Entering Link 1 = C:\G09W\l1.exe PID= 1844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Diels Alder\Cyclohexadiene_MA\ExoProduct_Opt_321 G.chk ---------------------------------------- # opt=calcall hf/3-21g geom=connectivity ---------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------- Exo_Product_321G ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.9704 0.20059 0.43831 C 0.52366 0.22915 -0.00465 C -0.49897 2.55531 0.01445 C -1.49653 1.49693 0.55555 H -1.54971 -0.35993 -0.26534 H -1.01764 -0.26678 1.39968 H -2.38848 1.55394 -0.03273 H -1.72681 1.69956 1.58064 C 0.67832 0.8443 -1.38881 H 0.40343 0.16353 -2.1672 C -0.19511 2.11965 -1.42107 H -1.13932 1.9499 -1.89493 H -0.93641 3.5317 0.02948 H 0.94374 -0.75491 0.00346 C 0.81946 2.56579 0.77664 H 1.51951 3.04639 0.1256 H 0.79209 3.08401 1.71238 C 1.19596 1.10491 1.05632 H 2.26359 1.03682 1.07711 H 0.799 0.76618 1.99044 C 0.71648 3.14707 -2.14295 C 2.09341 1.33474 -1.70151 C 1.85841 2.39314 -2.79386 O 3.18072 0.97131 -1.18262 O 0.58174 4.39789 -2.11384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5586 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4039 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5226 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5312 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5518 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5306 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5229 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5461 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.53 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R18 R(11,21) 1.5517 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.5343 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.5153 calculate D2E/DX2 analytically ! ! R25 R(21,25) 1.2584 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.539 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.4719 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.9806 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.7983 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.6164 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.1642 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 109.7634 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 111.2929 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.9361 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 103.5589 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.7902 calculate D2E/DX2 analytically ! ! A11 A(9,2,18) 110.7468 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 110.3883 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 105.1007 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7727 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 112.7493 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 110.7356 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 107.4259 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 109.9141 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 111.0841 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 108.4013 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.6038 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.9283 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.0749 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 109.7079 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 112.2222 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.1488 calculate D2E/DX2 analytically ! ! A27 A(2,9,22) 114.1586 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 111.3767 calculate D2E/DX2 analytically ! ! A29 A(10,9,22) 107.0307 calculate D2E/DX2 analytically ! ! A30 A(11,9,22) 104.7033 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.1087 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 106.5774 calculate D2E/DX2 analytically ! ! A33 A(3,11,21) 111.3756 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 112.1409 calculate D2E/DX2 analytically ! ! A35 A(9,11,21) 102.9445 calculate D2E/DX2 analytically ! ! A36 A(12,11,21) 114.6734 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 105.3653 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.7631 calculate D2E/DX2 analytically ! ! A39 A(3,15,18) 107.2843 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 109.3479 calculate D2E/DX2 analytically ! ! A41 A(16,15,18) 112.2112 calculate D2E/DX2 analytically ! ! A42 A(17,15,18) 107.9389 calculate D2E/DX2 analytically ! ! A43 A(2,18,15) 108.0906 calculate D2E/DX2 analytically ! ! A44 A(2,18,19) 114.5294 calculate D2E/DX2 analytically ! ! A45 A(2,18,20) 105.1265 calculate D2E/DX2 analytically ! ! A46 A(15,18,19) 107.9976 calculate D2E/DX2 analytically ! ! A47 A(15,18,20) 111.6857 calculate D2E/DX2 analytically ! ! A48 A(19,18,20) 109.4549 calculate D2E/DX2 analytically ! ! A49 A(11,21,23) 108.2481 calculate D2E/DX2 analytically ! ! A50 A(11,21,25) 125.7666 calculate D2E/DX2 analytically ! ! A51 A(23,21,25) 125.8159 calculate D2E/DX2 analytically ! ! A52 A(9,22,23) 102.9607 calculate D2E/DX2 analytically ! ! A53 A(9,22,24) 128.485 calculate D2E/DX2 analytically ! ! A54 A(23,22,24) 128.5507 calculate D2E/DX2 analytically ! ! A55 A(21,23,22) 98.7631 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -63.1223 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 174.318 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 55.8957 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 58.6724 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -63.8873 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) 177.6904 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.316 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 55.7563 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,18) -62.666 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 8.1645 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 126.5862 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -113.6944 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -113.8409 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 4.5808 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 124.3002 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 126.5071 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.0712 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 4.6482 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -77.3751 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 45.1813 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,22) 160.619 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 45.8423 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) 168.3986 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,22) -76.1636 calculate D2E/DX2 analytically ! ! D25 D(18,2,9,10) 167.9983 calculate D2E/DX2 analytically ! ! D26 D(18,2,9,11) -69.4454 calculate D2E/DX2 analytically ! ! D27 D(18,2,9,22) 45.9924 calculate D2E/DX2 analytically ! ! D28 D(1,2,18,15) -75.0253 calculate D2E/DX2 analytically ! ! D29 D(1,2,18,19) 164.5527 calculate D2E/DX2 analytically ! ! D30 D(1,2,18,20) 44.3802 calculate D2E/DX2 analytically ! ! D31 D(9,2,18,15) 44.3681 calculate D2E/DX2 analytically ! ! D32 D(9,2,18,19) -76.054 calculate D2E/DX2 analytically ! ! D33 D(9,2,18,20) 163.7735 calculate D2E/DX2 analytically ! ! D34 D(14,2,18,15) 166.1737 calculate D2E/DX2 analytically ! ! D35 D(14,2,18,19) 45.7516 calculate D2E/DX2 analytically ! ! D36 D(14,2,18,20) -74.4208 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 55.5767 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -63.1301 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 177.1606 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 175.2179 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 56.5112 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -63.1981 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -61.1347 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -179.8414 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 60.4492 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -71.3319 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 49.953 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,21) 175.7021 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 169.0021 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) -69.713 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,21) 56.0361 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 48.9657 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) 170.2506 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,21) -64.0003 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) 160.1896 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) -79.47 calculate D2E/DX2 analytically ! ! D57 D(4,3,15,18) 40.4486 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,16) 44.8682 calculate D2E/DX2 analytically ! ! D59 D(11,3,15,17) 165.2085 calculate D2E/DX2 analytically ! ! D60 D(11,3,15,18) -74.8729 calculate D2E/DX2 analytically ! ! D61 D(13,3,15,16) -75.689 calculate D2E/DX2 analytically ! ! D62 D(13,3,15,17) 44.6513 calculate D2E/DX2 analytically ! ! D63 D(13,3,15,18) 164.5699 calculate D2E/DX2 analytically ! ! D64 D(2,9,11,3) 18.8834 calculate D2E/DX2 analytically ! ! D65 D(2,9,11,12) -98.9533 calculate D2E/DX2 analytically ! ! D66 D(2,9,11,21) 137.2703 calculate D2E/DX2 analytically ! ! D67 D(10,9,11,3) 141.9641 calculate D2E/DX2 analytically ! ! D68 D(10,9,11,12) 24.1273 calculate D2E/DX2 analytically ! ! D69 D(10,9,11,21) -99.649 calculate D2E/DX2 analytically ! ! D70 D(22,9,11,3) -102.7026 calculate D2E/DX2 analytically ! ! D71 D(22,9,11,12) 139.4607 calculate D2E/DX2 analytically ! ! D72 D(22,9,11,21) 15.6844 calculate D2E/DX2 analytically ! ! D73 D(2,9,22,23) -156.5573 calculate D2E/DX2 analytically ! ! D74 D(2,9,22,24) 22.7883 calculate D2E/DX2 analytically ! ! D75 D(10,9,22,23) 78.6289 calculate D2E/DX2 analytically ! ! D76 D(10,9,22,24) -102.0255 calculate D2E/DX2 analytically ! ! D77 D(11,9,22,23) -39.698 calculate D2E/DX2 analytically ! ! D78 D(11,9,22,24) 139.6476 calculate D2E/DX2 analytically ! ! D79 D(3,11,21,23) 130.979 calculate D2E/DX2 analytically ! ! D80 D(3,11,21,25) -44.5031 calculate D2E/DX2 analytically ! ! D81 D(9,11,21,23) 14.1921 calculate D2E/DX2 analytically ! ! D82 D(9,11,21,25) -161.29 calculate D2E/DX2 analytically ! ! D83 D(12,11,21,23) -107.8915 calculate D2E/DX2 analytically ! ! D84 D(12,11,21,25) 76.6264 calculate D2E/DX2 analytically ! ! D85 D(3,15,18,2) 24.928 calculate D2E/DX2 analytically ! ! D86 D(3,15,18,19) 149.3543 calculate D2E/DX2 analytically ! ! D87 D(3,15,18,20) -90.2438 calculate D2E/DX2 analytically ! ! D88 D(16,15,18,2) -90.3367 calculate D2E/DX2 analytically ! ! D89 D(16,15,18,19) 34.0896 calculate D2E/DX2 analytically ! ! D90 D(16,15,18,20) 154.4915 calculate D2E/DX2 analytically ! ! D91 D(17,15,18,2) 149.1104 calculate D2E/DX2 analytically ! ! D92 D(17,15,18,19) -86.4633 calculate D2E/DX2 analytically ! ! D93 D(17,15,18,20) 33.9386 calculate D2E/DX2 analytically ! ! D94 D(11,21,23,22) -37.6118 calculate D2E/DX2 analytically ! ! D95 D(25,21,23,22) 137.8675 calculate D2E/DX2 analytically ! ! D96 D(9,22,23,21) 46.7861 calculate D2E/DX2 analytically ! ! D97 D(24,22,23,21) -132.5589 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970402 0.200592 0.438305 2 6 0 0.523664 0.229154 -0.004648 3 6 0 -0.498975 2.555313 0.014447 4 6 0 -1.496531 1.496933 0.555546 5 1 0 -1.549715 -0.359927 -0.265340 6 1 0 -1.017637 -0.266775 1.399678 7 1 0 -2.388482 1.553937 -0.032733 8 1 0 -1.726812 1.699562 1.580638 9 6 0 0.678318 0.844295 -1.388810 10 1 0 0.403425 0.163532 -2.167203 11 6 0 -0.195110 2.119652 -1.421074 12 1 0 -1.139324 1.949900 -1.894933 13 1 0 -0.936408 3.531697 0.029477 14 1 0 0.943735 -0.754907 0.003459 15 6 0 0.819460 2.565794 0.776644 16 1 0 1.519509 3.046392 0.125600 17 1 0 0.792091 3.084013 1.712379 18 6 0 1.195964 1.104913 1.056322 19 1 0 2.263593 1.036821 1.077114 20 1 0 0.798997 0.766180 1.990440 21 6 0 0.716481 3.147068 -2.142946 22 6 0 2.093413 1.334743 -1.701512 23 6 0 1.858411 2.393135 -2.793858 24 8 0 3.180723 0.971313 -1.182621 25 8 0 0.581737 4.397895 -2.113841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558607 0.000000 3 C 2.438567 2.541096 0.000000 4 C 1.403944 2.449953 1.551797 0.000000 5 H 1.070000 2.171146 3.111424 2.030914 0.000000 6 H 1.070000 2.143288 3.186229 2.013098 1.750448 7 H 2.016029 3.199443 2.138976 1.070000 2.102501 8 H 2.030761 3.120877 2.166298 1.070000 2.771369 9 C 2.543812 1.522570 2.506537 2.989385 2.770643 10 H 2.945750 2.166888 3.360734 3.577870 2.775941 11 C 2.782295 2.469187 1.530639 2.447142 3.052702 12 H 2.921064 3.049537 2.102928 2.517464 2.856448 13 H 3.356272 3.611062 1.070000 2.175029 3.950671 14 H 2.183114 1.070000 3.610967 3.366078 2.538809 15 C 2.985341 2.481491 1.522933 2.560305 3.906221 16 H 3.794208 2.990903 2.080334 3.417919 4.601736 17 H 3.611615 3.342223 2.197577 3.015770 4.610438 18 C 2.427526 1.531208 2.462109 2.766584 3.381020 19 H 3.400894 2.202246 3.326689 3.823907 4.277195 20 H 2.420699 2.084366 2.964839 2.803991 3.445736 21 C 4.264992 3.622667 2.545948 3.860340 4.578216 22 C 3.905391 2.562379 3.339877 4.243620 4.266952 23 C 4.822480 3.774130 3.670170 4.824658 5.058466 24 O 4.522527 2.999730 4.181172 5.017390 4.999064 25 O 5.151693 4.672308 3.015403 4.456501 5.531447 6 7 8 9 10 6 H 0.000000 7 H 2.691841 0.000000 8 H 2.098132 1.749851 0.000000 9 C 3.447666 3.427506 3.915833 0.000000 10 H 3.863576 3.779409 4.576418 1.070000 0.000000 11 C 3.785264 2.656766 3.396007 1.546109 2.177466 12 H 3.972772 2.277053 3.533752 2.186857 2.375987 13 H 4.038866 2.454369 2.527362 3.441076 4.238524 14 H 2.456558 4.054102 3.955215 2.136892 2.418106 15 C 3.433154 3.459746 2.807182 2.769958 3.822326 16 H 4.363193 4.186273 3.803904 2.801833 3.848826 17 H 3.821083 3.937334 2.877314 3.827094 4.871490 18 C 2.626681 3.773052 3.028389 2.512876 3.450424 19 H 3.545402 4.810507 4.076285 2.937847 3.840371 20 H 2.171670 3.856658 2.723757 3.382305 4.219674 21 C 5.216481 4.078218 4.682951 2.423415 3.000013 22 C 4.675561 4.787511 5.049725 1.529973 2.108237 23 C 5.738686 5.134605 5.698340 2.401184 2.735107 24 O 5.082062 5.716445 5.678895 2.514096 3.055371 25 O 6.054911 4.608829 5.124409 3.628094 4.238451 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 2.155804 2.499322 0.000000 14 H 3.404313 3.906278 4.680874 0.000000 15 C 2.461373 3.369494 2.138762 3.411789 0.000000 16 H 2.488164 3.514860 2.505252 3.846596 1.070000 17 H 3.423899 4.246090 2.453628 4.204843 1.070000 18 C 3.016997 3.857134 3.389794 2.151992 1.534323 19 H 3.668609 4.609407 4.190699 2.470839 2.124514 20 H 3.802441 4.500489 3.808555 2.506540 2.170790 21 C 1.551670 2.222327 2.756701 4.459159 2.978672 22 C 2.435583 3.296426 4.123438 2.931778 3.046259 23 C 2.485212 3.160845 4.132621 4.309499 3.722595 24 O 3.573764 4.486405 4.997551 3.064430 3.457838 25 O 2.504756 3.000442 2.765659 5.582594 3.430453 16 17 18 19 20 16 H 0.000000 17 H 1.745972 0.000000 18 C 2.177215 2.123761 0.000000 19 H 2.344657 2.599976 1.070000 0.000000 20 H 3.032512 2.334463 1.070000 1.747127 0.000000 21 C 2.408586 3.856581 3.825652 4.149155 4.770777 22 C 2.568549 4.050683 2.909275 2.799729 3.953389 23 C 3.010786 4.681935 4.113664 4.121673 5.163221 24 O 2.962605 4.306981 2.994992 2.439636 3.972784 25 O 2.778681 4.050986 4.612042 4.930279 5.484676 21 22 23 24 25 21 C 0.000000 22 C 2.318475 0.000000 23 C 1.515290 1.539039 0.000000 24 O 3.424707 1.258400 2.523127 0.000000 25 O 1.258400 3.440651 2.472120 4.400382 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345184 0.098965 -0.797274 2 6 0 1.207036 1.090836 -0.409888 3 6 0 0.720205 -1.267105 0.402688 4 6 0 2.125286 -1.174854 -0.249471 5 1 0 2.418356 0.024300 -1.862155 6 1 0 3.261501 0.480340 -0.397504 7 1 0 2.169433 -1.894677 -1.039917 8 1 0 2.881818 -1.389026 0.476264 9 6 0 -0.133148 0.643432 -0.977300 10 1 0 -0.223679 0.861120 -2.021003 11 6 0 -0.260111 -0.873179 -0.704858 12 1 0 -0.003811 -1.459768 -1.562252 13 1 0 0.525266 -2.261971 0.744946 14 1 0 1.431230 2.080946 -0.747999 15 6 0 0.536160 -0.279402 1.547194 16 1 0 -0.522262 -0.183328 1.671346 17 1 0 0.975939 -0.581229 2.474769 18 6 0 1.192240 1.040282 1.120414 19 1 0 0.657155 1.841305 1.586187 20 1 0 2.221122 1.082480 1.411139 21 6 0 -1.731926 -1.020081 -0.235968 22 6 0 -1.346221 1.265604 -0.282913 23 6 0 -2.469883 0.257343 -0.581965 24 8 0 -1.406409 2.332791 0.381210 25 8 0 -2.206215 -1.994234 0.404068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2796078 0.9128273 0.6943394 Standard basis: 3-21G (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 231 primitive gaussians, 141 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.2120597144 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=51626388. SCF Done: E(RHF) = -569.887638085 A.U. after 20 cycles Convg = 0.3559D-08 -V/T = 2.0008 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 141 NOA= 47 NOB= 47 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=50916737. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.66D-15 1.28D-09 XBig12= 3.08D+01 1.94D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.66D-15 1.28D-09 XBig12= 1.39D+00 1.90D-01. 75 vectors produced by pass 2 Test12= 5.66D-15 1.28D-09 XBig12= 5.15D-02 5.54D-02. 75 vectors produced by pass 3 Test12= 5.66D-15 1.28D-09 XBig12= 5.44D-04 2.88D-03. 75 vectors produced by pass 4 Test12= 5.66D-15 1.28D-09 XBig12= 4.07D-06 2.20D-04. 75 vectors produced by pass 5 Test12= 5.66D-15 1.28D-09 XBig12= 2.68D-08 1.94D-05. 69 vectors produced by pass 6 Test12= 5.66D-15 1.28D-09 XBig12= 1.54D-10 1.04D-06. 10 vectors produced by pass 7 Test12= 5.66D-15 1.28D-09 XBig12= 6.97D-13 8.06D-08. 3 vectors produced by pass 8 Test12= 5.66D-15 1.28D-09 XBig12= 3.54D-15 5.28D-09. Inverted reduced A of dimension 532 with in-core refinement. Isotropic polarizability for W= 0.000000 92.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.49445 -20.49246 -11.32198 -11.31669 -11.28087 Alpha occ. eigenvalues -- -11.21726 -11.21694 -11.19083 -11.18958 -11.17045 Alpha occ. eigenvalues -- -11.16658 -11.16525 -11.16402 -1.40459 -1.39781 Alpha occ. eigenvalues -- -1.21980 -1.13558 -1.06019 -1.05244 -1.00532 Alpha occ. eigenvalues -- -0.92403 -0.85352 -0.84751 -0.78710 -0.74617 Alpha occ. eigenvalues -- -0.73035 -0.71140 -0.69193 -0.67044 -0.64372 Alpha occ. eigenvalues -- -0.62191 -0.60599 -0.59107 -0.57791 -0.56313 Alpha occ. eigenvalues -- -0.55275 -0.54805 -0.52958 -0.52230 -0.50954 Alpha occ. eigenvalues -- -0.50197 -0.48743 -0.45207 -0.43925 -0.43039 Alpha occ. eigenvalues -- -0.39770 -0.38281 Alpha virt. eigenvalues -- -0.01091 0.14639 0.15925 0.22272 0.25421 Alpha virt. eigenvalues -- 0.28385 0.29188 0.30780 0.31873 0.32474 Alpha virt. eigenvalues -- 0.33677 0.34184 0.34781 0.36068 0.36992 Alpha virt. eigenvalues -- 0.38042 0.38930 0.40086 0.41693 0.43228 Alpha virt. eigenvalues -- 0.44028 0.44959 0.45846 0.46848 0.52166 Alpha virt. eigenvalues -- 0.53180 0.55994 0.58134 0.61232 0.63525 Alpha virt. eigenvalues -- 0.87197 0.89296 0.91429 0.95746 0.96477 Alpha virt. eigenvalues -- 0.96966 0.99201 0.99416 0.99782 1.01262 Alpha virt. eigenvalues -- 1.02104 1.02565 1.03490 1.05463 1.06451 Alpha virt. eigenvalues -- 1.09136 1.09201 1.11289 1.12132 1.13799 Alpha virt. eigenvalues -- 1.15922 1.18725 1.22396 1.22900 1.24065 Alpha virt. eigenvalues -- 1.26919 1.30323 1.31007 1.32173 1.33551 Alpha virt. eigenvalues -- 1.34615 1.36208 1.38049 1.40485 1.42655 Alpha virt. eigenvalues -- 1.43437 1.45670 1.46613 1.47273 1.52835 Alpha virt. eigenvalues -- 1.56058 1.59013 1.62785 1.71197 1.72928 Alpha virt. eigenvalues -- 1.79850 1.85774 1.91000 1.92568 1.93691 Alpha virt. eigenvalues -- 1.95965 2.01648 2.03716 2.09584 2.13605 Alpha virt. eigenvalues -- 2.23391 2.37840 2.44421 2.59590 2.82077 Alpha virt. eigenvalues -- 2.94020 3.48815 3.56155 3.60875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.628757 0.274725 -0.074055 0.103837 0.409014 0.408819 2 C 0.274725 5.691460 -0.085015 -0.073112 -0.042896 -0.042578 3 C -0.074055 -0.085015 5.731854 0.258971 0.004732 0.005486 4 C 0.103837 -0.073112 0.258971 5.630633 -0.060550 -0.063159 5 H 0.409014 -0.042896 0.004732 -0.060550 0.493782 -0.017413 6 H 0.408819 -0.042578 0.005486 -0.063159 -0.017413 0.481528 7 H -0.064013 0.005445 -0.045639 0.407284 -0.010105 0.003020 8 H -0.059484 0.004680 -0.040051 0.412325 0.003525 -0.009794 9 C -0.085470 0.158975 -0.052164 0.009502 -0.000685 0.003908 10 H -0.001269 -0.024823 0.002362 -0.000122 0.001277 -0.000004 11 C -0.004914 -0.050358 0.186779 -0.119537 0.000640 -0.000272 12 H 0.000417 0.002484 -0.038330 -0.004138 -0.000093 -0.000006 13 H 0.003574 -0.000534 0.413981 -0.031391 -0.000089 -0.000069 14 H -0.031396 0.417679 -0.000256 0.003466 -0.001816 -0.002339 15 C 0.010778 -0.073913 0.219605 -0.077812 -0.000389 0.000154 16 H -0.000264 0.001518 -0.062926 0.004677 0.000007 0.000008 17 H -0.000436 0.004719 -0.033232 0.000443 0.000007 -0.000029 18 C -0.126830 0.232928 -0.078792 -0.004943 0.004728 -0.002404 19 H 0.003353 -0.030572 0.004431 -0.000350 -0.000041 0.000014 20 H -0.006109 -0.060398 0.001888 0.000832 0.000241 0.003319 21 C -0.000505 0.003935 -0.058333 0.004496 0.000004 0.000005 22 C 0.004405 -0.055451 0.007139 -0.000588 -0.000022 -0.000058 23 C -0.000102 0.003557 0.004387 -0.000163 0.000000 0.000000 24 O 0.000026 0.004973 -0.000003 -0.000001 0.000000 0.000000 25 O 0.000000 -0.000031 0.002551 0.000019 0.000000 0.000000 7 8 9 10 11 12 1 C -0.064013 -0.059484 -0.085470 -0.001269 -0.004914 0.000417 2 C 0.005445 0.004680 0.158975 -0.024823 -0.050358 0.002484 3 C -0.045639 -0.040051 -0.052164 0.002362 0.186779 -0.038330 4 C 0.407284 0.412325 0.009502 -0.000122 -0.119537 -0.004138 5 H -0.010105 0.003525 -0.000685 0.001277 0.000640 -0.000093 6 H 0.003020 -0.009794 0.003908 -0.000004 -0.000272 -0.000006 7 H 0.495712 -0.017722 0.000223 -0.000055 -0.002237 0.003571 8 H -0.017722 0.476479 -0.000328 0.000004 0.004640 0.000104 9 C 0.000223 -0.000328 6.325593 0.394056 0.044822 -0.033945 10 H -0.000055 0.000004 0.394056 0.405096 -0.032618 -0.002960 11 C -0.002237 0.004640 0.044822 -0.032618 6.235954 0.398835 12 H 0.003571 0.000104 -0.033945 -0.002960 0.398835 0.402686 13 H -0.002127 -0.001906 0.003865 -0.000028 -0.044853 -0.001093 14 H -0.000072 -0.000081 -0.044722 -0.002013 0.003325 -0.000067 15 C 0.003447 -0.001187 -0.012806 -0.000120 -0.113397 0.003979 16 H -0.000072 -0.000011 0.001993 0.000015 -0.006559 0.000108 17 H -0.000042 0.000972 -0.000443 0.000003 0.003758 -0.000039 18 C -0.000334 0.000516 -0.084901 0.002691 0.010908 -0.000296 19 H 0.000005 -0.000002 -0.002151 -0.000039 -0.000136 0.000006 20 H -0.000021 -0.000049 0.004928 -0.000034 -0.000129 0.000003 21 C -0.000004 -0.000055 -0.031659 0.001356 0.060777 -0.019203 22 C 0.000008 0.000007 0.021790 -0.038672 -0.051460 0.002781 23 C -0.000001 0.000001 -0.170817 0.002900 -0.132975 0.001190 24 O 0.000000 0.000000 -0.069932 0.000301 0.002081 -0.000011 25 O 0.000000 0.000000 0.002343 -0.000012 -0.070698 -0.000236 13 14 15 16 17 18 1 C 0.003574 -0.031396 0.010778 -0.000264 -0.000436 -0.126830 2 C -0.000534 0.417679 -0.073913 0.001518 0.004719 0.232928 3 C 0.413981 -0.000256 0.219605 -0.062926 -0.033232 -0.078792 4 C -0.031391 0.003466 -0.077812 0.004677 0.000443 -0.004943 5 H -0.000089 -0.001816 -0.000389 0.000007 0.000007 0.004728 6 H -0.000069 -0.002339 0.000154 0.000008 -0.000029 -0.002404 7 H -0.002127 -0.000072 0.003447 -0.000072 -0.000042 -0.000334 8 H -0.001906 -0.000081 -0.001187 -0.000011 0.000972 0.000516 9 C 0.003865 -0.044722 -0.012806 0.001993 -0.000443 -0.084901 10 H -0.000028 -0.002013 -0.000120 0.000015 0.000003 0.002691 11 C -0.044853 0.003325 -0.113397 -0.006559 0.003758 0.010908 12 H -0.001093 -0.000067 0.003979 0.000108 -0.000039 -0.000296 13 H 0.434293 0.000008 -0.036179 -0.000635 -0.002824 0.003482 14 H 0.000008 0.445999 0.003368 -0.000070 -0.000047 -0.033711 15 C -0.036179 0.003368 5.567756 0.392663 0.401610 0.215728 16 H -0.000635 -0.000070 0.392663 0.509562 -0.018845 -0.044250 17 H -0.002824 -0.000047 0.401610 -0.018845 0.458326 -0.044216 18 C 0.003482 -0.033711 0.215728 -0.044250 -0.044216 5.580497 19 H -0.000049 -0.002297 -0.044084 -0.003817 0.000400 0.388425 20 H -0.000115 -0.001132 -0.041965 0.002563 -0.003826 0.396911 21 C -0.001329 -0.000078 -0.002391 0.001370 -0.000101 0.000364 22 C -0.000189 -0.000468 -0.003601 0.000312 0.000008 -0.009607 23 C 0.000323 0.000034 0.000069 -0.003011 0.000012 -0.000214 24 O 0.000000 0.000755 -0.001312 0.000617 0.000004 -0.003635 25 O 0.004491 0.000000 -0.001846 0.001683 -0.000008 0.000015 19 20 21 22 23 24 1 C 0.003353 -0.006109 -0.000505 0.004405 -0.000102 0.000026 2 C -0.030572 -0.060398 0.003935 -0.055451 0.003557 0.004973 3 C 0.004431 0.001888 -0.058333 0.007139 0.004387 -0.000003 4 C -0.000350 0.000832 0.004496 -0.000588 -0.000163 -0.000001 5 H -0.000041 0.000241 0.000004 -0.000022 0.000000 0.000000 6 H 0.000014 0.003319 0.000005 -0.000058 0.000000 0.000000 7 H 0.000005 -0.000021 -0.000004 0.000008 -0.000001 0.000000 8 H -0.000002 -0.000049 -0.000055 0.000007 0.000001 0.000000 9 C -0.002151 0.004928 -0.031659 0.021790 -0.170817 -0.069932 10 H -0.000039 -0.000034 0.001356 -0.038672 0.002900 0.000301 11 C -0.000136 -0.000129 0.060777 -0.051460 -0.132975 0.002081 12 H 0.000006 0.000003 -0.019203 0.002781 0.001190 -0.000011 13 H -0.000049 -0.000115 -0.001329 -0.000189 0.000323 0.000000 14 H -0.002297 -0.001132 -0.000078 -0.000468 0.000034 0.000755 15 C -0.044084 -0.041965 -0.002391 -0.003601 0.000069 -0.001312 16 H -0.003817 0.002563 0.001370 0.000312 -0.003011 0.000617 17 H 0.000400 -0.003826 -0.000101 0.000008 0.000012 0.000004 18 C 0.388425 0.396911 0.000364 -0.009607 -0.000214 -0.003635 19 H 0.435374 -0.017324 -0.000088 0.001464 0.000231 0.009985 20 H -0.017324 0.502540 -0.000006 0.000296 0.000001 0.000077 21 C -0.000088 -0.000006 5.107219 -0.145396 0.153274 0.000431 22 C 0.001464 0.000296 -0.145396 5.149348 0.168629 0.518603 23 C 0.000231 0.000001 0.153274 0.168629 5.947191 -0.053988 24 O 0.009985 0.000077 0.000431 0.518603 -0.053988 8.118359 25 O 0.000000 0.000000 0.508873 0.000759 -0.058451 -0.000001 25 1 C 0.000000 2 C -0.000031 3 C 0.002551 4 C 0.000019 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002343 10 H -0.000012 11 C -0.070698 12 H -0.000236 13 H 0.004491 14 H 0.000000 15 C -0.001846 16 H 0.001683 17 H -0.000008 18 C 0.000015 19 H 0.000000 20 H 0.000000 21 C 0.508873 22 C 0.000759 23 C -0.058451 24 O -0.000001 25 O 8.129736 Mulliken atomic charges: 1 1 C -0.392858 2 C -0.267397 3 C -0.275368 4 C -0.400620 5 H 0.216143 6 H 0.231863 7 H 0.223727 8 H 0.227417 9 C -0.381976 10 H 0.292706 11 C -0.322376 12 H 0.284252 13 H 0.259392 14 H 0.245933 15 C -0.408154 16 H 0.223363 17 H 0.233824 18 C -0.403059 19 H 0.257263 20 H 0.217509 21 C 0.417045 22 C 0.429965 23 C 0.137923 24 O -0.527329 25 O -0.519188 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055147 2 C -0.021465 3 C -0.015976 4 C 0.050524 9 C -0.089270 11 C -0.038124 15 C 0.049034 18 C 0.071712 21 C 0.417045 22 C 0.429965 23 C 0.137923 24 O -0.527329 25 O -0.519188 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.053331 2 C 0.096817 3 C 0.081113 4 C 0.044358 5 H -0.020963 6 H -0.014528 7 H -0.015868 8 H -0.017521 9 C -0.115068 10 H 0.031885 11 C -0.049377 12 H 0.025574 13 H 0.001261 14 H -0.020687 15 C 0.039814 16 H -0.029593 17 H -0.008397 18 C 0.019668 19 H 0.031867 20 H -0.012935 21 C 0.621206 22 C 0.649975 23 C -0.213457 24 O -0.591598 25 O -0.586877 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017840 2 C 0.076130 3 C 0.082374 4 C 0.010969 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.083183 10 H 0.000000 11 C -0.023803 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.001824 16 H 0.000000 17 H 0.000000 18 C 0.038600 19 H 0.000000 20 H 0.000000 21 C 0.621206 22 C 0.649975 23 C -0.213457 24 O -0.591598 25 O -0.586877 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1841.4786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5163 Y= -0.6221 Z= -1.6452 Tot= 4.8468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.8231 YY= -89.8210 ZZ= -75.1434 XY= -1.6286 XZ= 0.6121 YZ= 0.2758 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8939 YY= -5.8918 ZZ= 8.7858 XY= -1.6286 XZ= 0.6121 YZ= 0.2758 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.9216 YYY= -7.9121 ZZZ= 2.8534 XYY= 25.8302 XXY= 6.7219 XXZ= 10.9559 XZZ= 3.7896 YZZ= -1.0858 YYZ= -9.9614 XYZ= -2.5765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1352.7291 YYYY= -834.8585 ZZZZ= -385.1384 XXXY= -9.2184 XXXZ= -34.6239 YYYX= 7.5670 YYYZ= -4.4874 ZZZX= -12.7577 ZZZY= 1.3868 XXYY= -390.1054 XXZZ= -289.0361 YYZZ= -189.0525 XXYZ= 12.2281 YYXZ= 13.4443 ZZXY= -1.3081 N-N= 8.322120597144D+02 E-N=-2.995672216886D+03 KE= 5.694390726261D+02 Exact polarizability: 98.663 1.996 98.261 -1.725 0.532 80.568 Approx polarizability: 87.240 3.010 98.144 -1.872 1.188 81.032 Calling FoFJK, ICntrl= 100127 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 0.045479240 -0.085662428 -0.020939409 2 6 0.006665222 -0.011358113 0.010766044 3 6 -0.010661600 0.004445063 0.005488752 4 6 -0.022233144 0.093884586 0.004148313 5 1 -0.001873071 -0.015285342 -0.004378907 6 1 0.002725990 -0.017700543 0.002660353 7 1 -0.013531138 0.011654137 0.000907335 8 1 -0.006743025 0.012176603 0.007101356 9 6 -0.000361944 0.001331277 0.007098358 10 1 -0.005864548 -0.008717458 -0.006151698 11 6 0.013771878 0.013488309 -0.012886577 12 1 -0.002922205 0.002737773 -0.014538101 13 1 -0.005186556 0.007134109 -0.005188352 14 1 0.001545446 -0.008965900 0.001304879 15 6 -0.010259856 -0.012024798 0.006449942 16 1 0.013901071 0.004119068 0.003751352 17 1 -0.004811486 0.011346711 0.003829065 18 6 0.010498395 0.003105763 -0.008259664 19 1 0.006494376 -0.009113095 -0.001185023 20 1 0.001217144 0.003327534 0.012985469 21 6 -0.010748536 0.077570476 0.003308118 22 6 0.071842647 -0.007711055 0.023154929 23 6 -0.014856493 -0.015209541 0.019292854 24 8 -0.071085301 0.021034602 -0.035406049 25 8 0.006997495 -0.075607739 -0.003313338 ------------------------------------------------------------------- Cartesian Forces: Max 0.093884586 RMS 0.025391634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116423707 RMS 0.013577778 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00158 0.00546 0.00691 0.00986 0.01711 Eigenvalues --- 0.02051 0.02171 0.02641 0.02840 0.03125 Eigenvalues --- 0.03350 0.04476 0.04621 0.04698 0.04733 Eigenvalues --- 0.04951 0.05054 0.05089 0.05214 0.05289 Eigenvalues --- 0.05541 0.05738 0.06014 0.06831 0.07599 Eigenvalues --- 0.08085 0.08173 0.08432 0.09013 0.09266 Eigenvalues --- 0.09623 0.10250 0.10503 0.11130 0.11299 Eigenvalues --- 0.11964 0.12111 0.13885 0.14231 0.15040 Eigenvalues --- 0.18328 0.20251 0.21026 0.23254 0.24239 Eigenvalues --- 0.24628 0.25554 0.25972 0.26301 0.28807 Eigenvalues --- 0.29284 0.29450 0.32055 0.35449 0.39354 Eigenvalues --- 0.39815 0.39977 0.40119 0.40307 0.40364 Eigenvalues --- 0.40410 0.40512 0.40571 0.40798 0.40843 Eigenvalues --- 0.41074 0.55061 0.65999 0.67803 RFO step: Lambda=-6.19573841D-02 EMin= 1.58383063D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.03254563 RMS(Int)= 0.00098242 Iteration 2 RMS(Cart)= 0.00079130 RMS(Int)= 0.00049627 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00049627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94534 -0.00636 0.00000 -0.01213 -0.01214 2.93320 R2 2.65307 0.11642 0.00000 0.15080 0.15074 2.80381 R3 2.02201 0.01190 0.00000 0.01871 0.01871 2.04071 R4 2.02201 0.01000 0.00000 0.01677 0.01677 2.03878 R5 2.87724 0.01023 0.00000 0.01800 0.01801 2.89525 R6 2.02201 0.00886 0.00000 0.01444 0.01444 2.03645 R7 2.89356 0.01551 0.00000 0.01975 0.01992 2.91349 R8 2.93247 -0.00666 0.00000 -0.01091 -0.01091 2.92156 R9 2.89249 0.01469 0.00000 0.02065 0.02055 2.91304 R10 2.02201 0.00856 0.00000 0.01447 0.01447 2.03648 R11 2.87793 0.01649 0.00000 0.02848 0.02854 2.90647 R12 2.02201 0.01140 0.00000 0.01831 0.01831 2.04032 R13 2.02201 0.01056 0.00000 0.01720 0.01720 2.03921 R14 2.02201 0.01153 0.00000 0.01802 0.01802 2.04003 R15 2.92172 0.02212 0.00000 0.03233 0.03072 2.95245 R16 2.89123 -0.00230 0.00000 0.01642 0.01580 2.90703 R17 2.02201 0.00858 0.00000 0.01461 0.01461 2.03661 R18 2.93223 -0.01275 0.00000 -0.02408 -0.02423 2.90800 R19 2.02201 0.00866 0.00000 0.01736 0.01736 2.03936 R20 2.02201 0.00897 0.00000 0.01520 0.01520 2.03720 R21 2.89945 0.02076 0.00000 0.02413 0.02428 2.92373 R22 2.02201 0.00704 0.00000 0.01154 0.01154 2.03355 R23 2.02201 0.00983 0.00000 0.01758 0.01758 2.03959 R24 2.86348 -0.01057 0.00000 -0.04354 -0.04241 2.82107 R25 2.37803 -0.07598 0.00000 -0.08700 -0.08700 2.29103 R26 2.90836 -0.01641 0.00000 -0.08159 -0.08049 2.82787 R27 2.37803 -0.08209 0.00000 -0.09179 -0.09179 2.28624 A1 1.94555 -0.00967 0.00000 -0.01258 -0.01263 1.93292 A2 1.91952 0.00137 0.00000 0.00722 0.00737 1.92689 A3 1.88144 -0.00441 0.00000 -0.00866 -0.00863 1.87280 A4 1.91317 0.00778 0.00000 0.01502 0.01483 1.92799 A5 1.88782 0.01085 0.00000 0.01914 0.01931 1.90713 A6 1.91573 -0.00606 0.00000 -0.02082 -0.02095 1.89478 A7 1.94243 -0.00465 0.00000 -0.02679 -0.02704 1.91538 A8 1.93620 -0.00561 0.00000 -0.00720 -0.00741 1.92879 A9 1.80744 0.00766 0.00000 0.01882 0.01911 1.82655 A10 1.91620 0.00583 0.00000 0.00851 0.00862 1.92482 A11 1.93290 -0.00490 0.00000 0.00125 0.00106 1.93396 A12 1.92664 0.00150 0.00000 0.00564 0.00565 1.93229 A13 1.83435 0.00432 0.00000 0.00368 0.00359 1.83794 A14 1.93335 -0.00385 0.00000 0.00205 0.00198 1.93533 A15 1.96785 -0.00146 0.00000 -0.01104 -0.01089 1.95695 A16 1.93270 -0.00116 0.00000 -0.01217 -0.01186 1.92084 A17 1.87494 -0.00383 0.00000 0.00718 0.00686 1.88179 A18 1.91836 0.00579 0.00000 0.00965 0.00973 1.92809 A19 1.93878 -0.00919 0.00000 -0.01000 -0.01014 1.92864 A20 1.89196 0.00952 0.00000 0.01598 0.01597 1.90793 A21 1.91295 0.00846 0.00000 0.01578 0.01585 1.92880 A22 1.88370 -0.00233 0.00000 -0.00133 -0.00132 1.88239 A23 1.92117 -0.00069 0.00000 -0.00077 -0.00061 1.92056 A24 1.91476 -0.00587 0.00000 -0.02006 -0.02021 1.89456 A25 1.95865 -0.00407 0.00000 -0.01183 -0.01174 1.94691 A26 1.87010 0.01341 0.00000 0.02999 0.03012 1.90022 A27 1.99244 -0.00187 0.00000 -0.00654 -0.00565 1.98679 A28 1.94389 -0.00079 0.00000 -0.00452 -0.00469 1.93920 A29 1.86804 0.00200 0.00000 0.00676 0.00639 1.87443 A30 1.82742 -0.00916 0.00000 -0.01450 -0.01511 1.81231 A31 1.90431 -0.00171 0.00000 -0.01264 -0.01231 1.89200 A32 1.86013 0.00466 0.00000 0.02271 0.02278 1.88291 A33 1.94387 -0.00173 0.00000 -0.00314 -0.00261 1.94126 A34 1.95723 0.00113 0.00000 0.00028 0.00002 1.95724 A35 1.79672 0.00355 0.00000 0.02318 0.02255 1.81927 A36 2.00143 -0.00605 0.00000 -0.03135 -0.03114 1.97029 A37 1.83897 0.00152 0.00000 0.02138 0.02174 1.86071 A38 2.00299 -0.00685 0.00000 -0.02688 -0.02735 1.97564 A39 1.87246 0.01130 0.00000 0.02172 0.02161 1.89407 A40 1.90848 -0.00107 0.00000 -0.01742 -0.01727 1.89121 A41 1.95846 -0.01076 0.00000 -0.02769 -0.02811 1.93034 A42 1.88389 0.00525 0.00000 0.02714 0.02767 1.91156 A43 1.88654 0.00040 0.00000 -0.00113 -0.00140 1.88513 A44 1.99891 -0.00282 0.00000 -0.01616 -0.01622 1.98269 A45 1.83480 0.00281 0.00000 0.01721 0.01744 1.85225 A46 1.88491 0.00233 0.00000 0.02379 0.02393 1.90884 A47 1.94928 -0.00125 0.00000 -0.01569 -0.01556 1.93372 A48 1.91035 -0.00158 0.00000 -0.00951 -0.00945 1.90090 A49 1.88929 -0.00665 0.00000 -0.07488 -0.07446 1.81483 A50 2.19504 0.00353 0.00000 0.01891 0.01827 2.21331 A51 2.19590 0.00324 0.00000 0.05932 0.05859 2.25449 A52 1.79700 -0.00178 0.00000 -0.05794 -0.05775 1.73925 A53 2.24249 -0.00010 0.00000 0.00212 0.00169 2.24418 A54 2.24363 0.00192 0.00000 0.05621 0.05585 2.29948 A55 1.72374 0.01180 0.00000 0.07710 0.07641 1.80015 D1 -1.10169 0.00111 0.00000 -0.01219 -0.01156 -1.11326 D2 3.04242 0.00087 0.00000 0.00082 0.00102 3.04344 D3 0.97556 -0.00252 0.00000 -0.01298 -0.01286 0.96270 D4 1.02403 0.00541 0.00000 0.00337 0.00375 1.02778 D5 -1.11504 0.00518 0.00000 0.01637 0.01633 -1.09871 D6 3.10128 0.00178 0.00000 0.00257 0.00245 3.10374 D7 3.11220 -0.00379 0.00000 -0.02287 -0.02249 3.08971 D8 0.97313 -0.00402 0.00000 -0.00987 -0.00990 0.96323 D9 -1.09373 -0.00742 0.00000 -0.02367 -0.02378 -1.11751 D10 0.14250 0.00363 0.00000 0.01911 0.01924 0.16174 D11 2.20935 0.00128 0.00000 0.02150 0.02146 2.23081 D12 -1.98434 0.00484 0.00000 0.01601 0.01607 -1.96827 D13 -1.98690 0.00300 0.00000 0.00805 0.00825 -1.97865 D14 0.07995 0.00065 0.00000 0.01044 0.01047 0.09042 D15 2.16945 0.00421 0.00000 0.00495 0.00508 2.17453 D16 2.20797 -0.00066 0.00000 0.01309 0.01317 2.22114 D17 -2.00837 -0.00300 0.00000 0.01548 0.01539 -1.99298 D18 0.08113 0.00055 0.00000 0.00999 0.01000 0.09113 D19 -1.35045 0.00435 0.00000 0.01881 0.01919 -1.33126 D20 0.78856 0.00996 0.00000 0.02619 0.02642 0.81498 D21 2.80333 0.00630 0.00000 0.02404 0.02403 2.82736 D22 0.80010 -0.00190 0.00000 -0.00275 -0.00250 0.79760 D23 2.93911 0.00371 0.00000 0.00463 0.00473 2.94384 D24 -1.32931 0.00005 0.00000 0.00248 0.00234 -1.32697 D25 2.93212 0.00067 0.00000 0.01091 0.01124 2.94336 D26 -1.21205 0.00628 0.00000 0.01829 0.01847 -1.19358 D27 0.80272 0.00262 0.00000 0.01614 0.01608 0.81880 D28 -1.30944 -0.00220 0.00000 0.00890 0.00894 -1.30050 D29 2.87199 -0.00364 0.00000 -0.01018 -0.00999 2.86199 D30 0.77458 -0.00198 0.00000 -0.00082 -0.00067 0.77391 D31 0.77437 -0.00570 0.00000 -0.01127 -0.01150 0.76287 D32 -1.32739 -0.00714 0.00000 -0.03035 -0.03043 -1.35782 D33 2.85839 -0.00548 0.00000 -0.02098 -0.02111 2.83728 D34 2.90028 -0.00062 0.00000 0.00414 0.00402 2.90430 D35 0.79852 -0.00206 0.00000 -0.01494 -0.01491 0.78361 D36 -1.29889 -0.00039 0.00000 -0.00558 -0.00559 -1.30448 D37 0.97000 -0.00043 0.00000 0.00049 0.00016 0.97015 D38 -1.10183 -0.00527 0.00000 -0.01237 -0.01258 -1.11441 D39 3.09204 0.00366 0.00000 0.01322 0.01296 3.10500 D40 3.05813 -0.00129 0.00000 -0.01077 -0.01083 3.04730 D41 0.98631 -0.00613 0.00000 -0.02363 -0.02357 0.96274 D42 -1.10302 0.00280 0.00000 0.00195 0.00198 -1.10103 D43 -1.06700 0.00231 0.00000 -0.00469 -0.00462 -1.07162 D44 -3.13883 -0.00253 0.00000 -0.01755 -0.01735 3.12701 D45 1.05504 0.00640 0.00000 0.00804 0.00819 1.06323 D46 -1.24498 -0.00424 0.00000 0.00024 0.00026 -1.24472 D47 0.87184 -0.00112 0.00000 0.00683 0.00664 0.87848 D48 3.06658 -0.00659 0.00000 -0.01872 -0.01837 3.04821 D49 2.94964 -0.00158 0.00000 0.00204 0.00202 2.95167 D50 -1.21672 0.00154 0.00000 0.00863 0.00841 -1.20831 D51 0.97801 -0.00393 0.00000 -0.01692 -0.01660 0.96141 D52 0.85461 -0.00559 0.00000 -0.00708 -0.00710 0.84752 D53 2.97143 -0.00246 0.00000 -0.00049 -0.00071 2.97072 D54 -1.11702 -0.00794 0.00000 -0.02603 -0.02572 -1.14274 D55 2.79584 0.00248 0.00000 0.00718 0.00732 2.80316 D56 -1.38701 -0.00183 0.00000 -0.01552 -0.01537 -1.40239 D57 0.70596 0.00858 0.00000 0.01750 0.01754 0.72350 D58 0.78310 0.00039 0.00000 0.00434 0.00476 0.78786 D59 2.88343 -0.00392 0.00000 -0.01837 -0.01793 2.86550 D60 -1.30678 0.00648 0.00000 0.01466 0.01499 -1.29179 D61 -1.32102 0.00076 0.00000 0.00914 0.00929 -1.31173 D62 0.77931 -0.00355 0.00000 -0.01356 -0.01340 0.76591 D63 2.87229 0.00686 0.00000 0.01946 0.01951 2.89180 D64 0.32958 -0.00138 0.00000 -0.01316 -0.01322 0.31636 D65 -1.72706 -0.00673 0.00000 -0.03332 -0.03348 -1.76054 D66 2.39582 -0.00230 0.00000 -0.01042 -0.01021 2.38561 D67 2.47774 0.00204 0.00000 -0.01062 -0.01052 2.46722 D68 0.42110 -0.00331 0.00000 -0.03079 -0.03079 0.39031 D69 -1.73920 0.00112 0.00000 -0.00789 -0.00751 -1.74672 D70 -1.79250 -0.00109 0.00000 -0.01291 -0.01353 -1.80603 D71 2.43405 -0.00644 0.00000 -0.03308 -0.03380 2.40025 D72 0.27374 -0.00201 0.00000 -0.01018 -0.01053 0.26322 D73 -2.73244 -0.00633 0.00000 -0.02350 -0.02214 -2.75458 D74 0.39773 -0.00216 0.00000 0.01168 0.01223 0.40997 D75 1.37233 -0.00131 0.00000 -0.00887 -0.00797 1.36436 D76 -1.78068 0.00287 0.00000 0.02632 0.02640 -1.75428 D77 -0.69286 0.00314 0.00000 0.00027 0.00183 -0.69103 D78 2.43731 0.00732 0.00000 0.03545 0.03621 2.47352 D79 2.28601 -0.00073 0.00000 0.02012 0.01832 2.30433 D80 -0.77673 -0.00247 0.00000 -0.02658 -0.02731 -0.80404 D81 0.24770 0.00009 0.00000 0.02344 0.02136 0.26906 D82 -2.81504 -0.00166 0.00000 -0.02327 -0.02427 -2.83931 D83 -1.88306 -0.00035 0.00000 0.02472 0.02368 -1.85939 D84 1.33738 -0.00210 0.00000 -0.02199 -0.02196 1.31543 D85 0.43507 -0.00165 0.00000 -0.01397 -0.01403 0.42105 D86 2.60672 -0.00340 0.00000 -0.01967 -0.01987 2.58686 D87 -1.57505 -0.00460 0.00000 -0.02549 -0.02570 -1.60075 D88 -1.57667 -0.00447 0.00000 -0.03789 -0.03762 -1.61429 D89 0.59498 -0.00622 0.00000 -0.04358 -0.04346 0.55151 D90 2.69639 -0.00741 0.00000 -0.04941 -0.04930 2.64709 D91 2.60247 0.00001 0.00000 -0.01719 -0.01680 2.58567 D92 -1.50907 -0.00174 0.00000 -0.02289 -0.02264 -1.53171 D93 0.59234 -0.00293 0.00000 -0.02871 -0.02847 0.56387 D94 -0.65645 -0.00452 0.00000 -0.06670 -0.06850 -0.72495 D95 2.40624 -0.00275 0.00000 -0.02227 -0.02390 2.38234 D96 0.81657 0.00668 0.00000 0.06246 0.06456 0.88113 D97 -2.31359 0.00251 0.00000 0.02774 0.02907 -2.28452 Item Value Threshold Converged? Maximum Force 0.116424 0.000450 NO RMS Force 0.013578 0.000300 NO Maximum Displacement 0.149993 0.001800 NO RMS Displacement 0.032607 0.001200 NO Predicted change in Energy=-3.387661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951708 0.163218 0.419501 2 6 0 0.544303 0.212609 0.008670 3 6 0 -0.500604 2.577800 0.013575 4 6 0 -1.506815 1.533098 0.548676 5 1 0 -1.520620 -0.408574 -0.298534 6 1 0 -1.005771 -0.334461 1.375203 7 1 0 -2.408487 1.610068 -0.040215 8 1 0 -1.749767 1.747124 1.578059 9 6 0 0.678952 0.844770 -1.380419 10 1 0 0.394099 0.154113 -2.159685 11 6 0 -0.191112 2.141421 -1.432127 12 1 0 -1.129419 1.981095 -1.937476 13 1 0 -0.933186 3.564817 0.017103 14 1 0 0.969499 -0.777600 0.011301 15 6 0 0.820190 2.566537 0.801569 16 1 0 1.557265 3.044992 0.175120 17 1 0 0.763723 3.106846 1.732725 18 6 0 1.213960 1.096419 1.079855 19 1 0 2.286559 1.011790 1.099210 20 1 0 0.819872 0.767322 2.029215 21 6 0 0.704503 3.169948 -2.144908 22 6 0 2.098869 1.341384 -1.702425 23 6 0 1.779039 2.341997 -2.768176 24 8 0 3.150660 0.980111 -1.226087 25 8 0 0.566123 4.374377 -2.149200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552182 0.000000 3 C 2.489673 2.585727 0.000000 4 C 1.483712 2.498476 1.546026 0.000000 5 H 1.079899 2.178108 3.171163 2.118501 0.000000 6 H 1.078876 2.137621 3.254302 2.102847 1.752700 7 H 2.104024 3.267147 2.139956 1.079689 2.220350 8 H 2.118470 3.174977 2.167496 1.079102 2.867254 9 C 2.522553 1.532099 2.517531 2.995460 2.753083 10 H 2.909206 2.174338 3.376064 3.584730 2.728855 11 C 2.814306 2.517350 1.541514 2.454529 3.091133 12 H 2.981878 3.117110 2.134962 2.554228 2.923985 13 H 3.425368 3.663379 1.077656 2.177041 4.028964 14 H 2.177797 1.077641 3.663320 3.429318 2.536310 15 C 3.010239 2.499155 1.538037 2.558691 3.942195 16 H 3.828745 3.012672 2.116410 3.437144 4.650253 17 H 3.651329 3.375962 2.198611 3.005661 4.658586 18 C 2.448886 1.541751 2.504231 2.806324 3.412167 19 H 3.415911 2.205317 3.376281 3.868402 4.297178 20 H 2.468727 2.113350 3.014016 2.862146 3.504148 21 C 4.284817 3.661887 2.542041 3.850273 4.600663 22 C 3.898290 2.572675 3.351215 4.255017 4.258400 23 C 4.729201 3.710760 3.604236 4.738424 4.955051 24 O 4.494963 2.984423 4.173859 5.014743 4.960813 25 O 5.160998 4.687984 3.007190 4.432660 5.536794 6 7 8 9 10 6 H 0.000000 7 H 2.784279 0.000000 8 H 2.219838 1.752571 0.000000 9 C 3.438361 3.451682 3.932621 0.000000 10 H 3.833245 3.803478 4.593972 1.079538 0.000000 11 C 3.830765 2.671424 3.412637 1.562367 2.195725 12 H 4.043628 2.318033 3.577507 2.207204 2.389215 13 H 4.129658 2.449662 2.531284 3.456981 4.258285 14 H 2.440961 4.136955 4.027824 2.157170 2.431532 15 C 3.475482 3.470992 2.806965 2.783074 3.843223 16 H 4.407953 4.222862 3.819576 2.834099 3.893771 17 H 3.886068 3.930213 2.861887 3.849136 4.899603 18 C 2.657414 3.826292 3.074947 2.530318 3.471992 19 H 3.567632 4.868232 4.130611 2.959875 3.864895 20 H 2.230387 3.926202 2.786862 3.413424 4.254902 21 C 5.253294 4.068620 4.680636 2.447765 3.031804 22 C 4.681777 4.811589 5.073283 1.538337 2.127191 23 C 5.664466 5.051026 5.629929 2.318998 2.659917 24 O 5.076487 5.719025 5.697871 2.480217 3.025311 25 O 6.088138 4.575754 5.114515 3.614123 4.223782 11 12 13 14 15 11 C 0.000000 12 H 1.077729 0.000000 13 H 2.162636 2.523303 0.000000 14 H 3.457048 3.976629 4.740973 0.000000 15 C 2.488544 3.412635 2.164781 3.439486 0.000000 16 H 2.540966 3.579554 2.549026 3.870984 1.079184 17 H 3.443842 4.280383 2.456135 4.253771 1.078042 18 C 3.062076 3.921525 3.439864 2.171063 1.547173 19 H 3.717874 4.672250 4.249196 2.473886 2.157792 20 H 3.858902 4.583406 3.866237 2.545811 2.178139 21 C 1.538848 2.195375 2.740846 4.505840 3.009853 22 C 2.440725 3.299443 4.134464 2.949987 3.066922 23 C 2.388881 3.046217 4.075442 4.255905 3.703092 24 O 3.543802 4.452765 4.990393 3.062375 3.472640 25 O 2.464486 2.940661 2.756117 5.601191 3.469852 16 17 18 19 20 16 H 0.000000 17 H 1.749191 0.000000 18 C 2.175624 2.161197 0.000000 19 H 2.349409 2.666389 1.076107 0.000000 20 H 3.028068 2.358905 1.079303 1.753809 0.000000 21 C 2.474944 3.878599 3.867579 4.205336 4.817596 22 C 2.592449 4.086531 2.929873 2.827193 3.986292 23 C 3.034202 4.676962 4.083886 4.121129 5.139511 24 O 2.960747 4.356035 3.013586 2.480863 4.009345 25 O 2.855187 4.088402 4.646665 4.981874 5.525793 21 22 23 24 25 21 C 0.000000 22 C 2.341729 0.000000 23 C 1.492847 1.496444 0.000000 24 O 3.409296 1.209826 2.472674 0.000000 25 O 1.212360 3.427531 2.446398 4.364976 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330373 0.092059 -0.843499 2 6 0 1.230587 1.096181 -0.405916 3 6 0 0.685954 -1.297160 0.407272 4 6 0 2.079082 -1.249357 -0.261386 5 1 0 2.379279 0.033093 -1.920678 6 1 0 3.272713 0.468411 -0.476992 7 1 0 2.094166 -1.988625 -1.048142 8 1 0 2.843480 -1.498423 0.458423 9 6 0 -0.126202 0.652727 -0.962512 10 1 0 -0.214746 0.874967 -2.015209 11 6 0 -0.308119 -0.875396 -0.692818 12 1 0 -0.104235 -1.469527 -1.568570 13 1 0 0.457917 -2.293343 0.749268 14 1 0 1.468372 2.089755 -0.748816 15 6 0 0.563489 -0.290291 1.563462 16 1 0 -0.491939 -0.142216 1.733118 17 1 0 1.008946 -0.640576 2.480547 18 6 0 1.237097 1.034879 1.134601 19 1 0 0.728700 1.860844 1.600779 20 1 0 2.274826 1.050617 1.430857 21 6 0 -1.762966 -1.003554 -0.207999 22 6 0 -1.329685 1.297291 -0.253536 23 6 0 -2.387894 0.295804 -0.594944 24 8 0 -1.372223 2.333756 0.369049 25 8 0 -2.251249 -1.941766 0.384584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2685442 0.9162763 0.6959660 Standard basis: 3-21G (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 231 primitive gaussians, 141 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.5037807816 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=51626388. SCF Done: E(RHF) = -569.921796017 A.U. after 18 cycles Convg = 0.7996D-08 -V/T = 2.0009 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 141 NOA= 47 NOB= 47 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=50916737. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.66D-15 1.28D-09 XBig12= 3.04D+01 2.17D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.66D-15 1.28D-09 XBig12= 1.25D+00 2.32D-01. 75 vectors produced by pass 2 Test12= 5.66D-15 1.28D-09 XBig12= 3.91D-02 3.74D-02. 75 vectors produced by pass 3 Test12= 5.66D-15 1.28D-09 XBig12= 4.26D-04 3.34D-03. 75 vectors produced by pass 4 Test12= 5.66D-15 1.28D-09 XBig12= 3.02D-06 1.91D-04. 75 vectors produced by pass 5 Test12= 5.66D-15 1.28D-09 XBig12= 1.94D-08 1.58D-05. 68 vectors produced by pass 6 Test12= 5.66D-15 1.28D-09 XBig12= 1.13D-10 9.58D-07. 9 vectors produced by pass 7 Test12= 5.66D-15 1.28D-09 XBig12= 5.13D-13 6.88D-08. 3 vectors produced by pass 8 Test12= 5.66D-15 1.28D-09 XBig12= 2.57D-15 5.43D-09. Inverted reduced A of dimension 530 with in-core refinement. Isotropic polarizability for W= 0.000000 93.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.018291457 -0.035052476 -0.009494779 2 6 0.004658702 -0.003166567 0.007517365 3 6 -0.003220742 0.001440308 0.001125874 4 6 -0.008789698 0.037896798 0.001811703 5 1 -0.000068626 -0.005354791 -0.001269103 6 1 -0.000360573 -0.007544734 -0.000296513 7 1 -0.005584099 0.004413571 0.002514751 8 1 -0.002108690 0.004625459 0.002045039 9 6 -0.003534761 -0.000776704 0.000194105 10 1 -0.003311303 -0.003449113 -0.000382666 11 6 0.002852083 0.002021638 -0.003462060 12 1 0.000647171 0.002083279 -0.007603710 13 1 -0.001501987 0.002295358 -0.002980613 14 1 0.000826887 -0.002642678 -0.000196623 15 6 -0.005367188 -0.007238162 0.001537624 16 1 0.006379081 0.002731851 0.004737318 17 1 -0.003252558 0.004660773 0.000364467 18 6 0.002577879 0.002656080 -0.004296826 19 1 0.001819660 -0.004841493 -0.001743690 20 1 0.002319232 0.002655999 0.005447620 21 6 0.002716466 0.016781121 0.000725654 22 6 0.016526568 0.004586063 -0.001081404 23 6 -0.012461541 -0.009512362 0.009751397 24 8 -0.009195884 0.000547114 -0.004233368 25 8 -0.000857536 -0.009816329 -0.000731563 ------------------------------------------------------------------- Cartesian Forces: Max 0.037896798 RMS 0.008173395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045825160 RMS 0.004472605 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -3.42D-02 DEPred=-3.39D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0826D+00 Trust test= 1.01D+00 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00584 0.00793 0.01057 0.01806 Eigenvalues --- 0.02104 0.02438 0.02799 0.02927 0.03142 Eigenvalues --- 0.03590 0.04488 0.04537 0.04590 0.04696 Eigenvalues --- 0.04892 0.04933 0.05021 0.05142 0.05233 Eigenvalues --- 0.05365 0.05639 0.05812 0.06626 0.07164 Eigenvalues --- 0.07660 0.07981 0.08250 0.08615 0.08829 Eigenvalues --- 0.08880 0.09999 0.10129 0.10710 0.11146 Eigenvalues --- 0.11392 0.11709 0.12923 0.14527 0.18014 Eigenvalues --- 0.18656 0.20162 0.21596 0.23666 0.23939 Eigenvalues --- 0.24746 0.25124 0.25984 0.26302 0.27891 Eigenvalues --- 0.28263 0.29071 0.30350 0.33394 0.37365 Eigenvalues --- 0.37514 0.37768 0.37927 0.38280 0.38319 Eigenvalues --- 0.38346 0.38681 0.38708 0.38860 0.38898 Eigenvalues --- 0.39178 0.39667 0.90799 0.92746 RFO step: Lambda=-9.36834683D-03 EMin= 2.30225082D-03 Quintic linear search produced a step of 0.56032. Iteration 1 RMS(Cart)= 0.04845739 RMS(Int)= 0.00391885 Iteration 2 RMS(Cart)= 0.00300951 RMS(Int)= 0.00227835 Iteration 3 RMS(Cart)= 0.00003010 RMS(Int)= 0.00227821 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00227821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93320 -0.00258 -0.00680 -0.00546 -0.01212 2.92108 R2 2.80381 0.04583 0.08446 0.01795 0.10268 2.90649 R3 2.04071 0.00372 0.01048 -0.00230 0.00818 2.04889 R4 2.03878 0.00324 0.00940 -0.00095 0.00845 2.04723 R5 2.89525 0.00342 0.01009 0.00167 0.01150 2.90675 R6 2.03645 0.00275 0.00809 -0.00180 0.00629 2.04274 R7 2.91349 0.00513 0.01116 -0.01291 -0.00118 2.91231 R8 2.92156 -0.00268 -0.00611 -0.00195 -0.00789 2.91368 R9 2.91304 0.00492 0.01152 -0.01223 -0.00119 2.91185 R10 2.03648 0.00270 0.00811 -0.00159 0.00651 2.04299 R11 2.90647 0.00562 0.01599 -0.00592 0.01026 2.91672 R12 2.04032 0.00361 0.01026 -0.00212 0.00814 2.04845 R13 2.03921 0.00334 0.00964 -0.00145 0.00819 2.04740 R14 2.04003 0.00336 0.01010 -0.00845 0.00165 2.04168 R15 2.95245 0.00889 0.01722 0.01479 0.02352 2.97597 R16 2.90703 0.00154 0.00886 0.03755 0.04391 2.95095 R17 2.03661 0.00269 0.00818 -0.00267 0.00552 2.04213 R18 2.90800 -0.00300 -0.01358 0.03075 0.01559 2.92359 R19 2.03936 0.00282 0.00972 0.00065 0.01037 2.04974 R20 2.03720 0.00282 0.00852 -0.00063 0.00789 2.04509 R21 2.92373 0.00714 0.01361 -0.00617 0.00812 2.93186 R22 2.03355 0.00216 0.00647 -0.00070 0.00577 2.03932 R23 2.03959 0.00314 0.00985 -0.00090 0.00895 2.04854 R24 2.82107 -0.00436 -0.02376 -0.07140 -0.08936 2.73171 R25 2.29103 -0.00965 -0.04875 0.02594 -0.02281 2.26822 R26 2.82787 -0.00640 -0.04510 -0.07341 -0.11201 2.71586 R27 2.28624 -0.00982 -0.05143 0.02994 -0.02149 2.26475 A1 1.93292 -0.00403 -0.00708 -0.00751 -0.01505 1.91786 A2 1.92689 0.00089 0.00413 -0.00054 0.00398 1.93087 A3 1.87280 -0.00133 -0.00484 0.01570 0.01095 1.88375 A4 1.92799 0.00312 0.00831 0.00064 0.00838 1.93638 A5 1.90713 0.00418 0.01082 0.00122 0.01291 1.92004 A6 1.89478 -0.00290 -0.01174 -0.00914 -0.02104 1.87374 A7 1.91538 -0.00212 -0.01515 -0.02251 -0.03908 1.87631 A8 1.92879 -0.00238 -0.00415 0.00693 0.00189 1.93068 A9 1.82655 0.00328 0.01071 0.02128 0.03280 1.85935 A10 1.92482 0.00195 0.00483 -0.01757 -0.01190 1.91292 A11 1.93396 -0.00182 0.00059 0.01032 0.01051 1.94447 A12 1.93229 0.00103 0.00316 0.00332 0.00638 1.93867 A13 1.83794 0.00190 0.00201 0.01381 0.01548 1.85343 A14 1.93533 -0.00145 0.00111 0.00443 0.00539 1.94072 A15 1.95695 -0.00085 -0.00610 -0.01666 -0.02236 1.93460 A16 1.92084 -0.00074 -0.00665 -0.00803 -0.01340 1.90744 A17 1.88179 -0.00123 0.00384 0.01246 0.01491 1.89670 A18 1.92809 0.00230 0.00545 -0.00498 0.00073 1.92882 A19 1.92864 -0.00375 -0.00568 -0.00220 -0.00891 1.91973 A20 1.90793 0.00367 0.00895 0.00278 0.01167 1.91960 A21 1.92880 0.00334 0.00888 -0.00165 0.00780 1.93660 A22 1.88239 -0.00050 -0.00074 0.01691 0.01636 1.89875 A23 1.92056 -0.00001 -0.00034 -0.00632 -0.00617 1.91439 A24 1.89456 -0.00281 -0.01132 -0.00915 -0.02067 1.87389 A25 1.94691 -0.00158 -0.00658 -0.01081 -0.01672 1.93018 A26 1.90022 0.00533 0.01688 0.00184 0.01878 1.91901 A27 1.98679 -0.00124 -0.00316 -0.01675 -0.01591 1.97088 A28 1.93920 -0.00051 -0.00263 0.00549 0.00201 1.94121 A29 1.87443 0.00069 0.00358 0.01208 0.01396 1.88839 A30 1.81231 -0.00284 -0.00847 0.00990 -0.00103 1.81128 A31 1.89200 -0.00086 -0.00690 0.00056 -0.00472 1.88728 A32 1.88291 0.00261 0.01277 0.02525 0.03820 1.92111 A33 1.94126 -0.00091 -0.00146 -0.01959 -0.01899 1.92227 A34 1.95724 0.00028 0.00001 0.00050 -0.00126 1.95598 A35 1.81927 0.00209 0.01263 0.01315 0.02268 1.84195 A36 1.97029 -0.00327 -0.01745 -0.02066 -0.03692 1.93336 A37 1.86071 0.00149 0.01218 0.02448 0.03712 1.89783 A38 1.97564 -0.00352 -0.01532 -0.02654 -0.04201 1.93363 A39 1.89407 0.00462 0.01211 0.00556 0.01683 1.91089 A40 1.89121 -0.00111 -0.00968 -0.01728 -0.02662 1.86459 A41 1.93034 -0.00464 -0.01575 0.00486 -0.01215 1.91819 A42 1.91156 0.00290 0.01550 0.00947 0.02630 1.93786 A43 1.88513 0.00032 -0.00079 0.00755 0.00564 1.89077 A44 1.98269 -0.00178 -0.00909 -0.02396 -0.03285 1.94984 A45 1.85225 0.00167 0.00977 0.01517 0.02551 1.87775 A46 1.90884 0.00156 0.01341 0.01423 0.02794 1.93678 A47 1.93372 -0.00100 -0.00872 -0.00494 -0.01324 1.92048 A48 1.90090 -0.00082 -0.00529 -0.00826 -0.01350 1.88740 A49 1.81483 -0.00585 -0.04172 -0.09881 -0.13739 1.67744 A50 2.21331 0.00168 0.01024 0.00640 0.01256 2.22587 A51 2.25449 0.00424 0.03283 0.09458 0.12381 2.37831 A52 1.73925 -0.00403 -0.03236 -0.08616 -0.11525 1.62401 A53 2.24418 0.00004 0.00095 -0.00118 -0.00294 2.24124 A54 2.29948 0.00394 0.03129 0.08676 0.11615 2.41563 A55 1.80015 0.00812 0.04281 0.10748 0.14528 1.94542 D1 -1.11326 -0.00002 -0.00648 -0.04037 -0.04483 -1.15809 D2 3.04344 0.00050 0.00057 -0.00797 -0.00643 3.03701 D3 0.96270 -0.00139 -0.00721 -0.02765 -0.03459 0.92811 D4 1.02778 0.00179 0.00210 -0.04507 -0.04178 0.98599 D5 -1.09871 0.00231 0.00915 -0.01268 -0.00339 -1.10209 D6 3.10374 0.00042 0.00137 -0.03236 -0.03155 3.07219 D7 3.08971 -0.00199 -0.01260 -0.04711 -0.05844 3.03127 D8 0.96323 -0.00147 -0.00555 -0.01471 -0.02005 0.94318 D9 -1.11751 -0.00336 -0.01333 -0.03440 -0.04821 -1.16572 D10 0.16174 0.00195 0.01078 0.03332 0.04429 0.20603 D11 2.23081 0.00134 0.01202 0.05444 0.06620 2.29700 D12 -1.96827 0.00224 0.00901 0.04390 0.05286 -1.91541 D13 -1.97865 0.00143 0.00462 0.03872 0.04386 -1.93479 D14 0.09042 0.00083 0.00586 0.05984 0.06576 0.15618 D15 2.17453 0.00172 0.00285 0.04930 0.05242 2.22695 D16 2.22114 0.00049 0.00738 0.04882 0.05652 2.27766 D17 -1.99298 -0.00012 0.00862 0.06993 0.07843 -1.91455 D18 0.09113 0.00077 0.00560 0.05940 0.06509 0.15622 D19 -1.33126 0.00262 0.01075 0.04618 0.05786 -1.27340 D20 0.81498 0.00462 0.01480 0.04721 0.06212 0.87710 D21 2.82736 0.00383 0.01346 0.05086 0.06351 2.89086 D22 0.79760 -0.00048 -0.00140 0.02850 0.02837 0.82596 D23 2.94384 0.00152 0.00265 0.02953 0.03263 2.97647 D24 -1.32697 0.00073 0.00131 0.03318 0.03401 -1.29296 D25 2.94336 0.00093 0.00630 0.02764 0.03539 2.97875 D26 -1.19358 0.00293 0.01035 0.02867 0.03965 -1.15393 D27 0.81880 0.00213 0.00901 0.03232 0.04104 0.85983 D28 -1.30050 -0.00063 0.00501 0.02907 0.03413 -1.26637 D29 2.86199 -0.00168 -0.00560 0.02117 0.01621 2.87821 D30 0.77391 -0.00076 -0.00038 0.03518 0.03534 0.80924 D31 0.76287 -0.00217 -0.00644 0.01981 0.01213 0.77499 D32 -1.35782 -0.00322 -0.01705 0.01191 -0.00579 -1.36361 D33 2.83728 -0.00229 -0.01183 0.02593 0.01334 2.85061 D34 2.90430 -0.00023 0.00225 0.00687 0.00874 2.91304 D35 0.78361 -0.00128 -0.00835 -0.00102 -0.00918 0.77443 D36 -1.30448 -0.00035 -0.00313 0.01299 0.00995 -1.29453 D37 0.97015 -0.00026 0.00009 -0.01851 -0.02008 0.95007 D38 -1.11441 -0.00224 -0.00705 -0.03095 -0.03912 -1.15352 D39 3.10500 0.00144 0.00726 -0.02631 -0.02029 3.08471 D40 3.04730 -0.00078 -0.00607 -0.01764 -0.02403 3.02328 D41 0.96274 -0.00276 -0.01320 -0.03008 -0.04306 0.91968 D42 -1.10103 0.00092 0.00111 -0.02543 -0.02423 -1.12527 D43 -1.07162 0.00052 -0.00259 -0.03307 -0.03535 -1.10697 D44 3.12701 -0.00146 -0.00972 -0.04550 -0.05439 3.07262 D45 1.06323 0.00222 0.00459 -0.04086 -0.03556 1.02767 D46 -1.24472 -0.00156 0.00014 0.02827 0.02833 -1.21640 D47 0.87848 -0.00019 0.00372 0.04409 0.04706 0.92554 D48 3.04821 -0.00309 -0.01029 0.02270 0.01404 3.06224 D49 2.95167 -0.00055 0.00113 0.01927 0.02015 2.97182 D50 -1.20831 0.00082 0.00471 0.03509 0.03888 -1.16944 D51 0.96141 -0.00208 -0.00930 0.01370 0.00586 0.96727 D52 0.84752 -0.00216 -0.00398 0.02241 0.01812 0.86564 D53 2.97072 -0.00079 -0.00040 0.03823 0.03685 3.00758 D54 -1.14274 -0.00369 -0.01441 0.01684 0.00384 -1.13890 D55 2.80316 0.00167 0.00410 0.05904 0.06316 2.86631 D56 -1.40239 -0.00077 -0.00861 0.03842 0.02966 -1.37272 D57 0.72350 0.00388 0.00983 0.03691 0.04682 0.77033 D58 0.78786 0.00057 0.00267 0.04396 0.04797 0.83583 D59 2.86550 -0.00186 -0.01005 0.02333 0.01447 2.87997 D60 -1.29179 0.00279 0.00840 0.02182 0.03163 -1.26016 D61 -1.31173 0.00088 0.00521 0.04897 0.05463 -1.25710 D62 0.76591 -0.00155 -0.00751 0.02834 0.02114 0.78705 D63 2.89180 0.00310 0.01093 0.02683 0.03830 2.93010 D64 0.31636 -0.00096 -0.00741 -0.04220 -0.04982 0.26654 D65 -1.76054 -0.00380 -0.01876 -0.07412 -0.09344 -1.85398 D66 2.38561 -0.00133 -0.00572 -0.05774 -0.06232 2.32329 D67 2.46722 0.00036 -0.00589 -0.05092 -0.05665 2.41057 D68 0.39031 -0.00248 -0.01725 -0.08285 -0.10027 0.29004 D69 -1.74672 -0.00001 -0.00421 -0.06647 -0.06915 -1.81587 D70 -1.80603 -0.00060 -0.00758 -0.02901 -0.04001 -1.84604 D71 2.40025 -0.00344 -0.01894 -0.06093 -0.08362 2.31663 D72 0.26322 -0.00097 -0.00590 -0.04455 -0.05251 0.21071 D73 -2.75458 -0.00221 -0.01241 0.03289 0.02627 -2.72832 D74 0.40997 -0.00008 0.00686 0.05625 0.06594 0.47590 D75 1.36436 0.00014 -0.00447 0.04912 0.04812 1.41247 D76 -1.75428 0.00227 0.01479 0.07249 0.08779 -1.66649 D77 -0.69103 0.00179 0.00102 0.03273 0.04006 -0.65097 D78 2.47352 0.00392 0.02029 0.05610 0.07973 2.55325 D79 2.30433 0.00024 0.01026 0.05402 0.05510 2.35943 D80 -0.80404 -0.00204 -0.01530 -0.01274 -0.03054 -0.83458 D81 0.26906 0.00051 0.01197 0.05535 0.05729 0.32635 D82 -2.83931 -0.00177 -0.01360 -0.01141 -0.02835 -2.86767 D83 -1.85939 0.00064 0.01327 0.05773 0.06510 -1.79429 D84 1.31543 -0.00164 -0.01230 -0.00903 -0.02054 1.29488 D85 0.42105 -0.00103 -0.00786 -0.03912 -0.04714 0.37391 D86 2.58686 -0.00204 -0.01113 -0.05483 -0.06641 2.52045 D87 -1.60075 -0.00268 -0.01440 -0.05902 -0.07374 -1.67450 D88 -1.61429 -0.00293 -0.02108 -0.07469 -0.09528 -1.70958 D89 0.55151 -0.00394 -0.02435 -0.09039 -0.11455 0.43696 D90 2.64709 -0.00458 -0.02762 -0.09458 -0.12189 2.52520 D91 2.58567 -0.00052 -0.00941 -0.06233 -0.07122 2.51445 D92 -1.53171 -0.00152 -0.01268 -0.07804 -0.09049 -1.62220 D93 0.56387 -0.00217 -0.01595 -0.08223 -0.09783 0.46604 D94 -0.72495 -0.00457 -0.03838 -0.10703 -0.15300 -0.87795 D95 2.38234 -0.00229 -0.01339 -0.04056 -0.05855 2.32378 D96 0.88113 0.00488 0.03617 0.07467 0.12027 1.00140 D97 -2.28452 0.00256 0.01629 0.04829 0.07038 -2.21413 Item Value Threshold Converged? Maximum Force 0.045825 0.000450 NO RMS Force 0.004473 0.000300 NO Maximum Displacement 0.243611 0.001800 NO RMS Displacement 0.048460 0.001200 NO Predicted change in Energy=-1.184446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930922 0.135099 0.395667 2 6 0 0.568706 0.216032 0.029658 3 6 0 -0.509339 2.590739 -0.000018 4 6 0 -1.510334 1.552046 0.544435 5 1 0 -1.476531 -0.430298 -0.351453 6 1 0 -1.016975 -0.400914 1.333176 7 1 0 -2.436405 1.634028 -0.012984 8 1 0 -1.736355 1.771451 1.581070 9 6 0 0.669359 0.834456 -1.375130 10 1 0 0.350818 0.125878 -2.125952 11 6 0 -0.182209 2.157479 -1.442096 12 1 0 -1.094756 2.024903 -2.005554 13 1 0 -0.942687 3.581087 -0.014284 14 1 0 1.013090 -0.769360 0.024794 15 6 0 0.794363 2.582667 0.826165 16 1 0 1.564648 3.102444 0.266693 17 1 0 0.663731 3.122201 1.755158 18 6 0 1.230875 1.117415 1.089902 19 1 0 2.306099 1.026356 1.076231 20 1 0 0.877085 0.793767 2.062129 21 6 0 0.732976 3.205538 -2.118497 22 6 0 2.115458 1.304542 -1.730560 23 6 0 1.650125 2.253895 -2.704036 24 8 0 3.158290 0.882508 -1.317427 25 8 0 0.591016 4.397265 -2.136558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545767 0.000000 3 C 2.522789 2.608121 0.000000 4 C 1.538047 2.524349 1.541851 0.000000 5 H 1.084228 2.178527 3.191493 2.175648 0.000000 6 H 1.083346 2.143401 3.314376 2.163231 1.746433 7 H 2.163391 3.323135 2.151522 1.083995 2.301599 8 H 2.175213 3.184261 2.162554 1.083437 2.941063 9 C 2.487110 1.538184 2.522853 2.991776 2.693020 10 H 2.828692 2.168469 3.366750 3.553704 2.607179 11 C 2.833366 2.549343 1.540882 2.465111 3.092145 12 H 3.060075 3.190801 2.164499 2.626546 2.984931 13 H 3.470307 3.689151 1.081103 2.179771 4.060774 14 H 2.175953 1.080971 3.688993 3.467942 2.540617 15 C 3.025314 2.507250 1.543464 2.540311 3.952429 16 H 3.879386 3.062590 2.152766 3.454908 4.702248 17 H 3.648824 3.381154 2.176968 2.942414 4.651750 18 C 2.473918 1.541128 2.527242 2.828545 3.435544 19 H 3.425757 2.184142 3.395924 3.889000 4.297489 20 H 2.545551 2.135372 3.066550 2.928848 3.586533 21 C 4.303158 3.684929 2.531655 3.854567 4.606915 22 C 3.894723 2.583730 3.396857 4.287567 4.220662 23 C 4.556233 3.577071 3.476847 4.586247 4.745052 24 O 4.496106 2.994123 4.255012 5.070589 4.913057 25 O 5.185992 4.709108 3.006513 4.438319 5.546775 6 7 8 9 10 6 H 0.000000 7 H 2.822750 0.000000 8 H 2.301767 1.746414 0.000000 9 C 3.421225 3.484325 3.924861 0.000000 10 H 3.756851 3.808905 4.561383 1.080410 0.000000 11 C 3.865791 2.719883 3.421099 1.574814 2.208886 12 H 4.127681 2.433750 3.652363 2.219617 2.389660 13 H 4.204462 2.454024 2.539655 3.463318 4.250972 14 H 2.443108 4.204368 4.054277 2.156424 2.421933 15 C 3.527005 3.470151 2.762696 2.813817 3.866204 16 H 4.480589 4.271170 3.794174 2.939539 4.007253 17 H 3.926217 3.866760 2.759574 3.877178 4.913134 18 C 2.723478 3.864219 3.077899 2.543963 3.478414 19 H 3.625733 4.903774 4.141433 2.953797 3.858492 20 H 2.355015 3.998918 2.831493 3.443771 4.273530 21 C 5.289884 4.116771 4.673435 2.485693 3.103289 22 C 4.701828 4.876278 5.101114 1.561574 2.158596 23 C 5.519105 4.932112 5.482986 2.177774 2.559460 24 O 5.109375 5.793701 5.757522 2.490064 3.017963 25 O 6.135732 4.616311 5.111978 3.644107 4.278149 11 12 13 14 15 11 C 0.000000 12 H 1.080650 0.000000 13 H 2.154909 2.531795 0.000000 14 H 3.485239 4.046385 4.770008 0.000000 15 C 2.505890 3.449420 2.172681 3.453422 0.000000 16 H 2.620005 3.660141 2.568030 3.918366 1.084673 17 H 3.445104 4.294100 2.433533 4.273226 1.082216 18 C 3.080512 3.976675 3.466018 2.177569 1.551472 19 H 3.716597 4.696841 4.274400 2.449896 2.184030 20 H 3.906585 4.685072 3.923292 2.571498 2.175917 21 C 1.547097 2.178821 2.715989 4.524596 3.010443 22 C 2.467790 3.301518 4.180970 2.932158 3.148926 23 C 2.226935 2.841600 3.964705 4.122183 3.647292 24 O 3.577713 4.457240 5.079225 3.021938 3.615754 25 O 2.469169 2.913262 2.742707 5.616369 3.480207 16 17 18 19 20 16 H 0.000000 17 H 1.739992 0.000000 18 C 2.174723 2.187096 0.000000 19 H 2.348456 2.747887 1.079160 0.000000 20 H 3.004384 2.358253 1.084039 1.751621 0.000000 21 C 2.528129 3.875170 3.860309 4.174906 4.828565 22 C 2.743148 4.190660 2.961842 2.826978 4.022306 23 C 3.090724 4.648800 3.982628 4.028347 5.044393 24 O 3.158678 4.547509 3.092789 2.544901 4.078379 25 O 2.898299 4.095916 4.645092 4.962515 5.540398 21 22 23 24 25 21 C 0.000000 22 C 2.382339 0.000000 23 C 1.445560 1.437172 0.000000 24 O 3.452583 1.198453 2.465349 0.000000 25 O 1.200289 3.471843 2.457190 4.428927 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306905 0.157476 -0.870016 2 6 0 1.224833 1.123753 -0.336326 3 6 0 0.676673 -1.332044 0.349877 4 6 0 2.066413 -1.256071 -0.313564 5 1 0 2.312526 0.151461 -1.954212 6 1 0 3.272409 0.524972 -0.543842 7 1 0 2.110107 -1.982776 -1.116705 8 1 0 2.829932 -1.524036 0.406900 9 6 0 -0.122467 0.686193 -0.935768 10 1 0 -0.172205 0.940491 -1.984646 11 6 0 -0.333399 -0.858455 -0.713038 12 1 0 -0.202745 -1.421887 -1.625879 13 1 0 0.438244 -2.345023 0.642808 14 1 0 1.441467 2.139972 -0.634434 15 6 0 0.595805 -0.384266 1.565385 16 1 0 -0.446650 -0.248206 1.832389 17 1 0 1.085373 -0.820868 2.426136 18 6 0 1.229887 0.983328 1.198382 19 1 0 0.701479 1.794433 1.675330 20 1 0 2.262556 1.013969 1.526707 21 6 0 -1.777710 -1.006642 -0.178703 22 6 0 -1.347418 1.336190 -0.217774 23 6 0 -2.240960 0.287389 -0.626505 24 8 0 -1.399954 2.381782 0.365549 25 8 0 -2.263029 -1.962234 0.361670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360539 0.9250891 0.6945022 Standard basis: 3-21G (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 231 primitive gaussians, 141 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2463674534 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=51626388. SCF Done: E(RHF) = -569.932364421 A.U. after 18 cycles Convg = 0.6306D-08 -V/T = 2.0011 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 141 NOA= 47 NOB= 47 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=50916737. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.66D-15 1.28D-09 XBig12= 3.21D+01 2.39D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.66D-15 1.28D-09 XBig12= 1.32D+00 1.89D-01. 75 vectors produced by pass 2 Test12= 5.66D-15 1.28D-09 XBig12= 3.54D-02 4.04D-02. 75 vectors produced by pass 3 Test12= 5.66D-15 1.28D-09 XBig12= 3.89D-04 3.19D-03. 75 vectors produced by pass 4 Test12= 5.66D-15 1.28D-09 XBig12= 2.75D-06 2.34D-04. 75 vectors produced by pass 5 Test12= 5.66D-15 1.28D-09 XBig12= 1.71D-08 2.13D-05. 68 vectors produced by pass 6 Test12= 5.66D-15 1.28D-09 XBig12= 1.02D-10 1.13D-06. 11 vectors produced by pass 7 Test12= 5.66D-15 1.28D-09 XBig12= 4.58D-13 6.24D-08. 3 vectors produced by pass 8 Test12= 5.66D-15 1.28D-09 XBig12= 2.26D-15 5.08D-09. Inverted reduced A of dimension 532 with in-core refinement. Isotropic polarizability for W= 0.000000 94.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004656925 -0.011576682 -0.000508316 2 6 -0.000411966 0.000311928 0.001788360 3 6 -0.000363134 -0.000587977 -0.000799046 4 6 -0.004464180 0.011360409 0.001030188 5 1 0.000689189 -0.000154712 -0.000770670 6 1 -0.000887953 -0.001492947 -0.000588134 7 1 -0.001041871 0.000842567 0.001326969 8 1 0.000719535 0.000582994 0.000340131 9 6 0.000002958 -0.003124683 0.003613417 10 1 -0.000732564 -0.000817548 0.000800499 11 6 -0.004188876 0.001441938 0.004182617 12 1 0.001117626 0.001137130 -0.002066806 13 1 -0.000222138 0.000094066 -0.001035121 14 1 0.000573829 0.000024166 0.000022853 15 6 -0.000255960 -0.000485743 -0.000747775 16 1 0.000499144 0.001399287 0.002131037 17 1 -0.001333640 -0.000545488 0.000366841 18 6 -0.000669557 0.000665530 -0.000154252 19 1 0.000192373 -0.000297782 -0.001406837 20 1 0.001534287 0.000435967 0.000771661 21 6 -0.004607750 -0.008215510 -0.003920580 22 6 -0.007657812 -0.005269638 -0.004708280 23 6 0.007498549 0.008660370 -0.001972117 24 8 0.008363526 -0.002242566 0.002091651 25 8 0.000989459 0.007854926 0.000211711 ------------------------------------------------------------------- Cartesian Forces: Max 0.011576682 RMS 0.003455416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012233883 RMS 0.001684195 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -1.06D-02 DEPred=-1.18D-02 R= 8.92D-01 SS= 1.41D+00 RLast= 6.59D-01 DXNew= 8.4853D-01 1.9776D+00 Trust test= 8.92D-01 RLast= 6.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00482 0.00783 0.01089 0.01774 Eigenvalues --- 0.02065 0.02281 0.02758 0.03005 0.03208 Eigenvalues --- 0.03493 0.04414 0.04452 0.04555 0.04672 Eigenvalues --- 0.04794 0.04863 0.05001 0.05094 0.05216 Eigenvalues --- 0.05514 0.05674 0.05952 0.06267 0.07057 Eigenvalues --- 0.07763 0.08026 0.08243 0.08473 0.08551 Eigenvalues --- 0.08902 0.09729 0.09820 0.09896 0.10654 Eigenvalues --- 0.11178 0.11609 0.12360 0.14043 0.18277 Eigenvalues --- 0.18983 0.20663 0.22188 0.23561 0.24332 Eigenvalues --- 0.24616 0.25196 0.25855 0.27159 0.28353 Eigenvalues --- 0.29122 0.29652 0.29913 0.32098 0.32604 Eigenvalues --- 0.36482 0.36751 0.36825 0.37169 0.37483 Eigenvalues --- 0.37741 0.37830 0.37943 0.38091 0.38180 Eigenvalues --- 0.38408 0.38803 0.97027 0.99269 RFO step: Lambda=-4.17934472D-03 EMin= 2.25016039D-03 Quintic linear search produced a step of 0.00641. Iteration 1 RMS(Cart)= 0.04276519 RMS(Int)= 0.00107077 Iteration 2 RMS(Cart)= 0.00123006 RMS(Int)= 0.00027729 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00027729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92108 -0.00002 -0.00008 -0.00353 -0.00346 2.91762 R2 2.90649 0.01223 0.00066 0.04388 0.04487 2.95135 R3 2.04889 0.00026 0.00005 0.00048 0.00053 2.04942 R4 2.04723 0.00030 0.00005 -0.00005 0.00000 2.04723 R5 2.90675 0.00062 0.00007 -0.00080 -0.00090 2.90584 R6 2.04274 0.00021 0.00004 0.00107 0.00111 2.04384 R7 2.91231 0.00092 -0.00001 -0.00248 -0.00243 2.90988 R8 2.91368 -0.00024 -0.00005 -0.00176 -0.00172 2.91196 R9 2.91185 0.00115 -0.00001 -0.00307 -0.00313 2.90871 R10 2.04299 0.00019 0.00004 0.00088 0.00092 2.04391 R11 2.91672 0.00067 0.00007 -0.00239 -0.00241 2.91431 R12 2.04845 0.00027 0.00005 -0.00019 -0.00014 2.04832 R13 2.04740 0.00029 0.00005 0.00068 0.00073 2.04813 R14 2.04168 0.00020 0.00001 0.00151 0.00152 2.04320 R15 2.97597 0.00524 0.00015 0.01172 0.01131 2.98728 R16 2.95095 0.00371 0.00028 -0.00398 -0.00403 2.94692 R17 2.04213 -0.00001 0.00004 0.00039 0.00042 2.04255 R18 2.92359 0.00369 0.00010 0.01214 0.01243 2.93602 R19 2.04974 -0.00007 0.00007 -0.00039 -0.00032 2.04942 R20 2.04509 0.00020 0.00005 0.00122 0.00127 2.04636 R21 2.93186 0.00121 0.00005 0.00559 0.00565 2.93750 R22 2.03932 0.00023 0.00004 0.00147 0.00151 2.04083 R23 2.04854 0.00006 0.00006 0.00004 0.00009 2.04863 R24 2.73171 0.00188 -0.00057 -0.00346 -0.00374 2.72797 R25 2.26822 0.00768 -0.00015 0.00856 0.00842 2.27663 R26 2.71586 0.00470 -0.00072 0.01176 0.01117 2.72703 R27 2.26475 0.00879 -0.00014 0.01041 0.01028 2.27502 A1 1.91786 -0.00127 -0.00010 -0.00769 -0.00804 1.90982 A2 1.93087 0.00005 0.00003 -0.00670 -0.00668 1.92419 A3 1.88375 0.00032 0.00007 0.01624 0.01638 1.90013 A4 1.93638 0.00072 0.00005 -0.00473 -0.00469 1.93169 A5 1.92004 0.00074 0.00008 0.00301 0.00315 1.92319 A6 1.87374 -0.00054 -0.00013 0.00076 0.00062 1.87436 A7 1.87631 0.00047 -0.00025 -0.00702 -0.00747 1.86884 A8 1.93068 -0.00059 0.00001 0.00349 0.00358 1.93426 A9 1.85935 0.00043 0.00021 0.01915 0.01926 1.87861 A10 1.91292 -0.00014 -0.00008 -0.00687 -0.00684 1.90608 A11 1.94447 -0.00070 0.00007 -0.00183 -0.00181 1.94265 A12 1.93867 0.00052 0.00004 -0.00620 -0.00619 1.93248 A13 1.85343 0.00110 0.00010 0.01906 0.01921 1.87264 A14 1.94072 -0.00049 0.00003 -0.00107 -0.00102 1.93970 A15 1.93460 -0.00051 -0.00014 -0.01796 -0.01841 1.91619 A16 1.90744 -0.00019 -0.00009 -0.00564 -0.00567 1.90177 A17 1.89670 -0.00037 0.00010 0.00947 0.00952 1.90622 A18 1.92882 0.00048 0.00000 -0.00267 -0.00259 1.92623 A19 1.91973 -0.00090 -0.00006 -0.00444 -0.00479 1.91494 A20 1.91960 0.00092 0.00007 0.00438 0.00456 1.92416 A21 1.93660 0.00035 0.00005 -0.00664 -0.00669 1.92991 A22 1.89875 0.00002 0.00010 0.01578 0.01595 1.91469 A23 1.91439 0.00008 -0.00004 -0.00968 -0.00971 1.90468 A24 1.87389 -0.00046 -0.00013 0.00119 0.00108 1.87497 A25 1.93018 -0.00025 -0.00011 -0.00538 -0.00548 1.92471 A26 1.91901 0.00055 0.00012 0.00106 0.00086 1.91987 A27 1.97088 0.00029 -0.00010 -0.00413 -0.00354 1.96735 A28 1.94121 0.00014 0.00001 -0.00310 -0.00282 1.93839 A29 1.88839 -0.00040 0.00009 0.00032 0.00039 1.88878 A30 1.81128 -0.00034 -0.00001 0.01211 0.01139 1.82267 A31 1.88728 -0.00031 -0.00003 0.00637 0.00594 1.89321 A32 1.92111 0.00047 0.00024 0.00997 0.01019 1.93130 A33 1.92227 0.00035 -0.00012 -0.00278 -0.00237 1.91990 A34 1.95598 0.00039 -0.00001 -0.00141 -0.00125 1.95473 A35 1.84195 -0.00024 0.00015 0.00335 0.00303 1.84497 A36 1.93336 -0.00067 -0.00024 -0.01547 -0.01564 1.91772 A37 1.89783 0.00007 0.00024 0.01051 0.01079 1.90863 A38 1.93363 -0.00063 -0.00027 -0.01601 -0.01594 1.91770 A39 1.91089 0.00117 0.00011 0.00506 0.00424 1.91514 A40 1.86459 -0.00013 -0.00017 -0.00285 -0.00307 1.86152 A41 1.91819 -0.00064 -0.00008 0.00989 0.00992 1.92811 A42 1.93786 0.00012 0.00017 -0.00621 -0.00582 1.93204 A43 1.89077 0.00062 0.00004 0.01211 0.01141 1.90218 A44 1.94984 -0.00046 -0.00021 -0.01488 -0.01476 1.93508 A45 1.87775 0.00017 0.00016 0.00614 0.00635 1.88411 A46 1.93678 -0.00014 0.00018 0.00083 0.00121 1.93799 A47 1.92048 -0.00018 -0.00008 0.00069 0.00077 1.92125 A48 1.88740 -0.00001 -0.00009 -0.00472 -0.00492 1.88248 A49 1.67744 0.00268 -0.00088 0.01494 0.01332 1.69076 A50 2.22587 0.00043 0.00008 -0.00226 -0.00191 2.22397 A51 2.37831 -0.00296 0.00079 -0.01162 -0.01055 2.36776 A52 1.62401 0.00270 -0.00074 0.03186 0.02974 1.65375 A53 2.24124 0.00047 -0.00002 -0.00317 -0.00253 2.23870 A54 2.41563 -0.00298 0.00074 -0.02763 -0.02627 2.38936 A55 1.94542 -0.00012 0.00093 0.02173 0.02142 1.96684 D1 -1.15809 -0.00008 -0.00029 -0.01762 -0.01785 -1.17593 D2 3.03701 0.00013 -0.00004 -0.00699 -0.00705 3.02996 D3 0.92811 -0.00043 -0.00022 -0.01325 -0.01367 0.91444 D4 0.98599 0.00000 -0.00027 -0.03335 -0.03350 0.95249 D5 -1.10209 0.00021 -0.00002 -0.02272 -0.02271 -1.12480 D6 3.07219 -0.00035 -0.00020 -0.02898 -0.02933 3.04286 D7 3.03127 -0.00043 -0.00037 -0.02660 -0.02685 3.00442 D8 0.94318 -0.00022 -0.00013 -0.01597 -0.01606 0.92713 D9 -1.16572 -0.00078 -0.00031 -0.02223 -0.02268 -1.18839 D10 0.20603 0.00030 0.00028 0.01103 0.01134 0.21738 D11 2.29700 0.00034 0.00042 0.03049 0.03094 2.32795 D12 -1.91541 0.00058 0.00034 0.03061 0.03099 -1.88442 D13 -1.93479 0.00062 0.00028 0.02799 0.02826 -1.90653 D14 0.15618 0.00066 0.00042 0.04744 0.04786 0.20404 D15 2.22695 0.00090 0.00034 0.04756 0.04791 2.27486 D16 2.27766 0.00037 0.00036 0.02809 0.02843 2.30609 D17 -1.91455 0.00041 0.00050 0.04754 0.04803 -1.86653 D18 0.15622 0.00064 0.00042 0.04766 0.04808 0.20429 D19 -1.27340 0.00087 0.00037 0.04799 0.04830 -1.22510 D20 0.87710 0.00126 0.00040 0.04113 0.04162 0.91872 D21 2.89086 0.00136 0.00041 0.05436 0.05418 2.94505 D22 0.82596 0.00037 0.00018 0.04407 0.04434 0.87031 D23 2.97647 0.00076 0.00021 0.03721 0.03766 3.01413 D24 -1.29296 0.00086 0.00022 0.05044 0.05023 -1.24273 D25 2.97875 0.00046 0.00023 0.03008 0.03053 3.00928 D26 -1.15393 0.00084 0.00025 0.02322 0.02385 -1.13008 D27 0.85983 0.00095 0.00026 0.03645 0.03641 0.89624 D28 -1.26637 -0.00022 0.00022 0.04215 0.04239 -1.22398 D29 2.87821 -0.00017 0.00010 0.04246 0.04272 2.92093 D30 0.80924 0.00000 0.00023 0.05298 0.05326 0.86250 D31 0.77499 0.00023 0.00008 0.04407 0.04389 0.81888 D32 -1.36361 0.00028 -0.00004 0.04438 0.04421 -1.31940 D33 2.85061 0.00045 0.00009 0.05490 0.05475 2.90536 D34 2.91304 -0.00007 0.00006 0.02954 0.02953 2.94257 D35 0.77443 -0.00002 -0.00006 0.02985 0.02986 0.80429 D36 -1.29453 0.00014 0.00006 0.04037 0.04040 -1.25413 D37 0.95007 -0.00002 -0.00013 -0.01467 -0.01491 0.93516 D38 -1.15352 -0.00062 -0.00025 -0.02717 -0.02759 -1.18112 D39 3.08471 -0.00012 -0.00013 -0.03222 -0.03251 3.05220 D40 3.02328 0.00015 -0.00015 -0.01056 -0.01064 3.01264 D41 0.91968 -0.00045 -0.00028 -0.02306 -0.02332 0.89636 D42 -1.12527 0.00005 -0.00016 -0.02811 -0.02824 -1.15350 D43 -1.10697 0.00005 -0.00023 -0.02759 -0.02753 -1.13450 D44 3.07262 -0.00055 -0.00035 -0.04009 -0.04021 3.03241 D45 1.02767 -0.00005 -0.00023 -0.04515 -0.04513 0.98254 D46 -1.21640 -0.00019 0.00018 0.03241 0.03251 -1.18389 D47 0.92554 0.00038 0.00030 0.04100 0.04133 0.96687 D48 3.06224 0.00009 0.00009 0.02636 0.02686 3.08911 D49 2.97182 -0.00014 0.00013 0.02581 0.02576 2.99758 D50 -1.16944 0.00044 0.00025 0.03440 0.03458 -1.13485 D51 0.96727 0.00014 0.00004 0.01976 0.02011 0.98738 D52 0.86564 -0.00038 0.00012 0.02670 0.02657 0.89221 D53 3.00758 0.00019 0.00024 0.03529 0.03539 3.04296 D54 -1.13890 -0.00010 0.00002 0.02065 0.02092 -1.11799 D55 2.86631 0.00139 0.00040 0.08233 0.08253 2.94884 D56 -1.37272 0.00090 0.00019 0.07596 0.07601 -1.29671 D57 0.77033 0.00143 0.00030 0.06092 0.06108 0.83141 D58 0.83583 0.00056 0.00031 0.06382 0.06420 0.90003 D59 2.87997 0.00008 0.00009 0.05745 0.05769 2.93766 D60 -1.26016 0.00060 0.00020 0.04240 0.04275 -1.21741 D61 -1.25710 0.00073 0.00035 0.06643 0.06678 -1.19032 D62 0.78705 0.00025 0.00014 0.06006 0.06026 0.84731 D63 2.93010 0.00077 0.00025 0.04501 0.04533 2.97543 D64 0.26654 -0.00036 -0.00032 -0.04488 -0.04527 0.22128 D65 -1.85398 -0.00098 -0.00060 -0.06077 -0.06131 -1.91530 D66 2.32329 -0.00023 -0.00040 -0.04327 -0.04352 2.27977 D67 2.41057 -0.00019 -0.00036 -0.05310 -0.05354 2.35703 D68 0.29004 -0.00082 -0.00064 -0.06899 -0.06959 0.22046 D69 -1.81587 -0.00007 -0.00044 -0.05149 -0.05180 -1.86767 D70 -1.84604 -0.00079 -0.00026 -0.04747 -0.04809 -1.89413 D71 2.31663 -0.00141 -0.00054 -0.06336 -0.06414 2.25248 D72 0.21071 -0.00066 -0.00034 -0.04586 -0.04635 0.16436 D73 -2.72832 0.00166 0.00017 0.06022 0.06111 -2.66721 D74 0.47590 -0.00076 0.00042 0.04682 0.04744 0.52335 D75 1.41247 0.00207 0.00031 0.06957 0.07012 1.48259 D76 -1.66649 -0.00035 0.00056 0.05617 0.05645 -1.61004 D77 -0.65097 0.00227 0.00026 0.06687 0.06738 -0.58359 D78 2.55325 -0.00015 0.00051 0.05347 0.05372 2.60696 D79 2.35943 -0.00135 0.00035 0.01308 0.01285 2.37228 D80 -0.83458 0.00104 -0.00020 0.03049 0.02999 -0.80459 D81 0.32635 -0.00102 0.00037 0.00513 0.00538 0.33173 D82 -2.86767 0.00137 -0.00018 0.02254 0.02253 -2.84514 D83 -1.79429 -0.00097 0.00042 0.01342 0.01370 -1.78059 D84 1.29488 0.00142 -0.00013 0.03083 0.03084 1.32573 D85 0.37391 -0.00042 -0.00030 -0.06602 -0.06650 0.30741 D86 2.52045 -0.00066 -0.00043 -0.07593 -0.07651 2.44394 D87 -1.67450 -0.00088 -0.00047 -0.08085 -0.08137 -1.75586 D88 -1.70958 -0.00083 -0.00061 -0.08804 -0.08869 -1.79827 D89 0.43696 -0.00108 -0.00073 -0.09795 -0.09871 0.33826 D90 2.52520 -0.00130 -0.00078 -0.10287 -0.10356 2.42164 D91 2.51445 -0.00033 -0.00046 -0.08691 -0.08751 2.42694 D92 -1.62220 -0.00058 -0.00058 -0.09683 -0.09753 -1.71972 D93 0.46604 -0.00080 -0.00063 -0.10174 -0.10238 0.36366 D94 -0.87795 0.00409 -0.00098 0.04886 0.04795 -0.83000 D95 2.32378 0.00114 -0.00038 0.02825 0.02790 2.35168 D96 1.00140 -0.00426 0.00077 -0.07324 -0.07286 0.92854 D97 -2.21413 -0.00113 0.00045 -0.05530 -0.05519 -2.26932 Item Value Threshold Converged? Maximum Force 0.012234 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.229587 0.001800 NO RMS Displacement 0.042716 0.001200 NO Predicted change in Energy=-2.617220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922568 0.121271 0.400275 2 6 0 0.575044 0.223529 0.039104 3 6 0 -0.527424 2.593380 -0.012237 4 6 0 -1.520587 1.556523 0.547278 5 1 0 -1.454712 -0.439249 -0.360513 6 1 0 -1.021948 -0.422448 1.332013 7 1 0 -2.461697 1.627169 0.014164 8 1 0 -1.719743 1.781372 1.588647 9 6 0 0.658623 0.820131 -1.375683 10 1 0 0.306234 0.104489 -2.105549 11 6 0 -0.174818 2.161482 -1.446930 12 1 0 -1.069889 2.050829 -2.042655 13 1 0 -0.968804 3.580399 -0.040758 14 1 0 1.038682 -0.753609 0.041235 15 6 0 0.754850 2.603445 0.844511 16 1 0 1.519515 3.184108 0.340260 17 1 0 0.562686 3.096993 1.789035 18 6 0 1.243005 1.145827 1.075596 19 1 0 2.319111 1.082382 1.010181 20 1 0 0.949390 0.807057 2.062648 21 6 0 0.768619 3.208724 -2.100478 22 6 0 2.108084 1.241944 -1.766826 23 6 0 1.688763 2.266833 -2.692171 24 8 0 3.149128 0.761015 -1.400373 25 8 0 0.650582 4.407627 -2.090245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543938 0.000000 3 C 2.537249 2.614243 0.000000 4 C 1.561789 2.535110 1.540942 0.000000 5 H 1.084508 2.172298 3.190298 2.193521 0.000000 6 H 1.083347 2.153900 3.338679 2.186499 1.747058 7 H 2.187631 3.345538 2.162331 1.083923 2.329053 8 H 2.191723 3.177106 2.154950 1.083822 2.966585 9 C 2.478427 1.537707 2.531819 2.998167 2.661352 10 H 2.790948 2.164709 3.357309 3.533152 2.538056 11 C 2.851975 2.554653 1.539224 2.480712 3.095518 12 H 3.116538 3.221576 2.170536 2.674924 3.029551 13 H 3.487437 3.695730 1.081589 2.178606 4.061517 14 H 2.177344 1.081556 3.695658 3.484630 2.545041 15 C 3.028575 2.518930 1.542189 2.522302 3.948700 16 H 3.917697 3.122138 2.159438 3.454578 4.739813 17 H 3.604103 3.364402 2.164843 2.873157 4.603853 18 C 2.489072 1.539844 2.532431 2.843453 3.442753 19 H 3.435725 2.173105 3.381009 3.896456 4.293705 20 H 2.595769 2.139012 3.110800 2.993130 3.633827 21 C 4.318130 3.677862 2.533599 3.870509 4.612850 22 C 3.890641 2.578519 3.442508 4.315239 4.183018 23 C 4.581017 3.588220 3.492873 4.615029 4.758250 24 O 4.497813 2.997815 4.336072 5.121759 4.870039 25 O 5.200994 4.695371 2.999551 4.449639 5.560255 6 7 8 9 10 6 H 0.000000 7 H 2.830288 0.000000 8 H 2.325855 1.747361 0.000000 9 C 3.420517 3.509898 3.920187 0.000000 10 H 3.722709 3.804364 4.534711 1.081215 0.000000 11 C 3.888039 2.765882 3.427244 1.580798 2.212784 12 H 4.184230 2.519350 3.698820 2.224236 2.384515 13 H 4.232033 2.459035 2.540741 3.471257 4.239226 14 H 2.453970 4.233378 4.053334 2.151455 2.425179 15 C 3.542696 3.462480 2.711670 2.849338 3.892158 16 H 4.522151 4.287243 3.744186 3.045322 4.115591 17 H 3.886694 3.802294 2.642063 3.899839 4.918194 18 C 2.766812 3.883702 3.073274 2.540934 3.475861 19 H 3.678419 4.913753 4.139512 2.918620 3.836107 20 H 2.435504 4.062558 2.880666 3.450629 4.275643 21 C 5.307874 4.172286 4.673213 2.498560 3.138487 22 C 4.708514 4.919677 5.118832 1.559441 2.157592 23 C 5.547454 4.995972 5.493540 2.210719 2.632726 24 O 5.124880 5.850855 5.803557 2.491329 3.001724 25 O 6.151327 4.673946 5.103910 3.657976 4.316921 11 12 13 14 15 11 C 0.000000 12 H 1.080872 0.000000 13 H 2.149665 2.521387 0.000000 14 H 3.490698 4.080875 4.777064 0.000000 15 C 2.512034 3.459882 2.170052 3.463470 0.000000 16 H 2.666566 3.696974 2.548323 3.978220 1.084504 17 H 3.448269 4.294369 2.434602 4.255410 1.082886 18 C 3.066742 3.986476 3.473540 2.172443 1.554459 19 H 3.663541 4.662941 4.260862 2.439102 2.188148 20 H 3.926251 4.741094 3.974318 2.555341 2.179154 21 C 1.553677 2.173517 2.720152 4.512200 3.006577 22 C 2.481839 3.290880 4.232602 2.897402 3.240988 23 C 2.243804 2.842304 3.977198 4.125189 3.673366 24 O 3.607227 4.458279 5.172508 2.970910 3.763856 25 O 2.477964 2.918352 2.739911 5.597516 3.446554 16 17 18 19 20 16 H 0.000000 17 H 1.738407 0.000000 18 C 2.184437 2.186064 0.000000 19 H 2.346360 2.783936 1.079958 0.000000 20 H 2.990324 2.338420 1.084089 1.749180 0.000000 21 C 2.553753 3.896563 3.816808 4.074500 4.809605 22 C 2.925445 4.298093 2.972702 2.789580 4.024496 23 C 3.172645 4.694510 3.956188 3.937978 5.028511 24 O 3.399533 4.724277 3.148303 2.569625 4.102864 25 O 2.856466 4.095644 4.583977 4.842921 5.504536 21 22 23 24 25 21 C 0.000000 22 C 2.402855 0.000000 23 C 1.443580 1.443084 0.000000 24 O 3.485433 1.203891 2.463513 0.000000 25 O 1.204743 3.500066 2.454207 4.473973 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303891 0.289933 -0.856818 2 6 0 1.183698 1.171753 -0.264108 3 6 0 0.726298 -1.345814 0.271527 4 6 0 2.116955 -1.182857 -0.371916 5 1 0 2.288552 0.341350 -1.939998 6 1 0 3.262390 0.673053 -0.527969 7 1 0 2.216216 -1.867859 -1.206068 8 1 0 2.877396 -1.444022 0.354852 9 6 0 -0.136315 0.720148 -0.910762 10 1 0 -0.160549 1.007287 -1.952871 11 6 0 -0.311367 -0.842456 -0.747833 12 1 0 -0.204079 -1.362232 -1.689431 13 1 0 0.520966 -2.383066 0.499084 14 1 0 1.353661 2.214977 -0.493369 15 6 0 0.638970 -0.488342 1.550379 16 1 0 -0.390748 -0.451302 1.888694 17 1 0 1.210145 -0.952606 2.344646 18 6 0 1.167300 0.944193 1.258740 19 1 0 0.560975 1.689048 1.752575 20 1 0 2.183119 1.047577 1.622982 21 6 0 -1.747006 -1.049121 -0.190928 22 6 0 -1.389549 1.326931 -0.208569 23 6 0 -2.268084 0.241714 -0.573219 24 8 0 -1.486278 2.382147 0.362847 25 8 0 -2.192071 -2.035735 0.338143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191277 0.9236419 0.6875227 Standard basis: 3-21G (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 231 primitive gaussians, 141 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.4509744447 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=51626388. SCF Done: E(RHF) = -569.935076688 A.U. after 17 cycles Convg = 0.5856D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 141 NOA= 47 NOB= 47 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=50916737. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.66D-15 1.28D-09 XBig12= 3.29D+01 2.72D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.66D-15 1.28D-09 XBig12= 1.38D+00 2.36D-01. 75 vectors produced by pass 2 Test12= 5.66D-15 1.28D-09 XBig12= 3.76D-02 4.27D-02. 75 vectors produced by pass 3 Test12= 5.66D-15 1.28D-09 XBig12= 4.13D-04 3.58D-03. 75 vectors produced by pass 4 Test12= 5.66D-15 1.28D-09 XBig12= 2.89D-06 2.46D-04. 75 vectors produced by pass 5 Test12= 5.66D-15 1.28D-09 XBig12= 1.79D-08 2.08D-05. 66 vectors produced by pass 6 Test12= 5.66D-15 1.28D-09 XBig12= 1.07D-10 1.15D-06. 11 vectors produced by pass 7 Test12= 5.66D-15 1.28D-09 XBig12= 4.87D-13 7.38D-08. 3 vectors produced by pass 8 Test12= 5.66D-15 1.28D-09 XBig12= 2.38D-15 4.78D-09. Inverted reduced A of dimension 530 with in-core refinement. Isotropic polarizability for W= 0.000000 94.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000311300 -0.000894143 0.000076267 2 6 -0.000299350 0.000092456 0.000618224 3 6 -0.000180251 0.000079283 -0.000344417 4 6 -0.000602742 0.000844076 -0.000054474 5 1 0.000142539 0.000237730 -0.000268095 6 1 -0.000290647 -0.000250761 -0.000190101 7 1 -0.000217598 0.000060239 0.000414697 8 1 0.000411686 -0.000034378 0.000068281 9 6 0.000206644 -0.000287900 -0.000067458 10 1 -0.000448623 -0.000286909 0.000551976 11 6 -0.000260641 -0.000316816 0.000468643 12 1 0.000342369 0.000303826 -0.000537715 13 1 -0.000022154 -0.000005602 -0.000447464 14 1 0.000132229 0.000050744 0.000270136 15 6 0.000244761 0.000180364 -0.000288455 16 1 0.000035819 0.000511496 0.001031719 17 1 -0.000777138 -0.000577304 0.000143784 18 6 -0.000256443 0.000387207 -0.000047124 19 1 0.000015533 0.000080843 -0.000810460 20 1 0.000891434 0.000107694 0.000252105 21 6 -0.000421745 -0.000482175 -0.000248963 22 6 -0.000210505 -0.000726068 -0.000747815 23 6 0.001004292 0.001068281 0.000463871 24 8 0.000122109 -0.000346541 -0.000403810 25 8 0.000127125 0.000204360 0.000096646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068281 RMS 0.000428853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000805324 RMS 0.000220619 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -2.71D-03 DEPred=-2.62D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 4.96D-01 DXNew= 1.4270D+00 1.4870D+00 Trust test= 1.04D+00 RLast= 4.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00450 0.00738 0.00869 0.01848 Eigenvalues --- 0.02058 0.02246 0.02757 0.02965 0.03178 Eigenvalues --- 0.03739 0.04381 0.04428 0.04601 0.04666 Eigenvalues --- 0.04730 0.04841 0.04980 0.05057 0.05132 Eigenvalues --- 0.05521 0.05613 0.05701 0.06016 0.07131 Eigenvalues --- 0.07751 0.07823 0.08130 0.08328 0.08329 Eigenvalues --- 0.08672 0.09561 0.09739 0.09840 0.10469 Eigenvalues --- 0.11110 0.11525 0.12230 0.13969 0.18115 Eigenvalues --- 0.18905 0.20395 0.21737 0.23489 0.24208 Eigenvalues --- 0.24651 0.24760 0.25116 0.27147 0.27870 Eigenvalues --- 0.28370 0.29053 0.29487 0.31343 0.32446 Eigenvalues --- 0.36485 0.36725 0.36830 0.37141 0.37482 Eigenvalues --- 0.37678 0.37726 0.37843 0.38013 0.38045 Eigenvalues --- 0.38296 0.38617 0.93988 0.96145 RFO step: Lambda=-9.78267093D-04 EMin= 1.62700606D-03 Quintic linear search produced a step of 0.51403. Iteration 1 RMS(Cart)= 0.06411261 RMS(Int)= 0.00217240 Iteration 2 RMS(Cart)= 0.00264435 RMS(Int)= 0.00055414 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00055414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91762 0.00009 -0.00178 -0.00054 -0.00206 2.91556 R2 2.95135 0.00081 0.02306 -0.02138 0.00225 2.95360 R3 2.04942 0.00000 0.00027 -0.00015 0.00013 2.04955 R4 2.04723 -0.00001 0.00000 -0.00013 -0.00012 2.04710 R5 2.90584 0.00016 -0.00046 -0.00088 -0.00159 2.90425 R6 2.04384 0.00001 0.00057 -0.00005 0.00052 2.04437 R7 2.90988 0.00032 -0.00125 -0.00144 -0.00264 2.90724 R8 2.91196 0.00010 -0.00088 0.00018 -0.00057 2.91139 R9 2.90871 0.00023 -0.00161 -0.00069 -0.00246 2.90625 R10 2.04391 0.00002 0.00047 -0.00013 0.00035 2.04425 R11 2.91431 0.00016 -0.00124 -0.00288 -0.00414 2.91017 R12 2.04832 -0.00001 -0.00007 -0.00018 -0.00025 2.04807 R13 2.04813 -0.00002 0.00037 -0.00013 0.00024 2.04837 R14 2.04320 -0.00004 0.00078 -0.00093 -0.00015 2.04306 R15 2.98728 0.00035 0.00581 -0.00434 0.00018 2.98746 R16 2.94692 0.00041 -0.00207 -0.00048 -0.00300 2.94392 R17 2.04255 -0.00002 0.00022 0.00004 0.00025 2.04281 R18 2.93602 0.00025 0.00639 -0.00049 0.00597 2.94200 R19 2.04942 -0.00018 -0.00016 -0.00153 -0.00170 2.04772 R20 2.04636 0.00000 0.00065 -0.00003 0.00062 2.04698 R21 2.93750 0.00003 0.00290 0.00451 0.00747 2.94498 R22 2.04083 0.00006 0.00078 0.00044 0.00122 2.04205 R23 2.04863 -0.00005 0.00005 -0.00041 -0.00036 2.04827 R24 2.72797 0.00013 -0.00192 -0.00750 -0.00879 2.71918 R25 2.27663 0.00019 0.00433 -0.00432 0.00000 2.27664 R26 2.72703 0.00014 0.00574 -0.01196 -0.00570 2.72134 R27 2.27502 0.00012 0.00528 -0.00414 0.00114 2.27617 A1 1.90982 -0.00006 -0.00413 0.00747 0.00253 1.91235 A2 1.92419 -0.00004 -0.00343 -0.00501 -0.00827 1.91592 A3 1.90013 0.00010 0.00842 -0.00167 0.00699 1.90712 A4 1.93169 0.00000 -0.00241 -0.00169 -0.00381 1.92788 A5 1.92319 0.00003 0.00162 0.00125 0.00294 1.92614 A6 1.87436 -0.00002 0.00032 -0.00057 -0.00033 1.87403 A7 1.86884 -0.00002 -0.00384 0.00054 -0.00343 1.86540 A8 1.93426 -0.00003 0.00184 -0.00207 -0.00003 1.93423 A9 1.87861 0.00010 0.00990 0.00964 0.01920 1.89781 A10 1.90608 -0.00005 -0.00352 0.00059 -0.00273 1.90335 A11 1.94265 -0.00006 -0.00093 -0.00210 -0.00351 1.93914 A12 1.93248 0.00005 -0.00318 -0.00631 -0.00916 1.92333 A13 1.87264 0.00007 0.00988 0.00278 0.01274 1.88538 A14 1.93970 -0.00002 -0.00052 -0.00013 -0.00057 1.93914 A15 1.91619 -0.00008 -0.00946 -0.00530 -0.01536 1.90083 A16 1.90177 0.00002 -0.00291 -0.00291 -0.00560 1.89617 A17 1.90622 0.00001 0.00490 0.00840 0.01294 1.91916 A18 1.92623 0.00000 -0.00133 -0.00247 -0.00340 1.92283 A19 1.91494 -0.00006 -0.00246 0.00313 -0.00017 1.91477 A20 1.92416 0.00006 0.00235 0.00131 0.00400 1.92816 A21 1.92991 -0.00004 -0.00344 -0.00112 -0.00458 1.92533 A22 1.91469 0.00009 0.00820 0.00118 0.00961 1.92430 A23 1.90468 -0.00004 -0.00499 -0.00440 -0.00923 1.89546 A24 1.87497 -0.00002 0.00056 -0.00023 0.00027 1.87524 A25 1.92471 0.00000 -0.00282 -0.00093 -0.00356 1.92115 A26 1.91987 -0.00002 0.00044 -0.00368 -0.00436 1.91550 A27 1.96735 0.00003 -0.00182 -0.00613 -0.00660 1.96074 A28 1.93839 -0.00001 -0.00145 0.00200 0.00121 1.93960 A29 1.88878 -0.00008 0.00020 0.00357 0.00354 1.89232 A30 1.82267 0.00008 0.00586 0.00562 0.01050 1.83317 A31 1.89321 0.00008 0.00305 0.00961 0.01141 1.90463 A32 1.93130 0.00001 0.00524 -0.00482 0.00061 1.93191 A33 1.91990 -0.00001 -0.00122 0.00046 0.00028 1.92017 A34 1.95473 -0.00001 -0.00064 -0.00319 -0.00328 1.95145 A35 1.84497 -0.00006 0.00156 0.00038 0.00125 1.84622 A36 1.91772 0.00000 -0.00804 -0.00202 -0.01011 1.90762 A37 1.90863 0.00007 0.00555 0.00299 0.00910 1.91772 A38 1.91770 -0.00009 -0.00819 -0.00998 -0.01729 1.90040 A39 1.91514 0.00009 0.00218 0.00256 0.00195 1.91709 A40 1.86152 -0.00003 -0.00158 0.00277 0.00088 1.86240 A41 1.92811 -0.00005 0.00510 0.00615 0.01182 1.93993 A42 1.93204 0.00001 -0.00299 -0.00453 -0.00677 1.92527 A43 1.90218 0.00010 0.00586 0.00795 0.01114 1.91332 A44 1.93508 -0.00004 -0.00759 -0.00762 -0.01426 1.92081 A45 1.88411 0.00002 0.00327 0.00143 0.00522 1.88933 A46 1.93799 0.00001 0.00062 -0.00074 0.00068 1.93867 A47 1.92125 -0.00008 0.00040 0.00292 0.00397 1.92522 A48 1.88248 -0.00002 -0.00253 -0.00396 -0.00690 1.87558 A49 1.69076 0.00028 0.00685 -0.01518 -0.00914 1.68162 A50 2.22397 -0.00005 -0.00098 0.00063 0.00001 2.22397 A51 2.36776 -0.00023 -0.00542 0.01406 0.00901 2.37677 A52 1.65375 0.00025 0.01529 -0.00657 0.00721 1.66096 A53 2.23870 -0.00003 -0.00130 -0.00369 -0.00426 2.23444 A54 2.38936 -0.00020 -0.01350 0.00964 -0.00314 2.38622 A55 1.96684 0.00017 0.01101 0.01124 0.02098 1.98782 D1 -1.17593 -0.00008 -0.00917 0.01754 0.00856 -1.16737 D2 3.02996 0.00001 -0.00362 0.01767 0.01393 3.04390 D3 0.91444 -0.00010 -0.00703 0.02053 0.01289 0.92733 D4 0.95249 -0.00014 -0.01722 0.01710 0.00015 0.95264 D5 -1.12480 -0.00005 -0.01167 0.01722 0.00553 -1.11927 D6 3.04286 -0.00017 -0.01508 0.02008 0.00448 3.04735 D7 3.00442 -0.00014 -0.01380 0.01252 -0.00091 3.00351 D8 0.92713 -0.00005 -0.00825 0.01265 0.00446 0.93159 D9 -1.18839 -0.00016 -0.01166 0.01550 0.00342 -1.18497 D10 0.21738 -0.00001 0.00583 -0.04019 -0.03440 0.18297 D11 2.32795 0.00011 0.01591 -0.03587 -0.01995 2.30799 D12 -1.88442 0.00010 0.01593 -0.03603 -0.01998 -1.90440 D13 -1.90653 0.00008 0.01453 -0.03778 -0.02329 -1.92982 D14 0.20404 0.00020 0.02460 -0.03345 -0.00884 0.19519 D15 2.27486 0.00019 0.02463 -0.03361 -0.00887 2.26599 D16 2.30609 0.00009 0.01461 -0.03681 -0.02235 2.28374 D17 -1.86653 0.00021 0.02469 -0.03249 -0.00790 -1.87443 D18 0.20429 0.00020 0.02471 -0.03265 -0.00793 0.19636 D19 -1.22510 0.00029 0.02483 0.03132 0.05602 -1.16909 D20 0.91872 0.00026 0.02139 0.03073 0.05225 0.97097 D21 2.94505 0.00037 0.02785 0.03160 0.05847 3.00352 D22 0.87031 0.00021 0.02279 0.02948 0.05249 0.92280 D23 3.01413 0.00018 0.01936 0.02889 0.04873 3.06286 D24 -1.24273 0.00029 0.02582 0.02976 0.05495 -1.18778 D25 3.00928 0.00021 0.01569 0.02053 0.03686 3.04614 D26 -1.13008 0.00018 0.01226 0.01994 0.03310 -1.09698 D27 0.89624 0.00029 0.01872 0.02081 0.03932 0.93557 D28 -1.22398 0.00025 0.02179 0.05296 0.07488 -1.14910 D29 2.92093 0.00020 0.02196 0.05352 0.07593 2.99686 D30 0.86250 0.00023 0.02738 0.06180 0.08921 0.95171 D31 0.81888 0.00026 0.02256 0.05823 0.08033 0.89921 D32 -1.31940 0.00021 0.02273 0.05879 0.08138 -1.23802 D33 2.90536 0.00024 0.02814 0.06706 0.09466 3.00003 D34 2.94257 0.00019 0.01518 0.05317 0.06828 3.01085 D35 0.80429 0.00014 0.01535 0.05373 0.06933 0.87362 D36 -1.25413 0.00017 0.02076 0.06201 0.08261 -1.17152 D37 0.93516 -0.00005 -0.00766 0.01954 0.01167 0.94683 D38 -1.18112 -0.00015 -0.01418 0.01518 0.00062 -1.18049 D39 3.05220 -0.00015 -0.01671 0.01734 0.00020 3.05240 D40 3.01264 0.00000 -0.00547 0.01763 0.01240 3.02504 D41 0.89636 -0.00010 -0.01199 0.01327 0.00135 0.89771 D42 -1.15350 -0.00010 -0.01451 0.01543 0.00092 -1.15258 D43 -1.13450 -0.00006 -0.01415 0.01079 -0.00261 -1.13711 D44 3.03241 -0.00016 -0.02067 0.00643 -0.01366 3.01875 D45 0.98254 -0.00016 -0.02320 0.00859 -0.01408 0.96846 D46 -1.18389 0.00014 0.01671 0.03213 0.04878 -1.13511 D47 0.96687 0.00018 0.02125 0.03147 0.05278 1.01965 D48 3.08911 0.00018 0.01381 0.02606 0.04069 3.12980 D49 2.99758 0.00011 0.01324 0.03231 0.04523 3.04281 D50 -1.13485 0.00016 0.01778 0.03165 0.04923 -1.08562 D51 0.98738 0.00015 0.01034 0.02624 0.03714 1.02452 D52 0.89221 0.00009 0.01366 0.03201 0.04499 0.93720 D53 3.04296 0.00013 0.01819 0.03134 0.04899 3.09195 D54 -1.11799 0.00013 0.01075 0.02594 0.03690 -1.08108 D55 2.94884 0.00037 0.04242 0.06645 0.10836 3.05721 D56 -1.29671 0.00032 0.03907 0.06579 0.10468 -1.19203 D57 0.83141 0.00033 0.03140 0.05535 0.08654 0.91794 D58 0.90003 0.00033 0.03300 0.06123 0.09439 0.99442 D59 2.93766 0.00028 0.02965 0.06058 0.09071 3.02837 D60 -1.21741 0.00029 0.02198 0.05013 0.07256 -1.14484 D61 -1.19032 0.00030 0.03433 0.06107 0.09528 -1.09504 D62 0.84731 0.00025 0.03098 0.06041 0.09160 0.93891 D63 2.97543 0.00026 0.02330 0.04997 0.07345 3.04888 D64 0.22128 -0.00024 -0.02327 -0.05124 -0.07461 0.14667 D65 -1.91530 -0.00030 -0.03152 -0.04972 -0.08114 -1.99644 D66 2.27977 -0.00025 -0.02237 -0.04575 -0.06789 2.21187 D67 2.35703 -0.00026 -0.02752 -0.05360 -0.08128 2.27575 D68 0.22046 -0.00032 -0.03577 -0.05207 -0.08781 0.13265 D69 -1.86767 -0.00027 -0.02663 -0.04810 -0.07456 -1.94223 D70 -1.89413 -0.00031 -0.02472 -0.04532 -0.07059 -1.96471 D71 2.25248 -0.00037 -0.03297 -0.04380 -0.07712 2.17537 D72 0.16436 -0.00032 -0.02383 -0.03983 -0.06387 0.10049 D73 -2.66721 0.00051 0.03141 0.03205 0.06469 -2.60252 D74 0.52335 0.00016 0.02439 0.04277 0.06790 0.59125 D75 1.48259 0.00054 0.03604 0.03472 0.07101 1.55360 D76 -1.61004 0.00020 0.02902 0.04544 0.07422 -1.53582 D77 -0.58359 0.00055 0.03464 0.02786 0.06243 -0.52116 D78 2.60696 0.00020 0.02761 0.03858 0.06565 2.67261 D79 2.37228 -0.00002 0.00660 0.04529 0.05064 2.42292 D80 -0.80459 0.00020 0.01542 0.03332 0.04791 -0.75668 D81 0.33173 -0.00007 0.00277 0.03356 0.03636 0.36809 D82 -2.84514 0.00015 0.01158 0.02159 0.03363 -2.81151 D83 -1.78059 -0.00002 0.00704 0.03824 0.04500 -1.73559 D84 1.32573 0.00020 0.01585 0.02628 0.04227 1.36799 D85 0.30741 -0.00037 -0.03418 -0.07984 -0.11425 0.19316 D86 2.44394 -0.00034 -0.03933 -0.08452 -0.12420 2.31973 D87 -1.75586 -0.00041 -0.04183 -0.08805 -0.12982 -1.88568 D88 -1.79827 -0.00048 -0.04559 -0.08913 -0.13463 -1.93290 D89 0.33826 -0.00045 -0.05074 -0.09382 -0.14459 0.19367 D90 2.42164 -0.00052 -0.05323 -0.09734 -0.15020 2.27144 D91 2.42694 -0.00042 -0.04498 -0.09358 -0.13885 2.28808 D92 -1.71972 -0.00039 -0.05013 -0.09827 -0.14881 -1.86853 D93 0.36366 -0.00046 -0.05263 -0.10179 -0.15442 0.20924 D94 -0.83000 0.00049 0.02465 -0.02825 -0.00346 -0.83346 D95 2.35168 0.00023 0.01434 -0.01409 0.00005 2.35173 D96 0.92854 -0.00074 -0.03745 0.00359 -0.03421 0.89433 D97 -2.26932 -0.00033 -0.02837 -0.00947 -0.03790 -2.30722 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.292963 0.001800 NO RMS Displacement 0.063984 0.001200 NO Predicted change in Energy=-8.469092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909184 0.122354 0.420606 2 6 0 0.582764 0.240772 0.045849 3 6 0 -0.548543 2.594955 -0.022934 4 6 0 -1.536553 1.549761 0.529309 5 1 0 -1.430066 -0.464690 -0.327969 6 1 0 -1.000272 -0.402205 1.364025 7 1 0 -2.473031 1.594691 -0.014378 8 1 0 -1.750144 1.789070 1.564710 9 6 0 0.640708 0.806938 -1.381753 10 1 0 0.240254 0.087784 -2.082691 11 6 0 -0.154976 2.171386 -1.448028 12 1 0 -1.029278 2.096207 -2.079311 13 1 0 -1.003085 3.575619 -0.066759 14 1 0 1.061198 -0.729404 0.060718 15 6 0 0.699136 2.627822 0.879179 16 1 0 1.440934 3.295963 0.457841 17 1 0 0.423740 3.036759 1.843692 18 6 0 1.269756 1.187193 1.045424 19 1 0 2.339584 1.173060 0.893848 20 1 0 1.078286 0.820027 2.047104 21 6 0 0.832833 3.208327 -2.058542 22 6 0 2.092724 1.164300 -1.818620 23 6 0 1.704877 2.248988 -2.682811 24 8 0 3.116711 0.605986 -1.517712 25 8 0 0.761755 4.409562 -2.000268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542846 0.000000 3 C 2.537823 2.612808 0.000000 4 C 1.562978 2.537457 1.540639 0.000000 5 H 1.084575 2.165387 3.198680 2.191866 0.000000 6 H 1.083281 2.158010 3.333269 2.189639 1.746846 7 H 2.191484 3.342844 2.168930 1.083792 2.329627 8 H 2.189550 3.185376 2.148001 1.083948 2.960425 9 C 2.473726 1.536864 2.541203 2.990721 2.648698 10 H 2.754795 2.161342 3.339267 3.480943 2.484802 11 C 2.873875 2.550138 1.537921 2.490991 3.135168 12 H 3.187492 3.249250 2.169918 2.713085 3.128262 13 H 3.488751 3.694429 1.081773 2.178070 4.071196 14 H 2.176560 1.081832 3.694540 3.487474 2.535261 15 C 3.012367 2.531005 1.539997 2.506577 3.943898 16 H 3.949208 3.200061 2.163463 3.452500 4.796108 17 H 3.506511 3.327923 2.150538 2.789536 4.518058 18 C 2.504409 1.538448 2.535625 2.876318 3.450212 19 H 3.447091 2.162101 3.347170 3.911423 4.287811 20 H 2.661256 2.141518 3.175216 3.110240 3.685552 21 C 4.324816 3.646558 2.535374 3.880954 4.648295 22 C 3.887317 2.570823 3.499650 4.339701 4.157607 23 C 4.581167 3.568986 3.503219 4.616656 4.768354 24 O 4.494309 2.999833 4.429949 5.170481 4.820272 25 O 5.199310 4.647305 2.986558 4.456394 5.599910 6 7 8 9 10 6 H 0.000000 7 H 2.838416 0.000000 8 H 2.324708 1.747531 0.000000 9 C 3.419669 3.490794 3.919490 0.000000 10 H 3.695787 3.729692 4.489943 1.081138 0.000000 11 C 3.904553 2.785912 3.430352 1.580894 2.213685 12 H 4.254347 2.569026 3.727314 2.222084 2.376023 13 H 4.227320 2.467298 2.532103 3.478054 4.216025 14 H 2.460757 4.230582 4.063046 2.148925 2.436379 15 C 3.507723 3.453758 2.678139 2.903592 3.928745 16 H 4.522953 4.293767 3.698495 3.196829 4.264780 17 H 3.752914 3.731389 2.521970 3.927171 4.913919 18 C 2.789394 3.911226 3.122773 2.536037 3.471840 19 H 3.722521 4.915680 4.189916 2.863317 3.800631 20 H 2.506162 4.178715 3.028492 3.456690 4.277111 21 C 5.301903 4.208463 4.670547 2.502324 3.176401 22 C 4.706356 4.928148 5.157993 1.557855 2.158765 23 C 5.542882 5.000356 5.494555 2.214660 2.678819 24 O 5.125466 5.872203 5.881096 2.487862 2.976868 25 O 6.129951 4.725579 5.087797 3.657337 4.353909 11 12 13 14 15 11 C 0.000000 12 H 1.081006 0.000000 13 H 2.144543 2.497942 0.000000 14 H 3.488549 4.115081 4.776059 0.000000 15 C 2.520661 3.467376 2.165797 3.474468 0.000000 16 H 2.728359 3.738784 2.515281 4.062695 1.083606 17 H 3.452420 4.287873 2.444590 4.215368 1.083217 18 C 3.035754 3.984449 3.479560 2.164829 1.558414 19 H 3.564249 4.587059 4.227114 2.438800 2.192628 20 H 3.945004 4.806013 4.048927 2.519277 2.185389 21 C 1.556837 2.169032 2.733623 4.477626 2.997510 22 C 2.490727 3.268533 4.297384 2.860432 3.370771 23 C 2.233779 2.804133 3.992085 4.100255 3.720592 24 O 3.627571 4.441326 5.281734 2.915449 3.959492 25 O 2.480886 2.926715 2.747468 5.544934 3.386699 16 17 18 19 20 16 H 0.000000 17 H 1.738520 0.000000 18 C 2.195784 2.184919 0.000000 19 H 2.346144 2.836553 1.080604 0.000000 20 H 2.964377 2.320282 1.083898 1.745137 0.000000 21 C 2.590299 3.927368 3.729676 3.889630 4.756107 22 C 3.186078 4.438934 2.980024 2.723692 4.011412 23 C 3.321072 4.769814 3.900830 3.788531 4.980627 24 O 3.734571 4.945684 3.212275 2.596368 4.112044 25 O 2.782748 4.095713 4.462954 4.619567 5.419056 21 22 23 24 25 21 C 0.000000 22 C 2.413076 0.000000 23 C 1.438926 1.440070 0.000000 24 O 3.504394 1.204495 2.459712 0.000000 25 O 1.204746 3.512293 2.454267 4.499541 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285392 0.487343 -0.807030 2 6 0 1.100634 1.236537 -0.162491 3 6 0 0.816418 -1.340166 0.163987 4 6 0 2.186777 -1.035876 -0.470909 5 1 0 2.275647 0.640043 -1.880757 6 1 0 3.214848 0.896985 -0.430463 7 1 0 2.326287 -1.631356 -1.365641 8 1 0 2.963250 -1.317358 0.231089 9 6 0 -0.172653 0.756532 -0.876834 10 1 0 -0.168280 1.088190 -1.905836 11 6 0 -0.274608 -0.818460 -0.786110 12 1 0 -0.188559 -1.283164 -1.758334 13 1 0 0.677381 -2.404437 0.298997 14 1 0 1.200962 2.304968 -0.299421 15 6 0 0.722807 -0.616184 1.519965 16 1 0 -0.266539 -0.749666 1.941369 17 1 0 1.419996 -1.074331 2.210897 18 6 0 1.056823 0.894969 1.336920 19 1 0 0.328980 1.517267 1.837615 20 1 0 2.026819 1.120333 1.764884 21 6 0 -1.683514 -1.118207 -0.195453 22 6 0 -1.469524 1.285363 -0.194651 23 6 0 -2.275583 0.145248 -0.547083 24 8 0 -1.639059 2.341854 0.358425 25 8 0 -2.057017 -2.138114 0.325793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2069812 0.9252290 0.6841001 Standard basis: 3-21G (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 231 primitive gaussians, 141 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3305312882 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=51626388. SCF Done: E(RHF) = -569.935998949 A.U. after 18 cycles Convg = 0.6776D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 141 NOA= 47 NOB= 47 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=50916737. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.66D-15 1.28D-09 XBig12= 3.34D+01 2.86D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.66D-15 1.28D-09 XBig12= 1.42D+00 2.56D-01. 75 vectors produced by pass 2 Test12= 5.66D-15 1.28D-09 XBig12= 3.89D-02 4.54D-02. 75 vectors produced by pass 3 Test12= 5.66D-15 1.28D-09 XBig12= 4.26D-04 3.90D-03. 75 vectors produced by pass 4 Test12= 5.66D-15 1.28D-09 XBig12= 3.00D-06 2.65D-04. 75 vectors produced by pass 5 Test12= 5.66D-15 1.28D-09 XBig12= 1.83D-08 2.01D-05. 66 vectors produced by pass 6 Test12= 5.66D-15 1.28D-09 XBig12= 1.09D-10 1.31D-06. 12 vectors produced by pass 7 Test12= 5.66D-15 1.28D-09 XBig12= 4.95D-13 8.24D-08. 3 vectors produced by pass 8 Test12= 5.66D-15 1.28D-09 XBig12= 2.36D-15 4.44D-09. Inverted reduced A of dimension 531 with in-core refinement. Isotropic polarizability for W= 0.000000 95.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000017443 -0.000181846 -0.000051876 2 6 0.000052756 -0.000493694 0.000190891 3 6 -0.000241416 0.000632357 -0.000013356 4 6 -0.000153832 0.000046370 -0.000046975 5 1 -0.000054296 -0.000066594 0.000122489 6 1 0.000094058 0.000059012 0.000031781 7 1 0.000080094 -0.000017986 -0.000128774 8 1 -0.000182726 -0.000028452 -0.000104859 9 6 -0.000179643 -0.000209660 -0.000008895 10 1 -0.000077671 -0.000017106 0.000098594 11 6 -0.000262446 0.000095979 -0.000229377 12 1 0.000047711 -0.000005068 -0.000016798 13 1 -0.000060329 -0.000009476 0.000052985 14 1 -0.000083859 -0.000053400 -0.000050352 15 6 0.000144125 -0.000251822 0.000486019 16 1 0.000026164 -0.000223327 0.000221787 17 1 -0.000093927 -0.000110247 0.000022542 18 6 0.000195018 0.000648373 -0.000151381 19 1 0.000104216 0.000153505 -0.000164964 20 1 0.000170849 0.000188011 0.000021022 21 6 -0.000052343 -0.000189058 0.000074706 22 6 0.000145718 -0.000414683 -0.000445353 23 6 0.000403145 0.000304274 0.000139084 24 8 -0.000071918 0.000066711 -0.000053556 25 8 0.000067995 0.000077825 0.000004615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648373 RMS 0.000197890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000557797 RMS 0.000115923 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -9.22D-04 DEPred=-8.47D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 6.68D-01 DXNew= 2.4000D+00 2.0046D+00 Trust test= 1.09D+00 RLast= 6.68D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00088 0.00439 0.00726 0.00774 0.01881 Eigenvalues --- 0.02078 0.02278 0.02758 0.02967 0.03159 Eigenvalues --- 0.03674 0.04350 0.04407 0.04640 0.04655 Eigenvalues --- 0.04712 0.04853 0.05000 0.05029 0.05108 Eigenvalues --- 0.05470 0.05548 0.05718 0.05954 0.07059 Eigenvalues --- 0.07773 0.07873 0.08146 0.08329 0.08353 Eigenvalues --- 0.08707 0.09350 0.09709 0.09859 0.10411 Eigenvalues --- 0.11107 0.11534 0.12276 0.14012 0.18162 Eigenvalues --- 0.18943 0.20264 0.21732 0.23546 0.24299 Eigenvalues --- 0.24589 0.24881 0.24998 0.27427 0.27877 Eigenvalues --- 0.28734 0.29097 0.29518 0.31676 0.32523 Eigenvalues --- 0.36472 0.36787 0.36846 0.37195 0.37479 Eigenvalues --- 0.37661 0.37726 0.37836 0.37981 0.38034 Eigenvalues --- 0.38277 0.38487 0.93770 0.95942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.06490542D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44164 -0.44164 Iteration 1 RMS(Cart)= 0.06550951 RMS(Int)= 0.00195276 Iteration 2 RMS(Cart)= 0.00239810 RMS(Int)= 0.00064772 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00064772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91556 0.00014 -0.00091 -0.00142 -0.00217 2.91338 R2 2.95360 0.00028 0.00099 0.00254 0.00397 2.95757 R3 2.04955 -0.00002 0.00006 -0.00052 -0.00046 2.04909 R4 2.04710 -0.00001 -0.00006 0.00020 0.00014 2.04725 R5 2.90425 0.00018 -0.00070 0.00067 -0.00021 2.90404 R6 2.04437 0.00001 0.00023 0.00007 0.00030 2.04466 R7 2.90724 0.00056 -0.00117 0.00138 0.00025 2.90750 R8 2.91139 0.00016 -0.00025 0.00018 0.00006 2.91145 R9 2.90625 0.00028 -0.00109 0.00012 -0.00114 2.90511 R10 2.04425 0.00001 0.00015 0.00018 0.00033 2.04459 R11 2.91017 0.00040 -0.00183 0.00022 -0.00159 2.90859 R12 2.04807 -0.00001 -0.00011 0.00042 0.00031 2.04838 R13 2.04837 -0.00007 0.00011 -0.00058 -0.00048 2.04789 R14 2.04306 -0.00002 -0.00006 -0.00007 -0.00013 2.04292 R15 2.98746 0.00027 0.00008 0.00186 0.00058 2.98803 R16 2.94392 0.00028 -0.00132 0.00194 0.00030 2.94422 R17 2.04281 -0.00003 0.00011 -0.00004 0.00008 2.04288 R18 2.94200 0.00013 0.00264 -0.00088 0.00162 2.94361 R19 2.04772 -0.00021 -0.00075 -0.00109 -0.00184 2.04588 R20 2.04698 0.00000 0.00028 -0.00004 0.00024 2.04722 R21 2.94498 -0.00035 0.00330 -0.00131 0.00207 2.94705 R22 2.04205 0.00012 0.00054 0.00066 0.00120 2.04325 R23 2.04827 -0.00007 -0.00016 -0.00030 -0.00046 2.04781 R24 2.71918 0.00011 -0.00388 0.00151 -0.00165 2.71753 R25 2.27664 0.00007 0.00000 -0.00004 -0.00004 2.27660 R26 2.72134 0.00001 -0.00252 -0.00076 -0.00258 2.71876 R27 2.27617 -0.00011 0.00050 -0.00016 0.00035 2.27651 A1 1.91235 0.00003 0.00112 0.00486 0.00379 1.91614 A2 1.91592 -0.00004 -0.00365 0.00417 0.00114 1.91706 A3 1.90712 0.00002 0.00308 -0.00856 -0.00481 1.90231 A4 1.92788 0.00002 -0.00168 0.00170 0.00072 1.92860 A5 1.92614 -0.00003 0.00130 -0.00185 -0.00001 1.92613 A6 1.87403 -0.00001 -0.00015 -0.00054 -0.00103 1.87300 A7 1.86540 -0.00006 -0.00152 0.00815 0.00631 1.87171 A8 1.93423 -0.00002 -0.00001 -0.00174 -0.00131 1.93292 A9 1.89781 0.00004 0.00848 -0.00403 0.00397 1.90178 A10 1.90335 -0.00001 -0.00120 -0.00251 -0.00339 1.89996 A11 1.93914 -0.00007 -0.00155 -0.00024 -0.00225 1.93689 A12 1.92333 0.00011 -0.00404 0.00054 -0.00310 1.92023 A13 1.88538 -0.00012 0.00563 -0.00968 -0.00433 1.88104 A14 1.93914 0.00002 -0.00025 -0.00350 -0.00338 1.93576 A15 1.90083 0.00002 -0.00679 0.00944 0.00212 1.90295 A16 1.89617 0.00006 -0.00247 0.00244 0.00030 1.89647 A17 1.91916 -0.00003 0.00571 0.00323 0.00853 1.92769 A18 1.92283 0.00004 -0.00150 -0.00206 -0.00313 1.91970 A19 1.91477 0.00002 -0.00008 0.00447 0.00222 1.91699 A20 1.92816 0.00004 0.00177 -0.00279 -0.00029 1.92787 A21 1.92533 -0.00005 -0.00202 0.00286 0.00131 1.92664 A22 1.92430 0.00002 0.00424 -0.00913 -0.00421 1.92009 A23 1.89546 -0.00002 -0.00407 0.00592 0.00246 1.89791 A24 1.87524 -0.00001 0.00012 -0.00134 -0.00155 1.87370 A25 1.92115 0.00006 -0.00157 0.00264 0.00140 1.92255 A26 1.91550 -0.00003 -0.00193 0.00270 -0.00080 1.91471 A27 1.96074 -0.00002 -0.00292 -0.00884 -0.01039 1.95035 A28 1.93960 0.00001 0.00054 0.00082 0.00199 1.94159 A29 1.89232 -0.00006 0.00156 0.00103 0.00229 1.89461 A30 1.83317 0.00003 0.00464 0.00151 0.00561 1.83879 A31 1.90463 0.00006 0.00504 0.00192 0.00533 1.90996 A32 1.93191 -0.00006 0.00027 -0.00444 -0.00380 1.92811 A33 1.92017 0.00000 0.00012 0.00881 0.01014 1.93031 A34 1.95145 -0.00001 -0.00145 -0.00340 -0.00425 1.94720 A35 1.84622 -0.00011 0.00055 -0.00166 -0.00160 1.84462 A36 1.90762 0.00011 -0.00446 -0.00081 -0.00546 1.90215 A37 1.91772 0.00003 0.00402 -0.00529 -0.00043 1.91730 A38 1.90040 0.00003 -0.00764 0.00078 -0.00594 1.89446 A39 1.91709 0.00011 0.00086 0.00498 0.00282 1.91991 A40 1.86240 0.00004 0.00039 0.00098 0.00092 1.86332 A41 1.93993 -0.00021 0.00522 -0.00357 0.00246 1.94239 A42 1.92527 0.00000 -0.00299 0.00202 -0.00012 1.92514 A43 1.91332 0.00010 0.00492 0.00271 0.00463 1.91795 A44 1.92081 0.00007 -0.00630 0.00198 -0.00336 1.91746 A45 1.88933 0.00002 0.00231 -0.00200 0.00110 1.89043 A46 1.93867 -0.00003 0.00030 0.00088 0.00208 1.94075 A47 1.92522 -0.00020 0.00175 -0.00187 0.00067 1.92589 A48 1.87558 0.00003 -0.00305 -0.00186 -0.00539 1.87019 A49 1.68162 0.00017 -0.00403 -0.00159 -0.00620 1.67542 A50 2.22397 -0.00001 0.00000 0.00171 0.00199 2.22596 A51 2.37677 -0.00016 0.00398 -0.00021 0.00407 2.38084 A52 1.66096 0.00008 0.00318 0.00284 0.00518 1.66614 A53 2.23444 0.00001 -0.00188 -0.00202 -0.00349 2.23096 A54 2.38622 -0.00008 -0.00139 -0.00050 -0.00144 2.38478 A55 1.98782 0.00004 0.00927 -0.00242 0.00606 1.99389 D1 -1.16737 0.00001 0.00378 0.05158 0.05570 -1.11168 D2 3.04390 0.00007 0.00615 0.05067 0.05673 3.10063 D3 0.92733 -0.00008 0.00569 0.05371 0.05882 0.98615 D4 0.95264 0.00003 0.00007 0.05945 0.05976 1.01241 D5 -1.11927 0.00009 0.00244 0.05854 0.06080 -1.05847 D6 3.04735 -0.00007 0.00198 0.06158 0.06289 3.11023 D7 3.00351 0.00001 -0.00040 0.05618 0.05636 3.05987 D8 0.93159 0.00007 0.00197 0.05527 0.05740 0.98899 D9 -1.18497 -0.00008 0.00151 0.05832 0.05949 -1.12549 D10 0.18297 -0.00015 -0.01519 -0.08217 -0.09743 0.08555 D11 2.30799 -0.00009 -0.00881 -0.09245 -0.10141 2.20658 D12 -1.90440 -0.00011 -0.00882 -0.09407 -0.10269 -2.00708 D13 -1.92982 -0.00013 -0.01029 -0.09160 -0.10179 -2.03162 D14 0.19519 -0.00007 -0.00391 -0.10188 -0.10578 0.08942 D15 2.26599 -0.00009 -0.00392 -0.10350 -0.10705 2.15893 D16 2.28374 -0.00011 -0.00987 -0.09083 -0.10097 2.18277 D17 -1.87443 -0.00005 -0.00349 -0.10112 -0.10495 -1.97939 D18 0.19636 -0.00008 -0.00350 -0.10273 -0.10623 0.09013 D19 -1.16909 0.00008 0.02474 0.02015 0.04462 -1.12446 D20 0.97097 0.00011 0.02308 0.02470 0.04751 1.01848 D21 3.00352 0.00012 0.02583 0.02294 0.04769 3.05121 D22 0.92280 0.00002 0.02318 0.02137 0.04480 0.96760 D23 3.06286 0.00005 0.02152 0.02593 0.04769 3.11055 D24 -1.18778 0.00006 0.02427 0.02417 0.04786 -1.13991 D25 3.04614 0.00010 0.01628 0.02022 0.03726 3.08340 D26 -1.09698 0.00014 0.01462 0.02478 0.04014 -1.05684 D27 0.93557 0.00015 0.01737 0.02301 0.04032 0.97589 D28 -1.14910 0.00023 0.03307 0.02523 0.05874 -1.09036 D29 2.99686 0.00016 0.03353 0.02106 0.05529 3.05215 D30 0.95171 0.00007 0.03940 0.02335 0.06298 1.01470 D31 0.89921 0.00015 0.03548 0.03258 0.06756 0.96677 D32 -1.23802 0.00007 0.03594 0.02841 0.06411 -1.17391 D33 3.00003 -0.00002 0.04181 0.03070 0.07180 3.07183 D34 3.01085 0.00016 0.03015 0.02962 0.05976 3.07061 D35 0.87362 0.00008 0.03062 0.02545 0.05631 0.92993 D36 -1.17152 0.00000 0.03649 0.02774 0.06400 -1.10752 D37 0.94683 0.00009 0.00515 0.05669 0.06151 1.00835 D38 -1.18049 0.00002 0.00027 0.06319 0.06316 -1.11733 D39 3.05240 0.00003 0.00009 0.06652 0.06598 3.11838 D40 3.02504 0.00011 0.00548 0.05159 0.05724 3.08228 D41 0.89771 0.00004 0.00060 0.05809 0.05888 0.95659 D42 -1.15258 0.00005 0.00041 0.06142 0.06171 -1.09088 D43 -1.13711 0.00018 -0.00115 0.05305 0.05258 -1.08452 D44 3.01875 0.00011 -0.00603 0.05955 0.05423 3.07298 D45 0.96846 0.00012 -0.00622 0.06288 0.05705 1.02551 D46 -1.13511 0.00004 0.02154 0.01788 0.03978 -1.09533 D47 1.01965 0.00004 0.02331 0.01195 0.03552 1.05517 D48 3.12980 0.00014 0.01797 0.01385 0.03286 -3.12053 D49 3.04281 0.00005 0.01998 0.02634 0.04618 3.08899 D50 -1.08562 0.00004 0.02174 0.02041 0.04192 -1.04370 D51 1.02452 0.00014 0.01640 0.02231 0.03926 1.06378 D52 0.93720 -0.00002 0.01987 0.02538 0.04463 0.98182 D53 3.09195 -0.00003 0.02164 0.01945 0.04036 3.13232 D54 -1.08108 0.00007 0.01630 0.02135 0.03770 -1.04338 D55 3.05721 -0.00011 0.04786 0.02287 0.07004 3.12725 D56 -1.19203 -0.00003 0.04623 0.02152 0.06751 -1.12452 D57 0.91794 0.00006 0.03822 0.02755 0.06537 0.98331 D58 0.99442 0.00003 0.04169 0.02711 0.06902 1.06344 D59 3.02837 0.00012 0.04006 0.02576 0.06649 3.09486 D60 -1.14484 0.00020 0.03205 0.03179 0.06436 -1.08049 D61 -1.09504 -0.00005 0.04208 0.02335 0.06524 -1.02980 D62 0.93891 0.00003 0.04045 0.02200 0.06271 1.00162 D63 3.04888 0.00012 0.03244 0.02803 0.06057 3.10946 D64 0.14667 -0.00012 -0.03295 -0.04511 -0.07810 0.06856 D65 -1.99644 -0.00008 -0.03584 -0.03854 -0.07414 -2.07058 D66 2.21187 -0.00014 -0.02998 -0.03470 -0.06432 2.14756 D67 2.27575 -0.00005 -0.03590 -0.03940 -0.07555 2.20020 D68 0.13265 -0.00002 -0.03878 -0.03283 -0.07159 0.06105 D69 -1.94223 -0.00008 -0.03293 -0.02899 -0.06177 -2.00399 D70 -1.96471 -0.00010 -0.03117 -0.03691 -0.06860 -2.03331 D71 2.17537 -0.00006 -0.03406 -0.03034 -0.06464 2.11073 D72 0.10049 -0.00012 -0.02821 -0.02650 -0.05481 0.04568 D73 -2.60252 0.00021 0.02857 0.01804 0.04794 -2.55458 D74 0.59125 0.00001 0.02999 0.01256 0.04355 0.63479 D75 1.55360 0.00018 0.03136 0.01973 0.05130 1.60490 D76 -1.53582 -0.00001 0.03278 0.01426 0.04691 -1.48891 D77 -0.52116 0.00018 0.02757 0.01748 0.04485 -0.47630 D78 2.67261 -0.00002 0.02899 0.01200 0.04046 2.71307 D79 2.42292 0.00000 0.02236 0.02838 0.04938 2.47230 D80 -0.75668 0.00005 0.02116 0.02612 0.04628 -0.71040 D81 0.36809 -0.00001 0.01606 0.02255 0.03874 0.40684 D82 -2.81151 0.00004 0.01485 0.02029 0.03564 -2.77586 D83 -1.73559 0.00000 0.01987 0.02796 0.04757 -1.68802 D84 1.36799 0.00005 0.01867 0.02571 0.04447 1.41246 D85 0.19316 -0.00022 -0.05046 -0.05293 -0.10348 0.08969 D86 2.31973 -0.00008 -0.05485 -0.04803 -0.10319 2.21654 D87 -1.88568 -0.00019 -0.05733 -0.05100 -0.10815 -1.99383 D88 -1.93290 -0.00019 -0.05946 -0.04725 -0.10651 -2.03941 D89 0.19367 -0.00005 -0.06386 -0.04236 -0.10622 0.08745 D90 2.27144 -0.00016 -0.06633 -0.04533 -0.11118 2.16026 D91 2.28808 -0.00011 -0.06132 -0.04752 -0.10912 2.17896 D92 -1.86853 0.00003 -0.06572 -0.04263 -0.10883 -1.97736 D93 0.20924 -0.00008 -0.06820 -0.04559 -0.11379 0.09545 D94 -0.83346 0.00013 -0.00153 -0.01229 -0.01376 -0.84721 D95 2.35173 0.00006 0.00002 -0.00976 -0.01007 2.34166 D96 0.89433 -0.00026 -0.01511 -0.00423 -0.01944 0.87489 D97 -2.30722 -0.00003 -0.01674 0.00200 -0.01446 -2.32168 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.237192 0.001800 NO RMS Displacement 0.065435 0.001200 NO Predicted change in Energy=-2.617885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887807 0.123924 0.460805 2 6 0 0.591238 0.256070 0.046332 3 6 0 -0.564916 2.598004 -0.023107 4 6 0 -1.558387 1.537775 0.489337 5 1 0 -1.407217 -0.528824 -0.231949 6 1 0 -0.939840 -0.337721 1.439497 7 1 0 -2.454888 1.544272 -0.119928 8 1 0 -1.852481 1.795811 1.499943 9 6 0 0.614759 0.803005 -1.389606 10 1 0 0.167545 0.089338 -2.067388 11 6 0 -0.137211 2.192924 -1.443081 12 1 0 -0.994854 2.155700 -2.100138 13 1 0 -1.030063 3.573883 -0.066834 14 1 0 1.081144 -0.708539 0.061257 15 6 0 0.654654 2.637958 0.915008 16 1 0 1.368833 3.369423 0.558640 17 1 0 0.326907 2.971655 1.892178 18 6 0 1.297615 1.220663 1.014746 19 1 0 2.355319 1.254717 0.792971 20 1 0 1.194289 0.829981 2.020229 21 6 0 0.895704 3.208930 -2.015119 22 6 0 2.066585 1.100649 -1.870241 23 6 0 1.711943 2.232429 -2.684595 24 8 0 3.068922 0.480469 -1.621348 25 8 0 0.882333 4.408725 -1.907081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541696 0.000000 3 C 2.541555 2.612694 0.000000 4 C 1.565077 2.541635 1.540672 0.000000 5 H 1.084331 2.165023 3.245018 2.194068 0.000000 6 H 1.083357 2.153531 3.301252 2.191550 1.746051 7 H 2.193258 3.311494 2.166038 1.083955 2.325487 8 H 2.192170 3.233504 2.149656 1.083697 2.932855 9 C 2.478483 1.536753 2.545776 2.965279 2.683715 10 H 2.739840 2.162204 3.317980 3.407881 2.496164 11 C 2.910144 2.549587 1.537318 2.486605 3.238467 12 H 3.270780 3.275914 2.166688 2.721173 3.296489 13 H 3.492972 3.694496 1.081948 2.175819 4.123313 14 H 2.174719 1.081990 3.694572 3.492321 2.512013 15 C 2.984268 2.536141 1.539158 2.507817 3.949092 16 H 3.954145 3.249628 2.161689 3.453745 4.850548 17 H 3.410855 3.294149 2.145526 2.752873 4.446623 18 C 2.507141 1.538581 2.538352 2.921192 3.454138 19 H 3.450637 2.160265 3.316350 3.935659 4.288141 20 H 2.695449 2.142268 3.224272 3.228285 3.699525 21 C 4.339167 3.614092 2.544553 3.884279 4.738559 22 C 3.887956 2.561877 3.546656 4.347311 4.172108 23 C 4.593260 3.552455 3.521541 4.609929 4.834165 24 O 4.485330 2.995067 4.499233 5.194696 4.794259 25 O 5.205747 4.598381 2.987072 4.465680 5.694515 6 7 8 9 10 6 H 0.000000 7 H 2.875600 0.000000 8 H 2.321320 1.746467 0.000000 9 C 3.423720 3.403571 3.927140 0.000000 10 H 3.702286 3.575834 4.440541 1.081069 0.000000 11 C 3.918882 2.746473 3.429467 1.581199 2.215335 12 H 4.330034 2.535109 3.718283 2.219345 2.371096 13 H 4.192591 2.480376 2.508526 3.483235 4.192676 14 H 2.474152 4.196607 4.116764 2.146459 2.449979 15 C 3.416455 3.454922 2.708705 2.946166 3.953154 16 H 4.455199 4.290976 3.706638 3.309198 4.370135 17 H 3.572330 3.718115 2.507227 3.944111 4.900134 18 C 2.759561 3.933635 3.238721 2.534096 3.472248 19 H 3.716440 4.904622 4.300950 2.827939 3.784986 20 H 2.501056 4.290335 3.238260 3.458838 4.279179 21 C 5.280372 4.193960 4.680287 2.501733 3.203873 22 C 4.697006 4.868687 5.215407 1.558012 2.160549 23 C 5.535861 4.941008 5.514174 2.219022 2.712739 24 O 5.109635 5.822234 5.974344 2.486091 2.961406 25 O 6.086761 4.747216 5.090614 3.652478 4.381065 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 2.144362 2.479275 0.000000 14 H 3.487966 4.145511 4.776268 0.000000 15 C 2.526992 3.470526 2.162923 3.479918 0.000000 16 H 2.767527 3.758888 2.487513 4.118244 1.082631 17 H 3.456267 4.283856 2.458002 4.179112 1.083343 18 C 3.007479 3.978971 3.482175 2.162827 1.559511 19 H 3.477480 4.517245 4.192684 2.452203 2.195566 20 H 3.952850 4.850495 4.102751 2.493476 2.186664 21 C 1.557693 2.165809 2.763617 4.437599 2.994956 22 C 2.496446 3.246289 4.354123 2.823993 3.480586 23 C 2.227619 2.770239 4.021289 4.072702 3.773521 24 O 3.639171 4.421528 5.365388 2.862893 4.112973 25 O 2.482849 2.938916 2.782217 5.486372 3.339408 16 17 18 19 20 16 H 0.000000 17 H 1.738433 0.000000 18 C 2.197789 2.185894 0.000000 19 H 2.345218 2.875862 1.081240 0.000000 20 H 2.935213 2.314198 1.083653 1.741997 0.000000 21 C 2.621803 3.955604 3.646207 3.719516 4.693888 22 C 3.396124 4.547850 2.988122 2.683245 3.996239 23 C 3.453847 4.838556 3.857520 3.669240 4.936618 24 O 3.998588 5.105831 3.261043 2.633937 4.110656 25 O 2.719672 4.099761 4.344339 4.405421 5.322452 21 22 23 24 25 21 C 0.000000 22 C 2.415947 0.000000 23 C 1.438054 1.438704 0.000000 24 O 3.510332 1.204678 2.457895 0.000000 25 O 1.204724 3.513855 2.455411 4.504887 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.272097 0.651463 -0.730566 2 6 0 1.026287 1.278774 -0.073858 3 6 0 0.894698 -1.326290 0.076136 4 6 0 2.226330 -0.905118 -0.574281 5 1 0 2.313771 0.926850 -1.778516 6 1 0 3.160044 1.051924 -0.256389 7 1 0 2.336302 -1.386200 -1.539385 8 1 0 3.042710 -1.245871 0.051666 9 6 0 -0.200275 0.776425 -0.851548 10 1 0 -0.171515 1.141443 -1.868723 11 6 0 -0.246906 -0.803564 -0.810907 12 1 0 -0.180182 -1.228715 -1.802600 13 1 0 0.819112 -2.403798 0.138379 14 1 0 1.062316 2.358325 -0.136886 15 6 0 0.806894 -0.710448 1.483984 16 1 0 -0.131434 -0.986445 1.948156 17 1 0 1.594431 -1.134434 2.095256 18 6 0 0.962536 0.838955 1.399141 19 1 0 0.145410 1.341827 1.897645 20 1 0 1.877125 1.153079 1.888178 21 6 0 -1.630423 -1.168437 -0.195150 22 6 0 -1.532556 1.245527 -0.193997 23 6 0 -2.279903 0.066639 -0.542658 24 8 0 -1.758482 2.297189 0.348417 25 8 0 -1.949114 -2.203633 0.332263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017128 0.9247196 0.6821467 Standard basis: 3-21G (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 231 primitive gaussians, 141 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5828532328 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=51626388. SCF Done: E(RHF) = -569.936295734 A.U. after 18 cycles Convg = 0.4048D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 141 NOA= 47 NOB= 47 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=50916737. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.66D-15 1.28D-09 XBig12= 3.36D+01 2.93D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.66D-15 1.28D-09 XBig12= 1.44D+00 2.88D-01. 75 vectors produced by pass 2 Test12= 5.66D-15 1.28D-09 XBig12= 3.93D-02 4.63D-02. 75 vectors produced by pass 3 Test12= 5.66D-15 1.28D-09 XBig12= 4.30D-04 4.03D-03. 75 vectors produced by pass 4 Test12= 5.66D-15 1.28D-09 XBig12= 3.04D-06 2.75D-04. 75 vectors produced by pass 5 Test12= 5.66D-15 1.28D-09 XBig12= 1.84D-08 2.02D-05. 65 vectors produced by pass 6 Test12= 5.66D-15 1.28D-09 XBig12= 1.10D-10 1.47D-06. 13 vectors produced by pass 7 Test12= 5.66D-15 1.28D-09 XBig12= 4.95D-13 8.84D-08. 3 vectors produced by pass 8 Test12= 5.66D-15 1.28D-09 XBig12= 2.31D-15 4.62D-09. Inverted reduced A of dimension 531 with in-core refinement. Isotropic polarizability for W= 0.000000 95.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000168102 0.000219505 0.000159951 2 6 0.000233001 -0.000588409 0.000097884 3 6 -0.000250110 0.000645885 -0.000034001 4 6 0.000005095 -0.000319170 -0.000146055 5 1 -0.000038860 0.000087651 -0.000024656 6 1 0.000006694 0.000073317 0.000064128 7 1 0.000035760 -0.000068701 -0.000080319 8 1 0.000033021 -0.000082455 -0.000012640 9 6 -0.000102781 -0.000204879 -0.000136907 10 1 -0.000072460 -0.000015044 0.000037154 11 6 -0.000130279 0.000120053 -0.000206832 12 1 0.000005439 -0.000013428 0.000026098 13 1 -0.000068036 -0.000024624 0.000000397 14 1 -0.000034332 -0.000021309 -0.000041349 15 6 0.000108274 -0.000307548 0.000423110 16 1 0.000144354 -0.000230997 -0.000072087 17 1 -0.000025656 -0.000129895 0.000074662 18 6 0.000026865 0.000510562 -0.000163564 19 1 0.000085325 0.000191425 -0.000122682 20 1 -0.000027186 0.000154427 0.000026337 21 6 0.000040310 -0.000153245 0.000189305 22 6 0.000031820 -0.000069492 0.000067521 23 6 0.000221844 0.000132389 0.000004926 24 8 -0.000101264 0.000090403 -0.000080055 25 8 0.000041265 0.000003581 -0.000050325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645885 RMS 0.000173023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000454473 RMS 0.000084516 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -2.97D-04 DEPred=-2.62D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 6.62D-01 DXNew= 3.3713D+00 1.9849D+00 Trust test= 1.13D+00 RLast= 6.62D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00436 0.00720 0.00745 0.01891 Eigenvalues --- 0.02095 0.02305 0.02752 0.02970 0.03151 Eigenvalues --- 0.03643 0.04346 0.04376 0.04645 0.04654 Eigenvalues --- 0.04714 0.04866 0.04974 0.05053 0.05100 Eigenvalues --- 0.05442 0.05547 0.05718 0.05943 0.07000 Eigenvalues --- 0.07807 0.07923 0.08149 0.08342 0.08375 Eigenvalues --- 0.08806 0.09121 0.09696 0.09879 0.10358 Eigenvalues --- 0.11142 0.11548 0.12323 0.13991 0.18168 Eigenvalues --- 0.18965 0.20226 0.21684 0.23641 0.24295 Eigenvalues --- 0.24523 0.24915 0.24982 0.27578 0.27821 Eigenvalues --- 0.28876 0.29105 0.29514 0.31779 0.32538 Eigenvalues --- 0.36477 0.36840 0.36864 0.37255 0.37479 Eigenvalues --- 0.37655 0.37732 0.37891 0.37968 0.38040 Eigenvalues --- 0.38262 0.38391 0.93700 0.95881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.13888131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56169 -0.56790 0.00621 Iteration 1 RMS(Cart)= 0.03755594 RMS(Int)= 0.00072722 Iteration 2 RMS(Cart)= 0.00078536 RMS(Int)= 0.00041241 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00041241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91338 0.00016 -0.00121 0.00042 -0.00071 2.91267 R2 2.95757 -0.00016 0.00221 -0.00203 0.00041 2.95798 R3 2.04909 -0.00002 -0.00026 0.00000 -0.00026 2.04883 R4 2.04725 0.00003 0.00008 0.00007 0.00015 2.04740 R5 2.90404 0.00007 -0.00011 0.00074 0.00054 2.90458 R6 2.04466 0.00000 0.00016 -0.00016 0.00000 2.04466 R7 2.90750 0.00028 0.00016 0.00046 0.00064 2.90813 R8 2.91145 0.00015 0.00004 0.00052 0.00064 2.91209 R9 2.90511 0.00012 -0.00062 0.00054 -0.00017 2.90494 R10 2.04459 0.00001 0.00018 -0.00014 0.00005 2.04463 R11 2.90859 0.00027 -0.00086 0.00071 -0.00014 2.90845 R12 2.04838 0.00002 0.00018 0.00004 0.00021 2.04859 R13 2.04789 -0.00004 -0.00027 -0.00001 -0.00028 2.04761 R14 2.04292 0.00002 -0.00007 0.00003 -0.00005 2.04288 R15 2.98803 0.00015 0.00032 0.00107 0.00060 2.98863 R16 2.94422 0.00006 0.00019 -0.00006 -0.00003 2.94418 R17 2.04288 -0.00002 0.00004 -0.00005 -0.00001 2.04287 R18 2.94361 0.00004 0.00087 -0.00033 0.00043 2.94404 R19 2.04588 -0.00004 -0.00102 0.00008 -0.00094 2.04493 R20 2.04722 0.00004 0.00013 0.00001 0.00014 2.04736 R21 2.94705 -0.00045 0.00112 -0.00145 -0.00028 2.94677 R22 2.04325 0.00011 0.00067 0.00019 0.00086 2.04411 R23 2.04781 -0.00003 -0.00026 0.00001 -0.00025 2.04756 R24 2.71753 0.00001 -0.00087 0.00028 -0.00015 2.71738 R25 2.27660 0.00000 -0.00002 0.00000 -0.00002 2.27658 R26 2.71876 -0.00001 -0.00141 -0.00002 -0.00100 2.71776 R27 2.27651 -0.00015 0.00019 -0.00013 0.00005 2.27656 A1 1.91614 0.00006 0.00212 0.00093 0.00137 1.91751 A2 1.91706 -0.00002 0.00069 -0.00075 0.00044 1.91751 A3 1.90231 0.00003 -0.00275 0.00057 -0.00167 1.90064 A4 1.92860 -0.00006 0.00043 -0.00136 -0.00041 1.92819 A5 1.92613 -0.00006 -0.00002 -0.00027 0.00016 1.92629 A6 1.87300 0.00005 -0.00058 0.00089 0.00005 1.87305 A7 1.87171 -0.00003 0.00356 -0.00046 0.00283 1.87455 A8 1.93292 0.00005 -0.00074 0.00096 0.00055 1.93346 A9 1.90178 -0.00003 0.00211 -0.00056 0.00124 1.90303 A10 1.89996 0.00001 -0.00189 0.00031 -0.00136 1.89860 A11 1.93689 -0.00010 -0.00124 -0.00126 -0.00272 1.93417 A12 1.92023 0.00009 -0.00168 0.00097 -0.00049 1.91974 A13 1.88104 -0.00005 -0.00251 -0.00039 -0.00317 1.87787 A14 1.93576 0.00006 -0.00189 0.00024 -0.00135 1.93441 A15 1.90295 -0.00005 0.00129 -0.00074 0.00025 1.90319 A16 1.89647 0.00003 0.00020 0.00059 0.00101 1.89748 A17 1.92769 -0.00007 0.00471 -0.00111 0.00338 1.93107 A18 1.91970 0.00008 -0.00174 0.00137 -0.00014 1.91956 A19 1.91699 0.00006 0.00125 0.00122 0.00080 1.91779 A20 1.92787 -0.00001 -0.00019 -0.00035 0.00000 1.92787 A21 1.92664 -0.00011 0.00076 -0.00128 -0.00010 1.92654 A22 1.92009 0.00002 -0.00242 0.00038 -0.00153 1.91857 A23 1.89791 -0.00001 0.00144 -0.00073 0.00120 1.89912 A24 1.87370 0.00005 -0.00087 0.00073 -0.00040 1.87329 A25 1.92255 0.00004 0.00081 0.00053 0.00157 1.92412 A26 1.91471 0.00001 -0.00042 0.00051 -0.00092 1.91379 A27 1.95035 -0.00008 -0.00580 -0.00209 -0.00708 1.94328 A28 1.94159 -0.00001 0.00111 0.00010 0.00156 1.94315 A29 1.89461 0.00005 0.00127 0.00134 0.00243 1.89704 A30 1.83879 -0.00002 0.00309 -0.00046 0.00241 1.84119 A31 1.90996 0.00001 0.00292 0.00045 0.00233 1.91229 A32 1.92811 -0.00001 -0.00214 -0.00015 -0.00204 1.92606 A33 1.93031 -0.00003 0.00569 -0.00023 0.00623 1.93655 A34 1.94720 -0.00001 -0.00237 -0.00014 -0.00217 1.94503 A35 1.84462 -0.00006 -0.00091 -0.00050 -0.00164 1.84298 A36 1.90215 0.00009 -0.00301 0.00057 -0.00258 1.89957 A37 1.91730 0.00001 -0.00030 -0.00064 -0.00039 1.91690 A38 1.89446 0.00005 -0.00323 0.00100 -0.00170 1.89277 A39 1.91991 0.00010 0.00157 0.00078 0.00061 1.92052 A40 1.86332 0.00010 0.00051 0.00184 0.00207 1.86538 A41 1.94239 -0.00019 0.00131 -0.00253 -0.00070 1.94169 A42 1.92514 -0.00007 -0.00003 -0.00036 0.00011 1.92525 A43 1.91795 0.00010 0.00253 0.00114 0.00193 1.91989 A44 1.91746 0.00006 -0.00180 0.00058 -0.00067 1.91679 A45 1.89043 0.00002 0.00059 0.00001 0.00110 1.89153 A46 1.94075 -0.00008 0.00116 -0.00135 0.00034 1.94108 A47 1.92589 -0.00018 0.00035 -0.00117 -0.00035 1.92554 A48 1.87019 0.00007 -0.00298 0.00081 -0.00245 1.86774 A49 1.67542 0.00010 -0.00343 0.00085 -0.00292 1.67250 A50 2.22596 0.00002 0.00112 0.00019 0.00147 2.22743 A51 2.38084 -0.00012 0.00223 -0.00108 0.00134 2.38217 A52 1.66614 0.00008 0.00287 0.00086 0.00332 1.66946 A53 2.23096 0.00002 -0.00193 -0.00015 -0.00189 2.22907 A54 2.38478 -0.00010 -0.00079 -0.00073 -0.00131 2.38347 A55 1.99389 -0.00004 0.00328 -0.00135 0.00149 1.99538 D1 -1.11168 0.00007 0.03123 0.00215 0.03362 -1.07806 D2 3.10063 0.00004 0.03178 0.00152 0.03325 3.13388 D3 0.98615 -0.00008 0.03296 0.00007 0.03270 1.01885 D4 1.01241 0.00002 0.03357 0.00058 0.03428 1.04669 D5 -1.05847 -0.00001 0.03412 -0.00006 0.03391 -1.02456 D6 3.11023 -0.00014 0.03530 -0.00151 0.03336 -3.13959 D7 3.05987 0.00008 0.03167 0.00156 0.03362 3.09349 D8 0.98899 0.00006 0.03221 0.00092 0.03325 1.02225 D9 -1.12549 -0.00007 0.03339 -0.00053 0.03270 -1.09279 D10 0.08555 -0.00009 -0.05451 -0.00229 -0.05681 0.02874 D11 2.20658 -0.00003 -0.05684 -0.00123 -0.05819 2.14839 D12 -2.00708 -0.00005 -0.05755 -0.00135 -0.05875 -2.06584 D13 -2.03162 -0.00006 -0.05703 -0.00108 -0.05800 -2.08962 D14 0.08942 0.00000 -0.05936 -0.00002 -0.05938 0.03004 D15 2.15893 -0.00002 -0.06008 -0.00014 -0.05994 2.09899 D16 2.18277 -0.00005 -0.05657 -0.00116 -0.05790 2.12487 D17 -1.97939 0.00001 -0.05890 -0.00010 -0.05928 -2.03867 D18 0.09013 -0.00001 -0.05962 -0.00023 -0.05984 0.03029 D19 -1.12446 -0.00004 0.02472 -0.00032 0.02420 -1.10026 D20 1.01848 -0.00001 0.02636 0.00051 0.02658 1.04507 D21 3.05121 -0.00008 0.02642 -0.00098 0.02476 3.07597 D22 0.96760 0.00001 0.02484 0.00074 0.02572 0.99332 D23 3.11055 0.00004 0.02648 0.00156 0.02810 3.13865 D24 -1.13991 -0.00003 0.02654 0.00007 0.02628 -1.11364 D25 3.08340 0.00007 0.02070 0.00135 0.02251 3.10591 D26 -1.05684 0.00010 0.02234 0.00218 0.02490 -1.03194 D27 0.97589 0.00003 0.02240 0.00069 0.02307 0.99896 D28 -1.09036 0.00018 0.03253 0.00284 0.03570 -1.05466 D29 3.05215 0.00017 0.03058 0.00339 0.03445 3.08659 D30 1.01470 0.00004 0.03482 0.00210 0.03712 1.05182 D31 0.96677 0.00007 0.03745 0.00119 0.03832 1.00509 D32 -1.17391 0.00006 0.03550 0.00174 0.03707 -1.13684 D33 3.07183 -0.00007 0.03974 0.00045 0.03974 3.11157 D34 3.07061 0.00008 0.03314 0.00140 0.03454 3.10515 D35 0.92993 0.00007 0.03120 0.00196 0.03328 0.96321 D36 -1.10752 -0.00006 0.03544 0.00066 0.03596 -1.07156 D37 1.00835 0.00003 0.03448 0.00057 0.03481 1.04316 D38 -1.11733 -0.00001 0.03547 -0.00003 0.03528 -1.08205 D39 3.11838 -0.00008 0.03706 -0.00071 0.03594 -3.12886 D40 3.08228 0.00007 0.03207 0.00120 0.03333 3.11561 D41 0.95659 0.00003 0.03307 0.00059 0.03380 0.99039 D42 -1.09088 -0.00003 0.03465 -0.00009 0.03446 -1.05642 D43 -1.08452 0.00017 0.02955 0.00256 0.03247 -1.05206 D44 3.07298 0.00013 0.03054 0.00195 0.03294 3.10592 D45 1.02551 0.00007 0.03213 0.00128 0.03359 1.05910 D46 -1.09533 0.00009 0.02204 0.00282 0.02517 -1.07015 D47 1.05517 0.00008 0.01962 0.00284 0.02266 1.07783 D48 -3.12053 0.00017 0.01820 0.00330 0.02216 -3.09837 D49 3.08899 0.00003 0.02566 0.00242 0.02804 3.11703 D50 -1.04370 0.00002 0.02324 0.00244 0.02553 -1.01817 D51 1.06378 0.00011 0.02182 0.00290 0.02504 1.08882 D52 0.98182 -0.00004 0.02479 0.00104 0.02549 1.00731 D53 3.13232 -0.00005 0.02237 0.00106 0.02297 -3.12789 D54 -1.04338 0.00004 0.02095 0.00152 0.02248 -1.02090 D55 3.12725 -0.00019 0.03867 -0.00288 0.03533 -3.12061 D56 -1.12452 -0.00003 0.03727 -0.00046 0.03662 -1.08790 D57 0.98331 -0.00003 0.03618 0.00020 0.03607 1.01938 D58 1.06344 -0.00005 0.03818 -0.00130 0.03705 1.10049 D59 3.09486 0.00010 0.03678 0.00113 0.03834 3.13320 D60 -1.08049 0.00011 0.03570 0.00179 0.03779 -1.04270 D61 -1.02980 -0.00010 0.03605 -0.00220 0.03373 -0.99606 D62 1.00162 0.00006 0.03465 0.00022 0.03503 1.03665 D63 3.10946 0.00006 0.03357 0.00088 0.03447 -3.13926 D64 0.06856 -0.00007 -0.04341 -0.00259 -0.04600 0.02256 D65 -2.07058 -0.00006 -0.04114 -0.00261 -0.04357 -2.11416 D66 2.14756 -0.00013 -0.03570 -0.00292 -0.03835 2.10920 D67 2.20020 -0.00002 -0.04193 -0.00150 -0.04361 2.15659 D68 0.06105 0.00000 -0.03967 -0.00152 -0.04118 0.01987 D69 -2.00399 -0.00007 -0.03423 -0.00182 -0.03596 -2.03995 D70 -2.03331 0.00003 -0.03809 -0.00012 -0.03851 -2.07182 D71 2.11073 0.00004 -0.03583 -0.00014 -0.03608 2.07464 D72 0.04568 -0.00003 -0.03039 -0.00045 -0.03086 0.01482 D73 -2.55458 0.00008 0.02652 0.00052 0.02787 -2.52672 D74 0.63479 0.00003 0.02404 0.00097 0.02563 0.66043 D75 1.60490 0.00004 0.02838 0.00029 0.02880 1.63370 D76 -1.48891 0.00000 0.02589 0.00074 0.02656 -1.46235 D77 -0.47630 0.00003 0.02481 -0.00026 0.02444 -0.45186 D78 2.71307 -0.00001 0.02232 0.00020 0.02221 2.73528 D79 2.47230 -0.00003 0.02742 0.00098 0.02758 2.49988 D80 -0.71040 -0.00002 0.02570 0.00019 0.02527 -0.68513 D81 0.40684 0.00000 0.02153 0.00086 0.02249 0.42933 D82 -2.77586 0.00001 0.01981 0.00007 0.02018 -2.75568 D83 -1.68802 0.00000 0.02644 0.00101 0.02730 -1.66072 D84 1.41246 0.00001 0.02472 0.00022 0.02499 1.43746 D85 0.08969 -0.00012 -0.05741 -0.00259 -0.06003 0.02966 D86 2.21654 -0.00003 -0.05719 -0.00198 -0.05932 2.15722 D87 -1.99383 -0.00010 -0.05994 -0.00259 -0.06239 -2.05621 D88 -2.03941 -0.00008 -0.05899 -0.00061 -0.05947 -2.09888 D89 0.08745 0.00001 -0.05877 -0.00001 -0.05877 0.02868 D90 2.16026 -0.00006 -0.06152 -0.00061 -0.06183 2.09843 D91 2.17896 -0.00004 -0.06043 -0.00108 -0.06167 2.11729 D92 -1.97736 0.00005 -0.06021 -0.00047 -0.06097 -2.03833 D93 0.09545 -0.00002 -0.06296 -0.00108 -0.06403 0.03142 D94 -0.84721 0.00005 -0.00770 -0.00046 -0.00815 -0.85536 D95 2.34166 0.00003 -0.00566 0.00039 -0.00548 2.33618 D96 0.87489 -0.00008 -0.01071 0.00017 -0.01057 0.86433 D97 -2.32168 -0.00002 -0.00789 -0.00032 -0.00800 -2.32968 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.134607 0.001800 NO RMS Displacement 0.037535 0.001200 NO Predicted change in Energy=-6.144920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875330 0.126464 0.484161 2 6 0 0.596086 0.264553 0.046515 3 6 0 -0.574964 2.599904 -0.023123 4 6 0 -1.569556 1.529270 0.466000 5 1 0 -1.392777 -0.561373 -0.175087 6 1 0 -0.906711 -0.296933 1.480950 7 1 0 -2.440955 1.512493 -0.178660 8 1 0 -1.908564 1.795472 1.460129 9 6 0 0.598898 0.801074 -1.393841 10 1 0 0.125451 0.091720 -2.058162 11 6 0 -0.127017 2.205402 -1.439730 12 1 0 -0.973884 2.190742 -2.111485 13 1 0 -1.047022 3.572502 -0.066473 14 1 0 1.092750 -0.696597 0.061206 15 6 0 0.629040 2.641856 0.934684 16 1 0 1.326314 3.405001 0.614639 17 1 0 0.275594 2.930796 1.917223 18 6 0 1.312429 1.241539 0.995526 19 1 0 2.360024 1.305513 0.733774 20 1 0 1.260743 0.840892 2.000926 21 6 0 0.932792 3.206972 -1.988158 22 6 0 2.049298 1.065675 -1.897501 23 6 0 1.717206 2.223000 -2.684049 24 8 0 3.036716 0.411554 -1.677392 25 8 0 0.953564 4.403733 -1.851540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541321 0.000000 3 C 2.542728 2.613441 0.000000 4 C 1.565295 2.542732 1.541010 0.000000 5 H 1.084195 2.164911 3.268881 2.193863 0.000000 6 H 1.083438 2.152039 3.280847 2.191919 1.746037 7 H 2.193534 3.291151 2.165312 1.084068 2.323706 8 H 2.192185 3.258111 2.150728 1.083550 2.914565 9 C 2.480996 1.537039 2.548060 2.948131 2.703404 10 H 2.732430 2.163569 3.304989 3.363182 2.505498 11 C 2.929729 2.549254 1.537226 2.483924 3.294923 12 H 3.317882 3.291197 2.165135 2.726866 3.391054 13 H 3.493974 3.695280 1.081973 2.175170 4.149731 14 H 2.174778 1.081989 3.695308 3.493741 2.500393 15 C 2.965350 2.538011 1.539084 2.508254 3.947152 16 H 3.951338 3.273898 2.160967 3.453480 4.873320 17 H 3.352994 3.272784 2.144266 2.734026 4.399599 18 C 2.508222 1.538919 2.538711 2.944321 3.455281 19 H 3.452533 2.160417 3.295830 3.945045 4.288917 20 H 2.715473 2.143282 3.249726 3.292485 3.707095 21 C 4.344100 3.593201 2.550142 3.885785 4.784969 22 C 3.886886 2.555938 3.571261 4.347087 4.178741 23 C 4.599377 3.542373 3.532227 4.605093 4.870279 24 O 4.478581 2.991678 4.535385 5.202035 4.777438 25 O 5.205323 4.567627 2.988864 4.472099 5.741785 6 7 8 9 10 6 H 0.000000 7 H 2.895208 0.000000 8 H 2.319979 1.746181 0.000000 9 C 3.425916 3.350147 3.927001 0.000000 10 H 3.706983 3.483900 4.406626 1.081044 0.000000 11 C 3.924280 2.724836 3.427992 1.581517 2.216720 12 H 4.370198 2.519550 3.712989 2.218070 2.370079 13 H 4.169740 2.489834 2.496117 3.485939 4.178200 14 H 2.484603 4.174289 4.144307 2.145710 2.459437 15 C 3.360569 3.455411 2.726150 2.968402 3.964078 16 H 4.409219 4.289898 3.710778 3.368020 4.423094 17 H 3.465028 3.712674 2.503685 3.950112 4.887390 18 C 2.743560 3.942083 3.301135 2.532234 3.472176 19 H 3.714521 4.891297 4.357579 2.807627 3.776443 20 H 2.502575 4.347898 3.353832 3.458911 4.280928 21 C 5.262684 4.186611 4.685757 2.500608 3.218927 22 C 4.691335 4.828709 5.241274 1.557995 2.162311 23 C 5.530120 4.906332 5.522970 2.221964 2.732723 24 O 5.101735 5.784734 6.017894 2.484972 2.953429 25 O 6.054947 4.762411 5.095287 3.648894 4.395670 11 12 13 14 15 11 C 0.000000 12 H 1.081043 0.000000 13 H 2.145042 2.469146 0.000000 14 H 3.487440 4.162727 4.777043 0.000000 15 C 2.529813 3.471601 2.162777 3.481847 0.000000 16 H 2.787767 3.767903 2.474812 4.145352 1.082132 17 H 3.457951 4.282448 2.469038 4.155782 1.083418 18 C 2.988563 3.972623 3.482562 2.162773 1.559361 19 H 3.423346 4.471474 4.169844 2.463083 2.196015 20 H 3.952958 4.871096 4.130571 2.480849 2.186182 21 C 1.557919 2.164104 2.783191 4.411727 2.992428 22 C 2.498976 3.232831 4.384523 2.803055 3.538750 23 C 2.224814 2.751515 4.039036 4.055912 3.801943 24 O 3.644665 4.408953 5.409581 2.833677 4.194530 25 O 2.483929 2.946177 2.807090 5.448976 3.312487 16 17 18 19 20 16 H 0.000000 17 H 1.739428 0.000000 18 C 2.196778 2.185896 0.000000 19 H 2.343203 2.896023 1.081694 0.000000 20 H 2.915604 2.311974 1.083522 1.740679 0.000000 21 C 2.639816 3.969910 3.592968 3.614064 4.649589 22 C 3.507991 4.601828 2.990570 2.660392 3.983727 23 C 3.525800 4.873492 3.829671 3.596737 4.905871 24 O 4.140000 5.185714 3.287328 2.659097 4.107119 25 O 2.686717 4.102775 4.270133 4.273284 5.256395 21 22 23 24 25 21 C 0.000000 22 C 2.416600 0.000000 23 C 1.437974 1.438174 0.000000 24 O 3.512468 1.204706 2.456787 0.000000 25 O 1.204713 3.513599 2.455975 4.506367 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259803 0.740847 -0.681151 2 6 0 0.982511 1.298583 -0.023028 3 6 0 0.939548 -1.314048 0.025815 4 6 0 2.245151 -0.823528 -0.629550 5 1 0 2.326580 1.085906 -1.706799 6 1 0 3.123739 1.127461 -0.153912 7 1 0 2.335246 -1.236442 -1.627843 8 1 0 3.085295 -1.189944 -0.051642 9 6 0 -0.215815 0.786343 -0.837959 10 1 0 -0.173524 1.170928 -1.847396 11 6 0 -0.230916 -0.795047 -0.824902 12 1 0 -0.176212 -1.199054 -1.826121 13 1 0 0.901599 -2.395169 0.045861 14 1 0 0.981001 2.380373 -0.043748 15 6 0 0.857181 -0.758210 1.458658 16 1 0 -0.045696 -1.112537 1.938527 17 1 0 1.691009 -1.151797 2.027529 18 6 0 0.908356 0.800066 1.431019 19 1 0 0.045281 1.228842 1.922258 20 1 0 1.784087 1.157306 1.959692 21 6 0 -1.598270 -1.195639 -0.194837 22 6 0 -1.566494 1.220752 -0.194296 23 6 0 -2.280847 0.021699 -0.541165 24 8 0 -1.824015 2.268170 0.342281 25 8 0 -1.885942 -2.237768 0.336714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2003878 0.9247217 0.6817236 Standard basis: 3-21G (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 231 primitive gaussians, 141 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4104542353 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=51626388. SCF Done: E(RHF) = -569.936360410 A.U. after 16 cycles Convg = 0.8933D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 141 NOA= 47 NOB= 47 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=50916737. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.66D-15 1.28D-09 XBig12= 3.36D+01 2.95D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.66D-15 1.28D-09 XBig12= 1.44D+00 2.91D-01. 75 vectors produced by pass 2 Test12= 5.66D-15 1.28D-09 XBig12= 3.95D-02 4.65D-02. 75 vectors produced by pass 3 Test12= 5.66D-15 1.28D-09 XBig12= 4.31D-04 4.06D-03. 75 vectors produced by pass 4 Test12= 5.66D-15 1.28D-09 XBig12= 3.05D-06 2.77D-04. 75 vectors produced by pass 5 Test12= 5.66D-15 1.28D-09 XBig12= 1.85D-08 2.04D-05. 64 vectors produced by pass 6 Test12= 5.66D-15 1.28D-09 XBig12= 1.10D-10 1.50D-06. 12 vectors produced by pass 7 Test12= 5.66D-15 1.28D-09 XBig12= 4.95D-13 9.03D-08. 3 vectors produced by pass 8 Test12= 5.66D-15 1.28D-09 XBig12= 2.30D-15 4.92D-09. Inverted reduced A of dimension 529 with in-core refinement. Isotropic polarizability for W= 0.000000 95.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000128846 0.000194800 0.000094351 2 6 0.000181746 -0.000361616 0.000024082 3 6 -0.000151972 0.000381915 -0.000013586 4 6 0.000050329 -0.000233392 -0.000049388 5 1 -0.000034811 0.000067157 -0.000037969 6 1 -0.000001667 0.000069906 0.000054045 7 1 0.000027328 -0.000057900 -0.000054503 8 1 0.000048077 -0.000060777 0.000031316 9 6 -0.000037132 -0.000117843 -0.000092539 10 1 -0.000039505 -0.000010271 0.000020035 11 6 -0.000063563 0.000072807 -0.000116309 12 1 -0.000010719 -0.000014645 0.000021115 13 1 -0.000031114 -0.000013837 -0.000012421 14 1 -0.000020661 -0.000010692 -0.000022398 15 6 0.000060798 -0.000170431 0.000159228 16 1 0.000110548 -0.000109184 -0.000081204 17 1 -0.000016227 -0.000092248 0.000051180 18 6 -0.000036097 0.000222281 -0.000060416 19 1 0.000030007 0.000128714 -0.000082832 20 1 -0.000055771 0.000070156 0.000027989 21 6 0.000032783 -0.000078963 0.000121978 22 6 0.000006010 0.000033167 0.000107072 23 6 0.000102943 0.000057857 -0.000009758 24 8 -0.000045441 0.000047302 -0.000044735 25 8 0.000022959 -0.000014262 -0.000034332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381915 RMS 0.000102118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000260078 RMS 0.000049136 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -6.47D-05 DEPred=-6.14D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 3.77D-01 DXNew= 3.3713D+00 1.1304D+00 Trust test= 1.05D+00 RLast= 3.77D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00435 0.00716 0.00741 0.01894 Eigenvalues --- 0.02099 0.02313 0.02750 0.02972 0.03148 Eigenvalues --- 0.03637 0.04352 0.04362 0.04644 0.04652 Eigenvalues --- 0.04714 0.04870 0.04968 0.05059 0.05097 Eigenvalues --- 0.05433 0.05544 0.05717 0.05943 0.06987 Eigenvalues --- 0.07818 0.07939 0.08149 0.08349 0.08385 Eigenvalues --- 0.08878 0.09026 0.09695 0.09892 0.10341 Eigenvalues --- 0.11143 0.11555 0.12341 0.13990 0.18166 Eigenvalues --- 0.18969 0.20216 0.21673 0.23655 0.24317 Eigenvalues --- 0.24494 0.24917 0.24989 0.27607 0.27841 Eigenvalues --- 0.28917 0.29089 0.29495 0.31809 0.32528 Eigenvalues --- 0.36479 0.36856 0.36867 0.37272 0.37480 Eigenvalues --- 0.37659 0.37734 0.37922 0.37963 0.38049 Eigenvalues --- 0.38251 0.38361 0.93694 0.95874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.50296566D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16106 -1.45810 0.29046 0.00658 Iteration 1 RMS(Cart)= 0.02380683 RMS(Int)= 0.00025072 Iteration 2 RMS(Cart)= 0.00031746 RMS(Int)= 0.00006412 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006412 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91267 0.00010 -0.00016 0.00008 -0.00009 2.91258 R2 2.95798 -0.00018 -0.00072 -0.00020 -0.00096 2.95702 R3 2.04883 0.00000 -0.00016 0.00002 -0.00015 2.04868 R4 2.04740 0.00002 0.00014 0.00003 0.00017 2.04757 R5 2.90458 0.00002 0.00070 -0.00001 0.00070 2.90528 R6 2.04466 0.00000 -0.00009 -0.00002 -0.00011 2.04455 R7 2.90813 0.00009 0.00068 -0.00010 0.00058 2.90871 R8 2.91209 0.00009 0.00072 -0.00004 0.00067 2.91276 R9 2.90494 0.00004 0.00015 0.00007 0.00023 2.90517 R10 2.04463 0.00000 -0.00005 -0.00003 -0.00007 2.04456 R11 2.90845 0.00010 0.00034 -0.00015 0.00019 2.90864 R12 2.04859 0.00001 0.00016 0.00001 0.00017 2.04876 R13 2.04761 0.00000 -0.00018 0.00006 -0.00012 2.04750 R14 2.04288 0.00001 -0.00001 -0.00001 -0.00003 2.04285 R15 2.98863 0.00008 0.00052 0.00015 0.00081 2.98944 R16 2.94418 0.00002 -0.00011 0.00012 0.00004 2.94423 R17 2.04287 0.00000 -0.00003 0.00001 -0.00003 2.04285 R18 2.94404 0.00001 -0.00002 0.00018 0.00018 2.94422 R19 2.04493 0.00002 -0.00054 0.00006 -0.00048 2.04445 R20 2.04736 0.00003 0.00009 0.00005 0.00014 2.04750 R21 2.94677 -0.00026 -0.00099 0.00016 -0.00084 2.94593 R22 2.04411 0.00006 0.00063 -0.00003 0.00060 2.04470 R23 2.04756 0.00000 -0.00015 0.00003 -0.00012 2.04744 R24 2.71738 -0.00001 0.00037 -0.00028 0.00002 2.71740 R25 2.27658 -0.00002 -0.00001 -0.00001 -0.00002 2.27656 R26 2.71776 -0.00001 -0.00036 -0.00009 -0.00053 2.71723 R27 2.27656 -0.00007 -0.00005 0.00004 -0.00001 2.27656 A1 1.91751 0.00004 0.00045 0.00024 0.00091 1.91842 A2 1.91751 0.00000 0.00023 0.00041 0.00056 1.91807 A3 1.90064 0.00002 -0.00055 -0.00042 -0.00102 1.89962 A4 1.92819 -0.00005 -0.00067 -0.00001 -0.00074 1.92746 A5 1.92629 -0.00005 0.00017 -0.00048 -0.00038 1.92591 A6 1.87305 0.00004 0.00036 0.00026 0.00066 1.87371 A7 1.87455 0.00000 0.00144 0.00040 0.00187 1.87642 A8 1.93346 0.00004 0.00102 -0.00006 0.00092 1.93438 A9 1.90303 -0.00005 0.00014 -0.00050 -0.00031 1.90271 A10 1.89860 0.00001 -0.00056 0.00014 -0.00046 1.89814 A11 1.93417 -0.00006 -0.00247 -0.00022 -0.00264 1.93153 A12 1.91974 0.00006 0.00042 0.00024 0.00062 1.92036 A13 1.87787 0.00000 -0.00248 0.00007 -0.00235 1.87552 A14 1.93441 0.00004 -0.00056 0.00029 -0.00031 1.93410 A15 1.90319 -0.00005 -0.00024 -0.00035 -0.00054 1.90265 A16 1.89748 0.00001 0.00112 -0.00008 0.00100 1.89848 A17 1.93107 -0.00005 0.00130 -0.00003 0.00129 1.93236 A18 1.91956 0.00005 0.00079 0.00011 0.00086 1.92042 A19 1.91779 0.00005 0.00028 0.00005 0.00055 1.91834 A20 1.92787 -0.00003 0.00006 -0.00034 -0.00036 1.92751 A21 1.92654 -0.00007 -0.00047 -0.00014 -0.00066 1.92589 A22 1.91857 0.00001 -0.00059 -0.00012 -0.00076 1.91780 A23 1.89912 0.00000 0.00073 0.00025 0.00090 1.90001 A24 1.87329 0.00004 -0.00001 0.00032 0.00034 1.87364 A25 1.92412 0.00002 0.00143 -0.00008 0.00133 1.92545 A26 1.91379 0.00001 -0.00080 0.00004 -0.00062 1.91317 A27 1.94328 -0.00005 -0.00509 0.00000 -0.00524 1.93804 A28 1.94315 -0.00001 0.00121 0.00000 0.00114 1.94429 A29 1.89704 0.00005 0.00212 0.00012 0.00226 1.89931 A30 1.84119 -0.00003 0.00106 -0.00008 0.00104 1.84223 A31 1.91229 0.00000 0.00105 0.00010 0.00131 1.91359 A32 1.92606 0.00000 -0.00125 0.00012 -0.00117 1.92489 A33 1.93655 -0.00003 0.00422 -0.00062 0.00349 1.94004 A34 1.94503 -0.00001 -0.00123 0.00003 -0.00126 1.94377 A35 1.84298 -0.00003 -0.00144 0.00009 -0.00130 1.84168 A36 1.89957 0.00006 -0.00131 0.00028 -0.00102 1.89855 A37 1.91690 0.00001 -0.00039 0.00042 -0.00007 1.91683 A38 1.89277 0.00002 -0.00009 -0.00039 -0.00055 1.89222 A39 1.92052 0.00006 -0.00014 0.00017 0.00031 1.92084 A40 1.86538 0.00007 0.00212 0.00014 0.00232 1.86770 A41 1.94169 -0.00010 -0.00163 0.00008 -0.00161 1.94008 A42 1.92525 -0.00006 0.00021 -0.00044 -0.00033 1.92492 A43 1.91989 0.00006 0.00079 0.00002 0.00109 1.92098 A44 1.91679 0.00003 0.00032 -0.00011 0.00013 1.91693 A45 1.89153 0.00001 0.00092 0.00014 0.00097 1.89250 A46 1.94108 -0.00006 -0.00023 -0.00048 -0.00080 1.94029 A47 1.92554 -0.00009 -0.00063 0.00005 -0.00066 1.92488 A48 1.86774 0.00006 -0.00120 0.00040 -0.00075 1.86699 A49 1.67250 0.00005 -0.00149 0.00002 -0.00141 1.67109 A50 2.22743 0.00002 0.00112 -0.00010 0.00099 2.22842 A51 2.38217 -0.00007 0.00028 0.00009 0.00035 2.38252 A52 1.66946 0.00005 0.00227 0.00011 0.00247 1.67193 A53 2.22907 0.00001 -0.00113 0.00003 -0.00115 2.22792 A54 2.38347 -0.00006 -0.00107 -0.00014 -0.00126 2.38221 A55 1.99538 -0.00003 -0.00021 0.00038 0.00025 1.99563 D1 -1.07806 0.00005 0.02243 0.00050 0.02289 -1.05517 D2 3.13388 0.00002 0.02166 0.00012 0.02178 -3.12752 D3 1.01885 -0.00005 0.02041 0.00018 0.02064 1.03949 D4 1.04669 0.00001 0.02205 0.00090 0.02293 1.06961 D5 -1.02456 -0.00002 0.02128 0.00053 0.02182 -1.00273 D6 -3.13959 -0.00009 0.02003 0.00059 0.02068 -3.11891 D7 3.09349 0.00008 0.02230 0.00120 0.02344 3.11693 D8 1.02225 0.00004 0.02153 0.00083 0.02234 1.04458 D9 -1.09279 -0.00003 0.02028 0.00089 0.02119 -1.07159 D10 0.02874 -0.00003 -0.03680 -0.00013 -0.03695 -0.00822 D11 2.14839 -0.00001 -0.03731 -0.00047 -0.03779 2.11060 D12 -2.06584 -0.00002 -0.03759 -0.00038 -0.03800 -2.10384 D13 -2.08962 -0.00003 -0.03695 -0.00080 -0.03777 -2.12739 D14 0.03004 0.00000 -0.03747 -0.00114 -0.03861 -0.00857 D15 2.09899 -0.00001 -0.03774 -0.00104 -0.03882 2.06018 D16 2.12487 -0.00002 -0.03709 -0.00080 -0.03789 2.08698 D17 -2.03867 0.00001 -0.03760 -0.00115 -0.03872 -2.07738 D18 0.03029 0.00000 -0.03788 -0.00105 -0.03893 -0.00864 D19 -1.10026 -0.00005 0.01448 -0.00087 0.01363 -1.08663 D20 1.04507 -0.00004 0.01641 -0.00089 0.01554 1.06060 D21 3.07597 -0.00010 0.01420 -0.00097 0.01334 3.08931 D22 0.99332 0.00001 0.01621 -0.00063 0.01555 1.00886 D23 3.13865 0.00002 0.01814 -0.00066 0.01745 -3.12709 D24 -1.11364 -0.00004 0.01593 -0.00073 0.01526 -1.09838 D25 3.10591 0.00004 0.01483 -0.00039 0.01437 3.12029 D26 -1.03194 0.00005 0.01676 -0.00041 0.01628 -1.01566 D27 0.99896 0.00000 0.01455 -0.00048 0.01408 1.01304 D28 -1.05466 0.00008 0.02352 -0.00005 0.02342 -1.03124 D29 3.08659 0.00010 0.02307 0.00061 0.02360 3.11020 D30 1.05182 0.00002 0.02380 0.00010 0.02388 1.07570 D31 1.00509 0.00002 0.02390 0.00001 0.02395 1.02904 D32 -1.13684 0.00004 0.02346 0.00066 0.02414 -1.11270 D33 3.11157 -0.00005 0.02419 0.00016 0.02441 3.13598 D34 3.10515 0.00003 0.02190 0.00019 0.02209 3.12724 D35 0.96321 0.00005 0.02146 0.00085 0.02228 0.98549 D36 -1.07156 -0.00004 0.02219 0.00034 0.02255 -1.04900 D37 1.04316 -0.00001 0.02207 -0.00013 0.02196 1.06512 D38 -1.08205 -0.00001 0.02220 0.00033 0.02256 -1.05950 D39 -3.12886 -0.00007 0.02213 -0.00013 0.02206 -3.10681 D40 3.11561 0.00003 0.02162 -0.00003 0.02157 3.13718 D41 0.99039 0.00003 0.02175 0.00044 0.02216 1.01256 D42 -1.05642 -0.00003 0.02167 -0.00002 0.02166 -1.03476 D43 -1.05206 0.00009 0.02209 0.00006 0.02209 -1.02997 D44 3.10592 0.00009 0.02222 0.00053 0.02268 3.12859 D45 1.05910 0.00003 0.02215 0.00007 0.02218 1.08128 D46 -1.07015 0.00007 0.01709 -0.00019 0.01686 -1.05329 D47 1.07783 0.00006 0.01541 -0.00001 0.01538 1.09320 D48 -3.09837 0.00012 0.01571 0.00001 0.01561 -3.08276 D49 3.11703 0.00001 0.01855 -0.00053 0.01802 3.13506 D50 -1.01817 0.00000 0.01687 -0.00035 0.01654 -1.00163 D51 1.08882 0.00006 0.01716 -0.00033 0.01677 1.10559 D52 1.00731 -0.00003 0.01604 -0.00058 0.01551 1.02282 D53 -3.12789 -0.00004 0.01436 -0.00040 0.01403 -3.11387 D54 -1.02090 0.00002 0.01466 -0.00039 0.01426 -1.00664 D55 -3.12061 -0.00011 0.01950 0.00051 0.02008 -3.10054 D56 -1.08790 -0.00001 0.02178 0.00070 0.02249 -1.06540 D57 1.01938 -0.00003 0.02189 0.00001 0.02194 1.04132 D58 1.10049 -0.00004 0.02189 0.00065 0.02252 1.12301 D59 3.13320 0.00006 0.02417 0.00084 0.02494 -3.12504 D60 -1.04270 0.00004 0.02428 0.00016 0.02438 -1.01832 D61 -0.99606 -0.00006 0.01916 0.00071 0.01988 -0.97618 D62 1.03665 0.00004 0.02144 0.00090 0.02230 1.05895 D63 -3.13926 0.00002 0.02155 0.00021 0.02174 -3.11751 D64 0.02256 -0.00002 -0.02972 0.00062 -0.02911 -0.00654 D65 -2.11416 -0.00002 -0.02804 0.00039 -0.02768 -2.14184 D66 2.10920 -0.00007 -0.02498 -0.00001 -0.02503 2.08418 D67 2.15659 0.00000 -0.02766 0.00056 -0.02708 2.12951 D68 0.01987 0.00000 -0.02597 0.00032 -0.02565 -0.00578 D69 -2.03995 -0.00005 -0.02291 -0.00007 -0.02300 -2.06295 D70 -2.07182 0.00004 -0.02387 0.00065 -0.02317 -2.09499 D71 2.07464 0.00004 -0.02218 0.00041 -0.02174 2.05290 D72 0.01482 0.00000 -0.01913 0.00002 -0.01909 -0.00427 D73 -2.52672 0.00003 0.01769 0.00031 0.01787 -2.50884 D74 0.66043 0.00002 0.01638 0.00038 0.01666 0.67708 D75 1.63370 0.00001 0.01773 0.00032 0.01804 1.65174 D76 -1.46235 0.00000 0.01642 0.00039 0.01683 -1.44552 D77 -0.45186 0.00000 0.01464 0.00031 0.01498 -0.43689 D78 2.73528 -0.00001 0.01333 0.00038 0.01376 2.74904 D79 2.49988 -0.00003 0.01702 -0.00046 0.01669 2.51657 D80 -0.68513 -0.00002 0.01528 -0.00023 0.01514 -0.66999 D81 0.42933 0.00000 0.01437 -0.00031 0.01405 0.44338 D82 -2.75568 0.00001 0.01262 -0.00008 0.01250 -2.74318 D83 -1.66072 0.00000 0.01727 -0.00053 0.01677 -1.64395 D84 1.43746 0.00000 0.01553 -0.00030 0.01522 1.45268 D85 0.02966 -0.00004 -0.03821 0.00009 -0.03814 -0.00848 D86 2.15722 -0.00001 -0.03741 -0.00036 -0.03776 2.11946 D87 -2.05621 -0.00003 -0.03946 -0.00013 -0.03962 -2.09584 D88 -2.09888 -0.00003 -0.03653 -0.00062 -0.03719 -2.13607 D89 0.02868 0.00001 -0.03573 -0.00107 -0.03680 -0.00813 D90 2.09843 -0.00002 -0.03778 -0.00083 -0.03867 2.05976 D91 2.11729 -0.00002 -0.03828 -0.00057 -0.03884 2.07845 D92 -2.03833 0.00002 -0.03749 -0.00101 -0.03846 -2.07679 D93 0.03142 -0.00001 -0.03953 -0.00078 -0.04032 -0.00890 D94 -0.85536 0.00002 -0.00535 0.00046 -0.00491 -0.86028 D95 2.33618 0.00001 -0.00337 0.00020 -0.00315 2.33303 D96 0.86433 -0.00002 -0.00627 -0.00039 -0.00665 0.85767 D97 -2.32968 -0.00001 -0.00475 -0.00046 -0.00523 -2.33491 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.085437 0.001800 NO RMS Displacement 0.023803 0.001200 NO Predicted change in Energy=-7.692859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867440 0.129020 0.499455 2 6 0 0.598998 0.269281 0.046240 3 6 0 -0.581721 2.601335 -0.023343 4 6 0 -1.576027 1.523340 0.451092 5 1 0 -1.384082 -0.580406 -0.137024 6 1 0 -0.885692 -0.268087 1.507423 7 1 0 -2.430447 1.490875 -0.215472 8 1 0 -1.943099 1.793644 1.434016 9 6 0 0.588497 0.799833 -1.396685 10 1 0 0.099027 0.093699 -2.052750 11 6 0 -0.120805 2.213252 -1.437695 12 1 0 -0.960380 2.213050 -2.118678 13 1 0 -1.058291 3.571700 -0.066404 14 1 0 1.099570 -0.689777 0.060611 15 6 0 0.612905 2.643209 0.946299 16 1 0 1.299725 3.424403 0.648851 17 1 0 0.244958 2.902930 1.931747 18 6 0 1.321170 1.254941 0.982271 19 1 0 2.360941 1.339177 0.694994 20 1 0 1.302479 0.849585 1.986869 21 6 0 0.956461 3.205016 -1.969957 22 6 0 2.037859 1.044655 -1.913240 23 6 0 1.721666 2.217709 -2.682337 24 8 0 3.015077 0.369871 -1.710700 25 8 0 0.998775 4.398969 -1.815056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541271 0.000000 3 C 2.543087 2.614845 0.000000 4 C 1.564788 2.543089 1.541365 0.000000 5 H 1.084117 2.165216 3.283319 2.192823 0.000000 6 H 1.083525 2.151308 3.266378 2.191257 1.746466 7 H 2.192889 3.276938 2.165138 1.084157 2.321904 8 H 2.191215 3.272899 2.151652 1.083488 2.901169 9 C 2.482959 1.537409 2.549685 2.936479 2.717144 10 H 2.729295 2.164846 3.296991 3.334502 2.514763 11 C 2.941774 2.549353 1.537350 2.482169 3.330486 12 H 3.347601 3.301025 2.164388 2.731014 3.451068 13 H 3.494090 3.696656 1.081933 2.175231 4.165466 14 H 2.175348 1.081929 3.696648 3.494164 2.493902 15 C 2.951650 2.538865 1.539185 2.508139 3.943760 16 H 3.946957 3.287697 2.160816 3.452984 4.884559 17 H 3.314131 3.258311 2.144000 2.722424 4.366602 18 C 2.508151 1.539224 2.538707 2.957692 3.455388 19 H 3.453282 2.161019 3.281511 3.948812 4.289784 20 H 2.727666 2.144220 3.264934 3.331419 3.711254 21 C 4.345844 3.579297 2.553379 3.886259 4.813232 22 C 3.885903 2.551682 3.585689 4.345040 4.183951 23 C 4.603247 3.535800 3.538786 4.601662 4.894255 24 O 4.474006 2.989045 4.556705 5.204043 4.767817 25 O 5.203094 4.547369 2.989933 4.475967 5.769574 6 7 8 9 10 6 H 0.000000 7 H 2.906645 0.000000 8 H 2.318239 1.746422 0.000000 9 C 3.427467 3.314638 3.925495 0.000000 10 H 3.711521 3.424314 4.383791 1.081031 0.000000 11 C 3.926297 2.711107 3.426886 1.581943 2.217910 12 H 4.394340 2.510941 3.709888 2.217539 2.370303 13 H 4.153394 2.496971 2.489102 3.487808 4.169106 14 H 2.492459 4.158424 4.160704 2.145657 2.466012 15 C 3.322092 3.455370 2.737296 2.981309 3.969681 16 H 4.375805 4.289495 3.713727 3.402710 4.453529 17 H 3.393194 3.709750 2.503167 3.952151 4.877427 18 C 2.732332 3.945236 3.339121 2.530487 3.471810 19 H 3.712676 4.879484 4.390610 2.794203 3.770619 20 H 2.503427 4.381358 3.425007 3.458422 4.282310 21 C 5.248633 4.181823 4.688972 2.499789 3.228366 22 C 4.687363 4.800759 5.254820 1.558017 2.163990 23 C 5.525538 4.884030 5.527630 2.224262 2.746044 24 O 5.096989 5.757264 6.041513 2.484303 2.949003 25 O 6.030879 4.772342 5.098903 3.646526 4.404702 11 12 13 14 15 11 C 0.000000 12 H 1.081029 0.000000 13 H 2.145856 2.463197 0.000000 14 H 3.487379 4.173619 4.778355 0.000000 15 C 2.531130 3.471936 2.163459 3.482827 0.000000 16 H 2.799726 3.772886 2.468507 4.160838 1.081878 17 H 3.458696 4.281906 2.477564 4.139934 1.083490 18 C 2.975547 3.967282 3.482660 2.163445 1.558917 19 H 3.386950 4.439772 4.153918 2.471872 2.195287 20 H 3.951324 4.882119 4.147177 2.474122 2.185266 21 C 1.558012 2.163422 2.795925 4.394667 2.989683 22 C 2.500318 3.224406 4.402602 2.790112 3.572510 23 C 2.223477 2.740639 4.050253 4.045273 3.818035 24 O 3.647785 4.400910 5.435783 2.815948 4.242421 25 O 2.484597 2.951054 2.823770 5.424355 3.294946 16 17 18 19 20 16 H 0.000000 17 H 1.740773 0.000000 18 C 2.195039 2.185316 0.000000 19 H 2.340188 2.907278 1.082010 0.000000 20 H 2.901722 2.310328 1.083458 1.740397 0.000000 21 C 2.650305 3.977536 3.556888 3.543429 4.617820 22 C 3.573843 4.631588 2.990291 2.644619 3.973624 23 C 3.568047 4.892848 3.810074 3.547796 4.883540 24 O 4.223752 5.230427 3.302235 2.674848 4.103064 25 O 2.666681 4.104255 4.220650 4.185472 5.210087 21 22 23 24 25 21 C 0.000000 22 C 2.416568 0.000000 23 C 1.437984 1.437896 0.000000 24 O 3.513283 1.204703 2.455910 0.000000 25 O 1.204703 3.512942 2.456144 4.506661 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251002 0.794298 -0.647197 2 6 0 0.954810 1.309610 0.008437 3 6 0 0.967259 -1.305167 -0.005683 4 6 0 2.255297 -0.770414 -0.662037 5 1 0 2.333848 1.182629 -1.655981 6 1 0 3.099365 1.168059 -0.086295 7 1 0 2.331543 -1.139163 -1.678702 8 1 0 3.110487 -1.149967 -0.115654 9 6 0 -0.225195 0.792196 -0.830310 10 1 0 -0.174559 1.189161 -1.834543 11 6 0 -0.220828 -0.789736 -0.834069 12 1 0 -0.173817 -1.181134 -1.840659 13 1 0 0.953014 -2.386988 -0.012132 14 1 0 0.929994 2.391242 0.013748 15 6 0 0.888586 -0.785456 1.440969 16 1 0 0.009700 -1.186774 1.927757 17 1 0 1.749256 -1.155860 1.985027 18 6 0 0.873865 0.773371 1.448961 19 1 0 -0.016379 1.153264 1.932586 20 1 0 1.722533 1.154232 2.004468 21 6 0 -1.577410 -1.211896 -0.194640 22 6 0 -1.586600 1.204655 -0.194801 23 6 0 -2.280836 -0.006248 -0.540190 24 8 0 -1.863581 2.248939 0.338173 25 8 0 -1.845755 -2.257687 0.339795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2002799 0.9249985 0.6817650 Standard basis: 3-21G (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 231 primitive gaussians, 141 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4221566765 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=51626388. SCF Done: E(RHF) = -569.936368942 A.U. after 16 cycles Convg = 0.3623D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 141 NOA= 47 NOB= 47 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=50916737. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.66D-15 1.28D-09 XBig12= 3.36D+01 2.95D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.66D-15 1.28D-09 XBig12= 1.44D+00 2.91D-01. 75 vectors produced by pass 2 Test12= 5.66D-15 1.28D-09 XBig12= 3.95D-02 4.65D-02. 75 vectors produced by pass 3 Test12= 5.66D-15 1.28D-09 XBig12= 4.32D-04 4.07D-03. 75 vectors produced by pass 4 Test12= 5.66D-15 1.28D-09 XBig12= 3.05D-06 2.79D-04. 75 vectors produced by pass 5 Test12= 5.66D-15 1.28D-09 XBig12= 1.85D-08 2.05D-05. 65 vectors produced by pass 6 Test12= 5.66D-15 1.28D-09 XBig12= 1.11D-10 1.50D-06. 12 vectors produced by pass 7 Test12= 5.66D-15 1.28D-09 XBig12= 4.96D-13 9.04D-08. 3 vectors produced by pass 8 Test12= 5.66D-15 1.28D-09 XBig12= 2.29D-15 5.55D-09. Inverted reduced A of dimension 530 with in-core refinement. Isotropic polarizability for W= 0.000000 95.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000016689 -0.000023692 -0.000012130 2 6 -0.000025013 0.000048579 -0.000006343 3 6 0.000023240 -0.000059779 0.000009087 4 6 -0.000002792 0.000030385 0.000008704 5 1 0.000001607 -0.000007940 0.000003165 6 1 0.000002085 -0.000009592 -0.000009411 7 1 -0.000002435 0.000009571 0.000007669 8 1 -0.000004699 0.000006009 0.000001311 9 6 0.000013914 0.000023466 0.000011130 10 1 0.000010142 0.000000840 -0.000002243 11 6 0.000011548 -0.000015316 0.000020247 12 1 -0.000001288 -0.000001300 -0.000004301 13 1 0.000007742 0.000002960 0.000001772 14 1 0.000001808 0.000001632 0.000003604 15 6 -0.000006531 0.000033823 -0.000039283 16 1 -0.000015502 0.000023760 0.000015234 17 1 -0.000000794 0.000017080 -0.000011338 18 6 -0.000001511 -0.000049259 0.000010404 19 1 -0.000008647 -0.000018884 0.000007860 20 1 0.000003868 -0.000010203 -0.000000924 21 6 -0.000000375 0.000019274 -0.000018052 22 6 -0.000004583 -0.000001388 -0.000011057 23 6 -0.000026400 -0.000007807 0.000001620 24 8 0.000011778 -0.000010049 0.000008054 25 8 -0.000003851 -0.000002171 0.000005220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059779 RMS 0.000016674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046963 RMS 0.000008341 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -8.53D-06 DEPred=-7.69D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 3.3713D+00 7.2026D-01 Trust test= 1.11D+00 RLast= 2.40D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00433 0.00713 0.00742 0.01896 Eigenvalues --- 0.02101 0.02317 0.02749 0.02974 0.03146 Eigenvalues --- 0.03637 0.04354 0.04359 0.04643 0.04648 Eigenvalues --- 0.04714 0.04871 0.04967 0.05059 0.05095 Eigenvalues --- 0.05427 0.05541 0.05715 0.05946 0.06991 Eigenvalues --- 0.07823 0.07943 0.08149 0.08357 0.08392 Eigenvalues --- 0.08908 0.09012 0.09700 0.09903 0.10337 Eigenvalues --- 0.11127 0.11562 0.12356 0.13997 0.18160 Eigenvalues --- 0.18962 0.20211 0.21674 0.23640 0.24348 Eigenvalues --- 0.24483 0.24947 0.24969 0.27600 0.27898 Eigenvalues --- 0.28935 0.29066 0.29481 0.31823 0.32518 Eigenvalues --- 0.36477 0.36856 0.36865 0.37273 0.37477 Eigenvalues --- 0.37665 0.37742 0.37927 0.37960 0.38049 Eigenvalues --- 0.38250 0.38356 0.93701 0.95881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.82639977D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91262 -0.00391 0.09823 -0.00578 -0.00117 Iteration 1 RMS(Cart)= 0.00498848 RMS(Int)= 0.00002611 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00002386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002386 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91258 -0.00002 0.00006 0.00000 0.00005 2.91263 R2 2.95702 0.00002 0.00008 -0.00001 0.00005 2.95707 R3 2.04868 0.00000 0.00003 0.00000 0.00004 2.04872 R4 2.04757 -0.00001 -0.00003 -0.00001 -0.00003 2.04753 R5 2.90528 -0.00001 -0.00011 0.00001 -0.00010 2.90518 R6 2.04455 0.00000 0.00001 0.00000 0.00001 2.04456 R7 2.90871 -0.00002 -0.00011 0.00001 -0.00010 2.90862 R8 2.91276 -0.00001 -0.00012 0.00001 -0.00012 2.91264 R9 2.90517 -0.00001 -0.00002 0.00001 0.00000 2.90517 R10 2.04456 0.00000 0.00001 0.00000 0.00000 2.04456 R11 2.90864 -0.00003 -0.00002 -0.00001 -0.00003 2.90861 R12 2.04876 0.00000 -0.00003 0.00000 -0.00004 2.04872 R13 2.04750 0.00000 0.00003 0.00000 0.00003 2.04753 R14 2.04285 0.00000 0.00001 0.00000 0.00000 2.04286 R15 2.98944 -0.00001 -0.00012 0.00001 -0.00007 2.98937 R16 2.94423 -0.00001 0.00000 -0.00003 -0.00002 2.94420 R17 2.04285 0.00000 0.00000 0.00000 0.00001 2.04286 R18 2.94422 0.00000 -0.00004 0.00002 -0.00001 2.94421 R19 2.04445 0.00000 0.00011 0.00000 0.00011 2.04457 R20 2.04750 -0.00001 -0.00002 0.00000 -0.00003 2.04747 R21 2.94593 0.00005 0.00012 0.00000 0.00012 2.94604 R22 2.04470 -0.00001 -0.00012 0.00000 -0.00012 2.04458 R23 2.04744 0.00000 0.00003 0.00000 0.00003 2.04747 R24 2.71740 0.00000 -0.00001 -0.00002 -0.00005 2.71734 R25 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 R26 2.71723 0.00000 0.00011 0.00002 0.00011 2.71734 R27 2.27656 0.00002 0.00000 0.00000 0.00000 2.27656 A1 1.91842 -0.00001 -0.00018 0.00000 -0.00007 1.91835 A2 1.91807 0.00000 -0.00009 0.00001 -0.00011 1.91795 A3 1.89962 0.00000 0.00022 -0.00001 0.00017 1.89979 A4 1.92746 0.00001 0.00010 -0.00002 0.00005 1.92751 A5 1.92591 0.00001 0.00002 0.00002 0.00002 1.92593 A6 1.87371 -0.00001 -0.00007 0.00000 -0.00006 1.87365 A7 1.87642 0.00000 -0.00038 0.00000 -0.00037 1.87605 A8 1.93438 -0.00001 -0.00014 0.00000 -0.00016 1.93423 A9 1.90271 0.00000 -0.00004 0.00001 -0.00001 1.90271 A10 1.89814 0.00000 0.00014 0.00001 0.00013 1.89828 A11 1.93153 0.00001 0.00046 -0.00004 0.00043 1.93197 A12 1.92036 -0.00001 -0.00004 0.00001 -0.00004 1.92032 A13 1.87552 0.00000 0.00048 -0.00003 0.00047 1.87599 A14 1.93410 0.00000 0.00013 0.00000 0.00011 1.93421 A15 1.90265 0.00001 0.00002 0.00002 0.00006 1.90270 A16 1.89848 0.00000 -0.00018 0.00001 -0.00019 1.89829 A17 1.93236 0.00001 -0.00035 0.00000 -0.00033 1.93203 A18 1.92042 -0.00001 -0.00009 0.00000 -0.00010 1.92032 A19 1.91834 0.00000 -0.00011 0.00002 0.00001 1.91835 A20 1.92751 0.00000 0.00003 0.00001 0.00001 1.92752 A21 1.92589 0.00001 0.00007 -0.00001 0.00003 1.92591 A22 1.91780 0.00000 0.00019 -0.00003 0.00013 1.91793 A23 1.90001 0.00000 -0.00018 0.00002 -0.00019 1.89982 A24 1.87364 0.00000 0.00000 0.00000 0.00001 1.87365 A25 1.92545 0.00000 -0.00025 0.00000 -0.00027 1.92518 A26 1.91317 0.00000 0.00013 0.00000 0.00019 1.91336 A27 1.93804 0.00001 0.00102 0.00004 0.00102 1.93906 A28 1.94429 0.00000 -0.00023 0.00000 -0.00024 1.94405 A29 1.89931 -0.00001 -0.00040 -0.00003 -0.00042 1.89889 A30 1.84223 0.00000 -0.00026 -0.00001 -0.00026 1.84197 A31 1.91359 0.00000 -0.00028 0.00001 -0.00021 1.91338 A32 1.92489 0.00000 0.00026 0.00001 0.00025 1.92514 A33 1.94004 0.00000 -0.00080 -0.00002 -0.00087 1.93917 A34 1.94377 0.00000 0.00027 -0.00002 0.00024 1.94401 A35 1.84168 0.00001 0.00025 0.00001 0.00027 1.84195 A36 1.89855 -0.00001 0.00028 0.00002 0.00031 1.89885 A37 1.91683 0.00000 0.00005 0.00003 0.00005 1.91688 A38 1.89222 -0.00001 0.00014 -0.00003 0.00008 1.89230 A39 1.92084 -0.00001 -0.00006 -0.00001 0.00002 1.92086 A40 1.86770 -0.00001 -0.00038 -0.00003 -0.00040 1.86730 A41 1.94008 0.00002 0.00024 0.00001 0.00021 1.94029 A42 1.92492 0.00001 0.00001 0.00003 0.00002 1.92494 A43 1.92098 0.00000 -0.00023 0.00003 -0.00010 1.92088 A44 1.91693 -0.00001 0.00001 -0.00003 -0.00005 1.91687 A45 1.89250 0.00000 -0.00017 0.00003 -0.00017 1.89233 A46 1.94029 0.00001 0.00005 -0.00001 0.00001 1.94030 A47 1.92488 0.00001 0.00010 -0.00003 0.00004 1.92492 A48 1.86699 -0.00001 0.00024 0.00002 0.00028 1.86727 A49 1.67109 -0.00001 0.00034 -0.00003 0.00033 1.67142 A50 2.22842 0.00000 -0.00021 0.00000 -0.00022 2.22820 A51 2.38252 0.00001 -0.00011 0.00003 -0.00009 2.38243 A52 1.67193 -0.00001 -0.00047 0.00000 -0.00046 1.67148 A53 2.22792 0.00000 0.00024 0.00002 0.00025 2.22817 A54 2.38221 0.00001 0.00022 -0.00002 0.00019 2.38239 A55 1.99563 0.00001 -0.00009 0.00000 -0.00007 1.99556 D1 -1.05517 -0.00001 -0.00467 -0.00001 -0.00469 -1.05986 D2 -3.12752 0.00000 -0.00453 -0.00002 -0.00454 -3.13206 D3 1.03949 0.00000 -0.00436 -0.00005 -0.00439 1.03510 D4 1.06961 0.00000 -0.00472 -0.00002 -0.00474 1.06487 D5 -1.00273 0.00000 -0.00457 -0.00003 -0.00460 -1.00733 D6 -3.11891 0.00001 -0.00441 -0.00006 -0.00444 -3.12336 D7 3.11693 -0.00001 -0.00473 -0.00003 -0.00478 3.11215 D8 1.04458 -0.00001 -0.00458 -0.00004 -0.00463 1.03995 D9 -1.07159 0.00000 -0.00442 -0.00007 -0.00448 -1.07607 D10 -0.00822 0.00001 0.00770 0.00001 0.00771 -0.00050 D11 2.11060 0.00000 0.00789 0.00000 0.00789 2.11849 D12 -2.10384 0.00000 0.00795 -0.00001 0.00793 -2.09591 D13 -2.12739 0.00000 0.00786 0.00001 0.00787 -2.11952 D14 -0.00857 0.00000 0.00805 -0.00001 0.00804 -0.00053 D15 2.06018 0.00000 0.00811 -0.00001 0.00808 2.06826 D16 2.08698 0.00000 0.00787 0.00001 0.00789 2.09487 D17 -2.07738 0.00000 0.00806 -0.00001 0.00807 -2.06932 D18 -0.00864 0.00000 0.00812 -0.00001 0.00811 -0.00053 D19 -1.08663 0.00000 -0.00302 -0.00003 -0.00304 -1.08968 D20 1.06060 0.00000 -0.00339 -0.00003 -0.00340 1.05720 D21 3.08931 0.00001 -0.00303 -0.00002 -0.00300 3.08631 D22 1.00886 0.00000 -0.00333 -0.00002 -0.00336 1.00550 D23 -3.12709 -0.00001 -0.00370 -0.00002 -0.00372 -3.13081 D24 -1.09838 0.00000 -0.00334 -0.00001 -0.00333 -1.10170 D25 3.12029 -0.00001 -0.00301 -0.00002 -0.00306 3.11723 D26 -1.01566 -0.00001 -0.00338 -0.00002 -0.00342 -1.01908 D27 1.01304 0.00000 -0.00301 -0.00001 -0.00302 1.01002 D28 -1.03124 -0.00002 -0.00481 0.00003 -0.00480 -1.03604 D29 3.11020 -0.00002 -0.00473 0.00005 -0.00471 3.10548 D30 1.07570 0.00000 -0.00493 0.00003 -0.00492 1.07078 D31 1.02904 -0.00001 -0.00503 0.00001 -0.00500 1.02405 D32 -1.11270 -0.00001 -0.00495 0.00003 -0.00491 -1.11762 D33 3.13598 0.00001 -0.00515 0.00001 -0.00512 3.13087 D34 3.12724 -0.00001 -0.00459 0.00001 -0.00458 3.12266 D35 0.98549 -0.00001 -0.00451 0.00003 -0.00449 0.98100 D36 -1.04900 0.00000 -0.00471 0.00001 -0.00470 -1.05370 D37 1.06512 0.00000 -0.00466 -0.00001 -0.00465 1.06048 D38 -1.05950 0.00000 -0.00475 -0.00001 -0.00476 -1.06425 D39 -3.10681 0.00001 -0.00475 0.00000 -0.00473 -3.11154 D40 3.13718 -0.00001 -0.00452 -0.00001 -0.00453 3.13265 D41 1.01256 0.00000 -0.00461 -0.00001 -0.00463 1.00792 D42 -1.03476 0.00000 -0.00461 -0.00001 -0.00461 -1.03936 D43 -1.02997 -0.00002 -0.00453 0.00000 -0.00455 -1.03452 D44 3.12859 -0.00001 -0.00463 0.00000 -0.00466 3.12394 D45 1.08128 -0.00001 -0.00462 0.00000 -0.00463 1.07665 D46 -1.05329 -0.00001 -0.00344 -0.00002 -0.00348 -1.05677 D47 1.09320 -0.00001 -0.00310 -0.00003 -0.00315 1.09005 D48 -3.08276 -0.00002 -0.00311 -0.00002 -0.00317 -3.08593 D49 3.13506 0.00000 -0.00376 -0.00002 -0.00378 3.13128 D50 -1.00163 0.00000 -0.00343 -0.00003 -0.00345 -1.00508 D51 1.10559 -0.00001 -0.00343 -0.00001 -0.00347 1.10213 D52 1.02282 0.00001 -0.00332 -0.00002 -0.00332 1.01950 D53 -3.11387 0.00001 -0.00299 -0.00003 -0.00299 -3.11686 D54 -1.00664 0.00000 -0.00299 -0.00002 -0.00301 -1.00965 D55 -3.10054 0.00002 -0.00437 0.00000 -0.00434 -3.10487 D56 -1.06540 0.00000 -0.00472 -0.00003 -0.00474 -1.07014 D57 1.04132 0.00000 -0.00465 -0.00002 -0.00465 1.03667 D58 1.12301 0.00001 -0.00476 0.00003 -0.00474 1.11827 D59 -3.12504 -0.00001 -0.00511 -0.00001 -0.00514 -3.13019 D60 -1.01832 -0.00001 -0.00505 0.00000 -0.00506 -1.02338 D61 -0.97618 0.00001 -0.00425 0.00002 -0.00423 -0.98041 D62 1.05895 -0.00001 -0.00460 -0.00002 -0.00463 1.05432 D63 -3.11751 -0.00001 -0.00454 -0.00001 -0.00454 -3.12206 D64 -0.00654 0.00001 0.00611 0.00005 0.00616 -0.00039 D65 -2.14184 0.00001 0.00579 0.00005 0.00582 -2.13601 D66 2.08418 0.00001 0.00516 0.00003 0.00517 2.08935 D67 2.12951 0.00000 0.00573 0.00004 0.00578 2.13529 D68 -0.00578 0.00000 0.00540 0.00004 0.00544 -0.00034 D69 -2.06295 0.00001 0.00478 0.00002 0.00479 -2.05816 D70 -2.09499 0.00000 0.00498 0.00000 0.00500 -2.08999 D71 2.05290 -0.00001 0.00465 0.00000 0.00466 2.05756 D72 -0.00427 0.00000 0.00403 -0.00001 0.00402 -0.00026 D73 -2.50884 -0.00001 -0.00370 -0.00002 -0.00376 -2.51260 D74 0.67708 0.00000 -0.00341 -0.00003 -0.00348 0.67361 D75 1.65174 0.00000 -0.00377 -0.00002 -0.00379 1.64795 D76 -1.44552 0.00000 -0.00348 -0.00003 -0.00351 -1.44902 D77 -0.43689 0.00000 -0.00315 0.00000 -0.00315 -0.44004 D78 2.74904 0.00000 -0.00287 -0.00001 -0.00287 2.74617 D79 2.51657 0.00001 -0.00357 0.00003 -0.00350 2.51307 D80 -0.66999 0.00000 -0.00325 0.00003 -0.00319 -0.67318 D81 0.44338 0.00000 -0.00297 0.00003 -0.00295 0.44043 D82 -2.74318 0.00000 -0.00265 0.00003 -0.00264 -2.74582 D83 -1.64395 0.00000 -0.00357 0.00004 -0.00353 -1.64748 D84 1.45268 0.00000 -0.00325 0.00004 -0.00322 1.44946 D85 -0.00848 0.00001 0.00796 0.00000 0.00796 -0.00052 D86 2.11946 0.00000 0.00785 -0.00003 0.00783 2.12729 D87 -2.09584 0.00001 0.00825 -0.00004 0.00821 -2.08763 D88 -2.13607 0.00001 0.00778 -0.00003 0.00774 -2.12833 D89 -0.00813 0.00000 0.00767 -0.00006 0.00761 -0.00051 D90 2.05976 0.00000 0.00808 -0.00007 0.00799 2.06775 D91 2.07845 0.00000 0.00810 -0.00003 0.00809 2.08654 D92 -2.07679 -0.00001 0.00800 -0.00005 0.00796 -2.06883 D93 -0.00890 0.00000 0.00840 -0.00006 0.00834 -0.00056 D94 -0.86028 -0.00001 0.00107 -0.00003 0.00104 -0.85924 D95 2.33303 0.00000 0.00071 -0.00003 0.00069 2.33372 D96 0.85767 0.00001 0.00137 0.00004 0.00141 0.85908 D97 -2.33491 0.00000 0.00104 0.00005 0.00108 -2.33383 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.017927 0.001800 NO RMS Displacement 0.004989 0.001200 NO Predicted change in Energy=-6.446857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869136 0.128489 0.496301 2 6 0 0.598366 0.268152 0.046266 3 6 0 -0.580366 2.601098 -0.023332 4 6 0 -1.574681 1.524585 0.454236 5 1 0 -1.386101 -0.576420 -0.144949 6 1 0 -0.890070 -0.274066 1.502035 7 1 0 -2.432725 1.495351 -0.207777 8 1 0 -1.935821 1.794031 1.439611 9 6 0 0.590676 0.800022 -1.396133 10 1 0 0.104609 0.093208 -2.053996 11 6 0 -0.122155 2.211594 -1.438176 12 1 0 -0.963269 2.208333 -2.117255 13 1 0 -1.055999 3.571920 -0.066470 14 1 0 1.098063 -0.691367 0.060713 15 6 0 0.616287 2.642929 0.943785 16 1 0 1.305429 3.420316 0.641552 17 1 0 0.251359 2.908759 1.928712 18 6 0 1.319346 1.252090 0.984941 19 1 0 2.360791 1.332202 0.702841 20 1 0 1.293800 0.847771 1.989823 21 6 0 0.951523 3.205495 -1.973686 22 6 0 2.040323 1.049086 -1.909818 23 6 0 1.720840 2.218913 -2.682573 24 8 0 3.019750 0.378647 -1.703556 25 8 0 0.989289 4.400085 -1.822567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541298 0.000000 3 C 2.543070 2.614744 0.000000 4 C 1.564816 2.543069 1.541303 0.000000 5 H 1.084136 2.165173 3.280338 2.192900 0.000000 6 H 1.083508 2.151443 3.269439 2.191283 1.746431 7 H 2.192909 3.279949 2.165163 1.084138 2.321983 8 H 2.191274 3.269835 2.151469 1.083506 2.903801 9 C 2.482603 1.537355 2.549470 2.938985 2.714351 10 H 2.730099 2.164603 3.298833 3.340672 2.512982 11 C 2.939304 2.549448 1.537352 2.482546 3.323103 12 H 3.341450 3.299065 2.164576 2.730184 3.438550 13 H 3.494116 3.696555 1.081935 2.175258 4.162193 14 H 2.175264 1.081935 3.696554 3.494119 2.495312 15 C 2.954511 2.538784 1.539170 2.508125 3.944503 16 H 3.947905 3.284880 2.160882 3.453103 4.882296 17 H 3.322230 3.261414 2.144038 2.724782 4.373536 18 C 2.508127 1.539173 2.538767 2.954876 3.455364 19 H 3.453116 2.160887 3.284483 3.948007 4.289613 20 H 2.725118 2.144062 3.261817 3.323295 3.710451 21 C 4.345527 3.582305 2.552618 3.886125 4.807457 22 C 3.886111 2.552520 3.582677 4.345469 4.182990 23 C 4.602510 3.537228 3.537397 4.602405 4.889428 24 O 4.474973 2.989513 4.552282 5.203657 4.770003 25 O 5.203598 4.551728 2.989551 4.475073 5.763895 6 7 8 9 10 6 H 0.000000 7 H 2.904148 0.000000 8 H 2.318300 1.746428 0.000000 9 C 3.427193 3.322142 3.925899 0.000000 10 H 3.710746 3.436945 4.388786 1.081032 0.000000 11 C 3.925944 2.713967 3.427156 1.581908 2.217705 12 H 4.389410 2.512717 3.710633 2.217680 2.370257 13 H 4.156844 2.495492 2.490634 3.487544 4.171176 14 H 2.490828 4.161765 4.157285 2.145712 2.464651 15 C 3.330108 3.455359 2.734908 2.978621 3.968575 16 H 4.382820 4.289597 3.713139 3.395434 4.447201 17 H 3.408121 3.710339 2.503116 3.951772 4.879634 18 C 2.734604 3.944589 3.331146 2.530778 3.471848 19 H 3.713072 4.881970 4.383718 2.796822 3.771686 20 H 2.503148 4.374448 3.410072 3.458521 4.282058 21 C 5.251613 4.182840 4.688238 2.500016 3.226459 22 C 4.688142 4.806688 5.251983 1.558005 2.163672 23 C 5.526549 4.888789 5.526671 2.223837 2.743344 24 O 5.097896 5.763147 6.036596 2.484444 2.949971 25 O 6.035947 4.770241 5.097998 3.647080 4.402886 11 12 13 14 15 11 C 0.000000 12 H 1.081033 0.000000 13 H 2.145723 2.464485 0.000000 14 H 3.487518 4.171438 4.778261 0.000000 15 C 2.530827 3.471863 2.163373 3.482737 0.000000 16 H 2.797190 3.771857 2.469944 4.157681 1.081939 17 H 3.458538 4.282028 2.475827 4.143337 1.083476 18 C 2.978265 3.968419 3.482720 2.163375 1.558980 19 H 3.394452 4.446338 4.157239 2.470150 2.195303 20 H 3.951724 4.879916 4.143777 2.475627 2.185363 21 C 1.558010 2.163647 2.793185 4.398384 2.990067 22 C 2.500036 3.226213 4.398844 2.792851 3.565286 23 C 2.223783 2.743017 4.047896 4.047617 3.814486 24 O 3.647148 4.402651 5.430357 2.819655 4.232260 25 O 2.484463 2.950101 2.820095 5.429683 3.298398 16 17 18 19 20 16 H 0.000000 17 H 1.740556 0.000000 18 C 2.195293 2.185372 0.000000 19 H 2.340463 2.904823 1.081946 0.000000 20 H 2.904472 2.310431 1.083474 1.740536 0.000000 21 C 2.647804 3.975801 3.564345 3.557957 4.624437 22 C 3.559816 4.625266 2.990091 2.647421 3.975553 23 C 3.558897 4.888682 3.814001 3.557643 4.888117 24 O 4.205970 5.220999 3.298832 2.671000 4.103661 25 O 2.670538 4.103741 4.230946 4.203643 5.219768 21 22 23 24 25 21 C 0.000000 22 C 2.416540 0.000000 23 C 1.437955 1.437956 0.000000 24 O 3.513062 1.204703 2.456058 0.000000 25 O 1.204703 3.513045 2.456072 4.506540 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253048 0.783123 -0.654251 2 6 0 0.960672 1.307508 0.001785 3 6 0 0.961413 -1.307236 0.000942 4 6 0 2.253297 -0.781693 -0.655148 5 1 0 2.332813 1.162294 -1.666782 6 1 0 3.104609 1.159689 -0.100148 7 1 0 2.332648 -1.159689 -1.668152 8 1 0 3.105275 -1.158610 -0.101928 9 6 0 -0.223169 0.791033 -0.832022 10 1 0 -0.174266 1.185378 -1.837374 11 6 0 -0.222907 -0.790875 -0.832250 12 1 0 -0.174213 -1.184879 -1.837746 13 1 0 0.942176 -2.389000 0.000040 14 1 0 0.940809 2.389261 0.001588 15 6 0 0.881748 -0.779851 1.444744 16 1 0 -0.002426 -1.171242 1.930173 17 1 0 1.736885 -1.155261 1.994042 18 6 0 0.880856 0.779128 1.445218 19 1 0 -0.004017 1.169221 1.930433 20 1 0 1.735255 1.155169 1.995228 21 6 0 -1.581779 -1.208489 -0.194709 22 6 0 -1.582329 1.208051 -0.194717 23 6 0 -2.280852 -0.000379 -0.540373 24 8 0 -1.855263 2.253004 0.339035 25 8 0 -1.854180 -2.253536 0.339129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2002953 0.9249733 0.6817607 Standard basis: 3-21G (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 231 primitive gaussians, 141 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4210402915 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=51626388. SCF Done: E(RHF) = -569.936369586 A.U. after 13 cycles Convg = 0.8730D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 141 NOA= 47 NOB= 47 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 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=50916737. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 5.66D-15 1.28D-09 XBig12= 3.36D+01 2.95D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.66D-15 1.28D-09 XBig12= 1.44D+00 2.91D-01. 75 vectors produced by pass 2 Test12= 5.66D-15 1.28D-09 XBig12= 3.95D-02 4.65D-02. 75 vectors produced by pass 3 Test12= 5.66D-15 1.28D-09 XBig12= 4.32D-04 4.07D-03. 75 vectors produced by pass 4 Test12= 5.66D-15 1.28D-09 XBig12= 3.05D-06 2.79D-04. 75 vectors produced by pass 5 Test12= 5.66D-15 1.28D-09 XBig12= 1.85D-08 2.14D-05. 64 vectors produced by pass 6 Test12= 5.66D-15 1.28D-09 XBig12= 1.11D-10 1.62D-06. 13 vectors produced by pass 7 Test12= 5.66D-15 1.28D-09 XBig12= 4.96D-13 9.12D-08. 3 vectors produced by pass 8 Test12= 5.66D-15 1.28D-09 XBig12= 2.30D-15 6.26D-09. Inverted reduced A of dimension 530 with in-core refinement. Isotropic polarizability for W= 0.000000 95.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000008480 -0.000012227 -0.000003564 2 6 -0.000011393 0.000021447 -0.000000833 3 6 0.000009344 -0.000021620 -0.000000150 4 6 -0.000004503 0.000014281 0.000000561 5 1 0.000002517 -0.000004047 0.000002966 6 1 0.000000241 -0.000004483 -0.000002759 7 1 -0.000001927 0.000003658 0.000002934 8 1 -0.000003311 0.000003722 -0.000003105 9 6 0.000000525 0.000005750 0.000005701 10 1 0.000001567 0.000000507 -0.000001255 11 6 0.000003881 -0.000003286 0.000006127 12 1 0.000001277 0.000001363 -0.000001081 13 1 0.000001266 0.000000660 0.000000934 14 1 0.000001477 0.000000726 0.000001131 15 6 -0.000004899 0.000009187 -0.000004443 16 1 -0.000007131 0.000004705 0.000004604 17 1 0.000000753 0.000005103 -0.000002373 18 6 0.000004128 -0.000010068 0.000000773 19 1 -0.000000518 -0.000008125 0.000005553 20 1 0.000004350 -0.000003755 -0.000002441 21 6 -0.000002527 0.000002894 -0.000007100 22 6 0.000000570 -0.000003071 -0.000007122 23 6 -0.000004565 -0.000003116 0.000000569 24 8 0.000001487 -0.000002249 0.000002297 25 8 -0.000001090 0.000002043 0.000002073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021620 RMS 0.000005839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014597 RMS 0.000002842 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -6.43D-07 DEPred=-6.45D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 5.01D-02 DXMaxT set to 2.00D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00433 0.00713 0.00742 0.01896 Eigenvalues --- 0.02101 0.02317 0.02749 0.02974 0.03146 Eigenvalues --- 0.03637 0.04355 0.04358 0.04643 0.04648 Eigenvalues --- 0.04714 0.04871 0.04967 0.05059 0.05095 Eigenvalues --- 0.05429 0.05541 0.05715 0.05946 0.06990 Eigenvalues --- 0.07823 0.07943 0.08149 0.08356 0.08391 Eigenvalues --- 0.08909 0.09009 0.09700 0.09903 0.10338 Eigenvalues --- 0.11128 0.11561 0.12355 0.13997 0.18161 Eigenvalues --- 0.18963 0.20212 0.21673 0.23643 0.24346 Eigenvalues --- 0.24484 0.24945 0.24972 0.27602 0.27894 Eigenvalues --- 0.28934 0.29068 0.29484 0.31822 0.32520 Eigenvalues --- 0.36477 0.36856 0.36865 0.37273 0.37477 Eigenvalues --- 0.37664 0.37742 0.37928 0.37959 0.38049 Eigenvalues --- 0.38249 0.38356 0.93701 0.95880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.78680238D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77352 0.15930 0.06700 0.00234 -0.00216 Iteration 1 RMS(Cart)= 0.00033367 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91263 -0.00001 -0.00001 0.00000 -0.00001 2.91262 R2 2.95707 0.00001 0.00006 0.00000 0.00006 2.95713 R3 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R4 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R5 2.90518 0.00000 -0.00002 0.00000 -0.00003 2.90515 R6 2.04456 0.00000 0.00001 0.00000 0.00001 2.04457 R7 2.90862 0.00000 -0.00002 0.00000 -0.00002 2.90860 R8 2.91264 -0.00001 -0.00002 0.00000 -0.00002 2.91262 R9 2.90517 0.00000 -0.00002 0.00000 -0.00002 2.90515 R10 2.04456 0.00000 0.00000 0.00000 0.00001 2.04457 R11 2.90861 0.00000 -0.00001 0.00000 -0.00001 2.90860 R12 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R13 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R14 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R15 2.98937 0.00000 -0.00004 0.00000 -0.00004 2.98933 R16 2.94420 0.00000 0.00000 0.00000 0.00000 2.94420 R17 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R18 2.94421 0.00000 -0.00001 0.00000 -0.00001 2.94420 R19 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R20 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 R21 2.94604 0.00001 0.00003 0.00000 0.00004 2.94608 R22 2.04458 0.00000 -0.00001 0.00000 -0.00001 2.04457 R23 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 R24 2.71734 0.00000 0.00001 0.00000 0.00001 2.71735 R25 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 R26 2.71734 0.00000 0.00000 0.00001 0.00001 2.71735 R27 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A1 1.91835 0.00000 -0.00004 0.00000 -0.00004 1.91832 A2 1.91795 0.00000 -0.00001 0.00000 -0.00001 1.91795 A3 1.89979 0.00000 0.00002 0.00000 0.00002 1.89980 A4 1.92751 0.00000 0.00004 0.00000 0.00003 1.92755 A5 1.92593 0.00000 0.00002 0.00000 0.00002 1.92595 A6 1.87365 0.00000 -0.00003 0.00000 -0.00003 1.87362 A7 1.87605 0.00000 -0.00003 0.00001 -0.00002 1.87603 A8 1.93423 0.00000 -0.00003 0.00000 -0.00003 1.93420 A9 1.90271 0.00000 0.00003 0.00000 0.00003 1.90273 A10 1.89828 0.00000 -0.00001 0.00000 -0.00001 1.89827 A11 1.93197 0.00000 0.00007 0.00000 0.00007 1.93204 A12 1.92032 0.00000 -0.00004 0.00000 -0.00004 1.92028 A13 1.87599 0.00000 0.00004 0.00000 0.00004 1.87603 A14 1.93421 0.00000 -0.00001 0.00000 -0.00001 1.93420 A15 1.90270 0.00000 0.00003 0.00000 0.00003 1.90273 A16 1.89829 0.00000 -0.00002 0.00000 -0.00003 1.89827 A17 1.93203 0.00000 0.00001 0.00000 0.00001 1.93204 A18 1.92032 0.00000 -0.00004 0.00000 -0.00004 1.92028 A19 1.91835 0.00000 -0.00003 0.00000 -0.00003 1.91832 A20 1.92752 0.00000 0.00002 0.00000 0.00002 1.92755 A21 1.92591 0.00000 0.00004 0.00000 0.00003 1.92595 A22 1.91793 0.00000 0.00001 0.00000 0.00001 1.91794 A23 1.89982 0.00000 -0.00001 0.00000 -0.00001 1.89980 A24 1.87365 0.00000 -0.00003 0.00000 -0.00003 1.87362 A25 1.92518 0.00000 -0.00002 0.00000 -0.00002 1.92515 A26 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A27 1.93906 0.00000 0.00010 0.00000 0.00010 1.93916 A28 1.94405 0.00000 -0.00002 0.00000 -0.00002 1.94403 A29 1.89889 0.00000 -0.00005 0.00000 -0.00005 1.89884 A30 1.84197 0.00000 0.00000 0.00000 0.00000 1.84197 A31 1.91338 0.00000 -0.00003 0.00000 -0.00003 1.91336 A32 1.92514 0.00000 0.00001 0.00000 0.00001 1.92516 A33 1.93917 0.00000 -0.00002 0.00000 -0.00001 1.93915 A34 1.94401 0.00000 0.00002 0.00000 0.00002 1.94403 A35 1.84195 0.00000 0.00002 0.00000 0.00002 1.84197 A36 1.89885 0.00000 -0.00001 0.00000 -0.00001 1.89884 A37 1.91688 0.00000 -0.00001 0.00000 -0.00001 1.91687 A38 1.89230 0.00000 0.00001 0.00000 0.00000 1.89230 A39 1.92086 0.00000 -0.00002 0.00000 -0.00002 1.92084 A40 1.86730 0.00000 -0.00006 0.00000 -0.00006 1.86724 A41 1.94029 0.00000 0.00007 0.00000 0.00007 1.94036 A42 1.92494 0.00000 0.00002 0.00000 0.00002 1.92496 A43 1.92088 0.00000 -0.00004 0.00000 -0.00004 1.92084 A44 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A45 1.89233 0.00000 -0.00002 0.00000 -0.00003 1.89230 A46 1.94030 0.00000 0.00006 0.00000 0.00006 1.94036 A47 1.92492 0.00001 0.00004 0.00000 0.00003 1.92496 A48 1.86727 0.00000 -0.00002 0.00000 -0.00002 1.86724 A49 1.67142 0.00000 0.00001 0.00000 0.00001 1.67143 A50 2.22820 0.00000 -0.00001 0.00000 -0.00001 2.22819 A51 2.38243 0.00000 0.00001 0.00000 0.00001 2.38243 A52 1.67148 0.00000 -0.00005 0.00000 -0.00005 1.67142 A53 2.22817 0.00000 0.00001 0.00000 0.00001 2.22819 A54 2.38239 0.00000 0.00004 0.00000 0.00004 2.38243 A55 1.99556 0.00000 0.00001 -0.00001 0.00000 1.99556 D1 -1.05986 0.00000 -0.00036 0.00001 -0.00035 -1.06021 D2 -3.13206 0.00000 -0.00032 0.00001 -0.00031 -3.13237 D3 1.03510 0.00000 -0.00027 0.00001 -0.00026 1.03484 D4 1.06487 0.00000 -0.00034 0.00001 -0.00033 1.06454 D5 -1.00733 0.00000 -0.00030 0.00000 -0.00029 -1.00763 D6 -3.12336 0.00001 -0.00025 0.00001 -0.00024 -3.12360 D7 3.11215 0.00000 -0.00038 0.00001 -0.00037 3.11179 D8 1.03995 0.00000 -0.00033 0.00001 -0.00033 1.03963 D9 -1.07607 0.00000 -0.00029 0.00001 -0.00028 -1.07635 D10 -0.00050 0.00000 0.00053 -0.00002 0.00052 0.00001 D11 2.11849 0.00000 0.00054 -0.00001 0.00053 2.11902 D12 -2.09591 0.00000 0.00054 -0.00001 0.00053 -2.09538 D13 -2.11952 0.00000 0.00055 -0.00001 0.00053 -2.11899 D14 -0.00053 0.00000 0.00055 -0.00001 0.00054 0.00001 D15 2.06826 0.00000 0.00056 -0.00001 0.00055 2.06880 D16 2.09487 0.00000 0.00055 -0.00002 0.00053 2.09540 D17 -2.06932 0.00000 0.00056 -0.00001 0.00054 -2.06877 D18 -0.00053 0.00000 0.00056 -0.00001 0.00055 0.00001 D19 -1.08968 0.00000 -0.00013 -0.00001 -0.00014 -1.08982 D20 1.05720 0.00000 -0.00018 0.00000 -0.00018 1.05702 D21 3.08631 0.00001 -0.00012 -0.00001 -0.00012 3.08618 D22 1.00550 0.00000 -0.00019 0.00000 -0.00019 1.00531 D23 -3.13081 0.00000 -0.00023 0.00000 -0.00023 -3.13104 D24 -1.10170 0.00000 -0.00017 0.00000 -0.00017 -1.10188 D25 3.11723 0.00000 -0.00020 0.00000 -0.00020 3.11703 D26 -1.01908 0.00000 -0.00024 0.00000 -0.00024 -1.01932 D27 1.01002 0.00000 -0.00018 0.00000 -0.00018 1.00984 D28 -1.03604 0.00000 -0.00036 0.00000 -0.00036 -1.03640 D29 3.10548 -0.00001 -0.00040 0.00000 -0.00041 3.10507 D30 1.07078 0.00000 -0.00036 0.00000 -0.00036 1.07042 D31 1.02405 0.00000 -0.00034 0.00001 -0.00033 1.02372 D32 -1.11762 0.00000 -0.00038 0.00000 -0.00038 -1.11799 D33 3.13087 0.00000 -0.00033 0.00000 -0.00033 3.13054 D34 3.12266 0.00000 -0.00032 0.00000 -0.00032 3.12234 D35 0.98100 0.00000 -0.00036 0.00000 -0.00037 0.98063 D36 -1.05370 0.00000 -0.00032 0.00000 -0.00032 -1.05402 D37 1.06048 0.00000 -0.00030 0.00001 -0.00028 1.06019 D38 -1.06425 0.00000 -0.00031 0.00001 -0.00030 -1.06455 D39 -3.11154 0.00000 -0.00027 0.00000 -0.00027 -3.11181 D40 3.13265 0.00000 -0.00031 0.00001 -0.00030 3.13235 D41 1.00792 0.00000 -0.00032 0.00000 -0.00031 1.00761 D42 -1.03936 0.00000 -0.00028 0.00000 -0.00028 -1.03964 D43 -1.03452 0.00000 -0.00035 0.00001 -0.00034 -1.03486 D44 3.12394 0.00000 -0.00036 0.00000 -0.00036 3.12358 D45 1.07665 0.00000 -0.00032 0.00000 -0.00032 1.07633 D46 -1.05677 0.00000 -0.00026 0.00000 -0.00026 -1.05704 D47 1.09005 0.00000 -0.00025 0.00000 -0.00025 1.08980 D48 -3.08593 -0.00001 -0.00026 0.00000 -0.00027 -3.08620 D49 3.13128 0.00000 -0.00026 0.00000 -0.00026 3.13102 D50 -1.00508 0.00000 -0.00024 0.00000 -0.00025 -1.00532 D51 1.10213 0.00000 -0.00026 0.00000 -0.00026 1.10186 D52 1.01950 0.00000 -0.00020 0.00000 -0.00020 1.01931 D53 -3.11686 0.00000 -0.00018 0.00000 -0.00018 -3.11704 D54 -1.00965 0.00000 -0.00020 0.00000 -0.00020 -1.00985 D55 -3.10487 0.00001 -0.00022 0.00001 -0.00022 -3.10509 D56 -1.07014 0.00000 -0.00030 0.00000 -0.00029 -1.07044 D57 1.03667 0.00000 -0.00028 0.00001 -0.00028 1.03639 D58 1.11827 0.00000 -0.00030 0.00001 -0.00029 1.11798 D59 -3.13019 0.00000 -0.00037 0.00000 -0.00037 -3.13056 D60 -1.02338 0.00000 -0.00036 0.00001 -0.00035 -1.02373 D61 -0.98041 0.00000 -0.00024 0.00000 -0.00024 -0.98065 D62 1.05432 0.00000 -0.00032 0.00000 -0.00032 1.05400 D63 -3.12206 0.00000 -0.00031 0.00000 -0.00030 -3.12236 D64 -0.00039 0.00000 0.00040 0.00000 0.00040 0.00001 D65 -2.13601 0.00000 0.00039 0.00000 0.00039 -2.13562 D66 2.08935 0.00000 0.00038 0.00000 0.00038 2.08973 D67 2.13529 0.00000 0.00035 0.00000 0.00036 2.13565 D68 -0.00034 0.00000 0.00034 0.00001 0.00035 0.00001 D69 -2.05816 0.00000 0.00033 0.00001 0.00034 -2.05782 D70 -2.08999 0.00000 0.00028 0.00000 0.00028 -2.08971 D71 2.05756 0.00000 0.00027 0.00000 0.00027 2.05784 D72 -0.00026 0.00000 0.00026 0.00000 0.00026 0.00001 D73 -2.51260 0.00000 -0.00025 -0.00001 -0.00026 -2.51287 D74 0.67361 0.00000 -0.00024 -0.00001 -0.00025 0.67336 D75 1.64795 0.00000 -0.00025 -0.00001 -0.00026 1.64769 D76 -1.44902 0.00000 -0.00024 -0.00001 -0.00025 -1.44928 D77 -0.44004 0.00000 -0.00020 -0.00001 -0.00021 -0.44025 D78 2.74617 0.00000 -0.00019 -0.00001 -0.00020 2.74597 D79 2.51307 0.00000 -0.00023 0.00001 -0.00022 2.51285 D80 -0.67318 0.00000 -0.00020 0.00001 -0.00019 -0.67337 D81 0.44043 0.00000 -0.00020 0.00001 -0.00019 0.44024 D82 -2.74582 0.00000 -0.00017 0.00001 -0.00016 -2.74598 D83 -1.64748 0.00000 -0.00023 0.00001 -0.00022 -1.64770 D84 1.44946 0.00000 -0.00020 0.00001 -0.00019 1.44926 D85 -0.00052 0.00000 0.00055 -0.00001 0.00054 0.00001 D86 2.12729 0.00000 0.00055 -0.00001 0.00055 2.12783 D87 -2.08763 0.00000 0.00058 -0.00001 0.00057 -2.08706 D88 -2.12833 0.00000 0.00053 -0.00001 0.00052 -2.12781 D89 -0.00051 0.00000 0.00053 0.00000 0.00053 0.00001 D90 2.06775 0.00000 0.00056 0.00000 0.00055 2.06831 D91 2.08654 0.00000 0.00055 -0.00001 0.00054 2.08708 D92 -2.06883 0.00000 0.00056 -0.00001 0.00055 -2.06828 D93 -0.00056 0.00000 0.00059 -0.00001 0.00058 0.00001 D94 -0.85924 0.00000 0.00007 -0.00001 0.00005 -0.85918 D95 2.33372 0.00000 0.00004 -0.00001 0.00002 2.33374 D96 0.85908 0.00000 0.00009 0.00002 0.00011 0.85919 D97 -2.33383 0.00000 0.00008 0.00002 0.00009 -2.33374 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-8.557050D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5413 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5648 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0841 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5374 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5392 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5413 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5374 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0819 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5392 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0841 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0835 -DE/DX = 0.0 ! ! R14 R(9,10) 1.081 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5819 -DE/DX = 0.0 ! ! R16 R(9,22) 1.558 -DE/DX = 0.0 ! ! R17 R(11,12) 1.081 -DE/DX = 0.0 ! ! R18 R(11,21) 1.558 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0819 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0835 -DE/DX = 0.0 ! ! R21 R(15,18) 1.559 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0819 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0835 -DE/DX = 0.0 ! ! R24 R(21,23) 1.438 -DE/DX = 0.0 ! ! R25 R(21,25) 1.2047 -DE/DX = 0.0 ! ! R26 R(22,23) 1.438 -DE/DX = 0.0 ! ! R27 R(22,24) 1.2047 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9134 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.8907 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.8498 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4382 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3474 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.3523 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.4898 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.8229 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.0171 -DE/DX = 0.0 ! ! A10 A(9,2,14) 108.7632 -DE/DX = 0.0 ! ! A11 A(9,2,18) 110.6935 -DE/DX = 0.0 ! ! A12 A(14,2,18) 110.0262 -DE/DX = 0.0 ! ! A13 A(4,3,11) 107.4862 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8221 -DE/DX = 0.0 ! ! A15 A(4,3,15) 109.0169 -DE/DX = 0.0 ! ! A16 A(11,3,13) 108.7642 -DE/DX = 0.0 ! ! A17 A(11,3,15) 110.697 -DE/DX = 0.0 ! ! A18 A(13,3,15) 110.0262 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9132 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.4389 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3468 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.8895 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.8515 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.352 -DE/DX = 0.0 ! ! A25 A(2,9,10) 110.3046 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.6273 -DE/DX = 0.0 ! ! A27 A(2,9,22) 111.0998 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.3857 -DE/DX = 0.0 ! ! A29 A(10,9,22) 108.7984 -DE/DX = 0.0 ! ! A30 A(11,9,22) 105.5373 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.6289 -DE/DX = 0.0 ! ! A32 A(3,11,12) 110.3026 -DE/DX = 0.0 ! ! A33 A(3,11,21) 111.1061 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.3837 -DE/DX = 0.0 ! ! A35 A(9,11,21) 105.5358 -DE/DX = 0.0 ! ! A36 A(12,11,21) 108.7962 -DE/DX = 0.0 ! ! A37 A(3,15,16) 109.829 -DE/DX = 0.0 ! ! A38 A(3,15,17) 108.4208 -DE/DX = 0.0 ! ! A39 A(3,15,18) 110.0572 -DE/DX = 0.0 ! ! A40 A(16,15,17) 106.9886 -DE/DX = 0.0 ! ! A41 A(16,15,18) 111.1705 -DE/DX = 0.0 ! ! A42 A(17,15,18) 110.2907 -DE/DX = 0.0 ! ! A43 A(2,18,15) 110.0581 -DE/DX = 0.0 ! ! A44 A(2,18,19) 109.8287 -DE/DX = 0.0 ! ! A45 A(2,18,20) 108.4225 -DE/DX = 0.0 ! ! A46 A(15,18,19) 111.1709 -DE/DX = 0.0 ! ! A47 A(15,18,20) 110.2901 -DE/DX = 0.0 ! ! A48 A(19,18,20) 106.9865 -DE/DX = 0.0 ! ! A49 A(11,21,23) 95.7653 -DE/DX = 0.0 ! ! A50 A(11,21,25) 127.6664 -DE/DX = 0.0 ! ! A51 A(23,21,25) 136.5029 -DE/DX = 0.0 ! ! A52 A(9,22,23) 95.7686 -DE/DX = 0.0 ! ! A53 A(9,22,24) 127.665 -DE/DX = 0.0 ! ! A54 A(23,22,24) 136.5011 -DE/DX = 0.0 ! ! A55 A(21,23,22) 114.3372 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.7256 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -179.4539 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 59.3068 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.0125 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.7158 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -178.9551 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.3133 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.585 -DE/DX = 0.0 ! ! D9 D(6,1,2,18) -61.6543 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0289 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.3807 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.0867 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.4398 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0302 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5024 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.0272 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5632 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0305 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -62.4338 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.573 -DE/DX = 0.0 ! ! D21 D(1,2,9,22) 176.8323 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 57.6109 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -179.3823 -DE/DX = 0.0 ! ! D24 D(14,2,9,22) -63.123 -DE/DX = 0.0 ! ! D25 D(18,2,9,10) 178.604 -DE/DX = 0.0 ! ! D26 D(18,2,9,11) -58.3892 -DE/DX = 0.0 ! ! D27 D(18,2,9,22) 57.8701 -DE/DX = 0.0 ! ! D28 D(1,2,18,15) -59.3609 -DE/DX = 0.0 ! ! D29 D(1,2,18,19) 177.9309 -DE/DX = 0.0 ! ! D30 D(1,2,18,20) 61.3512 -DE/DX = 0.0 ! ! D31 D(9,2,18,15) 58.6735 -DE/DX = 0.0 ! ! D32 D(9,2,18,19) -64.0347 -DE/DX = 0.0 ! ! D33 D(9,2,18,20) 179.3856 -DE/DX = 0.0 ! ! D34 D(14,2,18,15) 178.9153 -DE/DX = 0.0 ! ! D35 D(14,2,18,19) 56.2071 -DE/DX = 0.0 ! ! D36 D(14,2,18,20) -60.3727 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 60.7608 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -60.9771 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -178.2779 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 179.4876 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 57.7497 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -59.5511 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -59.2737 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) 178.9885 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 61.6877 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -60.5486 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 62.4554 -DE/DX = 0.0 ! ! D48 D(4,3,11,21) -176.8107 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 179.4093 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) -57.5867 -DE/DX = 0.0 ! ! D51 D(13,3,11,21) 63.1472 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 58.4132 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -178.5827 -DE/DX = 0.0 ! ! D54 D(15,3,11,21) -57.8488 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -177.8961 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) -61.3146 -DE/DX = 0.0 ! ! D57 D(4,3,15,18) 59.3966 -DE/DX = 0.0 ! ! D58 D(11,3,15,16) 64.0719 -DE/DX = 0.0 ! ! D59 D(11,3,15,17) -179.3465 -DE/DX = 0.0 ! ! D60 D(11,3,15,18) -58.6353 -DE/DX = 0.0 ! ! D61 D(13,3,15,16) -56.1734 -DE/DX = 0.0 ! ! D62 D(13,3,15,17) 60.4081 -DE/DX = 0.0 ! ! D63 D(13,3,15,18) -178.8807 -DE/DX = 0.0 ! ! D64 D(2,9,11,3) -0.0221 -DE/DX = 0.0 ! ! D65 D(2,9,11,12) -122.3846 -DE/DX = 0.0 ! ! D66 D(2,9,11,21) 119.7109 -DE/DX = 0.0 ! ! D67 D(10,9,11,3) 122.3431 -DE/DX = 0.0 ! ! D68 D(10,9,11,12) -0.0194 -DE/DX = 0.0 ! ! D69 D(10,9,11,21) -117.9239 -DE/DX = 0.0 ! ! D70 D(22,9,11,3) -119.7478 -DE/DX = 0.0 ! ! D71 D(22,9,11,12) 117.8897 -DE/DX = 0.0 ! ! D72 D(22,9,11,21) -0.0147 -DE/DX = 0.0 ! ! D73 D(2,9,22,23) -143.9616 -DE/DX = 0.0 ! ! D74 D(2,9,22,24) 38.595 -DE/DX = 0.0 ! ! D75 D(10,9,22,23) 94.4204 -DE/DX = 0.0 ! ! D76 D(10,9,22,24) -83.023 -DE/DX = 0.0 ! ! D77 D(11,9,22,23) -25.2124 -DE/DX = 0.0 ! ! D78 D(11,9,22,24) 157.3442 -DE/DX = 0.0 ! ! D79 D(3,11,21,23) 143.9884 -DE/DX = 0.0 ! ! D80 D(3,11,21,25) -38.5703 -DE/DX = 0.0 ! ! D81 D(9,11,21,23) 25.2349 -DE/DX = 0.0 ! ! D82 D(9,11,21,25) -157.3237 -DE/DX = 0.0 ! ! D83 D(12,11,21,23) -94.3936 -DE/DX = 0.0 ! ! D84 D(12,11,21,25) 83.0478 -DE/DX = 0.0 ! ! D85 D(3,15,18,2) -0.03 -DE/DX = 0.0 ! ! D86 D(3,15,18,19) 121.8847 -DE/DX = 0.0 ! ! D87 D(3,15,18,20) -119.6123 -DE/DX = 0.0 ! ! D88 D(16,15,18,2) -121.9441 -DE/DX = 0.0 ! ! D89 D(16,15,18,19) -0.0294 -DE/DX = 0.0 ! ! D90 D(16,15,18,20) 118.4735 -DE/DX = 0.0 ! ! D91 D(17,15,18,2) 119.5501 -DE/DX = 0.0 ! ! D92 D(17,15,18,19) -118.5353 -DE/DX = 0.0 ! ! D93 D(17,15,18,20) -0.0323 -DE/DX = 0.0 ! ! D94 D(11,21,23,22) -49.2306 -DE/DX = 0.0 ! ! D95 D(25,21,23,22) 133.7122 -DE/DX = 0.0 ! ! D96 D(9,22,23,21) 49.2218 -DE/DX = 0.0 ! ! D97 D(24,22,23,21) -133.7186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869136 0.128489 0.496301 2 6 0 0.598366 0.268152 0.046266 3 6 0 -0.580366 2.601098 -0.023332 4 6 0 -1.574681 1.524585 0.454236 5 1 0 -1.386101 -0.576420 -0.144949 6 1 0 -0.890070 -0.274066 1.502035 7 1 0 -2.432725 1.495351 -0.207777 8 1 0 -1.935821 1.794031 1.439611 9 6 0 0.590676 0.800022 -1.396133 10 1 0 0.104609 0.093208 -2.053996 11 6 0 -0.122155 2.211594 -1.438176 12 1 0 -0.963269 2.208333 -2.117255 13 1 0 -1.055999 3.571920 -0.066470 14 1 0 1.098063 -0.691367 0.060713 15 6 0 0.616287 2.642929 0.943785 16 1 0 1.305429 3.420316 0.641552 17 1 0 0.251359 2.908759 1.928712 18 6 0 1.319346 1.252090 0.984941 19 1 0 2.360791 1.332202 0.702841 20 1 0 1.293800 0.847771 1.989823 21 6 0 0.951523 3.205495 -1.973686 22 6 0 2.040323 1.049086 -1.909818 23 6 0 1.720840 2.218913 -2.682573 24 8 0 3.019750 0.378647 -1.703556 25 8 0 0.989289 4.400085 -1.822567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541298 0.000000 3 C 2.543070 2.614744 0.000000 4 C 1.564816 2.543069 1.541303 0.000000 5 H 1.084136 2.165173 3.280338 2.192900 0.000000 6 H 1.083508 2.151443 3.269439 2.191283 1.746431 7 H 2.192909 3.279949 2.165163 1.084138 2.321983 8 H 2.191274 3.269835 2.151469 1.083506 2.903801 9 C 2.482603 1.537355 2.549470 2.938985 2.714351 10 H 2.730099 2.164603 3.298833 3.340672 2.512982 11 C 2.939304 2.549448 1.537352 2.482546 3.323103 12 H 3.341450 3.299065 2.164576 2.730184 3.438550 13 H 3.494116 3.696555 1.081935 2.175258 4.162193 14 H 2.175264 1.081935 3.696554 3.494119 2.495312 15 C 2.954511 2.538784 1.539170 2.508125 3.944503 16 H 3.947905 3.284880 2.160882 3.453103 4.882296 17 H 3.322230 3.261414 2.144038 2.724782 4.373536 18 C 2.508127 1.539173 2.538767 2.954876 3.455364 19 H 3.453116 2.160887 3.284483 3.948007 4.289613 20 H 2.725118 2.144062 3.261817 3.323295 3.710451 21 C 4.345527 3.582305 2.552618 3.886125 4.807457 22 C 3.886111 2.552520 3.582677 4.345469 4.182990 23 C 4.602510 3.537228 3.537397 4.602405 4.889428 24 O 4.474973 2.989513 4.552282 5.203657 4.770003 25 O 5.203598 4.551728 2.989551 4.475073 5.763895 6 7 8 9 10 6 H 0.000000 7 H 2.904148 0.000000 8 H 2.318300 1.746428 0.000000 9 C 3.427193 3.322142 3.925899 0.000000 10 H 3.710746 3.436945 4.388786 1.081032 0.000000 11 C 3.925944 2.713967 3.427156 1.581908 2.217705 12 H 4.389410 2.512717 3.710633 2.217680 2.370257 13 H 4.156844 2.495492 2.490634 3.487544 4.171176 14 H 2.490828 4.161765 4.157285 2.145712 2.464651 15 C 3.330108 3.455359 2.734908 2.978621 3.968575 16 H 4.382820 4.289597 3.713139 3.395434 4.447201 17 H 3.408121 3.710339 2.503116 3.951772 4.879634 18 C 2.734604 3.944589 3.331146 2.530778 3.471848 19 H 3.713072 4.881970 4.383718 2.796822 3.771686 20 H 2.503148 4.374448 3.410072 3.458521 4.282058 21 C 5.251613 4.182840 4.688238 2.500016 3.226459 22 C 4.688142 4.806688 5.251983 1.558005 2.163672 23 C 5.526549 4.888789 5.526671 2.223837 2.743344 24 O 5.097896 5.763147 6.036596 2.484444 2.949971 25 O 6.035947 4.770241 5.097998 3.647080 4.402886 11 12 13 14 15 11 C 0.000000 12 H 1.081033 0.000000 13 H 2.145723 2.464485 0.000000 14 H 3.487518 4.171438 4.778261 0.000000 15 C 2.530827 3.471863 2.163373 3.482737 0.000000 16 H 2.797190 3.771857 2.469944 4.157681 1.081939 17 H 3.458538 4.282028 2.475827 4.143337 1.083476 18 C 2.978265 3.968419 3.482720 2.163375 1.558980 19 H 3.394452 4.446338 4.157239 2.470150 2.195303 20 H 3.951724 4.879916 4.143777 2.475627 2.185363 21 C 1.558010 2.163647 2.793185 4.398384 2.990067 22 C 2.500036 3.226213 4.398844 2.792851 3.565286 23 C 2.223783 2.743017 4.047896 4.047617 3.814486 24 O 3.647148 4.402651 5.430357 2.819655 4.232260 25 O 2.484463 2.950101 2.820095 5.429683 3.298398 16 17 18 19 20 16 H 0.000000 17 H 1.740556 0.000000 18 C 2.195293 2.185372 0.000000 19 H 2.340463 2.904823 1.081946 0.000000 20 H 2.904472 2.310431 1.083474 1.740536 0.000000 21 C 2.647804 3.975801 3.564345 3.557957 4.624437 22 C 3.559816 4.625266 2.990091 2.647421 3.975553 23 C 3.558897 4.888682 3.814001 3.557643 4.888117 24 O 4.205970 5.220999 3.298832 2.671000 4.103661 25 O 2.670538 4.103741 4.230946 4.203643 5.219768 21 22 23 24 25 21 C 0.000000 22 C 2.416540 0.000000 23 C 1.437955 1.437956 0.000000 24 O 3.513062 1.204703 2.456058 0.000000 25 O 1.204703 3.513045 2.456072 4.506540 0.000000 Stoichiometry C11H12O2 Framework group C1[X(C11H12O2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253048 0.783123 -0.654251 2 6 0 0.960672 1.307508 0.001785 3 6 0 0.961413 -1.307236 0.000942 4 6 0 2.253297 -0.781693 -0.655148 5 1 0 2.332813 1.162294 -1.666782 6 1 0 3.104609 1.159689 -0.100148 7 1 0 2.332648 -1.159689 -1.668152 8 1 0 3.105275 -1.158610 -0.101928 9 6 0 -0.223169 0.791033 -0.832022 10 1 0 -0.174266 1.185378 -1.837374 11 6 0 -0.222907 -0.790875 -0.832250 12 1 0 -0.174213 -1.184879 -1.837746 13 1 0 0.942176 -2.389000 0.000040 14 1 0 0.940809 2.389261 0.001588 15 6 0 0.881748 -0.779851 1.444744 16 1 0 -0.002426 -1.171242 1.930173 17 1 0 1.736885 -1.155261 1.994042 18 6 0 0.880856 0.779128 1.445218 19 1 0 -0.004017 1.169221 1.930433 20 1 0 1.735255 1.155169 1.995228 21 6 0 -1.581779 -1.208489 -0.194709 22 6 0 -1.582329 1.208051 -0.194717 23 6 0 -2.280852 -0.000379 -0.540373 24 8 0 -1.855263 2.253004 0.339035 25 8 0 -1.854180 -2.253536 0.339129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2002953 0.9249733 0.6817607 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.47482 -20.47476 -11.31872 -11.31791 -11.27422 Alpha occ. eigenvalues -- -11.22292 -11.22252 -11.19678 -11.19570 -11.18187 Alpha occ. eigenvalues -- -11.18153 -11.17461 -11.17427 -1.42884 -1.42418 Alpha occ. eigenvalues -- -1.21210 -1.13672 -1.06390 -1.02328 -0.99476 Alpha occ. eigenvalues -- -0.94012 -0.86033 -0.83210 -0.81166 -0.73170 Alpha occ. eigenvalues -- -0.71857 -0.70519 -0.67864 -0.67013 -0.65733 Alpha occ. eigenvalues -- -0.61607 -0.60920 -0.60049 -0.58397 -0.55708 Alpha occ. eigenvalues -- -0.55247 -0.53193 -0.53024 -0.52471 -0.51926 Alpha occ. eigenvalues -- -0.50421 -0.47130 -0.45622 -0.43804 -0.43491 Alpha occ. eigenvalues -- -0.38434 -0.37761 Alpha virt. eigenvalues -- 0.02121 0.14683 0.17735 0.22811 0.25961 Alpha virt. eigenvalues -- 0.27800 0.30158 0.30275 0.31645 0.32245 Alpha virt. eigenvalues -- 0.34083 0.34458 0.34796 0.35414 0.36061 Alpha virt. eigenvalues -- 0.37421 0.37614 0.38952 0.40578 0.41627 Alpha virt. eigenvalues -- 0.43797 0.44622 0.47460 0.48029 0.52547 Alpha virt. eigenvalues -- 0.54855 0.57703 0.59235 0.62442 0.63651 Alpha virt. eigenvalues -- 0.83413 0.87676 0.94528 0.96050 0.96796 Alpha virt. eigenvalues -- 0.97865 0.99002 0.99916 1.00983 1.02219 Alpha virt. eigenvalues -- 1.02867 1.03628 1.03963 1.06071 1.06219 Alpha virt. eigenvalues -- 1.08113 1.08794 1.10172 1.12330 1.14281 Alpha virt. eigenvalues -- 1.15349 1.20043 1.20056 1.23387 1.25429 Alpha virt. eigenvalues -- 1.25951 1.28632 1.30445 1.30644 1.31224 Alpha virt. eigenvalues -- 1.33161 1.35198 1.37690 1.38493 1.39997 Alpha virt. eigenvalues -- 1.40547 1.43613 1.44509 1.48111 1.52442 Alpha virt. eigenvalues -- 1.57691 1.59057 1.62884 1.63267 1.73070 Alpha virt. eigenvalues -- 1.82011 1.87207 1.91971 1.92374 1.93969 Alpha virt. eigenvalues -- 1.97732 1.99543 2.03493 2.11636 2.17438 Alpha virt. eigenvalues -- 2.22211 2.38015 2.42808 2.51285 2.81851 Alpha virt. eigenvalues -- 2.89440 3.38532 3.71712 3.76103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.481168 0.254848 -0.061255 0.219917 0.394136 0.395982 2 C 0.254848 5.681214 -0.072447 -0.061252 -0.044560 -0.044647 3 C -0.061255 -0.072447 5.681177 0.254861 0.003050 0.003093 4 C 0.219917 -0.061252 0.254861 5.481189 -0.040835 -0.039533 5 H 0.394136 -0.044560 0.003050 -0.040835 0.494814 -0.022865 6 H 0.395982 -0.044647 0.003093 -0.039533 -0.022865 0.483670 7 H -0.040838 0.003048 -0.044567 0.394135 -0.004098 0.001765 8 H -0.039530 0.003094 -0.044637 0.395980 0.001763 -0.004452 9 C -0.105848 0.171150 -0.041236 0.003856 -0.001862 0.004569 10 H -0.002379 -0.030787 0.001470 0.000102 0.002249 0.000012 11 C 0.003874 -0.041241 0.171152 -0.105869 0.000383 -0.000213 12 H 0.000102 0.001471 -0.030789 -0.002377 -0.000065 0.000003 13 H 0.002708 -0.000394 0.412102 -0.033101 -0.000044 -0.000043 14 H -0.033098 0.412096 -0.000394 0.002708 -0.001578 -0.001737 15 C 0.006504 -0.063892 0.241668 -0.100361 -0.000238 0.000124 16 H -0.000195 0.002872 -0.041072 0.003579 0.000001 0.000003 17 H 0.000179 0.003367 -0.044522 -0.001937 0.000004 -0.000082 18 C -0.100362 0.241683 -0.063895 0.006521 0.003812 -0.001714 19 H 0.003580 -0.041083 0.002871 -0.000195 -0.000048 -0.000018 20 H -0.001931 -0.044512 0.003368 0.000178 -0.000015 0.002436 21 C -0.000325 0.003462 -0.054761 0.004457 0.000004 0.000002 22 C 0.004456 -0.054777 0.003459 -0.000325 -0.000016 -0.000060 23 C -0.000118 0.002088 0.002091 -0.000118 -0.000002 0.000000 24 O 0.000025 0.004923 -0.000021 0.000000 0.000000 0.000000 25 O 0.000000 -0.000021 0.004927 0.000025 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040838 -0.039530 -0.105848 -0.002379 0.003874 0.000102 2 C 0.003048 0.003094 0.171150 -0.030787 -0.041241 0.001471 3 C -0.044567 -0.044637 -0.041236 0.001470 0.171152 -0.030789 4 C 0.394135 0.395980 0.003856 0.000102 -0.105869 -0.002377 5 H -0.004098 0.001763 -0.001862 0.002249 0.000383 -0.000065 6 H 0.001765 -0.004452 0.004569 0.000012 -0.000213 0.000003 7 H 0.494841 -0.022866 0.000384 -0.000065 -0.001867 0.002250 8 H -0.022866 0.483652 -0.000213 0.000003 0.004568 0.000012 9 C 0.000384 -0.000213 6.245916 0.391047 0.042193 -0.031888 10 H -0.000065 0.000003 0.391047 0.404693 -0.031882 -0.001424 11 C -0.001867 0.004568 0.042193 -0.031882 6.245949 0.391043 12 H 0.002250 0.000012 -0.031888 -0.001424 0.391043 0.404694 13 H -0.001576 -0.001738 0.003116 -0.000030 -0.046415 -0.001164 14 H -0.000044 -0.000043 -0.046424 -0.001162 0.003117 -0.000030 15 C 0.003813 -0.001710 0.003903 -0.000135 -0.092594 0.002797 16 H -0.000048 -0.000018 0.000556 -0.000001 -0.004477 -0.000012 17 H -0.000015 0.002436 -0.000263 0.000001 0.004201 -0.000031 18 C -0.000238 0.000123 -0.092628 0.002798 0.003881 -0.000135 19 H 0.000001 0.000003 -0.004480 -0.000012 0.000559 -0.000001 20 H 0.000004 -0.000082 0.004200 -0.000031 -0.000263 0.000001 21 C -0.000016 -0.000060 -0.037921 0.002275 0.105188 -0.030060 22 C 0.000004 0.000002 0.105187 -0.030057 -0.037882 0.002274 23 C -0.000002 0.000000 -0.190719 0.000218 -0.190786 0.000215 24 O 0.000000 0.000000 -0.070986 0.000020 0.002337 -0.000012 25 O 0.000000 0.000000 0.002337 -0.000012 -0.070981 0.000021 13 14 15 16 17 18 1 C 0.002708 -0.033098 0.006504 -0.000195 0.000179 -0.100362 2 C -0.000394 0.412096 -0.063892 0.002872 0.003367 0.241683 3 C 0.412102 -0.000394 0.241668 -0.041072 -0.044522 -0.063895 4 C -0.033101 0.002708 -0.100361 0.003579 -0.001937 0.006521 5 H -0.000044 -0.001578 -0.000238 0.000001 0.000004 0.003812 6 H -0.000043 -0.001737 0.000124 0.000003 -0.000082 -0.001714 7 H -0.001576 -0.000044 0.003813 -0.000048 -0.000015 -0.000238 8 H -0.001738 -0.000043 -0.001710 -0.000018 0.002436 0.000123 9 C 0.003116 -0.046424 0.003903 0.000556 -0.000263 -0.092628 10 H -0.000030 -0.001162 -0.000135 -0.000001 0.000001 0.002798 11 C -0.046415 0.003117 -0.092594 -0.004477 0.004201 0.003881 12 H -0.001164 -0.000030 0.002797 -0.000012 -0.000031 -0.000135 13 H 0.442228 0.000007 -0.034356 -0.001443 -0.001913 0.002825 14 H 0.000007 0.442213 0.002825 -0.000045 -0.000051 -0.034355 15 C -0.034356 0.002825 5.527333 0.387779 0.395213 0.211948 16 H -0.001443 -0.000045 0.387779 0.466560 -0.021124 -0.038405 17 H -0.001913 -0.000051 0.395213 -0.021124 0.482969 -0.040049 18 C 0.002825 -0.034355 0.211948 -0.038405 -0.040049 5.527324 19 H -0.000045 -0.001440 -0.038413 -0.003444 0.001632 0.387789 20 H -0.000051 -0.001916 -0.040045 0.001629 -0.004544 0.395216 21 C -0.001034 -0.000119 -0.008063 0.005413 -0.000027 0.001931 22 C -0.000118 -0.001034 0.001929 -0.000316 0.000001 -0.008057 23 C 0.000399 0.000400 0.000455 -0.000348 -0.000001 0.000459 24 O 0.000000 0.003206 0.000031 0.000005 0.000000 -0.003292 25 O 0.003199 0.000000 -0.003296 0.004542 0.000005 0.000031 19 20 21 22 23 24 1 C 0.003580 -0.001931 -0.000325 0.004456 -0.000118 0.000025 2 C -0.041083 -0.044512 0.003462 -0.054777 0.002088 0.004923 3 C 0.002871 0.003368 -0.054761 0.003459 0.002091 -0.000021 4 C -0.000195 0.000178 0.004457 -0.000325 -0.000118 0.000000 5 H -0.000048 -0.000015 0.000004 -0.000016 -0.000002 0.000000 6 H -0.000018 0.002436 0.000002 -0.000060 0.000000 0.000000 7 H 0.000001 0.000004 -0.000016 0.000004 -0.000002 0.000000 8 H 0.000003 -0.000082 -0.000060 0.000002 0.000000 0.000000 9 C -0.004480 0.004200 -0.037921 0.105187 -0.190719 -0.070986 10 H -0.000012 -0.000031 0.002275 -0.030057 0.000218 0.000020 11 C 0.000559 -0.000263 0.105188 -0.037882 -0.190786 0.002337 12 H -0.000001 0.000001 -0.030060 0.002274 0.000215 -0.000012 13 H -0.000045 -0.000051 -0.001034 -0.000118 0.000399 0.000000 14 H -0.001440 -0.001916 -0.000119 -0.001034 0.000400 0.003206 15 C -0.038413 -0.040045 -0.008063 0.001929 0.000455 0.000031 16 H -0.003444 0.001629 0.005413 -0.000316 -0.000348 0.000005 17 H 0.001632 -0.004544 -0.000027 0.000001 -0.000001 0.000000 18 C 0.387789 0.395216 0.001931 -0.008057 0.000459 -0.003292 19 H 0.466632 -0.021127 -0.000317 0.005415 -0.000351 0.004531 20 H -0.021127 0.482934 0.000001 -0.000027 -0.000001 0.000005 21 C -0.000317 0.000001 4.928779 -0.099832 0.101699 0.000627 22 C 0.005415 -0.000027 -0.099832 4.928755 0.101680 0.574891 23 C -0.000351 -0.000001 0.101699 0.101680 6.250287 -0.078519 24 O 0.004531 0.000005 0.000627 0.574891 -0.078519 8.133555 25 O 0.000005 0.000000 0.574891 0.000627 -0.078517 0.000000 25 1 C 0.000000 2 C -0.000021 3 C 0.004927 4 C 0.000025 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002337 10 H -0.000012 11 C -0.070981 12 H 0.000021 13 H 0.003199 14 H 0.000000 15 C -0.003296 16 H 0.004542 17 H 0.000005 18 C 0.000031 19 H 0.000005 20 H 0.000000 21 C 0.574891 22 C 0.000627 23 C -0.078517 24 O 0.000000 25 O 8.133540 Mulliken atomic charges: 1 1 C -0.381602 2 C -0.285705 3 C -0.285693 4 C -0.381604 5 H 0.216011 6 H 0.223705 7 H 0.215994 8 H 0.223712 9 C -0.353946 10 H 0.293089 11 C -0.353973 12 H 0.293105 13 H 0.256882 14 H 0.256898 15 C -0.403222 16 H 0.238008 17 H 0.224552 18 C -0.403212 19 H 0.237958 20 H 0.224573 21 C 0.503808 22 C 0.503824 23 C 0.079487 24 O -0.571326 25 O -0.571322 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058114 2 C -0.028807 3 C -0.028812 4 C 0.058102 9 C -0.060856 11 C -0.060868 15 C 0.059338 18 C 0.059318 21 C 0.503808 22 C 0.503824 23 C 0.079487 24 O -0.571326 25 O -0.571322 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.059611 2 C 0.092290 3 C 0.092312 4 C 0.059592 5 H -0.023253 6 H -0.024272 7 H -0.023258 8 H -0.024267 9 C -0.087974 10 H 0.023736 11 C -0.088011 12 H 0.023740 13 H -0.009326 14 H -0.009295 15 C 0.038018 16 H 0.003269 17 H -0.014185 18 C 0.038042 19 H 0.003190 20 H -0.014178 21 C 0.875936 22 C 0.876009 23 C -0.422669 24 O -0.722544 25 O -0.722515 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012086 2 C 0.082995 3 C 0.082986 4 C 0.012067 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.064239 10 H 0.000000 11 C -0.064271 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.027102 16 H 0.000000 17 H 0.000000 18 C 0.027055 19 H 0.000000 20 H 0.000000 21 C 0.875936 22 C 0.876009 23 C -0.422669 24 O -0.722544 25 O -0.722515 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1874.9218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0661 Y= 0.0007 Z= -1.3416 Tot= 4.2817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.9264 YY= -91.1477 ZZ= -76.0311 XY= 0.0029 XZ= 0.4916 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4420 YY= -7.7793 ZZ= 7.3373 XY= 0.0029 XZ= 0.4916 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.3577 YYY= 0.0141 ZZZ= 2.3486 XYY= 32.8346 XXY= -0.0158 XXZ= 8.9041 XZZ= 3.9392 YZZ= 0.0024 YYZ= -10.5141 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1239.4218 YYYY= -911.8417 ZZZZ= -404.1545 XXXY= 0.0257 XXXZ= -18.7011 YYYX= -0.0095 YYYZ= 0.0103 ZZZX= -18.6776 ZZZY= -0.0043 XXYY= -400.2464 XXZZ= -284.7194 YYZZ= -200.8379 XXYZ= -0.0118 YYXZ= 18.9844 ZZXY= 0.0018 N-N= 8.254210402915D+02 E-N=-2.981881106004D+03 KE= 5.691506962497D+02 Exact polarizability: 100.753 -0.003 104.362 -1.351 0.000 80.389 Approx polarizability: 89.198 -0.005 104.276 -1.489 -0.001 79.193 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -0.9259 -0.4276 -0.0008 -0.0006 -0.0003 1.0105 Low frequencies --- 37.1352 125.2546 182.3584 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 -- 37.1352 125.2546 182.3584 Red. masses -- 3.5535 13.7418 4.5042 Frc consts -- 0.0029 0.1270 0.0883 IR Inten -- 0.3948 1.9589 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.12 -0.03 0.00 0.00 -0.02 0.09 0.05 2 6 0.04 0.03 -0.09 -0.03 0.00 0.01 -0.09 0.00 -0.05 3 6 -0.04 0.03 0.09 -0.03 0.00 0.01 0.09 0.00 0.05 4 6 0.01 -0.05 0.12 -0.03 0.00 0.00 0.02 0.09 -0.05 5 1 -0.11 -0.21 -0.19 -0.04 0.00 0.00 0.09 0.16 0.09 6 1 0.04 0.05 -0.26 -0.03 0.00 0.00 -0.09 0.07 0.18 7 1 0.11 -0.21 0.19 -0.04 0.00 0.00 -0.09 0.16 -0.09 8 1 -0.03 0.05 0.26 -0.03 0.00 0.00 0.09 0.07 -0.18 9 6 -0.01 0.01 0.00 -0.04 0.00 0.02 -0.02 -0.13 -0.07 10 1 -0.09 0.00 0.00 -0.07 0.00 0.02 -0.03 -0.20 -0.10 11 6 0.01 0.01 0.00 -0.04 0.00 0.02 0.02 -0.13 0.07 12 1 0.09 0.00 0.00 -0.07 0.00 0.02 0.03 -0.20 0.10 13 1 -0.07 0.03 0.16 -0.03 0.00 0.00 0.21 0.00 0.10 14 1 0.07 0.03 -0.16 -0.03 0.00 0.00 -0.21 0.00 -0.10 15 6 -0.10 0.13 0.05 -0.03 0.00 0.01 0.13 0.06 0.03 16 1 -0.20 0.28 -0.01 -0.03 0.00 0.01 0.22 -0.06 0.12 17 1 -0.21 0.05 0.16 -0.04 0.00 0.01 0.23 0.22 -0.02 18 6 0.10 0.13 -0.05 -0.03 0.00 0.01 -0.13 0.06 -0.03 19 1 0.20 0.28 0.01 -0.03 0.00 0.01 -0.22 -0.06 -0.12 20 1 0.21 0.05 -0.16 -0.04 0.00 0.01 -0.23 0.22 0.02 21 6 -0.01 -0.03 -0.08 0.01 -0.14 0.10 -0.02 -0.03 -0.01 22 6 0.01 -0.03 0.08 0.01 0.14 0.10 0.02 -0.03 0.01 23 6 0.00 0.00 0.00 0.16 0.00 0.62 0.00 0.04 0.00 24 8 0.03 -0.07 0.17 0.04 0.37 -0.34 0.24 -0.01 0.09 25 8 -0.03 -0.07 -0.17 0.04 -0.37 -0.34 -0.24 -0.01 -0.09 4 5 6 A A A Frequencies -- 195.1470 213.8701 288.3613 Red. masses -- 5.5265 2.3073 2.4004 Frc consts -- 0.1240 0.0622 0.1176 IR Inten -- 6.1975 0.5249 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.08 -0.10 0.09 -0.11 0.05 0.09 0.08 2 6 0.06 0.00 0.08 -0.06 -0.02 0.03 0.02 0.03 0.03 3 6 0.06 0.00 0.08 0.06 -0.02 -0.03 -0.02 0.03 -0.03 4 6 -0.01 0.00 -0.08 0.10 0.09 0.11 -0.05 0.09 -0.08 5 1 -0.15 0.00 -0.09 -0.34 -0.04 -0.18 0.18 0.19 0.12 6 1 0.06 0.00 -0.20 -0.04 0.28 -0.32 0.01 -0.02 0.21 7 1 -0.15 0.00 -0.09 0.34 -0.04 0.17 -0.18 0.20 -0.12 8 1 0.06 0.00 -0.20 0.04 0.27 0.32 -0.01 -0.02 -0.21 9 6 0.02 0.00 0.15 -0.02 -0.05 0.00 0.03 -0.03 0.02 10 1 0.05 -0.04 0.14 0.00 -0.03 0.01 0.05 -0.03 0.02 11 6 0.02 0.00 0.15 0.02 -0.05 0.00 -0.03 -0.03 -0.02 12 1 0.05 0.04 0.14 0.00 -0.03 -0.01 -0.05 -0.03 -0.02 13 1 0.07 -0.01 0.09 0.13 -0.02 -0.09 0.05 0.03 -0.02 14 1 0.07 0.01 0.09 -0.13 -0.02 0.09 -0.05 0.03 0.02 15 6 0.24 0.00 0.09 -0.05 -0.10 -0.02 -0.14 0.03 -0.03 16 1 0.28 0.01 0.19 -0.13 -0.05 -0.12 -0.30 0.17 -0.20 17 1 0.30 -0.01 -0.01 -0.14 -0.17 0.07 -0.32 -0.15 0.12 18 6 0.24 0.00 0.09 0.05 -0.10 0.02 0.14 0.03 0.03 19 1 0.28 -0.01 0.19 0.13 -0.05 0.12 0.30 0.17 0.20 20 1 0.30 0.01 -0.01 0.13 -0.17 -0.07 0.32 -0.15 -0.12 21 6 -0.07 0.00 -0.02 0.02 0.01 0.00 -0.06 -0.05 0.03 22 6 -0.07 0.00 -0.02 -0.02 0.01 0.00 0.06 -0.05 -0.03 23 6 -0.01 0.00 -0.14 0.00 0.02 0.00 0.00 -0.05 0.00 24 8 -0.21 0.02 -0.12 0.06 0.05 -0.04 0.06 -0.04 -0.05 25 8 -0.21 -0.02 -0.12 -0.06 0.05 0.04 -0.06 -0.04 0.05 7 8 9 A A A Frequencies -- 328.9106 393.0835 396.0142 Red. masses -- 5.2728 3.1040 3.3327 Frc consts -- 0.3361 0.2826 0.3079 IR Inten -- 8.4526 3.4176 1.8108 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.07 0.05 0.00 0.13 0.01 0.04 -0.07 2 6 0.09 0.00 -0.11 -0.05 0.00 -0.05 0.10 0.06 0.05 3 6 0.09 0.00 -0.11 -0.05 0.00 -0.05 -0.10 0.06 -0.05 4 6 0.20 0.00 0.07 0.05 0.00 0.13 -0.01 0.04 0.07 5 1 0.40 0.01 0.09 0.28 0.01 0.15 -0.21 -0.06 -0.13 6 1 0.08 0.00 0.25 -0.08 -0.01 0.33 0.14 0.10 -0.30 7 1 0.40 -0.01 0.09 0.28 -0.01 0.15 0.21 -0.06 0.13 8 1 0.08 0.00 0.25 -0.08 0.00 0.33 -0.14 0.10 0.30 9 6 0.01 0.03 -0.04 -0.07 -0.03 -0.04 0.08 0.10 0.04 10 1 -0.08 0.01 -0.06 -0.09 0.00 -0.03 0.12 0.10 0.04 11 6 0.01 -0.03 -0.04 -0.07 0.03 -0.04 -0.08 0.10 -0.04 12 1 -0.08 -0.01 -0.06 -0.09 0.00 -0.03 -0.12 0.10 -0.04 13 1 0.12 -0.01 -0.12 -0.07 0.01 -0.06 -0.10 0.06 -0.09 14 1 0.12 0.01 -0.12 -0.07 -0.01 -0.06 0.10 0.06 0.09 15 6 -0.02 0.00 -0.13 0.14 0.00 -0.03 0.06 0.00 -0.03 16 1 -0.06 0.00 -0.20 0.23 0.00 0.14 0.20 -0.09 0.14 17 1 -0.07 0.00 -0.04 0.25 0.00 -0.20 0.22 0.06 -0.23 18 6 -0.02 0.00 -0.13 0.14 0.00 -0.03 -0.06 0.00 0.03 19 1 -0.06 0.00 -0.20 0.23 0.00 0.14 -0.20 -0.09 -0.14 20 1 -0.07 0.00 -0.04 0.25 0.00 -0.20 -0.22 0.06 0.23 21 6 -0.04 -0.03 0.07 -0.06 0.03 -0.01 -0.17 -0.04 0.09 22 6 -0.04 0.03 0.07 -0.06 -0.03 -0.01 0.17 -0.04 -0.09 23 6 0.11 0.00 0.13 -0.25 0.00 0.03 0.00 -0.06 0.00 24 8 -0.25 -0.02 0.06 0.06 0.01 -0.04 0.07 -0.10 -0.03 25 8 -0.25 0.02 0.06 0.06 -0.01 -0.04 -0.07 -0.10 0.03 10 11 12 A A A Frequencies -- 480.3144 509.4869 568.9234 Red. masses -- 4.3804 5.6448 7.7157 Frc consts -- 0.5954 0.8633 1.4714 IR Inten -- 7.4155 1.6154 8.2311 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 -0.09 0.06 0.10 -0.05 0.03 0.00 0.02 2 6 0.13 -0.01 0.00 0.01 -0.01 -0.15 0.00 0.05 -0.06 3 6 0.13 0.01 0.00 -0.01 -0.01 0.15 0.00 -0.05 -0.06 4 6 0.13 0.01 -0.09 -0.06 0.10 0.05 0.03 0.00 0.02 5 1 0.03 0.01 -0.09 0.22 0.07 -0.05 0.20 0.01 0.04 6 1 0.17 0.02 -0.16 -0.01 0.08 0.08 -0.05 -0.03 0.17 7 1 0.03 -0.01 -0.09 -0.22 0.07 0.05 0.20 -0.01 0.04 8 1 0.17 -0.02 -0.16 0.01 0.08 -0.08 -0.05 0.03 0.17 9 6 0.02 -0.05 0.13 0.04 0.06 -0.20 -0.10 0.01 0.21 10 1 -0.05 -0.06 0.11 0.10 -0.17 -0.29 -0.25 -0.13 0.14 11 6 0.02 0.05 0.13 -0.04 0.06 0.20 -0.10 -0.01 0.21 12 1 -0.05 0.06 0.11 -0.10 -0.17 0.29 -0.25 0.13 0.14 13 1 0.15 0.01 -0.02 0.03 -0.01 -0.07 0.01 -0.05 -0.09 14 1 0.15 -0.01 -0.02 -0.03 -0.01 0.07 0.01 0.05 -0.09 15 6 -0.10 0.00 -0.01 -0.03 -0.18 0.14 -0.02 -0.01 -0.13 16 1 -0.24 0.01 -0.25 -0.08 -0.10 0.10 -0.05 0.03 -0.16 17 1 -0.27 -0.01 0.24 -0.07 -0.16 0.21 -0.06 0.01 -0.05 18 6 -0.10 0.00 -0.01 0.03 -0.18 -0.14 -0.02 0.01 -0.13 19 1 -0.24 -0.01 -0.25 0.08 -0.10 -0.10 -0.05 -0.03 -0.16 20 1 -0.27 0.01 0.24 0.07 -0.16 -0.21 -0.06 -0.01 -0.05 21 6 -0.02 0.07 0.06 -0.04 0.11 0.19 -0.09 -0.13 0.10 22 6 -0.02 -0.07 0.06 0.04 0.11 -0.19 -0.09 0.13 0.10 23 6 -0.37 0.00 0.01 0.00 0.06 0.00 0.14 0.00 -0.43 24 8 0.03 0.00 -0.07 -0.07 -0.07 0.09 0.10 0.23 0.06 25 8 0.03 0.00 -0.07 0.07 -0.07 -0.09 0.10 -0.23 0.06 13 14 15 A A A Frequencies -- 598.1105 641.0700 643.3898 Red. masses -- 5.0674 7.5632 4.2550 Frc consts -- 1.0681 1.8313 1.0378 IR Inten -- 2.2683 3.0076 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 0.07 -0.17 0.03 0.09 -0.01 -0.03 -0.02 2 6 -0.15 0.01 0.09 -0.05 0.21 -0.05 -0.05 0.06 -0.09 3 6 0.15 0.01 -0.09 -0.05 -0.21 -0.05 0.05 0.06 0.09 4 6 0.15 -0.15 -0.08 -0.17 -0.03 0.09 0.01 -0.03 0.01 5 1 -0.21 -0.09 0.09 -0.01 -0.04 0.07 0.21 -0.03 0.00 6 1 -0.17 -0.08 0.04 -0.17 -0.07 0.14 -0.12 -0.06 0.16 7 1 0.21 -0.09 -0.09 -0.02 0.04 0.07 -0.21 -0.03 0.00 8 1 0.17 -0.08 -0.04 -0.17 0.07 0.14 0.12 -0.06 -0.16 9 6 -0.04 0.12 -0.07 0.09 -0.04 0.19 -0.13 0.22 0.00 10 1 0.19 0.05 -0.09 -0.09 -0.13 0.14 -0.34 0.30 0.02 11 6 0.04 0.12 0.07 0.09 0.04 0.19 0.13 0.22 -0.01 12 1 -0.19 0.05 0.09 -0.08 0.13 0.14 0.34 0.30 -0.02 13 1 -0.07 0.02 -0.01 -0.10 -0.20 -0.08 -0.11 0.06 -0.08 14 1 0.07 0.02 0.01 -0.10 0.21 -0.08 0.12 0.06 0.08 15 6 0.01 0.07 -0.09 -0.01 -0.03 -0.22 0.01 -0.10 0.10 16 1 -0.12 0.06 -0.34 0.02 0.05 -0.09 -0.03 -0.07 0.03 17 1 -0.16 0.00 0.12 0.01 0.07 -0.18 -0.02 -0.06 0.17 18 6 -0.01 0.07 0.09 -0.01 0.03 -0.22 -0.01 -0.10 -0.09 19 1 0.12 0.06 0.34 0.02 -0.05 -0.09 0.03 -0.07 -0.03 20 1 0.16 0.00 -0.12 0.01 -0.07 -0.18 0.02 -0.06 -0.17 21 6 0.04 0.05 0.22 0.17 0.17 0.13 0.02 -0.09 -0.08 22 6 -0.04 0.05 -0.22 0.17 -0.17 0.13 -0.02 -0.09 0.08 23 6 0.00 -0.03 0.00 0.06 0.00 0.03 0.00 -0.15 0.00 24 8 0.05 -0.07 0.05 -0.02 -0.13 -0.12 0.11 0.00 -0.07 25 8 -0.05 -0.07 -0.05 -0.02 0.13 -0.12 -0.11 0.00 0.07 16 17 18 A A A Frequencies -- 727.8492 741.6463 837.0575 Red. masses -- 6.0687 5.5339 4.1440 Frc consts -- 1.8942 1.7934 1.7107 IR Inten -- 2.4313 0.0007 1.3276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.04 0.16 0.01 -0.06 0.11 0.12 -0.09 2 6 0.08 0.31 0.06 0.12 0.12 0.06 -0.05 0.19 -0.04 3 6 0.08 -0.31 0.06 -0.12 0.12 -0.06 -0.05 -0.19 -0.04 4 6 -0.06 -0.06 0.04 -0.16 0.01 0.06 0.11 -0.12 -0.09 5 1 -0.13 -0.08 -0.02 0.11 -0.08 -0.09 0.25 0.15 -0.07 6 1 0.09 -0.01 -0.13 0.27 -0.10 -0.16 0.08 0.03 0.02 7 1 -0.13 0.08 -0.02 -0.11 -0.08 0.09 0.25 -0.15 -0.07 8 1 0.09 0.01 -0.13 -0.27 -0.10 0.15 0.08 -0.03 0.02 9 6 0.11 0.12 -0.04 -0.04 -0.02 -0.07 -0.08 0.02 -0.04 10 1 0.26 0.00 -0.08 0.03 -0.12 -0.10 -0.26 0.03 -0.05 11 6 0.11 -0.12 -0.04 0.04 -0.02 0.07 -0.08 -0.02 -0.04 12 1 0.26 0.00 -0.08 -0.03 -0.12 0.10 -0.26 -0.03 -0.05 13 1 0.12 -0.31 0.10 -0.09 0.11 -0.08 -0.15 -0.19 -0.11 14 1 0.12 0.31 0.10 0.09 0.11 0.08 -0.15 0.19 -0.11 15 6 0.03 -0.05 -0.07 -0.03 -0.02 -0.09 -0.04 -0.13 0.17 16 1 -0.03 0.08 -0.07 0.06 -0.07 0.04 0.04 -0.17 0.27 17 1 -0.05 0.02 0.10 0.06 -0.10 -0.30 0.06 -0.04 0.08 18 6 0.03 0.05 -0.07 0.03 -0.02 0.09 -0.04 0.13 0.17 19 1 -0.03 -0.08 -0.07 -0.06 -0.07 -0.04 0.04 0.17 0.27 20 1 -0.05 -0.02 0.10 -0.06 -0.10 0.30 0.06 0.04 0.08 21 6 -0.10 -0.12 -0.14 0.31 -0.02 0.09 -0.02 0.07 0.05 22 6 -0.10 0.12 -0.14 -0.31 -0.02 -0.09 -0.02 -0.07 0.05 23 6 -0.17 0.00 0.09 0.00 -0.15 0.00 0.09 0.00 -0.02 24 8 0.00 0.06 0.08 0.09 0.03 0.03 0.02 -0.03 -0.04 25 8 0.00 -0.06 0.08 -0.09 0.03 -0.03 0.02 0.03 -0.04 19 20 21 A A A Frequencies -- 850.4789 877.7440 884.0410 Red. masses -- 2.7612 1.9995 3.3266 Frc consts -- 1.1767 0.9076 1.5318 IR Inten -- 16.6240 3.7494 2.6522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.06 0.10 0.10 0.01 -0.05 0.05 0.02 2 6 0.02 0.01 0.00 -0.06 -0.01 0.05 0.06 -0.15 0.03 3 6 0.02 -0.01 0.00 -0.06 0.01 0.05 -0.05 -0.15 -0.03 4 6 -0.01 0.02 0.06 0.10 -0.10 0.01 0.05 0.05 -0.02 5 1 -0.28 -0.21 -0.03 -0.18 -0.07 -0.07 -0.05 0.14 0.06 6 1 0.10 0.14 -0.23 0.16 0.30 -0.22 -0.11 0.10 0.08 7 1 -0.28 0.21 -0.03 -0.18 0.07 -0.07 0.05 0.14 -0.05 8 1 0.10 -0.14 -0.23 0.16 -0.30 -0.22 0.11 0.10 -0.08 9 6 0.04 0.06 -0.13 0.01 -0.05 0.04 0.01 0.03 0.14 10 1 -0.11 0.23 -0.07 0.06 -0.09 0.03 0.17 0.17 0.21 11 6 0.04 -0.06 -0.13 0.01 0.05 0.04 -0.01 0.03 -0.14 12 1 -0.11 -0.23 -0.07 0.06 0.09 0.03 -0.17 0.17 -0.21 13 1 0.09 -0.01 0.01 -0.20 0.01 0.14 -0.07 -0.15 -0.08 14 1 0.09 0.01 0.01 -0.20 -0.01 0.14 0.07 -0.15 0.08 15 6 -0.04 0.00 0.01 -0.05 0.06 -0.07 -0.05 0.03 0.15 16 1 0.12 -0.15 0.19 0.13 -0.07 0.14 0.03 0.16 0.39 17 1 0.14 0.15 -0.16 0.14 0.24 -0.24 0.06 0.14 0.06 18 6 -0.04 0.00 0.01 -0.05 -0.06 -0.07 0.05 0.03 -0.15 19 1 0.12 0.15 0.19 0.13 0.08 0.14 -0.03 0.16 -0.39 20 1 0.14 -0.15 -0.16 0.14 -0.24 -0.24 -0.06 0.14 -0.06 21 6 0.08 0.01 0.16 -0.04 0.00 -0.03 0.11 0.03 0.11 22 6 0.08 -0.01 0.16 -0.04 0.00 -0.03 -0.11 0.03 -0.11 23 6 -0.10 0.00 -0.13 0.03 0.00 0.03 0.00 -0.07 0.00 24 8 -0.03 0.06 -0.01 0.01 -0.01 0.01 0.04 0.00 0.03 25 8 -0.03 -0.06 -0.01 0.01 0.01 0.01 -0.04 0.00 -0.03 22 23 24 A A A Frequencies -- 905.2179 909.6303 939.4504 Red. masses -- 1.7518 2.1792 2.3913 Frc consts -- 0.8457 1.0624 1.2435 IR Inten -- 16.0652 7.5909 1.5913 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.07 0.00 0.12 -0.06 0.01 -0.08 -0.02 2 6 0.02 0.02 0.02 -0.03 0.00 0.06 0.06 0.02 0.05 3 6 0.02 -0.02 0.02 -0.03 0.00 0.06 0.06 -0.02 0.05 4 6 0.02 0.00 0.07 0.00 -0.12 -0.06 0.01 0.08 -0.02 5 1 -0.22 -0.23 -0.04 0.19 0.33 0.04 0.10 0.06 0.04 6 1 0.10 0.21 -0.19 -0.06 -0.11 0.18 0.00 -0.19 0.07 7 1 -0.22 0.23 -0.04 0.19 -0.33 0.04 0.10 -0.06 0.04 8 1 0.10 -0.21 -0.19 -0.06 0.11 0.18 0.00 0.19 0.07 9 6 -0.09 0.03 -0.03 0.02 0.05 -0.06 -0.10 0.14 0.04 10 1 -0.19 0.11 0.00 0.02 0.18 0.00 -0.16 0.17 0.04 11 6 -0.09 -0.03 -0.03 0.02 -0.05 -0.06 -0.10 -0.14 0.04 12 1 -0.19 -0.11 0.00 0.02 -0.18 0.00 -0.16 -0.17 0.04 13 1 0.02 -0.02 0.05 -0.16 0.00 0.31 0.31 -0.02 0.18 14 1 0.02 0.02 0.05 -0.16 0.00 0.31 0.30 0.02 0.18 15 6 0.07 0.02 -0.02 0.03 0.13 -0.02 -0.05 0.07 -0.03 16 1 -0.14 0.26 -0.21 -0.07 0.26 -0.10 0.13 -0.16 0.12 17 1 -0.16 -0.20 0.19 -0.10 -0.02 0.08 0.13 0.33 -0.13 18 6 0.07 -0.02 -0.02 0.03 -0.13 -0.02 -0.05 -0.07 -0.03 19 1 -0.14 -0.26 -0.21 -0.07 -0.26 -0.10 0.13 0.16 0.12 20 1 -0.16 0.20 0.19 -0.10 0.02 0.08 0.13 -0.33 -0.13 21 6 -0.05 0.05 0.01 0.03 0.01 0.06 -0.01 0.03 -0.04 22 6 -0.05 -0.05 0.01 0.03 -0.01 0.06 -0.01 -0.03 -0.04 23 6 0.08 0.00 0.00 -0.03 0.00 -0.04 0.04 0.00 0.03 24 8 0.03 -0.03 -0.03 -0.01 0.02 -0.01 0.03 -0.05 -0.03 25 8 0.03 0.03 -0.03 -0.01 -0.02 -0.01 0.03 0.05 -0.03 25 26 27 A A A Frequencies -- 971.4042 988.8206 1034.3637 Red. masses -- 3.2786 7.2869 1.9725 Frc consts -- 1.8228 4.1979 1.2434 IR Inten -- 0.8844 43.0149 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.11 0.05 0.07 0.02 0.13 -0.01 0.00 2 6 -0.09 0.07 -0.06 -0.06 -0.01 -0.04 -0.08 -0.01 0.07 3 6 0.09 0.07 0.06 -0.06 0.01 -0.04 0.08 -0.01 -0.07 4 6 -0.05 -0.02 0.11 0.05 -0.07 0.02 -0.13 -0.01 0.00 5 1 0.41 -0.11 -0.11 -0.08 -0.11 -0.06 -0.07 -0.10 -0.05 6 1 -0.09 -0.09 0.15 0.02 0.31 -0.09 0.29 -0.09 -0.20 7 1 -0.41 -0.11 0.11 -0.08 0.11 -0.06 0.07 -0.10 0.05 8 1 0.08 -0.09 -0.15 0.02 -0.31 -0.09 -0.29 -0.09 0.20 9 6 -0.07 -0.06 0.20 -0.20 0.13 0.10 0.03 0.01 0.02 10 1 -0.08 0.07 0.24 -0.10 -0.07 0.02 0.09 0.07 0.05 11 6 0.07 -0.05 -0.20 -0.20 -0.13 0.10 -0.03 0.01 -0.02 12 1 0.08 0.07 -0.24 -0.10 0.07 0.02 -0.09 0.07 -0.05 13 1 0.23 0.06 0.11 -0.11 0.01 -0.03 0.24 -0.01 -0.20 14 1 -0.23 0.06 -0.11 -0.11 -0.01 -0.03 -0.24 -0.01 0.20 15 6 -0.01 -0.03 -0.05 0.02 -0.03 0.02 0.08 0.01 0.08 16 1 0.04 -0.11 -0.04 -0.07 0.11 -0.03 -0.08 0.06 -0.16 17 1 0.03 -0.05 -0.11 -0.07 -0.19 0.04 -0.09 0.08 0.38 18 6 0.01 -0.03 0.05 0.02 0.03 0.02 -0.08 0.01 -0.08 19 1 -0.03 -0.11 0.04 -0.07 -0.11 -0.03 0.08 0.06 0.16 20 1 -0.03 -0.05 0.11 -0.07 0.19 0.04 0.09 0.08 -0.38 21 6 -0.03 0.04 0.12 0.37 -0.17 -0.14 0.01 0.00 0.00 22 6 0.03 0.04 -0.12 0.37 0.17 -0.14 -0.01 0.00 0.00 23 6 0.00 0.10 0.00 -0.15 0.00 0.01 0.00 -0.01 0.00 24 8 0.00 -0.03 0.01 -0.06 0.00 0.03 0.00 0.00 0.00 25 8 0.00 -0.03 -0.01 -0.06 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.3208 1096.2264 1099.8284 Red. masses -- 4.9020 2.5182 3.5109 Frc consts -- 3.3025 1.7829 2.5022 IR Inten -- 6.8092 2.2808 3.9579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 0.11 0.02 -0.11 -0.01 0.07 0.03 0.04 2 6 0.05 0.26 0.06 -0.02 0.10 -0.05 0.05 -0.09 0.04 3 6 -0.05 0.26 -0.06 -0.02 -0.10 -0.05 -0.05 -0.09 -0.04 4 6 0.11 -0.08 -0.11 0.02 0.11 -0.01 -0.07 0.03 -0.04 5 1 -0.25 -0.07 0.11 0.12 -0.27 -0.06 -0.19 0.06 0.03 6 1 0.03 -0.11 -0.08 0.06 -0.13 -0.06 0.18 0.04 -0.13 7 1 0.25 -0.07 -0.11 0.12 0.27 -0.06 0.19 0.06 -0.03 8 1 -0.03 -0.11 0.08 0.06 0.13 -0.06 -0.18 0.04 0.13 9 6 0.00 -0.10 0.05 0.00 -0.08 -0.02 -0.21 0.01 -0.04 10 1 -0.09 -0.21 0.01 -0.10 -0.32 -0.11 -0.48 0.03 -0.04 11 6 0.00 -0.10 -0.05 -0.01 0.08 -0.02 0.21 0.01 0.04 12 1 0.10 -0.21 -0.01 -0.10 0.32 -0.11 0.48 0.03 0.04 13 1 -0.08 0.27 -0.14 -0.06 -0.09 0.00 -0.13 -0.10 -0.13 14 1 0.08 0.27 0.14 -0.06 0.09 0.00 0.13 -0.10 0.13 15 6 -0.03 -0.07 0.20 0.00 0.17 0.07 -0.01 0.03 -0.02 16 1 -0.03 -0.04 0.24 0.00 0.31 0.18 0.01 0.09 0.07 17 1 0.04 -0.07 0.08 -0.03 0.19 0.11 0.00 0.05 -0.03 18 6 0.03 -0.07 -0.20 0.00 -0.17 0.06 0.01 0.03 0.02 19 1 0.03 -0.04 -0.24 0.00 -0.31 0.18 -0.01 0.09 -0.07 20 1 -0.04 -0.07 -0.08 -0.03 -0.19 0.11 0.00 0.05 0.03 21 6 0.02 -0.02 0.02 0.03 -0.02 0.00 -0.01 -0.03 0.05 22 6 -0.02 -0.02 -0.02 0.03 0.02 0.00 0.01 -0.03 -0.05 23 6 0.00 0.14 0.00 0.00 0.00 -0.01 0.00 0.27 0.00 24 8 -0.01 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.07 -0.03 25 8 0.01 -0.03 0.01 -0.01 -0.01 0.01 0.00 -0.07 0.03 31 32 33 A A A Frequencies -- 1129.5154 1143.3205 1174.4552 Red. masses -- 2.8698 2.3987 3.0284 Frc consts -- 2.1571 1.8474 2.4611 IR Inten -- 1.5271 13.2415 11.3345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.05 -0.02 -0.02 -0.09 0.04 -0.08 -0.01 2 6 0.18 0.00 -0.03 -0.05 0.00 0.08 0.01 0.04 0.17 3 6 0.18 0.00 -0.03 0.05 0.00 -0.08 0.01 -0.04 0.17 4 6 -0.09 -0.14 0.05 0.02 -0.02 0.09 0.04 0.08 -0.01 5 1 -0.13 0.20 0.07 0.29 -0.02 -0.06 -0.05 0.18 0.08 6 1 -0.04 0.03 0.04 -0.14 -0.10 0.16 0.27 -0.47 -0.10 7 1 -0.13 -0.20 0.07 -0.29 -0.02 0.06 -0.05 -0.18 0.08 8 1 -0.04 -0.03 0.04 0.14 -0.10 -0.16 0.27 0.47 -0.10 9 6 -0.07 -0.10 -0.04 0.05 0.04 -0.07 -0.10 -0.13 -0.07 10 1 -0.24 -0.29 -0.12 0.31 0.10 -0.03 -0.01 -0.09 -0.05 11 6 -0.07 0.10 -0.04 -0.05 0.04 0.07 -0.09 0.13 -0.07 12 1 -0.24 0.29 -0.12 -0.31 0.10 0.03 -0.01 0.09 -0.05 13 1 0.11 0.01 0.00 0.17 -0.01 -0.26 -0.20 -0.03 0.10 14 1 0.11 -0.01 0.00 -0.17 -0.01 0.26 -0.20 0.03 0.10 15 6 0.00 0.04 0.03 -0.07 0.02 0.02 0.01 -0.10 -0.09 16 1 0.06 -0.24 -0.10 0.04 0.04 0.23 0.00 -0.02 -0.04 17 1 0.04 0.30 0.13 0.07 0.11 -0.13 0.00 -0.06 -0.05 18 6 0.00 -0.04 0.03 0.07 0.02 -0.02 0.01 0.10 -0.09 19 1 0.06 0.24 -0.10 -0.04 0.04 -0.23 0.00 0.02 -0.04 20 1 0.04 -0.30 0.13 -0.07 0.11 0.13 0.00 0.06 -0.05 21 6 0.02 -0.01 -0.01 0.05 -0.07 -0.05 0.06 -0.02 0.01 22 6 0.02 0.02 -0.01 -0.05 -0.07 0.05 0.06 0.02 0.01 23 6 0.01 0.00 0.00 0.00 0.18 0.00 0.00 0.00 -0.02 24 8 -0.01 0.00 0.01 0.01 -0.05 -0.04 -0.02 0.01 0.01 25 8 -0.01 0.00 0.01 -0.01 -0.05 0.04 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 1189.5434 1239.2288 1277.0286 Red. masses -- 2.9812 1.8142 1.0483 Frc consts -- 2.4854 1.6415 1.0073 IR Inten -- 13.6522 3.3573 0.3893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.04 -0.01 0.11 0.01 0.01 0.00 2 6 0.05 0.00 -0.09 -0.07 0.00 -0.07 -0.02 -0.01 0.00 3 6 -0.05 0.00 0.09 0.07 0.00 0.07 -0.02 0.01 0.00 4 6 0.01 0.02 -0.01 -0.04 -0.01 -0.11 0.01 -0.01 0.00 5 1 -0.05 0.05 0.02 -0.22 -0.16 0.02 -0.16 0.25 0.08 6 1 -0.05 0.12 0.01 0.17 0.10 -0.17 0.01 0.03 0.00 7 1 0.05 0.05 -0.02 0.22 -0.16 -0.02 -0.16 -0.25 0.08 8 1 0.05 0.12 -0.01 -0.17 0.10 0.17 0.01 -0.03 0.00 9 6 0.12 0.03 0.05 0.03 0.04 0.00 0.01 0.02 0.00 10 1 0.12 0.11 0.08 0.09 0.17 0.05 -0.10 -0.34 -0.15 11 6 -0.12 0.03 -0.05 -0.03 0.04 0.00 0.01 -0.02 0.00 12 1 -0.12 0.11 -0.08 -0.09 0.17 -0.05 -0.10 0.34 -0.15 13 1 -0.25 0.00 0.31 0.30 0.00 0.28 0.34 0.00 0.03 14 1 0.25 0.00 -0.31 -0.30 0.00 -0.28 0.34 0.00 0.03 15 6 0.11 -0.02 -0.02 -0.10 -0.01 -0.01 -0.01 -0.01 0.00 16 1 -0.06 0.00 -0.32 0.06 -0.16 0.16 -0.02 0.20 0.16 17 1 -0.11 -0.16 0.22 0.07 0.04 -0.23 0.00 -0.23 -0.18 18 6 -0.11 -0.02 0.02 0.10 -0.01 0.01 -0.01 0.01 0.00 19 1 0.06 0.00 0.32 -0.06 -0.16 -0.16 -0.02 -0.20 0.16 20 1 0.11 -0.16 -0.23 -0.07 0.04 0.23 0.00 0.23 -0.18 21 6 0.12 -0.07 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 22 6 -0.12 -0.07 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 23 6 0.00 0.21 0.00 0.00 0.03 0.00 0.00 0.00 0.00 24 8 0.02 -0.06 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 25 8 -0.02 -0.06 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1295.9700 1342.6578 1370.9799 Red. masses -- 1.0379 1.2470 1.4038 Frc consts -- 1.0271 1.3245 1.5546 IR Inten -- 2.4303 7.7089 0.0192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.02 -0.03 -0.03 -0.01 0.01 2 6 0.00 -0.01 -0.01 -0.03 0.01 0.05 0.01 -0.01 -0.03 3 6 0.00 0.01 -0.01 -0.03 -0.01 0.05 -0.01 -0.01 0.03 4 6 -0.01 0.00 0.00 0.01 0.02 -0.03 0.03 -0.01 -0.01 5 1 0.13 -0.22 -0.07 0.11 -0.08 -0.05 0.01 -0.07 0.00 6 1 0.00 -0.03 -0.01 -0.20 0.29 0.10 -0.01 -0.05 0.00 7 1 0.13 0.22 -0.07 0.11 0.08 -0.05 -0.01 -0.07 0.00 8 1 0.00 0.03 -0.01 -0.20 -0.29 0.10 0.01 -0.05 0.00 9 6 0.01 0.02 0.00 -0.05 0.00 -0.03 0.11 0.01 0.01 10 1 -0.09 -0.23 -0.11 0.40 -0.24 -0.10 -0.54 -0.02 -0.04 11 6 0.01 -0.02 0.00 -0.05 0.00 -0.03 -0.11 0.01 -0.01 12 1 -0.09 0.23 -0.10 0.40 0.25 -0.10 0.54 -0.01 0.04 13 1 -0.10 0.01 0.45 0.20 -0.02 0.00 0.25 -0.01 -0.32 14 1 -0.10 -0.01 0.45 0.20 0.02 0.00 -0.25 -0.02 0.32 15 6 0.00 -0.01 0.01 0.02 -0.02 -0.02 0.00 0.00 -0.04 16 1 0.01 -0.24 -0.16 0.00 -0.07 -0.08 0.01 0.06 0.03 17 1 0.01 -0.20 -0.12 -0.02 0.17 0.16 -0.01 0.09 0.03 18 6 0.00 0.01 0.01 0.02 0.02 -0.02 0.00 0.00 0.04 19 1 0.01 0.24 -0.16 0.00 0.07 -0.08 -0.01 0.06 -0.03 20 1 0.01 0.20 -0.12 -0.02 -0.17 0.16 0.01 0.09 -0.03 21 6 0.00 0.00 0.00 0.01 0.02 0.04 0.03 0.00 0.02 22 6 0.00 0.00 0.00 0.01 -0.02 0.04 -0.03 0.00 -0.02 23 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1387.9289 1389.9118 1399.4779 Red. masses -- 1.3758 1.2156 1.1598 Frc consts -- 1.5614 1.3837 1.3384 IR Inten -- 2.6002 0.3417 3.1619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.04 0.00 0.01 -0.01 0.00 -0.06 2 6 0.01 -0.02 -0.05 -0.05 0.00 0.00 -0.01 0.00 0.02 3 6 0.01 0.02 -0.05 0.05 0.00 0.00 0.01 0.00 -0.02 4 6 0.00 -0.02 0.04 -0.04 0.00 -0.01 0.01 0.00 0.06 5 1 -0.10 0.07 0.04 0.01 -0.07 -0.02 -0.11 0.38 0.08 6 1 0.24 -0.30 -0.13 -0.04 0.17 0.01 0.11 -0.33 -0.02 7 1 -0.10 -0.07 0.04 -0.01 -0.07 0.02 0.11 0.38 -0.08 8 1 0.24 0.30 -0.13 0.04 0.16 -0.01 -0.11 -0.33 0.02 9 6 -0.03 0.09 0.01 0.02 0.01 0.04 0.03 -0.01 -0.02 10 1 0.37 -0.25 -0.10 -0.01 -0.30 -0.08 -0.16 0.16 0.04 11 6 -0.03 -0.09 0.01 -0.02 0.01 -0.04 -0.03 -0.01 0.02 12 1 0.37 0.25 -0.10 0.01 -0.30 0.08 0.16 0.16 -0.04 13 1 -0.26 0.02 -0.14 -0.37 0.00 -0.13 -0.04 0.00 0.23 14 1 -0.25 -0.02 -0.14 0.37 0.00 0.13 0.04 0.00 -0.23 15 6 0.00 0.01 0.01 -0.06 0.00 -0.01 -0.04 0.00 0.02 16 1 0.00 -0.03 -0.03 0.03 -0.27 -0.07 0.02 -0.25 -0.08 17 1 0.00 0.05 0.04 0.03 0.34 0.09 0.02 0.17 0.05 18 6 0.01 -0.01 0.01 0.06 0.00 0.01 0.04 0.00 -0.02 19 1 0.00 0.02 -0.03 -0.03 -0.27 0.07 -0.02 -0.25 0.08 20 1 0.00 -0.05 0.04 -0.03 0.35 -0.09 -0.02 0.17 -0.05 21 6 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 0.01 0.01 22 6 -0.02 -0.02 0.03 -0.01 0.00 0.01 0.00 0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1425.0481 1427.8972 1460.1433 Red. masses -- 1.2688 1.3604 1.4964 Frc consts -- 1.5181 1.6342 1.8797 IR Inten -- 21.3247 19.0713 0.1813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.03 0.05 0.00 0.05 -0.01 -0.03 2 6 -0.01 0.02 0.03 0.07 0.01 -0.01 -0.10 -0.01 0.06 3 6 0.01 0.02 -0.03 0.07 -0.01 -0.01 0.10 -0.01 -0.06 4 6 -0.02 0.00 -0.01 -0.03 -0.05 0.00 -0.05 -0.01 0.03 5 1 0.09 -0.20 -0.05 0.18 -0.22 -0.08 -0.07 0.10 0.01 6 1 -0.11 0.25 0.05 0.03 -0.06 -0.02 -0.04 0.09 0.05 7 1 -0.09 -0.19 0.05 0.18 0.22 -0.08 0.07 0.11 -0.01 8 1 0.11 0.25 -0.05 0.03 0.06 -0.01 0.04 0.09 -0.05 9 6 0.02 -0.07 -0.06 -0.06 -0.04 0.00 0.06 0.02 0.01 10 1 -0.14 0.51 0.16 0.34 0.15 0.10 -0.26 -0.16 -0.08 11 6 -0.02 -0.07 0.06 -0.06 0.04 0.00 -0.06 0.02 -0.01 12 1 0.14 0.51 -0.16 0.34 -0.15 0.10 0.26 -0.16 0.08 13 1 -0.23 0.02 -0.01 0.12 -0.01 0.04 -0.22 0.00 0.22 14 1 0.23 0.02 0.01 0.12 0.01 0.04 0.22 0.00 -0.22 15 6 -0.01 0.00 0.01 -0.04 0.01 0.00 0.01 0.00 0.03 16 1 0.00 -0.06 -0.03 0.00 0.18 0.22 -0.01 0.24 0.18 17 1 0.01 0.04 0.01 0.02 -0.27 -0.27 0.02 -0.34 -0.22 18 6 0.01 0.00 -0.01 -0.04 -0.01 0.00 -0.01 0.00 -0.03 19 1 0.00 -0.06 0.03 0.00 -0.18 0.22 0.01 0.24 -0.18 20 1 -0.01 0.04 -0.02 0.02 0.27 -0.27 -0.02 -0.34 0.22 21 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1470.1374 1488.2305 1503.3442 Red. masses -- 1.4362 1.3769 1.3171 Frc consts -- 1.8289 1.7968 1.7538 IR Inten -- 2.6511 0.0604 0.3493 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 0.02 -0.03 -0.01 -0.05 0.07 0.02 2 6 -0.04 0.06 -0.04 0.07 -0.01 0.08 0.00 -0.01 0.06 3 6 -0.04 -0.06 -0.04 -0.07 -0.01 -0.08 0.00 -0.01 -0.06 4 6 0.02 0.03 0.02 -0.02 -0.03 0.01 0.05 0.07 -0.02 5 1 -0.18 0.24 0.09 0.05 -0.06 -0.02 0.22 -0.35 -0.11 6 1 0.05 0.01 -0.05 -0.20 0.30 0.11 0.13 -0.22 -0.06 7 1 -0.18 -0.24 0.09 -0.05 -0.06 0.02 -0.22 -0.35 0.11 8 1 0.05 -0.01 -0.05 0.20 0.30 -0.11 -0.13 -0.22 0.06 9 6 -0.03 -0.05 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 10 1 0.21 0.18 0.11 -0.14 -0.14 -0.08 -0.09 -0.07 -0.04 11 6 -0.03 0.05 0.00 0.01 0.03 0.00 0.00 0.02 0.00 12 1 0.21 -0.18 0.11 0.14 -0.14 0.08 0.09 -0.07 0.04 13 1 0.20 -0.06 0.03 0.34 -0.02 0.29 -0.06 -0.01 0.35 14 1 0.20 0.06 0.03 -0.34 -0.02 -0.29 0.06 -0.01 -0.35 15 6 0.01 0.08 0.04 0.00 0.02 0.05 0.00 -0.05 -0.02 16 1 0.02 -0.34 -0.28 -0.02 -0.24 -0.17 -0.01 0.15 0.12 17 1 -0.01 -0.20 -0.11 0.01 0.02 0.03 -0.01 0.18 0.15 18 6 0.01 -0.08 0.04 0.00 0.02 -0.05 0.00 -0.05 0.02 19 1 0.02 0.34 -0.28 0.02 -0.24 0.17 0.01 0.15 -0.12 20 1 -0.01 0.20 -0.11 -0.01 0.02 -0.03 0.01 0.18 -0.15 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1509.8350 1520.3583 1530.8695 Red. masses -- 1.3727 1.3849 1.3620 Frc consts -- 1.8437 1.8861 1.8806 IR Inten -- 0.5616 1.2698 4.9690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.01 0.04 -0.05 -0.02 0.01 -0.01 0.02 2 6 -0.09 -0.03 0.01 0.01 0.04 0.01 -0.01 -0.01 -0.10 3 6 -0.09 0.03 0.01 -0.01 0.04 -0.01 -0.01 0.01 -0.10 4 6 -0.01 -0.08 0.01 -0.04 -0.05 0.02 0.01 0.01 0.02 5 1 0.15 -0.23 -0.09 -0.13 0.23 0.07 -0.13 0.12 0.05 6 1 0.24 -0.31 -0.11 -0.12 0.22 0.05 0.05 -0.04 -0.03 7 1 0.15 0.23 -0.09 0.13 0.23 -0.07 -0.13 -0.12 0.05 8 1 0.24 0.31 -0.11 0.12 0.22 -0.05 0.05 0.04 -0.03 9 6 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.01 10 1 -0.08 0.02 0.01 0.04 0.03 0.01 0.13 0.12 0.07 11 6 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.03 0.01 12 1 -0.08 -0.02 0.01 -0.04 0.04 -0.01 0.13 -0.12 0.07 13 1 0.43 0.02 -0.07 0.09 0.04 0.11 0.09 0.00 0.50 14 1 0.43 -0.02 -0.07 -0.09 0.04 -0.11 0.09 -0.01 0.50 15 6 0.02 -0.01 0.00 0.00 -0.08 -0.07 0.01 -0.07 -0.01 16 1 -0.01 -0.05 -0.10 -0.01 0.33 0.23 -0.01 0.18 0.16 17 1 -0.01 0.12 0.11 -0.01 0.33 0.22 -0.01 0.22 0.21 18 6 0.02 0.01 0.00 0.00 -0.08 0.07 0.01 0.07 -0.01 19 1 -0.01 0.05 -0.10 0.01 0.33 -0.23 -0.01 -0.18 0.16 20 1 -0.01 -0.12 0.11 0.01 0.33 -0.22 -0.01 -0.22 0.21 21 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1649.1207 1666.4401 1668.1435 Red. masses -- 1.0748 1.0733 1.0849 Frc consts -- 1.7222 1.7561 1.7787 IR Inten -- 0.1948 11.6500 14.7866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.01 -0.01 0.01 -0.04 -0.03 0.02 2 6 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.03 -0.03 -0.02 0.01 -0.01 -0.01 -0.04 0.03 0.02 5 1 0.40 0.21 0.12 0.13 0.07 0.04 0.38 0.20 0.12 6 1 0.14 0.22 -0.39 0.06 0.06 -0.14 0.13 0.21 -0.37 7 1 -0.40 0.21 -0.12 -0.13 0.07 -0.04 0.38 -0.21 0.12 8 1 -0.14 0.22 0.39 -0.06 0.06 0.14 0.13 -0.21 -0.37 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 14 1 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 -0.02 0.02 16 1 0.10 -0.08 0.11 -0.29 0.23 -0.31 -0.13 0.11 -0.14 17 1 -0.10 -0.09 0.08 0.29 0.21 -0.29 0.13 0.11 -0.12 18 6 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 0.02 0.02 19 1 -0.10 -0.08 -0.11 0.28 0.23 0.31 -0.13 -0.11 -0.14 20 1 0.10 -0.09 -0.08 -0.29 0.20 0.29 0.13 -0.11 -0.12 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1689.6600 1870.5752 1954.8216 Red. masses -- 1.0852 12.7367 12.9215 Frc consts -- 1.8254 26.2577 29.0923 IR Inten -- 11.7676 605.4521 80.3908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.19 0.09 0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.07 0.09 -0.18 0.00 0.00 0.00 0.02 -0.02 -0.01 7 1 0.19 -0.09 0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 8 1 0.07 -0.09 -0.18 0.00 0.00 0.00 0.02 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 0.03 0.02 10 1 -0.02 0.00 0.00 0.00 -0.05 0.01 0.01 -0.05 -0.01 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.03 0.02 12 1 -0.02 0.00 0.00 0.00 -0.05 -0.01 0.01 0.05 -0.01 13 1 0.00 0.01 -0.01 0.04 0.01 -0.01 0.02 0.02 0.00 14 1 0.00 -0.01 -0.01 -0.04 0.01 0.01 0.02 -0.02 0.00 15 6 0.00 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.27 -0.21 0.30 0.05 0.03 0.08 0.02 0.02 0.04 17 1 -0.28 -0.20 0.27 -0.04 -0.04 0.04 -0.02 0.00 0.03 18 6 0.00 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.27 0.21 0.30 -0.05 0.03 -0.08 0.02 -0.02 0.04 20 1 -0.28 0.20 0.27 0.04 -0.04 -0.04 -0.02 0.00 0.03 21 6 0.00 0.00 0.00 0.10 0.51 -0.24 0.11 0.53 -0.24 22 6 0.00 0.00 0.00 -0.10 0.51 0.24 0.11 -0.53 -0.24 23 6 0.00 0.00 0.00 0.00 -0.10 0.00 0.03 0.00 0.02 24 8 0.00 0.00 0.00 0.08 -0.33 -0.16 -0.08 0.32 0.16 25 8 0.00 0.00 0.00 -0.08 -0.33 0.16 -0.08 -0.32 0.16 58 59 60 A A A Frequencies -- 3208.4572 3222.3825 3223.9414 Red. masses -- 1.0595 1.0652 1.0599 Frc consts -- 6.4258 6.5165 6.4908 IR Inten -- 19.8449 14.9939 45.6005 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 0.00 0.01 0.03 0.03 -0.02 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.03 0.03 0.03 0.00 0.00 -0.01 0.03 -0.03 -0.02 5 1 -0.03 -0.18 0.53 0.01 0.02 -0.06 -0.03 -0.18 0.50 6 1 -0.33 -0.14 -0.23 -0.04 -0.02 -0.02 -0.34 -0.14 -0.24 7 1 0.03 -0.18 -0.53 -0.01 0.02 0.06 -0.03 0.18 0.50 8 1 0.33 -0.14 0.23 0.03 -0.02 0.02 -0.34 0.14 -0.24 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 14 1 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 15 6 0.00 0.00 0.00 0.02 -0.03 0.04 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.25 0.10 -0.12 -0.02 -0.01 0.01 17 1 -0.03 0.01 -0.02 -0.51 0.21 -0.31 0.04 -0.02 0.03 18 6 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.25 0.10 0.12 -0.02 0.01 0.01 20 1 0.03 0.01 0.02 0.51 0.21 0.31 0.04 0.02 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3237.3778 3240.2912 3260.7785 Red. masses -- 1.0636 1.1041 1.0970 Frc consts -- 6.5678 6.8303 6.8721 IR Inten -- 28.7546 0.7598 4.3760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.01 0.03 0.00 0.06 0.00 0.00 0.00 5 1 0.00 0.02 -0.05 -0.04 -0.15 0.39 0.00 0.00 0.01 6 1 -0.02 -0.01 -0.01 0.44 0.19 0.28 -0.05 -0.02 -0.03 7 1 0.00 -0.02 -0.05 0.04 -0.14 -0.39 0.00 0.00 -0.01 8 1 -0.02 0.01 -0.01 -0.44 0.19 -0.28 0.06 -0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.05 -0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.05 0.12 13 1 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.36 0.00 14 1 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 -0.36 0.00 15 6 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.05 -0.01 0.01 16 1 -0.29 -0.12 0.14 0.05 0.02 -0.02 0.42 0.18 -0.23 17 1 0.47 -0.19 0.29 -0.04 0.02 -0.03 0.22 -0.10 0.15 18 6 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.05 -0.01 -0.01 19 1 -0.29 0.12 0.14 -0.05 0.02 0.02 -0.42 0.18 0.23 20 1 0.47 0.19 0.29 0.04 0.02 0.03 -0.22 -0.10 -0.15 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3263.8609 3264.3865 3268.4298 Red. masses -- 1.0878 1.0991 1.0902 Frc consts -- 6.8277 6.9008 6.8620 IR Inten -- 16.9309 18.3208 30.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.05 0.02 0.01 0.03 2 6 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 3 6 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.05 0.02 -0.01 0.03 5 1 0.00 0.00 -0.02 0.03 0.14 -0.38 0.02 0.07 -0.17 6 1 0.04 0.02 0.03 -0.31 -0.14 -0.20 -0.29 -0.13 -0.19 7 1 0.00 0.01 0.03 0.03 -0.14 -0.38 0.02 -0.06 -0.17 8 1 -0.03 0.01 -0.02 -0.31 0.14 -0.20 -0.29 0.13 -0.19 9 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 -0.02 -0.09 0.25 -0.01 -0.06 0.15 0.01 0.04 -0.11 11 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 0.02 -0.10 -0.25 -0.01 0.05 0.14 0.01 -0.04 -0.11 13 1 0.01 0.52 0.00 -0.01 -0.37 0.00 0.01 0.53 0.00 14 1 -0.01 0.52 0.00 -0.01 0.38 0.00 0.01 -0.53 0.00 15 6 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 16 1 0.31 0.13 -0.17 0.05 0.02 -0.03 0.07 0.03 -0.04 17 1 0.07 -0.03 0.05 0.07 -0.03 0.04 -0.11 0.05 -0.07 18 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 19 1 -0.31 0.13 0.17 0.04 -0.02 -0.02 0.07 -0.03 -0.04 20 1 -0.07 -0.03 -0.05 0.07 0.03 0.04 -0.12 -0.05 -0.07 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3274.1167 3284.5165 3287.6571 Red. masses -- 1.0847 1.1016 1.0850 Frc consts -- 6.8508 7.0020 6.9094 IR Inten -- 18.5243 28.2253 4.9690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 0.01 0.01 -0.04 0.00 -0.01 0.04 -0.01 -0.03 0.07 6 1 0.01 0.00 0.01 0.05 0.02 0.03 0.01 0.01 0.01 7 1 0.00 0.01 0.04 0.00 0.01 0.04 -0.01 0.02 0.07 8 1 -0.01 0.00 -0.01 0.05 -0.02 0.03 0.01 -0.01 0.01 9 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 0.03 0.23 -0.60 0.00 0.02 -0.06 -0.04 -0.24 0.63 11 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 12 1 -0.03 0.23 0.60 0.00 -0.02 -0.06 -0.04 0.24 0.63 13 1 0.00 0.29 0.00 0.00 0.04 0.00 0.00 0.18 0.00 14 1 0.00 0.29 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 15 6 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 16 1 0.04 0.02 -0.02 0.50 0.22 -0.27 0.05 0.02 -0.02 17 1 -0.01 0.00 -0.01 0.27 -0.12 0.18 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.06 0.01 0.01 0.00 0.00 0.00 19 1 -0.04 0.02 0.02 0.50 -0.22 -0.27 0.05 -0.02 -0.02 20 1 0.01 0.00 0.01 0.27 0.12 0.18 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 8 and mass 15.99491 Molecular mass: 176.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1503.581041951.127882647.17698 X 1.00000 0.00002 -0.00248 Y -0.00002 1.00000 0.00000 Z 0.00248 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05761 0.04439 0.03272 Rotational constants (GHZ): 1.20030 0.92497 0.68176 Zero-point vibrational energy 584647.0 (Joules/Mol) 139.73399 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.43 180.21 262.37 280.77 307.71 (Kelvin) 414.89 473.23 565.56 569.78 691.06 733.04 818.55 860.55 922.36 925.69 1047.21 1067.06 1204.34 1223.65 1262.88 1271.94 1302.41 1308.75 1351.66 1397.63 1422.69 1488.22 1538.51 1577.22 1582.41 1625.12 1644.98 1689.78 1711.49 1782.97 1837.36 1864.61 1931.78 1972.53 1996.92 1999.77 2013.53 2050.32 2054.42 2100.82 2115.20 2141.23 2162.97 2172.31 2187.45 2202.58 2372.71 2397.63 2400.08 2431.04 2691.34 2812.55 4616.25 4636.28 4638.53 4657.86 4662.05 4691.53 4695.96 4696.72 4702.54 4710.72 4725.68 4730.20 Zero-point correction= 0.222680 (Hartree/Particle) Thermal correction to Energy= 0.232288 Thermal correction to Enthalpy= 0.233232 Thermal correction to Gibbs Free Energy= 0.187086 Sum of electronic and zero-point Energies= -569.713689 Sum of electronic and thermal Energies= -569.704082 Sum of electronic and thermal Enthalpies= -569.703138 Sum of electronic and thermal Free Energies= -569.749284 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 145.763 38.325 97.123 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 30.430 Vibrational 143.985 32.364 25.288 Vibration 1 0.594 1.982 5.406 Vibration 2 0.610 1.928 3.018 Vibration 3 0.630 1.864 2.304 Vibration 4 0.636 1.847 2.178 Vibration 5 0.644 1.820 2.010 Vibration 6 0.685 1.695 1.484 Vibration 7 0.712 1.618 1.265 Vibration 8 0.760 1.485 0.988 Vibration 9 0.763 1.479 0.977 Vibration 10 0.837 1.294 0.709 Vibration 11 0.865 1.229 0.635 Vibration 12 0.925 1.098 0.506 Vibration 13 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.884357D-86 -86.053372 -198.145212 Total V=0 0.235630D+17 16.372231 37.698455 Vib (Bot) 0.965272-100 -100.015350 -230.293855 Vib (Bot) 1 0.557283D+01 0.746076 1.717903 Vib (Bot) 2 0.162951D+01 0.212057 0.488279 Vib (Bot) 3 0.110051D+01 0.041592 0.095770 Vib (Bot) 4 0.102364D+01 0.010149 0.023369 Vib (Bot) 5 0.927225D+00 -0.032815 -0.075559 Vib (Bot) 6 0.663764D+00 -0.177986 -0.409829 Vib (Bot) 7 0.568456D+00 -0.245303 -0.564831 Vib (Bot) 8 0.455715D+00 -0.341307 -0.785888 Vib (Bot) 9 0.451385D+00 -0.345453 -0.795435 Vib (Bot) 10 0.348108D+00 -0.458285 -1.055241 Vib (Bot) 11 0.319860D+00 -0.495041 -1.139873 Vib (Bot) 12 0.270808D+00 -0.567338 -1.306345 Vib (Bot) 13 0.250138D+00 -0.601821 -1.385744 Vib (V=0) 0.257189D+03 2.410253 5.549812 Vib (V=0) 1 0.609521D+01 0.784989 1.807504 Vib (V=0) 2 0.220449D+01 0.343309 0.790498 Vib (V=0) 3 0.170876D+01 0.232682 0.535771 Vib (V=0) 4 0.163923D+01 0.214640 0.494228 Vib (V=0) 5 0.155345D+01 0.191296 0.440475 Vib (V=0) 6 0.133101D+01 0.124182 0.285940 Vib (V=0) 7 0.125706D+01 0.099357 0.228777 Vib (V=0) 8 0.117652D+01 0.070598 0.162559 Vib (V=0) 9 0.117361D+01 0.069523 0.160083 Vib (V=0) 10 0.110925D+01 0.045027 0.103680 Vib (V=0) 11 0.109356D+01 0.038841 0.089436 Vib (V=0) 12 0.106863D+01 0.028826 0.066375 Vib (V=0) 13 0.105908D+01 0.024928 0.057399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918405D+08 7.963034 18.335564 Rotational 0.997572D+06 5.998944 13.813079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008480 -0.000012227 -0.000003564 2 6 -0.000011393 0.000021447 -0.000000833 3 6 0.000009344 -0.000021620 -0.000000150 4 6 -0.000004503 0.000014281 0.000000561 5 1 0.000002517 -0.000004047 0.000002966 6 1 0.000000241 -0.000004483 -0.000002759 7 1 -0.000001927 0.000003658 0.000002934 8 1 -0.000003311 0.000003722 -0.000003105 9 6 0.000000525 0.000005750 0.000005701 10 1 0.000001567 0.000000507 -0.000001255 11 6 0.000003881 -0.000003286 0.000006127 12 1 0.000001277 0.000001363 -0.000001081 13 1 0.000001266 0.000000660 0.000000934 14 1 0.000001477 0.000000726 0.000001131 15 6 -0.000004899 0.000009187 -0.000004443 16 1 -0.000007131 0.000004705 0.000004604 17 1 0.000000753 0.000005103 -0.000002373 18 6 0.000004128 -0.000010068 0.000000773 19 1 -0.000000518 -0.000008125 0.000005553 20 1 0.000004350 -0.000003755 -0.000002441 21 6 -0.000002527 0.000002894 -0.000007100 22 6 0.000000570 -0.000003071 -0.000007122 23 6 -0.000004565 -0.000003116 0.000000569 24 8 0.000001487 -0.000002249 0.000002297 25 8 -0.000001090 0.000002043 0.000002073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021620 RMS 0.000005839 1|1|UNPC-CHWS-269|Freq|RHF|3-21G|C11H12O2|RG2010|12-Mar-2013|0||# opt= calcall hf/3-21g geom=connectivity||Exo_Product_321G||0,1|C,-0.8691359 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:52:52 2013.