Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040970/Gau-103677.inp" -scrdir="/home/scan-user-1/run/10040970/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 103678. 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 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.490121.cx1/rwf ------------------------------------------------------------------- # opt freq 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 -0.60059 0.67031 1.46993 C -0.72383 1.30234 0.09923 C -0.72425 -1.3024 0.09854 C -0.60051 -0.67112 1.46951 H -0.52247 1.309 2.33506 H -0.52259 -1.31029 2.33434 C 0.42778 0.7795 -0.80235 H 0.40478 1.23404 -1.81049 C 0.42765 -0.77908 -0.80269 H 0.40502 -1.2331 -1.81102 H -0.70695 -2.40846 0.14376 H -0.7071 2.4084 0.14516 C -2.04041 -0.77304 -0.53673 H -2.15638 -1.16472 -1.56106 H -2.90199 -1.15584 0.03852 C -2.0403 0.77353 -0.53611 H -2.15681 1.16612 -1.55998 H -2.90151 1.15602 0.04009 O 1.72261 1.15207 -0.28304 O 1.7222 -1.15218 -0.2828 C 2.32609 -0.00011 0.33461 H 3.38841 -0.00021 0.05674 H 2.10928 0.00025 1.41199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5532 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,9) 1.5534 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5544 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1061 estimate D2E/DX2 ! ! R13 R(7,9) 1.5586 estimate D2E/DX2 ! ! R14 R(7,19) 1.444 estimate D2E/DX2 ! ! R15 R(9,10) 1.1061 estimate D2E/DX2 ! ! R16 R(9,20) 1.4441 estimate D2E/DX2 ! ! R17 R(13,14) 1.1028 estimate D2E/DX2 ! ! R18 R(13,15) 1.1044 estimate D2E/DX2 ! ! R19 R(13,16) 1.5466 estimate D2E/DX2 ! ! R20 R(16,17) 1.1027 estimate D2E/DX2 ! ! R21 R(16,18) 1.1045 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4398 estimate D2E/DX2 ! ! R24 R(21,22) 1.0981 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6489 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0075 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3436 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9386 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2194 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2699 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4367 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0316 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.6914 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9172 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2219 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2906 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4065 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0249 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7261 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6538 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3385 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0077 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.0429 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6754 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6693 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2509 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9105 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9616 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6836 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0518 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6446 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2479 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9641 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.9162 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3471 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2469 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8972 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1805 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.828 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2706 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9022 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.356 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2271 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8319 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2702 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1824 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8828 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.883 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2929 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2774 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7301 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2886 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7486 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0361 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6821 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.2929 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6756 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.2923 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.6814 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.35 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0243 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.991 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9965 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0188 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2516 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.769 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.15 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.5747 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4459 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5269 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.5877 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.3917 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.3107 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7644 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2939 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3326 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5286 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.0009 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3745 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1212 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3493 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0242 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.7099 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3042 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2691 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.745 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6401 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3458 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.7842 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.227 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1284 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4299 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.5813 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.5172 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.3869 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.6019 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.2995 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.249 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3732 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7335 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.974 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3518 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5415 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.355 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0227 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1295 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0086 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.768 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.0644 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7343 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0251 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1927 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.1051 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1355 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0321 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.926 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1135 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8368 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.9774 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.7839 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.061 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0169 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2645 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.4515 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2136 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.034 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.318 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.5068 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2456 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0384 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.326 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.8555 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.2819 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.3031 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.8249 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.2926 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 -0.600588 0.670313 1.469933 2 6 0 -0.723832 1.302342 0.099226 3 6 0 -0.724253 -1.302400 0.098537 4 6 0 -0.600509 -0.671124 1.469507 5 1 0 -0.522469 1.308999 2.335059 6 1 0 -0.522591 -1.310294 2.334339 7 6 0 0.427781 0.779499 -0.802351 8 1 0 0.404775 1.234039 -1.810490 9 6 0 0.427654 -0.779078 -0.802694 10 1 0 0.405016 -1.233095 -1.811015 11 1 0 -0.706945 -2.408458 0.143762 12 1 0 -0.707102 2.408398 0.145155 13 6 0 -2.040414 -0.773037 -0.536733 14 1 0 -2.156380 -1.164719 -1.561059 15 1 0 -2.901986 -1.155838 0.038516 16 6 0 -2.040298 0.773533 -0.536105 17 1 0 -2.156805 1.166118 -1.559979 18 1 0 -2.901506 1.156024 0.040086 19 8 0 1.722614 1.152074 -0.283039 20 8 0 1.722200 -1.152178 -0.282795 21 6 0 2.326090 -0.000112 0.334610 22 1 0 3.388408 -0.000208 0.056744 23 1 0 2.109285 0.000246 1.411989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514426 0.000000 3 C 2.405747 2.604742 0.000000 4 C 1.341437 2.405711 1.514391 0.000000 5 H 1.078177 2.244892 3.444148 2.162443 0.000000 6 H 2.162426 3.444139 2.244892 1.078213 2.619293 7 C 2.496545 1.553196 2.544226 2.884966 3.320646 8 H 3.477027 2.219332 3.369364 3.924108 4.248644 9 C 2.884935 2.543951 1.553375 2.496331 3.886939 10 H 3.924133 3.369237 2.219559 3.476883 4.951000 11 H 3.353934 3.711106 1.107118 2.187980 4.319178 12 H 2.187995 1.107136 3.711130 3.353912 2.457325 13 C 2.860606 2.538706 1.554372 2.471581 3.858266 14 H 3.869721 3.300777 2.196407 3.442194 4.895782 15 H 3.268060 3.284918 2.183484 2.753085 4.124516 16 C 2.471357 1.554467 2.538551 2.860508 3.291521 17 H 3.442092 2.196572 3.300979 3.869793 4.226439 18 H 2.752199 2.183385 3.284463 3.267461 3.309096 19 O 2.949961 2.480686 3.486718 3.434002 3.452457 20 O 3.433493 3.486213 2.480547 2.949060 4.236637 21 C 3.209965 3.324728 3.325098 3.209864 3.718851 22 H 4.284716 4.313810 4.314097 4.284564 4.711656 23 H 2.792089 3.383098 3.383930 2.792316 3.080750 6 7 8 9 10 6 H 0.000000 7 C 3.887064 0.000000 8 H 4.951085 1.106110 0.000000 9 C 3.320562 1.558577 2.251403 0.000000 10 H 4.248573 2.251323 2.467134 1.106054 0.000000 11 H 2.457352 3.513659 4.280515 2.199539 2.537536 12 H 4.319171 2.199782 2.537703 3.513701 4.280640 13 C 3.291730 2.927953 3.410243 2.482364 2.795635 14 H 4.226652 3.321673 3.517921 2.720490 2.574471 15 H 3.310012 3.942072 4.479398 3.454864 3.789854 16 C 3.858137 2.482405 2.795444 2.927876 3.410500 17 H 4.895813 2.720948 2.574696 3.322152 3.518831 18 H 4.123780 3.454797 3.789751 3.941853 4.479682 19 O 4.237319 1.443984 2.019040 2.382501 3.124069 20 O 3.451591 2.382611 3.124659 1.444073 2.019153 21 C 3.718935 2.346071 3.133055 2.346126 3.132807 22 H 4.711653 3.179827 3.729879 3.179833 3.729499 23 H 3.081398 2.887558 3.848632 2.887914 3.848820 11 12 13 14 15 11 H 0.000000 12 H 4.816856 0.000000 13 C 2.217164 3.516279 0.000000 14 H 2.560110 4.216484 1.102772 0.000000 15 H 2.529494 4.187203 1.104425 1.764836 0.000000 16 C 3.516407 2.216824 1.546570 2.195638 2.189787 17 H 4.216921 2.559762 2.195655 2.330837 2.915812 18 H 4.187168 2.528812 2.189858 2.916286 2.311863 19 O 4.331548 2.768613 4.234477 4.695472 5.178492 20 O 2.767840 4.331553 3.790184 4.083809 4.635337 21 C 3.877609 3.877766 4.519182 5.004239 5.362476 22 H 4.751753 4.752094 5.515577 5.892202 6.395691 23 H 3.916811 3.916133 4.649246 5.328420 5.323138 16 17 18 19 20 16 C 0.000000 17 H 1.102731 0.000000 18 H 1.104525 1.764905 0.000000 19 O 3.790362 4.084197 4.635398 0.000000 20 O 4.234256 4.695996 5.177906 2.304252 0.000000 21 C 4.519072 5.004589 5.362010 1.439863 1.439836 22 H 5.515523 5.892665 6.395324 2.053795 2.053916 23 H 4.648880 5.328356 5.322214 2.085508 2.085715 21 22 23 21 C 0.000000 22 H 1.098057 0.000000 23 H 1.098977 1.863557 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600588 0.670313 1.469933 2 6 0 -0.723832 1.302342 0.099226 3 6 0 -0.724253 -1.302400 0.098537 4 6 0 -0.600509 -0.671124 1.469507 5 1 0 -0.522469 1.308999 2.335059 6 1 0 -0.522591 -1.310294 2.334339 7 6 0 0.427781 0.779499 -0.802351 8 1 0 0.404775 1.234039 -1.810490 9 6 0 0.427654 -0.779078 -0.802694 10 1 0 0.405016 -1.233095 -1.811015 11 1 0 -0.706945 -2.408458 0.143762 12 1 0 -0.707102 2.408398 0.145155 13 6 0 -2.040414 -0.773037 -0.536733 14 1 0 -2.156380 -1.164719 -1.561059 15 1 0 -2.901986 -1.155838 0.038516 16 6 0 -2.040298 0.773533 -0.536105 17 1 0 -2.156805 1.166118 -1.559979 18 1 0 -2.901506 1.156024 0.040086 19 8 0 1.722614 1.152074 -0.283039 20 8 0 1.722200 -1.152178 -0.282795 21 6 0 2.326090 -0.000112 0.334610 22 1 0 3.388408 -0.000208 0.056744 23 1 0 2.109285 0.000246 1.411989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270945 1.1690038 1.0615275 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 673.4042642435 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= 8.88D-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) = -500.580899955 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14338 -19.14337 -10.27059 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06227 -0.97503 -0.86204 -0.74931 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63566 -0.60872 -0.59302 Alpha occ. eigenvalues -- -0.59200 -0.52571 -0.49652 -0.49607 -0.47691 Alpha occ. eigenvalues -- -0.46107 -0.43037 -0.42457 -0.41245 -0.39980 Alpha occ. eigenvalues -- -0.38816 -0.38001 -0.37525 -0.34914 -0.34168 Alpha occ. eigenvalues -- -0.31704 -0.30649 -0.30443 -0.26324 -0.25404 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01466 0.07641 0.09037 0.11846 0.12090 Alpha virt. eigenvalues -- 0.13803 0.13863 0.14090 0.15924 0.16035 Alpha virt. eigenvalues -- 0.16435 0.18112 0.18346 0.19329 0.20305 Alpha virt. eigenvalues -- 0.20975 0.22029 0.22513 0.23262 0.23916 Alpha virt. eigenvalues -- 0.25368 0.28712 0.30583 0.34321 0.40800 Alpha virt. eigenvalues -- 0.41239 0.48274 0.50690 0.52660 0.53342 Alpha virt. eigenvalues -- 0.53521 0.56053 0.56510 0.58066 0.59863 Alpha virt. eigenvalues -- 0.60458 0.61548 0.63633 0.64230 0.65558 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70672 0.73099 0.74869 Alpha virt. eigenvalues -- 0.79251 0.80432 0.81913 0.82140 0.84077 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85279 0.85969 0.86770 Alpha virt. eigenvalues -- 0.88537 0.89105 0.90076 0.91518 0.93339 Alpha virt. eigenvalues -- 0.94735 0.95283 0.97213 0.98318 1.01671 Alpha virt. eigenvalues -- 1.06255 1.10890 1.11572 1.14439 1.17299 Alpha virt. eigenvalues -- 1.19061 1.21363 1.26273 1.28305 1.30343 Alpha virt. eigenvalues -- 1.39402 1.39424 1.47835 1.48991 1.50922 Alpha virt. eigenvalues -- 1.58527 1.62195 1.64337 1.68485 1.70435 Alpha virt. eigenvalues -- 1.70815 1.71077 1.74899 1.75287 1.76032 Alpha virt. eigenvalues -- 1.80433 1.82703 1.83032 1.86326 1.86755 Alpha virt. eigenvalues -- 1.92186 1.95447 1.96259 1.96589 1.98464 Alpha virt. eigenvalues -- 2.02644 2.03314 2.05962 2.06117 2.10105 Alpha virt. eigenvalues -- 2.10353 2.13539 2.20951 2.22002 2.22783 Alpha virt. eigenvalues -- 2.24033 2.27068 2.29003 2.30062 2.36062 Alpha virt. eigenvalues -- 2.39372 2.40481 2.43588 2.43869 2.46798 Alpha virt. eigenvalues -- 2.47787 2.54220 2.59416 2.61450 2.65745 Alpha virt. eigenvalues -- 2.66302 2.69375 2.69574 2.70091 2.74810 Alpha virt. eigenvalues -- 2.77619 2.84215 2.86882 2.89217 2.92697 Alpha virt. eigenvalues -- 2.97408 3.13492 4.00093 4.17321 4.18049 Alpha virt. eigenvalues -- 4.26862 4.30014 4.42965 4.43177 4.56431 Alpha virt. eigenvalues -- 4.56632 4.71900 4.98235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947643 0.358565 -0.042531 0.660059 0.369100 -0.046761 2 C 0.358565 5.078373 0.006117 -0.042529 -0.044141 0.005173 3 C -0.042531 0.006117 5.078121 0.358595 0.005172 -0.044138 4 C 0.660059 -0.042529 0.358595 4.947556 -0.046756 0.369098 5 H 0.369100 -0.044141 0.005172 -0.046756 0.589119 -0.006058 6 H -0.046761 0.005173 -0.044138 0.369098 -0.006058 0.589135 7 C -0.026573 0.340645 -0.047084 -0.027332 0.002316 0.000100 8 H 0.005474 -0.057062 0.002811 0.000678 -0.000168 0.000017 9 C -0.027357 -0.047049 0.340688 -0.026594 0.000099 0.002318 10 H 0.000679 0.002811 -0.057018 0.005473 0.000017 -0.000168 11 H 0.005948 0.000119 0.369027 -0.036204 -0.000128 -0.005896 12 H -0.036211 0.369029 0.000120 0.005948 -0.005896 -0.000128 13 C -0.031458 -0.043333 0.324379 -0.031765 -0.000074 0.003126 14 H 0.000989 0.001159 -0.035476 0.005333 0.000019 -0.000189 15 H 0.002182 0.001589 -0.025611 -0.004827 -0.000019 0.000595 16 C -0.031764 0.324273 -0.043301 -0.031490 0.003129 -0.000074 17 H 0.005333 -0.035455 0.001163 0.000990 -0.000189 0.000019 18 H -0.004835 -0.025626 0.001580 0.002187 0.000596 -0.000019 19 O 0.005842 -0.050845 0.000032 -0.001086 0.000197 -0.000030 20 O -0.001085 0.000020 -0.050868 0.005856 -0.000030 0.000196 21 C -0.000417 -0.000425 -0.000413 -0.000423 -0.000156 -0.000155 22 H 0.000434 -0.000393 -0.000393 0.000435 -0.000003 -0.000003 23 H 0.001993 0.002871 0.002866 0.001984 0.000417 0.000416 7 8 9 10 11 12 1 C -0.026573 0.005474 -0.027357 0.000679 0.005948 -0.036211 2 C 0.340645 -0.057062 -0.047049 0.002811 0.000119 0.369029 3 C -0.047084 0.002811 0.340688 -0.057018 0.369027 0.000120 4 C -0.027332 0.000678 -0.026594 0.005473 -0.036204 0.005948 5 H 0.002316 -0.000168 0.000099 0.000017 -0.000128 -0.005896 6 H 0.000100 0.000017 0.002318 -0.000168 -0.005896 -0.000128 7 C 4.900456 0.365956 0.324488 -0.032291 0.005010 -0.035638 8 H 0.365956 0.615863 -0.032292 -0.004909 -0.000145 -0.003874 9 C 0.324488 -0.032292 4.900812 0.365909 -0.035650 0.005012 10 H -0.032291 -0.004909 0.365909 0.615833 -0.003873 -0.000146 11 H 0.005010 -0.000145 -0.035650 -0.003873 0.604984 0.000002 12 H -0.035638 -0.003874 0.005012 -0.000146 0.000002 0.605024 13 C -0.015252 0.000281 -0.036249 0.000331 -0.035477 0.005143 14 H 0.001408 -0.000351 -0.004653 0.005103 -0.001910 -0.000145 15 H 0.000212 0.000020 0.003857 -0.000217 -0.002447 -0.000131 16 C -0.036214 0.000333 -0.015276 0.000283 0.005142 -0.035500 17 H -0.004647 0.005099 0.001408 -0.000350 -0.000145 -0.001913 18 H 0.003856 -0.000217 0.000212 0.000020 -0.000131 -0.002447 19 O 0.239145 -0.042980 -0.036109 0.002220 -0.000059 0.000560 20 O -0.036068 0.002221 0.239067 -0.042965 0.000564 -0.000059 21 C -0.054742 0.006333 -0.054764 0.006329 -0.000357 -0.000357 22 H 0.003497 0.000141 0.003490 0.000141 -0.000002 -0.000002 23 H 0.000788 -0.000474 0.000805 -0.000474 0.000105 0.000105 13 14 15 16 17 18 1 C -0.031458 0.000989 0.002182 -0.031764 0.005333 -0.004835 2 C -0.043333 0.001159 0.001589 0.324273 -0.035455 -0.025626 3 C 0.324379 -0.035476 -0.025611 -0.043301 0.001163 0.001580 4 C -0.031765 0.005333 -0.004827 -0.031490 0.000990 0.002187 5 H -0.000074 0.000019 -0.000019 0.003129 -0.000189 0.000596 6 H 0.003126 -0.000189 0.000595 -0.000074 0.000019 -0.000019 7 C -0.015252 0.001408 0.000212 -0.036214 -0.004647 0.003856 8 H 0.000281 -0.000351 0.000020 0.000333 0.005099 -0.000217 9 C -0.036249 -0.004653 0.003857 -0.015276 0.001408 0.000212 10 H 0.000331 0.005103 -0.000217 0.000283 -0.000350 0.000020 11 H -0.035477 -0.001910 -0.002447 0.005142 -0.000145 -0.000131 12 H 0.005143 -0.000145 -0.000131 -0.035500 -0.001913 -0.002447 13 C 5.119455 0.360645 0.365780 0.350658 -0.033260 -0.031491 14 H 0.360645 0.608101 -0.037345 -0.033264 -0.008947 0.004491 15 H 0.365780 -0.037345 0.590315 -0.031500 0.004489 -0.010911 16 C 0.350658 -0.033264 -0.031500 5.119663 0.360623 0.365768 17 H -0.033260 -0.008947 0.004489 0.360623 0.608077 -0.037337 18 H -0.031491 0.004491 -0.010911 0.365768 -0.037337 0.590356 19 O 0.000216 0.000001 0.000001 0.002986 0.000057 -0.000063 20 O 0.002987 0.000057 -0.000063 0.000217 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005842 -0.001085 -0.000417 0.000434 0.001993 2 C -0.050845 0.000020 -0.000425 -0.000393 0.002871 3 C 0.000032 -0.050868 -0.000413 -0.000393 0.002866 4 C -0.001086 0.005856 -0.000423 0.000435 0.001984 5 H 0.000197 -0.000030 -0.000156 -0.000003 0.000417 6 H -0.000030 0.000196 -0.000155 -0.000003 0.000416 7 C 0.239145 -0.036068 -0.054742 0.003497 0.000788 8 H -0.042980 0.002221 0.006333 0.000141 -0.000474 9 C -0.036109 0.239067 -0.054764 0.003490 0.000805 10 H 0.002220 -0.042965 0.006329 0.000141 -0.000474 11 H -0.000059 0.000564 -0.000357 -0.000002 0.000105 12 H 0.000560 -0.000059 -0.000357 -0.000002 0.000105 13 C 0.000216 0.002987 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002986 0.000217 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276405 -0.048492 0.254616 -0.033435 -0.049101 20 O -0.048492 8.276416 0.254639 -0.033434 -0.049095 21 C 0.254616 0.254639 4.664650 0.363705 0.353355 22 H -0.033435 -0.033434 0.363705 0.608409 -0.058078 23 H -0.049101 -0.049095 0.353355 -0.058078 0.656797 Mulliken charges: 1 1 C -0.115250 2 C -0.143886 3 C -0.143836 4 C -0.115186 5 H 0.133436 6 H 0.133427 7 C 0.127963 8 H 0.137246 9 C 0.127828 10 H 0.137262 11 H 0.131522 12 H 0.131504 13 C -0.274480 14 H 0.134983 15 H 0.144027 16 C -0.274529 17 H 0.134992 18 H 0.144005 19 O -0.520077 20 O -0.520081 21 C 0.208723 22 H 0.145466 23 H 0.134940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018186 2 C -0.012382 3 C -0.012314 4 C 0.018241 7 C 0.265209 9 C 0.265090 13 C 0.004531 16 C 0.004469 19 O -0.520077 20 O -0.520081 21 C 0.489129 Electronic spatial extent (au): = 1341.5689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7051 Y= 0.0003 Z= 0.1949 Tot= 1.7162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1484 YY= -66.7143 ZZ= -61.9962 XY= -0.0012 XZ= 2.0657 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1955 YY= -1.7613 ZZ= 2.9568 XY= -0.0012 XZ= 2.0657 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7983 YYY= -0.0017 ZZZ= -1.9803 XYY= -6.9859 XXY= -0.0043 XXZ= 3.5869 XZZ= 5.4129 YZZ= 0.0017 YYZ= 1.8687 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.9074 YYYY= -449.8759 ZZZZ= -349.8315 XXXY= -0.0064 XXXZ= 5.3015 YYYX= -0.0001 YYYZ= -0.0046 ZZZX= -2.1358 ZZZY= 0.0029 XXYY= -251.4269 XXZZ= -221.3207 YYZZ= -127.8319 XXYZ= 0.0043 YYXZ= -1.2559 ZZXY= -0.0029 N-N= 6.734042642435D+02 E-N=-2.512027519833D+03 KE= 4.958024765353D+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 0.000505231 -0.003081255 -0.006829668 2 6 -0.001193360 0.001554613 -0.004291869 3 6 -0.001019172 -0.001508127 -0.004358787 4 6 0.000403519 0.003067890 -0.006762952 5 1 0.000523970 -0.000152667 0.007341566 6 1 0.000528117 0.000159341 0.007318494 7 6 0.013423221 0.006345014 0.003690505 8 1 -0.006636797 -0.005521666 0.005118638 9 6 0.013413037 -0.006369964 0.003770074 10 1 -0.006639417 0.005495553 0.005094706 11 1 0.000180865 0.008744034 -0.001300515 12 1 0.000242325 -0.008751359 -0.001312250 13 6 -0.008728716 -0.008342358 -0.000736802 14 1 0.001656254 0.000841535 0.002919614 15 1 0.005070925 0.001272358 -0.003073630 16 6 -0.008751869 0.008355110 -0.000661602 17 1 0.001660515 -0.000837832 0.002895818 18 1 0.005106368 -0.001296532 -0.003120287 19 8 0.002065966 -0.011996532 0.005345804 20 8 0.002059220 0.012022674 0.005332228 21 6 -0.020183121 0.000037984 -0.023167470 22 1 -0.001388361 -0.000009545 0.008252027 23 1 0.007701280 -0.000028266 -0.001463640 ------------------------------------------------------------------- Cartesian Forces: Max 0.023167470 RMS 0.006495747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013949303 RMS 0.002957137 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 --- 0.00364 0.00621 0.01206 0.01318 0.01622 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07635 0.07750 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09458 0.10154 0.10229 Eigenvalues --- 0.11382 0.11860 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20531 0.23542 0.24175 Eigenvalues --- 0.25534 0.25754 0.27098 0.27430 0.28071 Eigenvalues --- 0.30083 0.32905 0.32907 0.33015 0.33021 Eigenvalues --- 0.33187 0.33197 0.33377 0.33382 0.33796 Eigenvalues --- 0.33898 0.35847 0.36051 0.36211 0.36216 Eigenvalues --- 0.39018 0.39099 0.50944 RFO step: Lambda=-7.59031005D-03 EMin= 3.63906507D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03179038 RMS(Int)= 0.00079120 Iteration 2 RMS(Cart)= 0.00076136 RMS(Int)= 0.00031476 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86185 -0.00010 0.00000 -0.00171 -0.00185 2.86000 R2 2.53495 -0.00480 0.00000 -0.01018 -0.01051 2.52444 R3 2.03746 0.00584 0.00000 0.01579 0.01579 2.05325 R4 2.93512 -0.00282 0.00000 -0.01014 -0.01003 2.92509 R5 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R6 2.93752 0.00091 0.00000 0.00468 0.00468 2.94219 R7 2.86178 -0.00008 0.00000 -0.00168 -0.00181 2.85997 R8 2.93545 -0.00286 0.00000 -0.01032 -0.01020 2.92526 R9 2.09215 -0.00879 0.00000 -0.02610 -0.02610 2.06605 R10 2.93734 0.00092 0.00000 0.00472 0.00471 2.94205 R11 2.03753 0.00581 0.00000 0.01573 0.01573 2.05325 R12 2.09025 -0.00680 0.00000 -0.02012 -0.02012 2.07012 R13 2.94528 -0.00407 0.00000 -0.01621 -0.01603 2.92925 R14 2.72873 -0.00605 0.00000 -0.01540 -0.01545 2.71329 R15 2.09014 -0.00676 0.00000 -0.02003 -0.02003 2.07011 R16 2.72890 -0.00608 0.00000 -0.01548 -0.01553 2.71338 R17 2.08394 -0.00318 0.00000 -0.00933 -0.00933 2.07461 R18 2.08706 -0.00600 0.00000 -0.01766 -0.01766 2.06940 R19 2.92259 0.00289 0.00000 0.01418 0.01417 2.93676 R20 2.08386 -0.00316 0.00000 -0.00926 -0.00926 2.07460 R21 2.08725 -0.00606 0.00000 -0.01785 -0.01785 2.06940 R22 2.72095 -0.01394 0.00000 -0.03393 -0.03379 2.68716 R23 2.72090 -0.01395 0.00000 -0.03395 -0.03381 2.68709 R24 2.07503 -0.00343 0.00000 -0.00990 -0.00990 2.06513 R25 2.07677 -0.00295 0.00000 -0.00855 -0.00855 2.06822 A1 2.00100 -0.00008 0.00000 -0.00588 -0.00584 1.99516 A2 2.07707 0.00461 0.00000 0.03018 0.03017 2.10724 A3 2.20511 -0.00453 0.00000 -0.02431 -0.02433 2.18079 A4 1.90134 -0.00120 0.00000 0.00082 0.00089 1.90222 A5 1.95860 0.00058 0.00000 0.00289 0.00280 1.96140 A6 1.87221 0.00145 0.00000 0.01390 0.01390 1.88611 A7 1.92748 -0.00053 0.00000 -0.01269 -0.01276 1.91472 A8 1.85060 0.00147 0.00000 0.00679 0.00668 1.85728 A9 1.94938 -0.00168 0.00000 -0.01064 -0.01061 1.93877 A10 1.90096 -0.00118 0.00000 0.00105 0.00112 1.90208 A11 1.95864 0.00058 0.00000 0.00285 0.00276 1.96140 A12 1.87257 0.00144 0.00000 0.01368 0.01369 1.88626 A13 1.92696 -0.00051 0.00000 -0.01236 -0.01243 1.91452 A14 1.85048 0.00147 0.00000 0.00687 0.00676 1.85724 A15 1.94999 -0.00170 0.00000 -0.01103 -0.01100 1.93899 A16 2.00109 -0.00009 0.00000 -0.00593 -0.00590 1.99519 A17 2.20502 -0.00452 0.00000 -0.02425 -0.02427 2.18075 A18 2.07708 0.00461 0.00000 0.03018 0.03017 2.10724 A19 1.95552 -0.00291 0.00000 -0.03962 -0.04106 1.91446 A20 1.91420 0.00012 0.00000 -0.00344 -0.00355 1.91064 A21 1.94900 0.00292 0.00000 0.03657 0.03647 1.98547 A22 1.99405 -0.00023 0.00000 -0.02965 -0.03096 1.96310 A23 1.81358 0.00193 0.00000 0.04132 0.04210 1.85568 A24 1.83192 -0.00145 0.00000 0.00242 0.00218 1.83410 A25 1.91434 0.00012 0.00000 -0.00351 -0.00362 1.91072 A26 1.95567 -0.00292 0.00000 -0.03969 -0.04114 1.91453 A27 1.94857 0.00293 0.00000 0.03679 0.03668 1.98525 A28 1.99400 -0.00023 0.00000 -0.02960 -0.03091 1.96309 A29 1.83197 -0.00146 0.00000 0.00239 0.00215 1.83412 A30 1.81368 0.00193 0.00000 0.04126 0.04205 1.85573 A31 1.92592 -0.00037 0.00000 -0.01049 -0.01053 1.91539 A32 1.90672 0.00021 0.00000 0.00160 0.00165 1.90837 A33 1.91807 -0.00160 0.00000 -0.01079 -0.01080 1.90726 A34 1.85320 -0.00006 0.00000 0.00517 0.00513 1.85833 A35 1.93431 0.00068 0.00000 0.00217 0.00205 1.93636 A36 1.92458 0.00120 0.00000 0.01301 0.01295 1.93754 A37 1.91816 -0.00160 0.00000 -0.01082 -0.01083 1.90733 A38 1.92608 -0.00036 0.00000 -0.01054 -0.01058 1.91550 A39 1.90637 0.00021 0.00000 0.00174 0.00179 1.90817 A40 1.93438 0.00068 0.00000 0.00211 0.00200 1.93638 A41 1.92458 0.00120 0.00000 0.01301 0.01296 1.93753 A42 1.85323 -0.00006 0.00000 0.00516 0.00512 1.85835 A43 1.90036 -0.00073 0.00000 -0.01072 -0.01048 1.88988 A44 1.90037 -0.00072 0.00000 -0.01068 -0.01044 1.88993 A45 1.85516 0.00456 0.00000 0.02623 0.02591 1.88107 A46 1.87234 0.00106 0.00000 0.01746 0.01678 1.88913 A47 1.91515 0.00088 0.00000 0.00916 0.00889 1.92404 A48 1.87254 0.00105 0.00000 0.01730 0.01662 1.88916 A49 1.91547 0.00084 0.00000 0.00877 0.00850 1.92397 A50 2.02521 -0.00737 0.00000 -0.07078 -0.07076 1.95446 D1 -0.98929 -0.00084 0.00000 -0.00837 -0.00840 -0.99769 D2 -3.12925 0.00029 0.00000 0.00524 0.00531 -3.12394 D3 1.00663 0.00103 0.00000 0.00715 0.00720 1.01383 D4 2.15186 -0.00089 0.00000 -0.00590 -0.00593 2.14593 D5 0.01189 0.00024 0.00000 0.00771 0.00778 0.01968 D6 -2.13541 0.00098 0.00000 0.00962 0.00967 -2.12574 D7 -0.00042 0.00002 0.00000 0.00055 0.00055 0.00012 D8 3.14143 -0.00006 0.00000 0.00247 0.00239 -3.13936 D9 -3.14153 0.00007 0.00000 -0.00214 -0.00206 3.13959 D10 0.00033 0.00000 0.00000 -0.00023 -0.00022 0.00011 D11 -3.11108 -0.00160 0.00000 -0.06335 -0.06270 3.10941 D12 0.93845 0.00086 0.00000 0.00917 0.00913 0.94758 D13 -1.08472 0.00084 0.00000 -0.01328 -0.01341 -1.09814 D14 -0.95251 -0.00203 0.00000 -0.06754 -0.06697 -1.01947 D15 3.09702 0.00043 0.00000 0.00498 0.00487 3.10188 D16 1.07385 0.00042 0.00000 -0.01747 -0.01768 1.05617 D17 1.16217 -0.00346 0.00000 -0.08335 -0.08281 1.07936 D18 -1.07149 -0.00101 0.00000 -0.01083 -0.01098 -1.08247 D19 -3.09466 -0.00102 0.00000 -0.03328 -0.03352 -3.12818 D20 -0.95582 -0.00016 0.00000 -0.00500 -0.00505 -0.96086 D21 -3.09436 0.00030 0.00000 0.00662 0.00644 -3.08792 D22 1.15772 0.00045 0.00000 0.00539 0.00527 1.16299 D23 1.07388 -0.00014 0.00000 0.00585 0.00607 1.07995 D24 -1.06467 0.00032 0.00000 0.01747 0.01756 -1.04710 D25 -3.09577 0.00047 0.00000 0.01624 0.01639 -3.07938 D26 -3.10880 -0.00081 0.00000 -0.01133 -0.01120 -3.12000 D27 1.03584 -0.00035 0.00000 0.00029 0.00029 1.03613 D28 -0.99526 -0.00020 0.00000 -0.00094 -0.00089 -0.99615 D29 0.98977 0.00082 0.00000 0.00769 0.00772 0.99750 D30 -2.15206 0.00089 0.00000 0.00592 0.00596 -2.14611 D31 3.12884 -0.00028 0.00000 -0.00536 -0.00543 3.12340 D32 -0.01300 -0.00021 0.00000 -0.00713 -0.00720 -0.02020 D33 -1.00601 -0.00105 0.00000 -0.00792 -0.00797 -1.01398 D34 2.13534 -0.00098 0.00000 -0.00970 -0.00974 2.12560 D35 -0.93871 -0.00086 0.00000 -0.00924 -0.00920 -0.94791 D36 3.11065 0.00160 0.00000 0.06336 0.06271 -3.10983 D37 1.08435 -0.00084 0.00000 0.01326 0.01340 1.09774 D38 -3.09674 -0.00044 0.00000 -0.00537 -0.00526 -3.10199 D39 0.95262 0.00201 0.00000 0.06722 0.06665 1.01927 D40 -1.07368 -0.00043 0.00000 0.01713 0.01734 -1.05634 D41 1.07140 0.00100 0.00000 0.01067 0.01082 1.08222 D42 -1.16242 0.00346 0.00000 0.08327 0.08272 -1.07970 D43 3.09446 0.00101 0.00000 0.03317 0.03341 3.12787 D44 3.09358 -0.00029 0.00000 -0.00638 -0.00620 3.08737 D45 -1.15843 -0.00044 0.00000 -0.00520 -0.00507 -1.16350 D46 0.95528 0.00017 0.00000 0.00511 0.00516 0.96044 D47 1.06420 -0.00033 0.00000 -0.01743 -0.01753 1.04667 D48 3.09537 -0.00048 0.00000 -0.01625 -0.01639 3.07898 D49 -1.07410 0.00013 0.00000 -0.00594 -0.00616 -1.08026 D50 -1.03594 0.00033 0.00000 -0.00049 -0.00049 -1.03643 D51 0.99523 0.00018 0.00000 0.00070 0.00065 0.99588 D52 3.10895 0.00079 0.00000 0.01101 0.01088 3.11983 D53 0.00015 0.00000 0.00000 0.00011 0.00011 0.00026 D54 2.21252 -0.00401 0.00000 -0.07946 -0.07912 2.13340 D55 -2.09552 -0.00269 0.00000 -0.04287 -0.04274 -2.13826 D56 -2.21193 0.00401 0.00000 0.07955 0.07920 -2.13273 D57 0.00044 0.00000 0.00000 -0.00003 -0.00003 0.00041 D58 1.97558 0.00132 0.00000 0.03656 0.03635 2.01193 D59 2.09623 0.00268 0.00000 0.04290 0.04276 2.13899 D60 -1.97459 -0.00133 0.00000 -0.03668 -0.03647 -2.01105 D61 0.00056 -0.00001 0.00000 -0.00009 -0.00009 0.00047 D62 1.81385 0.00153 0.00000 0.03082 0.03093 1.84479 D63 -2.35818 0.00076 0.00000 0.02791 0.02868 -2.32950 D64 -0.25895 0.00074 0.00000 0.01437 0.01410 -0.24485 D65 -1.81475 -0.00152 0.00000 -0.03067 -0.03078 -1.84553 D66 0.25803 -0.00073 0.00000 -0.01420 -0.01394 0.24409 D67 2.35726 -0.00075 0.00000 -0.02773 -0.02850 2.32876 D68 0.00029 0.00000 0.00000 0.00002 0.00002 0.00032 D69 2.13392 -0.00109 0.00000 -0.01919 -0.01918 2.11473 D70 -2.10227 -0.00001 0.00000 -0.00349 -0.00343 -2.10571 D71 -2.13303 0.00109 0.00000 0.01912 0.01911 -2.11392 D72 0.00059 0.00000 0.00000 -0.00010 -0.00010 0.00049 D73 2.04759 0.00108 0.00000 0.01560 0.01565 2.06324 D74 2.10324 0.00000 0.00000 0.00337 0.00331 2.10655 D75 -2.04632 -0.00109 0.00000 -0.01584 -0.01589 -2.06222 D76 0.00067 -0.00001 0.00000 -0.00014 -0.00014 0.00053 D77 0.42457 0.00030 0.00000 -0.01683 -0.01667 0.40790 D78 2.42349 0.00416 0.00000 0.02353 0.02394 2.44743 D79 -1.64553 -0.00375 0.00000 -0.04698 -0.04715 -1.69268 D80 -0.42417 -0.00030 0.00000 0.01675 0.01659 -0.40758 D81 -2.42295 -0.00418 0.00000 -0.02373 -0.02413 -2.44708 D82 1.64572 0.00378 0.00000 0.04716 0.04732 1.69304 Item Value Threshold Converged? Maximum Force 0.013949 0.000450 NO RMS Force 0.002957 0.000300 NO Maximum Displacement 0.175954 0.001800 NO RMS Displacement 0.031830 0.001200 NO Predicted change in Energy=-4.133083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621631 0.667516 1.485501 2 6 0 -0.729365 1.291085 0.110698 3 6 0 -0.729684 -1.291113 0.109960 4 6 0 -0.621886 -0.668360 1.485108 5 1 0 -0.553755 1.289672 2.373683 6 1 0 -0.554345 -1.291037 2.372954 7 6 0 0.435114 0.775237 -0.768991 8 1 0 0.349466 1.194230 -1.777528 9 6 0 0.435082 -0.774855 -0.769266 10 1 0 0.349830 -1.193476 -1.777985 11 1 0 -0.708683 -2.383658 0.144957 12 1 0 -0.708485 2.383617 0.146350 13 6 0 -2.041732 -0.776777 -0.551719 14 1 0 -2.119817 -1.168779 -1.574206 15 1 0 -2.903409 -1.169660 -0.001855 16 6 0 -2.041687 0.777289 -0.551037 17 1 0 -2.120254 1.170205 -1.573129 18 1 0 -2.903054 1.169738 -0.000371 19 8 0 1.734547 1.148830 -0.285823 20 8 0 1.734311 -1.148703 -0.285609 21 6 0 2.343737 0.000031 0.289662 22 1 0 3.401449 -0.000086 0.014898 23 1 0 2.202396 0.000099 1.374950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513449 0.000000 3 C 2.395833 2.582198 0.000000 4 C 1.335876 2.395826 1.513431 0.000000 5 H 1.086533 2.269789 3.437418 2.151302 0.000000 6 H 2.151285 3.437410 2.269776 1.086535 2.580710 7 C 2.492198 1.547890 2.529647 2.877879 3.334503 8 H 3.444970 2.176845 3.302136 3.880407 4.249408 9 C 2.877681 2.529502 1.547979 2.492132 3.888213 10 H 3.880383 3.302246 2.176975 3.444961 4.921264 11 H 3.333812 3.674961 1.093307 2.178483 4.299370 12 H 2.178502 1.093313 3.674971 3.333817 2.486296 13 C 2.872792 2.537155 1.556866 2.485233 3.878436 14 H 3.870187 3.289862 2.187202 3.442908 4.907378 15 H 3.285415 3.285483 2.179985 2.769063 4.148779 16 C 2.485176 1.556942 2.537038 2.872564 3.321215 17 H 3.442933 2.187341 3.290071 3.870174 4.248002 18 H 2.768562 2.179905 3.285042 3.284659 3.342114 19 O 2.986775 2.499665 3.490329 3.462824 3.511287 20 O 3.462072 3.489889 2.499605 2.986274 4.272324 21 C 3.266340 3.338084 3.338452 3.266613 3.794968 22 H 4.335152 4.328964 4.329208 4.335358 4.782362 23 H 2.903927 3.443864 3.444491 2.904400 3.202629 6 7 8 9 10 6 H 0.000000 7 C 3.888488 0.000000 8 H 4.921374 1.095462 0.000000 9 C 3.334509 1.550092 2.213869 0.000000 10 H 4.249394 2.213859 2.387706 1.095457 0.000000 11 H 2.486285 3.481694 4.197250 2.175373 2.496936 12 H 4.299373 2.175444 2.497040 3.481672 4.197462 13 C 3.321219 2.930993 3.332462 2.486350 2.719731 14 H 4.248025 3.309870 3.423815 2.707510 2.478162 15 H 3.342537 3.939145 4.395701 3.448233 3.706585 16 C 3.878129 2.486374 2.719509 2.931068 3.332967 17 H 4.907276 2.707867 2.478280 3.310467 3.424947 18 H 4.147833 3.448155 3.706449 3.939009 4.396128 19 O 4.273297 1.435809 2.036097 2.371263 3.103286 20 O 3.510863 2.371311 3.103700 1.435856 2.036168 21 C 3.795503 2.316146 3.110708 2.316191 3.110513 22 H 4.782812 3.164609 3.735477 3.164572 3.735103 23 H 3.203539 2.884546 3.846741 2.884721 3.846768 11 12 13 14 15 11 H 0.000000 12 H 4.767275 0.000000 13 C 2.201010 3.500419 0.000000 14 H 2.534314 4.191859 1.097835 0.000000 15 H 2.512403 4.179166 1.095078 1.756789 0.000000 16 C 3.500414 2.200923 1.554066 2.200037 2.198812 17 H 4.192171 2.534180 2.200042 2.338985 2.925270 18 H 4.178877 2.512202 2.198813 2.925590 2.339398 19 O 4.316644 2.771260 4.247228 4.678392 5.192944 20 O 2.771050 4.316379 3.803636 4.063888 4.646440 21 C 3.875588 3.875317 4.532515 4.976287 5.383837 22 H 4.753053 4.752987 5.527434 5.863060 6.412443 23 H 3.958480 3.957758 4.725274 5.361466 5.416011 16 17 18 19 20 16 C 0.000000 17 H 1.097829 0.000000 18 H 1.095080 1.756799 0.000000 19 O 3.803725 4.064124 4.646424 0.000000 20 O 4.247124 4.678965 5.192464 2.297533 0.000000 21 C 4.532422 4.976597 5.383414 1.421983 1.421944 22 H 5.527416 5.863499 6.412136 2.046706 2.046699 23 H 4.725007 5.361494 5.415273 2.072832 2.072753 21 22 23 21 C 0.000000 22 H 1.092817 0.000000 23 H 1.094453 1.813138 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630890 0.667493 1.479514 2 6 0 -0.730539 1.291089 0.104114 3 6 0 -0.730967 -1.291109 0.103332 4 6 0 -0.631202 -0.668383 1.479098 5 1 0 -0.568193 1.289632 2.368089 6 1 0 -0.568892 -1.291078 2.367313 7 6 0 0.439052 0.775203 -0.768746 8 1 0 0.359334 1.194217 -1.777760 9 6 0 0.438953 -0.774889 -0.769046 10 1 0 0.359595 -1.193489 -1.778254 11 1 0 -0.710220 -2.383656 0.138432 12 1 0 -0.709820 2.383619 0.139905 13 6 0 -2.039093 -0.776704 -0.566016 14 1 0 -2.111202 -1.168687 -1.588950 15 1 0 -2.903995 -1.169558 -0.021217 16 6 0 -2.038984 0.777362 -0.565308 17 1 0 -2.111542 1.170298 -1.587837 18 1 0 -2.903545 1.169840 -0.019694 19 8 0 1.735648 1.148731 -0.277965 20 8 0 1.735309 -1.148802 -0.277790 21 6 0 2.341405 -0.000104 0.301061 22 1 0 3.400709 -0.000264 0.032500 23 1 0 2.193706 -0.000047 1.385502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0392568 1.1590817 1.0567082 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 674.1562623372 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= 9.05D-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= 0.999995 -0.000011 0.003067 0.000012 Ang= -0.35 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) = -500.585296047 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 0.000038725 0.003889267 -0.001286153 2 6 -0.000144467 0.000420854 0.000900381 3 6 -0.000082570 -0.000411466 0.000880314 4 6 0.000035102 -0.003887834 -0.001272379 5 1 0.000085857 -0.001078991 0.000858757 6 1 0.000093997 0.001077696 0.000856772 7 6 0.005332386 0.002329585 0.001607511 8 1 -0.001177393 -0.000408072 -0.000774604 9 6 0.005331300 -0.002349609 0.001642272 10 1 -0.001181694 0.000403204 -0.000776002 11 1 -0.000096561 -0.000381914 -0.000025714 12 1 -0.000076240 0.000378779 -0.000027216 13 6 -0.000742739 -0.001041454 -0.000633543 14 1 0.000552752 0.000228998 0.000034175 15 1 0.000693258 0.000210764 0.000190811 16 6 -0.000731482 0.001050041 -0.000616246 17 1 0.000558771 -0.000226291 0.000032428 18 1 0.000689901 -0.000214940 0.000183617 19 8 -0.003045218 -0.005457499 0.001048679 20 8 -0.003068314 0.005451017 0.001017359 21 6 -0.007285927 0.000010679 -0.008390812 22 1 0.002177545 0.000002659 0.002024293 23 1 0.002043010 0.000004527 0.002525301 ------------------------------------------------------------------- Cartesian Forces: Max 0.008390812 RMS 0.002239610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005058162 RMS 0.000915144 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.13D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3457D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01618 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08370 0.08823 0.09277 0.09750 0.10089 Eigenvalues --- 0.11666 0.12083 0.12381 0.15458 0.16000 Eigenvalues --- 0.16859 0.18497 0.20632 0.23442 0.24216 Eigenvalues --- 0.25530 0.25745 0.27028 0.27418 0.28048 Eigenvalues --- 0.30099 0.32001 0.32906 0.32978 0.33018 Eigenvalues --- 0.33182 0.33194 0.33358 0.33380 0.33857 Eigenvalues --- 0.34388 0.34772 0.35906 0.36213 0.36248 Eigenvalues --- 0.38959 0.39051 0.51772 RFO step: Lambda=-5.05774801D-04 EMin= 3.65861569D-03 Quartic linear search produced a step of 0.17008. Iteration 1 RMS(Cart)= 0.00719870 RMS(Int)= 0.00008121 Iteration 2 RMS(Cart)= 0.00004984 RMS(Int)= 0.00006305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86000 -0.00048 -0.00031 -0.00169 -0.00203 2.85797 R2 2.52444 0.00257 -0.00179 0.00623 0.00439 2.52883 R3 2.05325 0.00009 0.00269 -0.00138 0.00131 2.05456 R4 2.92509 -0.00013 -0.00171 0.00081 -0.00087 2.92422 R5 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R6 2.94219 -0.00009 0.00080 -0.00109 -0.00030 2.94190 R7 2.85997 -0.00047 -0.00031 -0.00167 -0.00201 2.85796 R8 2.92526 -0.00016 -0.00173 0.00068 -0.00103 2.92423 R9 2.06605 0.00038 -0.00444 0.00411 -0.00033 2.06572 R10 2.94205 -0.00007 0.00080 -0.00099 -0.00019 2.94187 R11 2.05325 0.00009 0.00267 -0.00137 0.00130 2.05456 R12 2.07012 0.00065 -0.00342 0.00442 0.00100 2.07112 R13 2.92925 0.00012 -0.00273 0.00529 0.00257 2.93182 R14 2.71329 -0.00504 -0.00263 -0.01308 -0.01572 2.69757 R15 2.07011 0.00065 -0.00341 0.00442 0.00102 2.07113 R16 2.71338 -0.00506 -0.00264 -0.01313 -0.01579 2.69759 R17 2.07461 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R18 2.06940 -0.00053 -0.00300 0.00002 -0.00299 2.06641 R19 2.93676 0.00115 0.00241 0.00266 0.00507 2.94183 R20 2.07460 -0.00015 -0.00158 0.00045 -0.00112 2.07348 R21 2.06940 -0.00053 -0.00304 0.00003 -0.00301 2.06639 R22 2.68716 -0.00399 -0.00575 -0.00941 -0.01511 2.67205 R23 2.68709 -0.00397 -0.00575 -0.00933 -0.01504 2.67205 R24 2.06513 0.00160 -0.00168 0.00655 0.00487 2.06999 R25 2.06822 0.00224 -0.00145 0.00866 0.00720 2.07542 A1 1.99516 -0.00002 -0.00099 0.00281 0.00182 1.99697 A2 2.10724 0.00143 0.00513 0.00589 0.01102 2.11826 A3 2.18079 -0.00140 -0.00414 -0.00869 -0.01283 2.16795 A4 1.90222 -0.00002 0.00015 -0.00144 -0.00127 1.90095 A5 1.96140 -0.00001 0.00048 0.00274 0.00319 1.96459 A6 1.88611 0.00029 0.00236 0.00010 0.00245 1.88857 A7 1.91472 0.00035 -0.00217 0.00405 0.00186 1.91658 A8 1.85728 -0.00085 0.00114 -0.00794 -0.00683 1.85045 A9 1.93877 0.00019 -0.00181 0.00180 -0.00001 1.93876 A10 1.90208 -0.00002 0.00019 -0.00144 -0.00124 1.90085 A11 1.96140 -0.00001 0.00047 0.00273 0.00318 1.96458 A12 1.88626 0.00028 0.00233 0.00010 0.00241 1.88868 A13 1.91452 0.00035 -0.00211 0.00415 0.00202 1.91654 A14 1.85724 -0.00085 0.00115 -0.00792 -0.00680 1.85045 A15 1.93899 0.00019 -0.00187 0.00168 -0.00018 1.93880 A16 1.99519 -0.00003 -0.00100 0.00279 0.00179 1.99697 A17 2.18075 -0.00140 -0.00413 -0.00867 -0.01280 2.16795 A18 2.10724 0.00143 0.00513 0.00589 0.01102 2.11826 A19 1.91446 -0.00037 -0.00698 0.00027 -0.00699 1.90747 A20 1.91064 0.00037 -0.00060 0.00250 0.00188 1.91252 A21 1.98547 0.00006 0.00620 -0.00596 0.00023 1.98570 A22 1.96310 -0.00019 -0.00526 -0.00184 -0.00734 1.95575 A23 1.85568 0.00077 0.00716 0.00748 0.01480 1.87048 A24 1.83410 -0.00065 0.00037 -0.00265 -0.00233 1.83177 A25 1.91072 0.00037 -0.00061 0.00245 0.00182 1.91254 A26 1.91453 -0.00037 -0.00700 0.00024 -0.00703 1.90750 A27 1.98525 0.00006 0.00624 -0.00590 0.00033 1.98558 A28 1.96309 -0.00019 -0.00526 -0.00182 -0.00732 1.95577 A29 1.83412 -0.00065 0.00037 -0.00266 -0.00236 1.83176 A30 1.85573 0.00077 0.00715 0.00750 0.01481 1.87053 A31 1.91539 -0.00019 -0.00179 -0.00204 -0.00384 1.91156 A32 1.90837 -0.00025 0.00028 -0.00373 -0.00344 1.90493 A33 1.90726 0.00017 -0.00184 0.00317 0.00133 1.90859 A34 1.85833 0.00031 0.00087 0.00499 0.00585 1.86418 A35 1.93636 -0.00003 0.00035 -0.00148 -0.00115 1.93521 A36 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A37 1.90733 0.00017 -0.00184 0.00312 0.00127 1.90859 A38 1.91550 -0.00019 -0.00180 -0.00209 -0.00390 1.91160 A39 1.90817 -0.00025 0.00030 -0.00365 -0.00333 1.90484 A40 1.93638 -0.00003 0.00034 -0.00146 -0.00114 1.93523 A41 1.93753 -0.00001 0.00220 -0.00103 0.00117 1.93870 A42 1.85835 0.00031 0.00087 0.00500 0.00586 1.86421 A43 1.88988 0.00051 -0.00178 0.00350 0.00177 1.89165 A44 1.88993 0.00052 -0.00178 0.00349 0.00177 1.89170 A45 1.88107 0.00034 0.00441 -0.00019 0.00414 1.88521 A46 1.88913 0.00061 0.00285 0.00609 0.00876 1.89789 A47 1.92404 0.00046 0.00151 0.00398 0.00540 1.92944 A48 1.88916 0.00062 0.00283 0.00616 0.00880 1.89796 A49 1.92397 0.00047 0.00145 0.00409 0.00545 1.92942 A50 1.95446 -0.00240 -0.01203 -0.01941 -0.03142 1.92303 D1 -0.99769 0.00045 -0.00143 0.00429 0.00286 -0.99483 D2 -3.12394 0.00003 0.00090 -0.00164 -0.00072 -3.12466 D3 1.01383 -0.00041 0.00122 -0.00578 -0.00455 1.00928 D4 2.14593 0.00043 -0.00101 0.00306 0.00205 2.14798 D5 0.01968 0.00001 0.00132 -0.00287 -0.00153 0.01814 D6 -2.12574 -0.00043 0.00165 -0.00701 -0.00536 -2.13110 D7 0.00012 0.00000 0.00009 -0.00025 -0.00016 -0.00003 D8 -3.13936 -0.00003 0.00041 -0.00134 -0.00094 -3.14029 D9 3.13959 0.00003 -0.00035 0.00106 0.00072 3.14031 D10 0.00011 0.00000 -0.00004 -0.00003 -0.00006 0.00005 D11 3.10941 -0.00044 -0.01066 -0.00465 -0.01519 3.09422 D12 0.94758 -0.00020 0.00155 -0.00418 -0.00264 0.94494 D13 -1.09814 0.00033 -0.00228 0.00118 -0.00112 -1.09926 D14 -1.01947 -0.00024 -0.01139 0.00044 -0.01084 -1.03031 D15 3.10188 0.00000 0.00083 0.00090 0.00171 3.10359 D16 1.05617 0.00052 -0.00301 0.00627 0.00323 1.05940 D17 1.07936 -0.00031 -0.01408 0.00016 -0.01383 1.06554 D18 -1.08247 -0.00008 -0.00187 0.00062 -0.00128 -1.08375 D19 -3.12818 0.00045 -0.00570 0.00598 0.00024 -3.12794 D20 -0.96086 0.00027 -0.00086 0.00561 0.00475 -0.95611 D21 -3.08792 0.00032 0.00110 0.00676 0.00783 -3.08009 D22 1.16299 0.00020 0.00090 0.00402 0.00489 1.16788 D23 1.07995 -0.00006 0.00103 -0.00010 0.00097 1.08092 D24 -1.04710 0.00000 0.00299 0.00104 0.00404 -1.04306 D25 -3.07938 -0.00012 0.00279 -0.00170 0.00111 -3.07827 D26 -3.12000 -0.00004 -0.00191 0.00095 -0.00093 -3.12093 D27 1.03613 0.00001 0.00005 0.00209 0.00214 1.03828 D28 -0.99615 -0.00011 -0.00015 -0.00065 -0.00079 -0.99694 D29 0.99750 -0.00044 0.00131 -0.00389 -0.00257 0.99492 D30 -2.14611 -0.00042 0.00101 -0.00287 -0.00185 -2.14796 D31 3.12340 -0.00002 -0.00092 0.00217 0.00123 3.12463 D32 -0.02020 0.00000 -0.00122 0.00319 0.00195 -0.01825 D33 -1.01398 0.00041 -0.00136 0.00616 0.00480 -1.00918 D34 2.12560 0.00044 -0.00166 0.00718 0.00553 2.13112 D35 -0.94791 0.00020 -0.00156 0.00424 0.00269 -0.94522 D36 -3.10983 0.00044 0.01067 0.00473 0.01527 -3.09456 D37 1.09774 -0.00033 0.00228 -0.00113 0.00116 1.09890 D38 -3.10199 0.00000 -0.00089 -0.00090 -0.00177 -3.10376 D39 1.01927 0.00023 0.01134 -0.00042 0.01081 1.03008 D40 -1.05634 -0.00053 0.00295 -0.00628 -0.00330 -1.05964 D41 1.08222 0.00008 0.00184 -0.00056 0.00132 1.08354 D42 -1.07970 0.00031 0.01407 -0.00007 0.01390 -1.06580 D43 3.12787 -0.00045 0.00568 -0.00593 -0.00021 3.12766 D44 3.08737 -0.00032 -0.00106 -0.00659 -0.00762 3.07975 D45 -1.16350 -0.00020 -0.00086 -0.00388 -0.00472 -1.16822 D46 0.96044 -0.00026 0.00088 -0.00549 -0.00461 0.95583 D47 1.04667 0.00000 -0.00298 -0.00088 -0.00388 1.04279 D48 3.07898 0.00011 -0.00279 0.00183 -0.00098 3.07800 D49 -1.08026 0.00005 -0.00105 0.00022 -0.00086 -1.08113 D50 -1.03643 -0.00001 -0.00008 -0.00201 -0.00209 -1.03852 D51 0.99588 0.00010 0.00011 0.00070 0.00080 0.99669 D52 3.11983 0.00004 0.00185 -0.00090 0.00092 3.12074 D53 0.00026 0.00000 0.00002 -0.00010 -0.00008 0.00018 D54 2.13340 -0.00034 -0.01346 0.00072 -0.01267 2.12073 D55 -2.13826 0.00011 -0.00727 0.00718 -0.00007 -2.13833 D56 -2.13273 0.00033 0.01347 -0.00097 0.01243 -2.12030 D57 0.00041 0.00000 0.00000 -0.00016 -0.00016 0.00025 D58 2.01193 0.00045 0.00618 0.00631 0.01244 2.02437 D59 2.13899 -0.00011 0.00727 -0.00741 -0.00016 2.13883 D60 -2.01105 -0.00045 -0.00620 -0.00660 -0.01275 -2.02381 D61 0.00047 0.00000 -0.00002 -0.00013 -0.00015 0.00032 D62 1.84479 0.00018 0.00526 -0.00016 0.00511 1.84990 D63 -2.32950 0.00029 0.00488 0.00173 0.00675 -2.32275 D64 -0.24485 0.00012 0.00240 0.00187 0.00422 -0.24063 D65 -1.84553 -0.00018 -0.00524 0.00040 -0.00484 -1.85037 D66 0.24409 -0.00012 -0.00237 -0.00166 -0.00398 0.24011 D67 2.32876 -0.00028 -0.00485 -0.00149 -0.00649 2.32227 D68 0.00032 0.00000 0.00000 -0.00013 -0.00013 0.00018 D69 2.11473 -0.00015 -0.00326 -0.00163 -0.00489 2.10985 D70 -2.10571 0.00021 -0.00058 0.00302 0.00245 -2.10326 D71 -2.11392 0.00015 0.00325 0.00127 0.00452 -2.10941 D72 0.00049 0.00000 -0.00002 -0.00022 -0.00024 0.00025 D73 2.06324 0.00035 0.00266 0.00442 0.00709 2.07033 D74 2.10655 -0.00021 0.00056 -0.00335 -0.00280 2.10375 D75 -2.06222 -0.00036 -0.00270 -0.00485 -0.00756 -2.06978 D76 0.00053 0.00000 -0.00002 -0.00020 -0.00023 0.00030 D77 0.40790 -0.00004 -0.00284 -0.00286 -0.00567 0.40223 D78 2.44743 0.00119 0.00407 0.00750 0.01169 2.45912 D79 -1.69268 -0.00109 -0.00802 -0.01005 -0.01813 -1.71081 D80 -0.40758 0.00003 0.00282 0.00276 0.00557 -0.40201 D81 -2.44708 -0.00119 -0.00410 -0.00755 -0.01177 -2.45885 D82 1.69304 0.00108 0.00805 0.00989 0.01800 1.71103 Item Value Threshold Converged? Maximum Force 0.005058 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029612 0.001800 NO RMS Displacement 0.007212 0.001200 NO Predicted change in Energy=-3.558200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621661 0.668680 1.486794 2 6 0 -0.729076 1.294300 0.114082 3 6 0 -0.729270 -1.294308 0.113322 4 6 0 -0.621739 -0.669517 1.486397 5 1 0 -0.552595 1.279752 2.383389 6 1 0 -0.552787 -1.281125 2.382633 7 6 0 0.433477 0.775905 -0.765845 8 1 0 0.333944 1.187685 -1.776651 9 6 0 0.433454 -0.775545 -0.766172 10 1 0 0.334159 -1.186916 -1.777172 11 1 0 -0.709506 -2.386745 0.146899 12 1 0 -0.709217 2.386714 0.148299 13 6 0 -2.037047 -0.778098 -0.555088 14 1 0 -2.104862 -1.168761 -1.578177 15 1 0 -2.898577 -1.171581 -0.008580 16 6 0 -2.037012 0.778651 -0.554490 17 1 0 -2.105068 1.170127 -1.577252 18 1 0 -2.898354 1.171747 -0.007423 19 8 0 1.726590 1.144107 -0.286246 20 8 0 1.726417 -1.143978 -0.286312 21 6 0 2.334613 0.000003 0.280048 22 1 0 3.397965 -0.000021 0.017046 23 1 0 2.214298 -0.000030 1.371702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512375 0.000000 3 C 2.398193 2.588608 0.000000 4 C 1.338198 2.398197 1.512369 0.000000 5 H 1.087226 2.276206 3.436597 2.146864 0.000000 6 H 2.146861 3.436599 2.276201 1.087224 2.560877 7 C 2.489819 1.547428 2.531936 2.876686 3.338245 8 H 3.439858 2.171692 3.295863 3.874276 4.254451 9 C 2.876615 2.531912 1.547434 2.489727 3.887965 10 H 3.874314 3.296019 2.171724 3.439815 4.917424 11 H 3.337463 3.681243 1.093131 2.179640 4.297640 12 H 2.179650 1.093131 3.681243 3.337470 2.499104 13 C 2.875025 2.540356 1.556768 2.486473 3.882395 14 H 3.869125 3.289862 2.183847 3.441005 4.909048 15 H 3.287408 3.286693 2.176193 2.769660 4.151407 16 C 2.486393 1.556784 2.540339 2.874963 3.329523 17 H 3.440977 2.183891 3.290031 3.869173 4.255451 18 H 2.769313 2.176132 3.286478 3.287055 3.351154 19 O 2.980602 2.492613 3.483787 3.456320 3.512839 20 O 3.455880 3.483527 2.492530 2.980176 4.265638 21 C 3.262350 3.330006 3.330228 3.262446 3.794440 22 H 4.331826 4.326333 4.326490 4.331887 4.779574 23 H 2.916005 3.452586 3.453008 2.916243 3.212017 6 7 8 9 10 6 H 0.000000 7 C 3.888059 0.000000 8 H 4.917413 1.095991 0.000000 9 C 3.338151 1.551450 2.210258 0.000000 10 H 4.254354 2.210274 2.374601 1.095996 0.000000 11 H 2.499092 3.484518 4.191107 2.176240 2.496173 12 H 4.297646 2.176262 2.496255 3.484514 4.191290 13 C 3.329605 2.926232 3.313324 2.479503 2.698749 14 H 4.255535 3.299208 3.397058 2.693885 2.447193 15 H 3.351512 3.933032 4.375089 3.439945 3.684934 16 C 3.882305 2.479515 2.698596 2.926352 3.313738 17 H 4.909063 2.694068 2.447212 3.299633 3.397859 18 H 4.150980 3.439912 3.684857 3.933013 4.375437 19 O 4.266172 1.427491 2.040262 2.363810 3.097643 20 O 3.512384 2.363810 3.097861 1.427502 2.040316 21 C 3.794632 2.304395 3.105362 2.304443 3.105277 22 H 4.779715 3.162779 3.743824 3.162783 3.743641 23 H 3.212467 2.888340 3.854675 2.888483 3.854741 11 12 13 14 15 11 H 0.000000 12 H 4.773459 0.000000 13 C 2.200658 3.503416 0.000000 14 H 2.531085 4.191652 1.097237 0.000000 15 H 2.508551 4.180834 1.093496 1.758871 0.000000 16 C 3.503420 2.200640 1.556749 2.201125 2.200845 17 H 4.191852 2.531010 2.201142 2.338888 2.928137 18 H 4.180638 2.508528 2.200837 2.928289 2.343329 19 O 4.311508 2.768765 4.234633 4.658162 5.179931 20 O 2.768730 4.311263 3.790748 4.043294 4.633408 21 C 3.870524 3.870226 4.518219 4.952570 5.370493 22 H 4.752330 4.752124 5.520154 5.847375 6.404659 23 H 3.968020 3.967392 4.732002 5.359371 5.423947 16 17 18 19 20 16 C 0.000000 17 H 1.097236 0.000000 18 H 1.093488 1.758883 0.000000 19 O 3.790807 4.043387 4.633424 0.000000 20 O 4.234598 4.658528 5.179659 2.288085 0.000000 21 C 4.518169 4.952728 5.370249 1.413985 1.413987 22 H 5.520142 5.847598 6.404473 2.048050 2.048106 23 H 4.731828 5.359339 5.423491 2.072607 2.072596 21 22 23 21 C 0.000000 22 H 1.095394 0.000000 23 H 1.098264 1.798933 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629656 0.668782 1.480816 2 6 0 -0.728840 1.294288 0.107433 3 6 0 -0.729056 -1.294320 0.106888 4 6 0 -0.629746 -0.669416 1.480530 5 1 0 -0.565956 1.279928 2.377758 6 1 0 -0.566169 -1.280950 2.377213 7 6 0 0.438957 0.775809 -0.765472 8 1 0 0.345485 1.187505 -1.776889 9 6 0 0.438920 -0.775641 -0.765669 10 1 0 0.345679 -1.187096 -1.777212 11 1 0 -0.709506 -2.386754 0.140673 12 1 0 -0.709176 2.386705 0.141678 13 6 0 -2.032801 -0.778152 -0.569387 14 1 0 -2.094491 -1.168900 -1.592832 15 1 0 -2.897594 -1.171581 -0.028017 16 6 0 -2.032754 0.778597 -0.568918 17 1 0 -2.094678 1.169988 -1.592102 18 1 0 -2.897353 1.171747 -0.027054 19 8 0 1.729178 1.144038 -0.278166 20 8 0 1.728981 -1.144047 -0.278042 21 6 0 2.333786 -0.000025 0.291855 22 1 0 3.398695 -0.000081 0.035227 23 1 0 2.206934 0.000034 1.382769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388560 1.1641985 1.0614203 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 675.1309432690 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= 8.99D-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 0.000042 -0.000099 -0.000019 Ang= 0.01 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) = -500.585671313 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000146523 0.001031777 -0.000227465 2 6 -0.000291686 -0.000625016 0.000757333 3 6 -0.000275155 0.000623605 0.000754968 4 6 -0.000166714 -0.001029922 -0.000225259 5 1 0.000025236 -0.000409082 -0.000180847 6 1 0.000026674 0.000408643 -0.000180152 7 6 0.001281068 0.001196202 0.000415190 8 1 0.000098098 0.000154725 -0.000570030 9 6 0.001285817 -0.001198358 0.000425188 10 1 0.000099713 -0.000152701 -0.000569290 11 1 0.000005794 -0.000482614 0.000035300 12 1 0.000009700 0.000483028 0.000035653 13 6 0.000016163 0.000316282 -0.000029802 14 1 -0.000016885 0.000056777 -0.000165114 15 1 -0.000456778 0.000083381 0.000176222 16 6 0.000024119 -0.000313567 -0.000029370 17 1 -0.000016608 -0.000057702 -0.000164931 18 1 -0.000463618 -0.000082735 0.000174539 19 8 -0.001052597 -0.000997560 -0.000150084 20 8 -0.001045997 0.000994899 -0.000158060 21 6 0.000257972 0.000004293 -0.000761244 22 1 0.000698748 -0.000003475 -0.000115344 23 1 0.000103460 -0.000000881 0.000752598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285817 RMS 0.000527254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838294 RMS 0.000254800 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.75D-04 DEPred=-3.56D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5677D-01 Trust test= 1.05D+00 RLast= 8.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01162 0.01273 0.01619 Eigenvalues --- 0.01842 0.01963 0.02913 0.03161 0.03711 Eigenvalues --- 0.04252 0.04477 0.04621 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06948 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08306 Eigenvalues --- 0.08389 0.08819 0.09072 0.09867 0.10131 Eigenvalues --- 0.11744 0.12150 0.12375 0.14938 0.16000 Eigenvalues --- 0.16846 0.18518 0.20504 0.23421 0.24224 Eigenvalues --- 0.25540 0.25597 0.27292 0.27653 0.28063 Eigenvalues --- 0.30084 0.32582 0.32906 0.33018 0.33095 Eigenvalues --- 0.33180 0.33194 0.33357 0.33380 0.33856 Eigenvalues --- 0.34084 0.35490 0.35898 0.36213 0.36479 Eigenvalues --- 0.37853 0.39061 0.51516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20920195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07130 -0.07130 Iteration 1 RMS(Cart)= 0.00567678 RMS(Int)= 0.00002304 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R2 2.52883 0.00035 0.00031 0.00051 0.00082 2.52964 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05372 R4 2.92422 0.00084 -0.00006 0.00326 0.00320 2.92742 R5 2.06572 0.00048 -0.00002 0.00126 0.00123 2.06695 R6 2.94190 0.00045 -0.00002 0.00167 0.00165 2.94354 R7 2.85796 -0.00049 -0.00014 -0.00169 -0.00183 2.85613 R8 2.92423 0.00084 -0.00007 0.00327 0.00319 2.92742 R9 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R10 2.94187 0.00045 -0.00001 0.00167 0.00166 2.94352 R11 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05372 R12 2.07112 0.00057 0.00007 0.00160 0.00167 2.07280 R13 2.93182 0.00063 0.00018 0.00271 0.00289 2.93470 R14 2.69757 -0.00071 -0.00112 -0.00203 -0.00315 2.69441 R15 2.07113 0.00057 0.00007 0.00160 0.00167 2.07280 R16 2.69759 -0.00071 -0.00113 -0.00204 -0.00316 2.69443 R17 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07373 R18 2.06641 0.00042 -0.00021 0.00114 0.00093 2.06733 R19 2.94183 -0.00028 0.00036 -0.00131 -0.00095 2.94088 R20 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06639 0.00042 -0.00021 0.00115 0.00094 2.06733 R22 2.67205 -0.00006 -0.00108 -0.00047 -0.00154 2.67050 R23 2.67205 -0.00006 -0.00107 -0.00047 -0.00154 2.67050 R24 2.06999 0.00071 0.00035 0.00206 0.00241 2.07240 R25 2.07542 0.00074 0.00051 0.00218 0.00269 2.07811 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00079 0.00182 0.00261 2.12086 A3 2.16795 -0.00028 -0.00091 -0.00192 -0.00283 2.16512 A4 1.90095 0.00010 -0.00009 0.00042 0.00033 1.90128 A5 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96445 A6 1.88857 -0.00017 0.00017 -0.00055 -0.00037 1.88819 A7 1.91658 -0.00010 0.00013 -0.00035 -0.00021 1.91637 A8 1.85045 0.00011 -0.00049 0.00113 0.00064 1.85109 A9 1.93876 0.00006 0.00000 -0.00019 -0.00019 1.93857 A10 1.90085 0.00010 -0.00009 0.00048 0.00039 1.90124 A11 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A12 1.88868 -0.00017 0.00017 -0.00062 -0.00045 1.88823 A13 1.91654 -0.00010 0.00014 -0.00031 -0.00017 1.91638 A14 1.85045 0.00011 -0.00048 0.00114 0.00065 1.85110 A15 1.93880 0.00006 -0.00001 -0.00023 -0.00024 1.93857 A16 1.99697 0.00007 0.00013 0.00009 0.00022 1.99720 A17 2.16795 -0.00028 -0.00091 -0.00191 -0.00283 2.16512 A18 2.11826 0.00021 0.00079 0.00182 0.00261 2.12086 A19 1.90747 0.00001 -0.00050 0.00027 -0.00023 1.90723 A20 1.91252 -0.00016 0.00013 -0.00096 -0.00082 1.91170 A21 1.98570 0.00044 0.00002 0.00323 0.00325 1.98895 A22 1.95575 0.00007 -0.00052 -0.00082 -0.00135 1.95441 A23 1.87048 -0.00010 0.00105 -0.00091 0.00015 1.87063 A24 1.83177 -0.00026 -0.00017 -0.00084 -0.00101 1.83076 A25 1.91254 -0.00016 0.00013 -0.00097 -0.00083 1.91171 A26 1.90750 0.00001 -0.00050 0.00027 -0.00023 1.90726 A27 1.98558 0.00044 0.00002 0.00328 0.00331 1.98889 A28 1.95577 0.00007 -0.00052 -0.00086 -0.00138 1.95439 A29 1.83176 -0.00026 -0.00017 -0.00081 -0.00099 1.83077 A30 1.87053 -0.00010 0.00106 -0.00094 0.00012 1.87065 A31 1.91156 0.00000 -0.00027 0.00045 0.00017 1.91173 A32 1.90493 0.00016 -0.00025 0.00205 0.00181 1.90674 A33 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A34 1.86418 0.00004 0.00042 0.00051 0.00093 1.86511 A35 1.93521 -0.00003 -0.00008 -0.00094 -0.00102 1.93419 A36 1.93871 -0.00022 0.00008 -0.00196 -0.00187 1.93683 A37 1.90859 0.00005 0.00009 -0.00004 0.00005 1.90865 A38 1.91160 0.00001 -0.00028 0.00044 0.00016 1.91176 A39 1.90484 0.00016 -0.00024 0.00210 0.00187 1.90670 A40 1.93523 -0.00003 -0.00008 -0.00096 -0.00104 1.93419 A41 1.93870 -0.00022 0.00008 -0.00196 -0.00187 1.93683 A42 1.86421 0.00004 0.00042 0.00050 0.00091 1.86512 A43 1.89165 0.00063 0.00013 0.00439 0.00449 1.89614 A44 1.89170 0.00063 0.00013 0.00436 0.00446 1.89616 A45 1.88521 -0.00063 0.00029 -0.00120 -0.00093 1.88427 A46 1.89789 0.00027 0.00062 0.00141 0.00204 1.89992 A47 1.92944 0.00011 0.00038 0.00007 0.00046 1.92990 A48 1.89796 0.00027 0.00063 0.00136 0.00199 1.89995 A49 1.92942 0.00011 0.00039 0.00005 0.00045 1.92987 A50 1.92303 -0.00013 -0.00224 -0.00164 -0.00388 1.91915 D1 -0.99483 -0.00008 0.00020 -0.00094 -0.00073 -0.99556 D2 -3.12466 -0.00003 -0.00005 -0.00055 -0.00060 -3.12526 D3 1.00928 0.00001 -0.00032 0.00032 -0.00001 1.00927 D4 2.14798 -0.00007 0.00015 -0.00215 -0.00201 2.14597 D5 0.01814 -0.00002 -0.00011 -0.00177 -0.00188 0.01627 D6 -2.13110 0.00002 -0.00038 -0.00090 -0.00128 -2.13238 D7 -0.00003 0.00000 -0.00001 0.00013 0.00011 0.00008 D8 -3.14029 0.00001 -0.00007 -0.00132 -0.00139 3.14151 D9 3.14031 -0.00001 0.00005 0.00138 0.00143 -3.14145 D10 0.00005 0.00000 0.00000 -0.00006 -0.00007 -0.00002 D11 3.09422 -0.00006 -0.00108 -0.00121 -0.00229 3.09193 D12 0.94494 -0.00005 -0.00019 0.00026 0.00007 0.94501 D13 -1.09926 0.00010 -0.00008 -0.00006 -0.00013 -1.09939 D14 -1.03031 -0.00005 -0.00077 -0.00161 -0.00238 -1.03269 D15 3.10359 -0.00004 0.00012 -0.00014 -0.00002 3.10357 D16 1.05940 0.00012 0.00023 -0.00046 -0.00022 1.05918 D17 1.06554 0.00003 -0.00099 -0.00136 -0.00235 1.06319 D18 -1.08375 0.00004 -0.00009 0.00010 0.00001 -1.08374 D19 -3.12794 0.00020 0.00002 -0.00021 -0.00019 -3.12813 D20 -0.95611 0.00001 0.00034 -0.00024 0.00010 -0.95602 D21 -3.08009 0.00001 0.00056 0.00069 0.00125 -3.07884 D22 1.16788 -0.00013 0.00035 -0.00135 -0.00100 1.16688 D23 1.08092 0.00010 0.00007 0.00055 0.00062 1.08154 D24 -1.04306 0.00010 0.00029 0.00149 0.00178 -1.04128 D25 -3.07827 -0.00004 0.00008 -0.00056 -0.00048 -3.07875 D26 -3.12093 0.00008 -0.00007 0.00071 0.00065 -3.12029 D27 1.03828 0.00008 0.00015 0.00165 0.00180 1.04008 D28 -0.99694 -0.00006 -0.00006 -0.00040 -0.00045 -0.99739 D29 0.99492 0.00008 -0.00018 0.00075 0.00056 0.99549 D30 -2.14796 0.00007 -0.00013 0.00215 0.00201 -2.14594 D31 3.12463 0.00003 0.00009 0.00045 0.00054 3.12517 D32 -0.01825 0.00003 0.00014 0.00185 0.00199 -0.01626 D33 -1.00918 -0.00001 0.00034 -0.00051 -0.00017 -1.00935 D34 2.13112 -0.00002 0.00039 0.00089 0.00128 2.13240 D35 -0.94522 0.00005 0.00019 -0.00019 0.00000 -0.94521 D36 -3.09456 0.00007 0.00109 0.00133 0.00241 -3.09215 D37 1.09890 -0.00010 0.00008 0.00018 0.00026 1.09916 D38 -3.10376 0.00004 -0.00013 0.00014 0.00002 -3.10375 D39 1.03008 0.00005 0.00077 0.00166 0.00243 1.03251 D40 -1.05964 -0.00012 -0.00024 0.00051 0.00027 -1.05937 D41 1.08354 -0.00004 0.00009 -0.00008 0.00001 1.08355 D42 -1.06580 -0.00003 0.00099 0.00143 0.00242 -1.06338 D43 3.12766 -0.00020 -0.00002 0.00029 0.00027 3.12793 D44 3.07975 -0.00001 -0.00054 -0.00056 -0.00110 3.07865 D45 -1.16822 0.00013 -0.00034 0.00148 0.00115 -1.16708 D46 0.95583 -0.00001 -0.00033 0.00034 0.00001 0.95585 D47 1.04279 -0.00010 -0.00028 -0.00139 -0.00167 1.04112 D48 3.07800 0.00003 -0.00007 0.00065 0.00058 3.07858 D49 -1.08113 -0.00010 -0.00006 -0.00050 -0.00056 -1.08169 D50 -1.03852 -0.00008 -0.00015 -0.00158 -0.00173 -1.04025 D51 0.99669 0.00006 0.00006 0.00046 0.00052 0.99720 D52 3.12074 -0.00008 0.00007 -0.00068 -0.00062 3.12013 D53 0.00018 0.00000 -0.00001 -0.00002 -0.00003 0.00015 D54 2.12073 -0.00005 -0.00090 -0.00092 -0.00182 2.11891 D55 -2.13833 -0.00029 0.00000 -0.00293 -0.00293 -2.14126 D56 -2.12030 0.00005 0.00089 0.00084 0.00173 -2.11857 D57 0.00025 0.00000 -0.00001 -0.00005 -0.00006 0.00019 D58 2.02437 -0.00024 0.00089 -0.00206 -0.00118 2.02320 D59 2.13883 0.00029 -0.00001 0.00281 0.00280 2.14163 D60 -2.02381 0.00024 -0.00091 0.00192 0.00101 -2.02280 D61 0.00032 0.00000 -0.00001 -0.00009 -0.00010 0.00022 D62 1.84990 -0.00005 0.00036 0.00734 0.00771 1.85761 D63 -2.32275 0.00017 0.00048 0.00907 0.00956 -2.31319 D64 -0.24063 0.00007 0.00030 0.00726 0.00757 -0.23306 D65 -1.85037 0.00005 -0.00035 -0.00723 -0.00758 -1.85795 D66 0.24011 -0.00007 -0.00028 -0.00712 -0.00741 0.23270 D67 2.32227 -0.00017 -0.00046 -0.00896 -0.00944 2.31284 D68 0.00018 0.00000 -0.00001 -0.00004 -0.00005 0.00013 D69 2.10985 0.00002 -0.00035 -0.00014 -0.00049 2.10936 D70 -2.10326 -0.00009 0.00017 -0.00140 -0.00123 -2.10449 D71 -2.10941 -0.00002 0.00032 0.00002 0.00034 -2.10907 D72 0.00025 0.00000 -0.00002 -0.00007 -0.00009 0.00016 D73 2.07033 -0.00011 0.00051 -0.00134 -0.00083 2.06950 D74 2.10375 0.00009 -0.00020 0.00125 0.00104 2.10479 D75 -2.06978 0.00011 -0.00054 0.00115 0.00061 -2.06916 D76 0.00030 0.00000 -0.00002 -0.00011 -0.00013 0.00018 D77 0.40223 -0.00028 -0.00040 -0.01276 -0.01316 0.38907 D78 2.45912 -0.00016 0.00083 -0.01103 -0.01020 2.44892 D79 -1.71081 -0.00008 -0.00129 -0.01211 -0.01340 -1.72421 D80 -0.40201 0.00028 0.00040 0.01270 0.01309 -0.38892 D81 -2.45885 0.00016 -0.00084 0.01094 0.01010 -2.44875 D82 1.71103 0.00008 0.00128 0.01207 0.01335 1.72438 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.044613 0.001800 NO RMS Displacement 0.005676 0.001200 NO Predicted change in Energy=-3.048196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627789 0.668907 1.488153 2 6 0 -0.731517 1.294428 0.116186 3 6 0 -0.731662 -1.294423 0.115427 4 6 0 -0.627922 -0.669722 1.487766 5 1 0 -0.559755 1.277186 2.386189 6 1 0 -0.559990 -1.278535 2.385446 7 6 0 0.435013 0.776689 -0.761841 8 1 0 0.336280 1.187447 -1.774101 9 6 0 0.435005 -0.776289 -0.762190 10 1 0 0.336455 -1.186579 -1.774660 11 1 0 -0.712536 -2.387508 0.149515 12 1 0 -0.712264 2.387490 0.150910 13 6 0 -2.038607 -0.777856 -0.556370 14 1 0 -2.103696 -1.167548 -1.580148 15 1 0 -2.903000 -1.169590 -0.012149 16 6 0 -2.038579 0.778390 -0.555815 17 1 0 -2.103818 1.168816 -1.579303 18 1 0 -2.902861 1.169765 -0.011162 19 8 0 1.727031 1.143070 -0.282858 20 8 0 1.726916 -1.142920 -0.283091 21 6 0 2.342857 -0.000013 0.274966 22 1 0 3.404676 -0.000022 0.000701 23 1 0 2.237906 -0.000141 1.369634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511400 0.000000 3 C 2.397881 2.588852 0.000000 4 C 1.338629 2.397885 1.511399 0.000000 5 H 1.086784 2.276557 3.434980 2.145289 0.000000 6 H 2.145288 3.434982 2.276556 1.086783 2.555721 7 C 2.490711 1.549122 2.533819 2.877963 3.339185 8 H 3.441019 2.173665 3.297044 3.875376 4.256635 9 C 2.877875 2.533809 1.549124 2.490677 3.888264 10 H 3.875377 3.297159 2.173692 3.441015 4.917926 11 H 3.337784 3.682136 1.093783 2.179188 4.296048 12 H 2.179193 1.093782 3.682135 3.337790 2.500501 13 C 2.874649 2.540705 1.557646 2.486004 3.881862 14 H 3.868506 3.289643 2.184845 3.440615 4.908391 15 H 3.287485 3.286821 2.178662 2.770485 4.150847 16 C 2.485985 1.557656 2.540700 2.874579 3.330331 17 H 3.440618 2.184873 3.289752 3.868514 4.256877 18 H 2.770335 2.178645 3.286693 3.287224 3.353950 19 O 2.984374 2.495316 3.484993 3.459354 3.517270 20 O 3.458997 3.484821 2.495271 2.984144 4.267415 21 C 3.277806 3.339545 3.339703 3.277945 3.809679 22 H 4.349799 4.335554 4.335658 4.349910 4.799846 23 H 2.945145 3.473401 3.473692 2.945381 3.239113 6 7 8 9 10 6 H 0.000000 7 C 3.888367 0.000000 8 H 4.917947 1.096877 0.000000 9 C 3.339143 1.552979 2.211328 0.000000 10 H 4.256589 2.211320 2.374026 1.096880 0.000000 11 H 2.500495 3.487060 4.192925 2.178091 2.499013 12 H 4.296053 2.178082 2.499043 3.487044 4.193042 13 C 3.330356 2.928759 3.314420 2.482161 2.700409 14 H 4.256910 3.300716 3.396631 2.695764 2.447965 15 H 3.354106 3.936035 4.376418 3.443766 3.687927 16 C 3.881776 2.482158 2.700279 2.928863 3.314736 17 H 4.908377 2.695862 2.447933 3.301020 3.397202 18 H 4.150536 3.443753 3.687859 3.936053 4.376693 19 O 4.267843 1.425823 2.039599 2.362843 3.096197 20 O 3.517019 2.362862 3.096384 1.425829 2.039624 21 C 3.809890 2.306101 3.104044 2.306121 3.103958 22 H 4.800019 3.162855 3.738323 3.162837 3.738155 23 H 3.239504 2.897771 3.861297 2.897849 3.861313 11 12 13 14 15 11 H 0.000000 12 H 4.774998 0.000000 13 C 2.201753 3.504119 0.000000 14 H 2.532856 4.191770 1.097368 0.000000 15 H 2.511491 4.180757 1.093986 1.759975 0.000000 16 C 3.504110 2.201766 1.556246 2.200039 2.199414 17 H 4.191887 2.532830 2.200040 2.336364 2.926227 18 H 4.180613 2.511541 2.199412 2.926330 2.339355 19 O 4.313168 2.772526 4.236130 4.657938 5.182554 20 O 2.772557 4.312975 3.793036 4.044323 4.637913 21 C 3.879600 3.879346 4.526963 4.957461 5.382319 22 H 4.761688 4.761510 5.526725 5.848450 6.415203 23 H 3.986643 3.986173 4.754251 5.377133 5.450307 16 17 18 19 20 16 C 0.000000 17 H 1.097367 0.000000 18 H 1.093985 1.759981 0.000000 19 O 3.793062 4.044359 4.637934 0.000000 20 O 4.236126 4.658198 5.182402 2.285990 0.000000 21 C 4.526929 4.957559 5.382175 1.413169 1.413169 22 H 5.526722 5.848598 6.415105 2.049770 2.049789 23 H 4.754134 5.377105 5.450024 2.073320 2.073296 21 22 23 21 C 0.000000 22 H 1.096669 0.000000 23 H 1.099687 1.798703 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636599 0.669074 1.480555 2 6 0 -0.730922 1.294414 0.107827 3 6 0 -0.731077 -1.294437 0.107410 4 6 0 -0.636738 -0.669555 1.480344 5 1 0 -0.574715 1.277471 2.378956 6 1 0 -0.574960 -1.278250 2.378549 7 6 0 0.441593 0.776554 -0.762119 8 1 0 0.349799 1.187179 -1.775086 9 6 0 0.441578 -0.776425 -0.762262 10 1 0 0.349964 -1.186848 -1.775330 11 1 0 -0.712191 -2.387517 0.141773 12 1 0 -0.711902 2.387481 0.142538 13 6 0 -2.033386 -0.777953 -0.573393 14 1 0 -2.091462 -1.167779 -1.597541 15 1 0 -2.901489 -1.169611 -0.035055 16 6 0 -2.033353 0.778294 -0.573044 17 1 0 -2.091577 1.168584 -1.597006 18 1 0 -2.901344 1.169744 -0.034376 19 8 0 1.730301 1.142992 -0.274345 20 8 0 1.730175 -1.142998 -0.274276 21 6 0 2.342284 -0.000020 0.287837 22 1 0 3.405958 -0.000070 0.020852 23 1 0 2.229837 -0.000003 1.381760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401477 1.1612120 1.0588804 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 674.8126721216 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= 9.02D-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 0.000020 0.000686 -0.000004 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.585701305 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000124600 0.000145092 -0.000073882 2 6 -0.000090044 0.000002596 0.000340929 3 6 -0.000090197 -0.000003304 0.000341792 4 6 0.000131676 -0.000144014 -0.000075605 5 1 -0.000003536 -0.000025302 -0.000075407 6 1 -0.000003009 0.000025102 -0.000074867 7 6 0.000251016 0.000268890 -0.000236303 8 1 0.000014863 0.000034880 -0.000066271 9 6 0.000249341 -0.000272836 -0.000235237 10 1 0.000013505 -0.000035681 -0.000065173 11 1 -0.000004793 -0.000089804 -0.000029313 12 1 -0.000005755 0.000090153 -0.000028943 13 6 0.000245929 0.000136599 -0.000060137 14 1 -0.000038020 -0.000046464 -0.000023949 15 1 -0.000017188 -0.000070257 0.000044699 16 6 0.000249530 -0.000135322 -0.000058363 17 1 -0.000037140 0.000047039 -0.000023576 18 1 -0.000018440 0.000070308 0.000043949 19 8 -0.000517224 0.000193374 0.000153603 20 8 -0.000517848 -0.000192862 0.000147534 21 6 0.000234458 0.000000558 0.000265633 22 1 -0.000063231 -0.000000081 -0.000267766 23 1 -0.000108489 0.000001335 0.000056652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517848 RMS 0.000162483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388565 RMS 0.000087777 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.00D-05 DEPred=-3.05D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 8.4853D-01 1.2223D-01 Trust test= 9.84D-01 RLast= 4.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01060 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04478 0.04605 0.04832 0.04886 Eigenvalues --- 0.04944 0.05006 0.05551 0.06534 0.06862 Eigenvalues --- 0.07467 0.07565 0.07737 0.07812 0.08229 Eigenvalues --- 0.08376 0.08839 0.09655 0.10132 0.10206 Eigenvalues --- 0.11745 0.12148 0.12399 0.15048 0.16000 Eigenvalues --- 0.16865 0.18519 0.21700 0.23601 0.24233 Eigenvalues --- 0.25339 0.25541 0.27289 0.28065 0.28738 Eigenvalues --- 0.29827 0.32506 0.32906 0.33018 0.33091 Eigenvalues --- 0.33187 0.33196 0.33346 0.33380 0.33757 Eigenvalues --- 0.33931 0.34914 0.35916 0.36213 0.36242 Eigenvalues --- 0.37282 0.39087 0.51341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.93789882D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97889 0.04008 -0.01897 Iteration 1 RMS(Cart)= 0.00121828 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R2 2.52964 0.00013 0.00007 0.00019 0.00026 2.52990 R3 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R5 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R6 2.94354 -0.00011 -0.00004 -0.00025 -0.00029 2.94326 R7 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R8 2.92742 -0.00010 -0.00009 0.00027 0.00018 2.92760 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94352 -0.00011 -0.00004 -0.00023 -0.00027 2.94325 R11 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07280 0.00007 -0.00002 0.00037 0.00035 2.07315 R13 2.93470 0.00026 -0.00001 0.00178 0.00177 2.93648 R14 2.69441 -0.00039 -0.00023 -0.00112 -0.00135 2.69306 R15 2.07280 0.00007 -0.00002 0.00037 0.00035 2.07315 R16 2.69443 -0.00039 -0.00023 -0.00112 -0.00136 2.69307 R17 2.07373 0.00004 -0.00003 0.00015 0.00012 2.07385 R18 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06758 R19 2.94088 0.00007 0.00012 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06758 R22 2.67050 0.00021 -0.00025 0.00041 0.00016 2.67066 R23 2.67050 0.00021 -0.00025 0.00042 0.00016 2.67067 R24 2.07240 0.00001 0.00004 0.00024 0.00028 2.07269 R25 2.07811 0.00007 0.00008 0.00041 0.00049 2.07860 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.12086 -0.00004 0.00015 0.00004 0.00020 2.12106 A3 2.16512 0.00001 -0.00018 -0.00024 -0.00042 2.16470 A4 1.90128 -0.00006 -0.00003 -0.00080 -0.00083 1.90045 A5 1.96445 0.00001 0.00006 0.00027 0.00033 1.96479 A6 1.88819 0.00005 0.00005 0.00069 0.00074 1.88894 A7 1.91637 0.00002 0.00004 -0.00009 -0.00006 1.91631 A8 1.85109 -0.00006 -0.00014 -0.00007 -0.00021 1.85087 A9 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A10 1.90124 -0.00006 -0.00003 -0.00079 -0.00082 1.90042 A11 1.96445 0.00001 0.00006 0.00027 0.00033 1.96478 A12 1.88823 0.00005 0.00006 0.00068 0.00073 1.88896 A13 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A14 1.85110 -0.00006 -0.00014 -0.00007 -0.00021 1.85088 A15 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A16 1.99720 0.00003 0.00003 0.00020 0.00022 1.99742 A17 2.16512 0.00001 -0.00018 -0.00024 -0.00042 2.16470 A18 2.12086 -0.00004 0.00015 0.00004 0.00020 2.12106 A19 1.90723 0.00009 -0.00013 0.00090 0.00077 1.90801 A20 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A21 1.98895 -0.00023 -0.00006 -0.00198 -0.00204 1.98691 A22 1.95441 -0.00002 -0.00011 0.00061 0.00050 1.95491 A23 1.87063 0.00007 0.00028 0.00062 0.00090 1.87152 A24 1.83076 0.00008 -0.00002 0.00006 0.00003 1.83079 A25 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A26 1.90726 0.00009 -0.00013 0.00090 0.00077 1.90803 A27 1.98889 -0.00023 -0.00006 -0.00196 -0.00203 1.98686 A28 1.95439 -0.00002 -0.00011 0.00061 0.00050 1.95490 A29 1.83077 0.00008 -0.00002 0.00005 0.00002 1.83079 A30 1.87065 0.00007 0.00028 0.00062 0.00090 1.87155 A31 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A32 1.90674 -0.00006 -0.00010 -0.00030 -0.00040 1.90633 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86511 -0.00001 0.00009 -0.00025 -0.00016 1.86495 A35 1.93419 0.00003 0.00000 0.00021 0.00021 1.93440 A36 1.93683 0.00000 0.00006 -0.00011 -0.00005 1.93678 A37 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A38 1.91176 0.00000 -0.00008 0.00023 0.00015 1.91191 A39 1.90670 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A40 1.93419 0.00003 0.00000 0.00021 0.00021 1.93440 A41 1.93683 0.00000 0.00006 -0.00011 -0.00005 1.93678 A42 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A43 1.89614 -0.00012 -0.00006 0.00091 0.00084 1.89698 A44 1.89616 -0.00012 -0.00006 0.00090 0.00084 1.89700 A45 1.88427 0.00010 0.00010 0.00051 0.00061 1.88488 A46 1.89992 -0.00009 0.00012 -0.00086 -0.00074 1.89918 A47 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92987 A48 1.89995 -0.00009 0.00012 -0.00087 -0.00075 1.89920 A49 1.92987 -0.00005 0.00009 -0.00011 -0.00002 1.92985 A50 1.91915 0.00019 -0.00051 0.00140 0.00089 1.92004 D1 -0.99556 -0.00003 0.00007 -0.00074 -0.00067 -0.99623 D2 -3.12526 -0.00002 0.00000 -0.00023 -0.00023 -3.12550 D3 1.00927 -0.00010 -0.00009 -0.00087 -0.00096 1.00831 D4 2.14597 0.00001 0.00008 -0.00074 -0.00066 2.14531 D5 0.01627 0.00002 0.00001 -0.00024 -0.00023 0.01604 D6 -2.13238 -0.00006 -0.00007 -0.00088 -0.00095 -2.13334 D7 0.00008 0.00000 -0.00001 -0.00006 -0.00007 0.00001 D8 3.14151 0.00004 0.00001 0.00000 0.00002 3.14152 D9 -3.14145 -0.00004 -0.00002 -0.00006 -0.00007 -3.14152 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 3.09193 0.00004 -0.00024 0.00169 0.00145 3.09339 D12 0.94501 0.00001 -0.00005 0.00050 0.00045 0.94545 D13 -1.09939 0.00005 -0.00002 0.00183 0.00181 -1.09758 D14 -1.03269 0.00003 -0.00016 0.00144 0.00128 -1.03141 D15 3.10357 0.00000 0.00003 0.00024 0.00028 3.10384 D16 1.05918 0.00004 0.00007 0.00157 0.00164 1.06081 D17 1.06319 0.00004 -0.00021 0.00132 0.00111 1.06430 D18 -1.08374 0.00001 -0.00002 0.00013 0.00010 -1.08364 D19 -3.12813 0.00005 0.00001 0.00145 0.00146 -3.12667 D20 -0.95602 0.00009 0.00009 0.00087 0.00096 -0.95506 D21 -3.07884 0.00003 0.00012 0.00034 0.00046 -3.07838 D22 1.16688 0.00008 0.00011 0.00068 0.00080 1.16767 D23 1.08154 0.00002 0.00001 0.00024 0.00025 1.08179 D24 -1.04128 -0.00004 0.00004 -0.00029 -0.00025 -1.04153 D25 -3.07875 0.00000 0.00003 0.00005 0.00009 -3.07866 D26 -3.12029 0.00002 -0.00003 0.00007 0.00004 -3.12024 D27 1.04008 -0.00004 0.00000 -0.00046 -0.00046 1.03962 D28 -0.99739 0.00000 -0.00001 -0.00011 -0.00012 -0.99751 D29 0.99549 0.00003 -0.00006 0.00081 0.00075 0.99624 D30 -2.14594 0.00000 -0.00008 0.00075 0.00067 -2.14527 D31 3.12517 0.00002 0.00001 0.00031 0.00033 3.12550 D32 -0.01626 -0.00002 0.00000 0.00025 0.00024 -0.01602 D33 -1.00935 0.00010 0.00009 0.00095 0.00105 -1.00831 D34 2.13240 0.00006 0.00008 0.00088 0.00096 2.13337 D35 -0.94521 -0.00001 0.00005 -0.00042 -0.00037 -0.94558 D36 -3.09215 -0.00004 0.00024 -0.00161 -0.00137 -3.09352 D37 1.09916 -0.00005 0.00002 -0.00175 -0.00173 1.09743 D38 -3.10375 0.00000 -0.00003 -0.00017 -0.00020 -3.10395 D39 1.03251 -0.00003 0.00015 -0.00136 -0.00121 1.03130 D40 -1.05937 -0.00004 -0.00007 -0.00150 -0.00157 -1.06094 D41 1.08355 -0.00001 0.00002 -0.00005 -0.00003 1.08353 D42 -1.06338 -0.00004 0.00021 -0.00124 -0.00103 -1.06441 D43 3.12793 -0.00005 -0.00001 -0.00138 -0.00139 3.12653 D44 3.07865 -0.00003 -0.00012 -0.00025 -0.00038 3.07828 D45 -1.16708 -0.00008 -0.00011 -0.00060 -0.00071 -1.16779 D46 0.95585 -0.00009 -0.00009 -0.00079 -0.00088 0.95497 D47 1.04112 0.00004 -0.00004 0.00037 0.00033 1.04145 D48 3.07858 0.00000 -0.00003 0.00003 -0.00001 3.07857 D49 -1.08169 -0.00002 0.00000 -0.00017 -0.00017 -1.08186 D50 -1.04025 0.00004 0.00000 0.00054 0.00054 -1.03972 D51 0.99720 0.00000 0.00000 0.00020 0.00020 0.99740 D52 3.12013 -0.00002 0.00003 0.00000 0.00003 3.12016 D53 0.00015 0.00000 0.00000 -0.00007 -0.00007 0.00009 D54 2.11891 0.00010 -0.00020 0.00131 0.00111 2.12002 D55 -2.14126 0.00023 0.00006 0.00238 0.00244 -2.13883 D56 -2.11857 -0.00010 0.00020 -0.00145 -0.00125 -2.11983 D57 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00011 D58 2.02320 0.00012 0.00026 0.00099 0.00125 2.02445 D59 2.14163 -0.00023 -0.00006 -0.00252 -0.00258 2.13905 D60 -2.02280 -0.00013 -0.00026 -0.00114 -0.00140 -2.02420 D61 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D62 1.85761 -0.00004 -0.00007 0.00189 0.00182 1.85943 D63 -2.31319 -0.00002 -0.00007 0.00222 0.00214 -2.31104 D64 -0.23306 0.00004 -0.00008 0.00324 0.00316 -0.22990 D65 -1.85795 0.00004 0.00007 -0.00175 -0.00169 -1.85964 D66 0.23270 -0.00004 0.00008 -0.00312 -0.00303 0.22967 D67 2.31284 0.00002 0.00008 -0.00209 -0.00202 2.31082 D68 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00006 D69 2.10936 0.00004 -0.00008 0.00049 0.00041 2.10977 D70 -2.10449 0.00005 0.00007 0.00023 0.00030 -2.10419 D71 -2.10907 -0.00004 0.00008 -0.00063 -0.00055 -2.10962 D72 0.00016 0.00000 0.00000 -0.00007 -0.00008 0.00008 D73 2.06950 0.00001 0.00015 -0.00034 -0.00019 2.06931 D74 2.10479 -0.00005 -0.00008 -0.00037 -0.00045 2.10434 D75 -2.06916 -0.00001 -0.00016 0.00018 0.00003 -2.06914 D76 0.00018 0.00000 0.00000 -0.00008 -0.00008 0.00009 D77 0.38907 -0.00005 0.00017 -0.00538 -0.00521 0.38386 D78 2.44892 -0.00015 0.00044 -0.00660 -0.00616 2.44276 D79 -1.72421 -0.00002 -0.00006 -0.00549 -0.00556 -1.72977 D80 -0.38892 0.00005 -0.00017 0.00533 0.00516 -0.38376 D81 -2.44875 0.00015 -0.00044 0.00654 0.00611 -2.44265 D82 1.72438 0.00001 0.00006 0.00543 0.00549 1.72987 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005673 0.001800 NO RMS Displacement 0.001219 0.001200 NO Predicted change in Energy=-4.845681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626892 0.668989 1.487495 2 6 0 -0.731945 1.294672 0.116076 3 6 0 -0.732051 -1.294652 0.115322 4 6 0 -0.626956 -0.669777 1.487107 5 1 0 -0.558016 1.276817 2.385608 6 1 0 -0.558127 -1.278131 2.384865 7 6 0 0.434812 0.777174 -0.761970 8 1 0 0.337380 1.188536 -1.774311 9 6 0 0.434791 -0.776742 -0.762361 10 1 0 0.337462 -1.187583 -1.774926 11 1 0 -0.713169 -2.387913 0.149303 12 1 0 -0.712959 2.387911 0.150689 13 6 0 -2.038595 -0.777803 -0.556706 14 1 0 -2.103922 -1.167763 -1.580434 15 1 0 -2.903037 -1.169507 -0.012285 16 6 0 -2.038560 0.778324 -0.556204 17 1 0 -2.103954 1.168951 -1.579673 18 1 0 -2.902935 1.169713 -0.011451 19 8 0 1.724923 1.143390 -0.279856 20 8 0 1.724827 -1.143241 -0.280252 21 6 0 2.341991 -0.000046 0.276079 22 1 0 3.402915 -0.000029 -0.002217 23 1 0 2.240160 -0.000244 1.371304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511061 0.000000 3 C 2.397875 2.589324 0.000000 4 C 1.338766 2.397876 1.511061 0.000000 5 H 1.086648 2.276257 3.434667 2.145060 0.000000 6 H 2.145060 3.434667 2.276257 1.086647 2.554948 7 C 2.489781 1.549222 2.534496 2.877388 3.338052 8 H 3.440804 2.174462 3.298578 3.875580 4.256108 9 C 2.877354 2.534498 1.549219 2.489750 3.887477 10 H 3.875595 3.298652 2.174480 3.440797 4.917844 11 H 3.338091 3.682782 1.093952 2.179253 4.295971 12 H 2.179255 1.093952 3.682782 3.338093 2.500680 13 C 2.874869 2.540693 1.557502 2.486275 3.882111 14 H 3.868781 3.289993 2.184885 3.440818 4.908695 15 H 3.287894 3.286685 2.178331 2.771002 4.151327 16 C 2.486255 1.557504 2.540697 2.874846 3.330880 17 H 3.440813 2.184898 3.290055 3.868796 4.257348 18 H 2.770908 2.178319 3.286624 3.287777 3.354997 19 O 2.979869 2.493160 3.483810 3.455585 3.512024 20 O 3.455387 3.483708 2.493122 2.979700 4.263199 21 C 3.275577 3.339307 3.339398 3.275633 3.806642 22 H 4.348123 4.334433 4.334490 4.348162 4.798022 23 H 2.946416 3.476466 3.476639 2.946531 3.238748 6 7 8 9 10 6 H 0.000000 7 C 3.887516 0.000000 8 H 4.917838 1.097063 0.000000 9 C 3.338010 1.553917 2.212657 0.000000 10 H 4.256071 2.212652 2.376119 1.097065 0.000000 11 H 2.500678 3.487987 4.194631 2.178259 2.499455 12 H 4.295973 2.178255 2.499468 3.487982 4.194703 13 C 3.330909 2.928793 3.315767 2.481922 2.701413 14 H 4.257377 3.301186 3.398483 2.695775 2.449199 15 H 3.355105 3.936093 4.377831 3.443541 3.688911 16 C 3.882084 2.481916 2.701323 2.928856 3.315954 17 H 4.908702 2.695822 2.449158 3.301355 3.398807 18 H 4.151192 3.443532 3.688858 3.936111 4.377997 19 O 4.263428 1.425108 2.039782 2.363082 3.097372 20 O 3.511827 2.363089 3.097484 1.425112 2.039804 21 C 3.806726 2.306284 3.104077 2.306301 3.104030 22 H 4.798079 3.160839 3.735038 3.160832 3.734941 23 H 3.238938 2.900779 3.863763 2.900833 3.863780 11 12 13 14 15 11 H 0.000000 12 H 4.775824 0.000000 13 C 2.201740 3.504207 0.000000 14 H 2.532775 4.192181 1.097432 0.000000 15 H 2.511204 4.180697 1.094114 1.760022 0.000000 16 C 3.504206 2.201746 1.556127 2.200131 2.199367 17 H 4.192245 2.532762 2.200133 2.336714 2.926367 18 H 4.180624 2.511233 2.199364 2.926418 2.339220 19 O 4.312605 2.770825 4.234583 4.657572 5.180646 20 O 2.770839 4.312488 3.791216 4.043562 4.635690 21 C 3.879688 3.879533 4.526364 4.957453 5.381552 22 H 4.760997 4.760888 5.524710 5.846334 6.413486 23 H 3.989536 3.989248 4.757055 5.380233 5.452887 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094114 1.760026 0.000000 19 O 3.791232 4.043571 4.635709 0.000000 20 O 4.234577 4.657713 5.180559 2.286631 0.000000 21 C 4.526342 4.957498 5.381473 1.413252 1.413256 22 H 5.524706 5.846407 6.413433 2.049426 2.049443 23 H 4.756984 5.380205 5.452727 2.073571 2.073559 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.099948 1.799599 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633654 0.669233 1.480177 2 6 0 -0.730871 1.294653 0.108059 3 6 0 -0.730952 -1.294671 0.107800 4 6 0 -0.633705 -0.669533 1.480044 5 1 0 -0.569917 1.277233 2.378552 6 1 0 -0.570004 -1.277715 2.378297 7 6 0 0.440889 0.776998 -0.763204 8 1 0 0.349242 1.188165 -1.776164 9 6 0 0.440883 -0.776919 -0.763298 10 1 0 0.349347 -1.187954 -1.776325 11 1 0 -0.712256 -2.387925 0.142098 12 1 0 -0.712092 2.387899 0.142572 13 6 0 -2.033638 -0.777962 -0.571783 14 1 0 -2.093109 -1.168119 -1.595794 15 1 0 -2.901174 -1.169570 -0.032238 16 6 0 -2.033618 0.778165 -0.571579 17 1 0 -2.093164 1.168595 -1.595480 18 1 0 -2.901095 1.169650 -0.031850 19 8 0 1.728221 1.143317 -0.273794 20 8 0 1.728146 -1.143314 -0.273753 21 6 0 2.342110 -0.000006 0.285878 22 1 0 3.404607 -0.000033 0.013650 23 1 0 2.234021 0.000004 1.380502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401108 1.1622032 1.0594342 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 674.9020408872 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= 9.00D-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 0.000026 -0.000422 -0.000007 Ang= 0.05 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) = -500.585707363 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024064 -0.000089373 0.000002238 2 6 -0.000075410 0.000025139 0.000002574 3 6 -0.000075827 -0.000024763 0.000003235 4 6 0.000022542 0.000089489 0.000001808 5 1 0.000011898 0.000042311 -0.000011050 6 1 0.000011518 -0.000042429 -0.000010869 7 6 -0.000017106 -0.000044133 -0.000163831 8 1 0.000000932 -0.000042413 0.000020556 9 6 -0.000016854 0.000044080 -0.000162511 10 1 0.000000691 0.000041658 0.000021465 11 1 0.000004713 0.000021506 -0.000017212 12 1 0.000003874 -0.000021500 -0.000017118 13 6 0.000057695 0.000033964 0.000037637 14 1 -0.000009795 -0.000025083 0.000014079 15 1 0.000007097 -0.000022691 -0.000015425 16 6 0.000057603 -0.000033902 0.000039168 17 1 -0.000009360 0.000025223 0.000013874 18 1 0.000006819 0.000022755 -0.000016260 19 8 -0.000131529 0.000124310 0.000144317 20 8 -0.000129904 -0.000123818 0.000140636 21 6 0.000407227 -0.000000600 0.000179997 22 1 -0.000079470 -0.000000367 -0.000076194 23 1 -0.000071420 0.000000641 -0.000131114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407227 RMS 0.000080862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129856 RMS 0.000031503 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.06D-06 DEPred=-4.85D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 8.4853D-01 5.2611D-02 Trust test= 1.25D+00 RLast= 1.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00737 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04851 0.04891 Eigenvalues --- 0.04943 0.05016 0.05466 0.06535 0.06683 Eigenvalues --- 0.07456 0.07566 0.07740 0.07887 0.08383 Eigenvalues --- 0.08481 0.08779 0.09207 0.10140 0.10348 Eigenvalues --- 0.11747 0.12151 0.12550 0.15279 0.16000 Eigenvalues --- 0.16852 0.18523 0.21800 0.23935 0.24231 Eigenvalues --- 0.25541 0.25935 0.27255 0.28066 0.28813 Eigenvalues --- 0.29980 0.32705 0.32906 0.33018 0.33085 Eigenvalues --- 0.33190 0.33201 0.33361 0.33380 0.33884 Eigenvalues --- 0.34503 0.35544 0.35928 0.36213 0.37123 Eigenvalues --- 0.39098 0.39360 0.52127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.09964452D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38995 -0.35056 -0.06170 0.02231 Iteration 1 RMS(Cart)= 0.00116993 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R2 2.52990 -0.00004 0.00004 0.00002 0.00006 2.52996 R3 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R4 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92779 R5 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R6 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R7 2.85549 0.00000 -0.00028 0.00007 -0.00020 2.85529 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92779 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94325 -0.00006 -0.00004 -0.00031 -0.00034 2.94291 R11 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R13 2.93648 -0.00006 0.00075 -0.00053 0.00022 2.93670 R14 2.69306 0.00005 -0.00030 0.00002 -0.00028 2.69278 R15 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R16 2.69307 0.00005 -0.00030 0.00002 -0.00028 2.69279 R17 2.07385 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R19 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R21 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.67066 0.00013 0.00034 0.00009 0.00042 2.67108 R23 2.67067 0.00013 0.00034 0.00009 0.00042 2.67109 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07265 R25 2.07860 -0.00012 0.00014 -0.00037 -0.00024 2.07836 A1 1.99742 0.00000 0.00005 -0.00005 0.00001 1.99743 A2 2.12106 -0.00004 -0.00007 -0.00009 -0.00016 2.12090 A3 2.16470 0.00004 0.00001 0.00014 0.00015 2.16485 A4 1.90045 -0.00003 -0.00028 -0.00032 -0.00060 1.89985 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88894 0.00001 0.00022 0.00016 0.00038 1.88931 A7 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A8 1.85087 0.00002 0.00009 0.00016 0.00025 1.85113 A9 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A10 1.90042 -0.00003 -0.00028 -0.00030 -0.00058 1.89984 A11 1.96478 0.00001 0.00005 0.00014 0.00020 1.96498 A12 1.88896 0.00001 0.00021 0.00014 0.00036 1.88932 A13 1.91632 0.00000 -0.00007 -0.00012 -0.00019 1.91613 A14 1.85088 0.00002 0.00009 0.00016 0.00025 1.85113 A15 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A16 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A17 2.16470 0.00004 0.00001 0.00014 0.00015 2.16485 A18 2.12106 -0.00004 -0.00007 -0.00009 -0.00016 2.12090 A19 1.90801 0.00003 0.00045 0.00003 0.00048 1.90849 A20 1.91152 0.00000 -0.00014 0.00007 -0.00008 1.91144 A21 1.98691 -0.00006 -0.00067 -0.00048 -0.00115 1.98576 A22 1.95491 -0.00002 0.00030 -0.00038 -0.00007 1.95483 A23 1.87152 0.00003 0.00003 0.00059 0.00062 1.87214 A24 1.83079 0.00003 0.00002 0.00015 0.00017 1.83096 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90803 0.00003 0.00045 0.00002 0.00047 1.90851 A27 1.98686 -0.00006 -0.00067 -0.00046 -0.00112 1.98574 A28 1.95490 -0.00002 0.00030 -0.00038 -0.00007 1.95482 A29 1.83079 0.00003 0.00002 0.00015 0.00017 1.83096 A30 1.87155 0.00003 0.00002 0.00058 0.00060 1.87215 A31 1.91189 -0.00001 0.00016 -0.00025 -0.00009 1.91180 A32 1.90633 -0.00001 -0.00001 -0.00009 -0.00010 1.90623 A33 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A34 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A37 1.90888 0.00000 0.00006 0.00000 0.00006 1.90894 A38 1.91191 -0.00001 0.00015 -0.00026 -0.00011 1.91180 A39 1.90632 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A41 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A42 1.86495 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A43 1.89698 0.00001 0.00047 0.00059 0.00105 1.89803 A44 1.89700 0.00001 0.00046 0.00059 0.00104 1.89804 A45 1.88488 -0.00005 0.00011 0.00009 0.00019 1.88507 A46 1.89918 0.00002 -0.00040 0.00047 0.00007 1.89926 A47 1.92987 -0.00004 -0.00011 -0.00059 -0.00070 1.92917 A48 1.89920 0.00002 -0.00041 0.00047 0.00006 1.89927 A49 1.92985 -0.00004 -0.00011 -0.00058 -0.00069 1.92916 A50 1.92004 0.00009 0.00090 0.00018 0.00107 1.92111 D1 -0.99623 -0.00002 -0.00035 -0.00020 -0.00055 -0.99678 D2 -3.12550 0.00000 -0.00010 0.00008 -0.00002 -3.12551 D3 1.00831 -0.00001 -0.00027 -0.00009 -0.00036 1.00795 D4 2.14531 -0.00002 -0.00038 -0.00074 -0.00112 2.14419 D5 0.01604 0.00000 -0.00013 -0.00046 -0.00059 0.01545 D6 -2.13334 -0.00001 -0.00030 -0.00063 -0.00093 -2.13427 D7 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 D8 3.14152 0.00000 -0.00003 -0.00056 -0.00058 3.14094 D9 -3.14152 0.00000 0.00001 0.00057 0.00059 -3.14093 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 3.09339 0.00001 0.00082 -0.00016 0.00065 3.09404 D12 0.94545 0.00002 0.00024 0.00025 0.00048 0.94594 D13 -1.09758 0.00002 0.00072 0.00030 0.00103 -1.09655 D14 -1.03141 0.00000 0.00065 -0.00027 0.00038 -1.03103 D15 3.10384 0.00001 0.00007 0.00014 0.00020 3.10405 D16 1.06081 0.00001 0.00056 0.00020 0.00075 1.06157 D17 1.06430 0.00000 0.00065 -0.00027 0.00038 1.06467 D18 -1.08364 0.00001 0.00007 0.00013 0.00020 -1.08343 D19 -3.12667 0.00001 0.00056 0.00019 0.00075 -3.12592 D20 -0.95506 0.00001 0.00027 0.00005 0.00032 -0.95474 D21 -3.07838 0.00000 0.00005 0.00001 0.00006 -3.07832 D22 1.16767 0.00002 0.00016 0.00034 0.00050 1.16818 D23 1.08179 -0.00001 0.00010 -0.00016 -0.00006 1.08173 D24 -1.04153 -0.00002 -0.00012 -0.00020 -0.00032 -1.04185 D25 -3.07866 0.00000 -0.00001 0.00013 0.00012 -3.07854 D26 -3.12024 -0.00001 0.00006 -0.00022 -0.00015 -3.12040 D27 1.03962 -0.00002 -0.00016 -0.00026 -0.00041 1.03920 D28 -0.99751 0.00001 -0.00005 0.00007 0.00002 -0.99748 D29 0.99624 0.00002 0.00037 0.00016 0.00054 0.99678 D30 -2.14527 0.00002 0.00038 0.00072 0.00110 -2.14417 D31 3.12550 0.00000 0.00012 -0.00011 0.00001 3.12551 D32 -0.01602 0.00000 0.00013 0.00045 0.00058 -0.01544 D33 -1.00831 0.00001 0.00029 0.00006 0.00035 -1.00796 D34 2.13337 0.00001 0.00030 0.00062 0.00092 2.13428 D35 -0.94558 -0.00002 -0.00020 -0.00021 -0.00041 -0.94599 D36 -3.09352 -0.00001 -0.00078 0.00020 -0.00058 -3.09410 D37 1.09743 -0.00002 -0.00069 -0.00025 -0.00095 1.09648 D38 -3.10395 -0.00001 -0.00004 -0.00011 -0.00015 -3.10410 D39 1.03130 0.00000 -0.00062 0.00030 -0.00032 1.03098 D40 -1.06094 0.00000 -0.00053 -0.00015 -0.00068 -1.06162 D41 1.08353 -0.00001 -0.00004 -0.00010 -0.00014 1.08338 D42 -1.06441 0.00000 -0.00062 0.00030 -0.00031 -1.06472 D43 3.12653 -0.00001 -0.00053 -0.00015 -0.00068 3.12586 D44 3.07828 0.00000 -0.00002 0.00003 0.00001 3.07829 D45 -1.16779 -0.00002 -0.00013 -0.00030 -0.00043 -1.16821 D46 0.95497 -0.00001 -0.00024 -0.00002 -0.00026 0.95470 D47 1.04145 0.00002 0.00015 0.00022 0.00037 1.04182 D48 3.07857 0.00000 0.00004 -0.00010 -0.00006 3.07851 D49 -1.08186 0.00001 -0.00007 0.00017 0.00010 -1.08176 D50 -1.03972 0.00002 0.00019 0.00029 0.00048 -1.03924 D51 0.99740 -0.00001 0.00008 -0.00004 0.00004 0.99745 D52 3.12016 0.00001 -0.00003 0.00024 0.00021 3.12036 D53 0.00009 0.00000 -0.00003 -0.00002 -0.00005 0.00004 D54 2.12002 0.00002 0.00065 -0.00019 0.00045 2.12047 D55 -2.13883 0.00006 0.00084 0.00040 0.00123 -2.13759 D56 -2.11983 -0.00002 -0.00070 0.00014 -0.00056 -2.12038 D57 0.00011 0.00000 -0.00003 -0.00003 -0.00006 0.00005 D58 2.02445 0.00004 0.00016 0.00056 0.00072 2.02517 D59 2.13905 -0.00006 -0.00089 -0.00046 -0.00135 2.13770 D60 -2.02420 -0.00004 -0.00022 -0.00063 -0.00086 -2.02505 D61 0.00014 0.00000 -0.00003 -0.00004 -0.00008 0.00006 D62 1.85943 0.00002 0.00090 0.00202 0.00292 1.86235 D63 -2.31104 0.00003 0.00106 0.00218 0.00324 -2.30780 D64 -0.22990 0.00003 0.00144 0.00210 0.00354 -0.22636 D65 -1.85964 -0.00002 -0.00085 -0.00196 -0.00281 -1.86245 D66 0.22967 -0.00003 -0.00139 -0.00203 -0.00342 0.22625 D67 2.31082 -0.00003 -0.00101 -0.00211 -0.00312 2.30770 D68 0.00006 0.00000 -0.00003 -0.00002 -0.00004 0.00002 D69 2.10977 0.00000 0.00025 -0.00023 0.00002 2.10979 D70 -2.10419 0.00000 0.00001 -0.00009 -0.00008 -2.10427 D71 -2.10962 0.00000 -0.00030 0.00019 -0.00011 -2.10973 D72 0.00008 0.00000 -0.00003 -0.00003 -0.00005 0.00003 D73 2.06931 0.00000 -0.00026 0.00011 -0.00015 2.06916 D74 2.10434 0.00000 -0.00007 0.00005 -0.00003 2.10432 D75 -2.06914 0.00000 0.00020 -0.00017 0.00003 -2.06910 D76 0.00009 0.00000 -0.00003 -0.00003 -0.00006 0.00003 D77 0.38386 -0.00007 -0.00242 -0.00357 -0.00599 0.37786 D78 2.44276 -0.00007 -0.00307 -0.00270 -0.00577 2.43698 D79 -1.72977 0.00003 -0.00229 -0.00255 -0.00484 -1.73460 D80 -0.38376 0.00007 0.00240 0.00354 0.00594 -0.37782 D81 -2.44265 0.00007 0.00304 0.00267 0.00571 -2.43693 D82 1.72987 -0.00003 0.00227 0.00251 0.00478 1.73465 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007951 0.001800 NO RMS Displacement 0.001169 0.001200 YES Predicted change in Energy=-1.435284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627226 0.669016 1.487294 2 6 0 -0.732657 1.294658 0.116003 3 6 0 -0.732737 -1.294625 0.115257 4 6 0 -0.627274 -0.669779 1.486909 5 1 0 -0.557588 1.276969 2.385233 6 1 0 -0.557673 -1.278254 2.384498 7 6 0 0.434703 0.777250 -0.761470 8 1 0 0.338361 1.188562 -1.773953 9 6 0 0.434674 -0.776784 -0.761890 10 1 0 0.338371 -1.187539 -1.774604 11 1 0 -0.713862 -2.387924 0.149032 12 1 0 -0.713708 2.387937 0.150406 13 6 0 -2.038946 -0.777762 -0.556990 14 1 0 -2.104107 -1.167993 -1.580643 15 1 0 -2.903502 -1.169624 -0.012784 16 6 0 -2.038908 0.778265 -0.556524 17 1 0 -2.104080 1.169112 -1.579940 18 1 0 -2.903431 1.169840 -0.012057 19 8 0 1.723716 1.143651 -0.277004 20 8 0 1.723644 -1.143499 -0.277540 21 6 0 2.343095 -0.000071 0.276336 22 1 0 3.402911 -0.000031 -0.006087 23 1 0 2.244368 -0.000329 1.371719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510955 0.000000 3 C 2.397813 2.589283 0.000000 4 C 1.338795 2.397812 1.510955 0.000000 5 H 1.086624 2.276042 3.434613 2.145151 0.000000 6 H 2.145151 3.434612 2.276043 1.086623 2.555223 7 C 2.489246 1.549322 2.534606 2.876960 3.337080 8 H 3.440643 2.174919 3.298876 3.875450 4.255511 9 C 2.876943 2.534607 1.549320 2.489233 3.886756 10 H 3.875456 3.298909 2.174928 3.440642 4.917397 11 H 3.338163 3.682778 1.093984 2.179320 4.296098 12 H 2.179320 1.093984 3.682778 3.338164 2.500615 13 C 2.874929 2.540518 1.557320 2.486363 3.882399 14 H 3.868852 3.290005 2.184667 3.440804 4.908944 15 H 3.288201 3.286615 2.178128 2.771306 4.152061 16 C 2.486358 1.557320 2.540520 2.874919 3.331208 17 H 3.440802 2.184670 3.290026 3.868856 4.257449 18 H 2.771279 2.178126 3.286595 3.288159 3.355809 19 O 2.977407 2.492193 3.483276 3.453559 3.508508 20 O 3.453467 3.483231 2.492174 2.977332 4.260639 21 C 3.276722 3.341000 3.341041 3.276750 3.806868 22 H 4.349691 4.335210 4.335236 4.349711 4.799448 23 H 2.950836 3.480875 3.480955 2.950891 3.241861 6 7 8 9 10 6 H 0.000000 7 C 3.886775 0.000000 8 H 4.917395 1.097079 0.000000 9 C 3.337062 1.554034 2.212721 0.000000 10 H 4.255497 2.212717 2.376101 1.097080 0.000000 11 H 2.500614 3.488057 4.194794 2.178230 2.499699 12 H 4.296099 2.178228 2.499702 3.488055 4.194826 13 C 3.331218 2.928961 3.316477 2.482092 2.702247 14 H 4.257459 3.301601 3.399466 2.696073 2.450245 15 H 3.355842 3.936300 4.378634 3.443676 3.689725 16 C 3.882388 2.482087 2.702201 2.928987 3.316559 17 H 4.908945 2.696083 2.450212 3.301665 3.399598 18 H 4.152014 3.443673 3.689694 3.936311 4.378709 19 O 4.260745 1.424960 2.040118 2.363221 3.097811 20 O 3.508420 2.363225 3.097865 1.424962 2.040128 21 C 3.806909 2.307212 3.104109 2.307220 3.104086 22 H 4.799476 3.159909 3.732233 3.159906 3.732188 23 H 3.241951 2.903448 3.865434 2.903473 3.865441 11 12 13 14 15 11 H 0.000000 12 H 4.775861 0.000000 13 C 2.201576 3.504042 0.000000 14 H 2.532349 4.192180 1.097448 0.000000 15 H 2.510969 4.180677 1.094154 1.759892 0.000000 16 C 3.504042 2.201579 1.556027 2.200225 2.199419 17 H 4.192202 2.532344 2.200225 2.337105 2.926558 18 H 4.180652 2.510984 2.199418 2.926576 2.339464 19 O 4.312228 2.769830 4.234128 4.657832 5.179980 20 O 2.769836 4.312175 3.790638 4.043557 4.634788 21 C 3.881112 3.881041 4.527860 4.958832 5.383142 22 H 4.761713 4.761662 5.524686 5.845562 6.413956 23 H 3.993331 3.993198 4.761417 5.384153 5.457532 16 17 18 19 20 16 C 0.000000 17 H 1.097447 0.000000 18 H 1.094155 1.759892 0.000000 19 O 3.790643 4.043551 4.634799 0.000000 20 O 4.234124 4.657884 5.179945 2.287149 0.000000 21 C 4.527848 4.958842 5.383112 1.413476 1.413480 22 H 5.524682 5.845584 6.413936 2.049659 2.049668 23 H 4.761384 5.384132 5.457468 2.073175 2.073172 21 22 23 21 C 0.000000 22 H 1.096801 0.000000 23 H 1.099823 1.800159 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632546 0.669328 1.479943 2 6 0 -0.731189 1.294637 0.107995 3 6 0 -0.731226 -1.294646 0.107873 4 6 0 -0.632572 -0.669468 1.479881 5 1 0 -0.567368 1.277499 2.378069 6 1 0 -0.567411 -1.277724 2.377950 7 6 0 0.440513 0.777036 -0.763557 8 1 0 0.349184 1.188102 -1.776605 9 6 0 0.440510 -0.776998 -0.763602 10 1 0 0.349233 -1.187999 -1.776682 11 1 0 -0.712503 -2.387936 0.142006 12 1 0 -0.712427 2.387925 0.142228 13 6 0 -2.034096 -0.777966 -0.570964 14 1 0 -2.094177 -1.168445 -1.594833 15 1 0 -2.901332 -1.169710 -0.030954 16 6 0 -2.034083 0.778061 -0.570873 17 1 0 -2.094188 1.168660 -1.594694 18 1 0 -2.901299 1.169754 -0.030791 19 8 0 1.727104 1.143575 -0.272797 20 8 0 1.727068 -1.143575 -0.272782 21 6 0 2.343750 -0.000003 0.283881 22 1 0 3.404952 -0.000015 0.006714 23 1 0 2.239596 0.000001 1.378761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623303 1.0593491 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 674.9090900389 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= 8.99D-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 0.000022 -0.000227 -0.000004 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) = -500.585709209 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 0.000013696 -0.000118003 0.000035048 2 6 -0.000010936 0.000039620 -0.000098373 3 6 -0.000012038 -0.000039084 -0.000098173 4 6 0.000014206 0.000117984 0.000035115 5 1 0.000004338 0.000032404 0.000013902 6 1 0.000004117 -0.000032485 0.000013914 7 6 -0.000041266 -0.000161459 -0.000032137 8 1 -0.000001541 -0.000025113 0.000024631 9 6 -0.000041032 0.000161651 -0.000031614 10 1 -0.000001891 0.000024462 0.000024988 11 1 0.000003212 0.000041916 0.000003786 12 1 0.000002791 -0.000042057 0.000003802 13 6 -0.000019362 -0.000025523 0.000027456 14 1 -0.000002949 0.000002656 0.000007281 15 1 0.000014124 0.000007353 -0.000018635 16 6 -0.000020045 0.000025350 0.000028051 17 1 -0.000002726 -0.000002512 0.000007099 18 1 0.000014457 -0.000007398 -0.000018863 19 8 0.000060520 0.000089273 0.000070650 20 8 0.000061784 -0.000088059 0.000069521 21 6 -0.000024139 -0.000000778 -0.000005285 22 1 -0.000042250 -0.000000294 -0.000007412 23 1 0.000026930 0.000000096 -0.000054751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161651 RMS 0.000048712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108406 RMS 0.000020591 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.85D-06 DEPred=-1.44D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9657D-02 Trust test= 1.29D+00 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00519 0.00626 0.01164 0.01620 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05510 0.06536 0.06884 Eigenvalues --- 0.07491 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08445 0.08792 0.09274 0.10145 0.10586 Eigenvalues --- 0.11747 0.12150 0.12704 0.15073 0.16000 Eigenvalues --- 0.16846 0.18526 0.21795 0.24125 0.24230 Eigenvalues --- 0.25541 0.25937 0.27392 0.28066 0.28664 Eigenvalues --- 0.30308 0.32839 0.32906 0.33018 0.33159 Eigenvalues --- 0.33191 0.33211 0.33379 0.33386 0.33910 Eigenvalues --- 0.34233 0.35729 0.35940 0.36213 0.37005 Eigenvalues --- 0.39109 0.39559 0.52352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.48093792D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35270 -0.40544 0.04107 0.01164 0.00003 Iteration 1 RMS(Cart)= 0.00071923 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85529 0.00005 -0.00002 0.00014 0.00013 2.85542 R2 2.52996 -0.00007 0.00000 -0.00008 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92779 -0.00001 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85529 0.00005 -0.00002 0.00014 0.00013 2.85542 R8 2.92779 -0.00001 0.00002 -0.00003 -0.00001 2.92778 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00004 2.07314 R13 2.93670 -0.00011 -0.00005 -0.00038 -0.00043 2.93627 R14 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00004 2.07314 R16 2.69279 0.00007 0.00001 0.00001 0.00002 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R20 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67109 0.00000 0.00016 -0.00006 0.00010 2.67119 R24 2.07265 -0.00004 -0.00005 -0.00003 -0.00008 2.07257 R25 2.07836 -0.00006 -0.00014 -0.00001 -0.00015 2.07821 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12090 -0.00002 -0.00010 -0.00002 -0.00011 2.12079 A3 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A4 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89953 A5 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96494 A6 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00009 0.00016 0.00026 1.85138 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89984 -0.00002 -0.00016 -0.00015 -0.00032 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96494 A12 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A13 1.91613 0.00000 -0.00006 0.00001 -0.00006 1.91607 A14 1.85113 0.00002 0.00009 0.00016 0.00025 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A18 2.12090 -0.00002 -0.00010 -0.00002 -0.00011 2.12079 A19 1.90849 0.00000 0.00013 -0.00002 0.00012 1.90861 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98576 -0.00002 -0.00034 -0.00009 -0.00043 1.98533 A22 1.95483 -0.00001 -0.00004 -0.00009 -0.00012 1.95471 A23 1.87214 0.00000 0.00017 -0.00002 0.00014 1.87229 A24 1.83096 0.00003 0.00007 0.00019 0.00026 1.83122 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A27 1.98574 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A28 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00007 0.00019 0.00026 1.83122 A30 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A31 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A32 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00004 0.00003 1.93697 A37 1.90894 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00005 0.00005 0.00000 1.91181 A39 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89803 -0.00004 0.00027 -0.00013 0.00014 1.89817 A44 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A45 1.88507 0.00004 0.00004 0.00045 0.00049 1.88556 A46 1.89926 -0.00002 0.00004 -0.00025 -0.00021 1.89905 A47 1.92917 0.00000 -0.00025 0.00016 -0.00010 1.92907 A48 1.89927 -0.00002 0.00004 -0.00025 -0.00021 1.89905 A49 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00011 -0.00026 -0.99704 D2 -3.12551 0.00000 0.00001 0.00005 0.00007 -3.12545 D3 1.00795 0.00001 -0.00008 0.00004 -0.00004 1.00791 D4 2.14419 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D5 0.01545 0.00000 -0.00017 0.00002 -0.00015 0.01529 D6 -2.13427 0.00001 -0.00026 0.00001 -0.00026 -2.13453 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D9 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14072 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.09404 0.00001 0.00018 0.00007 0.00025 3.09429 D12 0.94594 0.00002 0.00015 0.00016 0.00031 0.94625 D13 -1.09655 0.00000 0.00027 -0.00004 0.00023 -1.09631 D14 -1.03103 -0.00001 0.00009 -0.00015 -0.00006 -1.03109 D15 3.10405 0.00000 0.00006 -0.00005 0.00001 3.10405 D16 1.06157 -0.00002 0.00018 -0.00025 -0.00007 1.06149 D17 1.06467 -0.00001 0.00010 -0.00003 0.00007 1.06474 D18 -1.08343 0.00000 0.00007 0.00007 0.00013 -1.08330 D19 -3.12592 -0.00002 0.00019 -0.00013 0.00006 -3.12586 D20 -0.95474 -0.00001 0.00006 -0.00004 0.00003 -0.95471 D21 -3.07832 0.00000 -0.00002 0.00006 0.00004 -3.07828 D22 1.16818 0.00000 0.00015 -0.00004 0.00010 1.16828 D23 1.08173 -0.00002 -0.00004 -0.00010 -0.00014 1.08160 D24 -1.04185 -0.00001 -0.00012 0.00000 -0.00012 -1.04197 D25 -3.07854 -0.00001 0.00004 -0.00010 -0.00006 -3.07860 D26 -3.12040 -0.00001 -0.00006 0.00002 -0.00004 -3.12044 D27 1.03920 0.00000 -0.00014 0.00012 -0.00003 1.03918 D28 -0.99748 0.00000 0.00002 0.00001 0.00003 -0.99745 D29 0.99678 0.00001 0.00014 0.00013 0.00027 0.99705 D30 -2.14417 0.00001 0.00033 0.00014 0.00047 -2.14370 D31 3.12551 0.00000 -0.00002 -0.00003 -0.00005 3.12546 D32 -0.01544 0.00000 0.00017 -0.00002 0.00014 -0.01529 D33 -1.00796 -0.00001 0.00007 -0.00002 0.00005 -1.00791 D34 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D35 -0.94599 -0.00002 -0.00013 -0.00014 -0.00027 -0.94626 D36 -3.09410 -0.00001 -0.00016 -0.00005 -0.00021 -3.09430 D37 1.09648 0.00000 -0.00025 0.00006 -0.00019 1.09630 D38 -3.10410 0.00000 -0.00004 0.00007 0.00003 -3.10407 D39 1.03098 0.00001 -0.00008 0.00017 0.00009 1.03108 D40 -1.06162 0.00002 -0.00016 0.00028 0.00011 -1.06151 D41 1.08338 0.00000 -0.00005 -0.00005 -0.00010 1.08329 D42 -1.06472 0.00001 -0.00008 0.00005 -0.00003 -1.06476 D43 3.12586 0.00002 -0.00017 0.00016 -0.00001 3.12584 D44 3.07829 0.00000 0.00004 -0.00005 -0.00001 3.07827 D45 -1.16821 0.00000 -0.00013 0.00006 -0.00007 -1.16828 D46 0.95470 0.00001 -0.00005 0.00005 0.00000 0.95471 D47 1.04182 0.00001 0.00013 0.00001 0.00015 1.04197 D48 3.07851 0.00001 -0.00003 0.00012 0.00009 3.07860 D49 -1.08176 0.00002 0.00005 0.00011 0.00016 -1.08160 D50 -1.03924 0.00000 0.00016 -0.00010 0.00006 -1.03918 D51 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D52 3.12036 0.00001 0.00008 -0.00001 0.00007 3.12043 D53 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D54 2.12047 0.00000 0.00012 -0.00008 0.00004 2.12052 D55 -2.13759 0.00001 0.00034 -0.00004 0.00030 -2.13729 D56 -2.12038 0.00000 -0.00015 0.00004 -0.00011 -2.12049 D57 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D58 2.02517 0.00001 0.00020 0.00002 0.00022 2.02539 D59 2.13770 -0.00001 -0.00037 0.00000 -0.00038 2.13732 D60 -2.02505 -0.00001 -0.00024 -0.00006 -0.00030 -2.02535 D61 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D62 1.86235 0.00002 0.00084 0.00093 0.00177 1.86413 D63 -2.30780 0.00001 0.00092 0.00084 0.00175 -2.30605 D64 -0.22636 0.00001 0.00099 0.00082 0.00182 -0.22454 D65 -1.86245 -0.00002 -0.00081 -0.00089 -0.00171 -1.86415 D66 0.22625 -0.00001 -0.00096 -0.00078 -0.00174 0.22451 D67 2.30770 -0.00001 -0.00088 -0.00079 -0.00168 2.30602 D68 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D69 2.10979 -0.00001 -0.00001 -0.00003 -0.00004 2.10975 D70 -2.10427 -0.00001 -0.00003 -0.00010 -0.00013 -2.10440 D71 -2.10973 0.00001 -0.00001 0.00000 -0.00001 -2.10975 D72 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 D73 2.06916 0.00000 -0.00003 -0.00009 -0.00012 2.06904 D74 2.10432 0.00001 0.00000 0.00008 0.00008 2.10440 D75 -2.06910 0.00000 0.00000 0.00006 0.00007 -2.06904 D76 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 D77 0.37786 -0.00001 -0.00168 -0.00129 -0.00298 0.37489 D78 2.43698 -0.00001 -0.00159 -0.00148 -0.00307 2.43391 D79 -1.73460 -0.00003 -0.00126 -0.00186 -0.00312 -1.73772 D80 -0.37782 0.00001 0.00167 0.00127 0.00294 -0.37487 D81 -2.43693 0.00001 0.00158 0.00146 0.00303 -2.43390 D82 1.73465 0.00002 0.00124 0.00184 0.00308 1.73774 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-3.043067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627549 0.669001 1.487338 2 6 0 -0.733021 1.294577 0.115946 3 6 0 -0.733084 -1.294534 0.115205 4 6 0 -0.627578 -0.669748 1.486955 5 1 0 -0.557708 1.277133 2.385172 6 1 0 -0.557763 -1.278396 2.384441 7 6 0 0.434715 0.777146 -0.761006 8 1 0 0.338905 1.188337 -1.773564 9 6 0 0.434682 -0.776661 -0.761443 10 1 0 0.338868 -1.187276 -1.774235 11 1 0 -0.714140 -2.387792 0.148952 12 1 0 -0.714022 2.387814 0.150316 13 6 0 -2.039186 -0.777744 -0.557189 14 1 0 -2.104217 -1.167989 -1.580846 15 1 0 -2.903836 -1.169627 -0.013183 16 6 0 -2.039148 0.778236 -0.556742 17 1 0 -2.104162 1.169072 -1.580175 18 1 0 -2.903779 1.169848 -0.012510 19 8 0 1.723265 1.143901 -0.275549 20 8 0 1.723207 -1.143747 -0.276167 21 6 0 2.343635 -0.000087 0.276273 22 1 0 3.402757 -0.000035 -0.008574 23 1 0 2.247304 -0.000383 1.371789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397782 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276055 3.434673 2.145232 0.000000 6 H 2.145232 3.434672 2.276056 1.086650 2.555529 7 C 2.489006 1.549318 2.534435 2.876681 3.336664 8 H 3.440527 2.174985 3.298675 3.875249 4.255219 9 C 2.876681 2.534436 1.549317 2.489000 3.886399 10 H 3.875253 3.298685 2.174988 3.440526 4.917096 11 H 3.338078 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338077 2.500526 13 C 2.875044 2.540411 1.557269 2.486528 3.882626 14 H 3.868958 3.289910 2.184630 3.440946 4.909135 15 H 3.288404 3.286550 2.178130 2.771578 4.152476 16 C 2.486525 1.557269 2.540412 2.875045 3.331430 17 H 3.440944 2.184630 3.289912 3.868959 4.257602 18 H 2.771573 2.178130 3.286550 3.288403 3.356254 19 O 2.976513 2.491849 3.483146 3.452855 3.507139 20 O 3.452834 3.483135 2.491841 2.976485 4.259807 21 C 3.277544 3.341806 3.341817 3.277546 3.807432 22 H 4.350716 4.335456 4.335462 4.350715 4.800673 23 H 2.954016 3.483734 3.483755 2.954025 3.244547 6 7 8 9 10 6 H 0.000000 7 C 3.886400 0.000000 8 H 4.917092 1.097056 0.000000 9 C 3.336656 1.553807 2.212414 0.000000 10 H 4.255213 2.212413 2.375613 1.097056 0.000000 11 H 2.500525 3.487797 4.194481 2.178154 2.499743 12 H 4.296141 2.178155 2.499743 3.487797 4.194490 13 C 3.331434 2.929063 3.316679 2.482286 2.702603 14 H 4.257606 3.301797 3.399743 2.696398 2.450803 15 H 3.356261 3.936380 4.378848 3.443838 3.690088 16 C 3.882627 2.482282 2.702587 2.929068 3.316698 17 H 4.909137 2.696395 2.450785 3.301807 3.399770 18 H 4.152477 3.443836 3.690075 3.936384 4.378866 19 O 4.259831 1.424970 2.040215 2.363282 3.097903 20 O 3.507105 2.363283 3.097919 1.424971 2.040220 21 C 3.807434 2.307382 3.103728 2.307385 3.103722 22 H 4.800671 3.159024 3.730229 3.159024 3.730216 23 H 3.244562 2.904969 3.866302 2.904977 3.866305 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532278 4.192052 1.097449 0.000000 15 H 2.510972 4.180599 1.094137 1.759819 0.000000 16 C 3.503910 2.201507 1.555980 2.200185 2.199389 17 H 4.192055 2.532276 2.200185 2.337060 2.926509 18 H 4.180597 2.510974 2.199388 2.926509 2.339475 19 O 4.312077 2.769305 4.234156 4.658139 5.179896 20 O 2.769302 4.312064 3.790584 4.043754 4.634583 21 C 3.881667 3.881650 4.528634 4.959463 5.384010 22 H 4.761832 4.761821 5.524541 5.844905 6.414132 23 H 3.995649 3.995615 4.764373 5.386752 5.460726 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790585 4.043747 4.634588 0.000000 20 O 4.234153 4.658146 5.179887 2.287648 0.000000 21 C 4.528630 4.959459 5.384004 1.413533 1.413535 22 H 5.524539 5.844904 6.414128 2.049526 2.049530 23 H 4.764363 5.386741 5.460713 2.073096 2.073094 21 22 23 21 C 0.000000 22 H 1.096757 0.000000 23 H 1.099743 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632221 0.669354 1.479911 2 6 0 -0.731369 1.294554 0.107876 3 6 0 -0.731377 -1.294557 0.107840 4 6 0 -0.632222 -0.669395 1.479892 5 1 0 -0.566541 1.277731 2.377893 6 1 0 -0.566541 -1.277798 2.377856 7 6 0 0.440416 0.776910 -0.763531 8 1 0 0.349277 1.187823 -1.776632 9 6 0 0.440416 -0.776897 -0.763546 10 1 0 0.349291 -1.187790 -1.776658 11 1 0 -0.712567 -2.387805 0.141971 12 1 0 -0.712551 2.387801 0.142036 13 6 0 -2.034369 -0.777977 -0.570722 14 1 0 -2.094662 -1.168502 -1.594562 15 1 0 -2.901515 -1.169731 -0.030609 16 6 0 -2.034364 0.778003 -0.570698 17 1 0 -2.094658 1.168559 -1.594527 18 1 0 -2.901508 1.169744 -0.030573 19 8 0 1.726703 1.143825 -0.272225 20 8 0 1.726693 -1.143824 -0.272222 21 6 0 2.344540 0.000000 0.282767 22 1 0 3.404966 -0.000003 0.002817 23 1 0 2.243149 -0.000001 1.377827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406852 1.1622979 1.0592418 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 674.9066537335 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= 8.99D-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 0.000013 -0.000086 -0.000003 Ang= 0.01 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) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001936 -0.000043679 0.000021096 2 6 0.000002131 0.000024188 -0.000058546 3 6 0.000001951 -0.000023921 -0.000058331 4 6 0.000000746 0.000043355 0.000021286 5 1 0.000001267 0.000010885 0.000005540 6 1 0.000001123 -0.000010785 0.000005410 7 6 -0.000055110 -0.000082005 -0.000014298 8 1 -0.000008353 -0.000007021 0.000004800 9 6 -0.000054799 0.000082143 -0.000014029 10 1 -0.000008327 0.000006843 0.000004917 11 1 0.000002373 0.000015094 0.000005300 12 1 0.000002332 -0.000015065 0.000005312 13 6 -0.000011375 -0.000031736 0.000011153 14 1 0.000003075 0.000002703 0.000004387 15 1 0.000009600 0.000003344 -0.000003605 16 6 -0.000012005 0.000031584 0.000011088 17 1 0.000003062 -0.000002741 0.000004320 18 1 0.000009703 -0.000003294 -0.000003614 19 8 0.000044600 -0.000011538 0.000043961 20 8 0.000045052 0.000012217 0.000043417 21 6 -0.000005649 -0.000000657 -0.000061678 22 1 0.000016072 -0.000000058 0.000024394 23 1 0.000010594 0.000000146 -0.000002280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082143 RMS 0.000026773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066717 RMS 0.000011534 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.93D-07 DEPred=-3.04D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.80D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01163 0.01620 Eigenvalues --- 0.01839 0.01963 0.03010 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05543 0.06536 0.06875 Eigenvalues --- 0.07561 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08446 0.08786 0.09666 0.10147 0.10447 Eigenvalues --- 0.11750 0.12153 0.12472 0.14628 0.16000 Eigenvalues --- 0.16845 0.18528 0.20210 0.24229 0.24788 Eigenvalues --- 0.25541 0.25838 0.27429 0.28066 0.28597 Eigenvalues --- 0.30140 0.32892 0.32906 0.33018 0.33191 Eigenvalues --- 0.33197 0.33227 0.33339 0.33380 0.33913 Eigenvalues --- 0.34504 0.35092 0.35948 0.36213 0.36338 Eigenvalues --- 0.39115 0.39460 0.51256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.13112901D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13650 -0.03799 -0.18844 0.08398 0.00595 Iteration 1 RMS(Cart)= 0.00015052 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00015 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R19 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A2 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 A4 1.89953 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85138 0.00000 0.00008 0.00000 0.00008 1.85146 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A12 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A19 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A24 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 -0.00001 -0.00010 -0.00010 1.98522 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00004 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00006 -0.00022 -0.00015 1.92108 D1 -0.99704 0.00001 -0.00003 0.00001 -0.00002 -0.99705 D2 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12539 D3 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D4 2.14370 0.00000 -0.00010 0.00006 -0.00004 2.14366 D5 0.01529 0.00000 -0.00005 0.00008 0.00004 0.01533 D6 -2.13453 0.00000 -0.00003 0.00005 0.00001 -2.13452 D7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D8 3.14072 0.00000 -0.00008 0.00006 -0.00002 3.14069 D9 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09429 0.00000 -0.00002 0.00003 0.00002 3.09430 D12 0.94625 0.00000 0.00005 0.00001 0.00006 0.94630 D13 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D14 -1.03109 0.00000 -0.00007 -0.00002 -0.00010 -1.03118 D15 3.10405 0.00000 0.00000 -0.00005 -0.00005 3.10400 D16 1.06149 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D17 1.06474 0.00000 -0.00004 0.00005 0.00001 1.06475 D18 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D19 -3.12586 0.00000 -0.00005 0.00006 0.00002 -3.12584 D20 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07828 0.00000 -0.00004 0.00003 0.00000 -3.07828 D22 1.16828 0.00000 0.00000 -0.00001 -0.00001 1.16827 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99705 -0.00001 0.00002 -0.00002 0.00000 0.99705 D30 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12546 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D34 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D36 -3.09430 0.00000 0.00002 -0.00003 0.00000 -3.09431 D37 1.09630 0.00000 0.00004 -0.00004 -0.00001 1.09629 D38 -3.10407 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03108 0.00000 0.00008 0.00003 0.00010 1.03118 D40 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D41 1.08329 0.00000 -0.00002 -0.00002 -0.00004 1.08325 D42 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D43 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D44 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D46 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99744 0.00000 -0.00002 0.00000 -0.00001 0.99743 D52 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D54 2.12052 0.00000 -0.00004 0.00000 -0.00004 2.12048 D55 -2.13729 0.00000 -0.00004 0.00010 0.00006 -2.13723 D56 -2.12049 0.00000 0.00003 -0.00001 0.00003 -2.12047 D57 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D58 2.02539 0.00000 0.00000 0.00009 0.00009 2.02548 D59 2.13732 0.00000 0.00003 -0.00011 -0.00008 2.13725 D60 -2.02535 0.00000 -0.00001 -0.00011 -0.00011 -2.02547 D61 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D62 1.86413 0.00001 0.00032 0.00015 0.00047 1.86460 D63 -2.30605 0.00001 0.00031 0.00011 0.00042 -2.30563 D64 -0.22454 0.00000 0.00027 0.00017 0.00043 -0.22411 D65 -1.86415 -0.00001 -0.00031 -0.00014 -0.00045 -1.86461 D66 0.22451 0.00000 -0.00026 -0.00015 -0.00041 0.22410 D67 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37489 -0.00001 -0.00045 -0.00027 -0.00072 0.37417 D78 2.43391 0.00001 -0.00037 -0.00009 -0.00046 2.43346 D79 -1.73772 0.00000 -0.00032 -0.00029 -0.00061 -1.73833 D80 -0.37487 0.00001 0.00045 0.00027 0.00071 -0.37416 D81 -2.43390 -0.00001 0.00037 0.00008 0.00045 -2.43345 D82 1.73774 0.00000 0.00032 0.00028 0.00060 1.73833 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001247 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-4.955050D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0473 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8349 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2596 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0765 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0767 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5122 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3553 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.751 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9966 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2741 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9214 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3556 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7505 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9214 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2238 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3727 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7573 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7573 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0347 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5274 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0785 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.126 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0749 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7493 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8252 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8763 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2995 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9501 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2896 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2159 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8142 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.077 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8492 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8191 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0053 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0685 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0986 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7009 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3724 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9375 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.971 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7006 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3907 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7879 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5405 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1496 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1267 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0754 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7488 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2997 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2168 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2906 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8131 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8498 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0763 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.82 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0677 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0062 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0975 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3722 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9378 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7006 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7005 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3906 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.971 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5407 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1493 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7877 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4967 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4579 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4954 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0008 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0462 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4595 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0442 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8065 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1269 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8652 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8081 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8634 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.125 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8798 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.573 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8796 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5474 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5731 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5472 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4795 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.453 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5639 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4788 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4522 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5649 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627549 0.669001 1.487338 2 6 0 -0.733021 1.294577 0.115946 3 6 0 -0.733084 -1.294534 0.115205 4 6 0 -0.627578 -0.669748 1.486955 5 1 0 -0.557708 1.277133 2.385172 6 1 0 -0.557763 -1.278396 2.384441 7 6 0 0.434715 0.777146 -0.761006 8 1 0 0.338905 1.188337 -1.773564 9 6 0 0.434682 -0.776661 -0.761443 10 1 0 0.338868 -1.187276 -1.774235 11 1 0 -0.714140 -2.387792 0.148952 12 1 0 -0.714022 2.387814 0.150316 13 6 0 -2.039186 -0.777744 -0.557189 14 1 0 -2.104217 -1.167989 -1.580846 15 1 0 -2.903836 -1.169627 -0.013183 16 6 0 -2.039148 0.778236 -0.556742 17 1 0 -2.104162 1.169072 -1.580175 18 1 0 -2.903779 1.169848 -0.012510 19 8 0 1.723265 1.143901 -0.275549 20 8 0 1.723207 -1.143747 -0.276167 21 6 0 2.343635 -0.000087 0.276273 22 1 0 3.402757 -0.000035 -0.008574 23 1 0 2.247304 -0.000383 1.371789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397782 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276055 3.434673 2.145232 0.000000 6 H 2.145232 3.434672 2.276056 1.086650 2.555529 7 C 2.489006 1.549318 2.534435 2.876681 3.336664 8 H 3.440527 2.174985 3.298675 3.875249 4.255219 9 C 2.876681 2.534436 1.549317 2.489000 3.886399 10 H 3.875253 3.298685 2.174988 3.440526 4.917096 11 H 3.338078 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338077 2.500526 13 C 2.875044 2.540411 1.557269 2.486528 3.882626 14 H 3.868958 3.289910 2.184630 3.440946 4.909135 15 H 3.288404 3.286550 2.178130 2.771578 4.152476 16 C 2.486525 1.557269 2.540412 2.875045 3.331430 17 H 3.440944 2.184630 3.289912 3.868959 4.257602 18 H 2.771573 2.178130 3.286550 3.288403 3.356254 19 O 2.976513 2.491849 3.483146 3.452855 3.507139 20 O 3.452834 3.483135 2.491841 2.976485 4.259807 21 C 3.277544 3.341806 3.341817 3.277546 3.807432 22 H 4.350716 4.335456 4.335462 4.350715 4.800673 23 H 2.954016 3.483734 3.483755 2.954025 3.244547 6 7 8 9 10 6 H 0.000000 7 C 3.886400 0.000000 8 H 4.917092 1.097056 0.000000 9 C 3.336656 1.553807 2.212414 0.000000 10 H 4.255213 2.212413 2.375613 1.097056 0.000000 11 H 2.500525 3.487797 4.194481 2.178154 2.499743 12 H 4.296141 2.178155 2.499743 3.487797 4.194490 13 C 3.331434 2.929063 3.316679 2.482286 2.702603 14 H 4.257606 3.301797 3.399743 2.696398 2.450803 15 H 3.356261 3.936380 4.378848 3.443838 3.690088 16 C 3.882627 2.482282 2.702587 2.929068 3.316698 17 H 4.909137 2.696395 2.450785 3.301807 3.399770 18 H 4.152477 3.443836 3.690075 3.936384 4.378866 19 O 4.259831 1.424970 2.040215 2.363282 3.097903 20 O 3.507105 2.363283 3.097919 1.424971 2.040220 21 C 3.807434 2.307382 3.103728 2.307385 3.103722 22 H 4.800671 3.159024 3.730229 3.159024 3.730216 23 H 3.244562 2.904969 3.866302 2.904977 3.866305 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532278 4.192052 1.097449 0.000000 15 H 2.510972 4.180599 1.094137 1.759819 0.000000 16 C 3.503910 2.201507 1.555980 2.200185 2.199389 17 H 4.192055 2.532276 2.200185 2.337060 2.926509 18 H 4.180597 2.510974 2.199388 2.926509 2.339475 19 O 4.312077 2.769305 4.234156 4.658139 5.179896 20 O 2.769302 4.312064 3.790584 4.043754 4.634583 21 C 3.881667 3.881650 4.528634 4.959463 5.384010 22 H 4.761832 4.761821 5.524541 5.844905 6.414132 23 H 3.995649 3.995615 4.764373 5.386752 5.460726 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790585 4.043747 4.634588 0.000000 20 O 4.234153 4.658146 5.179887 2.287648 0.000000 21 C 4.528630 4.959459 5.384004 1.413533 1.413535 22 H 5.524539 5.844904 6.414128 2.049526 2.049530 23 H 4.764363 5.386741 5.460713 2.073096 2.073094 21 22 23 21 C 0.000000 22 H 1.096757 0.000000 23 H 1.099743 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632221 0.669354 1.479911 2 6 0 -0.731369 1.294554 0.107876 3 6 0 -0.731377 -1.294557 0.107840 4 6 0 -0.632222 -0.669395 1.479892 5 1 0 -0.566541 1.277731 2.377893 6 1 0 -0.566541 -1.277798 2.377856 7 6 0 0.440416 0.776910 -0.763531 8 1 0 0.349277 1.187823 -1.776632 9 6 0 0.440416 -0.776897 -0.763546 10 1 0 0.349291 -1.187790 -1.776658 11 1 0 -0.712567 -2.387805 0.141971 12 1 0 -0.712551 2.387801 0.142036 13 6 0 -2.034369 -0.777977 -0.570722 14 1 0 -2.094662 -1.168502 -1.594562 15 1 0 -2.901515 -1.169731 -0.030609 16 6 0 -2.034364 0.778003 -0.570698 17 1 0 -2.094658 1.168559 -1.594527 18 1 0 -2.901508 1.169744 -0.030573 19 8 0 1.726703 1.143825 -0.272225 20 8 0 1.726693 -1.143824 -0.272222 21 6 0 2.344540 0.000000 0.282767 22 1 0 3.404966 -0.000003 0.002817 23 1 0 2.243149 -0.000001 1.377827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406852 1.1622979 1.0592418 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09738 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70787 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31065 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67461 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02866 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360506 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360506 5.082385 0.008008 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008008 5.082384 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941698 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343218 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029884 0.327551 -0.043913 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001423 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343218 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343218 -0.064674 0.369219 0.000148 4 C -0.028432 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892630 0.365726 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365726 0.627298 -0.034797 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034797 4.892630 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627299 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246287 -0.041649 -0.036361 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006309 -0.059601 0.006308 -0.000365 -0.000365 22 H 0.003253 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029884 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327551 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043913 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367222 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367222 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111682 0.360620 0.367222 17 H -0.032473 -0.008683 0.004279 0.360620 0.605967 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001423 2 C -0.049861 0.000023 0.000408 -0.000444 0.002649 3 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246287 -0.036360 -0.059601 0.003253 0.001235 8 H -0.041649 0.002296 0.006309 0.000260 -0.000527 9 C -0.036361 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247636 -0.048662 0.264798 -0.034084 -0.049626 20 O -0.048662 8.247640 0.264797 -0.034084 -0.049627 21 C 0.264798 0.264797 4.639608 0.364983 0.358833 22 H -0.034084 -0.034084 0.364983 0.627347 -0.069857 23 H -0.049626 -0.049627 0.358833 -0.069857 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147983 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C 0.129723 8 H 0.133402 9 C 0.129723 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508715 20 O -0.508717 21 C 0.211411 22 H 0.138807 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016119 3 C -0.016118 4 C 0.017080 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508715 20 O -0.508717 21 C 0.476685 Electronic spatial extent (au): = 1343.1031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6755 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7943 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= -0.0001 ZZZ= -1.2828 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2844 XZZ= 5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7005 YYYY= -445.6098 ZZZZ= -349.6690 XXXY= -0.0001 XXXZ= 5.4144 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0529 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066537335D+02 E-N=-2.515053840077D+03 KE= 4.960199779334D+02 1\1\GINC-CX1-102-19-1\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\17-Nov- 2017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine\\Title Card Required\\0,1\C,-0.6275492478,0.6690011005,1.4873380 646\C,-0.7330208386,1.2945765426,0.1159456642\C,-0.7330840019,-1.29453 43543,0.1152050471\C,-0.6275781467,-0.6697475585,1.4869549359\H,-0.557 707954,1.2771328864,2.3851719423\H,-0.557762814,-1.2783962826,2.384440 7635\C,0.4347153818,0.7771457172,-0.7610059783\H,0.338905019,1.1883367 448,-1.7735640931\C,0.4346817484,-0.7766610179,-0.7614434801\H,0.33886 83804,-1.1872760418,-1.7742352911\H,-0.7141404983,-2.3877923679,0.1489 515754\H,-0.7140220219,2.3878141412,0.1503158876\C,-2.039185862,-0.777 7437978,-0.5571888276\H,-2.1042169661,-1.1679887515,-1.5808460103\H,-2 .9038361635,-1.1696271516,-0.0131828601\C,-2.0391481184,0.7782358124,- 0.5567423587\H,-2.1041624824,1.1690715687,-1.5801751062\H,-2.903779126 6,1.1698478319,-0.0125101025\O,1.7232653443,1.1439012944,-0.2755485259 \O,1.7232067032,-1.1437470118,-0.2761670659\C,2.3436352251,-0.00008677 89,0.2762731351\H,3.4027569672,-0.0000352548,-0.0085736417\H,2.2473044 728,-0.0003832732,1.3717893258\\Version=ES64L-G09RevD.01\State=1-A\HF= -500.5857096\RMSD=4.143e-09\RMSF=2.677e-05\Dipole=-0.6590109,0.0000091 ,0.0377326\Quadrupole=-0.6947775,-1.3340537,2.0288312,-0.0004166,1.461 5223,-0.0009374\PG=C01 [X(C9H12O2)]\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 37 minutes 38.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:15:29 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6275492478,0.6690011005,1.4873380646 C,0,-0.7330208386,1.2945765426,0.1159456642 C,0,-0.7330840019,-1.2945343543,0.1152050471 C,0,-0.6275781467,-0.6697475585,1.4869549359 H,0,-0.557707954,1.2771328864,2.3851719423 H,0,-0.557762814,-1.2783962826,2.3844407635 C,0,0.4347153818,0.7771457172,-0.7610059783 H,0,0.338905019,1.1883367448,-1.7735640931 C,0,0.4346817484,-0.7766610179,-0.7614434801 H,0,0.3388683804,-1.1872760418,-1.7742352911 H,0,-0.7141404983,-2.3877923679,0.1489515754 H,0,-0.7140220219,2.3878141412,0.1503158876 C,0,-2.039185862,-0.7777437978,-0.5571888276 H,0,-2.1042169661,-1.1679887515,-1.5808460103 H,0,-2.9038361635,-1.1696271516,-0.0131828601 C,0,-2.0391481184,0.7782358124,-0.5567423587 H,0,-2.1041624824,1.1690715687,-1.5801751062 H,0,-2.9037791266,1.1698478319,-0.0125101025 O,0,1.7232653443,1.1439012944,-0.2755485259 O,0,1.7232067032,-1.1437470118,-0.2761670659 C,0,2.3436352251,-0.0000867789,0.2762731351 H,0,3.4027569672,-0.0000352548,-0.0085736417 H,0,2.2473044728,-0.0003832732,1.3717893258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0473 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8349 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2596 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0765 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.069 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8345 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2597 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0767 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4405 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0473 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5122 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3553 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.751 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9966 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2741 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9214 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3556 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7505 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9965 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9214 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2744 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5384 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2238 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8463 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9801 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3727 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5384 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8463 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.98 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7573 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7573 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0347 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5274 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0785 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.126 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0749 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7493 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8252 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8763 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2995 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9498 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9501 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2896 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2159 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8142 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.077 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8492 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8191 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0053 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0685 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0986 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7009 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3724 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9375 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.971 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7006 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3907 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7879 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5405 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1496 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1267 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8248 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0754 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8761 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7488 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2997 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2168 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2906 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8131 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8498 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0763 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.82 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0677 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0062 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0975 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3722 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9378 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7006 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7005 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3906 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.971 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5407 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1493 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7877 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0005 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4967 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4579 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4954 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0008 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0462 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4595 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0442 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0011 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8065 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1269 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8652 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8081 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8634 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.125 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8798 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.573 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8796 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0001 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5474 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5731 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5472 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.4795 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.453 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5639 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4788 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4522 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.5649 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627549 0.669001 1.487338 2 6 0 -0.733021 1.294577 0.115946 3 6 0 -0.733084 -1.294534 0.115205 4 6 0 -0.627578 -0.669748 1.486955 5 1 0 -0.557708 1.277133 2.385172 6 1 0 -0.557763 -1.278396 2.384441 7 6 0 0.434715 0.777146 -0.761006 8 1 0 0.338905 1.188337 -1.773564 9 6 0 0.434682 -0.776661 -0.761443 10 1 0 0.338868 -1.187276 -1.774235 11 1 0 -0.714140 -2.387792 0.148952 12 1 0 -0.714022 2.387814 0.150316 13 6 0 -2.039186 -0.777744 -0.557189 14 1 0 -2.104217 -1.167989 -1.580846 15 1 0 -2.903836 -1.169627 -0.013183 16 6 0 -2.039148 0.778236 -0.556742 17 1 0 -2.104162 1.169072 -1.580175 18 1 0 -2.903779 1.169848 -0.012510 19 8 0 1.723265 1.143901 -0.275549 20 8 0 1.723207 -1.143747 -0.276167 21 6 0 2.343635 -0.000087 0.276273 22 1 0 3.402757 -0.000035 -0.008574 23 1 0 2.247304 -0.000383 1.371789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397782 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276055 3.434673 2.145232 0.000000 6 H 2.145232 3.434672 2.276056 1.086650 2.555529 7 C 2.489006 1.549318 2.534435 2.876681 3.336664 8 H 3.440527 2.174985 3.298675 3.875249 4.255219 9 C 2.876681 2.534436 1.549317 2.489000 3.886399 10 H 3.875253 3.298685 2.174988 3.440526 4.917096 11 H 3.338078 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338077 2.500526 13 C 2.875044 2.540411 1.557269 2.486528 3.882626 14 H 3.868958 3.289910 2.184630 3.440946 4.909135 15 H 3.288404 3.286550 2.178130 2.771578 4.152476 16 C 2.486525 1.557269 2.540412 2.875045 3.331430 17 H 3.440944 2.184630 3.289912 3.868959 4.257602 18 H 2.771573 2.178130 3.286550 3.288403 3.356254 19 O 2.976513 2.491849 3.483146 3.452855 3.507139 20 O 3.452834 3.483135 2.491841 2.976485 4.259807 21 C 3.277544 3.341806 3.341817 3.277546 3.807432 22 H 4.350716 4.335456 4.335462 4.350715 4.800673 23 H 2.954016 3.483734 3.483755 2.954025 3.244547 6 7 8 9 10 6 H 0.000000 7 C 3.886400 0.000000 8 H 4.917092 1.097056 0.000000 9 C 3.336656 1.553807 2.212414 0.000000 10 H 4.255213 2.212413 2.375613 1.097056 0.000000 11 H 2.500525 3.487797 4.194481 2.178154 2.499743 12 H 4.296141 2.178155 2.499743 3.487797 4.194490 13 C 3.331434 2.929063 3.316679 2.482286 2.702603 14 H 4.257606 3.301797 3.399743 2.696398 2.450803 15 H 3.356261 3.936380 4.378848 3.443838 3.690088 16 C 3.882627 2.482282 2.702587 2.929068 3.316698 17 H 4.909137 2.696395 2.450785 3.301807 3.399770 18 H 4.152477 3.443836 3.690075 3.936384 4.378866 19 O 4.259831 1.424970 2.040215 2.363282 3.097903 20 O 3.507105 2.363283 3.097919 1.424971 2.040220 21 C 3.807434 2.307382 3.103728 2.307385 3.103722 22 H 4.800671 3.159024 3.730229 3.159024 3.730216 23 H 3.244562 2.904969 3.866302 2.904977 3.866305 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532278 4.192052 1.097449 0.000000 15 H 2.510972 4.180599 1.094137 1.759819 0.000000 16 C 3.503910 2.201507 1.555980 2.200185 2.199389 17 H 4.192055 2.532276 2.200185 2.337060 2.926509 18 H 4.180597 2.510974 2.199388 2.926509 2.339475 19 O 4.312077 2.769305 4.234156 4.658139 5.179896 20 O 2.769302 4.312064 3.790584 4.043754 4.634583 21 C 3.881667 3.881650 4.528634 4.959463 5.384010 22 H 4.761832 4.761821 5.524541 5.844905 6.414132 23 H 3.995649 3.995615 4.764373 5.386752 5.460726 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790585 4.043747 4.634588 0.000000 20 O 4.234153 4.658146 5.179887 2.287648 0.000000 21 C 4.528630 4.959459 5.384004 1.413533 1.413535 22 H 5.524539 5.844904 6.414128 2.049526 2.049530 23 H 4.764363 5.386741 5.460713 2.073096 2.073094 21 22 23 21 C 0.000000 22 H 1.096757 0.000000 23 H 1.099743 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632221 0.669354 1.479911 2 6 0 -0.731369 1.294554 0.107876 3 6 0 -0.731377 -1.294557 0.107840 4 6 0 -0.632222 -0.669395 1.479892 5 1 0 -0.566541 1.277731 2.377893 6 1 0 -0.566541 -1.277798 2.377856 7 6 0 0.440416 0.776910 -0.763531 8 1 0 0.349277 1.187823 -1.776632 9 6 0 0.440416 -0.776897 -0.763546 10 1 0 0.349291 -1.187790 -1.776658 11 1 0 -0.712567 -2.387805 0.141971 12 1 0 -0.712551 2.387801 0.142036 13 6 0 -2.034369 -0.777977 -0.570722 14 1 0 -2.094662 -1.168502 -1.594562 15 1 0 -2.901515 -1.169731 -0.030609 16 6 0 -2.034364 0.778003 -0.570698 17 1 0 -2.094658 1.168559 -1.594527 18 1 0 -2.901508 1.169744 -0.030573 19 8 0 1.726703 1.143825 -0.272225 20 8 0 1.726693 -1.143824 -0.272222 21 6 0 2.344540 0.000000 0.282767 22 1 0 3.404966 -0.000003 0.002817 23 1 0 2.243149 -0.000001 1.377827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406852 1.1622979 1.0592418 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 674.9066537335 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= 8.99D-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 0.000000 0.000000 0.000000 Ang= 0.00 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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09738 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70787 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31065 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67461 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02866 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.360506 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360506 5.082385 0.008008 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008008 5.082383 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941698 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343218 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029884 0.327551 -0.043913 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001423 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343218 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343218 -0.064674 0.369219 0.000148 4 C -0.028432 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892630 0.365726 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365726 0.627298 -0.034797 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034797 4.892630 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627299 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246287 -0.041649 -0.036361 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006309 -0.059601 0.006308 -0.000365 -0.000365 22 H 0.003253 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029884 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327551 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043913 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367222 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367222 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111682 0.360620 0.367222 17 H -0.032473 -0.008683 0.004279 0.360620 0.605967 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001423 2 C -0.049861 0.000023 0.000408 -0.000444 0.002649 3 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246287 -0.036360 -0.059601 0.003253 0.001235 8 H -0.041649 0.002296 0.006309 0.000260 -0.000527 9 C -0.036361 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247636 -0.048662 0.264798 -0.034084 -0.049626 20 O -0.048662 8.247640 0.264797 -0.034084 -0.049627 21 C 0.264798 0.264797 4.639607 0.364983 0.358833 22 H -0.034084 -0.034084 0.364983 0.627348 -0.069857 23 H -0.049626 -0.049627 0.358833 -0.069857 0.673620 Mulliken charges: 1 1 C -0.113999 2 C -0.147984 3 C -0.147983 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C 0.129723 8 H 0.133402 9 C 0.129723 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508715 20 O -0.508717 21 C 0.211411 22 H 0.138807 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C -0.016118 3 C -0.016117 4 C 0.017081 7 C 0.263126 9 C 0.263125 13 C 0.006286 16 C 0.006286 19 O -0.508715 20 O -0.508717 21 C 0.476685 APT charges: 1 1 C -0.035102 2 C 0.049082 3 C 0.049085 4 C -0.035100 5 H 0.011831 6 H 0.011830 7 C 0.434933 8 H -0.070859 9 C 0.434931 10 H -0.070861 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688286 20 O -0.688285 21 C 0.839476 22 H -0.079987 23 H -0.093060 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005899 3 C 0.005902 4 C -0.023270 7 C 0.364074 9 C 0.364070 13 C 0.008369 16 C 0.008369 19 O -0.688286 20 O -0.688285 21 C 0.666428 Electronic spatial extent (au): = 1343.1031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6755 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7943 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= -0.0001 ZZZ= -1.2828 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2844 XZZ= 5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7006 YYYY= -445.6098 ZZZZ= -349.6690 XXXY= -0.0001 XXXZ= 5.4144 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0529 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066537335D+02 E-N=-2.515053837876D+03 KE= 4.960199771567D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8828 -0.0010 -0.0008 0.0002 8.7544 9.6995 Low frequencies --- 82.0103 179.8896 221.6574 Diagonal vibrational polarizability: 11.8379638 3.6654573 7.4600106 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0101 179.8849 221.6570 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1506 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0816 340.8110 349.4037 Red. masses -- 4.2791 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9149 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.19 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.19 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3578 482.8110 568.3995 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2706 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9142 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0192 0.0465 38.7847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 6 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 7 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 10 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3296 791.6761 812.5844 Red. masses -- 7.1256 2.1583 4.8430 Frc consts -- 2.3260 0.7970 1.8841 IR Inten -- 3.8509 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7065 859.3941 865.8209 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1448 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2196 959.8036 971.3702 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2345 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5405 999.6194 1003.2427 Red. masses -- 3.1320 4.9522 2.1891 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1235 9.9739 3.6418 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 18 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0224 1050.6203 1055.8813 Red. masses -- 3.8594 2.7357 2.4471 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7102 7.1429 8.9855 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 6 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 7 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 11 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.6969 1114.8401 1140.4447 Red. masses -- 6.9741 1.7387 2.7905 Frc consts -- 5.0509 1.2732 2.1383 IR Inten -- 18.0117 0.1835 165.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9772 1195.8835 Red. masses -- 1.0374 1.3438 1.7399 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5710 14.4078 112.9351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2287 1223.0202 1262.4157 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8314 1284.1739 1326.5205 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2448 1357.9287 1359.2495 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5665 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.32 -0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1231 1377.1689 1416.8263 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9334 1457.1093 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5456 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6836 1693.7270 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5869 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0949 3042.4326 3046.0060 Red. masses -- 1.0618 1.0765 1.0773 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7814 1.1514 32.8033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9074 3061.7918 3075.8467 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9060 5.9612 6.1612 IR Inten -- 6.0290 102.5351 88.4777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4891 3098.4049 3100.0004 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4473 68.4001 10.5917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2470 3185.5546 3207.7008 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5175 7.6402 26.1225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.380021552.735551703.80474 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.8 (Joules/Mol) 125.50114 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.81 318.91 320.96 490.35 (Kelvin) 502.71 587.54 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.84 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.56 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.92 4377.38 4382.52 4396.76 4405.23 4425.45 4450.84 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150346D-76 -76.822909 -176.891286 Total V=0 0.147896D+16 15.169956 34.930115 Vib (Bot) 0.372466D-90 -90.428913 -208.220268 Vib (Bot) 1 0.251041D+01 0.399744 0.920444 Vib (Bot) 2 0.111660D+01 0.047896 0.110284 Vib (Bot) 3 0.891765D+00 -0.049750 -0.114553 Vib (Bot) 4 0.885536D+00 -0.052794 -0.121563 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607789 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638194 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062572 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366398D+02 1.563953 3.601134 Vib (V=0) 1 0.305971D+01 0.485681 1.118322 Vib (V=0) 2 0.172343D+01 0.236394 0.544318 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151694D+01 0.180969 0.416697 Vib (V=0) 5 0.123928D+01 0.093170 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204860 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102372 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001935 -0.000043632 0.000021100 2 6 0.000002128 0.000024206 -0.000058605 3 6 0.000001964 -0.000023928 -0.000058327 4 6 0.000000743 0.000043242 0.000021258 5 1 0.000001271 0.000010897 0.000005560 6 1 0.000001125 -0.000010763 0.000005405 7 6 -0.000055104 -0.000081993 -0.000014278 8 1 -0.000008358 -0.000007018 0.000004789 9 6 -0.000054811 0.000082119 -0.000013997 10 1 -0.000008328 0.000006846 0.000004907 11 1 0.000002370 0.000015119 0.000005301 12 1 0.000002330 -0.000015067 0.000005319 13 6 -0.000011354 -0.000031771 0.000011167 14 1 0.000003070 0.000002709 0.000004387 15 1 0.000009589 0.000003348 -0.000003606 16 6 -0.000011992 0.000031603 0.000011085 17 1 0.000003059 -0.000002741 0.000004320 18 1 0.000009690 -0.000003290 -0.000003606 19 8 0.000044620 -0.000011566 0.000043978 20 8 0.000045065 0.000012253 0.000043433 21 6 -0.000005688 -0.000000664 -0.000061692 22 1 0.000016074 -0.000000057 0.000024393 23 1 0.000010602 0.000000149 -0.000002291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082119 RMS 0.000026773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066704 RMS 0.000011534 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32400 Eigenvalues --- 0.32905 0.32977 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015809 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89953 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85138 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A10 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A22 1.95471 0.00000 0.00000 -0.00003 -0.00003 1.95468 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.83122 0.00000 0.00000 0.00006 0.00006 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A44 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99704 0.00001 0.00000 0.00002 0.00002 -0.99702 D2 -3.12545 0.00001 0.00000 0.00008 0.00008 -3.12536 D3 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D4 2.14370 0.00000 0.00000 0.00000 0.00000 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D12 0.94625 0.00000 0.00000 0.00004 0.00004 0.94628 D13 -1.09631 0.00000 0.00000 -0.00001 -0.00001 -1.09633 D14 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D15 3.10405 0.00000 0.00000 -0.00008 -0.00008 3.10397 D16 1.06149 0.00000 0.00000 -0.00013 -0.00013 1.06137 D17 1.06474 0.00000 0.00000 0.00006 0.00006 1.06481 D18 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D19 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D20 -0.95471 -0.00001 0.00000 -0.00006 -0.00006 -0.95478 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D29 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12546 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00008 -0.00008 -1.00798 D34 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D35 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D36 -3.09430 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D37 1.09630 0.00000 0.00000 0.00003 0.00003 1.09633 D38 -3.10407 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03108 0.00000 0.00000 0.00009 0.00009 1.03116 D40 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D41 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D42 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D43 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D44 3.07827 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D47 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D48 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99744 0.00000 0.00000 0.00000 0.00000 0.99744 D52 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 D55 -2.13729 0.00000 0.00000 0.00005 0.00005 -2.13724 D56 -2.12049 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.02539 0.00000 0.00000 0.00004 0.00004 2.02542 D59 2.13732 0.00000 0.00000 -0.00008 -0.00008 2.13724 D60 -2.02535 0.00000 0.00000 -0.00007 -0.00007 -2.02542 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 1.86413 0.00001 0.00000 0.00050 0.00050 1.86462 D63 -2.30605 0.00001 0.00000 0.00042 0.00042 -2.30562 D64 -0.22454 0.00000 0.00000 0.00044 0.00044 -0.22410 D65 -1.86415 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D66 0.22451 0.00000 0.00000 -0.00040 -0.00040 0.22410 D67 2.30602 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37489 -0.00001 0.00000 -0.00072 -0.00072 0.37417 D78 2.43391 0.00001 0.00000 -0.00041 -0.00041 2.43351 D79 -1.73772 0.00000 0.00000 -0.00067 -0.00067 -1.73839 D80 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D81 -2.43390 -0.00001 0.00000 0.00039 0.00039 -2.43351 D82 1.73774 0.00000 0.00000 0.00065 0.00065 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.123697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0473 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8349 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2596 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0765 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0767 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5122 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3553 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.751 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9966 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2741 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9214 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3556 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7505 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9214 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2238 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3727 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7573 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7573 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0347 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5274 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0785 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.126 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0749 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7493 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8252 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8763 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2995 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9501 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2896 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2159 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8142 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.077 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8492 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8191 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0053 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0685 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0986 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7009 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3724 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9375 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.971 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7006 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3907 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7879 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5405 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1496 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1267 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0754 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7488 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2997 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2168 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2906 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8131 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8498 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0763 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.82 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0677 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0062 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0975 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3722 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9378 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7006 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7005 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3906 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.971 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5407 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1493 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7877 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4967 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4579 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4954 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0008 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0462 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4595 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0442 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8065 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1269 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8652 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8081 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8634 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.125 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8798 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.573 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8796 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5474 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5731 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5472 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4795 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.453 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5639 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4788 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4522 -DE/DX = 0.0 ! ! 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0002439,-0.00001060,-0.00000015,0.00000229\\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 52 minutes 24.3 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:22:04 2017.