3.758336 2.501417 3.481424 5.179640 19 C 4.460130 4.465496 3.366721 3.351278 5.438854 20 H 4.686252 4.694548 3.522556 3.499752 5.682583 21 H 5.468228 5.470489 4.356218 4.348962 6.414210 22 H 2.725511 3.255062 3.293799 2.172430 3.299096 23 H 3.273785 2.743739 2.178088 3.302354 4.135135 6 7 8 9 10 6 H 0.000000 7 H 2.511111 0.000000 8 H 4.298558 4.777414 0.000000 9 C 3.874393 3.498590 2.194356 0.000000 10 H 4.129779 4.170324 2.498529 1.094591 0.000000 11 H 4.903880 4.194811 2.513007 1.094987 1.757698 12 C 3.325554 2.194120 3.498601 1.554293 2.197761 13 H 3.339083 2.499060 4.172841 2.196935 2.335612 14 H 4.246546 2.512006 4.190403 2.205047 2.934458 15 C 3.849861 3.492397 2.182197 2.533498 3.480302 16 C 3.301612 2.182699 3.493417 2.969618 3.965866 17 O 5.187219 4.347606 2.816420 2.977350 3.976595 18 O 4.588304 2.813796 4.330084 3.496779 4.572080 19 C 5.448174 3.945401 3.924210 3.281388 4.349460 20 H 5.696468 4.086883 4.054112 2.937032 3.908224 21 H 6.418931 4.819902 4.811080 4.347311 5.397819 22 H 4.113481 4.176805 2.477910 3.481837 4.310969 23 H 3.321000 2.480382 4.185413 3.977752 4.915677 11 12 13 14 15 11 H 0.000000 12 C 2.205770 0.000000 13 H 2.930554 1.094586 0.000000 14 H 2.358049 1.094759 1.759215 0.000000 15 C 2.774468 2.971576 3.968604 3.364140 0.000000 16 C 3.366866 2.528027 3.477541 2.759305 1.556799 17 O 2.652984 3.524270 4.599826 3.520274 1.430978 18 O 3.496242 2.947951 3.948463 2.611033 2.363569 19 C 2.868470 3.287316 4.355397 2.872334 2.312025 20 H 2.307286 2.949453 3.920190 2.326541 2.915257 21 H 3.825670 4.348105 5.397827 3.820873 3.168319 22 H 3.754590 3.974107 4.911494 4.428701 1.092829 23 H 4.434087 3.480935 4.314896 3.739976 2.209842 16 17 18 19 20 16 C 0.000000 17 O 2.366176 0.000000 18 O 1.425777 2.282007 0.000000 19 C 2.315128 1.408823 1.414250 0.000000 20 H 2.920765 2.077511 2.074178 1.103438 0.000000 21 H 3.164782 2.049614 2.051253 1.096339 1.796604 22 H 2.212514 2.037032 3.099331 3.102856 3.870177 23 H 1.093769 3.086286 2.037978 3.098448 3.871597 21 22 23 21 H 0.000000 22 H 3.736270 0.000000 23 H 3.720884 2.372864 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 2.011907 -0.688495 -0.661977 2 6 0 2.018968 0.650804 -0.684738 3 6 0 0.804291 1.293366 -0.050156 4 6 0 0.788765 -1.296326 -0.006561 5 1 0 2.810671 -1.306502 -1.063769 6 1 0 2.825615 1.244384 -1.107109 7 1 0 0.834049 2.386372 -0.089659 8 1 0 0.809126 -2.390338 -0.011589 9 6 0 0.705732 -0.754104 1.446920 10 1 0 1.556725 -1.139026 2.017687 11 1 0 -0.198506 -1.145233 1.924799 12 6 0 0.711402 0.799964 1.421112 13 1 0 1.562683 1.196328 1.983549 14 1 0 -0.193361 1.212369 1.879178 15 6 0 -0.432245 -0.786197 -0.816393 16 6 0 -0.430393 0.770500 -0.834183 17 8 0 -1.702445 -1.140470 -0.260714 18 8 0 -1.683351 1.141455 -0.263809 19 6 0 -2.282805 0.002865 0.323022 20 1 0 -2.130138 0.009459 1.415828 21 1 0 -3.356828 0.013438 0.103197 22 1 0 -0.398137 -1.208018 -1.823954 23 1 0 -0.409265 1.164627 -1.854256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099818 1.1792427 1.0824948 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7357386860 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= 189 RedAO= T EigKep= 7.33D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009292 -0.003082 -0.003791 Ang= -1.20 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=164758057. 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) = -500.584809741 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.000242340 0.000003669 -0.000003011 2 6 -0.000045625 0.000411719 0.000284037 3 6 -0.000707772 -0.000912781 -0.000292447 4 6 -0.000046334 0.000780664 0.000041218 5 1 0.000068343 -0.000052412 -0.000013267 6 1 0.000022986 -0.000144055 -0.000044377 7 1 0.000079492 0.000050228 0.000020769 8 1 -0.000093101 -0.000120975 -0.000084097 9 6 -0.000339508 -0.000064729 -0.000165654 10 1 0.000036659 -0.000035790 0.000050975 11 1 -0.000147472 -0.000203228 0.000112866 12 6 0.000093922 0.000039890 0.000157723 13 1 -0.000030125 -0.000054071 0.000016518 14 1 -0.000103649 0.000055752 -0.000043376 15 6 -0.000324346 -0.001547568 -0.000998458 16 6 0.000609497 0.002055699 -0.000918797 17 8 0.001281864 0.002613705 -0.000424205 18 8 -0.000166324 -0.002313840 -0.000162702 19 6 0.001175372 -0.001229550 0.001696000 20 1 -0.000503292 0.000486388 0.000198409 21 1 -0.000065104 0.000178888 -0.000179397 22 1 -0.000504304 0.000300832 0.000396593 23 1 -0.000048839 -0.000298435 0.000354680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613705 RMS 0.000689312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001726487 RMS 0.000331520 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.00D-04 DEPred=-5.04D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.4000D+00 3.6749D-01 Trust test= 9.92D-01 RLast= 1.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.00605 0.00954 0.01199 0.01677 Eigenvalues --- 0.01892 0.01950 0.02563 0.03075 0.03447 Eigenvalues --- 0.04017 0.04409 0.04468 0.04932 0.04983 Eigenvalues --- 0.05205 0.05246 0.05547 0.06540 0.07107 Eigenvalues --- 0.07609 0.07739 0.07755 0.07768 0.08039 Eigenvalues --- 0.08266 0.08850 0.09641 0.09719 0.10027 Eigenvalues --- 0.11101 0.12064 0.13376 0.15980 0.15997 Eigenvalues --- 0.16330 0.18803 0.20997 0.24020 0.24305 Eigenvalues --- 0.25103 0.25348 0.27052 0.28228 0.28523 Eigenvalues --- 0.30469 0.30811 0.33966 0.34019 0.34339 Eigenvalues --- 0.34340 0.34361 0.34364 0.35203 0.35203 Eigenvalues --- 0.35473 0.36703 0.37223 0.37271 0.38169 Eigenvalues --- 0.39723 0.42797 0.51574 RFO step: Lambda=-1.05340933D-04 EMin= 3.69599766D-03 Quartic linear search produced a step of -0.02195. Iteration 1 RMS(Cart)= 0.00491129 RMS(Int)= 0.00003577 Iteration 2 RMS(Cart)= 0.00004527 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53131 0.00012 -0.00005 0.00036 0.00033 2.53163 R2 2.86286 -0.00003 0.00002 -0.00028 -0.00026 2.86260 R3 2.05398 -0.00003 0.00000 -0.00005 -0.00005 2.05393 R4 2.86031 0.00031 -0.00003 0.00101 0.00098 2.86129 R5 2.05400 -0.00001 0.00000 -0.00005 -0.00005 2.05395 R6 2.06760 -0.00001 0.00000 -0.00005 -0.00004 2.06755 R7 2.93772 -0.00018 0.00000 -0.00066 -0.00066 2.93706 R8 2.93518 -0.00074 0.00004 -0.00357 -0.00353 2.93166 R9 2.06776 -0.00005 0.00000 -0.00011 -0.00011 2.06765 R10 2.93578 0.00006 0.00004 -0.00011 -0.00007 2.93571 R11 2.93177 -0.00047 -0.00007 -0.00080 -0.00088 2.93089 R12 2.06848 0.00000 0.00000 -0.00001 -0.00001 2.06847 R13 2.06922 0.00003 0.00005 -0.00020 -0.00015 2.06907 R14 2.93719 0.00004 0.00000 0.00041 0.00040 2.93759 R15 2.06847 -0.00002 -0.00001 -0.00002 -0.00002 2.06844 R16 2.06880 0.00002 0.00004 -0.00018 -0.00014 2.06866 R17 2.94192 0.00009 0.00037 -0.00329 -0.00294 2.93898 R18 2.70416 -0.00173 0.00003 -0.00366 -0.00364 2.70051 R19 2.06515 0.00067 -0.00007 0.00141 0.00134 2.06649 R20 2.69433 0.00063 -0.00016 0.00398 0.00383 2.69816 R21 2.06692 0.00035 -0.00005 0.00012 0.00007 2.06700 R22 2.66229 0.00128 -0.00001 0.00575 0.00574 2.66803 R23 2.67254 -0.00033 0.00057 -0.00339 -0.00281 2.66973 R24 2.08520 -0.00057 -0.00008 -0.00042 -0.00050 2.08470 R25 2.07178 0.00003 -0.00006 0.00023 0.00017 2.07195 A1 1.99628 -0.00002 0.00002 0.00041 0.00043 1.99671 A2 2.16318 -0.00004 -0.00002 -0.00047 -0.00049 2.16270 A3 2.12366 0.00006 0.00000 0.00003 0.00003 2.12369 A4 1.99665 0.00002 0.00000 0.00039 0.00038 1.99703 A5 2.16101 0.00013 -0.00003 0.00100 0.00097 2.16198 A6 2.12545 -0.00016 0.00004 -0.00142 -0.00138 2.12406 A7 1.96831 -0.00005 -0.00003 -0.00051 -0.00053 1.96778 A8 1.88599 0.00014 0.00006 0.00030 0.00036 1.88634 A9 1.85812 0.00001 0.00012 -0.00193 -0.00181 1.85631 A10 1.93142 0.00006 -0.00002 0.00127 0.00125 1.93267 A11 1.91738 0.00010 0.00002 0.00109 0.00111 1.91849 A12 1.90010 -0.00026 -0.00016 -0.00035 -0.00051 1.89959 A13 1.96507 0.00001 -0.00007 0.00221 0.00214 1.96721 A14 1.88376 0.00017 0.00008 0.00141 0.00149 1.88525 A15 1.85216 0.00007 0.00003 0.00153 0.00154 1.85371 A16 1.93291 0.00010 0.00001 0.00037 0.00037 1.93328 A17 1.91878 0.00009 -0.00003 0.00012 0.00009 1.91887 A18 1.90874 -0.00046 -0.00001 -0.00584 -0.00586 1.90288 A19 1.90029 -0.00005 0.00000 0.00054 0.00055 1.90084 A20 1.90475 0.00004 0.00001 -0.00060 -0.00058 1.90417 A21 1.91054 0.00009 0.00000 0.00068 0.00068 1.91121 A22 1.86381 0.00010 -0.00001 0.00151 0.00150 1.86531 A23 1.93631 -0.00009 -0.00001 0.00000 -0.00001 1.93631 A24 1.94702 -0.00009 0.00000 -0.00209 -0.00209 1.94493 A25 1.91057 -0.00001 -0.00001 0.00027 0.00026 1.91083 A26 1.90170 0.00005 -0.00001 0.00057 0.00056 1.90226 A27 1.90267 -0.00005 0.00003 -0.00080 -0.00076 1.90190 A28 1.93517 -0.00002 0.00000 0.00103 0.00103 1.93621 A29 1.94625 0.00000 -0.00001 -0.00126 -0.00127 1.94497 A30 1.86642 0.00002 0.00000 0.00018 0.00019 1.86661 A31 1.91115 0.00009 -0.00013 0.00103 0.00091 1.91206 A32 1.99818 -0.00066 -0.00020 -0.00644 -0.00663 1.99155 A33 1.90687 0.00015 -0.00004 0.00271 0.00266 1.90953 A34 1.82663 0.00048 0.00019 0.00280 0.00297 1.82960 A35 1.95562 -0.00010 0.00018 -0.00084 -0.00067 1.95495 A36 1.86520 0.00003 0.00001 0.00056 0.00060 1.86579 A37 1.90899 0.00011 -0.00001 0.00173 0.00171 1.91070 A38 1.99220 -0.00074 -0.00026 -0.00288 -0.00311 1.98909 A39 1.91145 0.00011 -0.00002 0.00015 0.00012 1.91157 A40 1.82817 0.00067 0.00001 0.00301 0.00300 1.83117 A41 1.95088 -0.00004 0.00012 0.00267 0.00280 1.95368 A42 1.87163 -0.00009 0.00017 -0.00459 -0.00444 1.86719 A43 1.90249 -0.00082 -0.00031 -0.00126 -0.00166 1.90082 A44 1.90606 -0.00158 -0.00019 -0.00433 -0.00456 1.90150 A45 1.88266 0.00129 0.00027 0.00615 0.00640 1.88906 A46 1.93714 -0.00074 0.00001 -0.00564 -0.00564 1.93150 A47 1.90531 -0.00046 0.00059 -0.00674 -0.00614 1.89917 A48 1.92569 0.00009 -0.00058 0.00235 0.00177 1.92746 A49 1.90104 -0.00010 0.00009 0.00327 0.00339 1.90443 A50 1.91140 -0.00007 -0.00037 0.00070 0.00031 1.91171 D1 0.00090 0.00002 -0.00005 0.00007 0.00002 0.00092 D2 3.12925 -0.00001 0.00000 -0.00235 -0.00235 3.12690 D3 -3.12912 0.00004 -0.00002 0.00233 0.00231 -3.12681 D4 -0.00077 0.00000 0.00004 -0.00009 -0.00006 -0.00083 D5 3.13301 -0.00004 0.00009 -0.00088 -0.00079 3.13223 D6 -1.01141 0.00021 0.00011 0.00200 0.00212 -1.00930 D7 1.03318 -0.00020 0.00015 -0.00330 -0.00316 1.03002 D8 -0.01986 -0.00006 0.00006 -0.00308 -0.00303 -0.02288 D9 2.11890 0.00020 0.00008 -0.00020 -0.00012 2.11878 D10 -2.11970 -0.00022 0.00011 -0.00550 -0.00539 -2.12509 D11 -3.13440 0.00001 0.00001 0.00050 0.00050 -3.13390 D12 1.00823 -0.00012 0.00001 -0.00099 -0.00098 1.00725 D13 -1.03048 0.00010 0.00010 0.00026 0.00036 -1.03012 D14 0.02013 0.00004 -0.00004 0.00284 0.00280 0.02293 D15 -2.12042 -0.00009 -0.00004 0.00136 0.00131 -2.11911 D16 2.12405 0.00014 0.00005 0.00261 0.00266 2.12671 D17 -0.95483 0.00009 -0.00001 -0.00036 -0.00037 -0.95520 D18 1.16410 0.00010 -0.00002 0.00143 0.00141 1.16551 D19 -3.08799 0.00012 -0.00001 0.00153 0.00152 -3.08647 D20 -3.11776 0.00003 -0.00001 -0.00075 -0.00076 -3.11852 D21 -0.99884 0.00004 -0.00002 0.00104 0.00102 -0.99782 D22 1.03226 0.00006 0.00000 0.00114 0.00113 1.03339 D23 1.05650 0.00004 0.00008 -0.00266 -0.00259 1.05392 D24 -3.10776 0.00005 0.00007 -0.00087 -0.00080 -3.10856 D25 -1.07666 0.00007 0.00008 -0.00077 -0.00069 -1.07735 D26 0.96818 -0.00009 -0.00021 0.00435 0.00414 0.97232 D27 3.00951 0.00036 -0.00037 0.00753 0.00714 3.01664 D28 -1.17534 -0.00017 -0.00035 -0.00019 -0.00054 -1.17588 D29 3.10457 -0.00009 -0.00015 0.00317 0.00302 3.10759 D30 -1.13729 0.00036 -0.00032 0.00636 0.00603 -1.13127 D31 0.96105 -0.00018 -0.00029 -0.00137 -0.00166 0.95940 D32 -1.06110 -0.00013 -0.00027 0.00519 0.00493 -1.05617 D33 0.98023 0.00033 -0.00043 0.00837 0.00793 0.98815 D34 3.07857 -0.00021 -0.00040 0.00065 0.00025 3.07882 D35 -1.15863 -0.00008 -0.00011 -0.00384 -0.00395 -1.16258 D36 3.09621 -0.00019 -0.00011 -0.00561 -0.00572 3.09049 D37 0.96079 -0.00016 -0.00012 -0.00308 -0.00320 0.95759 D38 0.99972 0.00011 -0.00013 0.00009 -0.00004 0.99968 D39 -1.02862 0.00000 -0.00013 -0.00168 -0.00181 -1.03044 D40 3.11915 0.00003 -0.00015 0.00085 0.00071 3.11986 D41 3.11694 -0.00002 -0.00017 -0.00336 -0.00352 3.11342 D42 1.08859 -0.00013 -0.00017 -0.00513 -0.00529 1.08330 D43 -1.04682 -0.00010 -0.00019 -0.00260 -0.00277 -1.04959 D44 -0.98615 0.00008 -0.00017 0.00665 0.00647 -0.97968 D45 -3.03075 -0.00018 -0.00021 0.00645 0.00627 -3.02449 D46 1.16168 0.00011 -0.00006 0.00803 0.00797 1.16965 D47 -3.11578 -0.00003 -0.00009 0.00299 0.00289 -3.11288 D48 1.12281 -0.00029 -0.00012 0.00279 0.00269 1.12549 D49 -0.96795 0.00000 0.00002 0.00438 0.00439 -0.96355 D50 1.04166 0.00009 -0.00008 0.00622 0.00613 1.04779 D51 -1.00294 -0.00017 -0.00011 0.00602 0.00593 -0.99701 D52 -3.09370 0.00012 0.00004 0.00760 0.00763 -3.08606 D53 -0.00412 0.00012 0.00005 0.00249 0.00255 -0.00157 D54 -2.10271 0.00007 0.00008 0.00096 0.00103 -2.10168 D55 2.10276 0.00005 0.00008 0.00086 0.00095 2.10370 D56 2.09343 0.00006 0.00005 0.00361 0.00367 2.09709 D57 -0.00517 0.00001 0.00007 0.00207 0.00215 -0.00302 D58 -2.08288 0.00000 0.00008 0.00198 0.00206 -2.08082 D59 -2.11407 0.00007 0.00004 0.00414 0.00418 -2.10989 D60 2.07051 0.00002 0.00006 0.00260 0.00266 2.07317 D61 -0.00720 0.00001 0.00006 0.00251 0.00257 -0.00463 D62 0.01265 -0.00006 0.00025 -0.00752 -0.00728 0.00537 D63 -2.12971 0.00037 0.00057 -0.00680 -0.00627 -2.13598 D64 2.13252 0.00012 0.00030 -0.00440 -0.00410 2.12842 D65 2.16239 -0.00051 0.00006 -0.01298 -0.01292 2.14946 D66 0.02002 -0.00008 0.00037 -0.01226 -0.01191 0.00811 D67 -2.00093 -0.00033 0.00011 -0.00985 -0.00975 -2.01068 D68 -2.10603 -0.00025 0.00027 -0.01111 -0.01084 -2.11687 D69 2.03479 0.00018 0.00059 -0.01039 -0.00983 2.02496 D70 0.01384 -0.00007 0.00033 -0.00799 -0.00766 0.00617 D71 1.85323 0.00038 -0.00047 0.01896 0.01845 1.87168 D72 -0.23919 0.00031 -0.00033 0.01942 0.01906 -0.22013 D73 -2.31609 0.00018 -0.00064 0.01874 0.01808 -2.29801 D74 -1.88207 -0.00022 -0.00016 -0.00093 -0.00109 -1.88316 D75 0.20537 -0.00006 -0.00032 0.00159 0.00126 0.20663 D76 2.28062 0.00018 -0.00009 0.00400 0.00387 2.28450 D77 0.37725 0.00004 0.00018 -0.01791 -0.01775 0.35950 D78 -1.73424 -0.00045 0.00072 -0.02133 -0.02059 -1.75484 D79 2.44046 0.00040 0.00079 -0.01423 -0.01349 2.42697 D80 -0.36404 0.00011 0.00004 0.01005 0.01011 -0.35393 D81 1.75459 0.00008 -0.00013 0.00845 0.00831 1.76290 D82 -2.42999 -0.00001 -0.00088 0.01281 0.01193 -2.41805 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.027772 0.001800 NO RMS Displacement 0.004906 0.001200 NO Predicted change in Energy=-5.313158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325609 0.531709 0.228704 2 6 0 0.610074 -0.621352 0.848609 3 6 0 -0.025641 -1.843416 0.220103 4 6 0 -0.577410 0.386860 -0.978882 5 1 0 0.710376 1.499070 0.540953 6 1 0 1.253082 -0.697199 1.721617 7 1 0 0.218179 -2.767919 0.751991 8 1 0 -0.799204 1.345240 -1.457931 9 6 0 0.109767 -0.583007 -1.979155 10 1 0 1.019368 -0.110576 -2.363278 11 1 0 -0.552361 -0.741707 -2.836605 12 6 0 0.439714 -1.921491 -1.260765 13 1 0 1.515055 -2.124212 -1.286009 14 1 0 -0.056177 -2.768559 -1.745438 15 6 0 -1.888114 -0.263018 -0.463907 16 6 0 -1.558073 -1.603844 0.251664 17 8 0 -2.809302 -0.617136 -1.497442 18 8 0 -2.313994 -2.590933 -0.450376 19 6 0 -2.818030 -2.021647 -1.641072 20 1 0 -2.204060 -2.328529 -2.504701 21 1 0 -3.851840 -2.355533 -1.789108 22 1 0 -2.405820 0.437654 0.197049 23 1 0 -1.907919 -1.610884 1.287990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339683 0.000000 3 C 2.400972 1.514131 0.000000 4 C 1.514824 2.401320 2.591553 0.000000 5 H 1.086891 2.144972 3.437568 2.281514 0.000000 6 H 2.144576 1.086901 2.281116 3.437817 2.551881 7 H 3.342591 2.184185 1.094102 3.685311 4.300464 8 H 2.184440 3.342705 3.685339 1.094153 2.509589 9 C 2.482704 2.871938 2.538444 1.553512 3.323661 10 H 2.759022 3.277901 3.281559 2.171104 3.334816 11 H 3.433444 3.866076 3.291604 2.173804 4.245407 12 C 2.872234 2.483715 1.554226 2.538205 3.875524 13 H 3.280709 2.763001 2.172777 3.283020 4.136844 14 H 3.864553 3.432706 2.172596 3.288763 4.901821 15 C 2.451912 2.844652 2.536599 1.550963 3.296491 16 C 2.847696 2.454078 1.551367 2.537488 3.854559 17 O 3.758603 4.146819 3.493207 2.501650 4.584923 18 O 4.144822 3.757231 2.498977 3.487448 5.182439 19 C 4.460735 4.462201 3.360532 3.355559 5.441170 20 H 4.695923 4.698776 3.522130 3.513894 5.693897 21 H 5.464322 5.465676 4.351896 4.347307 6.411004 22 H 2.733232 3.262153 3.296826 2.174506 3.309917 23 H 3.271306 2.740898 2.176563 3.301507 4.133443 6 7 8 9 10 6 H 0.000000 7 H 2.509797 0.000000 8 H 4.300344 4.778797 0.000000 9 C 3.875038 3.499250 2.194547 0.000000 10 H 4.133415 4.172323 2.499251 1.094585 0.000000 11 H 4.902957 4.192527 2.513368 1.094906 1.758606 12 C 3.324915 2.194699 3.499332 1.554506 2.197942 13 H 3.339283 2.499937 4.174021 2.197862 2.336867 14 H 4.245605 2.512454 4.190237 2.204268 2.933155 15 C 3.851252 3.491333 2.181812 2.527825 3.476248 16 C 3.299297 2.181850 3.492233 2.966538 3.963707 17 O 5.183794 4.341827 2.809444 2.958746 3.957903 18 O 4.585609 2.808721 4.336267 3.499078 4.574130 19 C 5.443877 3.937288 3.930029 3.279632 4.347344 20 H 5.698669 4.082444 4.070126 2.945648 3.915330 21 H 6.413696 4.815839 4.808741 4.344226 5.394272 22 H 4.123077 4.179597 2.478687 3.479337 4.311350 23 H 3.318852 2.479177 4.184256 3.975151 4.914437 11 12 13 14 15 11 H 0.000000 12 C 2.204399 0.000000 13 H 2.930849 1.094573 0.000000 14 H 2.354776 1.094687 1.759269 0.000000 15 C 2.764611 2.967204 3.965029 3.357983 0.000000 16 C 3.360378 2.525766 3.475534 2.756931 1.555244 17 O 2.627292 3.509055 4.584326 3.502831 1.429049 18 O 3.495293 2.947506 3.946863 2.608922 2.366589 19 C 2.863704 3.281397 4.348818 2.862971 2.311544 20 H 2.314363 2.950017 3.919026 2.320239 2.920787 21 H 3.819456 4.345685 5.395385 3.818319 3.160854 22 H 3.745565 3.973393 4.912828 4.424238 1.093537 23 H 4.427786 3.479082 4.313436 3.737760 2.210493 16 17 18 19 20 16 C 0.000000 17 O 2.366123 0.000000 18 O 1.427803 2.288569 0.000000 19 C 2.311817 1.411863 1.412761 0.000000 20 H 2.922330 2.075996 2.073931 1.103173 0.000000 21 H 3.160879 2.047921 2.052459 1.096429 1.796658 22 H 2.211192 2.036340 3.098375 3.097865 3.871942 23 H 1.093807 3.091708 2.036494 3.094581 3.871333 21 22 23 21 H 0.000000 22 H 3.719905 0.000000 23 H 3.715086 2.373724 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 2.015865 -0.676573 -0.665689 2 6 0 2.017699 0.663077 -0.674938 3 6 0 0.798824 1.295183 -0.036676 4 6 0 0.793944 -1.296309 -0.019523 5 1 0 2.819176 -1.286899 -1.070073 6 1 0 2.823404 1.264920 -1.087223 7 1 0 0.825008 2.388578 -0.066006 8 1 0 0.816601 -2.390113 -0.035350 9 6 0 0.701523 -0.768279 1.438572 10 1 0 1.549815 -1.156720 2.010962 11 1 0 -0.205657 -1.164582 1.906319 12 6 0 0.703044 0.786195 1.428717 13 1 0 1.550398 1.180115 1.998725 14 1 0 -0.205296 1.190116 1.887090 15 6 0 -0.428811 -0.780836 -0.822420 16 6 0 -0.428999 0.774393 -0.829120 17 8 0 -1.691437 -1.144292 -0.260409 18 8 0 -1.685504 1.144270 -0.260783 19 6 0 -2.282420 0.001068 0.315999 20 1 0 -2.141132 0.003307 1.410085 21 1 0 -3.354189 0.000298 0.084768 22 1 0 -0.400050 -1.195023 -1.834074 23 1 0 -0.406575 1.178666 -1.845228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099015 1.1817015 1.0833353 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9432578166 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= 189 RedAO= T EigKep= 7.29D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004231 0.001041 -0.001194 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=164758057. 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) = -500.584867338 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000011960 -0.000068275 -0.000011592 2 6 0.000122896 0.000283880 -0.000005662 3 6 -0.000116802 -0.000189886 -0.000034758 4 6 0.000048862 0.000196609 0.000360163 5 1 0.000030338 -0.000023743 0.000027466 6 1 -0.000007606 -0.000003451 0.000003037 7 1 0.000017574 0.000022830 -0.000032544 8 1 -0.000016780 -0.000083601 -0.000002031 9 6 0.000118335 -0.000079607 -0.000221012 10 1 0.000032072 -0.000067948 -0.000001914 11 1 -0.000061768 0.000006559 0.000069334 12 6 0.000082986 0.000061683 0.000101265 13 1 -0.000024292 0.000008995 0.000005798 14 1 0.000006773 -0.000044552 -0.000070737 15 6 -0.000488494 -0.000289822 -0.000579670 16 6 0.000104823 0.000197101 -0.000014885 17 8 0.000856416 0.000278922 0.000061728 18 8 -0.000085911 -0.000085841 -0.000287327 19 6 -0.000261631 -0.000197868 -0.000211936 20 1 -0.000416159 0.000185039 0.000211009 21 1 0.000075261 -0.000426439 -0.000093737 22 1 -0.000083102 0.000171687 0.000385910 23 1 0.000078168 0.000147728 0.000342093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856416 RMS 0.000208448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523494 RMS 0.000104985 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.76D-05 DEPred=-5.31D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 2.4000D+00 1.9608D-01 Trust test= 1.08D+00 RLast= 6.54D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00370 0.00546 0.00801 0.01200 0.01678 Eigenvalues --- 0.01894 0.01952 0.02652 0.02998 0.03423 Eigenvalues --- 0.04020 0.04404 0.04498 0.04927 0.05025 Eigenvalues --- 0.05204 0.05224 0.05588 0.06567 0.07203 Eigenvalues --- 0.07595 0.07754 0.07757 0.07768 0.08114 Eigenvalues --- 0.08258 0.08838 0.09616 0.09756 0.10452 Eigenvalues --- 0.11768 0.12064 0.13965 0.15964 0.16005 Eigenvalues --- 0.16417 0.18822 0.21070 0.24144 0.24402 Eigenvalues --- 0.25279 0.25422 0.27099 0.28148 0.29267 Eigenvalues --- 0.30541 0.31207 0.33967 0.34007 0.34339 Eigenvalues --- 0.34340 0.34355 0.34362 0.35202 0.35203 Eigenvalues --- 0.35416 0.35494 0.37228 0.37282 0.37551 Eigenvalues --- 0.39408 0.43387 0.51659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.47510531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10811 -0.10811 Iteration 1 RMS(Cart)= 0.00333721 RMS(Int)= 0.00001360 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53163 -0.00014 0.00004 -0.00028 -0.00025 2.53139 R2 2.86260 0.00000 -0.00003 -0.00018 -0.00021 2.86240 R3 2.05393 0.00000 -0.00001 0.00000 -0.00001 2.05392 R4 2.86129 0.00018 0.00011 0.00071 0.00082 2.86211 R5 2.05395 0.00000 -0.00001 -0.00001 -0.00002 2.05393 R6 2.06755 -0.00003 0.00000 -0.00011 -0.00011 2.06744 R7 2.93706 -0.00001 -0.00007 -0.00010 -0.00017 2.93689 R8 2.93166 0.00006 -0.00038 -0.00011 -0.00049 2.93117 R9 2.06765 -0.00007 -0.00001 -0.00022 -0.00024 2.06741 R10 2.93571 0.00019 -0.00001 0.00075 0.00075 2.93646 R11 2.93089 0.00012 -0.00009 0.00052 0.00043 2.93132 R12 2.06847 0.00000 0.00000 -0.00001 -0.00001 2.06846 R13 2.06907 -0.00002 -0.00002 -0.00013 -0.00015 2.06892 R14 2.93759 -0.00004 0.00004 -0.00003 0.00001 2.93760 R15 2.06844 -0.00003 0.00000 -0.00008 -0.00008 2.06836 R16 2.06866 0.00006 -0.00001 0.00014 0.00013 2.06879 R17 2.93898 -0.00008 -0.00032 -0.00116 -0.00148 2.93750 R18 2.70051 -0.00022 -0.00039 -0.00064 -0.00105 2.69947 R19 2.06649 0.00038 0.00014 0.00118 0.00133 2.06781 R20 2.69816 0.00039 0.00041 0.00193 0.00235 2.70051 R21 2.06700 0.00030 0.00001 0.00073 0.00074 2.06773 R22 2.66803 0.00035 0.00062 0.00185 0.00247 2.67050 R23 2.66973 0.00003 -0.00030 -0.00076 -0.00106 2.66867 R24 2.08470 -0.00045 -0.00005 -0.00100 -0.00106 2.08364 R25 2.07195 0.00007 0.00002 0.00035 0.00037 2.07232 A1 1.99671 0.00002 0.00005 -0.00012 -0.00008 1.99663 A2 2.16270 -0.00006 -0.00005 -0.00029 -0.00034 2.16236 A3 2.12369 0.00004 0.00000 0.00040 0.00040 2.12409 A4 1.99703 -0.00002 0.00004 -0.00023 -0.00019 1.99684 A5 2.16198 0.00001 0.00011 0.00030 0.00041 2.16239 A6 2.12406 0.00000 -0.00015 -0.00006 -0.00021 2.12385 A7 1.96778 0.00001 -0.00006 -0.00034 -0.00039 1.96739 A8 1.88634 -0.00001 0.00004 -0.00045 -0.00041 1.88593 A9 1.85631 -0.00001 -0.00020 -0.00027 -0.00047 1.85584 A10 1.93267 -0.00003 0.00013 -0.00003 0.00011 1.93277 A11 1.91849 0.00002 0.00012 0.00021 0.00033 1.91882 A12 1.89959 0.00002 -0.00006 0.00090 0.00084 1.90043 A13 1.96721 -0.00001 0.00023 0.00028 0.00052 1.96772 A14 1.88525 -0.00002 0.00016 0.00040 0.00056 1.88581 A15 1.85371 0.00008 0.00017 0.00158 0.00174 1.85545 A16 1.93328 0.00001 0.00004 -0.00034 -0.00030 1.93297 A17 1.91887 -0.00003 0.00001 -0.00054 -0.00053 1.91834 A18 1.90288 -0.00003 -0.00063 -0.00136 -0.00199 1.90088 A19 1.90084 0.00005 0.00006 0.00096 0.00102 1.90186 A20 1.90417 -0.00003 -0.00006 -0.00081 -0.00087 1.90330 A21 1.91121 -0.00002 0.00007 -0.00028 -0.00021 1.91100 A22 1.86531 0.00002 0.00016 0.00069 0.00085 1.86616 A23 1.93631 -0.00004 0.00000 -0.00027 -0.00026 1.93604 A24 1.94493 0.00002 -0.00023 -0.00025 -0.00048 1.94445 A25 1.91083 0.00000 0.00003 -0.00014 -0.00011 1.91071 A26 1.90226 0.00002 0.00006 -0.00008 -0.00002 1.90224 A27 1.90190 0.00001 -0.00008 0.00053 0.00045 1.90235 A28 1.93621 0.00000 0.00011 -0.00007 0.00004 1.93625 A29 1.94497 -0.00001 -0.00014 -0.00007 -0.00021 1.94476 A30 1.86661 -0.00001 0.00002 -0.00015 -0.00013 1.86647 A31 1.91206 -0.00007 0.00010 -0.00061 -0.00052 1.91155 A32 1.99155 0.00003 -0.00072 -0.00099 -0.00170 1.98985 A33 1.90953 -0.00001 0.00029 0.00006 0.00035 1.90988 A34 1.82960 0.00003 0.00032 0.00105 0.00136 1.83095 A35 1.95495 -0.00005 -0.00007 -0.00155 -0.00162 1.95333 A36 1.86579 0.00006 0.00006 0.00205 0.00212 1.86791 A37 1.91070 0.00005 0.00018 0.00064 0.00082 1.91152 A38 1.98909 -0.00001 -0.00034 0.00013 -0.00020 1.98890 A39 1.91157 -0.00007 0.00001 -0.00114 -0.00113 1.91044 A40 1.83117 -0.00006 0.00032 -0.00046 -0.00015 1.83102 A41 1.95368 -0.00001 0.00030 -0.00011 0.00020 1.95388 A42 1.86719 0.00011 -0.00048 0.00099 0.00051 1.86769 A43 1.90082 0.00024 -0.00018 0.00190 0.00167 1.90249 A44 1.90150 0.00012 -0.00049 0.00172 0.00120 1.90270 A45 1.88906 -0.00027 0.00069 -0.00015 0.00052 1.88958 A46 1.93150 -0.00011 -0.00061 -0.00259 -0.00320 1.92830 A47 1.89917 0.00052 -0.00066 0.00412 0.00345 1.90262 A48 1.92746 0.00016 0.00019 0.00113 0.00132 1.92878 A49 1.90443 -0.00008 0.00037 -0.00050 -0.00013 1.90431 A50 1.91171 -0.00022 0.00003 -0.00190 -0.00187 1.90984 D1 0.00092 0.00001 0.00000 -0.00094 -0.00094 -0.00002 D2 3.12690 0.00002 -0.00025 -0.00032 -0.00057 3.12633 D3 -3.12681 0.00000 0.00025 0.00001 0.00026 -3.12655 D4 -0.00083 0.00002 -0.00001 0.00064 0.00063 -0.00020 D5 3.13223 0.00000 -0.00009 0.00048 0.00040 3.13262 D6 -1.00930 -0.00001 0.00023 0.00052 0.00075 -1.00855 D7 1.03002 -0.00001 -0.00034 -0.00005 -0.00040 1.02962 D8 -0.02288 0.00001 -0.00033 -0.00045 -0.00078 -0.02366 D9 2.11878 0.00000 -0.00001 -0.00042 -0.00043 2.11835 D10 -2.12509 0.00000 -0.00058 -0.00099 -0.00158 -2.12667 D11 -3.13390 0.00001 0.00005 0.00077 0.00082 -3.13307 D12 1.00725 0.00005 -0.00011 0.00134 0.00124 1.00848 D13 -1.03012 0.00003 0.00004 0.00066 0.00070 -1.02942 D14 0.02293 -0.00001 0.00030 0.00016 0.00046 0.02339 D15 -2.11911 0.00003 0.00014 0.00073 0.00087 -2.11824 D16 2.12671 0.00001 0.00029 0.00005 0.00033 2.12705 D17 -0.95520 -0.00001 -0.00004 -0.00118 -0.00122 -0.95642 D18 1.16551 0.00000 0.00015 -0.00140 -0.00125 1.16426 D19 -3.08647 0.00000 0.00016 -0.00133 -0.00117 -3.08764 D20 -3.11852 0.00001 -0.00008 -0.00044 -0.00052 -3.11904 D21 -0.99782 0.00001 0.00011 -0.00066 -0.00055 -0.99836 D22 1.03339 0.00002 0.00012 -0.00059 -0.00047 1.03292 D23 1.05392 -0.00001 -0.00028 -0.00126 -0.00155 1.05237 D24 -3.10856 0.00000 -0.00009 -0.00149 -0.00157 -3.11013 D25 -1.07735 0.00000 -0.00007 -0.00142 -0.00150 -1.07885 D26 0.97232 0.00000 0.00045 0.00237 0.00282 0.97514 D27 3.01664 -0.00006 0.00077 0.00230 0.00306 3.01971 D28 -1.17588 0.00002 -0.00006 0.00283 0.00277 -1.17311 D29 3.10759 0.00001 0.00033 0.00192 0.00225 3.10984 D30 -1.13127 -0.00004 0.00065 0.00185 0.00249 -1.12878 D31 0.95940 0.00004 -0.00018 0.00238 0.00220 0.96160 D32 -1.05617 0.00000 0.00053 0.00259 0.00312 -1.05305 D33 0.98815 -0.00005 0.00086 0.00252 0.00337 0.99152 D34 3.07882 0.00003 0.00003 0.00305 0.00308 3.08190 D35 -1.16258 0.00005 -0.00043 -0.00052 -0.00095 -1.16353 D36 3.09049 0.00002 -0.00062 -0.00143 -0.00205 3.08843 D37 0.95759 0.00002 -0.00035 -0.00043 -0.00077 0.95682 D38 0.99968 0.00004 0.00000 -0.00012 -0.00012 0.99956 D39 -1.03044 0.00000 -0.00020 -0.00103 -0.00122 -1.03166 D40 3.11986 0.00000 0.00008 -0.00002 0.00006 3.11991 D41 3.11342 -0.00002 -0.00038 -0.00189 -0.00227 3.11115 D42 1.08330 -0.00005 -0.00057 -0.00280 -0.00337 1.07993 D43 -1.04959 -0.00005 -0.00030 -0.00179 -0.00209 -1.05168 D44 -0.97968 0.00004 0.00070 0.00276 0.00346 -0.97622 D45 -3.02449 0.00002 0.00068 0.00248 0.00317 -3.02132 D46 1.16965 -0.00007 0.00086 0.00047 0.00133 1.17098 D47 -3.11288 0.00002 0.00031 0.00176 0.00207 -3.11081 D48 1.12549 0.00000 0.00029 0.00148 0.00178 1.12727 D49 -0.96355 -0.00009 0.00047 -0.00053 -0.00006 -0.96361 D50 1.04779 0.00005 0.00066 0.00339 0.00405 1.05184 D51 -0.99701 0.00003 0.00064 0.00311 0.00376 -0.99326 D52 -3.08606 -0.00006 0.00083 0.00109 0.00192 -3.08414 D53 -0.00157 0.00001 0.00028 0.00102 0.00130 -0.00027 D54 -2.10168 -0.00001 0.00011 0.00126 0.00137 -2.10032 D55 2.10370 0.00001 0.00010 0.00154 0.00164 2.10535 D56 2.09709 0.00003 0.00040 0.00186 0.00225 2.09935 D57 -0.00302 0.00001 0.00023 0.00209 0.00232 -0.00070 D58 -2.08082 0.00003 0.00022 0.00238 0.00260 -2.07822 D59 -2.10989 0.00004 0.00045 0.00238 0.00284 -2.10706 D60 2.07317 0.00003 0.00029 0.00262 0.00291 2.07608 D61 -0.00463 0.00005 0.00028 0.00291 0.00319 -0.00144 D62 0.00537 -0.00006 -0.00079 -0.00385 -0.00464 0.00074 D63 -2.13598 -0.00003 -0.00068 -0.00407 -0.00476 -2.14074 D64 2.12842 -0.00012 -0.00044 -0.00492 -0.00537 2.12305 D65 2.14946 -0.00004 -0.00140 -0.00474 -0.00614 2.14332 D66 0.00811 -0.00001 -0.00129 -0.00497 -0.00626 0.00185 D67 -2.01068 -0.00010 -0.00105 -0.00582 -0.00687 -2.01755 D68 -2.11687 0.00003 -0.00117 -0.00247 -0.00364 -2.12051 D69 2.02496 0.00006 -0.00106 -0.00269 -0.00376 2.02120 D70 0.00617 -0.00003 -0.00083 -0.00354 -0.00437 0.00180 D71 1.87168 0.00004 0.00199 0.00926 0.01125 1.88292 D72 -0.22013 0.00008 0.00206 0.00987 0.01193 -0.20820 D73 -2.29801 0.00009 0.00195 0.01016 0.01212 -2.28589 D74 -1.88316 -0.00006 -0.00012 -0.00201 -0.00213 -1.88530 D75 0.20663 -0.00005 0.00014 -0.00146 -0.00133 0.20530 D76 2.28450 -0.00004 0.00042 -0.00135 -0.00094 2.28356 D77 0.35950 -0.00017 -0.00192 -0.01153 -0.01345 0.34604 D78 -1.75484 -0.00013 -0.00223 -0.01123 -0.01345 -1.76829 D79 2.42697 -0.00012 -0.00146 -0.00991 -0.01137 2.41560 D80 -0.35393 0.00019 0.00109 0.00810 0.00920 -0.34473 D81 1.76290 -0.00002 0.00090 0.00551 0.00640 1.76930 D82 -2.41805 -0.00024 0.00129 0.00354 0.00483 -2.41322 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.018939 0.001800 NO RMS Displacement 0.003334 0.001200 NO Predicted change in Energy=-9.585591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326143 0.531895 0.230849 2 6 0 0.610507 -0.621764 0.849405 3 6 0 -0.025713 -1.843248 0.219240 4 6 0 -0.575909 0.388213 -0.977464 5 1 0 0.711418 1.498674 0.544252 6 1 0 1.253258 -0.699039 1.722464 7 1 0 0.217488 -2.768096 0.750691 8 1 0 -0.797684 1.346683 -1.456055 9 6 0 0.111318 -0.581185 -1.978769 10 1 0 1.020956 -0.109291 -2.363452 11 1 0 -0.552081 -0.739734 -2.835163 12 6 0 0.441267 -1.920055 -1.261085 13 1 0 1.516707 -2.122150 -1.285273 14 1 0 -0.053480 -2.766971 -1.747340 15 6 0 -1.887712 -0.263344 -0.466748 16 6 0 -1.557673 -1.602313 0.250593 17 8 0 -2.802786 -0.618347 -1.504636 18 8 0 -2.315011 -2.591169 -0.449962 19 6 0 -2.821631 -2.024861 -1.640317 20 1 0 -2.214082 -2.337184 -2.505820 21 1 0 -3.857223 -2.356149 -1.783072 22 1 0 -2.408451 0.436433 0.193935 23 1 0 -1.906344 -1.607429 1.287738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339554 0.000000 3 C 2.401091 1.514565 0.000000 4 C 1.514716 2.401060 2.591184 0.000000 5 H 1.086886 2.144659 3.437650 2.281657 0.000000 6 H 2.144681 1.086891 2.281373 3.437671 2.551806 7 H 3.342452 2.184250 1.094043 3.684873 4.300222 8 H 2.184608 3.342594 3.684863 1.094028 2.510323 9 C 2.483447 2.872178 2.538273 1.553907 3.324390 10 H 2.761211 3.279260 3.282137 2.172200 3.337081 11 H 3.433474 3.865432 3.290013 2.173448 4.245862 12 C 2.872486 2.483620 1.554134 2.538344 3.875556 13 H 3.280247 2.762101 2.172650 3.282638 4.135942 14 H 3.865212 3.433056 2.172895 3.289503 4.902264 15 C 2.453610 2.846370 2.536477 1.551188 3.298834 16 C 2.846752 2.453784 1.551107 2.536568 3.853716 17 O 3.758346 4.146335 3.490597 2.500011 4.585777 18 O 4.146411 3.758400 2.499621 3.489907 5.184067 19 C 4.466178 4.466203 3.362751 3.362375 5.447025 20 H 4.708897 4.709406 3.529715 3.528069 5.707477 21 H 5.467836 5.467965 4.353480 4.352878 6.414716 22 H 2.736508 3.265506 3.297730 2.175479 3.314311 23 H 3.267678 2.738286 2.175792 3.299058 4.129567 6 7 8 9 10 6 H 0.000000 7 H 2.509614 0.000000 8 H 4.300503 4.778254 0.000000 9 C 3.875183 3.499115 2.194582 0.000000 10 H 4.134788 4.172852 2.500137 1.094579 0.000000 11 H 4.902332 4.191042 2.513045 1.094827 1.759094 12 C 3.324420 2.194651 3.499227 1.554513 2.197753 13 H 3.337833 2.500073 4.173533 2.197869 2.336630 14 H 4.245403 2.512684 4.190565 2.204174 2.932110 15 C 3.853333 3.491104 2.181531 2.526531 3.475856 16 C 3.299037 2.181821 3.490961 2.966191 3.963795 17 O 5.183839 4.339352 2.807870 2.952658 3.951924 18 O 4.586081 2.808278 4.338339 3.502052 4.577099 19 C 5.447093 3.937710 3.936702 3.286479 4.354056 20 H 5.708271 4.086941 4.084001 2.961216 3.930552 21 H 6.414968 4.815903 4.814425 4.351795 5.402022 22 H 4.127204 4.180256 2.479030 3.479286 4.312641 23 H 3.316210 2.479159 4.181424 3.974193 4.913725 11 12 13 14 15 11 H 0.000000 12 C 2.204001 0.000000 13 H 2.931402 1.094531 0.000000 14 H 2.354071 1.094754 1.759201 0.000000 15 C 2.760480 2.966447 3.964242 3.357451 0.000000 16 C 3.358146 2.526240 3.475763 2.758760 1.554459 17 O 2.617387 3.503947 4.579036 3.497739 1.428496 18 O 3.496415 2.950489 3.949657 2.613163 2.366778 19 C 2.868810 3.286534 4.353930 2.867899 2.313528 20 H 2.328639 2.962135 3.931255 2.329852 2.926627 21 H 3.826704 4.351973 5.402008 3.826031 3.160936 22 H 3.742314 3.973791 4.913377 4.424504 1.094239 23 H 4.425521 3.479298 4.313074 3.740233 2.210233 16 17 18 19 20 16 C 0.000000 17 O 2.366289 0.000000 18 O 1.429047 2.289605 0.000000 19 C 2.313369 1.413169 1.412201 0.000000 20 H 2.927238 2.074450 2.073945 1.102614 0.000000 21 H 3.161011 2.051663 2.052032 1.096623 1.795171 22 H 2.209869 2.037941 3.096726 3.097284 3.875488 23 H 1.094198 3.095036 2.038223 3.096047 3.875349 21 22 23 21 H 0.000000 22 H 3.715645 0.000000 23 H 3.714348 2.371896 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 2.017765 -0.671120 -0.669198 2 6 0 2.017890 0.668432 -0.671335 3 6 0 0.797256 1.295498 -0.030438 4 6 0 0.796788 -1.295683 -0.026159 5 1 0 2.822457 -1.277955 -1.076068 6 1 0 2.822762 1.273848 -1.079971 7 1 0 0.821863 2.388993 -0.054781 8 1 0 0.820450 -2.389254 -0.047135 9 6 0 0.702606 -0.774950 1.434865 10 1 0 1.550327 -1.165055 2.006958 11 1 0 -0.205403 -1.173858 1.898587 12 6 0 0.702635 0.779561 1.432500 13 1 0 1.549867 1.171573 2.003923 14 1 0 -0.205851 1.180208 1.893609 15 6 0 -0.428589 -0.778347 -0.824281 16 6 0 -0.428629 0.776110 -0.826287 17 8 0 -1.687862 -1.145103 -0.258310 18 8 0 -1.687334 1.144502 -0.258728 19 6 0 -2.287198 0.000539 0.312083 20 1 0 -2.155118 0.000569 1.406758 21 1 0 -3.357635 -0.000185 0.073870 22 1 0 -0.401703 -1.188100 -1.838548 23 1 0 -0.403594 1.183793 -1.841391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106616 1.1808694 1.0824120 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8368044404 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= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001959 0.000179 -0.000438 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584877796 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 -0.000034254 -0.000023879 -0.000066010 2 6 -0.000002810 0.000005244 -0.000005800 3 6 0.000087103 -0.000022941 0.000024046 4 6 -0.000017952 0.000052498 0.000084260 5 1 0.000001482 0.000001964 -0.000003945 6 1 -0.000002888 0.000012870 0.000003999 7 1 -0.000016345 -0.000016518 -0.000012253 8 1 0.000023054 0.000012734 -0.000015638 9 6 0.000099913 -0.000063238 -0.000076254 10 1 -0.000015910 -0.000007390 -0.000000153 11 1 -0.000041255 0.000031543 0.000015696 12 6 -0.000027914 0.000047803 0.000049686 13 1 0.000001121 -0.000001430 0.000016106 14 1 -0.000010585 -0.000028823 -0.000039519 15 6 -0.000365768 0.000066484 -0.000151964 16 6 -0.000242204 -0.000500642 -0.000074939 17 8 0.000271343 -0.000240780 0.000021467 18 8 0.000294271 0.000255729 0.000213526 19 6 0.000056423 0.000410144 -0.000160611 20 1 -0.000088327 -0.000016219 0.000029456 21 1 -0.000015085 -0.000050820 0.000064698 22 1 0.000025285 0.000000529 0.000046659 23 1 0.000021301 0.000075140 0.000037485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500642 RMS 0.000125545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420595 RMS 0.000050814 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.05D-05 DEPred=-9.59D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 2.4000D+00 1.2092D-01 Trust test= 1.09D+00 RLast= 4.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00370 0.00474 0.00712 0.01201 0.01678 Eigenvalues --- 0.01894 0.01952 0.02642 0.03003 0.03438 Eigenvalues --- 0.04021 0.04424 0.04505 0.04921 0.05009 Eigenvalues --- 0.05205 0.05221 0.05609 0.06580 0.07229 Eigenvalues --- 0.07560 0.07749 0.07757 0.07784 0.08140 Eigenvalues --- 0.08445 0.08877 0.09620 0.09767 0.10378 Eigenvalues --- 0.11432 0.12065 0.13932 0.15989 0.15999 Eigenvalues --- 0.16394 0.18863 0.21609 0.24154 0.24448 Eigenvalues --- 0.25281 0.25634 0.27069 0.28029 0.29700 Eigenvalues --- 0.30458 0.31002 0.33952 0.34029 0.34337 Eigenvalues --- 0.34340 0.34361 0.34371 0.35203 0.35203 Eigenvalues --- 0.35315 0.37085 0.37193 0.37292 0.38689 Eigenvalues --- 0.39531 0.45111 0.51801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.42399621D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11198 -0.09307 -0.01890 Iteration 1 RMS(Cart)= 0.00118252 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53139 0.00003 -0.00002 -0.00001 -0.00003 2.53136 R2 2.86240 -0.00005 -0.00003 -0.00026 -0.00029 2.86211 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.86211 0.00001 0.00011 0.00002 0.00013 2.86224 R5 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R6 2.06744 0.00000 -0.00001 0.00001 0.00000 2.06744 R7 2.93689 0.00000 -0.00003 -0.00003 -0.00006 2.93683 R8 2.93117 0.00002 -0.00012 0.00012 0.00000 2.93117 R9 2.06741 0.00001 -0.00003 0.00004 0.00001 2.06743 R10 2.93646 0.00006 0.00008 0.00023 0.00031 2.93677 R11 2.93132 0.00002 0.00003 0.00012 0.00015 2.93147 R12 2.06846 -0.00002 0.00000 -0.00005 -0.00005 2.06840 R13 2.06892 0.00001 -0.00002 0.00001 -0.00001 2.06892 R14 2.93760 0.00001 0.00001 0.00003 0.00004 2.93764 R15 2.06836 0.00000 -0.00001 0.00000 -0.00001 2.06836 R16 2.06879 0.00005 0.00001 0.00013 0.00014 2.06893 R17 2.93750 0.00011 -0.00022 0.00058 0.00036 2.93786 R18 2.69947 -0.00022 -0.00019 -0.00061 -0.00080 2.69866 R19 2.06781 0.00002 0.00017 0.00011 0.00028 2.06809 R20 2.70051 -0.00042 0.00034 -0.00107 -0.00073 2.69978 R21 2.06773 0.00003 0.00008 0.00013 0.00022 2.06795 R22 2.67050 -0.00027 0.00039 -0.00076 -0.00038 2.67013 R23 2.66867 0.00013 -0.00017 0.00066 0.00049 2.66917 R24 2.08364 -0.00007 -0.00013 -0.00022 -0.00035 2.08329 R25 2.07232 0.00002 0.00004 0.00009 0.00013 2.07245 A1 1.99663 0.00003 0.00000 0.00014 0.00014 1.99677 A2 2.16236 -0.00001 -0.00005 -0.00005 -0.00010 2.16226 A3 2.12409 -0.00002 0.00005 -0.00009 -0.00004 2.12405 A4 1.99684 -0.00001 -0.00001 0.00002 0.00001 1.99685 A5 2.16239 -0.00001 0.00006 -0.00008 -0.00002 2.16237 A6 2.12385 0.00002 -0.00005 0.00006 0.00001 2.12386 A7 1.96739 0.00002 -0.00005 0.00025 0.00020 1.96758 A8 1.88593 -0.00001 -0.00004 -0.00002 -0.00006 1.88587 A9 1.85584 0.00000 -0.00009 -0.00004 -0.00012 1.85572 A10 1.93277 0.00000 0.00004 0.00000 0.00004 1.93281 A11 1.91882 0.00000 0.00006 -0.00009 -0.00003 1.91879 A12 1.90043 -0.00002 0.00008 -0.00012 -0.00004 1.90039 A13 1.96772 0.00000 0.00010 -0.00005 0.00005 1.96777 A14 1.88581 -0.00001 0.00009 0.00004 0.00013 1.88594 A15 1.85545 0.00001 0.00022 0.00028 0.00050 1.85595 A16 1.93297 0.00000 -0.00003 -0.00018 -0.00021 1.93276 A17 1.91834 0.00001 -0.00006 0.00021 0.00016 1.91850 A18 1.90088 -0.00001 -0.00033 -0.00030 -0.00063 1.90025 A19 1.90186 0.00001 0.00012 0.00018 0.00031 1.90216 A20 1.90330 -0.00003 -0.00011 -0.00058 -0.00069 1.90261 A21 1.91100 -0.00001 -0.00001 -0.00008 -0.00009 1.91091 A22 1.86616 0.00000 0.00012 0.00014 0.00026 1.86642 A23 1.93604 0.00000 -0.00003 0.00018 0.00015 1.93619 A24 1.94445 0.00003 -0.00009 0.00015 0.00006 1.94450 A25 1.91071 0.00003 -0.00001 0.00016 0.00016 1.91087 A26 1.90224 -0.00002 0.00001 -0.00020 -0.00019 1.90205 A27 1.90235 0.00000 0.00004 0.00020 0.00023 1.90258 A28 1.93625 -0.00001 0.00002 0.00001 0.00004 1.93629 A29 1.94476 -0.00001 -0.00005 -0.00013 -0.00017 1.94459 A30 1.86647 0.00000 -0.00001 -0.00005 -0.00006 1.86642 A31 1.91155 -0.00002 -0.00004 -0.00015 -0.00019 1.91135 A32 1.98985 -0.00004 -0.00032 -0.00071 -0.00103 1.98883 A33 1.90988 0.00001 0.00009 0.00010 0.00019 1.91007 A34 1.83095 0.00002 0.00021 0.00019 0.00039 1.83134 A35 1.95333 -0.00001 -0.00019 -0.00012 -0.00031 1.95301 A36 1.86791 0.00004 0.00025 0.00070 0.00095 1.86887 A37 1.91152 0.00001 0.00012 0.00003 0.00015 1.91167 A38 1.98890 -0.00001 -0.00008 -0.00028 -0.00036 1.98854 A39 1.91044 0.00001 -0.00012 -0.00003 -0.00016 1.91029 A40 1.83102 -0.00003 0.00004 -0.00012 -0.00009 1.83094 A41 1.95388 -0.00002 0.00008 -0.00035 -0.00028 1.95360 A42 1.86769 0.00005 -0.00003 0.00075 0.00072 1.86842 A43 1.90249 -0.00001 0.00016 0.00046 0.00060 1.90309 A44 1.90270 0.00001 0.00005 0.00039 0.00043 1.90314 A45 1.88958 0.00002 0.00018 0.00025 0.00043 1.89000 A46 1.92830 0.00003 -0.00046 0.00043 -0.00003 1.92827 A47 1.90262 0.00003 0.00027 0.00003 0.00030 1.90292 A48 1.92878 0.00000 0.00018 0.00029 0.00047 1.92925 A49 1.90431 -0.00007 0.00005 -0.00086 -0.00080 1.90350 A50 1.90984 -0.00001 -0.00020 -0.00016 -0.00037 1.90948 D1 -0.00002 0.00001 -0.00010 0.00015 0.00005 0.00003 D2 3.12633 0.00000 -0.00011 0.00012 0.00001 3.12634 D3 -3.12655 0.00001 0.00007 0.00016 0.00024 -3.12631 D4 -0.00020 0.00001 0.00007 0.00013 0.00020 0.00000 D5 3.13262 0.00002 0.00003 0.00024 0.00027 3.13289 D6 -1.00855 0.00001 0.00012 0.00000 0.00013 -1.00842 D7 1.02962 0.00000 -0.00010 -0.00018 -0.00028 1.02934 D8 -0.02366 0.00001 -0.00014 0.00023 0.00009 -0.02358 D9 2.11835 0.00000 -0.00005 -0.00001 -0.00006 2.11829 D10 -2.12667 -0.00001 -0.00028 -0.00019 -0.00047 -2.12713 D11 -3.13307 0.00000 0.00010 -0.00008 0.00003 -3.13305 D12 1.00848 -0.00002 0.00012 -0.00023 -0.00011 1.00837 D13 -1.02942 0.00000 0.00009 -0.00006 0.00003 -1.02939 D14 0.02339 0.00000 0.00010 -0.00004 0.00006 0.02345 D15 -2.11824 -0.00001 0.00012 -0.00020 -0.00007 -2.11831 D16 2.12705 0.00001 0.00009 -0.00002 0.00006 2.12711 D17 -0.95642 0.00002 -0.00014 0.00007 -0.00008 -0.95650 D18 1.16426 0.00002 -0.00011 0.00005 -0.00006 1.16420 D19 -3.08764 0.00002 -0.00010 0.00000 -0.00011 -3.08775 D20 -3.11904 0.00000 -0.00007 -0.00024 -0.00031 -3.11935 D21 -0.99836 -0.00001 -0.00004 -0.00025 -0.00029 -0.99866 D22 1.03292 -0.00001 -0.00003 -0.00031 -0.00034 1.03258 D23 1.05237 0.00001 -0.00022 -0.00005 -0.00027 1.05210 D24 -3.11013 0.00001 -0.00019 -0.00006 -0.00025 -3.11039 D25 -1.07885 0.00000 -0.00018 -0.00012 -0.00030 -1.07915 D26 0.97514 -0.00002 0.00039 0.00011 0.00051 0.97564 D27 3.01971 -0.00006 0.00048 -0.00020 0.00028 3.01998 D28 -1.17311 0.00000 0.00030 0.00055 0.00085 -1.17225 D29 3.10984 0.00001 0.00031 0.00035 0.00066 3.11050 D30 -1.12878 -0.00003 0.00039 0.00004 0.00043 -1.12835 D31 0.96160 0.00003 0.00022 0.00079 0.00100 0.96260 D32 -1.05305 0.00000 0.00044 0.00022 0.00066 -1.05239 D33 0.99152 -0.00004 0.00053 -0.00009 0.00043 0.99195 D34 3.08190 0.00002 0.00035 0.00066 0.00101 3.08290 D35 -1.16353 0.00000 -0.00018 -0.00049 -0.00067 -1.16421 D36 3.08843 0.00001 -0.00034 -0.00044 -0.00078 3.08766 D37 0.95682 -0.00001 -0.00015 -0.00021 -0.00035 0.95647 D38 0.99956 -0.00001 -0.00001 -0.00065 -0.00066 0.99890 D39 -1.03166 0.00000 -0.00017 -0.00059 -0.00076 -1.03242 D40 3.11991 -0.00001 0.00002 -0.00036 -0.00034 3.11957 D41 3.11115 -0.00001 -0.00032 -0.00069 -0.00101 3.11015 D42 1.07993 0.00000 -0.00048 -0.00063 -0.00111 1.07882 D43 -1.05168 -0.00001 -0.00029 -0.00040 -0.00069 -1.05237 D44 -0.97622 0.00002 0.00051 0.00040 0.00091 -0.97531 D45 -3.02132 0.00003 0.00047 0.00071 0.00119 -3.02013 D46 1.17098 0.00000 0.00030 0.00022 0.00052 1.17150 D47 -3.11081 0.00000 0.00029 0.00016 0.00045 -3.11036 D48 1.12727 0.00002 0.00025 0.00048 0.00073 1.12800 D49 -0.96361 -0.00002 0.00008 -0.00002 0.00006 -0.96355 D50 1.05184 0.00000 0.00057 0.00044 0.00101 1.05285 D51 -0.99326 0.00002 0.00053 0.00076 0.00129 -0.99197 D52 -3.08414 -0.00002 0.00036 0.00026 0.00062 -3.08352 D53 -0.00027 -0.00001 0.00019 0.00015 0.00035 0.00008 D54 -2.10032 0.00000 0.00017 0.00029 0.00046 -2.09985 D55 2.10535 0.00001 0.00020 0.00043 0.00063 2.10597 D56 2.09935 -0.00001 0.00032 0.00044 0.00077 2.10011 D57 -0.00070 0.00000 0.00030 0.00058 0.00088 0.00018 D58 -2.07822 0.00001 0.00033 0.00072 0.00105 -2.07717 D59 -2.10706 0.00002 0.00040 0.00084 0.00123 -2.10583 D60 2.07608 0.00002 0.00038 0.00097 0.00135 2.07743 D61 -0.00144 0.00003 0.00041 0.00111 0.00151 0.00007 D62 0.00074 0.00000 -0.00066 -0.00036 -0.00102 -0.00028 D63 -2.14074 0.00002 -0.00065 0.00003 -0.00062 -2.14136 D64 2.12305 -0.00001 -0.00068 -0.00061 -0.00129 2.12175 D65 2.14332 -0.00005 -0.00093 -0.00118 -0.00211 2.14121 D66 0.00185 -0.00002 -0.00093 -0.00079 -0.00172 0.00013 D67 -2.01755 -0.00005 -0.00095 -0.00144 -0.00239 -2.01994 D68 -2.12051 0.00000 -0.00061 -0.00030 -0.00092 -2.12143 D69 2.02120 0.00003 -0.00061 0.00009 -0.00052 2.02068 D70 0.00180 0.00000 -0.00063 -0.00056 -0.00119 0.00061 D71 1.88292 -0.00002 0.00161 0.00187 0.00348 1.88640 D72 -0.20820 0.00002 0.00170 0.00233 0.00403 -0.20417 D73 -2.28589 0.00000 0.00170 0.00204 0.00374 -2.28215 D74 -1.88530 0.00001 -0.00026 -0.00094 -0.00120 -1.88649 D75 0.20530 -0.00001 -0.00013 -0.00114 -0.00127 0.20403 D76 2.28356 -0.00002 -0.00003 -0.00125 -0.00128 2.28228 D77 0.34604 -0.00003 -0.00184 -0.00321 -0.00505 0.34099 D78 -1.76829 -0.00007 -0.00190 -0.00399 -0.00588 -1.77417 D79 2.41560 -0.00009 -0.00153 -0.00407 -0.00560 2.41000 D80 -0.34473 0.00000 0.00122 0.00263 0.00385 -0.34088 D81 1.76930 0.00005 0.00087 0.00350 0.00437 1.77368 D82 -2.41322 -0.00001 0.00077 0.00293 0.00370 -2.40952 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007078 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-1.423760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326124 0.531879 0.231372 2 6 0 0.610435 -0.621855 0.849782 3 6 0 -0.025544 -1.843343 0.219220 4 6 0 -0.575573 0.388571 -0.977060 5 1 0 0.711459 1.498562 0.545001 6 1 0 1.253006 -0.699217 1.722964 7 1 0 0.217473 -2.768370 0.750442 8 1 0 -0.797040 1.347133 -1.455623 9 6 0 0.111689 -0.580779 -1.978642 10 1 0 1.021131 -0.108947 -2.363780 11 1 0 -0.552470 -0.739149 -2.834476 12 6 0 0.441721 -1.919681 -1.261008 13 1 0 1.517209 -2.121544 -1.284833 14 1 0 -0.052634 -2.766615 -1.747802 15 6 0 -1.887695 -0.263507 -0.467590 16 6 0 -1.557503 -1.602373 0.250285 17 8 0 -2.800183 -0.618733 -1.507095 18 8 0 -2.314103 -2.591267 -0.450228 19 6 0 -2.822127 -2.025227 -1.640421 20 1 0 -2.217828 -2.340031 -2.507068 21 1 0 -3.858703 -2.355058 -1.779902 22 1 0 -2.409430 0.435937 0.192907 23 1 0 -1.906134 -1.606815 1.287568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339540 0.000000 3 C 2.401146 1.514632 0.000000 4 C 1.514563 2.401026 2.591343 0.000000 5 H 1.086886 2.144590 3.437679 2.281491 0.000000 6 H 2.144658 1.086890 2.281439 3.437603 2.551686 7 H 3.342587 2.184449 1.094042 3.685032 4.300342 8 H 2.184511 3.342572 3.685030 1.094034 2.510179 9 C 2.483576 2.872354 2.538405 1.554071 3.324479 10 H 2.761975 3.280050 3.282613 2.172552 3.337812 11 H 3.433200 3.865212 3.289674 2.173081 4.245672 12 C 2.872404 2.483596 1.554104 2.538413 3.875411 13 H 3.279972 2.761863 2.172478 3.282551 4.135540 14 H 3.865314 3.433235 2.173095 3.289789 4.902298 15 C 2.454013 2.846847 2.536769 1.551268 3.299368 16 C 2.846654 2.453725 1.551106 2.536616 3.853679 17 O 3.757654 4.145743 3.489764 2.498897 4.585375 18 O 4.146012 3.757862 2.499010 3.489910 5.183744 19 C 4.466977 4.466883 3.363365 3.363551 5.447879 20 H 4.713662 4.713771 3.533476 3.533156 5.712323 21 H 5.467395 5.467396 4.353326 4.353274 6.414198 22 H 2.737506 3.266495 3.298291 2.175798 3.315583 23 H 3.266886 2.737686 2.175760 3.298560 4.128749 6 7 8 9 10 6 H 0.000000 7 H 2.509886 0.000000 8 H 4.300425 4.778423 0.000000 9 C 3.875374 3.499235 2.194580 0.000000 10 H 4.135658 4.173341 2.500132 1.094551 0.000000 11 H 4.902204 4.190726 2.512692 1.094824 1.759241 12 C 3.324426 2.194650 3.499211 1.554535 2.197858 13 H 3.337614 2.500009 4.173324 2.197911 2.336828 14 H 4.245592 2.512804 4.190756 2.204125 2.931825 15 C 3.853878 3.491371 2.181720 2.526158 3.475729 16 C 3.299006 2.181799 3.491133 2.966137 3.963964 17 O 5.183445 4.338624 2.807109 2.950049 3.949206 18 O 4.585508 2.807463 4.338582 3.501796 4.576830 19 C 5.447695 3.937976 3.938012 3.287567 4.354998 20 H 5.712454 4.089686 4.088930 2.966622 3.935622 21 H 6.414161 4.815463 4.815097 4.353340 5.403582 22 H 4.128327 4.180795 2.479462 3.479278 4.313037 23 H 3.315641 2.479399 4.181029 3.973976 4.913739 11 12 13 14 15 11 H 0.000000 12 C 2.204058 0.000000 13 H 2.931890 1.094528 0.000000 14 H 2.354000 1.094830 1.759222 0.000000 15 C 2.758843 2.966244 3.964033 3.357372 0.000000 16 C 3.357231 2.526180 3.475626 2.759066 1.554649 17 O 2.613170 3.501851 4.576867 3.495764 1.428072 18 O 3.495473 2.950077 3.949197 2.613176 2.366556 19 C 2.868991 3.287521 4.354946 2.869021 2.313515 20 H 2.333117 2.966910 3.935999 2.333779 2.929233 21 H 3.828115 4.353441 5.403707 3.828390 3.159370 22 H 3.740879 3.973897 4.913544 4.424611 1.094388 23 H 4.424534 3.479302 4.312942 3.740865 2.210293 16 17 18 19 20 16 C 0.000000 17 O 2.366471 0.000000 18 O 1.428661 2.290006 0.000000 19 C 2.313623 1.412970 1.412462 0.000000 20 H 2.929703 2.074114 2.074362 1.102431 0.000000 21 H 3.159702 2.051758 2.051735 1.096692 1.794844 22 H 2.209927 2.038387 3.096235 3.096569 3.877186 23 H 1.094313 3.096089 2.038509 3.096326 3.877373 21 22 23 21 H 0.000000 22 H 3.712414 0.000000 23 H 3.712380 2.371587 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 2.018035 -0.669859 -0.669909 2 6 0 2.017972 0.669681 -0.670118 3 6 0 0.797078 1.295693 -0.028529 4 6 0 0.797191 -1.295650 -0.028171 5 1 0 2.823041 -1.275905 -1.077336 6 1 0 2.822862 1.275781 -1.077702 7 1 0 0.821341 2.389231 -0.051219 8 1 0 0.821230 -2.389192 -0.050524 9 6 0 0.702234 -0.777054 1.433737 10 1 0 1.549361 -1.168087 2.006024 11 1 0 -0.206390 -1.176690 1.895615 12 6 0 0.702231 0.777481 1.433558 13 1 0 1.549412 1.168741 2.005565 14 1 0 -0.206336 1.177310 1.895397 15 6 0 -0.428699 -0.777493 -0.825126 16 6 0 -0.428473 0.777156 -0.825444 17 8 0 -1.686584 -1.145078 -0.257681 18 8 0 -1.686832 1.144928 -0.257688 19 6 0 -2.288184 0.000174 0.310612 20 1 0 -2.160768 -0.000346 1.405655 21 1 0 -3.357758 -0.000235 0.068239 22 1 0 -0.402351 -1.185887 -1.840116 23 1 0 -0.402630 1.185700 -1.840306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108015 1.1810055 1.0823770 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8481700215 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= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000619 0.000117 -0.000045 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584879603 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000013815 0.000000543 -0.000021255 2 6 0.000004797 -0.000052123 -0.000004486 3 6 0.000067377 0.000081333 0.000028766 4 6 0.000013374 0.000008893 0.000019695 5 1 -0.000001661 0.000004054 0.000001510 6 1 0.000001237 0.000012543 0.000002122 7 1 -0.000010737 -0.000007994 -0.000003149 8 1 0.000008560 0.000012905 -0.000004122 9 6 0.000017366 -0.000042792 -0.000007139 10 1 -0.000010041 0.000005214 0.000004667 11 1 -0.000000650 0.000008179 -0.000004918 12 6 -0.000028285 0.000013278 -0.000008329 13 1 0.000006531 0.000001575 0.000001912 14 1 0.000001872 -0.000000132 -0.000000795 15 6 -0.000097692 0.000148032 0.000034214 16 6 -0.000193941 -0.000346997 -0.000053990 17 8 0.000109290 -0.000220270 0.000006374 18 8 0.000190225 0.000220838 0.000027154 19 6 -0.000143822 0.000210313 0.000012307 20 1 0.000055311 -0.000041475 0.000003605 21 1 -0.000019996 -0.000023197 0.000019607 22 1 0.000033519 -0.000037417 -0.000026078 23 1 0.000011182 0.000044698 -0.000027673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346997 RMS 0.000079602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240626 RMS 0.000028449 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.81D-06 DEPred=-1.42D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 2.4000D+00 4.6403D-02 Trust test= 1.27D+00 RLast= 1.55D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.00392 0.00649 0.01200 0.01678 Eigenvalues --- 0.01894 0.01956 0.02644 0.03043 0.03433 Eigenvalues --- 0.04056 0.04402 0.04506 0.04891 0.04976 Eigenvalues --- 0.05204 0.05225 0.05507 0.06541 0.07257 Eigenvalues --- 0.07593 0.07726 0.07761 0.07776 0.08056 Eigenvalues --- 0.08550 0.09124 0.09603 0.09828 0.10491 Eigenvalues --- 0.11577 0.12077 0.13357 0.15979 0.15998 Eigenvalues --- 0.16453 0.18871 0.21198 0.24147 0.24462 Eigenvalues --- 0.25240 0.25915 0.27009 0.28159 0.29525 Eigenvalues --- 0.30606 0.30959 0.33971 0.34040 0.34336 Eigenvalues --- 0.34342 0.34361 0.34375 0.35194 0.35203 Eigenvalues --- 0.35227 0.36698 0.37170 0.37289 0.39000 Eigenvalues --- 0.40581 0.43558 0.51781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.87476259D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50260 -0.49192 -0.04120 0.03052 Iteration 1 RMS(Cart)= 0.00093052 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53136 0.00002 -0.00003 0.00003 0.00000 2.53136 R2 2.86211 -0.00002 -0.00014 -0.00002 -0.00016 2.86195 R3 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R4 2.86224 -0.00002 0.00004 -0.00012 -0.00007 2.86217 R5 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R6 2.06744 0.00000 0.00000 0.00001 0.00001 2.06745 R7 2.93683 0.00000 -0.00001 -0.00001 -0.00002 2.93681 R8 2.93117 0.00004 0.00010 0.00007 0.00017 2.93134 R9 2.06743 0.00001 0.00001 0.00003 0.00004 2.06746 R10 2.93677 0.00001 0.00017 0.00002 0.00018 2.93695 R11 2.93147 0.00001 0.00011 0.00001 0.00012 2.93159 R12 2.06840 -0.00001 -0.00003 -0.00002 -0.00005 2.06836 R13 2.06892 0.00000 0.00000 0.00001 0.00001 2.06892 R14 2.93764 -0.00002 0.00001 -0.00010 -0.00009 2.93755 R15 2.06836 0.00001 0.00000 0.00002 0.00002 2.06838 R16 2.06893 0.00000 0.00008 -0.00004 0.00003 2.06896 R17 2.93786 0.00004 0.00025 0.00015 0.00041 2.93827 R18 2.69866 -0.00003 -0.00030 -0.00007 -0.00037 2.69830 R19 2.06809 -0.00006 0.00012 -0.00016 -0.00004 2.06805 R20 2.69978 -0.00024 -0.00046 -0.00046 -0.00092 2.69886 R21 2.06795 -0.00003 0.00012 -0.00011 0.00001 2.06796 R22 2.67013 -0.00016 -0.00034 -0.00019 -0.00053 2.66959 R23 2.66917 -0.00001 0.00032 -0.00012 0.00020 2.66937 R24 2.08329 0.00004 -0.00017 0.00013 -0.00004 2.08325 R25 2.07245 0.00002 0.00006 0.00008 0.00014 2.07259 A1 1.99677 0.00000 0.00006 0.00003 0.00008 1.99686 A2 2.16226 0.00000 -0.00004 -0.00002 -0.00006 2.16220 A3 2.12405 0.00000 -0.00002 -0.00001 -0.00003 2.12402 A4 1.99685 0.00000 -0.00001 -0.00004 -0.00005 1.99680 A5 2.16237 -0.00001 -0.00003 -0.00003 -0.00006 2.16231 A6 2.12386 0.00001 0.00004 0.00008 0.00012 2.12398 A7 1.96758 0.00000 0.00011 -0.00001 0.00010 1.96769 A8 1.88587 0.00000 -0.00004 0.00009 0.00004 1.88592 A9 1.85572 0.00001 -0.00001 0.00024 0.00023 1.85594 A10 1.93281 0.00000 -0.00002 -0.00004 -0.00005 1.93276 A11 1.91879 -0.00001 -0.00004 -0.00012 -0.00016 1.91863 A12 1.90039 -0.00001 0.00000 -0.00015 -0.00015 1.90024 A13 1.96777 0.00000 -0.00004 0.00000 -0.00004 1.96773 A14 1.88594 0.00000 0.00003 0.00009 0.00012 1.88606 A15 1.85595 0.00000 0.00022 0.00000 0.00023 1.85618 A16 1.93276 0.00000 -0.00012 0.00002 -0.00010 1.93266 A17 1.91850 0.00000 0.00007 0.00005 0.00012 1.91862 A18 1.90025 0.00000 -0.00016 -0.00017 -0.00033 1.89992 A19 1.90216 -0.00001 0.00015 -0.00016 -0.00001 1.90215 A20 1.90261 0.00000 -0.00034 0.00013 -0.00021 1.90240 A21 1.91091 0.00000 -0.00007 0.00002 -0.00005 1.91086 A22 1.86642 0.00000 0.00010 -0.00001 0.00009 1.86651 A23 1.93619 0.00000 0.00007 0.00001 0.00008 1.93627 A24 1.94450 0.00001 0.00009 0.00001 0.00010 1.94460 A25 1.91087 0.00001 0.00007 -0.00002 0.00005 1.91092 A26 1.90205 -0.00001 -0.00011 0.00004 -0.00008 1.90197 A27 1.90258 0.00000 0.00014 -0.00004 0.00010 1.90268 A28 1.93629 -0.00001 -0.00001 0.00000 -0.00001 1.93627 A29 1.94459 0.00000 -0.00005 0.00000 -0.00005 1.94454 A30 1.86642 0.00000 -0.00004 0.00003 -0.00001 1.86640 A31 1.91135 0.00001 -0.00013 0.00008 -0.00005 1.91130 A32 1.98883 0.00001 -0.00033 -0.00014 -0.00047 1.98835 A33 1.91007 -0.00001 0.00002 0.00010 0.00012 1.91019 A34 1.83134 -0.00004 0.00012 -0.00024 -0.00012 1.83122 A35 1.95301 0.00001 -0.00015 0.00015 -0.00001 1.95301 A36 1.86887 0.00002 0.00048 0.00004 0.00052 1.86939 A37 1.91167 -0.00002 0.00003 -0.00018 -0.00014 1.91153 A38 1.98854 0.00003 -0.00009 0.00003 -0.00006 1.98847 A39 1.91029 0.00000 -0.00010 0.00001 -0.00009 1.91020 A40 1.83094 -0.00001 -0.00014 0.00024 0.00010 1.83104 A41 1.95360 -0.00001 -0.00022 -0.00021 -0.00043 1.95317 A42 1.86842 0.00001 0.00050 0.00012 0.00062 1.86904 A43 1.90309 0.00003 0.00037 0.00040 0.00077 1.90387 A44 1.90314 0.00006 0.00037 0.00022 0.00059 1.90373 A45 1.89000 -0.00002 0.00002 0.00017 0.00019 1.89020 A46 1.92827 0.00003 0.00012 -0.00017 -0.00005 1.92822 A47 1.90292 0.00004 0.00038 0.00018 0.00055 1.90347 A48 1.92925 -0.00006 0.00020 -0.00074 -0.00054 1.92871 A49 1.90350 0.00000 -0.00051 0.00045 -0.00006 1.90344 A50 1.90948 0.00002 -0.00021 0.00013 -0.00009 1.90939 D1 0.00003 0.00000 0.00001 -0.00005 -0.00003 0.00000 D2 3.12634 0.00000 0.00007 -0.00010 -0.00003 3.12631 D3 -3.12631 0.00000 0.00005 0.00000 0.00005 -3.12626 D4 0.00000 0.00000 0.00011 -0.00005 0.00006 0.00006 D5 3.13289 0.00001 0.00016 0.00005 0.00021 3.13310 D6 -1.00842 0.00001 0.00001 0.00014 0.00015 -1.00827 D7 1.02934 0.00000 -0.00005 -0.00001 -0.00006 1.02927 D8 -0.02358 0.00001 0.00013 0.00000 0.00013 -0.02345 D9 2.11829 0.00000 -0.00003 0.00009 0.00006 2.11835 D10 -2.12713 0.00000 -0.00009 -0.00006 -0.00015 -2.12728 D11 -3.13305 0.00000 0.00001 0.00002 0.00003 -3.13302 D12 1.00837 0.00000 -0.00001 0.00001 0.00000 1.00837 D13 -1.02939 0.00000 0.00001 0.00003 0.00004 -1.02936 D14 0.02345 0.00000 -0.00005 0.00007 0.00003 0.02348 D15 -2.11831 0.00000 -0.00007 0.00006 0.00000 -2.11831 D16 2.12711 0.00000 -0.00005 0.00008 0.00003 2.12714 D17 -0.95650 0.00000 -0.00004 -0.00006 -0.00010 -0.95659 D18 1.16420 0.00000 -0.00009 -0.00005 -0.00013 1.16407 D19 -3.08775 0.00000 -0.00011 -0.00002 -0.00013 -3.08788 D20 -3.11935 0.00000 -0.00014 -0.00008 -0.00022 -3.11957 D21 -0.99866 -0.00001 -0.00018 -0.00007 -0.00026 -0.99891 D22 1.03258 -0.00001 -0.00021 -0.00005 -0.00026 1.03232 D23 1.05210 0.00001 -0.00007 0.00019 0.00011 1.05221 D24 -3.11039 0.00001 -0.00012 0.00020 0.00008 -3.11031 D25 -1.07915 0.00001 -0.00015 0.00022 0.00008 -1.07908 D26 0.97564 -0.00001 0.00016 -0.00016 0.00000 0.97564 D27 3.01998 -0.00002 -0.00004 0.00004 -0.00001 3.01998 D28 -1.17225 0.00001 0.00048 0.00021 0.00069 -1.17157 D29 3.11050 0.00000 0.00026 -0.00009 0.00017 3.11066 D30 -1.12835 -0.00002 0.00006 0.00010 0.00016 -1.12819 D31 0.96260 0.00002 0.00058 0.00028 0.00085 0.96346 D32 -1.05239 -0.00001 0.00021 -0.00031 -0.00010 -1.05249 D33 0.99195 -0.00003 0.00001 -0.00011 -0.00010 0.99185 D34 3.08290 0.00001 0.00053 0.00006 0.00059 3.08349 D35 -1.16421 0.00000 -0.00023 -0.00008 -0.00031 -1.16451 D36 3.08766 0.00000 -0.00024 -0.00005 -0.00029 3.08737 D37 0.95647 0.00000 -0.00009 -0.00016 -0.00025 0.95622 D38 0.99890 0.00000 -0.00033 -0.00001 -0.00034 0.99856 D39 -1.03242 0.00000 -0.00034 0.00002 -0.00032 -1.03274 D40 3.11957 0.00000 -0.00019 -0.00008 -0.00028 3.11930 D41 3.11015 0.00000 -0.00042 -0.00004 -0.00046 3.10968 D42 1.07882 0.00000 -0.00043 -0.00001 -0.00044 1.07838 D43 -1.05237 0.00000 -0.00028 -0.00012 -0.00040 -1.05277 D44 -0.97531 -0.00001 0.00030 -0.00009 0.00020 -0.97511 D45 -3.02013 0.00003 0.00044 0.00024 0.00068 -3.01945 D46 1.17150 0.00000 0.00003 0.00021 0.00024 1.17174 D47 -3.11036 -0.00001 0.00016 -0.00012 0.00004 -3.11032 D48 1.12800 0.00003 0.00030 0.00022 0.00052 1.12852 D49 -0.96355 0.00000 -0.00011 0.00018 0.00008 -0.96348 D50 1.05285 -0.00001 0.00036 -0.00007 0.00030 1.05315 D51 -0.99197 0.00003 0.00051 0.00027 0.00077 -0.99119 D52 -3.08352 0.00000 0.00010 0.00023 0.00033 -3.08319 D53 0.00008 0.00000 0.00011 0.00009 0.00020 0.00027 D54 -2.09985 0.00000 0.00022 0.00005 0.00027 -2.09958 D55 2.10597 0.00000 0.00030 0.00002 0.00032 2.10630 D56 2.10011 -0.00001 0.00030 -0.00010 0.00020 2.10031 D57 0.00018 0.00000 0.00040 -0.00013 0.00027 0.00046 D58 -2.07717 0.00000 0.00049 -0.00016 0.00033 -2.07685 D59 -2.10583 0.00000 0.00052 -0.00010 0.00043 -2.10540 D60 2.07743 0.00000 0.00063 -0.00013 0.00050 2.07793 D61 0.00007 0.00000 0.00072 -0.00016 0.00055 0.00063 D62 -0.00028 0.00001 -0.00034 0.00022 -0.00011 -0.00039 D63 -2.14136 0.00000 -0.00017 0.00015 -0.00002 -2.14138 D64 2.12175 0.00000 -0.00058 -0.00003 -0.00061 2.12114 D65 2.14121 0.00001 -0.00073 -0.00004 -0.00077 2.14044 D66 0.00013 0.00000 -0.00057 -0.00012 -0.00068 -0.00055 D67 -2.01994 -0.00001 -0.00098 -0.00029 -0.00127 -2.02121 D68 -2.12143 0.00001 -0.00017 -0.00006 -0.00023 -2.12165 D69 2.02068 0.00000 0.00000 -0.00013 -0.00013 2.02055 D70 0.00061 0.00000 -0.00041 -0.00031 -0.00072 -0.00011 D71 1.88640 0.00001 0.00130 0.00115 0.00246 1.88885 D72 -0.20417 0.00002 0.00157 0.00129 0.00286 -0.20131 D73 -2.28215 0.00002 0.00146 0.00122 0.00268 -2.27947 D74 -1.88649 0.00000 -0.00059 -0.00107 -0.00166 -1.88816 D75 0.20403 -0.00002 -0.00069 -0.00111 -0.00180 0.20223 D76 2.28228 -0.00003 -0.00077 -0.00118 -0.00195 2.28032 D77 0.34099 -0.00004 -0.00214 -0.00204 -0.00418 0.33681 D78 -1.77417 0.00003 -0.00247 -0.00114 -0.00361 -1.77778 D79 2.41000 -0.00003 -0.00253 -0.00130 -0.00383 2.40617 D80 -0.34088 0.00003 0.00173 0.00199 0.00372 -0.33717 D81 1.77368 0.00001 0.00201 0.00144 0.00345 1.77713 D82 -2.40952 0.00000 0.00155 0.00143 0.00298 -2.40655 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006098 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-5.430508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326111 0.531922 0.231745 2 6 0 0.610432 -0.621850 0.850082 3 6 0 -0.025302 -1.843262 0.219217 4 6 0 -0.575240 0.388774 -0.976859 5 1 0 0.711345 1.498586 0.545577 6 1 0 1.252848 -0.699167 1.723385 7 1 0 0.217599 -2.768409 0.750289 8 1 0 -0.796480 1.347420 -1.455403 9 6 0 0.112140 -0.580545 -1.978542 10 1 0 1.021496 -0.108605 -2.363686 11 1 0 -0.552177 -0.738819 -2.834275 12 6 0 0.442226 -1.919387 -1.260926 13 1 0 1.517770 -2.121038 -1.284499 14 1 0 -0.051833 -2.766371 -1.747975 15 6 0 -1.887576 -0.263608 -0.468139 16 6 0 -1.557426 -1.602695 0.249810 17 8 0 -2.798644 -0.619116 -1.508524 18 8 0 -2.313192 -2.591404 -0.450871 19 6 0 -2.823198 -2.025424 -1.640373 20 1 0 -2.221055 -2.342055 -2.507826 21 1 0 -3.860494 -2.354267 -1.777403 22 1 0 -2.409868 0.435575 0.192155 23 1 0 -1.906200 -1.606684 1.287053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339541 0.000000 3 C 2.401072 1.514593 0.000000 4 C 1.514479 2.401018 2.591334 0.000000 5 H 1.086893 2.144565 3.437602 2.281402 0.000000 6 H 2.144624 1.086893 2.281478 3.437563 2.551583 7 H 3.342581 2.184489 1.094046 3.685029 4.300342 8 H 2.184426 3.342557 3.685040 1.094054 2.510042 9 C 2.483693 2.872475 2.538403 1.554168 3.324606 10 H 2.762262 3.280350 3.282714 2.172611 3.338123 11 H 3.433169 3.865207 3.289561 2.173015 4.245688 12 C 2.872362 2.483596 1.554093 2.538412 3.875360 13 H 3.279824 2.761750 2.172417 3.282451 4.135357 14 H 3.865342 3.433287 2.173173 3.289911 4.902314 15 C 2.454204 2.847119 2.536893 1.551330 3.299597 16 C 2.846863 2.453975 1.551197 2.536800 3.853926 17 O 3.757329 4.145459 3.489277 2.498407 4.585195 18 O 4.145726 3.757552 2.498635 3.489785 5.183508 19 C 4.467995 4.467907 3.364443 3.364805 5.448854 20 H 4.717313 4.717199 3.536508 3.536947 5.716009 21 H 5.467579 5.467552 4.353885 4.354083 6.414236 22 H 2.737960 3.266990 3.298482 2.175924 3.316152 23 H 3.266576 2.737568 2.175780 3.298272 4.128442 6 7 8 9 10 6 H 0.000000 7 H 2.510064 0.000000 8 H 4.300344 4.778439 0.000000 9 C 3.875506 3.499199 2.194610 0.000000 10 H 4.135992 4.173446 2.500004 1.094527 0.000000 11 H 4.902240 4.190572 2.512641 1.094827 1.759281 12 C 3.324479 2.194603 3.499177 1.554486 2.197854 13 H 3.337554 2.499979 4.173148 2.197865 2.336840 14 H 4.245688 2.512751 4.190868 2.204061 2.931698 15 C 3.854187 3.491469 2.181878 2.525992 3.475604 16 C 3.299307 2.181761 3.491414 2.966108 3.964026 17 O 5.183265 4.338136 2.806910 2.948741 3.947834 18 O 4.585258 2.806959 4.338644 3.501367 4.576384 19 C 5.448667 3.938748 3.939273 3.289110 4.356495 20 H 5.715788 4.091958 4.092582 2.971003 3.939950 21 H 6.414136 4.815764 4.816051 4.355270 5.405604 22 H 4.128897 4.180982 2.479703 3.479217 4.313086 23 H 3.315654 2.479565 4.180821 3.973760 4.913607 11 12 13 14 15 11 H 0.000000 12 C 2.204088 0.000000 13 H 2.932067 1.094538 0.000000 14 H 2.354010 1.094848 1.759238 0.000000 15 C 2.758209 2.966158 3.963947 3.357343 0.000000 16 C 3.356843 2.526109 3.475574 2.759003 1.554865 17 O 2.611238 3.500750 4.575740 3.494713 1.427877 18 O 3.494834 2.949598 3.948728 2.612821 2.366449 19 C 2.870243 3.289106 4.356580 2.870722 2.313766 20 H 2.337112 2.970938 3.940074 2.337293 2.931121 21 H 3.830355 4.355372 5.405837 3.831004 3.158707 22 H 3.740254 3.973881 4.913565 4.424578 1.094365 23 H 4.424016 3.479236 4.312889 3.740981 2.210180 16 17 18 19 20 16 C 0.000000 17 O 2.366388 0.000000 18 O 1.428174 2.290026 0.000000 19 C 2.313799 1.412689 1.412570 0.000000 20 H 2.931145 2.073821 2.074061 1.102410 0.000000 21 H 3.158888 2.051968 2.051844 1.096767 1.794834 22 H 2.210097 2.038586 3.096035 3.096049 3.878245 23 H 1.094318 3.096288 2.038552 3.096134 3.878274 21 22 23 21 H 0.000000 22 H 3.710350 0.000000 23 H 3.710665 2.371351 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 2.018197 -0.669357 -0.670304 2 6 0 2.018076 0.670183 -0.669788 3 6 0 0.797148 1.295705 -0.027877 4 6 0 0.797508 -1.295628 -0.028939 5 1 0 2.823292 -1.275101 -1.078022 6 1 0 2.822980 1.276482 -1.077055 7 1 0 0.821199 2.389264 -0.049920 8 1 0 0.821810 -2.389175 -0.051756 9 6 0 0.702245 -0.777790 1.433322 10 1 0 1.549196 -1.169195 2.005568 11 1 0 -0.206560 -1.177738 1.894585 12 6 0 0.702271 0.776696 1.433914 13 1 0 1.549506 1.167645 2.006074 14 1 0 -0.206268 1.176271 1.896070 15 6 0 -0.428728 -0.777244 -0.825335 16 6 0 -0.428633 0.777621 -0.824909 17 8 0 -1.685910 -1.144993 -0.256930 18 8 0 -1.686407 1.145032 -0.256847 19 6 0 -2.289401 -0.000059 0.309297 20 1 0 -2.165096 -0.000362 1.404676 21 1 0 -3.358378 -0.000245 0.063964 22 1 0 -0.402755 -1.185134 -1.840513 23 1 0 -0.402498 1.186216 -1.839748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110574 1.1809453 1.0822392 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8489787370 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= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 0.000043 -0.000021 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584880241 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 0.000003593 0.000011568 0.000006478 2 6 -0.000012771 -0.000043626 -0.000005500 3 6 0.000025732 0.000042482 0.000019531 4 6 -0.000005796 -0.000017697 -0.000026823 5 1 -0.000003074 0.000001815 -0.000000097 6 1 -0.000000447 0.000003514 -0.000000789 7 1 0.000001431 -0.000003979 0.000002931 8 1 -0.000001768 0.000002122 0.000003784 9 6 -0.000017492 0.000000997 0.000024455 10 1 0.000002313 0.000007767 -0.000001631 11 1 0.000007997 -0.000003832 -0.000003380 12 6 -0.000008701 -0.000006876 -0.000024100 13 1 0.000001592 -0.000000274 -0.000003732 14 1 -0.000002039 0.000006316 0.000011855 15 6 0.000057352 0.000047660 0.000073550 16 6 -0.000073520 -0.000067500 -0.000011259 17 8 -0.000037546 -0.000073225 -0.000036705 18 8 0.000051245 0.000071611 -0.000025553 19 6 -0.000042215 0.000050312 0.000034924 20 1 0.000055841 -0.000030454 -0.000029859 21 1 -0.000010195 0.000012077 0.000022984 22 1 0.000008455 -0.000024068 -0.000018583 23 1 0.000000014 0.000013291 -0.000012481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073550 RMS 0.000029094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065571 RMS 0.000012154 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -6.38D-07 DEPred=-5.43D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.12D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00364 0.00380 0.00608 0.01199 0.01678 Eigenvalues --- 0.01895 0.01955 0.02654 0.03016 0.03426 Eigenvalues --- 0.04018 0.04373 0.04507 0.04903 0.04970 Eigenvalues --- 0.05204 0.05222 0.05480 0.06545 0.07205 Eigenvalues --- 0.07611 0.07715 0.07761 0.07811 0.08002 Eigenvalues --- 0.08557 0.09182 0.09592 0.09854 0.10588 Eigenvalues --- 0.11949 0.12200 0.12901 0.15954 0.16004 Eigenvalues --- 0.16521 0.18878 0.20637 0.24125 0.24448 Eigenvalues --- 0.25322 0.25915 0.27022 0.28334 0.29358 Eigenvalues --- 0.30565 0.31416 0.33974 0.34076 0.34341 Eigenvalues --- 0.34346 0.34365 0.34377 0.34695 0.35203 Eigenvalues --- 0.35206 0.35665 0.37289 0.37324 0.38211 Eigenvalues --- 0.39841 0.43759 0.51715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.78358615D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27813 -0.31705 0.00098 0.03698 0.00095 Iteration 1 RMS(Cart)= 0.00022340 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53136 0.00002 0.00001 0.00000 0.00001 2.53138 R2 2.86195 0.00001 -0.00002 0.00002 0.00000 2.86195 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.86217 -0.00003 -0.00006 -0.00007 -0.00013 2.86204 R5 2.05393 0.00000 0.00000 -0.00001 0.00000 2.05393 R6 2.06745 0.00001 0.00001 0.00001 0.00002 2.06747 R7 2.93681 0.00001 0.00000 0.00003 0.00003 2.93684 R8 2.93134 0.00001 0.00007 0.00000 0.00007 2.93141 R9 2.06746 0.00000 0.00002 -0.00002 0.00000 2.06747 R10 2.93695 -0.00002 0.00001 -0.00005 -0.00004 2.93691 R11 2.93159 -0.00002 0.00001 -0.00008 -0.00006 2.93153 R12 2.06836 0.00001 -0.00001 0.00003 0.00001 2.06837 R13 2.06892 0.00000 0.00001 -0.00001 0.00000 2.06892 R14 2.93755 -0.00001 -0.00003 -0.00001 -0.00004 2.93751 R15 2.06838 0.00000 0.00001 0.00000 0.00001 2.06838 R16 2.06896 -0.00001 0.00000 -0.00002 -0.00002 2.06894 R17 2.93827 -0.00002 0.00016 -0.00011 0.00005 2.93832 R18 2.69830 0.00005 -0.00003 0.00014 0.00011 2.69841 R19 2.06805 -0.00003 -0.00007 -0.00001 -0.00009 2.06796 R20 2.69886 -0.00007 -0.00032 -0.00001 -0.00033 2.69853 R21 2.06796 -0.00001 -0.00003 0.00002 -0.00002 2.06794 R22 2.66959 -0.00005 -0.00023 0.00002 -0.00021 2.66938 R23 2.66937 -0.00003 0.00008 -0.00011 -0.00003 2.66934 R24 2.08325 0.00006 0.00004 0.00012 0.00016 2.08342 R25 2.07259 0.00000 0.00002 0.00001 0.00003 2.07262 A1 1.99686 -0.00001 0.00002 -0.00003 -0.00001 1.99685 A2 2.16220 0.00001 0.00000 0.00002 0.00002 2.16222 A3 2.12402 0.00000 -0.00002 0.00001 -0.00001 2.12401 A4 1.99680 0.00000 -0.00001 0.00002 0.00001 1.99681 A5 2.16231 0.00000 -0.00003 -0.00001 -0.00004 2.16226 A6 2.12398 0.00000 0.00004 -0.00001 0.00004 2.12401 A7 1.96769 0.00000 0.00004 -0.00003 0.00001 1.96769 A8 1.88592 0.00001 0.00003 0.00008 0.00011 1.88603 A9 1.85594 0.00000 0.00009 0.00003 0.00012 1.85607 A10 1.93276 0.00000 -0.00002 -0.00001 -0.00003 1.93273 A11 1.91863 0.00000 -0.00006 0.00004 -0.00002 1.91860 A12 1.90024 -0.00001 -0.00007 -0.00012 -0.00019 1.90005 A13 1.96773 0.00000 -0.00003 0.00001 -0.00002 1.96771 A14 1.88606 0.00000 0.00000 0.00002 0.00003 1.88609 A15 1.85618 0.00000 -0.00002 0.00001 -0.00002 1.85616 A16 1.93266 0.00000 -0.00001 0.00004 0.00004 1.93270 A17 1.91862 0.00000 0.00005 -0.00004 0.00000 1.91862 A18 1.89992 0.00000 0.00001 -0.00005 -0.00003 1.89989 A19 1.90215 0.00000 -0.00005 0.00001 -0.00004 1.90211 A20 1.90240 0.00000 0.00000 0.00004 0.00004 1.90244 A21 1.91086 0.00000 0.00000 0.00002 0.00001 1.91088 A22 1.86651 0.00000 -0.00002 -0.00001 -0.00003 1.86648 A23 1.93627 0.00000 0.00003 0.00002 0.00005 1.93631 A24 1.94460 0.00000 0.00005 -0.00007 -0.00003 1.94457 A25 1.91092 0.00000 0.00001 -0.00003 -0.00001 1.91091 A26 1.90197 0.00000 -0.00001 0.00008 0.00006 1.90203 A27 1.90268 0.00000 0.00000 -0.00010 -0.00009 1.90259 A28 1.93627 0.00000 -0.00001 0.00003 0.00002 1.93629 A29 1.94454 0.00000 0.00000 0.00000 0.00000 1.94455 A30 1.86640 0.00000 0.00000 0.00002 0.00003 1.86643 A31 1.91130 0.00001 0.00001 0.00005 0.00006 1.91137 A32 1.98835 0.00000 -0.00002 -0.00009 -0.00011 1.98825 A33 1.91019 0.00000 0.00001 0.00007 0.00008 1.91027 A34 1.83122 -0.00001 -0.00010 0.00003 -0.00007 1.83116 A35 1.95301 0.00000 0.00007 -0.00009 -0.00002 1.95299 A36 1.86939 0.00000 0.00003 0.00001 0.00004 1.86943 A37 1.91153 -0.00001 -0.00008 -0.00002 -0.00009 1.91144 A38 1.98847 0.00000 0.00001 -0.00014 -0.00014 1.98833 A39 1.91020 0.00000 0.00002 0.00004 0.00007 1.91026 A40 1.83104 0.00000 0.00003 -0.00003 0.00001 1.83104 A41 1.95317 0.00000 -0.00012 0.00000 -0.00012 1.95305 A42 1.86904 0.00001 0.00013 0.00015 0.00028 1.86932 A43 1.90387 -0.00001 0.00013 0.00000 0.00014 1.90400 A44 1.90373 0.00003 0.00011 0.00016 0.00027 1.90399 A45 1.89020 0.00000 0.00001 0.00001 0.00002 1.89021 A46 1.92822 0.00002 0.00011 0.00003 0.00014 1.92837 A47 1.90347 -0.00001 0.00002 -0.00005 -0.00004 1.90344 A48 1.92871 -0.00003 -0.00022 -0.00001 -0.00023 1.92848 A49 1.90344 0.00000 0.00002 -0.00007 -0.00006 1.90339 A50 1.90939 0.00002 0.00006 0.00010 0.00016 1.90955 D1 0.00000 0.00000 0.00002 -0.00006 -0.00004 -0.00004 D2 3.12631 0.00000 0.00002 -0.00003 -0.00002 3.12629 D3 -3.12626 0.00000 -0.00001 -0.00004 -0.00004 -3.12630 D4 0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00003 D5 3.13310 0.00000 0.00003 -0.00004 0.00000 3.13310 D6 -1.00827 0.00000 0.00001 0.00004 0.00005 -1.00823 D7 1.02927 0.00000 0.00001 0.00000 0.00002 1.02929 D8 -0.02345 0.00000 0.00006 -0.00006 0.00001 -0.02345 D9 2.11835 0.00000 0.00004 0.00002 0.00006 2.11841 D10 -2.12728 0.00000 0.00004 -0.00002 0.00003 -2.12726 D11 -3.13302 0.00000 -0.00002 0.00002 -0.00001 -3.13303 D12 1.00837 0.00000 -0.00004 -0.00002 -0.00006 1.00831 D13 -1.02936 0.00000 -0.00002 0.00007 0.00005 -1.02931 D14 0.02348 0.00000 -0.00002 -0.00001 -0.00002 0.02346 D15 -2.11831 0.00000 -0.00003 -0.00004 -0.00007 -2.11839 D16 2.12714 0.00000 -0.00001 0.00004 0.00003 2.12717 D17 -0.95659 0.00000 0.00002 0.00014 0.00017 -0.95643 D18 1.16407 0.00000 0.00001 0.00021 0.00022 1.16429 D19 -3.08788 0.00000 0.00001 0.00022 0.00023 -3.08765 D20 -3.11957 0.00000 -0.00003 0.00013 0.00010 -3.11948 D21 -0.99891 0.00000 -0.00004 0.00019 0.00015 -0.99876 D22 1.03232 0.00000 -0.00004 0.00020 0.00016 1.03248 D23 1.05221 0.00000 0.00010 0.00017 0.00027 1.05248 D24 -3.11031 0.00000 0.00009 0.00023 0.00032 -3.10999 D25 -1.07908 0.00000 0.00009 0.00024 0.00033 -1.07874 D26 0.97564 0.00000 -0.00013 0.00000 -0.00013 0.97551 D27 3.01998 -0.00001 -0.00014 -0.00014 -0.00028 3.01970 D28 -1.17157 0.00001 0.00005 -0.00002 0.00004 -1.17153 D29 3.11066 0.00000 -0.00007 0.00000 -0.00006 3.11060 D30 -1.12819 -0.00001 -0.00007 -0.00014 -0.00021 -1.12839 D31 0.96346 0.00001 0.00012 -0.00001 0.00011 0.96356 D32 -1.05249 0.00000 -0.00018 -0.00006 -0.00023 -1.05272 D33 0.99185 -0.00001 -0.00018 -0.00020 -0.00038 0.99147 D34 3.08349 0.00000 0.00001 -0.00007 -0.00006 3.08343 D35 -1.16451 -0.00001 -0.00002 0.00005 0.00003 -1.16448 D36 3.08737 0.00000 0.00003 0.00004 0.00007 3.08744 D37 0.95622 0.00000 -0.00002 0.00009 0.00007 0.95629 D38 0.99856 0.00000 -0.00006 0.00011 0.00005 0.99861 D39 -1.03274 0.00000 -0.00001 0.00009 0.00008 -1.03266 D40 3.11930 0.00000 -0.00007 0.00015 0.00009 3.11938 D41 3.10968 0.00000 0.00000 0.00005 0.00005 3.10974 D42 1.07838 0.00000 0.00005 0.00004 0.00009 1.07847 D43 -1.05277 0.00000 0.00000 0.00010 0.00009 -1.05268 D44 -0.97511 0.00000 -0.00012 0.00003 -0.00009 -0.97520 D45 -3.01945 0.00001 0.00002 0.00001 0.00002 -3.01943 D46 1.17174 0.00000 -0.00001 0.00000 -0.00001 1.17172 D47 -3.11032 0.00000 -0.00009 0.00004 -0.00005 -3.11037 D48 1.12852 0.00001 0.00005 0.00001 0.00006 1.12858 D49 -0.96348 0.00000 0.00002 0.00000 0.00002 -0.96345 D50 1.05315 0.00000 -0.00012 0.00004 -0.00008 1.05307 D51 -0.99119 0.00001 0.00002 0.00002 0.00003 -0.99116 D52 -3.08319 0.00000 -0.00001 0.00001 -0.00001 -3.08320 D53 0.00027 0.00000 -0.00001 -0.00018 -0.00019 0.00009 D54 -2.09958 0.00000 0.00000 -0.00027 -0.00026 -2.09985 D55 2.10630 -0.00001 0.00000 -0.00031 -0.00031 2.10599 D56 2.10031 0.00000 -0.00006 -0.00014 -0.00020 2.10011 D57 0.00046 0.00000 -0.00005 -0.00023 -0.00028 0.00018 D58 -2.07685 0.00000 -0.00005 -0.00028 -0.00033 -2.07717 D59 -2.10540 0.00000 -0.00004 -0.00018 -0.00022 -2.10562 D60 2.07793 0.00000 -0.00003 -0.00028 -0.00030 2.07763 D61 0.00063 -0.00001 -0.00003 -0.00032 -0.00035 0.00028 D62 -0.00039 0.00001 0.00019 -0.00002 0.00017 -0.00022 D63 -2.14138 0.00001 0.00020 0.00018 0.00038 -2.14099 D64 2.12114 0.00001 0.00009 0.00002 0.00011 2.12125 D65 2.14044 0.00000 0.00011 -0.00007 0.00004 2.14047 D66 -0.00055 0.00001 0.00013 0.00012 0.00025 -0.00030 D67 -2.02121 0.00000 0.00001 -0.00004 -0.00002 -2.02124 D68 -2.12165 0.00000 0.00012 -0.00008 0.00004 -2.12162 D69 2.02055 0.00000 0.00014 0.00012 0.00025 2.02080 D70 -0.00011 0.00000 0.00002 -0.00004 -0.00002 -0.00014 D71 1.88885 0.00000 0.00010 0.00020 0.00030 1.88916 D72 -0.20131 0.00000 0.00017 0.00017 0.00033 -0.20098 D73 -2.27947 0.00001 0.00012 0.00024 0.00037 -2.27911 D74 -1.88816 0.00000 -0.00033 -0.00023 -0.00056 -1.88872 D75 0.20223 -0.00001 -0.00040 -0.00035 -0.00075 0.20147 D76 2.28032 -0.00001 -0.00046 -0.00030 -0.00076 2.27957 D77 0.33681 0.00000 -0.00044 -0.00041 -0.00085 0.33596 D78 -1.77778 0.00002 -0.00025 -0.00042 -0.00067 -1.77845 D79 2.40617 -0.00002 -0.00040 -0.00053 -0.00093 2.40525 D80 -0.33717 0.00000 0.00053 0.00047 0.00100 -0.33617 D81 1.77713 0.00000 0.00054 0.00051 0.00105 1.77818 D82 -2.40655 0.00001 0.00049 0.00057 0.00106 -2.40548 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-6.879356D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.094 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5512 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5542 -DE/DX = 0.0 ! ! R11 R(4,15) 1.5513 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0948 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5545 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5549 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4279 -DE/DX = 0.0001 ! ! R19 R(15,22) 1.0944 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4282 -DE/DX = -0.0001 ! ! R21 R(16,23) 1.0943 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4127 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4126 -DE/DX = 0.0 ! ! R24 R(19,20) 1.1024 -DE/DX = 0.0001 ! ! R25 R(19,21) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4115 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.885 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.6975 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4081 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.8911 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6949 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.7402 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.0552 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3378 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.7388 -DE/DX = 0.0 ! ! A11 A(7,3,16) 109.9293 -DE/DX = 0.0 ! ! A12 A(12,3,16) 108.8758 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.7428 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.0633 -DE/DX = 0.0 ! ! A15 A(1,4,15) 106.351 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.7335 -DE/DX = 0.0 ! ! A17 A(8,4,15) 109.9287 -DE/DX = 0.0 ! ! A18 A(9,4,15) 108.8576 -DE/DX = 0.0 ! ! A19 A(4,9,10) 108.9853 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.9994 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.4844 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9431 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.94 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.4175 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4878 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.9748 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.0156 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9402 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.4141 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9371 -DE/DX = 0.0 ! ! A31 A(4,15,16) 109.5097 -DE/DX = 0.0 ! ! A32 A(4,15,17) 113.9243 -DE/DX = 0.0 ! ! A33 A(4,15,22) 109.4456 -DE/DX = 0.0 ! ! A34 A(16,15,17) 104.9215 -DE/DX = 0.0 ! ! A35 A(16,15,22) 111.899 -DE/DX = 0.0 ! ! A36 A(17,15,22) 107.1081 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.5226 -DE/DX = 0.0 ! ! A38 A(3,16,18) 113.9311 -DE/DX = 0.0 ! ! A39 A(3,16,23) 109.4463 -DE/DX = 0.0 ! ! A40 A(15,16,18) 104.9108 -DE/DX = 0.0 ! ! A41 A(15,16,23) 111.9086 -DE/DX = 0.0 ! ! A42 A(18,16,23) 107.0882 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.0835 -DE/DX = 0.0 ! ! A44 A(16,18,19) 109.0756 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.3002 -DE/DX = 0.0 ! ! A46 A(17,19,20) 110.4792 -DE/DX = 0.0 ! ! A47 A(17,19,21) 109.061 -DE/DX = 0.0 ! ! A48 A(18,19,20) 110.5071 -DE/DX = 0.0 ! ! A49 A(18,19,21) 109.0593 -DE/DX = 0.0 ! ! A50 A(20,19,21) 109.4 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.1245 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.1213 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0032 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.5137 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.7699 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) 58.9731 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -1.3437 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 121.3728 -DE/DX = 0.0 ! ! D10 D(5,1,4,15) -121.8843 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.5088 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7755 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -58.9778 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 1.3453 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -121.3704 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 121.8763 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.8088 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.6962 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.9227 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7384 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.2335 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.1476 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 60.2874 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -178.2076 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -61.8265 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 55.9002 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 173.0319 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -67.1258 -DE/DX = 0.0 ! ! D29 D(7,3,16,15) 178.2279 -DE/DX = 0.0 ! ! D30 D(7,3,16,18) -64.6403 -DE/DX = 0.0 ! ! D31 D(7,3,16,23) 55.202 -DE/DX = 0.0 ! ! D32 D(12,3,16,15) -60.303 -DE/DX = 0.0 ! ! D33 D(12,3,16,18) 56.8288 -DE/DX = 0.0 ! ! D34 D(12,3,16,23) 176.6711 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) -66.7216 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) 176.8933 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7875 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) 57.2133 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) -59.1717 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7225 -DE/DX = 0.0 ! ! D41 D(15,4,9,10) 178.1717 -DE/DX = 0.0 ! ! D42 D(15,4,9,11) 61.7867 -DE/DX = 0.0 ! ! D43 D(15,4,9,12) -60.3192 -DE/DX = 0.0 ! ! D44 D(1,4,15,16) -55.8696 -DE/DX = 0.0 ! ! D45 D(1,4,15,17) -173.0017 -DE/DX = 0.0 ! ! D46 D(1,4,15,22) 67.1356 -DE/DX = 0.0 ! ! D47 D(8,4,15,16) -178.2083 -DE/DX = 0.0 ! ! D48 D(8,4,15,17) 64.6595 -DE/DX = 0.0 ! ! D49 D(8,4,15,22) -55.2031 -DE/DX = 0.0 ! ! D50 D(9,4,15,16) 60.341 -DE/DX = 0.0 ! ! D51 D(9,4,15,17) -56.7911 -DE/DX = 0.0 ! ! D52 D(9,4,15,22) -176.6538 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0156 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.2972 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.682 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.3391 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0263 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.9945 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.6305 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 119.0567 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0359 -DE/DX = 0.0 ! ! D62 D(4,15,16,3) -0.0226 -DE/DX = 0.0 ! ! D63 D(4,15,16,18) -122.692 -DE/DX = 0.0 ! ! D64 D(4,15,16,23) 121.5326 -DE/DX = 0.0 ! ! D65 D(17,15,16,3) 122.6379 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) -0.0315 -DE/DX = 0.0 ! ! D67 D(17,15,16,23) -115.8068 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -121.5618 -DE/DX = 0.0 ! ! D69 D(22,15,16,18) 115.7688 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0065 -DE/DX = 0.0 ! ! D71 D(4,15,17,19) 108.2233 -DE/DX = 0.0 ! ! D72 D(16,15,17,19) -11.5342 -DE/DX = 0.0 ! ! D73 D(22,15,17,19) -130.6042 -DE/DX = 0.0 ! ! D74 D(3,16,18,19) -108.1834 -DE/DX = 0.0 ! ! D75 D(15,16,18,19) 11.5867 -DE/DX = 0.0 ! ! D76 D(23,16,18,19) 130.6529 -DE/DX = 0.0 ! ! D77 D(15,17,19,18) 19.298 -DE/DX = 0.0 ! ! D78 D(15,17,19,20) -101.8596 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) 137.8636 -DE/DX = 0.0 ! ! D80 D(16,18,19,17) -19.3183 -DE/DX = 0.0 ! ! D81 D(16,18,19,20) 101.822 -DE/DX = 0.0 ! ! D82 D(16,18,19,21) -137.885 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326111 0.531922 0.231745 2 6 0 0.610432 -0.621850 0.850082 3 6 0 -0.025302 -1.843262 0.219217 4 6 0 -0.575240 0.388774 -0.976859 5 1 0 0.711345 1.498586 0.545577 6 1 0 1.252848 -0.699167 1.723385 7 1 0 0.217599 -2.768409 0.750289 8 1 0 -0.796480 1.347420 -1.455403 9 6 0 0.112140 -0.580545 -1.978542 10 1 0 1.021496 -0.108605 -2.363686 11 1 0 -0.552177 -0.738819 -2.834275 12 6 0 0.442226 -1.919387 -1.260926 13 1 0 1.517770 -2.121038 -1.284499 14 1 0 -0.051833 -2.766371 -1.747975 15 6 0 -1.887576 -0.263608 -0.468139 16 6 0 -1.557426 -1.602695 0.249810 17 8 0 -2.798644 -0.619116 -1.508524 18 8 0 -2.313192 -2.591404 -0.450871 19 6 0 -2.823198 -2.025424 -1.640373 20 1 0 -2.221055 -2.342055 -2.507826 21 1 0 -3.860494 -2.354267 -1.777403 22 1 0 -2.409868 0.435575 0.192155 23 1 0 -1.906200 -1.606684 1.287053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339541 0.000000 3 C 2.401072 1.514593 0.000000 4 C 1.514479 2.401018 2.591334 0.000000 5 H 1.086893 2.144565 3.437602 2.281402 0.000000 6 H 2.144624 1.086893 2.281478 3.437563 2.551583 7 H 3.342581 2.184489 1.094046 3.685029 4.300342 8 H 2.184426 3.342557 3.685040 1.094054 2.510042 9 C 2.483693 2.872475 2.538403 1.554168 3.324606 10 H 2.762262 3.280350 3.282714 2.172611 3.338123 11 H 3.433169 3.865207 3.289561 2.173015 4.245688 12 C 2.872362 2.483596 1.554093 2.538412 3.875360 13 H 3.279824 2.761750 2.172417 3.282451 4.135357 14 H 3.865342 3.433287 2.173173 3.289911 4.902314 15 C 2.454204 2.847119 2.536893 1.551330 3.299597 16 C 2.846863 2.453975 1.551197 2.536800 3.853926 17 O 3.757329 4.145459 3.489277 2.498407 4.585195 18 O 4.145726 3.757552 2.498635 3.489785 5.183508 19 C 4.467995 4.467907 3.364443 3.364805 5.448854 20 H 4.717313 4.717199 3.536508 3.536947 5.716009 21 H 5.467579 5.467552 4.353885 4.354083 6.414236 22 H 2.737960 3.266990 3.298482 2.175924 3.316152 23 H 3.266576 2.737568 2.175780 3.298272 4.128442 6 7 8 9 10 6 H 0.000000 7 H 2.510064 0.000000 8 H 4.300344 4.778439 0.000000 9 C 3.875506 3.499199 2.194610 0.000000 10 H 4.135992 4.173446 2.500004 1.094527 0.000000 11 H 4.902240 4.190572 2.512641 1.094827 1.759281 12 C 3.324479 2.194603 3.499177 1.554486 2.197854 13 H 3.337554 2.499979 4.173148 2.197865 2.336840 14 H 4.245688 2.512751 4.190868 2.204061 2.931698 15 C 3.854187 3.491469 2.181878 2.525992 3.475604 16 C 3.299307 2.181761 3.491414 2.966108 3.964026 17 O 5.183265 4.338136 2.806910 2.948741 3.947834 18 O 4.585258 2.806959 4.338644 3.501367 4.576384 19 C 5.448667 3.938748 3.939273 3.289110 4.356495 20 H 5.715788 4.091958 4.092582 2.971003 3.939950 21 H 6.414136 4.815764 4.816051 4.355270 5.405604 22 H 4.128897 4.180982 2.479703 3.479217 4.313086 23 H 3.315654 2.479565 4.180821 3.973760 4.913607 11 12 13 14 15 11 H 0.000000 12 C 2.204088 0.000000 13 H 2.932067 1.094538 0.000000 14 H 2.354010 1.094848 1.759238 0.000000 15 C 2.758209 2.966158 3.963947 3.357343 0.000000 16 C 3.356843 2.526109 3.475574 2.759003 1.554865 17 O 2.611238 3.500750 4.575740 3.494713 1.427877 18 O 3.494834 2.949598 3.948728 2.612821 2.366449 19 C 2.870243 3.289106 4.356580 2.870722 2.313766 20 H 2.337112 2.970938 3.940074 2.337293 2.931121 21 H 3.830355 4.355372 5.405837 3.831004 3.158707 22 H 3.740254 3.973881 4.913565 4.424578 1.094365 23 H 4.424016 3.479236 4.312889 3.740981 2.210180 16 17 18 19 20 16 C 0.000000 17 O 2.366388 0.000000 18 O 1.428174 2.290026 0.000000 19 C 2.313799 1.412689 1.412570 0.000000 20 H 2.931145 2.073821 2.074061 1.102410 0.000000 21 H 3.158888 2.051968 2.051844 1.096767 1.794834 22 H 2.210097 2.038586 3.096035 3.096049 3.878245 23 H 1.094318 3.096288 2.038552 3.096134 3.878274 21 22 23 21 H 0.000000 22 H 3.710350 0.000000 23 H 3.710665 2.371351 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 2.018197 -0.669357 -0.670304 2 6 0 2.018076 0.670183 -0.669788 3 6 0 0.797148 1.295705 -0.027877 4 6 0 0.797508 -1.295628 -0.028939 5 1 0 2.823292 -1.275101 -1.078022 6 1 0 2.822980 1.276482 -1.077055 7 1 0 0.821199 2.389264 -0.049920 8 1 0 0.821810 -2.389175 -0.051756 9 6 0 0.702245 -0.777790 1.433322 10 1 0 1.549196 -1.169195 2.005568 11 1 0 -0.206560 -1.177738 1.894585 12 6 0 0.702271 0.776696 1.433914 13 1 0 1.549506 1.167645 2.006074 14 1 0 -0.206268 1.176271 1.896070 15 6 0 -0.428728 -0.777244 -0.825335 16 6 0 -0.428633 0.777621 -0.824909 17 8 0 -1.685910 -1.144993 -0.256930 18 8 0 -1.686407 1.145032 -0.256847 19 6 0 -2.289401 -0.000059 0.309297 20 1 0 -2.165096 -0.000362 1.404676 21 1 0 -3.358378 -0.000245 0.063964 22 1 0 -0.402755 -1.185134 -1.840513 23 1 0 -0.402498 1.186216 -1.839748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110574 1.1809453 1.0822392 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15184 -19.15183 -10.27625 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18531 -10.18447 -10.18260 Alpha occ. eigenvalues -- -10.18242 -1.08210 -0.99182 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74955 -0.74119 -0.64162 -0.61845 -0.59221 Alpha occ. eigenvalues -- -0.58779 -0.52792 -0.50963 -0.49771 -0.48524 Alpha occ. eigenvalues -- -0.44841 -0.43788 -0.43324 -0.40531 -0.40504 Alpha occ. eigenvalues -- -0.39500 -0.38606 -0.37599 -0.35192 -0.33604 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29994 -0.26217 -0.26131 Alpha occ. eigenvalues -- -0.23777 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10907 0.13086 Alpha virt. eigenvalues -- 0.13591 0.14068 0.14496 0.15472 0.17189 Alpha virt. eigenvalues -- 0.17329 0.17610 0.20200 0.20529 0.21060 Alpha virt. eigenvalues -- 0.22033 0.22375 0.22759 0.23990 0.24683 Alpha virt. eigenvalues -- 0.25520 0.28057 0.31697 0.34530 0.39847 Alpha virt. eigenvalues -- 0.42230 0.48772 0.50024 0.51631 0.53850 Alpha virt. eigenvalues -- 0.55201 0.55505 0.56425 0.59580 0.59594 Alpha virt. eigenvalues -- 0.61126 0.62248 0.63526 0.64067 0.66709 Alpha virt. eigenvalues -- 0.67520 0.67868 0.71090 0.71148 0.76829 Alpha virt. eigenvalues -- 0.78473 0.80788 0.81101 0.82509 0.83157 Alpha virt. eigenvalues -- 0.84533 0.84832 0.85262 0.86462 0.86755 Alpha virt. eigenvalues -- 0.88022 0.89909 0.91606 0.92078 0.93404 Alpha virt. eigenvalues -- 0.94103 0.94859 0.96370 1.02705 1.03186 Alpha virt. eigenvalues -- 1.08790 1.10636 1.11235 1.16029 1.17459 Alpha virt. eigenvalues -- 1.19811 1.21360 1.25616 1.30453 1.33022 Alpha virt. eigenvalues -- 1.37339 1.39216 1.48483 1.48902 1.53231 Alpha virt. eigenvalues -- 1.58349 1.60911 1.62621 1.63879 1.67127 Alpha virt. eigenvalues -- 1.69918 1.71224 1.74343 1.76606 1.77141 Alpha virt. eigenvalues -- 1.78108 1.83563 1.83722 1.87126 1.90587 Alpha virt. eigenvalues -- 1.92548 1.93270 1.99701 2.01105 2.01487 Alpha virt. eigenvalues -- 2.02193 2.05135 2.05690 2.07274 2.09671 Alpha virt. eigenvalues -- 2.12512 2.12970 2.18752 2.21050 2.21583 Alpha virt. eigenvalues -- 2.24426 2.26296 2.31044 2.36655 2.37330 Alpha virt. eigenvalues -- 2.39144 2.41206 2.44097 2.46287 2.46855 Alpha virt. eigenvalues -- 2.48831 2.54472 2.57265 2.62362 2.66994 Alpha virt. eigenvalues -- 2.67635 2.69539 2.70678 2.72705 2.77725 Alpha virt. eigenvalues -- 2.82093 2.82558 2.86895 2.89875 2.92703 Alpha virt. eigenvalues -- 2.99058 3.15548 4.01820 4.17452 4.21424 Alpha virt. eigenvalues -- 4.26812 4.27424 4.41470 4.42806 4.56029 Alpha virt. eigenvalues -- 4.56461 4.71278 5.03146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978333 0.654512 -0.051465 0.345804 0.366290 -0.047062 2 C 0.654512 4.978529 0.345749 -0.051457 -0.047076 0.366285 3 C -0.051465 0.345749 5.070639 0.009546 0.005507 -0.041990 4 C 0.345804 -0.051457 0.009546 5.070754 -0.041993 0.005507 5 H 0.366290 -0.047076 0.005507 -0.041993 0.592981 -0.006582 6 H -0.047062 0.366285 -0.041990 0.005507 -0.006582 0.592962 7 H 0.006779 -0.035308 0.370088 -0.000012 -0.000131 -0.005885 8 H -0.035312 0.006780 -0.000013 0.370080 -0.005886 -0.000131 9 C -0.025724 -0.033387 -0.039833 0.345634 0.003486 -0.000175 10 H -0.004803 0.002122 0.001616 -0.030469 0.000493 -0.000003 11 H 0.005137 0.000880 0.001503 -0.033537 -0.000181 0.000019 12 C -0.033380 -0.025727 0.345666 -0.039851 -0.000176 0.003485 13 H 0.002124 -0.004811 -0.030485 0.001613 -0.000003 0.000494 14 H 0.000880 0.005137 -0.033515 0.001509 0.000019 -0.000181 15 C -0.033682 -0.017404 -0.048247 0.347017 0.002219 0.000008 16 C -0.017398 -0.033683 0.347009 -0.048253 0.000008 0.002219 17 O 0.002473 0.000846 -0.001101 -0.045151 -0.000051 0.000003 18 O 0.000845 0.002473 -0.045109 -0.001094 0.000003 -0.000051 19 C -0.000127 -0.000127 0.001048 0.001058 0.000001 0.000001 20 H -0.000111 -0.000111 0.002694 0.002693 0.000000 0.000000 21 H 0.000015 0.000015 -0.000425 -0.000425 0.000000 0.000000 22 H 0.002424 0.001582 0.003270 -0.063389 0.000333 0.000010 23 H 0.001578 0.002419 -0.063370 0.003268 0.000010 0.000335 7 8 9 10 11 12 1 C 0.006779 -0.035312 -0.025724 -0.004803 0.005137 -0.033380 2 C -0.035308 0.006780 -0.033387 0.002122 0.000880 -0.025727 3 C 0.370088 -0.000013 -0.039833 0.001616 0.001503 0.345666 4 C -0.000012 0.370080 0.345634 -0.030469 -0.033537 -0.039851 5 H -0.000131 -0.005886 0.003486 0.000493 -0.000181 -0.000176 6 H -0.005885 -0.000131 -0.000175 -0.000003 0.000019 0.003485 7 H 0.610112 0.000000 0.005163 -0.000145 -0.000134 -0.040584 8 H 0.000000 0.610127 -0.040584 -0.002394 -0.001200 0.005163 9 C 0.005163 -0.040584 5.086328 0.368598 0.362096 0.357686 10 H -0.000145 -0.002394 0.368598 0.591172 -0.035717 -0.030337 11 H -0.000134 -0.001200 0.362096 -0.035717 0.587371 -0.032820 12 C -0.040584 0.005163 0.357686 -0.030337 -0.032820 5.086264 13 H -0.002392 -0.000145 -0.030333 -0.010647 0.004164 0.368599 14 H -0.001204 -0.000134 -0.032826 0.004163 -0.010004 0.362097 15 C 0.005515 -0.036970 -0.025765 0.004505 -0.009882 -0.024548 16 C -0.036977 0.005516 -0.024560 0.000200 0.002526 -0.025769 17 O -0.000074 0.000842 -0.001616 0.000156 0.009448 0.000880 18 O 0.000841 -0.000074 0.000876 -0.000019 -0.000386 -0.001597 19 C -0.000361 -0.000360 0.000589 0.000016 -0.000487 0.000595 20 H 0.000073 0.000073 -0.001141 0.000023 0.000191 -0.001145 21 H -0.000002 -0.000002 0.000148 -0.000002 0.000120 0.000148 22 H -0.000168 -0.004990 0.006114 -0.000159 0.000255 0.000109 23 H -0.004990 -0.000168 0.000109 0.000008 -0.000040 0.006114 13 14 15 16 17 18 1 C 0.002124 0.000880 -0.033682 -0.017398 0.002473 0.000845 2 C -0.004811 0.005137 -0.017404 -0.033683 0.000846 0.002473 3 C -0.030485 -0.033515 -0.048247 0.347009 -0.001101 -0.045109 4 C 0.001613 0.001509 0.347017 -0.048253 -0.045151 -0.001094 5 H -0.000003 0.000019 0.002219 0.000008 -0.000051 0.000003 6 H 0.000494 -0.000181 0.000008 0.002219 0.000003 -0.000051 7 H -0.002392 -0.001204 0.005515 -0.036977 -0.000074 0.000841 8 H -0.000145 -0.000134 -0.036970 0.005516 0.000842 -0.000074 9 C -0.030333 -0.032826 -0.025765 -0.024560 -0.001616 0.000876 10 H -0.010647 0.004163 0.004505 0.000200 0.000156 -0.000019 11 H 0.004164 -0.010004 -0.009882 0.002526 0.009448 -0.000386 12 C 0.368599 0.362097 -0.024548 -0.025769 0.000880 -0.001597 13 H 0.591189 -0.035725 0.000199 0.004508 -0.000019 0.000155 14 H -0.035725 0.587415 0.002521 -0.009861 -0.000387 0.009410 15 C 0.000199 0.002521 4.895948 0.330846 0.227135 -0.032064 16 C 0.004508 -0.009861 0.330846 4.896124 -0.032077 0.227078 17 O -0.000019 -0.000387 0.227135 -0.032077 8.257493 -0.048541 18 O 0.000155 0.009410 -0.032064 0.227078 -0.048541 8.257422 19 C 0.000016 -0.000480 -0.057821 -0.057817 0.264136 0.264210 20 H 0.000023 0.000193 0.001990 0.001976 -0.053484 -0.053441 21 H -0.000002 0.000119 0.002848 0.002857 -0.033511 -0.033529 22 H 0.000008 -0.000040 0.375372 -0.036455 -0.042477 0.002698 23 H -0.000159 0.000253 -0.036430 0.375377 0.002701 -0.042465 19 20 21 22 23 1 C -0.000127 -0.000111 0.000015 0.002424 0.001578 2 C -0.000127 -0.000111 0.000015 0.001582 0.002419 3 C 0.001048 0.002694 -0.000425 0.003270 -0.063370 4 C 0.001058 0.002693 -0.000425 -0.063389 0.003268 5 H 0.000001 0.000000 0.000000 0.000333 0.000010 6 H 0.000001 0.000000 0.000000 0.000010 0.000335 7 H -0.000361 0.000073 -0.000002 -0.000168 -0.004990 8 H -0.000360 0.000073 -0.000002 -0.004990 -0.000168 9 C 0.000589 -0.001141 0.000148 0.006114 0.000109 10 H 0.000016 0.000023 -0.000002 -0.000159 0.000008 11 H -0.000487 0.000191 0.000120 0.000255 -0.000040 12 C 0.000595 -0.001145 0.000148 0.000109 0.006114 13 H 0.000016 0.000023 -0.000002 0.000008 -0.000159 14 H -0.000480 0.000193 0.000119 -0.000040 0.000253 15 C -0.057821 0.001990 0.002848 0.375372 -0.036430 16 C -0.057817 0.001976 0.002857 -0.036455 0.375377 17 O 0.264136 -0.053484 -0.033511 -0.042477 0.002701 18 O 0.264210 -0.053441 -0.033529 0.002698 -0.042465 19 C 4.642352 0.352746 0.373274 0.005705 0.005707 20 H 0.352746 0.701724 -0.073344 -0.000609 -0.000609 21 H 0.373274 -0.073344 0.617300 0.000243 0.000242 22 H 0.005705 -0.000609 0.000243 0.614964 -0.006023 23 H 0.005707 -0.000609 0.000242 -0.006023 0.614861 Mulliken charges: 1 1 C -0.118132 2 C -0.118240 3 C -0.148786 4 C -0.148852 5 H 0.130728 6 H 0.130731 7 H 0.129797 8 H 0.129782 9 C -0.280886 10 H 0.141622 11 H 0.150680 12 C -0.280873 13 H 0.141627 14 H 0.150644 15 C 0.126689 16 C 0.126607 17 O -0.507625 18 O -0.507641 19 C 0.206127 20 H 0.119594 21 H 0.143912 22 H 0.141223 23 H 0.141271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012596 2 C 0.012491 3 C -0.018990 4 C -0.019069 9 C 0.011416 12 C 0.011399 15 C 0.267913 16 C 0.267879 17 O -0.507625 18 O -0.507641 19 C 0.469633 Electronic spatial extent (au): = 1323.8483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3968 Y= 0.0003 Z= 0.1119 Tot= 1.4012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4648 YY= -66.6803 ZZ= -63.4998 XY= 0.0020 XZ= -2.2604 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4168 YY= -1.7986 ZZ= 1.3818 XY= 0.0020 XZ= -2.2604 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0398 YYY= 0.0050 ZZZ= -2.8531 XYY= 8.7967 XXY= -0.0049 XXZ= 1.6206 XZZ= -5.9650 YZZ= -0.0004 YYZ= -2.2171 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4787 YYYY= -446.1602 ZZZZ= -383.3372 XXXY= 0.0166 XXXZ= -18.4098 YYYX= 0.0056 YYYZ= -0.0018 ZZZX= 7.7458 ZZZY= 0.0018 XXYY= -234.1509 XXZZ= -209.5871 YYZZ= -135.8130 XXYZ= 0.0009 YYXZ= -4.1000 ZZXY= -0.0043 N-N= 6.768489787370D+02 E-N=-2.518890484037D+03 KE= 4.960157969962D+02 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\23-Nov-20 16\0\\# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\ Title Card Required\\0,1\C,0.3261107893,0.5319216934,0.2317445102\C,0. 6104318111,-0.6218502579,0.8500815009\C,-0.0253023546,-1.8432617169,0. 2192174737\C,-0.5752397695,0.3887735201,-0.9768589377\H,0.7113450349,1 .4985861656,0.5455765456\H,1.2528483515,-0.6991666179,1.7233847938\H,0 .217598674,-2.7684091876,0.7502892149\H,-0.7964804534,1.3474195777,-1. 4554031921\C,0.1121403628,-0.5805448808,-1.9785421204\H,1.0214957309,- 0.1086049238,-2.3636855531\H,-0.5521765079,-0.7388186192,-2.834275482\ C,0.4422260958,-1.9193869664,-1.2609263312\H,1.5177699117,-2.121038350 9,-1.2844989284\H,-0.0518330567,-2.7663711635,-1.7479746487\C,-1.88757 64858,-0.2636084274,-0.4681391634\C,-1.5574261665,-1.6026954417,0.2498 099859\O,-2.7986444835,-0.6191156336,-1.5085242205\O,-2.3131920073,-2. 5914042722,-0.4508708868\C,-2.823198043,-2.0254236164,-1.6403726186\H, -2.2210546156,-2.3420550213,-2.5078262226\H,-3.8604940202,-2.354267488 5,-1.7774029104\H,-2.4098675162,0.4355754949,0.192155269\H,-1.90619992 18,-1.6066836959,1.2870526319\\Version=ES64L-G09RevD.01\State=1-A\HF=- 500.5848802\RMSD=8.298e-09\RMSF=2.909e-05\Dipole=0.4961964,0.1963492,0 .1384145\Quadrupole=-0.932551,-0.403288,1.335839,0.3855815,0.5356981,1 .5652656\PG=C01 [X(C9H12O2)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 39 minutes 41.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 23 14:32:18 2016.