Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039272/Gau-110080.inp" -scrdir="/home/scan-user-1/run/10039272/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 110081. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.380911.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.02083 1.91667 0. C 3.41123 1.26471 -1.16197 C 3.41009 3.9781 -1.16051 C 3.0204 3.3246 0.00081 H 2.5596 1.37058 0.81761 H 2.55883 3.86945 0.81905 C 1.79777 1.92242 -2.40848 H 2.12551 1.20819 -3.13943 C 1.79764 3.32196 -2.40751 H 2.12423 4.03687 -3.13832 H 3.25538 5.05151 -1.26184 H 3.25712 0.19135 -1.26472 C 4.50089 3.39364 -2.02596 H 4.43829 3.7799 -3.06009 H 5.47425 3.75943 -1.63388 C 4.50148 1.85105 -2.02684 H 4.4391 1.46587 -3.06139 H 5.47517 1.48563 -1.63525 O 0.67132 1.45723 -1.69655 O 0.67059 3.78577 -1.69553 C 0.0164 2.62105 -1.12382 H 0.1831 2.62057 -0.03869 H -1.02927 2.6209 -1.45596 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1423 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3995 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0437 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.889 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1503 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.529 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1263 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0003 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1108 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2379 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5141 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5575 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1194 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9963 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0961 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2548 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5122 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0424 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1497 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8882 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.821 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8587 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.911 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7592 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5867 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2181 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8632 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8959 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9367 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7301 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2095 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5663 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0944 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6427 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8077 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3421 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4155 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2102 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8096 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.093 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6431 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4192 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2057 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3418 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1298 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1318 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4991 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7112 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.067 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.716 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0645 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3557 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0926 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0521 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.431 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9636 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.004 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5129 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0152 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1396 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1248 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2735 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2573 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6657 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2529 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2779 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3549 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4892 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.98 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9031 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.719 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3219 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8276 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1024 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.5004 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3509 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6828 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.08 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7705 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1021 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9382 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0602 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0198 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4577 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5019 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2495 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2811 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6772 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2664 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2642 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3397 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9926 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4768 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9193 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3338 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8147 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7361 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4696 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.321 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1282 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1024 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.749 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.7002 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0054 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.6308 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0291 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5448 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0915 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4315 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9904 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.3733 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0333 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.4036 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.2083 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5154 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3645 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5684 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1592 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.006 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9644 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6545 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9742 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0037 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3773 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6439 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3857 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0046 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7568 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -108.2215 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 124.6567 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7769 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 108.1982 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -124.6784 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.020833 1.916667 0.000000 2 6 0 3.411227 1.264715 -1.161966 3 6 0 3.410093 3.978104 -1.160512 4 6 0 3.020403 3.324600 0.000814 5 1 0 2.559597 1.370579 0.817609 6 1 0 2.558827 3.869447 0.819051 7 6 0 1.797769 1.922424 -2.408483 8 1 0 2.125509 1.208192 -3.139425 9 6 0 1.797637 3.321960 -2.407509 10 1 0 2.124227 4.036871 -3.138319 11 1 0 3.255378 5.051509 -1.261837 12 1 0 3.257120 0.191353 -1.264723 13 6 0 4.500889 3.393639 -2.025957 14 1 0 4.438286 3.779903 -3.060089 15 1 0 5.474246 3.759435 -1.633880 16 6 0 4.501476 1.851053 -2.026844 17 1 0 4.439101 1.465866 -3.061389 18 1 0 5.475173 1.485628 -1.635254 19 8 0 0.671317 1.457226 -1.696551 20 8 0 0.670591 3.785766 -1.695527 21 6 0 0.016397 2.621052 -1.123815 22 1 0 0.183098 2.620575 -0.038687 23 1 0 -1.029268 2.620903 -1.455962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388385 0.000000 3 C 2.397464 2.713390 0.000000 4 C 1.407933 2.397483 1.388382 0.000000 5 H 1.086018 2.157591 3.381641 2.167417 0.000000 6 H 2.167405 3.381663 2.157575 1.086012 2.498869 7 C 2.701242 2.142343 2.895314 3.043952 3.360444 8 H 3.340588 2.359366 3.638498 3.891159 3.984083 9 C 3.044200 2.896085 2.141388 2.700960 3.845758 10 H 3.892071 3.639669 2.359794 3.341350 4.790410 11 H 3.387400 3.791315 1.089221 2.152142 4.284560 12 H 2.152223 1.089226 3.791272 3.387456 2.492633 13 C 2.911445 2.542865 1.510109 2.510858 3.993401 14 H 3.852917 3.314195 2.169068 3.403942 4.936685 15 H 3.476290 3.271449 2.128995 2.980378 4.495732 16 C 2.510917 1.510116 2.542832 2.911411 3.477451 17 H 3.403940 2.169054 3.314141 3.852880 4.311408 18 H 2.980543 2.129008 3.271448 3.476267 3.811870 19 O 2.934211 2.798204 3.760726 3.447657 3.145490 20 O 3.448475 3.761844 2.797875 2.934598 3.964508 21 C 3.284167 3.655951 3.655148 3.283873 3.435211 22 H 2.923991 3.677082 3.676258 2.923613 2.818418 23 H 4.361088 4.652276 4.651582 4.360874 4.428587 6 7 8 9 10 6 H 0.000000 7 C 3.845398 0.000000 8 H 4.789528 1.073227 0.000000 9 C 3.360036 1.399536 2.260800 0.000000 10 H 3.984681 2.260558 2.828680 1.073239 0.000000 11 H 2.492498 3.637388 4.424141 2.535530 2.414576 12 H 4.284636 2.536631 2.414335 3.638235 4.425135 13 C 3.477365 3.101235 3.414443 2.730987 2.701781 14 H 4.311393 3.293501 3.459614 2.758369 2.329597 15 H 3.811645 4.182237 4.470967 3.782504 3.682789 16 C 3.993359 2.731442 2.701171 3.101487 3.415332 17 H 4.936643 2.758870 2.329204 3.293930 3.460437 18 H 4.495696 3.783117 3.682357 4.182435 4.471788 19 O 3.963554 1.411436 2.063632 2.291570 3.293055 20 O 3.145718 2.291480 3.293253 1.411477 2.063434 21 C 3.434701 2.304721 3.241483 2.304769 3.241252 22 H 2.817709 2.951357 3.922035 2.951270 3.921938 23 H 4.428202 3.063871 3.844791 3.064036 3.844453 11 12 13 14 15 11 H 0.000000 12 H 4.860157 0.000000 13 C 2.209912 3.518675 0.000000 14 H 2.499993 4.182844 1.105689 0.000000 15 H 2.594465 4.217005 1.111285 1.762868 0.000000 16 C 3.518652 2.209944 1.542586 2.189075 2.177757 17 H 4.182873 2.499894 2.189120 2.314038 2.893055 18 H 4.216923 2.594648 2.177702 2.892920 2.273808 19 O 4.448058 2.911235 4.303931 4.630780 5.326558 20 O 2.910553 4.449217 3.864470 4.007192 4.804123 21 C 4.051811 4.052848 4.639118 4.964393 5.598589 22 H 4.104198 4.105350 4.815619 5.345983 5.642507 23 H 4.929880 4.930761 5.612900 5.814693 6.604817 16 17 18 19 20 16 C 0.000000 17 H 1.105687 0.000000 18 H 1.111289 1.762866 0.000000 19 O 3.864494 4.007375 4.804331 0.000000 20 O 4.304482 4.631326 5.327126 2.328540 0.000000 21 C 4.639428 4.964772 5.599017 1.453079 1.453060 22 H 4.815944 5.346367 5.642977 2.083327 2.083372 23 H 5.613172 5.815029 6.605206 2.074612 2.074564 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097149 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600627 -0.704912 1.452136 2 6 0 0.991021 -1.356864 0.290170 3 6 0 0.989887 1.356525 0.291624 4 6 0 0.600197 0.703021 1.452950 5 1 0 0.139391 -1.251000 2.269745 6 1 0 0.138621 1.247868 2.271187 7 6 0 -0.622437 -0.699155 -0.956347 8 1 0 -0.294697 -1.413387 -1.687289 9 6 0 -0.622569 0.700381 -0.955373 10 1 0 -0.295979 1.415292 -1.686183 11 1 0 0.835172 2.429930 0.190299 12 1 0 0.836914 -2.430226 0.187413 13 6 0 2.080683 0.772060 -0.573821 14 1 0 2.018080 1.158324 -1.607953 15 1 0 3.054040 1.137856 -0.181744 16 6 0 2.081270 -0.770526 -0.574708 17 1 0 2.018895 -1.155713 -1.609253 18 1 0 3.054967 -1.135951 -0.183118 19 8 0 -1.748889 -1.164353 -0.244415 20 8 0 -1.749615 1.164187 -0.243391 21 6 0 -2.403809 -0.000527 0.328321 22 1 0 -2.237108 -0.001004 1.413449 23 1 0 -3.449474 -0.000676 -0.003826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532561 1.0814635 0.9943188 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.135020221428 -1.332090770312 2.744139555113 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.135020221428 -1.332090770312 2.744139555113 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.135020221428 -1.332090770312 2.744139555113 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.135020221428 -1.332090770312 2.744139555113 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.872757885687 -2.564101549802 0.548342039388 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.872757885687 -2.564101549802 0.548342039388 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.872757885687 -2.564101549802 0.548342039388 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.872757885687 -2.564101549802 0.548342039388 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.870615267805 2.563460552321 0.551089701186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.870615267805 2.563460552321 0.551089701186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.870615267805 2.563460552321 0.551089701186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.870615267805 2.563460552321 0.551089701186 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134207811228 1.328517013192 2.745677792185 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.134207811228 1.328517013192 2.745677792185 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.134207811228 1.328517013192 2.745677792185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134207811228 1.328517013192 2.745677792185 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.263410432073 -2.364047478409 4.289196648895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.263410432073 -2.364047478409 4.289196648895 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.261955648291 2.358128683917 4.291921633979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.261955648291 2.358128683917 4.291921633979 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.176235780860 -1.321211467518 -1.807233710598 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.176235780860 -1.321211467518 -1.807233710598 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.176235780860 -1.321211467518 -1.807233710598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.176235780860 -1.321211467518 -1.807233710598 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.556897025341 -2.670914382908 -3.188513909622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.556897025341 -2.670914382908 -3.188513909622 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.176485053698 1.323528285613 -1.805393117344 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.176485053698 1.323528285613 -1.805393117344 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.176485053698 1.323528285613 -1.805393117344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.176485053698 1.323528285613 -1.805393117344 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.559319308603 2.674514245094 -3.186423872519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.559319308603 2.674514245094 -3.186423872519 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.578246420316 4.591902050896 0.359613200771 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.578246420316 4.591902050896 0.359613200771 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.581537729371 -4.592461752418 0.354159451151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.581537729371 -4.592461752418 0.354159451151 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.931920903235 1.458981634778 -1.084364331890 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.931920903235 1.458981634778 -1.084364331890 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.931920903235 1.458981634778 -1.084364331890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.931920903235 1.458981634778 -1.084364331890 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.813618425336 2.188914817421 -3.038590597143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.813618425336 2.188914817421 -3.038590597143 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.771299107460 2.150235776347 -0.343446178886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.771299107460 2.150235776347 -0.343446178886 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.933029983985 -1.456083441717 -1.086040518969 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.933029983985 -1.456083441717 -1.086040518969 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.933029983985 -1.456083441717 -1.086040518969 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.933029983985 -1.456083441717 -1.086040518969 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.815158269380 -2.183981374043 -3.041047241116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.815158269380 -2.183981374043 -3.041047241116 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.773050605746 -2.146636732804 -0.346042662593 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.773050605746 -2.146636732804 -0.346042662593 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.304921619544 -2.200308147441 -0.461877205360 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.304921619544 -2.200308147441 -0.461877205360 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.304921619544 -2.200308147441 -0.461877205360 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.304921619544 -2.200308147441 -0.461877205360 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.306293276190 2.199994742117 -0.459942125800 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.306293276190 2.199994742117 -0.459942125800 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.306293276190 2.199994742117 -0.459942125800 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.306293276190 2.199994742117 -0.459942125800 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542540916285 -0.000995661084 0.620436981084 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542540916285 -0.000995661084 0.620436981084 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542540916285 -0.000995661084 0.620436981084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542540916285 -0.000995661084 0.620436981084 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.227521680265 -0.001897080819 2.671031720210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.227521680265 -0.001897080819 2.671031720210 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.518561393047 -0.001277102507 -0.007229884775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.518561393047 -0.001277102507 -0.007229884775 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6015669925 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485134317 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.76D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24270 -10.24217 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16898 Alpha occ. eigenvalues -- -10.16847 -1.08229 -0.99339 -0.83718 -0.75775 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63858 -0.60826 -0.60504 Alpha occ. eigenvalues -- -0.58893 -0.52806 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41043 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36044 -0.35579 -0.34230 Alpha occ. eigenvalues -- -0.33182 -0.32311 -0.31942 -0.27336 -0.19885 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00594 0.01907 0.07807 0.10111 0.10698 Alpha virt. eigenvalues -- 0.11333 0.12969 0.13653 0.14143 0.14560 Alpha virt. eigenvalues -- 0.16579 0.17115 0.17746 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20490 0.24264 0.24354 0.24619 Alpha virt. eigenvalues -- 0.30904 0.31323 0.32772 0.36075 0.43471 Alpha virt. eigenvalues -- 0.46754 0.47742 0.49767 0.50621 0.52495 Alpha virt. eigenvalues -- 0.53577 0.53753 0.56729 0.56856 0.57742 Alpha virt. eigenvalues -- 0.58338 0.60443 0.64144 0.65225 0.65946 Alpha virt. eigenvalues -- 0.68820 0.70220 0.72663 0.74487 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80105 0.81622 0.83724 0.83794 Alpha virt. eigenvalues -- 0.84859 0.84875 0.86323 0.86490 0.88054 Alpha virt. eigenvalues -- 0.88422 0.89238 0.89325 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94485 0.95440 0.96254 0.98254 1.02985 Alpha virt. eigenvalues -- 1.06446 1.08628 1.12203 1.14494 1.14720 Alpha virt. eigenvalues -- 1.19661 1.22468 1.23181 1.24546 1.29722 Alpha virt. eigenvalues -- 1.34486 1.37465 1.43132 1.44014 1.46363 Alpha virt. eigenvalues -- 1.47644 1.48050 1.54387 1.58079 1.63307 Alpha virt. eigenvalues -- 1.65281 1.65746 1.71048 1.72675 1.75630 Alpha virt. eigenvalues -- 1.76377 1.78708 1.85412 1.86716 1.89044 Alpha virt. eigenvalues -- 1.90428 1.93702 1.97111 1.98519 1.99432 Alpha virt. eigenvalues -- 2.01704 2.02767 2.02907 2.07051 2.09498 Alpha virt. eigenvalues -- 2.12024 2.15201 2.17237 2.19868 2.24163 Alpha virt. eigenvalues -- 2.24892 2.28816 2.29749 2.31931 2.32813 Alpha virt. eigenvalues -- 2.36712 2.40699 2.41051 2.44791 2.45848 Alpha virt. eigenvalues -- 2.46221 2.51505 2.54837 2.59468 2.63285 Alpha virt. eigenvalues -- 2.65849 2.68552 2.69544 2.70088 2.73516 Alpha virt. eigenvalues -- 2.75546 2.83966 2.85331 2.86960 2.93927 Alpha virt. eigenvalues -- 3.12525 3.13292 4.01595 4.11849 4.15134 Alpha virt. eigenvalues -- 4.24722 4.28716 4.38998 4.42128 4.46475 Alpha virt. eigenvalues -- 4.52192 4.64574 4.89271 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24270 -10.24217 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 3 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 6 3S -0.00067 0.00064 0.00131 -0.00004 -0.00142 7 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 8 3PY -0.00022 0.00018 -0.00025 0.00031 -0.00161 9 3PZ 0.00024 -0.00018 -0.00036 -0.00015 -0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 0.00011 13 4XY 0.00001 -0.00002 0.00002 -0.00006 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 17 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 18 2PX -0.00007 -0.00001 -0.00002 0.00004 0.00003 19 2PY 0.00000 -0.00001 0.00004 -0.00005 0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 21 3S 0.00091 -0.00025 -0.00123 0.00201 -0.00438 22 3PX 0.00024 0.00009 0.00029 -0.00110 0.00154 23 3PY 0.00034 -0.00014 -0.00060 0.00031 -0.00116 24 3PZ -0.00032 -0.00010 -0.00042 -0.00013 -0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 26 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 27 4ZZ 0.00002 0.00001 0.00005 -0.00011 0.00018 28 4XY 0.00002 0.00001 0.00003 -0.00010 0.00017 29 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 30 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 32 2S 0.00003 -0.00010 0.00017 -0.00048 -0.00101 33 2PX 0.00000 -0.00007 -0.00002 0.00004 -0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 36 3S -0.00036 0.00087 -0.00123 0.00201 0.00438 37 3PX 0.00006 0.00026 0.00029 -0.00111 -0.00155 38 3PY 0.00018 -0.00032 0.00060 -0.00031 -0.00116 39 3PZ -0.00006 -0.00033 -0.00042 -0.00013 0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00002 0.00005 -0.00011 -0.00018 43 4XY -0.00001 -0.00002 -0.00004 0.00010 0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00001 0.00001 0.00004 46 4 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 47 2S -0.00006 0.00005 -0.00013 -0.00024 -0.00048 48 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 49 2PY 0.00000 0.00002 0.00002 0.00005 -0.00004 50 2PZ 0.00000 -0.00003 -0.00001 0.00016 0.00016 51 3S 0.00072 -0.00058 0.00132 -0.00004 0.00142 52 3PX -0.00005 0.00004 -0.00006 -0.00006 -0.00032 53 3PY -0.00020 0.00020 0.00025 -0.00031 -0.00161 54 3PZ -0.00021 0.00021 -0.00036 -0.00015 0.00004 55 4XX -0.00004 0.00006 -0.00011 -0.00013 -0.00018 56 4YY -0.00002 0.00005 -0.00006 -0.00013 -0.00015 57 4ZZ -0.00002 0.00004 -0.00004 -0.00011 -0.00011 58 4XY 0.00002 -0.00001 -0.00002 0.00006 0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 60 4YZ 0.00001 -0.00001 -0.00001 -0.00004 0.00003 61 5 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 63 6 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 64 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 65 7 C 1S 0.00000 -0.00001 -0.00015 0.70243 -0.70209 66 2S 0.00024 0.00008 -0.00042 0.03472 -0.03580 67 2PX -0.00028 0.00003 -0.00001 -0.00032 0.00027 68 2PY -0.00015 -0.00003 -0.00014 -0.00022 -0.00013 69 2PZ 0.00017 -0.00002 0.00000 0.00053 -0.00063 70 3S -0.00210 0.00001 0.00097 -0.00807 0.02101 71 3PX 0.00114 -0.00038 -0.00072 -0.00015 -0.00040 72 3PY 0.00073 0.00008 0.00052 0.00078 0.00507 73 3PZ -0.00075 0.00033 0.00075 -0.00104 0.00367 74 4XX 0.00014 -0.00003 0.00007 -0.00634 0.00605 75 4YY 0.00010 -0.00010 -0.00004 -0.00637 0.00572 76 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 0.00600 77 4XY 0.00009 0.00003 -0.00004 0.00007 0.00005 78 4XZ -0.00008 0.00001 -0.00015 -0.00017 0.00015 79 4YZ -0.00007 -0.00003 -0.00001 0.00011 -0.00003 80 8 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 81 2S 0.00008 0.00013 0.00034 0.00161 -0.00052 82 9 C 1S -0.00001 0.00000 -0.00015 0.70173 0.70279 83 2S 0.00005 0.00025 -0.00042 0.03468 0.03583 84 2PX 0.00006 -0.00027 -0.00001 -0.00032 -0.00027 85 2PY 0.00001 0.00015 0.00014 0.00022 -0.00013 86 2PZ -0.00004 0.00017 0.00000 0.00053 0.00063 87 3S 0.00028 -0.00208 0.00097 -0.00806 -0.02102 88 3PX -0.00053 0.00109 -0.00072 -0.00015 0.00040 89 3PY 0.00002 -0.00074 -0.00052 -0.00078 0.00507 90 3PZ 0.00043 -0.00071 0.00075 -0.00103 -0.00366 91 4XX -0.00005 0.00013 0.00007 -0.00633 -0.00606 92 4YY -0.00011 0.00009 -0.00004 -0.00637 -0.00573 93 4ZZ -0.00004 0.00005 -0.00006 -0.00632 -0.00601 94 4XY -0.00001 -0.00009 0.00004 -0.00007 0.00005 95 4XZ 0.00002 -0.00007 -0.00015 -0.00017 -0.00015 96 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00003 97 10 H 1S 0.00006 0.00011 0.00006 -0.00022 -0.00011 98 2S 0.00011 0.00010 0.00034 0.00161 0.00052 99 11 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 100 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 102 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 103 13 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 104 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00011 105 2PX 0.00001 -0.00001 0.00001 0.00014 0.00013 106 2PY -0.00002 -0.00002 0.00004 0.00003 -0.00001 107 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 108 3S 0.00034 -0.00095 0.00014 0.00028 -0.00031 109 3PX -0.00020 0.00048 -0.00023 -0.00037 -0.00039 110 3PY -0.00015 0.00002 -0.00017 0.00004 0.00019 111 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 112 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 113 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 114 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 116 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 117 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 118 14 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 119 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 120 15 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 121 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 123 2S 0.00014 -0.00002 -0.00005 -0.00012 0.00011 124 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 125 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 126 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 127 3S -0.00098 0.00022 0.00014 0.00028 0.00031 128 3PX 0.00050 -0.00013 -0.00023 -0.00036 0.00039 129 3PY -0.00004 0.00015 0.00017 -0.00004 0.00019 130 3PZ -0.00012 0.00000 0.00008 -0.00035 0.00053 131 4XX 0.00000 0.00000 0.00000 -0.00004 0.00002 132 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00005 133 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 134 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 135 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 136 4YZ 0.00001 0.00000 0.00001 -0.00002 0.00006 137 17 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 138 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 139 18 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 140 2S -0.00009 0.00004 0.00008 0.00039 -0.00043 141 19 O 1S 0.99067 0.06370 -0.00008 -0.00004 0.00015 142 2S 0.02567 0.00171 -0.00008 0.00002 0.00046 143 2PX 0.00024 0.00001 0.00008 -0.00008 0.00005 144 2PY 0.00086 0.00004 0.00000 0.00003 0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 146 3S 0.01300 0.00069 0.00171 0.00047 -0.00429 147 3PX 0.00038 -0.00008 -0.00059 0.00046 -0.00080 148 3PY 0.00038 0.00013 -0.00011 -0.00060 -0.00050 149 3PZ -0.00015 0.00000 0.00043 -0.00024 0.00001 150 4XX -0.00818 -0.00051 -0.00019 -0.00020 0.00042 151 4YY -0.00825 -0.00056 -0.00051 -0.00005 0.00042 152 4ZZ -0.00817 -0.00050 -0.00007 -0.00008 0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00009 0.00015 154 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 156 20 O 1S -0.06369 0.99067 -0.00008 -0.00004 -0.00015 157 2S -0.00159 0.02568 -0.00008 0.00002 -0.00046 158 2PX -0.00002 0.00024 0.00008 -0.00008 -0.00005 159 2PY 0.00007 -0.00085 0.00000 -0.00003 0.00004 160 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 161 3S -0.00098 0.01298 0.00171 0.00046 0.00429 162 3PX -0.00013 0.00037 -0.00059 0.00046 0.00080 163 3PY -0.00008 -0.00039 0.00011 0.00060 -0.00050 164 3PZ 0.00002 -0.00015 0.00043 -0.00024 -0.00001 165 4XX 0.00054 -0.00817 -0.00019 -0.00020 -0.00042 166 4YY 0.00050 -0.00825 -0.00052 -0.00005 -0.00042 167 4ZZ 0.00055 -0.00817 -0.00007 -0.00008 -0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 170 4YZ 0.00000 0.00001 0.00018 -0.00005 -0.00012 171 21 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 172 2S 0.00018 0.00021 0.04856 -0.00063 0.00000 173 2PX 0.00012 0.00014 0.00075 0.00005 0.00000 174 2PY -0.00030 0.00026 0.00000 0.00000 -0.00012 175 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 176 3S -0.00180 -0.00205 -0.01419 0.00283 0.00000 177 3PX -0.00038 -0.00043 -0.00099 0.00136 0.00000 178 3PY 0.00081 -0.00071 0.00000 0.00000 -0.00018 179 3PZ 0.00039 0.00044 0.00022 -0.00067 0.00000 180 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 181 4YY 0.00028 0.00032 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00013 -0.00011 0.00000 0.00000 -0.00002 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3PX 0.23157 178 3PY 0.10868 179 3PZ 0.24866 180 4XX 0.01213 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53879 187 2S 0.31008 188 23 H 1S 0.53920 189 2S 0.31088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882481 0.527937 -0.040463 0.551449 0.368947 -0.050664 2 C 0.527937 5.034224 -0.023541 -0.040493 -0.050523 0.005936 3 C -0.040463 -0.023541 5.034193 0.527840 0.005936 -0.050520 4 C 0.551449 -0.040493 0.527840 4.882803 -0.050671 0.368951 5 H 0.368947 -0.050523 0.005936 -0.050671 0.612714 -0.007234 6 H -0.050664 0.005936 -0.050520 0.368951 -0.007234 0.612709 7 C -0.021663 0.159166 -0.012662 -0.036114 0.000662 0.000523 8 H 0.000166 -0.034843 0.002271 0.001387 -0.000176 0.000013 9 C -0.036022 -0.012642 0.159291 -0.021735 0.000524 0.000658 10 H 0.001384 0.002268 -0.034851 0.000180 0.000013 -0.000176 11 H 0.006847 0.000279 0.361981 -0.036896 -0.000140 -0.007365 12 H -0.036890 0.361980 0.000278 0.006846 -0.007362 -0.000140 13 C -0.029302 -0.038517 0.365846 -0.024941 -0.000132 0.005176 14 H 0.000770 0.002021 -0.039160 0.004053 0.000015 -0.000175 15 H 0.002368 0.002069 -0.033015 -0.006293 0.000005 -0.000024 16 C -0.024950 0.365940 -0.038501 -0.029305 0.005175 -0.000131 17 H 0.004051 -0.039160 0.002018 0.000771 -0.000175 0.000015 18 H -0.006292 -0.033038 0.002075 0.002367 -0.000024 0.000005 19 O 0.003098 -0.032981 -0.000170 0.002964 0.000090 -0.000045 20 O 0.002944 -0.000163 -0.032992 0.003099 -0.000046 0.000094 21 C -0.000118 0.000365 0.000362 -0.000109 -0.000235 -0.000235 22 H -0.000761 0.001402 0.001407 -0.000765 0.001128 0.001129 23 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 7 8 9 10 11 12 1 C -0.021663 0.000166 -0.036022 0.001384 0.006847 -0.036890 2 C 0.159166 -0.034843 -0.012642 0.002268 0.000279 0.361980 3 C -0.012662 0.002271 0.159291 -0.034851 0.361981 0.000278 4 C -0.036114 0.001387 -0.021735 0.000180 -0.036896 0.006846 5 H 0.000662 -0.000176 0.000524 0.000013 -0.000140 -0.007362 6 H 0.000523 0.000013 0.000658 -0.000176 -0.007365 -0.000140 7 C 4.932003 0.367967 0.471359 -0.040657 0.001641 -0.014487 8 H 0.367967 0.562654 -0.040670 -0.001620 -0.000062 -0.000541 9 C 0.471359 -0.040670 4.932073 0.367960 -0.014516 0.001635 10 H -0.040657 -0.001620 0.367960 0.562718 -0.000548 -0.000062 11 H 0.001641 -0.000062 -0.014516 -0.000548 0.607338 -0.000004 12 H -0.014487 -0.000541 0.001635 -0.000062 -0.000004 0.607341 13 C -0.013002 0.000144 -0.025204 -0.002545 -0.051150 0.005493 14 H 0.000644 -0.000587 -0.006428 0.008626 -0.001363 -0.000179 15 H 0.000493 0.000025 0.002913 -0.000343 -0.000900 -0.000119 16 C -0.025113 -0.002550 -0.012971 0.000140 0.005493 -0.051160 17 H -0.006433 0.008630 0.000642 -0.000586 -0.000179 -0.001366 18 H 0.002910 -0.000344 0.000493 0.000025 -0.000119 -0.000896 19 O 0.226601 -0.034795 -0.036301 0.002058 -0.000020 0.001670 20 O -0.036308 0.002057 0.226606 -0.034817 0.001672 -0.000020 21 C -0.053320 0.005551 -0.053356 0.005551 -0.000118 -0.000118 22 H 0.003755 -0.000344 0.003739 -0.000345 -0.000006 -0.000006 23 H 0.004151 0.000066 0.004165 0.000066 0.000001 0.000001 13 14 15 16 17 18 1 C -0.029302 0.000770 0.002368 -0.024950 0.004051 -0.006292 2 C -0.038517 0.002021 0.002069 0.365940 -0.039160 -0.033038 3 C 0.365846 -0.039160 -0.033015 -0.038501 0.002018 0.002075 4 C -0.024941 0.004053 -0.006293 -0.029305 0.000771 0.002367 5 H -0.000132 0.000015 0.000005 0.005175 -0.000175 -0.000024 6 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000005 7 C -0.013002 0.000644 0.000493 -0.025113 -0.006433 0.002910 8 H 0.000144 -0.000587 0.000025 -0.002550 0.008630 -0.000344 9 C -0.025204 -0.006428 0.002913 -0.012971 0.000642 0.000493 10 H -0.002545 0.008626 -0.000343 0.000140 -0.000586 0.000025 11 H -0.051150 -0.001363 -0.000900 0.005493 -0.000179 -0.000119 12 H 0.005493 -0.000179 -0.000119 -0.051160 -0.001366 -0.000896 13 C 5.086161 0.359010 0.363272 0.334360 -0.030671 -0.035452 14 H 0.359010 0.627271 -0.042677 -0.030682 -0.012254 0.004906 15 H 0.363272 -0.042677 0.608933 -0.035426 0.004904 -0.011026 16 C 0.334360 -0.030682 -0.035426 5.085977 0.359019 0.363289 17 H -0.030671 -0.012254 0.004904 0.359019 0.627273 -0.042688 18 H -0.035452 0.004906 -0.011026 0.363289 -0.042688 0.608970 19 O 0.000257 -0.000005 -0.000001 0.000864 0.000187 -0.000042 20 O 0.000868 0.000187 -0.000042 0.000256 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 23 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 19 20 21 22 23 1 C 0.003098 0.002944 -0.000118 -0.000761 0.000462 2 C -0.032981 -0.000163 0.000365 0.001402 -0.000134 3 C -0.000170 -0.032992 0.000362 0.001407 -0.000134 4 C 0.002964 0.003099 -0.000109 -0.000765 0.000462 5 H 0.000090 -0.000046 -0.000235 0.001128 -0.000005 6 H -0.000045 0.000094 -0.000235 0.001129 -0.000005 7 C 0.226601 -0.036308 -0.053320 0.003755 0.004151 8 H -0.034795 0.002057 0.005551 -0.000344 0.000066 9 C -0.036301 0.226606 -0.053356 0.003739 0.004165 10 H 0.002058 -0.034817 0.005551 -0.000345 0.000066 11 H -0.000020 0.001672 -0.000118 -0.000006 0.000001 12 H 0.001670 -0.000020 -0.000118 -0.000006 0.000001 13 C 0.000257 0.000868 -0.000034 -0.000039 0.000005 14 H -0.000005 0.000187 -0.000011 -0.000003 0.000000 15 H -0.000001 -0.000042 0.000001 0.000002 0.000000 16 C 0.000864 0.000256 -0.000034 -0.000039 0.000005 17 H 0.000187 -0.000005 -0.000011 -0.000003 0.000000 18 H -0.000042 -0.000001 0.000001 0.000002 0.000000 19 O 8.234563 -0.040869 0.250609 -0.044669 -0.037530 20 O -0.040869 8.234623 0.250657 -0.044658 -0.037542 21 C 0.250609 0.250657 4.669279 0.361531 0.355663 22 H -0.044669 -0.044658 0.361531 0.626089 -0.059675 23 H -0.037530 -0.037542 0.355663 -0.059675 0.620059 Mulliken charges: 1 1 C -0.105778 2 C -0.157552 3 C -0.157489 4 C -0.105852 5 H 0.121513 6 H 0.121506 7 C 0.087884 8 H 0.165598 9 C 0.087786 10 H 0.165560 11 H 0.128133 12 H 0.128107 13 C -0.269603 14 H 0.126021 15 H 0.144880 16 C -0.269657 17 H 0.126023 18 H 0.144879 19 O -0.495534 20 O -0.495600 21 C 0.208127 22 H 0.151130 23 H 0.149918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015735 2 C -0.029445 3 C -0.029356 4 C 0.015654 7 C 0.253483 9 C 0.253346 13 C 0.001298 16 C 0.001244 19 O -0.495534 20 O -0.495600 21 C 0.509176 APT charges: 1 1 C -0.497454 2 C -0.482049 3 C -0.482183 4 C -0.497494 5 H 0.489327 6 H 0.489278 7 C -0.353594 8 H 0.483127 9 C -0.353904 10 H 0.483345 11 H 0.466470 12 H 0.466541 13 C -0.945838 14 H 0.407763 15 H 0.558108 16 C -0.945986 17 H 0.407792 18 H 0.558115 19 O -0.332988 20 O -0.333040 21 C -0.524139 22 H 0.304381 23 H 0.634421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008127 2 C -0.015508 3 C -0.015713 4 C -0.008216 7 C 0.129534 9 C 0.129441 13 C 0.020033 16 C 0.019921 19 O -0.332988 20 O -0.333040 21 C 0.414663 Electronic spatial extent (au): = 1410.8851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4381 Y= 0.0002 Z= -0.6641 Tot= 0.7956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6278 YY= -66.2823 ZZ= -62.7782 XY= 0.0033 XZ= -3.8721 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0650 YY= -1.7195 ZZ= 1.7845 XY= 0.0033 XZ= -3.8721 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3732 YYY= 0.0047 ZZZ= -3.1481 XYY= 4.3874 XXY= -0.0098 XXZ= 2.3046 XZZ= -9.7978 YZZ= -0.0033 YYZ= -2.9573 XYZ= 0.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6661 YYYY= -455.1917 ZZZZ= -374.2145 XXXY= 0.0432 XXXZ= -9.5921 YYYX= -0.0080 YYYZ= -0.0048 ZZZX= -10.5773 ZZZY= 0.0026 XXYY= -266.3746 XXZZ= -239.5840 YYZZ= -133.3019 XXYZ= -0.0017 YYXZ= -2.6184 ZZXY= -0.0032 N-N= 6.586015669925D+02 E-N=-2.482271783540D+03 KE= 4.957885622706D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163919 29.027137 2 O -19.163890 29.027142 3 O -10.286455 15.889739 4 O -10.242704 15.882585 5 O -10.242169 15.893712 6 O -10.187141 15.884680 7 O -10.187124 15.886396 8 O -10.186832 15.885183 9 O -10.186666 15.891319 10 O -10.168975 15.876894 11 O -10.168466 15.886268 12 O -1.082292 2.281209 13 O -0.993390 2.765527 14 O -0.837181 1.387747 15 O -0.757746 1.701482 16 O -0.738120 1.479142 17 O -0.733936 1.508593 18 O -0.638581 1.878807 19 O -0.608262 1.658258 20 O -0.605044 1.474396 21 O -0.588934 1.404287 22 O -0.528058 1.220363 23 O -0.500990 1.094781 24 O -0.491867 1.131583 25 O -0.473680 1.379857 26 O -0.455837 1.073728 27 O -0.443123 1.579159 28 O -0.425367 1.499198 29 O -0.410435 1.463066 30 O -0.399142 1.225053 31 O -0.392701 1.412106 32 O -0.383709 1.619535 33 O -0.360437 1.478542 34 O -0.355787 1.406969 35 O -0.342297 2.175100 36 O -0.331820 1.831842 37 O -0.323111 1.599685 38 O -0.319423 1.390349 39 O -0.273359 1.543131 40 O -0.198846 1.477192 41 O -0.186867 1.722539 42 V 0.005942 1.530761 43 V 0.019070 1.559253 44 V 0.078068 0.905451 45 V 0.101107 1.301603 46 V 0.106980 1.766071 47 V 0.113330 0.960085 48 V 0.129690 1.412869 49 V 0.136529 1.020810 50 V 0.141434 1.650527 51 V 0.145597 1.326955 52 V 0.165788 1.506970 53 V 0.171151 1.265960 54 V 0.177462 2.081639 55 V 0.186048 1.325147 56 V 0.193992 1.257409 57 V 0.201050 1.189915 58 V 0.204905 1.858084 59 V 0.242639 1.294800 60 V 0.243543 1.344166 61 V 0.246192 1.479949 62 V 0.309036 1.659851 63 V 0.313234 1.479145 64 V 0.327716 1.969399 65 V 0.360749 2.361328 66 V 0.434715 1.985422 67 V 0.467544 1.773569 68 V 0.477424 1.914459 69 V 0.497668 1.773482 70 V 0.506210 2.036727 71 V 0.524947 2.185545 72 V 0.535767 2.539112 73 V 0.537526 1.838511 74 V 0.567289 1.920794 75 V 0.568560 2.043460 76 V 0.577418 1.970524 77 V 0.583382 2.334018 78 V 0.604427 2.045650 79 V 0.641445 2.022206 80 V 0.652247 2.614600 81 V 0.659458 2.489454 82 V 0.688205 2.482750 83 V 0.702202 2.264583 84 V 0.726629 2.406845 85 V 0.744867 2.523039 86 V 0.774374 2.631285 87 V 0.775899 2.353849 88 V 0.801045 2.692818 89 V 0.816223 2.476416 90 V 0.837239 2.554666 91 V 0.837936 2.585461 92 V 0.848586 2.554737 93 V 0.848750 2.770644 94 V 0.863234 2.746136 95 V 0.864898 2.527236 96 V 0.880543 2.371577 97 V 0.884222 2.798433 98 V 0.892376 2.699145 99 V 0.893255 2.452168 100 V 0.907807 2.747522 101 V 0.938230 2.572315 102 V 0.944849 2.524187 103 V 0.954402 2.754975 104 V 0.962536 2.530514 105 V 0.982536 2.441209 106 V 1.029855 2.689958 107 V 1.064464 2.450873 108 V 1.086283 2.994320 109 V 1.122026 2.877669 110 V 1.144940 2.502867 111 V 1.147205 2.553639 112 V 1.196614 2.585878 113 V 1.224680 2.451489 114 V 1.231807 2.875826 115 V 1.245465 2.479286 116 V 1.297224 2.511066 117 V 1.344860 2.607461 118 V 1.374646 3.124370 119 V 1.431321 2.578177 120 V 1.440141 2.656430 121 V 1.463634 2.576330 122 V 1.476438 2.706116 123 V 1.480499 2.654337 124 V 1.543866 2.793709 125 V 1.580792 2.915804 126 V 1.633072 2.802650 127 V 1.652811 2.866681 128 V 1.657458 2.802556 129 V 1.710480 2.860717 130 V 1.726754 2.975183 131 V 1.756300 2.871134 132 V 1.763768 3.101038 133 V 1.787083 3.000183 134 V 1.854125 3.079397 135 V 1.867165 3.244001 136 V 1.890438 3.359143 137 V 1.904282 3.244880 138 V 1.937022 3.850701 139 V 1.971111 3.351577 140 V 1.985195 3.390080 141 V 1.994317 3.626933 142 V 2.017038 3.348252 143 V 2.027674 3.710293 144 V 2.029067 3.573774 145 V 2.070510 3.515104 146 V 2.094978 3.415779 147 V 2.120237 3.509875 148 V 2.152008 3.660248 149 V 2.172375 3.668798 150 V 2.198684 3.524632 151 V 2.241626 3.550225 152 V 2.248916 3.643035 153 V 2.288164 3.667220 154 V 2.297494 3.636110 155 V 2.319306 3.622523 156 V 2.328128 3.671658 157 V 2.367123 3.732672 158 V 2.406993 3.698379 159 V 2.410512 3.830471 160 V 2.447913 3.862804 161 V 2.458481 3.838397 162 V 2.462210 3.861138 163 V 2.515053 3.920954 164 V 2.548374 4.010834 165 V 2.594679 4.321031 166 V 2.632846 4.380030 167 V 2.658493 4.255590 168 V 2.685516 4.264917 169 V 2.695439 4.394526 170 V 2.700883 4.328492 171 V 2.735161 4.248727 172 V 2.755460 4.280568 173 V 2.839659 4.446566 174 V 2.853305 4.627468 175 V 2.869598 4.634619 176 V 2.939273 4.755985 177 V 3.125248 4.954272 178 V 3.132923 4.821372 179 V 4.015952 10.859548 180 V 4.118487 10.602685 181 V 4.151344 10.153153 182 V 4.247222 10.260263 183 V 4.287163 10.375066 184 V 4.389981 10.568910 185 V 4.421281 10.507517 186 V 4.464754 10.424809 187 V 4.521924 10.546793 188 V 4.645742 10.712807 189 V 4.892715 11.636777 Total kinetic energy from orbitals= 4.957885622706D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.814 -0.026 173.589 16.446 0.013 165.691 Calling FoFJK, ICntrl= 100147 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 0.004980261 0.015261918 0.013693956 2 6 -0.011031868 0.001704941 -0.018280878 3 6 -0.011052526 -0.001641965 -0.018331048 4 6 0.004963785 -0.015292550 0.013726158 5 1 -0.001486186 -0.000383369 -0.000143146 6 1 -0.001486221 0.000383984 -0.000139383 7 6 -0.004249413 -0.014585902 0.020538103 8 1 -0.000393823 0.003920327 -0.011780721 9 6 -0.004275195 0.014501030 0.020519887 10 1 -0.000341988 -0.003896947 -0.011765536 11 1 0.001661951 0.000156806 0.003612190 12 1 0.001650954 -0.000152192 0.003610775 13 6 0.014049465 0.008920452 -0.000106139 14 1 -0.000766559 0.000221810 0.004953367 15 1 -0.005668677 -0.002522321 -0.003753991 16 6 0.014051342 -0.008915937 -0.000095428 17 1 -0.000764649 -0.000223170 0.004949109 18 1 -0.005669559 0.002514529 -0.003754476 19 8 -0.003990158 0.018086961 -0.000496822 20 8 -0.003988546 -0.018076578 -0.000464470 21 6 0.022868942 0.000024103 -0.021294958 22 1 -0.008499374 -0.000001805 -0.002826304 23 1 -0.000561960 -0.000004125 0.007629757 ------------------------------------------------------------------- Cartesian Forces: Max 0.022868942 RMS 0.009301147 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015495350 RMS 0.003592564 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04162 0.00021 0.00189 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02300 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05195 0.05539 0.07206 0.07278 0.07504 Eigenvalues --- 0.07652 0.07882 0.08526 0.09267 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11897 0.12701 0.14578 0.18653 0.19119 Eigenvalues --- 0.23561 0.25502 0.25893 0.26150 0.28651 Eigenvalues --- 0.29814 0.29992 0.30414 0.31515 0.31910 Eigenvalues --- 0.32168 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36062 0.37418 0.38794 0.39132 Eigenvalues --- 0.41538 0.41712 0.43880 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55211 -0.55172 -0.18630 0.18621 -0.14233 D63 R13 D33 D3 D34 1 0.14230 0.13205 -0.12183 0.12179 -0.12044 RFO step: Lambda0=4.239940576D-03 Lambda=-1.19646871D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03928823 RMS(Int)= 0.00049676 Iteration 2 RMS(Cart)= 0.00048898 RMS(Int)= 0.00016058 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62367 0.01190 0.00000 -0.00457 -0.00470 2.61896 R2 2.66061 -0.01160 0.00000 0.00279 0.00250 2.66311 R3 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04844 0.00081 0.00000 0.18352 0.18364 4.23208 R5 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R6 2.85370 0.00360 0.00000 0.00561 0.00556 2.85927 R7 2.62366 0.01194 0.00000 -0.00452 -0.00465 2.61901 R8 4.04664 0.00079 0.00000 0.18375 0.18387 4.23051 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85369 0.00362 0.00000 0.00563 0.00559 2.85928 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02811 0.00529 0.00000 0.00886 0.00886 2.03697 R13 2.64474 0.00239 0.00000 -0.02315 -0.02299 2.62175 R14 2.66723 -0.00894 0.00000 -0.03079 -0.03087 2.63636 R15 2.02813 0.00531 0.00000 0.00887 0.00887 2.03700 R16 2.66730 -0.00891 0.00000 -0.03073 -0.03081 2.63649 R17 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R18 2.10002 -0.00712 0.00000 -0.01744 -0.01744 2.08258 R19 2.91507 0.00337 0.00000 0.01874 0.01863 2.93369 R20 2.08945 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R21 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08259 R22 2.74592 -0.01548 0.00000 -0.04366 -0.04346 2.70246 R23 2.74589 -0.01550 0.00000 -0.04369 -0.04349 2.70240 R24 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R25 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07562 A1 2.06025 -0.00029 0.00000 0.00497 0.00482 2.06507 A2 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A3 2.09702 0.00014 0.00000 -0.00219 -0.00231 2.09471 A4 1.70220 0.00252 0.00000 0.00317 0.00318 1.70538 A5 2.09660 -0.00077 0.00000 -0.00755 -0.00769 2.08891 A6 2.09440 0.00007 0.00000 0.00592 0.00607 2.10047 A7 1.71236 0.00001 0.00000 0.00307 0.00326 1.71561 A8 1.66222 0.00103 0.00000 -0.01265 -0.01282 1.64940 A9 2.01610 -0.00079 0.00000 0.00425 0.00424 2.02034 A10 1.70270 0.00251 0.00000 0.00308 0.00309 1.70579 A11 2.09648 -0.00076 0.00000 -0.00751 -0.00765 2.08883 A12 2.09433 0.00007 0.00000 0.00593 0.00608 2.10041 A13 1.71210 0.00003 0.00000 0.00313 0.00331 1.71541 A14 1.66251 0.00102 0.00000 -0.01272 -0.01289 1.64962 A15 2.01607 -0.00079 0.00000 0.00425 0.00424 2.02030 A16 2.06023 -0.00031 0.00000 0.00494 0.00478 2.06501 A17 2.09701 0.00015 0.00000 -0.00217 -0.00229 2.09472 A18 2.10990 -0.00010 0.00000 -0.00748 -0.00757 2.10233 A19 1.53277 0.00227 0.00000 0.00140 0.00057 1.53334 A20 1.88249 -0.00063 0.00000 -0.00888 -0.00866 1.87383 A21 1.77868 0.00559 0.00000 0.01682 0.01674 1.79542 A22 2.29963 -0.00319 0.00000 -0.03812 -0.03820 2.26143 A23 1.94756 0.00301 0.00000 0.03824 0.03836 1.98592 A24 1.90622 -0.00305 0.00000 -0.00134 -0.00142 1.90480 A25 1.88257 -0.00058 0.00000 -0.00878 -0.00857 1.87400 A26 1.53407 0.00224 0.00000 0.00098 0.00015 1.53422 A27 1.77913 0.00557 0.00000 0.01662 0.01653 1.79566 A28 2.29912 -0.00319 0.00000 -0.03796 -0.03804 2.26108 A29 1.90606 -0.00306 0.00000 -0.00132 -0.00140 1.90467 A30 1.94720 0.00301 0.00000 0.03834 0.03848 1.98568 A31 1.93896 -0.00148 0.00000 -0.00835 -0.00827 1.93069 A32 1.87872 0.00170 0.00000 0.00320 0.00326 1.88198 A33 1.96887 -0.00151 0.00000 -0.00031 -0.00051 1.96836 A34 1.83857 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A35 1.92711 0.00171 0.00000 0.00919 0.00918 1.93629 A36 1.90608 0.00023 0.00000 -0.00332 -0.00318 1.90289 A37 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A38 1.93894 -0.00148 0.00000 -0.00832 -0.00825 1.93069 A39 1.87873 0.00170 0.00000 0.00320 0.00325 1.88198 A40 1.92718 0.00171 0.00000 0.00916 0.00915 1.93632 A41 1.90600 0.00023 0.00000 -0.00329 -0.00315 1.90285 A42 1.83856 -0.00054 0.00000 -0.00059 -0.00061 1.83795 A43 1.86977 0.00120 0.00000 -0.00281 -0.00282 1.86695 A44 1.86980 0.00120 0.00000 -0.00283 -0.00283 1.86697 A45 1.85876 0.00362 0.00000 0.01212 0.01203 1.87079 A46 1.89737 0.00172 0.00000 0.01534 0.01504 1.91240 A47 1.88612 0.00076 0.00000 0.01877 0.01838 1.90451 A48 1.89745 0.00172 0.00000 0.01535 0.01504 1.91249 A49 1.88608 0.00076 0.00000 0.01881 0.01842 1.90450 A50 2.03079 -0.00764 0.00000 -0.07376 -0.07368 1.95711 D1 -1.13608 0.00078 0.00000 -0.00664 -0.00644 -1.14252 D2 -2.95052 -0.00061 0.00000 -0.01018 -0.01013 -2.96065 D3 0.61839 0.00355 0.00000 -0.01820 -0.01817 0.60022 D4 1.81451 -0.00075 0.00000 -0.03470 -0.03454 1.77997 D5 0.00007 -0.00214 0.00000 -0.03823 -0.03823 -0.03816 D6 -2.71421 0.00202 0.00000 -0.04625 -0.04627 -2.76048 D7 0.00027 0.00000 0.00000 -0.00004 -0.00004 0.00022 D8 2.95204 -0.00155 0.00000 -0.02846 -0.02858 2.92346 D9 -2.95178 0.00155 0.00000 0.02841 0.02853 -2.92325 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -2.95438 -0.00330 0.00000 -0.04662 -0.04657 -3.00095 D12 0.99933 -0.00062 0.00000 -0.00375 -0.00364 0.99568 D13 -1.00646 0.00050 0.00000 -0.00649 -0.00626 -1.01271 D14 -0.82472 -0.00347 0.00000 -0.05292 -0.05296 -0.87768 D15 3.12899 -0.00078 0.00000 -0.01005 -0.01004 3.11895 D16 1.12320 0.00033 0.00000 -0.01279 -0.01265 1.11056 D17 1.21281 -0.00406 0.00000 -0.05063 -0.05069 1.16212 D18 -1.11666 -0.00138 0.00000 -0.00776 -0.00777 -1.12443 D19 -3.12245 -0.00026 0.00000 -0.01050 -0.01038 -3.13283 D20 -0.58851 -0.00301 0.00000 0.01894 0.01886 -0.56965 D21 -2.76324 -0.00298 0.00000 0.01352 0.01356 -2.74968 D22 1.51543 -0.00251 0.00000 0.01680 0.01680 1.53223 D23 1.18861 0.00059 0.00000 0.01622 0.01602 1.20463 D24 -0.98612 0.00062 0.00000 0.01081 0.01072 -0.97539 D25 -2.99064 0.00109 0.00000 0.01408 0.01397 -2.97667 D26 2.96152 0.00097 0.00000 0.01408 0.01396 2.97549 D27 0.78679 0.00101 0.00000 0.00867 0.00867 0.79546 D28 -1.21773 0.00147 0.00000 0.01195 0.01191 -1.20581 D29 1.13625 -0.00079 0.00000 0.00659 0.00639 1.14263 D30 -1.81406 0.00074 0.00000 0.03460 0.03445 -1.77962 D31 2.95066 0.00061 0.00000 0.01014 0.01010 2.96075 D32 0.00035 0.00214 0.00000 0.03816 0.03816 0.03850 D33 -0.61885 -0.00355 0.00000 0.01828 0.01825 -0.60061 D34 2.71402 -0.00202 0.00000 0.04629 0.04631 2.76033 D35 -0.99919 0.00062 0.00000 0.00375 0.00364 -0.99555 D36 2.95451 0.00331 0.00000 0.04662 0.04657 3.00108 D37 1.00666 -0.00050 0.00000 0.00645 0.00622 1.01287 D38 -3.12879 0.00078 0.00000 0.01001 0.01000 -3.11879 D39 0.82492 0.00347 0.00000 0.05288 0.05293 0.87784 D40 -1.12294 -0.00034 0.00000 0.01271 0.01257 -1.11037 D41 1.11688 0.00138 0.00000 0.00773 0.00774 1.12462 D42 -1.21260 0.00407 0.00000 0.05060 0.05066 -1.16194 D43 3.12273 0.00026 0.00000 0.01043 0.01031 3.13304 D44 2.76345 0.00297 0.00000 -0.01353 -0.01357 2.74988 D45 -1.51520 0.00251 0.00000 -0.01680 -0.01681 -1.53201 D46 0.58881 0.00301 0.00000 -0.01898 -0.01890 0.56991 D47 0.98558 -0.00061 0.00000 -0.01067 -0.01059 0.97499 D48 2.99012 -0.00107 0.00000 -0.01394 -0.01383 2.97629 D49 -1.18906 -0.00058 0.00000 -0.01611 -0.01591 -1.20497 D50 -0.78719 -0.00101 0.00000 -0.00856 -0.00856 -0.79575 D51 1.21735 -0.00147 0.00000 -0.01183 -0.01180 1.20555 D52 -2.96183 -0.00097 0.00000 -0.01401 -0.01389 -2.97572 D53 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D54 1.80870 0.00090 0.00000 -0.02812 -0.02778 1.78092 D55 -1.92037 -0.00473 0.00000 -0.01434 -0.01429 -1.93466 D56 -1.80720 -0.00092 0.00000 0.02764 0.02731 -1.77988 D57 0.00160 -0.00002 0.00000 -0.00048 -0.00048 0.00112 D58 2.55571 -0.00565 0.00000 0.01330 0.01302 2.56873 D59 1.91969 0.00474 0.00000 0.01453 0.01448 1.93418 D60 -2.55470 0.00564 0.00000 -0.01359 -0.01331 -2.56800 D61 -0.00058 0.00000 0.00000 0.00019 0.00019 -0.00039 D62 1.89200 0.00058 0.00000 0.01081 0.01089 1.90289 D63 -2.77871 0.00602 0.00000 0.02786 0.02796 -2.75075 D64 -0.09626 -0.00019 0.00000 0.01333 0.01324 -0.08303 D65 -1.89132 -0.00062 0.00000 -0.01112 -0.01120 -1.90252 D66 0.09719 0.00019 0.00000 -0.01364 -0.01354 0.08365 D67 2.77785 -0.00602 0.00000 -0.02770 -0.02778 2.75008 D68 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00009 D69 2.18104 -0.00176 0.00000 -0.00411 -0.00418 2.17686 D70 -2.08837 -0.00133 0.00000 -0.00157 -0.00161 -2.08997 D71 -2.18121 0.00177 0.00000 0.00414 0.00421 -2.17700 D72 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D73 2.01371 0.00044 0.00000 0.00255 0.00259 2.01630 D74 2.08818 0.00133 0.00000 0.00158 0.00162 2.08980 D75 -2.01386 -0.00044 0.00000 -0.00255 -0.00258 -2.01644 D76 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D77 0.15284 0.00084 0.00000 -0.02005 -0.02006 0.13278 D78 -1.88882 -0.00396 0.00000 -0.05219 -0.05241 -1.94123 D79 2.17567 0.00393 0.00000 0.01705 0.01732 2.19299 D80 -0.15319 -0.00084 0.00000 0.02017 0.02017 -0.13301 D81 1.88842 0.00396 0.00000 0.05230 0.05252 1.94094 D82 -2.17605 -0.00393 0.00000 -0.01691 -0.01718 -2.19323 Item Value Threshold Converged? Maximum Force 0.015495 0.000450 NO RMS Force 0.003593 0.000300 NO Maximum Displacement 0.190964 0.001800 NO RMS Displacement 0.039244 0.001200 NO Predicted change in Energy=-3.989381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.077201 1.916047 0.033100 2 6 0 3.452911 1.259395 -1.128089 3 6 0 3.451829 3.983498 -1.126617 4 6 0 3.076766 3.325303 0.033934 5 1 0 2.600749 1.371603 0.844404 6 1 0 2.599969 3.868494 0.845870 7 6 0 1.747871 1.928435 -2.416760 8 1 0 2.100639 1.242323 -3.169561 9 6 0 1.747748 3.315806 -2.415809 10 1 0 2.099657 4.002733 -3.168293 11 1 0 3.299835 5.058440 -1.209951 12 1 0 3.301521 0.184473 -1.212786 13 6 0 4.518335 3.398581 -2.026510 14 1 0 4.421051 3.792397 -3.049318 15 1 0 5.496553 3.758028 -1.668162 16 6 0 4.518896 1.846139 -2.027399 17 1 0 4.421842 1.453391 -3.050640 18 1 0 5.497422 1.487032 -1.669537 19 8 0 0.631181 1.470504 -1.717044 20 8 0 0.630592 3.772427 -1.715832 21 6 0 -0.021382 2.621034 -1.173378 22 1 0 0.082044 2.620435 -0.081436 23 1 0 -1.073297 2.620943 -1.489439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385896 0.000000 3 C 2.399925 2.724104 0.000000 4 C 1.409257 2.399950 1.385919 0.000000 5 H 1.087033 2.151627 3.381014 2.168040 0.000000 6 H 2.168040 3.381039 2.151649 1.087029 2.496891 7 C 2.787308 2.239520 2.965000 3.118189 3.416526 8 H 3.415349 2.448783 3.676055 3.943857 4.047065 9 C 3.118321 2.965575 2.238688 2.787045 3.890569 10 H 3.944461 3.676906 2.448915 3.415832 4.824487 11 H 3.386647 3.803010 1.088829 2.144942 4.278068 12 H 2.144971 1.088829 3.802974 3.386686 2.476366 13 C 2.918350 2.553117 1.513067 2.515735 4.003489 14 H 3.850704 3.323329 2.161641 3.395839 4.933033 15 H 3.484315 3.272816 2.127206 2.989942 4.515938 16 C 2.515756 1.513060 2.553105 2.918349 3.485933 17 H 3.395815 2.161635 3.323287 3.850699 4.300516 18 H 2.990066 2.127207 3.272851 3.484341 3.837179 19 O 3.040481 2.890258 3.823585 3.533707 3.232645 20 O 3.534233 3.824429 2.889828 3.040619 4.024957 21 C 3.399090 3.731866 3.731178 3.398840 3.536677 22 H 3.079001 3.782942 3.782300 3.078718 2.959836 23 H 4.476789 4.740353 4.739722 4.476585 4.528387 6 7 8 9 10 6 H 0.000000 7 C 3.890328 0.000000 8 H 4.823877 1.077917 0.000000 9 C 3.416182 1.387371 2.234280 0.000000 10 H 4.047448 2.234114 2.760411 1.077934 0.000000 11 H 2.476325 3.696202 4.454312 2.626755 2.527854 12 H 4.278113 2.627696 2.527871 3.696853 4.455065 13 C 3.485902 3.160552 3.435297 2.799028 2.742020 14 H 4.300538 3.319695 3.449877 2.788373 2.333939 15 H 3.837025 4.237974 4.484998 3.848127 3.721449 16 C 4.003483 2.799456 2.741731 3.160703 3.435878 17 H 4.933025 2.788833 2.333811 3.319997 3.450440 18 H 4.515957 3.848676 3.721301 4.238088 4.485514 19 O 4.024302 1.395099 2.078745 2.267187 3.267221 20 O 3.232645 2.267138 3.267383 1.395173 2.078661 21 C 3.536240 2.270672 3.223130 2.270719 3.222978 22 H 2.959306 2.950861 3.938328 2.950831 3.938298 23 H 4.528017 3.049342 3.846723 3.049474 3.846497 11 12 13 14 15 11 H 0.000000 12 H 4.873969 0.000000 13 C 2.215095 3.531753 0.000000 14 H 2.498653 4.200395 1.100314 0.000000 15 H 2.593570 4.218511 1.102056 1.750851 0.000000 16 C 3.531744 2.215114 1.552443 2.200412 2.177197 17 H 4.200407 2.498596 2.200436 2.339007 2.894409 18 H 4.218480 2.593696 2.177168 2.894318 2.270997 19 O 4.500238 3.006471 4.350082 4.639963 5.376523 20 O 3.005761 4.501148 3.918013 4.018229 4.866216 21 C 4.119802 4.120688 4.684169 4.962505 5.655544 22 H 4.191848 4.192719 4.906067 5.385982 5.755756 23 H 5.014359 5.015173 5.670936 5.830386 6.669921 16 17 18 19 20 16 C 0.000000 17 H 1.100315 0.000000 18 H 1.102060 1.750842 0.000000 19 O 3.918131 4.018443 4.866501 0.000000 20 O 4.350467 4.640389 5.376914 2.301923 0.000000 21 C 4.684436 4.962836 5.655911 1.430081 1.430046 22 H 4.906318 5.386279 5.756125 2.073428 2.073461 23 H 5.671186 5.830702 6.670273 2.068952 2.068915 21 22 23 21 C 0.000000 22 H 1.096829 0.000000 23 H 1.098372 1.821342 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700440 -0.705316 1.465268 2 6 0 1.042649 -1.362174 0.293884 3 6 0 1.041719 1.361930 0.294941 4 6 0 0.700085 0.703940 1.465883 5 1 0 0.247443 -1.249607 2.289999 6 1 0 0.246805 1.247284 2.291078 7 6 0 -0.698640 -0.693266 -0.945440 8 1 0 -0.367647 -1.379517 -1.707941 9 6 0 -0.698681 0.694104 -0.944713 10 1 0 -0.368482 1.380894 -1.707097 11 1 0 0.887438 2.436865 0.215826 12 1 0 0.888848 -2.437103 0.213742 13 6 0 2.081939 0.776819 -0.635090 14 1 0 1.955362 1.170473 -1.654750 15 1 0 3.070052 1.136280 -0.305019 16 6 0 2.082412 -0.775624 -0.635741 17 1 0 1.956021 -1.168533 -1.655711 18 1 0 3.070790 -1.134716 -0.306047 19 8 0 -1.794811 -1.151035 -0.213893 20 8 0 -1.795273 1.150888 -0.213042 21 6 0 -2.431458 -0.000387 0.348086 22 1 0 -2.296741 -0.000814 1.436610 23 1 0 -3.492010 -0.000483 0.062340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376145 1.0404871 0.9660153 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9200265054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000081 -0.013839 0.000019 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489124353 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002936340 0.004714218 0.004939615 2 6 -0.004633096 0.000750398 -0.006824250 3 6 -0.004638863 -0.000724375 -0.006836549 4 6 0.002928791 -0.004723478 0.004946564 5 1 -0.000912893 -0.000055296 -0.000294112 6 1 -0.000912321 0.000055593 -0.000293024 7 6 -0.000406590 -0.006639544 0.006989084 8 1 -0.000176839 0.002438769 -0.004646755 9 6 -0.000439450 0.006607690 0.006973835 10 1 -0.000147402 -0.002429062 -0.004635459 11 1 0.000911830 0.000172721 0.001928695 12 1 0.000907619 -0.000172002 0.001928903 13 6 0.004729031 0.002882673 0.000217996 14 1 -0.000433215 0.000035202 0.001385433 15 1 -0.001481315 -0.000609820 -0.001113962 16 6 0.004730361 -0.002882104 0.000222595 17 1 -0.000433426 -0.000034752 0.001383962 18 1 -0.001481458 0.000606659 -0.001115168 19 8 -0.001795115 0.004439402 -0.000198901 20 8 -0.001787564 -0.004437006 -0.000185729 21 6 0.005969040 0.000006260 -0.006593413 22 1 -0.002967742 -0.000000118 -0.000672145 23 1 -0.000465722 -0.000002028 0.002492785 ------------------------------------------------------------------- Cartesian Forces: Max 0.006989084 RMS 0.003215698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003902380 RMS 0.001176254 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04021 0.00021 0.00189 0.00250 0.00411 Eigenvalues --- 0.01344 0.01405 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07204 0.07278 0.07504 Eigenvalues --- 0.07639 0.07909 0.08526 0.09236 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18649 0.19097 Eigenvalues --- 0.23559 0.25515 0.25892 0.26143 0.28656 Eigenvalues --- 0.29813 0.29990 0.30415 0.31515 0.31910 Eigenvalues --- 0.32130 0.32742 0.33971 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37514 0.38794 0.39130 Eigenvalues --- 0.41536 0.41728 0.43861 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.55923 -0.55893 -0.17957 0.17948 0.14570 D67 R13 D33 D3 D34 1 -0.14569 0.12727 -0.11961 0.11958 -0.11608 RFO step: Lambda0=5.970907250D-04 Lambda=-2.37108352D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507029 RMS(Int)= 0.00048872 Iteration 2 RMS(Cart)= 0.00053802 RMS(Int)= 0.00009808 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61896 0.00389 0.00000 -0.00450 -0.00454 2.61442 R2 2.66311 -0.00350 0.00000 0.00360 0.00350 2.66661 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05499 R4 4.23208 0.00083 0.00000 0.10994 0.10998 4.34205 R5 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R6 2.85927 0.00122 0.00000 0.00298 0.00297 2.86224 R7 2.61901 0.00390 0.00000 -0.00457 -0.00462 2.61439 R8 4.23051 0.00083 0.00000 0.11175 0.11178 4.34229 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85928 0.00122 0.00000 0.00295 0.00294 2.86223 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.03697 0.00163 0.00000 0.00462 0.00462 2.04159 R13 2.62175 0.00188 0.00000 -0.01008 -0.01002 2.61174 R14 2.63636 -0.00147 0.00000 -0.01131 -0.01132 2.62503 R15 2.03700 0.00164 0.00000 0.00458 0.00458 2.04158 R16 2.63649 -0.00146 0.00000 -0.01149 -0.01151 2.62498 R17 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R18 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R19 2.93369 0.00108 0.00000 0.01023 0.01021 2.94391 R20 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R21 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R22 2.70246 -0.00360 0.00000 -0.01196 -0.01192 2.69054 R23 2.70240 -0.00360 0.00000 -0.01186 -0.01182 2.69058 R24 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 R25 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07828 A1 2.06507 -0.00011 0.00000 0.00314 0.00308 2.06815 A2 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A3 2.09471 0.00005 0.00000 -0.00334 -0.00353 2.09118 A4 1.70538 0.00112 0.00000 0.00256 0.00259 1.70797 A5 2.08891 -0.00032 0.00000 -0.00973 -0.00984 2.07907 A6 2.10047 -0.00010 0.00000 0.00311 0.00317 2.10364 A7 1.71561 0.00006 0.00000 0.01322 0.01331 1.72892 A8 1.64940 0.00033 0.00000 -0.00902 -0.00910 1.64030 A9 2.02034 -0.00020 0.00000 0.00402 0.00405 2.02439 A10 1.70579 0.00112 0.00000 0.00215 0.00218 1.70797 A11 2.08883 -0.00032 0.00000 -0.00964 -0.00974 2.07909 A12 2.10041 -0.00010 0.00000 0.00320 0.00326 2.10367 A13 1.71541 0.00007 0.00000 0.01328 0.01337 1.72878 A14 1.64962 0.00032 0.00000 -0.00927 -0.00935 1.64027 A15 2.02030 -0.00020 0.00000 0.00408 0.00411 2.02442 A16 2.06501 -0.00011 0.00000 0.00322 0.00316 2.06816 A17 2.09472 0.00005 0.00000 -0.00336 -0.00355 2.09117 A18 2.10233 -0.00008 0.00000 -0.00574 -0.00590 2.09643 A19 1.53334 0.00095 0.00000 0.01060 0.01025 1.54359 A20 1.87383 -0.00034 0.00000 -0.00504 -0.00497 1.86886 A21 1.79542 0.00237 0.00000 0.01218 0.01217 1.80760 A22 2.26143 -0.00151 0.00000 -0.03807 -0.03803 2.22340 A23 1.98592 0.00117 0.00000 0.02789 0.02782 2.01374 A24 1.90480 -0.00104 0.00000 0.00221 0.00208 1.90688 A25 1.87400 -0.00032 0.00000 -0.00539 -0.00532 1.86868 A26 1.53422 0.00094 0.00000 0.00971 0.00933 1.54356 A27 1.79566 0.00236 0.00000 0.01192 0.01191 1.80758 A28 2.26108 -0.00151 0.00000 -0.03765 -0.03761 2.22347 A29 1.90467 -0.00104 0.00000 0.00238 0.00226 1.90692 A30 1.98568 0.00117 0.00000 0.02813 0.02808 2.01376 A31 1.93069 -0.00058 0.00000 -0.00580 -0.00577 1.92492 A32 1.88198 0.00060 0.00000 0.00302 0.00304 1.88501 A33 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96856 A34 1.83796 -0.00014 0.00000 0.00027 0.00026 1.83823 A35 1.93629 0.00054 0.00000 0.00178 0.00179 1.93808 A36 1.90289 0.00005 0.00000 0.00060 0.00064 1.90353 A37 1.96838 -0.00044 0.00000 0.00026 0.00017 1.96855 A38 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A39 1.88198 0.00060 0.00000 0.00302 0.00304 1.88502 A40 1.93632 0.00054 0.00000 0.00175 0.00175 1.93808 A41 1.90285 0.00005 0.00000 0.00065 0.00069 1.90354 A42 1.83795 -0.00014 0.00000 0.00030 0.00029 1.83823 A43 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A44 1.86697 0.00056 0.00000 -0.00233 -0.00279 1.86418 A45 1.87079 0.00095 0.00000 0.00815 0.00775 1.87854 A46 1.91240 0.00062 0.00000 0.00449 0.00453 1.91693 A47 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A48 1.91249 0.00062 0.00000 0.00438 0.00442 1.91691 A49 1.90450 0.00032 0.00000 0.00998 0.00992 1.91442 A50 1.95711 -0.00267 0.00000 -0.03500 -0.03499 1.92212 D1 -1.14252 0.00029 0.00000 -0.00351 -0.00343 -1.14595 D2 -2.96065 -0.00040 0.00000 -0.01801 -0.01794 -2.97859 D3 0.60022 0.00134 0.00000 -0.01185 -0.01184 0.58838 D4 1.77997 -0.00044 0.00000 -0.03422 -0.03416 1.74581 D5 -0.03816 -0.00112 0.00000 -0.04873 -0.04868 -0.08684 D6 -2.76048 0.00062 0.00000 -0.04256 -0.04257 -2.80305 D7 0.00022 0.00000 0.00000 -0.00026 -0.00026 -0.00003 D8 2.92346 -0.00073 0.00000 -0.03091 -0.03097 2.89249 D9 -2.92325 0.00073 0.00000 0.03063 0.03069 -2.89256 D10 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D11 -3.00095 -0.00160 0.00000 -0.04061 -0.04061 -3.04156 D12 0.99568 -0.00027 0.00000 -0.00277 -0.00273 0.99295 D13 -1.01271 -0.00004 0.00000 -0.00874 -0.00857 -1.02128 D14 -0.87768 -0.00164 0.00000 -0.04680 -0.04681 -0.92449 D15 3.11895 -0.00030 0.00000 -0.00896 -0.00894 3.11002 D16 1.11056 -0.00007 0.00000 -0.01493 -0.01477 1.09578 D17 1.16212 -0.00176 0.00000 -0.04238 -0.04242 1.11970 D18 -1.12443 -0.00043 0.00000 -0.00453 -0.00455 -1.12898 D19 -3.13283 -0.00020 0.00000 -0.01051 -0.01038 3.13998 D20 -0.56965 -0.00117 0.00000 0.01215 0.01213 -0.55752 D21 -2.74968 -0.00111 0.00000 0.01415 0.01415 -2.73553 D22 1.53223 -0.00098 0.00000 0.01517 0.01516 1.54739 D23 1.20463 0.00033 0.00000 0.01026 0.01020 1.21483 D24 -0.97539 0.00039 0.00000 0.01225 0.01223 -0.96317 D25 -2.97667 0.00052 0.00000 0.01327 0.01323 -2.96344 D26 2.97549 0.00053 0.00000 0.02125 0.02125 2.99674 D27 0.79546 0.00059 0.00000 0.02325 0.02327 0.81873 D28 -1.20581 0.00072 0.00000 0.02427 0.02428 -1.18154 D29 1.14263 -0.00029 0.00000 0.00344 0.00336 1.14599 D30 -1.77962 0.00043 0.00000 0.03392 0.03386 -1.74576 D31 2.96075 0.00040 0.00000 0.01779 0.01772 2.97848 D32 0.03850 0.00112 0.00000 0.04827 0.04822 0.08673 D33 -0.60061 -0.00134 0.00000 0.01231 0.01230 -0.58831 D34 2.76033 -0.00062 0.00000 0.04279 0.04280 2.80313 D35 -0.99555 0.00027 0.00000 0.00265 0.00262 -0.99293 D36 3.00108 0.00161 0.00000 0.04047 0.04047 3.04155 D37 1.01287 0.00004 0.00000 0.00857 0.00839 1.02126 D38 -3.11879 0.00030 0.00000 0.00883 0.00881 -3.10998 D39 0.87784 0.00164 0.00000 0.04665 0.04667 0.92451 D40 -1.11037 0.00007 0.00000 0.01474 0.01458 -1.09578 D41 1.12462 0.00043 0.00000 0.00439 0.00440 1.12902 D42 -1.16194 0.00176 0.00000 0.04221 0.04225 -1.11968 D43 3.13304 0.00020 0.00000 0.01030 0.01017 -3.13997 D44 2.74988 0.00111 0.00000 -0.01443 -0.01443 2.73545 D45 -1.53201 0.00098 0.00000 -0.01547 -0.01546 -1.54747 D46 0.56991 0.00117 0.00000 -0.01250 -0.01248 0.55743 D47 0.97499 -0.00038 0.00000 -0.01192 -0.01189 0.96311 D48 2.97629 -0.00051 0.00000 -0.01295 -0.01292 2.96337 D49 -1.20497 -0.00032 0.00000 -0.00999 -0.00993 -1.21491 D50 -0.79575 -0.00059 0.00000 -0.02287 -0.02288 -0.81863 D51 1.20555 -0.00072 0.00000 -0.02390 -0.02391 1.18164 D52 -2.97572 -0.00053 0.00000 -0.02094 -0.02093 -2.99665 D53 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D54 1.78092 0.00025 0.00000 -0.01003 -0.00997 1.77094 D55 -1.93466 -0.00208 0.00000 -0.01218 -0.01214 -1.94680 D56 -1.77988 -0.00026 0.00000 0.00879 0.00875 -1.77114 D57 0.00112 -0.00001 0.00000 -0.00132 -0.00130 -0.00018 D58 2.56873 -0.00234 0.00000 -0.00346 -0.00347 2.56526 D59 1.93418 0.00208 0.00000 0.01272 0.01268 1.94686 D60 -2.56800 0.00234 0.00000 0.00261 0.00264 -2.56536 D61 -0.00039 0.00000 0.00000 0.00046 0.00047 0.00008 D62 1.90289 0.00031 0.00000 0.03259 0.03257 1.93546 D63 -2.75075 0.00276 0.00000 0.05714 0.05742 -2.69333 D64 -0.08303 -0.00001 0.00000 0.03157 0.03147 -0.05156 D65 -1.90252 -0.00033 0.00000 -0.03289 -0.03286 -1.93538 D66 0.08365 0.00001 0.00000 -0.03232 -0.03221 0.05144 D67 2.75008 -0.00276 0.00000 -0.05639 -0.05663 2.69345 D68 -0.00009 0.00000 0.00000 0.00014 0.00014 0.00005 D69 2.17686 -0.00068 0.00000 -0.00599 -0.00601 2.17084 D70 -2.08997 -0.00051 0.00000 -0.00426 -0.00426 -2.09424 D71 -2.17700 0.00068 0.00000 0.00622 0.00624 -2.17077 D72 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D73 2.01630 0.00017 0.00000 0.00182 0.00183 2.01813 D74 2.08980 0.00051 0.00000 0.00453 0.00453 2.09433 D75 -2.01644 -0.00017 0.00000 -0.00161 -0.00162 -2.01806 D76 -0.00008 0.00000 0.00000 0.00012 0.00012 0.00004 D77 0.13278 0.00016 0.00000 -0.05035 -0.05035 0.08243 D78 -1.94123 -0.00147 0.00000 -0.06274 -0.06272 -2.00395 D79 2.19299 0.00124 0.00000 -0.02864 -0.02860 2.16439 D80 -0.13301 -0.00015 0.00000 0.05063 0.05063 -0.08238 D81 1.94094 0.00148 0.00000 0.06309 0.06307 2.00401 D82 -2.19323 -0.00124 0.00000 0.02892 0.02889 -2.16434 Item Value Threshold Converged? Maximum Force 0.003902 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217639 0.001800 NO RMS Displacement 0.035045 0.001200 NO Predicted change in Energy=-9.721160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126409 1.915251 0.057095 2 6 0 3.486116 1.255968 -1.104805 3 6 0 3.485504 3.987212 -1.103129 4 6 0 3.126077 3.326358 0.057940 5 1 0 2.633966 1.373952 0.861492 6 1 0 2.633346 3.866452 0.862974 7 6 0 1.718939 1.930947 -2.409025 8 1 0 2.081357 1.275420 -3.187562 9 6 0 1.718541 3.313017 -2.408265 10 1 0 2.080700 3.969664 -3.185971 11 1 0 3.342997 5.064861 -1.165280 12 1 0 3.344209 0.178311 -1.168202 13 6 0 4.530388 3.401320 -2.029971 14 1 0 4.402024 3.796268 -3.046716 15 1 0 5.515451 3.760240 -1.701285 16 6 0 4.530768 1.843473 -2.030902 17 1 0 4.402627 1.449676 -3.048122 18 1 0 5.515987 1.484634 -1.702606 19 8 0 0.607106 1.472130 -1.714091 20 8 0 0.606536 3.770478 -1.712763 21 6 0 -0.066222 2.620834 -1.209871 22 1 0 -0.033125 2.620219 -0.113160 23 1 0 -1.109768 2.620775 -1.557030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383493 0.000000 3 C 2.401685 2.731244 0.000000 4 C 1.411107 2.401691 1.383473 0.000000 5 H 1.087456 2.146253 3.378459 2.167893 0.000000 6 H 2.167887 3.378460 2.146234 1.087458 2.492500 7 C 2.839536 2.297716 3.009044 3.164353 3.441482 8 H 3.468330 2.512291 3.697337 3.978828 4.087778 9 C 3.164465 3.009116 2.297841 2.839631 3.910152 10 H 3.978894 3.697376 2.512372 3.468374 4.840019 11 H 3.385432 3.812060 1.088806 2.136753 4.270051 12 H 2.136762 1.088808 3.812076 3.385441 2.460419 13 C 2.921541 2.559096 1.514624 2.517356 4.008391 14 H 3.846954 3.326113 2.157312 3.389358 4.926229 15 H 3.493337 3.278012 2.128377 2.998705 4.534881 16 C 2.517361 1.514634 2.559093 2.921535 3.490595 17 H 3.389375 2.157313 3.326139 3.846965 4.291734 18 H 2.998676 2.128387 3.277976 3.493299 3.859131 19 O 3.111325 2.950704 3.870929 3.594923 3.278937 20 O 3.595000 3.870962 2.950777 3.111386 4.059630 21 C 3.506558 3.806968 3.806986 3.506549 3.624400 22 H 3.241701 3.902511 3.902495 3.241677 3.101049 23 H 4.587849 4.815533 4.815569 4.587849 4.628105 6 7 8 9 10 6 H 0.000000 7 C 3.910025 0.000000 8 H 4.839936 1.080362 0.000000 9 C 3.441535 1.382071 2.211502 0.000000 10 H 4.087790 2.211534 2.694244 1.080357 0.000000 11 H 2.460407 3.742444 4.476742 2.693106 2.622221 12 H 4.270057 2.693117 2.622263 3.742584 4.476852 13 C 3.490594 3.195298 3.443432 2.838554 2.767729 14 H 4.291716 3.329417 3.429287 2.800398 2.331953 15 H 3.859175 4.273255 4.491809 3.887975 3.747755 16 C 4.008388 2.838488 2.767700 3.195401 3.443502 17 H 4.926239 2.800401 2.331974 3.329530 3.429386 18 H 4.534851 3.887904 3.747739 4.273351 4.491875 19 O 4.059518 1.389107 2.093616 2.259653 3.252013 20 O 3.278962 2.259667 3.251990 1.389082 2.093604 21 C 3.624351 2.258477 3.214576 2.258461 3.214590 22 H 3.100968 2.969145 3.966291 2.969144 3.966287 23 H 4.628070 3.033701 3.827780 3.033667 3.827799 11 12 13 14 15 11 H 0.000000 12 H 4.886551 0.000000 13 C 2.219224 3.540827 0.000000 14 H 2.504130 4.211579 1.098285 0.000000 15 H 2.590153 4.222402 1.098729 1.746768 0.000000 16 C 3.540825 2.219220 1.557848 2.204963 2.179964 17 H 4.211588 2.504140 2.204965 2.346592 2.896731 18 H 4.222396 2.590113 2.179967 2.896755 2.275606 19 O 4.549067 3.076312 4.383343 4.645310 5.415483 20 O 3.076261 4.549183 3.953924 4.023161 4.908939 21 C 4.195001 4.195081 4.733979 4.972009 5.717937 22 H 4.299004 4.299118 5.010982 5.446044 5.882898 23 H 5.094521 5.094579 5.713518 5.829306 6.724040 16 17 18 19 20 16 C 0.000000 17 H 1.098286 0.000000 18 H 1.098726 1.746770 0.000000 19 O 3.953908 4.023198 4.908910 0.000000 20 O 4.383396 4.645386 5.415523 2.298348 0.000000 21 C 4.733995 4.972061 5.717937 1.423774 1.423793 22 H 5.011007 5.446106 5.882902 2.071469 2.071471 23 H 5.713529 5.829351 6.724035 2.071645 2.071659 21 22 23 21 C 0.000000 22 H 1.097210 0.000000 23 H 1.099776 1.801089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771880 -0.705648 1.471753 2 6 0 1.079721 -1.365636 0.295443 3 6 0 1.079714 1.365608 0.295647 4 6 0 0.771859 0.705459 1.471839 5 1 0 0.315388 -1.246407 2.297438 6 1 0 0.315318 1.246093 2.297580 7 6 0 -0.743276 -0.690975 -0.929716 8 1 0 -0.415771 -1.347000 -1.723160 9 6 0 -0.743372 0.691096 -0.929697 10 1 0 -0.415835 1.347244 -1.723019 11 1 0 0.934806 2.443255 0.239269 12 1 0 0.934941 -2.443296 0.238975 13 6 0 2.082471 0.778990 -0.676177 14 1 0 1.909343 1.173417 -1.686466 15 1 0 3.081176 1.137871 -0.391574 16 6 0 2.082508 -0.778858 -0.676270 17 1 0 1.909428 -1.173175 -1.686612 18 1 0 3.081212 -1.137735 -0.391671 19 8 0 -1.823376 -1.149175 -0.186039 20 8 0 -1.823441 1.149173 -0.185947 21 6 0 -2.473524 -0.000052 0.346836 22 1 0 -2.391956 -0.000084 1.441011 23 1 0 -3.531402 -0.000072 0.046169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281928 1.0116810 0.9432207 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1601167273 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000197 -0.008540 0.000068 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149001 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395580 0.000458115 0.000590603 2 6 -0.000538494 0.000009110 -0.000934321 3 6 -0.000543686 0.000002317 -0.000947239 4 6 0.000390362 -0.000463727 0.000600585 5 1 0.000030872 0.000000553 0.000053279 6 1 0.000032281 -0.000000591 0.000053362 7 6 0.000664952 -0.001234213 0.000486248 8 1 -0.000240818 0.000255327 -0.000524044 9 6 0.000678978 0.001227395 0.000500463 10 1 -0.000239944 -0.000254812 -0.000526080 11 1 0.000223568 0.000047198 0.000263117 12 1 0.000218399 -0.000045915 0.000260012 13 6 0.000506904 0.000108698 0.000203832 14 1 -0.000091123 -0.000019150 0.000022816 15 1 0.000049970 0.000021761 -0.000076012 16 6 0.000500530 -0.000109883 0.000203581 17 1 -0.000090637 0.000019907 0.000022801 18 1 0.000050635 -0.000022056 -0.000074912 19 8 -0.000620478 0.000154405 0.000093691 20 8 -0.000629297 -0.000158058 0.000094817 21 6 -0.000493280 0.000002643 0.000082933 22 1 -0.000191621 0.000000434 -0.000208423 23 1 -0.000063653 0.000000544 -0.000241109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234213 RMS 0.000402040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854843 RMS 0.000235889 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03883 0.00021 0.00189 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02297 Eigenvalues --- 0.02371 0.02529 0.02840 0.03204 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05465 0.07200 0.07241 0.07504 Eigenvalues --- 0.07569 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19020 Eigenvalues --- 0.23548 0.25509 0.25891 0.26123 0.28656 Eigenvalues --- 0.29806 0.29978 0.30415 0.31515 0.31908 Eigenvalues --- 0.32078 0.32740 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37505 0.38794 0.39115 Eigenvalues --- 0.41531 0.41723 0.43845 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56223 -0.56205 -0.17468 0.17442 0.15444 D67 R13 D3 D33 D20 1 -0.15420 0.12456 0.11764 -0.11756 -0.11192 RFO step: Lambda0=7.519222506D-06 Lambda=-1.89410901D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396779 RMS(Int)= 0.00047513 Iteration 2 RMS(Cart)= 0.00056945 RMS(Int)= 0.00011897 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61442 0.00051 0.00000 -0.00047 -0.00049 2.61393 R2 2.66661 -0.00030 0.00000 0.00077 0.00072 2.66733 R3 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R4 4.34205 0.00050 0.00000 0.02282 0.02282 4.36487 R5 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R6 2.86224 0.00019 0.00000 0.00058 0.00061 2.86285 R7 2.61439 0.00051 0.00000 -0.00028 -0.00031 2.61408 R8 4.34229 0.00050 0.00000 0.02002 0.02001 4.36231 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00069 0.00072 2.86294 R11 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R12 2.04159 0.00014 0.00000 0.00085 0.00085 2.04244 R13 2.61174 0.00085 0.00000 0.00046 0.00046 2.61220 R14 2.62503 0.00072 0.00000 0.00058 0.00058 2.62561 R15 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R16 2.62498 0.00072 0.00000 0.00092 0.00093 2.62591 R17 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R18 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R19 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R22 2.69054 0.00008 0.00000 0.00009 0.00007 2.69061 R23 2.69058 0.00007 0.00000 -0.00011 -0.00013 2.69045 R24 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R25 2.07828 0.00014 0.00000 0.00206 0.00206 2.08033 A1 2.06815 0.00000 0.00000 0.00075 0.00076 2.06891 A2 2.09643 0.00003 0.00000 0.00031 0.00030 2.09673 A3 2.09118 -0.00003 0.00000 -0.00049 -0.00051 2.09068 A4 1.70797 0.00034 0.00000 -0.00058 -0.00055 1.70742 A5 2.07907 -0.00001 0.00000 -0.00171 -0.00174 2.07733 A6 2.10364 -0.00013 0.00000 0.00040 0.00040 2.10403 A7 1.72892 -0.00002 0.00000 0.00566 0.00567 1.73459 A8 1.64030 -0.00002 0.00000 -0.00130 -0.00134 1.63896 A9 2.02439 0.00000 0.00000 -0.00019 -0.00016 2.02424 A10 1.70797 0.00034 0.00000 0.00002 0.00005 1.70802 A11 2.07909 -0.00001 0.00000 -0.00181 -0.00184 2.07725 A12 2.10367 -0.00013 0.00000 0.00007 0.00006 2.10373 A13 1.72878 -0.00001 0.00000 0.00573 0.00575 1.73453 A14 1.64027 -0.00002 0.00000 -0.00072 -0.00076 1.63951 A15 2.02442 0.00000 0.00000 -0.00028 -0.00025 2.02417 A16 2.06816 -0.00001 0.00000 0.00057 0.00059 2.06875 A17 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09072 A18 2.09643 0.00003 0.00000 0.00039 0.00038 2.09680 A19 1.54359 0.00000 0.00000 0.00316 0.00312 1.54671 A20 1.86886 -0.00012 0.00000 -0.00156 -0.00155 1.86730 A21 1.80760 0.00078 0.00000 0.00148 0.00160 1.80920 A22 2.22340 -0.00006 0.00000 -0.00573 -0.00566 2.21774 A23 2.01374 0.00004 0.00000 0.00372 0.00383 2.01756 A24 1.90688 -0.00029 0.00000 0.00042 0.00021 1.90709 A25 1.86868 -0.00012 0.00000 -0.00075 -0.00074 1.86793 A26 1.54356 -0.00001 0.00000 0.00404 0.00401 1.54757 A27 1.80758 0.00079 0.00000 0.00154 0.00167 1.80924 A28 2.22347 -0.00006 0.00000 -0.00626 -0.00619 2.21728 A29 1.90692 -0.00029 0.00000 0.00018 -0.00003 1.90689 A30 2.01376 0.00005 0.00000 0.00346 0.00357 2.01732 A31 1.92492 -0.00007 0.00000 -0.00136 -0.00136 1.92356 A32 1.88501 0.00007 0.00000 0.00078 0.00078 1.88580 A33 1.96856 0.00000 0.00000 0.00043 0.00041 1.96897 A34 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A35 1.93808 0.00002 0.00000 -0.00108 -0.00107 1.93700 A36 1.90353 -0.00002 0.00000 0.00130 0.00130 1.90483 A37 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A38 1.92490 -0.00007 0.00000 -0.00137 -0.00137 1.92354 A39 1.88502 0.00007 0.00000 0.00087 0.00087 1.88589 A40 1.93808 0.00002 0.00000 -0.00105 -0.00104 1.93704 A41 1.90354 -0.00002 0.00000 0.00125 0.00125 1.90479 A42 1.83823 0.00000 0.00000 -0.00008 -0.00008 1.83815 A43 1.86419 0.00037 0.00000 0.00223 0.00140 1.86559 A44 1.86418 0.00037 0.00000 0.00226 0.00144 1.86562 A45 1.87854 -0.00015 0.00000 0.00155 0.00091 1.87945 A46 1.91693 0.00009 0.00000 -0.00189 -0.00173 1.91520 A47 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A48 1.91691 0.00009 0.00000 -0.00171 -0.00155 1.91536 A49 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91551 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14595 0.00008 0.00000 -0.00125 -0.00121 -1.14716 D2 -2.97859 -0.00011 0.00000 -0.00708 -0.00706 -2.98565 D3 0.58838 0.00023 0.00000 -0.00305 -0.00305 0.58533 D4 1.74581 0.00005 0.00000 0.00120 0.00122 1.74703 D5 -0.08684 -0.00014 0.00000 -0.00463 -0.00462 -0.09146 D6 -2.80305 0.00021 0.00000 -0.00060 -0.00061 -2.80366 D7 -0.00003 0.00000 0.00000 0.00023 0.00023 0.00020 D8 2.89249 -0.00002 0.00000 0.00259 0.00258 2.89506 D9 -2.89256 0.00002 0.00000 -0.00232 -0.00231 -2.89487 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D11 -3.04156 -0.00020 0.00000 -0.00513 -0.00511 -3.04667 D12 0.99295 -0.00011 0.00000 0.00014 0.00010 0.99305 D13 -1.02128 -0.00009 0.00000 -0.00036 -0.00022 -1.02150 D14 -0.92449 -0.00012 0.00000 -0.00561 -0.00561 -0.93011 D15 3.11002 -0.00003 0.00000 -0.00034 -0.00040 3.10962 D16 1.09578 -0.00001 0.00000 -0.00084 -0.00072 1.09507 D17 1.11970 -0.00012 0.00000 -0.00518 -0.00515 1.11455 D18 -1.12898 -0.00003 0.00000 0.00009 0.00006 -1.12892 D19 3.13998 -0.00001 0.00000 -0.00041 -0.00026 3.13972 D20 -0.55752 -0.00022 0.00000 0.00340 0.00340 -0.55412 D21 -2.73553 -0.00020 0.00000 0.00549 0.00549 -2.73003 D22 1.54739 -0.00020 0.00000 0.00583 0.00583 1.55322 D23 1.21483 0.00014 0.00000 0.00199 0.00201 1.21684 D24 -0.96317 0.00016 0.00000 0.00409 0.00410 -0.95907 D25 -2.96344 0.00016 0.00000 0.00443 0.00443 -2.95901 D26 2.99674 0.00011 0.00000 0.00767 0.00768 3.00441 D27 0.81873 0.00014 0.00000 0.00977 0.00977 0.82850 D28 -1.18154 0.00013 0.00000 0.01010 0.01010 -1.17144 D29 1.14599 -0.00008 0.00000 0.00138 0.00135 1.14734 D30 -1.74576 -0.00005 0.00000 -0.00086 -0.00088 -1.74664 D31 2.97848 0.00011 0.00000 0.00764 0.00762 2.98610 D32 0.08673 0.00014 0.00000 0.00540 0.00540 0.09212 D33 -0.58831 -0.00023 0.00000 0.00221 0.00221 -0.58610 D34 2.80313 -0.00021 0.00000 -0.00003 -0.00002 2.80311 D35 -0.99293 0.00011 0.00000 0.00050 0.00053 -0.99240 D36 3.04155 0.00020 0.00000 0.00583 0.00581 3.04736 D37 1.02126 0.00009 0.00000 0.00109 0.00095 1.02221 D38 -3.10998 0.00003 0.00000 0.00090 0.00095 -3.10903 D39 0.92451 0.00012 0.00000 0.00623 0.00623 0.93073 D40 -1.09578 0.00001 0.00000 0.00149 0.00136 -1.09442 D41 1.12902 0.00003 0.00000 0.00042 0.00045 1.12947 D42 -1.11968 0.00012 0.00000 0.00575 0.00572 -1.11396 D43 -3.13997 0.00001 0.00000 0.00102 0.00086 -3.13911 D44 2.73545 0.00020 0.00000 -0.00389 -0.00389 2.73156 D45 -1.54747 0.00020 0.00000 -0.00416 -0.00416 -1.55163 D46 0.55743 0.00022 0.00000 -0.00174 -0.00174 0.55569 D47 0.96311 -0.00016 0.00000 -0.00348 -0.00349 0.95962 D48 2.96337 -0.00016 0.00000 -0.00376 -0.00376 2.95961 D49 -1.21491 -0.00014 0.00000 -0.00133 -0.00134 -1.21625 D50 -0.81863 -0.00014 0.00000 -0.00952 -0.00952 -0.82816 D51 1.18164 -0.00014 0.00000 -0.00980 -0.00980 1.17184 D52 -2.99665 -0.00012 0.00000 -0.00737 -0.00738 -3.00403 D53 -0.00002 0.00000 0.00000 -0.00037 -0.00037 -0.00038 D54 1.77094 -0.00014 0.00000 0.00150 0.00149 1.77243 D55 -1.94680 -0.00071 0.00000 -0.00187 -0.00191 -1.94871 D56 -1.77114 0.00014 0.00000 -0.00061 -0.00060 -1.77174 D57 -0.00018 0.00000 0.00000 0.00126 0.00126 0.00108 D58 2.56526 -0.00058 0.00000 -0.00211 -0.00215 2.56312 D59 1.94686 0.00071 0.00000 0.00076 0.00081 1.94767 D60 -2.56536 0.00058 0.00000 0.00263 0.00267 -2.56270 D61 0.00008 0.00000 0.00000 -0.00074 -0.00074 -0.00066 D62 1.93546 0.00018 0.00000 0.04167 0.04165 1.97711 D63 -2.69333 0.00058 0.00000 0.04706 0.04711 -2.64622 D64 -0.05156 0.00006 0.00000 0.04255 0.04256 -0.00900 D65 -1.93538 -0.00019 0.00000 -0.04136 -0.04135 -1.97673 D66 0.05144 -0.00006 0.00000 -0.04139 -0.04139 0.01004 D67 2.69345 -0.00058 0.00000 -0.04773 -0.04778 2.64566 D68 0.00005 0.00000 0.00000 -0.00097 -0.00097 -0.00092 D69 2.17084 -0.00007 0.00000 -0.00326 -0.00325 2.16759 D70 -2.09424 -0.00007 0.00000 -0.00320 -0.00320 -2.09744 D71 -2.17077 0.00007 0.00000 0.00134 0.00134 -2.16943 D72 0.00003 0.00000 0.00000 -0.00094 -0.00094 -0.00091 D73 2.01813 0.00000 0.00000 -0.00089 -0.00089 2.01724 D74 2.09433 0.00007 0.00000 0.00117 0.00117 2.09550 D75 -2.01806 0.00000 0.00000 -0.00111 -0.00111 -2.01917 D76 0.00004 0.00000 0.00000 -0.00106 -0.00106 -0.00102 D77 0.08243 -0.00009 0.00000 -0.06739 -0.06739 0.01504 D78 -2.00395 -0.00016 0.00000 -0.06517 -0.06508 -2.06903 D79 2.16439 -0.00022 0.00000 -0.06483 -0.06492 2.09946 D80 -0.08238 0.00009 0.00000 0.06696 0.06695 -0.01543 D81 2.00401 0.00016 0.00000 0.06462 0.06452 2.06853 D82 -2.16434 0.00022 0.00000 0.06440 0.06449 -2.09985 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178992 0.001800 NO RMS Displacement 0.023926 0.001200 NO Predicted change in Energy=-9.470570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.149707 1.914915 0.065331 2 6 0 3.500284 1.254888 -1.098627 3 6 0 3.498678 3.987958 -1.097313 4 6 0 3.148973 3.326403 0.066131 5 1 0 2.665649 1.373977 0.875056 6 1 0 2.664361 3.865953 0.876444 7 6 0 1.711659 1.930734 -2.394460 8 1 0 2.068392 1.279711 -3.179993 9 6 0 1.711804 3.313048 -2.393631 10 1 0 2.067961 3.964559 -3.179061 11 1 0 3.361146 5.066669 -1.153285 12 1 0 3.363472 0.176159 -1.155921 13 6 0 4.534497 3.401564 -2.034576 14 1 0 4.393735 3.795639 -3.050047 15 1 0 5.523023 3.761802 -1.717747 16 6 0 4.534899 1.843339 -2.035851 17 1 0 4.393413 1.450810 -3.051828 18 1 0 5.523957 1.483133 -1.720610 19 8 0 0.604871 1.471939 -1.690899 20 8 0 0.604446 3.771023 -1.690120 21 6 0 -0.097285 2.621247 -1.229057 22 1 0 -0.127844 2.620780 -0.132424 23 1 0 -1.119867 2.621207 -1.636769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383234 0.000000 3 C 2.402297 2.733070 0.000000 4 C 1.411489 2.402344 1.383312 0.000000 5 H 1.087465 2.146211 3.378916 2.167932 0.000000 6 H 2.167952 3.378954 2.146319 1.087460 2.491976 7 C 2.849351 2.309790 3.017979 3.173054 3.451059 8 H 3.479203 2.526463 3.703765 3.986718 4.099881 9 C 3.173143 3.018563 2.308433 2.848870 3.918435 10 H 3.987141 3.704331 2.526098 3.479526 4.848114 11 H 3.385748 3.814711 1.088883 2.135537 4.270112 12 H 2.135514 1.088879 3.814646 3.385773 2.458982 13 C 2.921880 2.560042 1.515005 2.517598 4.008699 14 H 3.845817 3.325915 2.156683 3.388242 4.925156 15 H 3.496139 3.280153 2.129333 3.001318 4.537502 16 C 2.517706 1.514956 2.560078 2.922089 3.491100 17 H 3.388049 2.156631 3.325327 3.845537 4.290862 18 H 3.002179 2.129369 3.280915 3.497233 3.862554 19 O 3.123582 2.963328 3.880311 3.605363 3.292496 20 O 3.606258 3.881582 2.962273 3.123575 4.071181 21 C 3.566134 3.850514 3.849183 3.565522 3.690093 22 H 3.358526 3.995313 3.993976 3.357805 3.220736 23 H 4.650296 4.847909 4.846646 4.649748 4.711155 6 7 8 9 10 6 H 0.000000 7 C 3.918102 0.000000 8 H 4.847525 1.080811 0.000000 9 C 3.450573 1.382314 2.209068 0.000000 10 H 4.100309 2.208844 2.684848 1.080840 0.000000 11 H 2.459071 3.754385 4.485510 2.708130 2.644000 12 H 4.270110 2.709428 2.644225 3.754997 4.485913 13 C 3.491003 3.203322 3.449045 2.846814 2.776798 14 H 4.291038 3.331846 3.428410 2.802950 2.335466 15 H 3.861687 4.282201 4.498157 3.896613 3.756861 16 C 4.008908 2.847265 2.776759 3.202798 3.448519 17 H 4.924820 2.802546 2.334829 3.330493 3.426785 18 H 4.538701 3.897183 3.756609 4.281829 4.497606 19 O 4.069896 1.389414 2.096723 2.260269 3.250910 20 O 3.292341 2.260239 3.251076 1.389572 2.096730 21 C 3.689054 2.259923 3.208742 2.260005 3.208628 22 H 3.219422 2.996121 3.988683 2.996096 3.988646 23 H 4.710203 3.011377 3.787631 3.011618 3.787546 11 12 13 14 15 11 H 0.000000 12 H 4.890511 0.000000 13 C 2.219459 3.542114 0.000000 14 H 2.505885 4.213050 1.098312 0.000000 15 H 2.587471 4.223286 1.098789 1.746843 0.000000 16 C 3.542101 2.219461 1.558227 2.204540 2.181303 17 H 4.212420 2.505988 2.204575 2.344830 2.897668 18 H 4.223901 2.587422 2.181281 2.896980 2.278671 19 O 4.561597 3.094370 4.391301 4.647833 5.425165 20 O 3.092941 4.562964 3.962379 4.026005 4.918663 21 C 4.236340 4.238000 4.765623 4.986428 5.755654 22 H 4.381504 4.383264 5.095609 5.507948 5.978920 23 H 5.127720 5.129308 5.721804 5.811751 6.740586 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.098800 1.746802 0.000000 19 O 3.962581 4.025621 4.919188 0.000000 20 O 4.391350 4.646925 5.425584 2.299085 0.000000 21 C 4.765836 4.985859 5.756327 1.423809 1.423724 22 H 5.095942 5.507587 5.979919 2.070158 2.070199 23 H 5.721951 5.811066 6.741116 2.073275 2.073205 21 22 23 21 C 0.000000 22 H 1.097059 0.000000 23 H 1.100864 1.801988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795710 -0.706490 1.471885 2 6 0 1.092718 -1.366657 0.293198 3 6 0 1.091199 1.366413 0.294265 4 6 0 0.795026 0.704998 1.472553 5 1 0 0.349160 -1.247327 2.302950 6 1 0 0.347960 1.244649 2.304105 7 6 0 -0.753256 -0.690935 -0.919614 8 1 0 -0.432803 -1.342055 -1.720554 9 6 0 -0.753060 0.691379 -0.918953 10 1 0 -0.433166 1.342793 -1.719916 11 1 0 0.951262 2.445120 0.244511 12 1 0 0.953421 -2.445390 0.242342 13 6 0 2.083094 0.779896 -0.689291 14 1 0 1.896072 1.173855 -1.697313 15 1 0 3.085071 1.140156 -0.418013 16 6 0 2.083423 -0.778330 -0.690401 17 1 0 1.895648 -1.170975 -1.698804 18 1 0 3.085852 -1.138513 -0.420650 19 8 0 -1.826736 -1.149633 -0.166151 20 8 0 -1.827104 1.149451 -0.165621 21 6 0 -2.507041 -0.000261 0.327165 22 1 0 -2.487448 -0.000600 1.424049 23 1 0 -3.547187 -0.000333 -0.033385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294001 1.0021389 0.9342915 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8487423444 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000205 -0.002194 -0.000083 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276604 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113815 -0.000061503 -0.000085958 2 6 0.000041083 -0.000027712 0.000074808 3 6 0.000064533 0.000018743 0.000104783 4 6 0.000113821 0.000070531 -0.000110504 5 1 -0.000003425 -0.000016155 -0.000026196 6 1 -0.000006568 0.000015980 -0.000026906 7 6 -0.000062170 0.000199059 -0.000069414 8 1 0.000042626 -0.000071438 0.000099170 9 6 -0.000119489 -0.000199085 -0.000105801 10 1 0.000052698 0.000073880 0.000110288 11 1 -0.000007139 -0.000013923 -0.000037741 12 1 0.000002091 0.000011591 -0.000031707 13 6 -0.000079032 -0.000078692 -0.000037082 14 1 0.000025164 -0.000015211 0.000009350 15 1 -0.000040860 -0.000015517 0.000017246 16 6 -0.000058859 0.000081049 -0.000034961 17 1 0.000024523 0.000015114 0.000009987 18 1 -0.000042915 0.000015438 0.000015886 19 8 0.000036042 0.000162364 0.000186409 20 8 0.000072336 -0.000156460 0.000189935 21 6 -0.000013118 -0.000007699 0.000306992 22 1 -0.000162693 0.000000637 -0.000377369 23 1 0.000007536 -0.000000993 -0.000181214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377369 RMS 0.000099936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372291 RMS 0.000069925 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03892 0.00021 0.00083 0.00189 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02831 0.03216 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07931 0.08524 0.09189 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18639 0.18997 Eigenvalues --- 0.23517 0.25508 0.25891 0.26093 0.28655 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32067 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37483 0.38794 0.39112 Eigenvalues --- 0.41529 0.41708 0.43836 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56191 -0.56189 -0.17445 0.17419 0.15283 D67 R13 D3 D33 D20 1 -0.15268 0.12466 0.11759 -0.11755 -0.11187 RFO step: Lambda0=2.195818298D-07 Lambda=-1.57518575D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03968968 RMS(Int)= 0.00177435 Iteration 2 RMS(Cart)= 0.00214045 RMS(Int)= 0.00050300 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00050299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61393 -0.00014 0.00000 0.00064 0.00056 2.61450 R2 2.66733 0.00005 0.00000 -0.00019 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00039 -0.00039 2.05462 R4 4.36487 0.00002 0.00000 -0.01419 -0.01422 4.35065 R5 2.05768 -0.00001 0.00000 0.00012 0.00012 2.05780 R6 2.86285 -0.00005 0.00000 0.00030 0.00042 2.86327 R7 2.61408 -0.00016 0.00000 -0.00066 -0.00074 2.61334 R8 4.36231 0.00002 0.00000 0.00834 0.00829 4.37060 R9 2.05769 -0.00001 0.00000 0.00005 0.00005 2.05774 R10 2.86294 -0.00006 0.00000 -0.00057 -0.00046 2.86248 R11 2.05500 -0.00001 0.00000 -0.00029 -0.00029 2.05471 R12 2.04244 -0.00002 0.00000 0.00080 0.00080 2.04324 R13 2.61220 -0.00010 0.00000 -0.00001 -0.00004 2.61216 R14 2.62561 0.00006 0.00000 0.00143 0.00151 2.62712 R15 2.04249 -0.00002 0.00000 0.00031 0.00031 2.04280 R16 2.62591 0.00004 0.00000 -0.00137 -0.00138 2.62453 R17 2.07551 -0.00002 0.00000 0.00015 0.00015 2.07566 R18 2.07641 -0.00004 0.00000 -0.00008 -0.00008 2.07633 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00002 0.00002 2.07554 R21 2.07643 -0.00004 0.00000 -0.00027 -0.00027 2.07616 R22 2.69061 -0.00012 0.00000 -0.00352 -0.00358 2.68703 R23 2.69045 -0.00011 0.00000 -0.00193 -0.00205 2.68840 R24 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R25 2.08033 0.00006 0.00000 0.00403 0.00403 2.08437 A1 2.06891 0.00000 0.00000 -0.00088 -0.00080 2.06812 A2 2.09673 -0.00003 0.00000 0.00072 0.00068 2.09741 A3 2.09068 0.00002 0.00000 0.00066 0.00060 2.09128 A4 1.70742 0.00006 0.00000 -0.00036 -0.00023 1.70719 A5 2.07733 0.00002 0.00000 -0.00045 -0.00056 2.07677 A6 2.10403 -0.00002 0.00000 -0.00070 -0.00075 2.10328 A7 1.73459 0.00000 0.00000 0.00160 0.00163 1.73622 A8 1.63896 -0.00007 0.00000 0.00462 0.00445 1.64342 A9 2.02424 0.00000 0.00000 -0.00125 -0.00112 2.02312 A10 1.70802 0.00006 0.00000 -0.00564 -0.00551 1.70251 A11 2.07725 0.00002 0.00000 0.00027 0.00016 2.07741 A12 2.10373 -0.00002 0.00000 0.00209 0.00205 2.10578 A13 1.73453 0.00000 0.00000 0.00181 0.00185 1.73638 A14 1.63951 -0.00007 0.00000 -0.00026 -0.00042 1.63909 A15 2.02417 0.00000 0.00000 -0.00057 -0.00042 2.02374 A16 2.06875 0.00001 0.00000 0.00057 0.00065 2.06940 A17 2.09072 0.00002 0.00000 0.00029 0.00023 2.09095 A18 2.09680 -0.00003 0.00000 0.00008 0.00004 2.09684 A19 1.54671 -0.00014 0.00000 0.00292 0.00281 1.54951 A20 1.86730 0.00000 0.00000 0.00293 0.00294 1.87024 A21 1.80920 0.00018 0.00000 -0.00655 -0.00600 1.80320 A22 2.21774 0.00008 0.00000 -0.00122 -0.00098 2.21676 A23 2.01756 -0.00004 0.00000 0.00297 0.00344 2.02101 A24 1.90709 -0.00006 0.00000 -0.00166 -0.00253 1.90456 A25 1.86793 0.00000 0.00000 -0.00274 -0.00270 1.86523 A26 1.54757 -0.00014 0.00000 -0.00486 -0.00496 1.54261 A27 1.80924 0.00017 0.00000 -0.00715 -0.00662 1.80262 A28 2.21728 0.00009 0.00000 0.00290 0.00312 2.22040 A29 1.90689 -0.00005 0.00000 0.00023 -0.00071 1.90618 A30 2.01732 -0.00004 0.00000 0.00518 0.00563 2.02295 A31 1.92356 0.00002 0.00000 -0.00031 -0.00029 1.92327 A32 1.88580 -0.00003 0.00000 0.00050 0.00052 1.88631 A33 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A34 1.83824 0.00001 0.00000 -0.00048 -0.00048 1.83775 A35 1.93700 -0.00001 0.00000 0.00013 0.00017 1.93717 A36 1.90483 0.00000 0.00000 0.00012 0.00011 1.90494 A37 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A38 1.92354 0.00002 0.00000 -0.00012 -0.00010 1.92344 A39 1.88589 -0.00002 0.00000 -0.00043 -0.00041 1.88548 A40 1.93704 -0.00001 0.00000 -0.00024 -0.00020 1.93684 A41 1.90479 0.00000 0.00000 0.00051 0.00049 1.90528 A42 1.83815 0.00000 0.00000 0.00030 0.00029 1.83844 A43 1.86559 0.00010 0.00000 0.00185 -0.00151 1.86408 A44 1.86562 0.00011 0.00000 0.00157 -0.00200 1.86363 A45 1.87945 -0.00010 0.00000 0.00054 -0.00219 1.87726 A46 1.91520 0.00006 0.00000 -0.00123 -0.00051 1.91469 A47 1.91551 -0.00001 0.00000 0.00211 0.00275 1.91826 A48 1.91536 0.00006 0.00000 -0.00277 -0.00205 1.91331 A49 1.91551 -0.00001 0.00000 0.00206 0.00270 1.91821 A50 1.92233 0.00000 0.00000 -0.00068 -0.00072 1.92161 D1 -1.14716 0.00005 0.00000 -0.00258 -0.00244 -1.14960 D2 -2.98565 0.00000 0.00000 -0.00411 -0.00405 -2.98970 D3 0.58533 0.00000 0.00000 0.00251 0.00252 0.58785 D4 1.74703 0.00003 0.00000 -0.00025 -0.00016 1.74687 D5 -0.09146 -0.00001 0.00000 -0.00179 -0.00178 -0.09324 D6 -2.80366 -0.00002 0.00000 0.00484 0.00479 -2.79887 D7 0.00020 0.00000 0.00000 -0.00191 -0.00191 -0.00171 D8 2.89506 -0.00002 0.00000 0.00232 0.00227 2.89733 D9 -2.89487 0.00002 0.00000 -0.00424 -0.00419 -2.89906 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 -3.04667 0.00001 0.00000 -0.00099 -0.00092 -3.04759 D12 0.99305 -0.00003 0.00000 -0.00140 -0.00156 0.99149 D13 -1.02150 -0.00005 0.00000 0.00223 0.00280 -1.01870 D14 -0.93011 0.00004 0.00000 -0.00114 -0.00114 -0.93125 D15 3.10962 0.00000 0.00000 -0.00155 -0.00178 3.10784 D16 1.09507 -0.00001 0.00000 0.00208 0.00258 1.09764 D17 1.11455 0.00003 0.00000 -0.00115 -0.00102 1.11352 D18 -1.12892 -0.00001 0.00000 -0.00156 -0.00166 -1.13058 D19 3.13972 -0.00002 0.00000 0.00207 0.00269 -3.14077 D20 -0.55412 0.00000 0.00000 -0.00622 -0.00619 -0.56031 D21 -2.73003 -0.00001 0.00000 -0.00581 -0.00581 -2.73584 D22 1.55322 -0.00001 0.00000 -0.00587 -0.00588 1.54734 D23 1.21684 0.00002 0.00000 -0.00393 -0.00386 1.21298 D24 -0.95907 0.00002 0.00000 -0.00352 -0.00349 -0.96256 D25 -2.95901 0.00001 0.00000 -0.00358 -0.00355 -2.96256 D26 3.00441 -0.00001 0.00000 0.00003 0.00006 3.00447 D27 0.82850 -0.00002 0.00000 0.00043 0.00044 0.82894 D28 -1.17144 -0.00002 0.00000 0.00037 0.00037 -1.17106 D29 1.14734 -0.00004 0.00000 0.00126 0.00111 1.14845 D30 -1.74664 -0.00003 0.00000 -0.00301 -0.00311 -1.74975 D31 2.98610 0.00000 0.00000 0.00003 -0.00003 2.98607 D32 0.09212 0.00001 0.00000 -0.00424 -0.00426 0.08787 D33 -0.58610 0.00000 0.00000 0.00457 0.00456 -0.58154 D34 2.80311 0.00002 0.00000 0.00029 0.00034 2.80345 D35 -0.99240 0.00003 0.00000 -0.00440 -0.00424 -0.99664 D36 3.04736 -0.00001 0.00000 -0.00510 -0.00517 3.04220 D37 1.02221 0.00005 0.00000 -0.00853 -0.00912 1.01309 D38 -3.10903 0.00000 0.00000 -0.00360 -0.00336 -3.11239 D39 0.93073 -0.00004 0.00000 -0.00430 -0.00429 0.92644 D40 -1.09442 0.00002 0.00000 -0.00772 -0.00825 -1.10266 D41 1.12947 0.00001 0.00000 -0.00325 -0.00313 1.12634 D42 -1.11396 -0.00003 0.00000 -0.00395 -0.00406 -1.11802 D43 -3.13911 0.00003 0.00000 -0.00737 -0.00802 3.13606 D44 2.73156 0.00001 0.00000 -0.00809 -0.00809 2.72347 D45 -1.55163 0.00001 0.00000 -0.00854 -0.00853 -1.56016 D46 0.55569 0.00000 0.00000 -0.00803 -0.00806 0.54762 D47 0.95962 -0.00002 0.00000 -0.00169 -0.00173 0.95789 D48 2.95961 -0.00002 0.00000 -0.00215 -0.00217 2.95744 D49 -1.21625 -0.00003 0.00000 -0.00164 -0.00170 -1.21795 D50 -0.82816 0.00002 0.00000 -0.00351 -0.00351 -0.83167 D51 1.17184 0.00002 0.00000 -0.00396 -0.00396 1.16788 D52 -3.00403 0.00001 0.00000 -0.00345 -0.00349 -3.00751 D53 -0.00038 0.00000 0.00000 0.00339 0.00338 0.00300 D54 1.77243 -0.00015 0.00000 -0.00403 -0.00406 1.76838 D55 -1.94871 -0.00017 0.00000 0.01292 0.01271 -1.93600 D56 -1.77174 0.00014 0.00000 -0.00238 -0.00236 -1.77410 D57 0.00108 -0.00001 0.00000 -0.00980 -0.00980 -0.00872 D58 2.56312 -0.00003 0.00000 0.00715 0.00696 2.57008 D59 1.94767 0.00018 0.00000 -0.00351 -0.00328 1.94439 D60 -2.56270 0.00003 0.00000 -0.01093 -0.01073 -2.57342 D61 -0.00066 0.00001 0.00000 0.00602 0.00604 0.00538 D62 1.97711 0.00013 0.00000 0.08116 0.08101 2.05812 D63 -2.64622 0.00005 0.00000 0.08206 0.08218 -2.56404 D64 -0.00900 0.00006 0.00000 0.08173 0.08164 0.07264 D65 -1.97673 -0.00013 0.00000 -0.08473 -0.08455 -2.06128 D66 0.01004 -0.00007 0.00000 -0.09125 -0.09113 -0.08109 D67 2.64566 -0.00005 0.00000 -0.07706 -0.07711 2.56855 D68 -0.00092 0.00000 0.00000 0.00836 0.00835 0.00743 D69 2.16759 0.00003 0.00000 0.00802 0.00803 2.17562 D70 -2.09744 0.00003 0.00000 0.00854 0.00856 -2.08887 D71 -2.16943 -0.00003 0.00000 0.00865 0.00863 -2.16080 D72 -0.00091 0.00000 0.00000 0.00831 0.00831 0.00740 D73 2.01724 0.00000 0.00000 0.00883 0.00884 2.02608 D74 2.09550 -0.00002 0.00000 0.00908 0.00906 2.10456 D75 -2.01917 0.00000 0.00000 0.00875 0.00874 -2.01043 D76 -0.00102 0.00000 0.00000 0.00927 0.00927 0.00825 D77 0.01504 -0.00010 0.00000 -0.13660 -0.13650 -0.12146 D78 -2.06903 -0.00016 0.00000 -0.13288 -0.13245 -2.20148 D79 2.09946 -0.00019 0.00000 -0.13260 -0.13299 1.96648 D80 -0.01543 0.00011 0.00000 0.14017 0.14008 0.12465 D81 2.06853 0.00016 0.00000 0.13744 0.13701 2.20555 D82 -2.09985 0.00019 0.00000 0.13614 0.13653 -1.96332 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302050 0.001800 NO RMS Displacement 0.039574 0.001200 NO Predicted change in Energy=-9.090754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.177280 1.916303 0.072014 2 6 0 3.511037 1.256575 -1.097398 3 6 0 3.517862 3.989220 -1.093269 4 6 0 3.179971 3.327601 0.073162 5 1 0 2.704791 1.375845 0.888587 6 1 0 2.709419 3.868239 0.890794 7 6 0 1.709731 1.931280 -2.362502 8 1 0 2.053153 1.281944 -3.155908 9 6 0 1.705678 3.313567 -2.361584 10 1 0 2.051145 3.968972 -3.148774 11 1 0 3.382150 5.068307 -1.146925 12 1 0 3.374476 0.177613 -1.152073 13 6 0 4.536819 3.401012 -2.047331 14 1 0 4.377917 3.793275 -3.060910 15 1 0 5.530932 3.761894 -1.749419 16 6 0 4.537119 1.843100 -2.045504 17 1 0 4.385856 1.448763 -3.059380 18 1 0 5.528673 1.482982 -1.738615 19 8 0 0.617618 1.472161 -1.635045 20 8 0 0.616508 3.766997 -1.628786 21 6 0 -0.134043 2.617738 -1.254909 22 1 0 -0.287682 2.615470 -0.170016 23 1 0 -1.106477 2.618601 -1.775465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383531 0.000000 3 C 2.402262 2.732657 0.000000 4 C 1.411301 2.401867 1.382921 0.000000 5 H 1.087259 2.146717 3.379137 2.167963 0.000000 6 H 2.167798 3.378800 2.145862 1.087304 2.492399 7 C 2.842673 2.302263 3.019173 3.169192 3.445029 8 H 3.476428 2.522604 3.705293 3.985138 4.097729 9 C 3.168653 3.014748 2.312821 2.846353 3.913643 10 H 3.981847 3.700881 2.525227 3.473683 4.842710 11 H 3.385692 3.814232 1.088910 2.135310 4.270410 12 H 2.135490 1.088943 3.814756 3.385477 2.459376 13 C 2.923069 2.559925 1.514760 2.518515 4.009644 14 H 3.844445 3.322906 2.156316 3.387379 4.923600 15 H 3.501928 3.283555 2.129474 3.006232 4.543058 16 C 2.517618 1.515177 2.559584 2.921359 3.490651 17 H 3.388934 2.156761 3.327601 3.846688 4.291589 18 H 2.999198 2.129149 3.277356 3.493073 3.858494 19 O 3.108566 2.950833 3.878211 3.595313 3.276322 20 O 3.588223 3.868189 2.958718 3.108221 4.051629 21 C 3.635602 3.894122 3.904293 3.640105 3.767738 22 H 3.543074 4.139673 4.149910 3.548363 3.407668 23 H 4.717730 4.861720 4.871191 4.721624 4.813250 6 7 8 9 10 6 H 0.000000 7 C 3.916009 0.000000 8 H 4.847206 1.081235 0.000000 9 C 3.448641 1.382294 2.208887 0.000000 10 H 4.094092 2.210651 2.687038 1.081004 0.000000 11 H 2.458664 3.757067 4.487626 2.713865 2.643390 12 H 4.270401 2.704045 2.642119 3.752601 4.484687 13 C 3.491457 3.201854 3.447896 2.849870 2.777468 14 H 4.290159 3.327764 3.423497 2.803575 2.335049 15 H 3.865613 4.281191 4.497033 3.899783 3.756326 16 C 4.007932 2.846469 2.778125 3.206125 3.452043 17 H 4.926274 2.807152 2.340651 3.338827 3.436614 18 H 4.533369 3.895449 3.758773 4.284206 4.501321 19 O 4.061611 1.390214 2.099992 2.258874 3.252759 20 O 3.277013 2.259056 3.251390 1.388842 2.099843 21 C 3.775324 2.257763 3.190920 2.256875 3.191803 22 H 3.417216 3.043809 4.021611 3.043649 4.021826 23 H 4.819917 2.957710 3.698045 2.955458 3.698656 11 12 13 14 15 11 H 0.000000 12 H 4.890703 0.000000 13 C 2.218978 3.541586 0.000000 14 H 2.506112 4.209936 1.098390 0.000000 15 H 2.585919 4.225422 1.098748 1.746550 0.000000 16 C 3.541660 2.218965 1.557913 2.204444 2.181078 17 H 4.214974 2.505300 2.204157 2.344525 2.894438 18 H 4.220452 2.586230 2.181266 2.900027 2.278939 19 O 4.562145 3.083729 4.387549 4.643329 5.421864 20 O 3.094248 4.551628 3.959540 4.024905 4.915906 21 C 4.287256 4.274868 4.801917 5.000131 5.800481 22 H 4.520888 4.507658 5.236144 5.613582 6.137187 23 H 5.152077 5.140620 5.703759 5.754198 6.735205 16 17 18 19 20 16 C 0.000000 17 H 1.098329 0.000000 18 H 1.098657 1.746889 0.000000 19 O 3.958353 4.028510 4.912159 0.000000 20 O 4.387051 4.650676 5.418316 2.294845 0.000000 21 C 4.800506 5.005208 5.795516 1.421916 1.422642 22 H 5.233805 5.617080 6.129683 2.067131 2.066782 23 H 5.703025 5.760441 6.731731 2.075221 2.075815 21 22 23 21 C 0.000000 22 H 1.095720 0.000000 23 H 1.102999 1.802194 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808192 -0.700152 1.473103 2 6 0 1.093933 -1.365425 0.294153 3 6 0 1.105566 1.367196 0.286298 4 6 0 0.813327 0.711130 1.468096 5 1 0 0.367719 -1.236280 2.310171 6 1 0 0.376672 1.256088 2.301513 7 6 0 -0.755233 -0.692688 -0.901016 8 1 0 -0.444824 -1.346003 -1.704692 9 6 0 -0.756894 0.689596 -0.905860 10 1 0 -0.441974 1.341030 -1.708997 11 1 0 0.969659 2.446299 0.233471 12 1 0 0.953465 -2.444350 0.249589 13 6 0 2.084670 0.773068 -0.705098 14 1 0 1.886147 1.161353 -1.713207 15 1 0 3.090483 1.133342 -0.448601 16 6 0 2.082392 -0.784820 -0.696609 17 1 0 1.890153 -1.183142 -1.701949 18 1 0 3.084780 -1.145497 -0.427951 19 8 0 -1.818252 -1.146694 -0.128639 20 8 0 -1.815206 1.148146 -0.132174 21 6 0 -2.552208 0.001879 0.276248 22 1 0 -2.662470 0.004469 1.366403 23 1 0 -3.544621 0.002367 -0.205128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399812 0.9974808 0.9283866 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5623323318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001984 -0.000524 0.000758 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490422953 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090172 -0.000218951 -0.000237140 2 6 0.000121809 -0.000011718 0.000254702 3 6 -0.000080737 0.000090488 0.000032785 4 6 0.000125723 0.000155545 -0.000037075 5 1 -0.000148793 0.000006786 -0.000065892 6 1 -0.000121276 -0.000002187 -0.000058940 7 6 -0.000156781 -0.000051129 -0.000725578 8 1 0.000236386 0.000003712 0.000126091 9 6 0.000400172 0.000042324 -0.000464676 10 1 0.000156710 -0.000028004 0.000041412 11 1 0.000004275 -0.000003332 0.000012325 12 1 -0.000076309 0.000022013 -0.000038339 13 6 -0.000123281 -0.000086775 -0.000061894 14 1 -0.000009855 -0.000022680 0.000009157 15 1 -0.000015339 0.000024684 0.000030711 16 6 -0.000293835 0.000060863 -0.000074973 17 1 -0.000005725 0.000020954 0.000001989 18 1 0.000003320 -0.000022067 0.000037176 19 8 0.000020593 -0.000514226 0.000798615 20 8 -0.000386434 0.000428777 0.000783664 21 6 -0.000054124 0.000102209 0.000170538 22 1 0.000090396 -0.000015189 -0.000219371 23 1 0.000222932 0.000017900 -0.000315286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798615 RMS 0.000227072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557637 RMS 0.000109923 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00014 0.00028 0.00192 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03218 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07206 0.07503 Eigenvalues --- 0.07549 0.07928 0.08524 0.09189 0.09482 Eigenvalues --- 0.09507 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11873 0.12668 0.14568 0.18627 0.18987 Eigenvalues --- 0.23389 0.25506 0.25890 0.25955 0.28654 Eigenvalues --- 0.29604 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32023 0.32720 0.33947 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39099 Eigenvalues --- 0.41526 0.41648 0.43834 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56197 0.56162 0.17473 -0.17471 -0.15262 D67 R13 D33 D3 D46 1 0.15208 -0.12442 0.11767 -0.11758 -0.11197 RFO step: Lambda0=6.074844929D-09 Lambda=-5.02900432D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06084481 RMS(Int)= 0.02661244 Iteration 2 RMS(Cart)= 0.03575395 RMS(Int)= 0.00364328 Iteration 3 RMS(Cart)= 0.00179303 RMS(Int)= 0.00326760 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00326760 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00326760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61450 -0.00023 0.00000 -0.00556 -0.00590 2.60860 R2 2.66697 0.00020 0.00000 -0.00038 -0.00112 2.66585 R3 2.05462 0.00001 0.00000 -0.00044 -0.00044 2.05418 R4 4.35065 -0.00028 0.00000 0.05320 0.05277 4.40341 R5 2.05780 -0.00001 0.00000 -0.00016 -0.00016 2.05764 R6 2.86327 -0.00013 0.00000 -0.00366 -0.00296 2.86031 R7 2.61334 -0.00009 0.00000 0.00335 0.00298 2.61632 R8 4.37060 -0.00028 0.00000 -0.09119 -0.09142 4.27918 R9 2.05774 0.00000 0.00000 0.00041 0.00041 2.05815 R10 2.86248 -0.00007 0.00000 0.00219 0.00295 2.86543 R11 2.05471 0.00001 0.00000 -0.00111 -0.00111 2.05360 R12 2.04324 -0.00002 0.00000 -0.00043 -0.00043 2.04280 R13 2.61216 0.00021 0.00000 0.00165 0.00128 2.61344 R14 2.62712 0.00032 0.00000 -0.00311 -0.00352 2.62360 R15 2.04280 0.00000 0.00000 0.00278 0.00278 2.04558 R16 2.62453 0.00056 0.00000 0.01633 0.01725 2.64179 R17 2.07566 -0.00001 0.00000 -0.00009 -0.00009 2.07557 R18 2.07633 0.00000 0.00000 -0.00059 -0.00059 2.07574 R19 2.94403 0.00001 0.00000 -0.00046 0.00142 2.94545 R20 2.07554 -0.00001 0.00000 0.00042 0.00042 2.07596 R21 2.07616 0.00002 0.00000 0.00082 0.00082 2.07698 R22 2.68703 0.00014 0.00000 0.00106 -0.00011 2.68692 R23 2.68840 0.00000 0.00000 -0.01013 -0.01022 2.67819 R24 2.07061 -0.00023 0.00000 -0.00667 -0.00667 2.06395 R25 2.08437 -0.00005 0.00000 0.00866 0.00866 2.09302 A1 2.06812 0.00004 0.00000 0.00441 0.00496 2.07308 A2 2.09741 -0.00004 0.00000 -0.00176 -0.00202 2.09539 A3 2.09128 -0.00001 0.00000 -0.00170 -0.00206 2.08922 A4 1.70719 -0.00003 0.00000 -0.02673 -0.02598 1.68122 A5 2.07677 0.00001 0.00000 0.00193 0.00108 2.07785 A6 2.10328 0.00001 0.00000 0.01052 0.00986 2.11314 A7 1.73622 -0.00003 0.00000 -0.00038 -0.00010 1.73612 A8 1.64342 -0.00005 0.00000 -0.00771 -0.00870 1.63471 A9 2.02312 0.00003 0.00000 0.00261 0.00343 2.02655 A10 1.70251 -0.00004 0.00000 0.00579 0.00653 1.70903 A11 2.07741 0.00001 0.00000 -0.00331 -0.00394 2.07347 A12 2.10578 -0.00002 0.00000 -0.00451 -0.00507 2.10070 A13 1.73638 0.00002 0.00000 0.00173 0.00194 1.73832 A14 1.63909 -0.00005 0.00000 0.01891 0.01795 1.65703 A15 2.02374 0.00004 0.00000 -0.00306 -0.00225 2.02150 A16 2.06940 -0.00001 0.00000 -0.00459 -0.00411 2.06529 A17 2.09095 0.00002 0.00000 0.00074 0.00040 2.09135 A18 2.09684 -0.00002 0.00000 0.00158 0.00132 2.09816 A19 1.54951 -0.00003 0.00000 -0.02634 -0.02635 1.52316 A20 1.87024 0.00000 0.00000 -0.01774 -0.01740 1.85284 A21 1.80320 -0.00023 0.00000 -0.03247 -0.02899 1.77421 A22 2.21676 0.00000 0.00000 0.01717 0.01751 2.23426 A23 2.02101 0.00005 0.00000 0.02424 0.02637 2.04738 A24 1.90456 0.00008 0.00000 0.00184 -0.00508 1.89947 A25 1.86523 0.00002 0.00000 0.01962 0.01958 1.88482 A26 1.54261 0.00000 0.00000 0.02220 0.02186 1.56447 A27 1.80262 -0.00015 0.00000 -0.02365 -0.01954 1.78308 A28 2.22040 -0.00002 0.00000 -0.00961 -0.00881 2.21158 A29 1.90618 0.00003 0.00000 -0.01147 -0.01687 1.88931 A30 2.02295 0.00007 0.00000 0.00973 0.01258 2.03553 A31 1.92327 0.00000 0.00000 -0.00121 -0.00109 1.92217 A32 1.88631 -0.00003 0.00000 -0.00126 -0.00117 1.88515 A33 1.96894 0.00002 0.00000 -0.00035 -0.00069 1.96825 A34 1.83775 0.00001 0.00000 0.00213 0.00208 1.83983 A35 1.93717 0.00000 0.00000 -0.00126 -0.00103 1.93614 A36 1.90494 0.00000 0.00000 0.00217 0.00214 1.90707 A37 1.96894 0.00005 0.00000 0.00018 -0.00026 1.96867 A38 1.92344 0.00000 0.00000 -0.00082 -0.00070 1.92274 A39 1.88548 -0.00005 0.00000 0.00252 0.00267 1.88815 A40 1.93684 -0.00001 0.00000 0.00089 0.00115 1.93799 A41 1.90528 -0.00001 0.00000 -0.00076 -0.00076 1.90452 A42 1.83844 0.00002 0.00000 -0.00211 -0.00218 1.83627 A43 1.86408 -0.00026 0.00000 -0.01903 -0.04225 1.82183 A44 1.86363 -0.00028 0.00000 -0.01544 -0.03592 1.82771 A45 1.87726 0.00041 0.00000 -0.00682 -0.02491 1.85235 A46 1.91469 -0.00015 0.00000 -0.01090 -0.00586 1.90883 A47 1.91826 -0.00017 0.00000 0.00495 0.00885 1.92710 A48 1.91331 -0.00014 0.00000 -0.00010 0.00491 1.91822 A49 1.91821 -0.00018 0.00000 0.00514 0.00896 1.92717 A50 1.92161 0.00023 0.00000 0.00735 0.00708 1.92870 D1 -1.14960 -0.00003 0.00000 -0.00350 -0.00246 -1.15205 D2 -2.98970 0.00002 0.00000 0.01276 0.01314 -2.97656 D3 0.58785 -0.00011 0.00000 -0.02671 -0.02678 0.56107 D4 1.74687 -0.00006 0.00000 0.00062 0.00134 1.74820 D5 -0.09324 -0.00001 0.00000 0.01688 0.01693 -0.07631 D6 -2.79887 -0.00014 0.00000 -0.02260 -0.02299 -2.82186 D7 -0.00171 0.00002 0.00000 0.01611 0.01610 0.01439 D8 2.89733 -0.00004 0.00000 0.00588 0.00559 2.90292 D9 -2.89906 0.00006 0.00000 0.01202 0.01232 -2.88674 D10 -0.00002 0.00001 0.00000 0.00179 0.00181 0.00179 D11 -3.04759 -0.00001 0.00000 0.02245 0.02265 -3.02495 D12 0.99149 0.00000 0.00000 0.01793 0.01684 1.00833 D13 -1.01870 0.00001 0.00000 0.03777 0.04154 -0.97716 D14 -0.93125 -0.00002 0.00000 0.01692 0.01674 -0.91451 D15 3.10784 -0.00001 0.00000 0.01240 0.01093 3.11877 D16 1.09764 0.00000 0.00000 0.03224 0.03563 1.13327 D17 1.11352 0.00000 0.00000 0.01781 0.01830 1.13182 D18 -1.13058 0.00001 0.00000 0.01329 0.01249 -1.11808 D19 -3.14077 0.00002 0.00000 0.03312 0.03719 -3.10358 D20 -0.56031 0.00009 0.00000 0.03954 0.03978 -0.52052 D21 -2.73584 0.00007 0.00000 0.03887 0.03901 -2.69684 D22 1.54734 0.00007 0.00000 0.04042 0.04049 1.58783 D23 1.21298 0.00002 0.00000 0.00538 0.00558 1.21856 D24 -0.96256 0.00000 0.00000 0.00472 0.00480 -0.95776 D25 -2.96256 0.00000 0.00000 0.00626 0.00628 -2.95628 D26 3.00447 -0.00003 0.00000 0.00147 0.00160 3.00607 D27 0.82894 -0.00005 0.00000 0.00080 0.00082 0.82976 D28 -1.17106 -0.00005 0.00000 0.00234 0.00230 -1.16876 D29 1.14845 -0.00001 0.00000 0.00810 0.00724 1.15569 D30 -1.74975 0.00004 0.00000 0.01849 0.01793 -1.73182 D31 2.98607 -0.00001 0.00000 0.01271 0.01236 2.99842 D32 0.08787 0.00004 0.00000 0.02311 0.02305 0.11091 D33 -0.58154 0.00008 0.00000 -0.01687 -0.01688 -0.59841 D34 2.80345 0.00013 0.00000 -0.00648 -0.00619 2.79726 D35 -0.99664 0.00001 0.00000 0.00884 0.00999 -0.98665 D36 3.04220 0.00003 0.00000 0.00692 0.00646 3.04866 D37 1.01309 -0.00002 0.00000 -0.00664 -0.00998 1.00311 D38 -3.11239 0.00000 0.00000 0.01026 0.01178 -3.10061 D39 0.92644 0.00003 0.00000 0.00834 0.00826 0.93470 D40 -1.10266 -0.00003 0.00000 -0.00521 -0.00818 -1.11085 D41 1.12634 -0.00003 0.00000 0.00891 0.00965 1.13598 D42 -1.11802 -0.00001 0.00000 0.00699 0.00612 -1.11189 D43 3.13606 -0.00006 0.00000 -0.00657 -0.01032 3.12574 D44 2.72347 -0.00007 0.00000 0.02745 0.02741 2.75088 D45 -1.56016 -0.00007 0.00000 0.02865 0.02866 -1.53150 D46 0.54762 -0.00007 0.00000 0.03029 0.03011 0.57774 D47 0.95789 0.00002 0.00000 0.00980 0.00966 0.96755 D48 2.95744 0.00002 0.00000 0.01100 0.01091 2.96835 D49 -1.21795 0.00001 0.00000 0.01264 0.01236 -1.20560 D50 -0.83167 0.00001 0.00000 -0.00132 -0.00136 -0.83303 D51 1.16788 0.00001 0.00000 -0.00012 -0.00011 1.16777 D52 -3.00751 0.00000 0.00000 0.00152 0.00134 -3.00617 D53 0.00300 0.00001 0.00000 -0.01557 -0.01558 -0.01258 D54 1.76838 0.00001 0.00000 0.02607 0.02592 1.79430 D55 -1.93600 0.00016 0.00000 0.00737 0.00534 -1.93066 D56 -1.77410 0.00005 0.00000 0.02638 0.02640 -1.74770 D57 -0.00872 0.00005 0.00000 0.06802 0.06790 0.05918 D58 2.57008 0.00021 0.00000 0.04932 0.04732 2.61740 D59 1.94439 -0.00022 0.00000 -0.06099 -0.05934 1.88505 D60 -2.57342 -0.00022 0.00000 -0.01935 -0.01783 -2.59126 D61 0.00538 -0.00006 0.00000 -0.03804 -0.03841 -0.03303 D62 2.05812 0.00004 0.00000 0.21093 0.20775 2.26587 D63 -2.56404 -0.00010 0.00000 0.17112 0.16933 -2.39472 D64 0.07264 0.00012 0.00000 0.24600 0.24278 0.31542 D65 -2.06128 0.00002 0.00000 -0.19229 -0.18988 -2.25116 D66 -0.08109 -0.00002 0.00000 -0.18611 -0.18362 -0.26472 D67 2.56855 0.00008 0.00000 -0.20844 -0.20831 2.36025 D68 0.00743 -0.00001 0.00000 -0.03908 -0.03904 -0.03161 D69 2.17562 0.00002 0.00000 -0.03935 -0.03928 2.13635 D70 -2.08887 0.00002 0.00000 -0.04185 -0.04172 -2.13059 D71 -2.16080 -0.00002 0.00000 -0.03625 -0.03629 -2.19709 D72 0.00740 0.00001 0.00000 -0.03652 -0.03653 -0.02913 D73 2.02608 0.00001 0.00000 -0.03903 -0.03897 1.98712 D74 2.10456 -0.00004 0.00000 -0.03940 -0.03949 2.06507 D75 -2.01043 -0.00001 0.00000 -0.03967 -0.03973 -2.05016 D76 0.00825 0.00000 0.00000 -0.04217 -0.04217 -0.03392 D77 -0.12146 -0.00017 0.00000 -0.35792 -0.35614 -0.47760 D78 -2.20148 -0.00016 0.00000 -0.34766 -0.34457 -2.54605 D79 1.96648 -0.00024 0.00000 -0.35296 -0.35526 1.61122 D80 0.12465 0.00012 0.00000 0.33540 0.33380 0.45845 D81 2.20555 0.00011 0.00000 0.31825 0.31514 2.52069 D82 -1.96332 0.00019 0.00000 0.33057 0.33299 -1.63033 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.632646 0.001800 NO RMS Displacement 0.093096 0.001200 NO Predicted change in Energy=-4.994440D-04 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3804 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.4107 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.087 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3302 -DE/DX = -0.0003 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5136 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3845 -DE/DX = -0.0001 ! ! R8 R(3,9) 2.2644 -DE/DX = -0.0003 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5163 -DE/DX = -0.0001 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.081 -DE/DX = 0.0 ! ! R13 R(7,9) 1.383 -DE/DX = 0.0002 ! ! R14 R(7,19) 1.3883 -DE/DX = 0.0003 ! ! R15 R(9,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(9,20) 1.398 -DE/DX = 0.0006 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0984 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5587 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0986 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0991 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4219 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4172 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0922 -DE/DX = -0.0002 ! ! R25 R(21,23) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.7787 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0567 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7035 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.3266 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0518 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.0742 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4724 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.6622 -DE/DX = -0.0001 ! ! A9 A(12,2,16) 116.1128 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.9204 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.8011 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.3614 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.5984 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.9411 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.8233 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.3324 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.8254 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2159 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.2707 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.1602 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.6547 -DE/DX = -0.0002 ! ! A22 A(8,7,9) 128.0139 -DE/DX = 0.0 ! ! A23 A(8,7,19) 117.3062 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.8318 -DE/DX = 0.0001 ! ! A25 A(3,9,7) 107.992 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.6373 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.163 -DE/DX = -0.0002 ! ! A28 A(7,9,10) 126.7144 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.2495 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.6271 -DE/DX = 0.0001 ! ! A31 A(3,13,14) 110.1324 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.011 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7723 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.4145 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9327 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2673 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.7967 -DE/DX = 0.0001 ! ! A38 A(2,16,17) 110.1647 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.1829 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.0386 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1207 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.2103 -DE/DX = 0.0 ! ! A43 A(7,19,21) 104.3834 -DE/DX = -0.0003 ! ! A44 A(9,20,21) 104.7199 -DE/DX = -0.0003 ! ! A45 A(19,21,20) 106.1316 -DE/DX = 0.0004 ! ! A46 A(19,21,22) 109.368 -DE/DX = -0.0001 ! ! A47 A(19,21,23) 110.4148 -DE/DX = -0.0002 ! ! A48 A(20,21,22) 109.9059 -DE/DX = -0.0001 ! ! A49 A(20,21,23) 110.4185 -DE/DX = -0.0002 ! ! A50 A(22,21,23) 110.5062 -DE/DX = 0.0002 ! ! D1 D(4,1,2,7) -66.0078 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.5445 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 32.1468 -DE/DX = -0.0001 ! ! D4 D(5,1,2,7) 100.1647 -DE/DX = -0.0001 ! ! D5 D(5,1,2,12) -4.372 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.6806 -DE/DX = -0.0001 ! ! D7 D(2,1,4,3) 0.8246 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.3252 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.3977 -DE/DX = 0.0001 ! ! D10 D(5,1,4,6) 0.1028 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -173.3166 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.7732 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -55.9874 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -52.3975 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.6923 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.9317 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.8488 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.0614 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -177.822 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -29.8238 -DE/DX = 0.0001 ! ! D21 D(1,2,16,17) -154.5174 -DE/DX = 0.0001 ! ! D22 D(1,2,16,18) 90.9758 -DE/DX = 0.0001 ! ! D23 D(7,2,16,13) 69.8182 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.8753 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3822 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2354 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5418 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.965 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.2161 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.226 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.797 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 6.3549 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.2865 -DE/DX = 0.0001 ! ! D34 D(13,3,4,6) 160.2713 -DE/DX = 0.0001 ! ! D35 D(4,3,9,7) -56.5309 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.6753 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.474 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.6516 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.5545 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.6468 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 65.0871 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -63.7067 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.092 -DE/DX = -0.0001 ! ! D44 D(4,3,13,14) 157.6139 -DE/DX = -0.0001 ! ! D45 D(4,3,13,15) -87.7487 -DE/DX = -0.0001 ! ! D46 D(4,3,13,16) 33.1018 -DE/DX = -0.0001 ! ! D47 D(9,3,13,14) 55.4366 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.074 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.0756 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.7289 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9084 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2411 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.7207 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 102.8058 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -110.6187 -DE/DX = 0.0002 ! ! D56 D(8,7,9,3) -100.1358 -DE/DX = 0.0001 ! ! D57 D(8,7,9,10) 3.3907 -DE/DX = 0.0001 ! ! D58 D(8,7,9,20) 149.9662 -DE/DX = 0.0002 ! ! D59 D(19,7,9,3) 108.0054 -DE/DX = -0.0002 ! ! D60 D(19,7,9,10) -148.4681 -DE/DX = -0.0002 ! ! D61 D(19,7,9,20) -1.8926 -DE/DX = -0.0001 ! ! D62 D(2,7,19,21) 129.825 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -137.2073 -DE/DX = -0.0001 ! ! D64 D(9,7,19,21) 18.0722 -DE/DX = 0.0001 ! ! D65 D(3,9,20,21) -128.9819 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -15.1671 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 135.2321 -DE/DX = 0.0001 ! ! D68 D(3,13,16,2) -1.8111 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.4036 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -122.074 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -125.8837 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -1.669 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 113.8534 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 118.3196 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.4656 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -1.9432 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -27.3644 -DE/DX = -0.0002 ! ! D78 D(7,19,21,22) -145.878 -DE/DX = -0.0002 ! ! D79 D(7,19,21,23) 92.3161 -DE/DX = -0.0002 ! ! D80 D(9,20,21,19) 26.2671 -DE/DX = 0.0001 ! ! D81 D(9,20,21,22) 144.4247 -DE/DX = 0.0001 ! ! D82 D(9,20,21,23) -93.411 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.177280 1.916303 0.072014 2 6 0 3.511037 1.256575 -1.097398 3 6 0 3.517862 3.989220 -1.093269 4 6 0 3.179971 3.327601 0.073162 5 1 0 2.704791 1.375845 0.888587 6 1 0 2.709419 3.868239 0.890794 7 6 0 1.709731 1.931280 -2.362502 8 1 0 2.053153 1.281944 -3.155908 9 6 0 1.705678 3.313567 -2.361584 10 1 0 2.051145 3.968972 -3.148774 11 1 0 3.382150 5.068307 -1.146925 12 1 0 3.374476 0.177613 -1.152073 13 6 0 4.536819 3.401012 -2.047331 14 1 0 4.377917 3.793275 -3.060910 15 1 0 5.530932 3.761894 -1.749419 16 6 0 4.537119 1.843100 -2.045504 17 1 0 4.385856 1.448763 -3.059380 18 1 0 5.528673 1.482982 -1.738615 19 8 0 0.617618 1.472161 -1.635045 20 8 0 0.616508 3.766997 -1.628786 21 6 0 -0.134043 2.617738 -1.254909 22 1 0 -0.287682 2.615470 -0.170016 23 1 0 -1.106477 2.618601 -1.775465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383531 0.000000 3 C 2.402262 2.732657 0.000000 4 C 1.411301 2.401867 1.382921 0.000000 5 H 1.087259 2.146717 3.379137 2.167963 0.000000 6 H 2.167798 3.378800 2.145862 1.087304 2.492399 7 C 2.842673 2.302263 3.019173 3.169192 3.445029 8 H 3.476428 2.522604 3.705293 3.985138 4.097729 9 C 3.168653 3.014748 2.312821 2.846353 3.913643 10 H 3.981847 3.700881 2.525227 3.473683 4.842710 11 H 3.385692 3.814232 1.088910 2.135310 4.270410 12 H 2.135490 1.088943 3.814756 3.385477 2.459376 13 C 2.923069 2.559925 1.514760 2.518515 4.009644 14 H 3.844445 3.322906 2.156316 3.387379 4.923600 15 H 3.501928 3.283555 2.129474 3.006232 4.543058 16 C 2.517618 1.515177 2.559584 2.921359 3.490651 17 H 3.388934 2.156761 3.327601 3.846688 4.291589 18 H 2.999198 2.129149 3.277356 3.493073 3.858494 19 O 3.108566 2.950833 3.878211 3.595313 3.276322 20 O 3.588223 3.868189 2.958718 3.108221 4.051629 21 C 3.635602 3.894122 3.904293 3.640105 3.767738 22 H 3.543074 4.139673 4.149910 3.548363 3.407668 23 H 4.717730 4.861720 4.871191 4.721624 4.813250 6 7 8 9 10 6 H 0.000000 7 C 3.916009 0.000000 8 H 4.847206 1.081235 0.000000 9 C 3.448641 1.382294 2.208887 0.000000 10 H 4.094092 2.210651 2.687038 1.081004 0.000000 11 H 2.458664 3.757067 4.487626 2.713865 2.643390 12 H 4.270401 2.704045 2.642119 3.752601 4.484687 13 C 3.491457 3.201854 3.447896 2.849870 2.777468 14 H 4.290159 3.327764 3.423497 2.803575 2.335049 15 H 3.865613 4.281191 4.497033 3.899783 3.756326 16 C 4.007932 2.846469 2.778125 3.206125 3.452043 17 H 4.926274 2.807152 2.340651 3.338827 3.436614 18 H 4.533369 3.895449 3.758773 4.284206 4.501321 19 O 4.061611 1.390214 2.099992 2.258874 3.252759 20 O 3.277013 2.259056 3.251390 1.388842 2.099843 21 C 3.775324 2.257763 3.190920 2.256875 3.191803 22 H 3.417216 3.043809 4.021611 3.043649 4.021826 23 H 4.819917 2.957710 3.698045 2.955458 3.698656 11 12 13 14 15 11 H 0.000000 12 H 4.890703 0.000000 13 C 2.218978 3.541586 0.000000 14 H 2.506112 4.209936 1.098390 0.000000 15 H 2.585919 4.225422 1.098748 1.746550 0.000000 16 C 3.541660 2.218965 1.557913 2.204444 2.181078 17 H 4.214974 2.505300 2.204157 2.344525 2.894438 18 H 4.220452 2.586230 2.181266 2.900027 2.278939 19 O 4.562145 3.083729 4.387549 4.643329 5.421864 20 O 3.094248 4.551628 3.959540 4.024905 4.915906 21 C 4.287256 4.274868 4.801917 5.000131 5.800481 22 H 4.520888 4.507658 5.236144 5.613582 6.137187 23 H 5.152077 5.140620 5.703759 5.754198 6.735205 16 17 18 19 20 16 C 0.000000 17 H 1.098329 0.000000 18 H 1.098657 1.746889 0.000000 19 O 3.958353 4.028510 4.912159 0.000000 20 O 4.387051 4.650676 5.418316 2.294845 0.000000 21 C 4.800506 5.005208 5.795516 1.421916 1.422642 22 H 5.233805 5.617080 6.129683 2.067131 2.066782 23 H 5.703025 5.760441 6.731731 2.075221 2.075815 21 22 23 21 C 0.000000 22 H 1.095720 0.000000 23 H 1.102999 1.802194 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808192 -0.700152 1.473103 2 6 0 1.093933 -1.365425 0.294153 3 6 0 1.105566 1.367196 0.286298 4 6 0 0.813327 0.711130 1.468096 5 1 0 0.367719 -1.236280 2.310171 6 1 0 0.376672 1.256088 2.301513 7 6 0 -0.755233 -0.692688 -0.901016 8 1 0 -0.444824 -1.346003 -1.704692 9 6 0 -0.756894 0.689596 -0.905860 10 1 0 -0.441974 1.341030 -1.708997 11 1 0 0.969659 2.446299 0.233471 12 1 0 0.953465 -2.444350 0.249589 13 6 0 2.084670 0.773068 -0.705098 14 1 0 1.886147 1.161353 -1.713207 15 1 0 3.090483 1.133342 -0.448601 16 6 0 2.082392 -0.784820 -0.696609 17 1 0 1.890153 -1.183142 -1.701949 18 1 0 3.084780 -1.145497 -0.427951 19 8 0 -1.818252 -1.146694 -0.128639 20 8 0 -1.815206 1.148146 -0.132174 21 6 0 -2.552208 0.001879 0.276248 22 1 0 -2.662470 0.004469 1.366403 23 1 0 -3.544621 0.002367 -0.205128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399812 0.9974808 0.9283866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16965 -19.16926 -10.28705 -10.23781 -10.23720 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18499 -10.18483 -10.16901 Alpha occ. eigenvalues -- -10.16850 -1.10264 -1.00802 -0.83034 -0.76310 Alpha occ. eigenvalues -- -0.73587 -0.72969 -0.64177 -0.61053 -0.60669 Alpha occ. eigenvalues -- -0.58520 -0.53016 -0.49957 -0.49447 -0.47107 Alpha occ. eigenvalues -- -0.45495 -0.45051 -0.43760 -0.40860 -0.39720 Alpha occ. eigenvalues -- -0.38935 -0.38192 -0.36087 -0.34994 -0.34699 Alpha occ. eigenvalues -- -0.33534 -0.32282 -0.31740 -0.27695 -0.19615 Alpha occ. eigenvalues -- -0.18670 Alpha virt. eigenvalues -- -0.00491 0.01677 0.08052 0.10873 0.11218 Alpha virt. eigenvalues -- 0.11718 0.13108 0.13458 0.14112 0.15458 Alpha virt. eigenvalues -- 0.16908 0.17220 0.17582 0.18119 0.19785 Alpha virt. eigenvalues -- 0.20221 0.20924 0.24298 0.24348 0.24823 Alpha virt. eigenvalues -- 0.30590 0.31697 0.33173 0.37546 0.43510 Alpha virt. eigenvalues -- 0.46977 0.48251 0.48749 0.50408 0.52726 Alpha virt. eigenvalues -- 0.53256 0.54506 0.57072 0.57409 0.58200 Alpha virt. eigenvalues -- 0.58341 0.60650 0.62435 0.64689 0.65172 Alpha virt. eigenvalues -- 0.68025 0.69503 0.72540 0.73794 0.75634 Alpha virt. eigenvalues -- 0.76578 0.80542 0.81855 0.82252 0.83602 Alpha virt. eigenvalues -- 0.83935 0.84900 0.85303 0.86619 0.87620 Alpha virt. eigenvalues -- 0.88787 0.89100 0.89538 0.90318 0.92193 Alpha virt. eigenvalues -- 0.94760 0.96293 0.97098 0.99004 1.01776 Alpha virt. eigenvalues -- 1.05128 1.06289 1.12312 1.13189 1.14015 Alpha virt. eigenvalues -- 1.14108 1.19899 1.20155 1.24800 1.28178 Alpha virt. eigenvalues -- 1.32112 1.33063 1.40482 1.41755 1.44408 Alpha virt. eigenvalues -- 1.46540 1.47935 1.53385 1.54303 1.58905 Alpha virt. eigenvalues -- 1.63162 1.64114 1.69916 1.72635 1.74802 Alpha virt. eigenvalues -- 1.76261 1.78361 1.85769 1.87618 1.88719 Alpha virt. eigenvalues -- 1.89792 1.94309 1.96082 1.96712 1.98705 Alpha virt. eigenvalues -- 1.99884 2.01377 2.03129 2.04417 2.07545 Alpha virt. eigenvalues -- 2.09807 2.11582 2.20175 2.20744 2.22710 Alpha virt. eigenvalues -- 2.24311 2.27155 2.27543 2.31031 2.31821 Alpha virt. eigenvalues -- 2.36736 2.41283 2.44749 2.45887 2.46704 Alpha virt. eigenvalues -- 2.48640 2.50553 2.56272 2.58984 2.63466 Alpha virt. eigenvalues -- 2.64391 2.67407 2.69201 2.69674 2.74651 Alpha virt. eigenvalues -- 2.78107 2.80024 2.88353 2.88725 2.94291 Alpha virt. eigenvalues -- 3.12900 3.13711 4.02403 4.11610 4.12793 Alpha virt. eigenvalues -- 4.22954 4.28166 4.36023 4.37567 4.44830 Alpha virt. eigenvalues -- 4.50935 4.60189 4.86683 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16965 -19.16926 -10.28705 -10.23781 -10.23720 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00014 -0.00014 2 2S -0.00004 0.00004 -0.00004 -0.00018 -0.00031 3 2PX 0.00001 -0.00006 0.00005 0.00009 0.00005 4 2PY 0.00000 -0.00001 -0.00001 -0.00004 0.00002 5 2PZ 0.00000 -0.00002 -0.00004 0.00014 0.00015 6 3S 0.00058 -0.00055 0.00068 0.00009 0.00041 7 3PX -0.00004 0.00005 -0.00004 -0.00011 -0.00039 8 3PY 0.00015 -0.00020 -0.00014 0.00016 0.00109 9 3PZ -0.00017 0.00022 -0.00017 -0.00008 0.00051 10 4XX -0.00003 0.00007 -0.00004 -0.00014 -0.00016 11 4YY -0.00001 0.00004 -0.00002 -0.00012 -0.00013 12 4ZZ -0.00001 0.00003 0.00000 -0.00013 -0.00013 13 4XY -0.00001 0.00001 0.00001 -0.00004 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00001 15 4YZ 0.00000 0.00001 0.00000 0.00004 0.00000 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00024 17 2S 0.00002 -0.00013 0.00009 -0.00039 -0.00091 18 2PX -0.00001 -0.00005 -0.00003 0.00007 0.00005 19 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00013 20 2PZ 0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00027 0.00092 -0.00067 0.00145 0.00405 22 3PX 0.00008 0.00014 0.00018 -0.00081 -0.00116 23 3PY -0.00014 0.00036 -0.00042 0.00026 0.00128 24 3PZ -0.00010 -0.00033 -0.00031 -0.00005 0.00027 25 4XX -0.00001 0.00003 0.00004 -0.00003 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00003 -0.00011 -0.00021 28 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00010 30 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S -0.00002 0.00000 0.00003 -0.00010 0.00024 32 2S -0.00013 0.00002 0.00009 -0.00043 0.00089 33 2PX -0.00004 -0.00001 -0.00003 0.00008 -0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00094 -0.00026 -0.00063 0.00161 -0.00396 37 3PX 0.00013 0.00007 0.00018 -0.00085 0.00111 38 3PY -0.00037 0.00014 0.00040 -0.00030 0.00125 39 3PZ -0.00031 -0.00010 -0.00030 -0.00003 -0.00028 40 4XX 0.00003 -0.00001 0.00004 -0.00003 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00019 0.00027 42 4ZZ 0.00000 0.00000 0.00002 -0.00012 0.00021 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00013 44 4XZ -0.00001 0.00001 0.00002 0.00009 -0.00009 45 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 46 4 C 1S 0.00002 -0.00001 -0.00002 -0.00015 0.00013 47 2S 0.00004 -0.00004 -0.00004 -0.00020 0.00031 48 2PX -0.00006 0.00001 0.00005 0.00009 -0.00005 49 2PY 0.00001 0.00000 0.00001 0.00004 0.00002 50 2PZ -0.00002 0.00000 -0.00004 0.00014 -0.00014 51 3S -0.00059 0.00056 0.00063 0.00011 -0.00042 52 3PX 0.00006 -0.00004 -0.00004 -0.00013 0.00039 53 3PY 0.00020 -0.00015 0.00014 -0.00021 0.00108 54 3PZ 0.00024 -0.00016 -0.00015 -0.00005 -0.00052 55 4XX 0.00007 -0.00002 -0.00004 -0.00014 0.00015 56 4YY 0.00004 -0.00001 -0.00001 -0.00013 0.00012 57 4ZZ 0.00003 -0.00001 0.00000 -0.00014 0.00012 58 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00007 59 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00001 60 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 61 5 H 1S -0.00001 0.00003 -0.00003 0.00006 -0.00001 62 2S 0.00002 -0.00005 -0.00008 -0.00012 -0.00012 63 6 H 1S 0.00003 -0.00001 -0.00003 0.00006 0.00002 64 2S -0.00005 0.00002 -0.00008 -0.00013 0.00011 65 7 C 1S -0.00001 0.00001 -0.00012 0.68574 0.71828 66 2S 0.00006 0.00030 -0.00038 0.03376 0.03637 67 2PX 0.00005 -0.00026 -0.00006 -0.00041 -0.00036 68 2PY -0.00003 -0.00015 -0.00014 -0.00030 0.00006 69 2PZ -0.00004 0.00022 0.00002 0.00051 0.00060 70 3S 0.00027 -0.00219 0.00096 -0.00682 -0.01873 71 3PX -0.00052 0.00111 -0.00081 -0.00011 -0.00006 72 3PY 0.00005 0.00066 0.00054 0.00070 -0.00435 73 3PZ 0.00047 -0.00094 0.00075 -0.00053 -0.00223 74 4XX -0.00003 0.00010 0.00011 -0.00624 -0.00625 75 4YY -0.00011 0.00010 -0.00003 -0.00630 -0.00605 76 4ZZ -0.00005 0.00004 -0.00005 -0.00622 -0.00623 77 4XY 0.00002 0.00007 -0.00004 0.00009 -0.00003 78 4XZ 0.00001 -0.00006 -0.00018 -0.00020 -0.00022 79 4YZ -0.00003 -0.00007 -0.00001 0.00007 0.00001 80 8 H 1S 0.00007 0.00009 0.00007 -0.00026 -0.00008 81 2S 0.00013 0.00000 0.00035 0.00161 0.00101 82 9 C 1S 0.00001 -0.00001 -0.00012 0.71794 -0.68608 83 2S 0.00030 0.00006 -0.00037 0.03539 -0.03478 84 2PX -0.00026 0.00005 -0.00006 -0.00043 0.00034 85 2PY 0.00015 0.00003 0.00014 0.00030 0.00007 86 2PZ 0.00022 -0.00003 0.00002 0.00054 -0.00059 87 3S -0.00219 0.00025 0.00096 -0.00758 0.01835 88 3PX 0.00111 -0.00051 -0.00083 -0.00013 0.00007 89 3PY -0.00068 -0.00006 -0.00054 -0.00051 -0.00438 90 3PZ -0.00095 0.00046 0.00075 -0.00061 0.00223 91 4XX 0.00009 -0.00003 0.00011 -0.00652 0.00596 92 4YY 0.00010 -0.00011 -0.00003 -0.00657 0.00576 93 4ZZ 0.00004 -0.00005 -0.00005 -0.00651 0.00594 94 4XY -0.00007 -0.00002 0.00004 -0.00009 -0.00003 95 4XZ -0.00006 0.00001 -0.00018 -0.00021 0.00021 96 4YZ 0.00007 0.00003 0.00001 -0.00007 0.00000 97 10 H 1S 0.00009 0.00007 0.00007 -0.00026 0.00007 98 2S 0.00000 0.00013 0.00036 0.00165 -0.00092 99 11 H 1S 0.00000 0.00000 0.00000 -0.00008 0.00009 100 2S 0.00006 -0.00002 -0.00013 -0.00013 0.00007 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00002 0.00005 -0.00013 -0.00012 -0.00007 103 13 C 1S 0.00003 -0.00001 -0.00002 -0.00007 0.00005 104 2S 0.00013 -0.00003 -0.00005 -0.00010 0.00008 105 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 106 2PY -0.00002 -0.00002 0.00004 0.00003 0.00001 107 2PZ -0.00002 0.00000 0.00000 0.00005 0.00001 108 3S -0.00093 0.00026 0.00006 0.00023 0.00042 109 3PX 0.00046 -0.00016 -0.00022 -0.00033 0.00033 110 3PY 0.00006 -0.00016 -0.00016 0.00003 -0.00016 111 3PZ -0.00016 0.00001 0.00007 -0.00028 0.00050 112 4XX 0.00001 -0.00001 -0.00002 -0.00006 0.00005 113 4YY 0.00003 0.00000 -0.00003 -0.00005 0.00004 114 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 116 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 117 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 118 14 H 1S 0.00007 -0.00002 -0.00002 -0.00004 0.00004 119 2S -0.00002 0.00001 0.00006 -0.00036 0.00026 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 121 2S -0.00009 0.00005 0.00010 0.00033 -0.00035 122 16 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00006 123 2S -0.00003 0.00013 -0.00005 -0.00009 -0.00009 124 2PX 0.00001 -0.00001 0.00004 0.00013 0.00015 125 2PY 0.00002 0.00001 -0.00004 -0.00003 0.00001 126 2PZ 0.00000 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0.00003 146 3S -0.00032 0.01325 0.00085 -0.00030 0.00317 147 3PX -0.00007 0.00034 -0.00057 0.00036 0.00040 148 3PY 0.00010 0.00040 -0.00049 -0.00080 0.00022 149 3PZ 0.00005 -0.00020 0.00038 0.00004 0.00008 150 4XX 0.00005 -0.00822 -0.00011 -0.00013 -0.00038 151 4YY 0.00001 -0.00830 -0.00049 -0.00001 -0.00037 152 4ZZ 0.00008 -0.00821 0.00005 -0.00002 -0.00032 153 4XY 0.00000 0.00003 0.00023 -0.00005 -0.00018 154 4XZ 0.00002 0.00003 0.00019 0.00031 0.00038 155 4YZ 0.00000 0.00000 -0.00010 0.00010 0.00014 156 20 O 1S 0.99269 0.00559 -0.00006 -0.00003 0.00013 157 2S 0.02574 0.00021 0.00006 0.00013 0.00031 158 2PX 0.00017 -0.00001 0.00009 -0.00010 0.00007 159 2PY -0.00089 0.00002 0.00000 -0.00004 -0.00004 160 2PZ -0.00022 0.00001 -0.00006 0.00004 -0.00002 161 3S 0.01326 -0.00018 0.00085 -0.00019 -0.00315 162 3PX 0.00034 -0.00007 -0.00057 0.00036 -0.00038 163 3PY -0.00039 -0.00010 0.00049 0.00079 0.00025 164 3PZ -0.00020 0.00005 0.00038 0.00005 -0.00009 165 4XX -0.00822 -0.00004 -0.00011 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0.22425 189 2S -0.01298 -0.04618 0.12326 0.20189 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70718 3 2PX 0.60824 4 2PY 0.74838 5 2PZ 0.72093 6 3S 0.49916 7 3PX 0.40576 8 3PY 0.20003 9 3PZ 0.21512 10 4XX -0.01980 11 4YY 0.00160 12 4ZZ 0.00318 13 4XY 0.00647 14 4XZ 0.00531 15 4YZ 0.01199 16 2 C 1S 1.99262 17 2S 0.70358 18 2PX 0.60254 19 2PY 0.72557 20 2PZ 0.69644 21 3S 0.58748 22 3PX 0.33858 23 3PY 0.24538 24 3PZ 0.24693 25 4XX -0.01598 26 4YY 0.01164 27 4ZZ -0.00565 28 4XY 0.00346 29 4XZ 0.00788 30 4YZ 0.00689 31 3 C 1S 1.99261 32 2S 0.70369 33 2PX 0.60221 34 2PY 0.72544 35 2PZ 0.69734 36 3S 0.58630 37 3PX 0.34051 38 3PY 0.24445 39 3PZ 0.24648 40 4XX -0.01613 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00343 44 4XZ 0.00781 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70733 48 2PX 0.60783 49 2PY 0.74848 50 2PZ 0.72117 51 3S 0.49878 52 3PX 0.40542 53 3PY 0.20001 54 3PZ 0.21527 55 4XX -0.01984 56 4YY 0.00168 57 4ZZ 0.00309 58 4XY 0.00650 59 4XZ 0.00528 60 4YZ 0.01205 61 5 H 1S 0.53320 62 2S 0.34482 63 6 H 1S 0.53323 64 2S 0.34478 65 7 C 1S 1.99218 66 2S 0.70377 67 2PX 0.60427 68 2PY 0.75586 69 2PZ 0.64651 70 3S 0.48750 71 3PX 0.26331 72 3PY 0.17580 73 3PZ 0.25612 74 4XX -0.00602 75 4YY 0.00495 76 4ZZ -0.00204 77 4XY 0.01217 78 4XZ 0.01185 79 4YZ 0.01347 80 8 H 1S 0.52884 81 2S 0.30970 82 9 C 1S 1.99217 83 2S 0.70398 84 2PX 0.60451 85 2PY 0.75591 86 2PZ 0.64669 87 3S 0.48635 88 3PX 0.26356 89 3PY 0.17530 90 3PZ 0.25603 91 4XX -0.00611 92 4YY 0.00491 93 4ZZ -0.00201 94 4XY 0.01223 95 4XZ 0.01183 96 4YZ 0.01351 97 10 H 1S 0.52884 98 2S 0.30947 99 11 H 1S 0.53319 100 2S 0.34269 101 12 H 1S 0.53318 102 2S 0.34250 103 13 C 1S 1.99218 104 2S 0.68145 105 2PX 0.70878 106 2PY 0.68408 107 2PZ 0.71024 108 3S 0.58609 109 3PX 0.31202 110 3PY 0.27234 111 3PZ 0.30480 112 4XX 0.00447 113 4YY -0.00233 114 4ZZ 0.00470 115 4XY 0.00714 116 4XZ 0.00530 117 4YZ 0.00747 118 14 H 1S 0.53348 119 2S 0.33934 120 15 H 1S 0.52922 121 2S 0.32183 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70854 125 2PY 0.68416 126 2PZ 0.71032 127 3S 0.58599 128 3PX 0.31133 129 3PY 0.27290 130 3PZ 0.30456 131 4XX 0.00436 132 4YY -0.00228 133 4ZZ 0.00460 134 4XY 0.00711 135 4XZ 0.00541 136 4YZ 0.00755 137 17 H 1S 0.53345 138 2S 0.33934 139 18 H 1S 0.52926 140 2S 0.32167 141 19 O 1S 1.99233 142 2S 0.89812 143 2PX 0.91154 144 2PY 0.96283 145 2PZ 1.04226 146 3S 1.00885 147 3PX 0.49338 148 3PY 0.56090 149 3PZ 0.59659 150 4XX 0.00290 151 4YY -0.00118 152 4ZZ -0.00711 153 4XY 0.00855 154 4XZ 0.00414 155 4YZ 0.00602 156 20 O 1S 1.99233 157 2S 0.89822 158 2PX 0.91204 159 2PY 0.96359 160 2PZ 1.04098 161 3S 1.00873 162 3PX 0.49362 163 3PY 0.56132 164 3PZ 0.59524 165 4XX 0.00286 166 4YY -0.00122 167 4ZZ -0.00703 168 4XY 0.00858 169 4XZ 0.00413 170 4YZ 0.00606 171 21 C 1S 1.99193 172 2S 0.71134 173 2PX 0.69179 174 2PY 0.53145 175 2PZ 0.76097 176 3S 0.44934 177 3PX 0.20337 178 3PY 0.09942 179 3PZ 0.27376 180 4XX 0.01056 181 4YY 0.00365 182 4ZZ 0.01227 183 4XY 0.02292 184 4XZ 0.01148 185 4YZ 0.01465 186 22 H 1S 0.54158 187 2S 0.30914 188 23 H 1S 0.54082 189 2S 0.32746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870405 0.566848 -0.040548 0.512791 0.367022 -0.050647 2 C 0.566848 4.996877 -0.023226 -0.040450 -0.049435 0.005910 3 C -0.040548 -0.023226 4.995127 0.568273 0.005904 -0.049444 4 C 0.512791 -0.040450 0.568273 4.867241 -0.050520 0.366996 5 H 0.367022 -0.049435 0.005904 -0.050520 0.614052 -0.007089 6 H -0.050647 0.005910 -0.049444 0.366996 -0.007089 0.614219 7 C -0.013636 0.109267 -0.005235 -0.026734 0.000169 0.000248 8 H -0.000277 -0.024766 0.001531 0.001123 -0.000104 0.000011 9 C -0.027176 -0.005387 0.108232 -0.013006 0.000240 0.000194 10 H 0.001137 0.001538 -0.024412 -0.000352 0.000011 -0.000106 11 H 0.007080 0.000187 0.361594 -0.038439 -0.000146 -0.007947 12 H -0.038476 0.361573 0.000195 0.007088 -0.007923 -0.000146 13 C -0.030402 -0.035036 0.371050 -0.025024 -0.000122 0.005620 14 H 0.000908 0.001611 -0.037765 0.003450 0.000016 -0.000186 15 H 0.001838 0.002306 -0.034239 -0.005742 -0.000001 -0.000059 16 C -0.024985 0.370195 -0.035221 -0.030274 0.005608 -0.000127 17 H 0.003502 -0.037688 0.001684 0.000896 -0.000185 0.000016 18 H -0.005859 -0.034141 0.002203 0.001893 -0.000058 -0.000001 19 O 0.001851 -0.019935 -0.000109 0.002250 0.000305 -0.000018 20 O 0.002395 -0.000153 -0.019639 0.001869 -0.000018 0.000283 21 C 0.001787 0.000942 0.000927 0.001737 0.000092 0.000088 22 H -0.000249 0.000410 0.000394 -0.000242 0.000201 0.000197 23 H 0.000189 -0.000092 -0.000091 0.000184 0.000001 0.000001 7 8 9 10 11 12 1 C -0.013636 -0.000277 -0.027176 0.001137 0.007080 -0.038476 2 C 0.109267 -0.024766 -0.005387 0.001538 0.000187 0.361573 3 C -0.005235 0.001531 0.108232 -0.024412 0.361594 0.000195 4 C -0.026734 0.001123 -0.013006 -0.000352 -0.038439 0.007088 5 H 0.000169 -0.000104 0.000240 0.000011 -0.000146 -0.007923 6 H 0.000248 0.000011 0.000194 -0.000106 -0.007947 -0.000146 7 C 4.912923 0.364508 0.513995 -0.044742 0.000917 -0.008923 8 H 0.364508 0.563334 -0.044578 -0.000388 -0.000044 0.000038 9 C 0.513995 -0.044578 4.911559 0.364737 -0.008741 0.000948 10 H -0.044742 -0.000388 0.364737 0.562596 0.000071 -0.000045 11 H 0.000917 -0.000044 -0.008741 0.000071 0.610741 -0.000004 12 H -0.008923 0.000038 0.000948 -0.000045 -0.000004 0.610650 13 C -0.008689 0.000161 -0.015636 -0.002108 -0.053236 0.005228 14 H 0.000493 -0.000521 -0.005365 0.007847 -0.001167 -0.000165 15 H 0.000388 0.000014 0.002059 -0.000268 -0.000565 -0.000109 16 C -0.016430 -0.002013 -0.008832 0.000199 0.005229 -0.053130 17 H -0.005237 0.007767 0.000503 -0.000506 -0.000164 -0.001201 18 H 0.002089 -0.000268 0.000379 0.000015 -0.000109 -0.000551 19 O 0.236764 -0.034793 -0.040420 0.002161 -0.000012 0.000722 20 O -0.040419 0.002171 0.236995 -0.034726 0.000707 -0.000012 21 C -0.061544 0.005566 -0.061352 0.005585 -0.000073 -0.000076 22 H 0.004452 -0.000345 0.004553 -0.000340 0.000002 0.000002 23 H 0.005056 0.000415 0.004944 0.000406 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030402 0.000908 0.001838 -0.024985 0.003502 -0.005859 2 C -0.035036 0.001611 0.002306 0.370195 -0.037688 -0.034141 3 C 0.371050 -0.037765 -0.034239 -0.035221 0.001684 0.002203 4 C -0.025024 0.003450 -0.005742 -0.030274 0.000896 0.001893 5 H -0.000122 0.000016 -0.000001 0.005608 -0.000185 -0.000058 6 H 0.005620 -0.000186 -0.000059 -0.000127 0.000016 -0.000001 7 C -0.008689 0.000493 0.000388 -0.016430 -0.005237 0.002089 8 H 0.000161 -0.000521 0.000014 -0.002013 0.007767 -0.000268 9 C -0.015636 -0.005365 0.002059 -0.008832 0.000503 0.000379 10 H -0.002108 0.007847 -0.000268 0.000199 -0.000506 0.000015 11 H -0.053236 -0.001167 -0.000565 0.005229 -0.000164 -0.000109 12 H 0.005228 -0.000165 -0.000109 -0.053130 -0.001201 -0.000551 13 C 5.076418 0.356782 0.368202 0.329012 -0.028720 -0.035284 14 H 0.356782 0.625766 -0.043609 -0.028639 -0.011512 0.004743 15 H 0.368202 -0.043609 0.602190 -0.035403 0.004707 -0.010631 16 C 0.329012 -0.028639 -0.035403 5.077473 0.356840 0.368138 17 H -0.028720 -0.011512 0.004707 0.356840 0.625394 -0.043437 18 H -0.035284 0.004743 -0.010631 0.368138 -0.043437 0.601834 19 O 0.000163 -0.000004 -0.000001 0.000385 0.000142 -0.000024 20 O 0.000354 0.000145 -0.000024 0.000172 -0.000004 -0.000001 21 C -0.000006 -0.000011 0.000001 -0.000007 -0.000011 0.000001 22 H -0.000007 -0.000001 0.000000 -0.000008 -0.000001 0.000000 23 H 0.000003 0.000000 0.000000 0.000003 0.000000 0.000000 19 20 21 22 23 1 C 0.001851 0.002395 0.001787 -0.000249 0.000189 2 C -0.019935 -0.000153 0.000942 0.000410 -0.000092 3 C -0.000109 -0.019639 0.000927 0.000394 -0.000091 4 C 0.002250 0.001869 0.001737 -0.000242 0.000184 5 H 0.000305 -0.000018 0.000092 0.000201 0.000001 6 H -0.000018 0.000283 0.000088 0.000197 0.000001 7 C 0.236764 -0.040419 -0.061544 0.004452 0.005056 8 H -0.034793 0.002171 0.005566 -0.000345 0.000415 9 C -0.040420 0.236995 -0.061352 0.004553 0.004944 10 H 0.002161 -0.034726 0.005585 -0.000340 0.000406 11 H -0.000012 0.000707 -0.000073 0.000002 0.000000 12 H 0.000722 -0.000012 -0.000076 0.000002 0.000000 13 C 0.000163 0.000354 -0.000006 -0.000007 0.000003 14 H -0.000004 0.000145 -0.000011 -0.000001 0.000000 15 H -0.000001 -0.000024 0.000001 0.000000 0.000000 16 C 0.000385 0.000172 -0.000007 -0.000008 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000000 18 H -0.000024 -0.000001 0.000001 0.000000 0.000000 19 O 8.193006 -0.043388 0.265168 -0.038164 -0.045928 20 O -0.043388 8.192021 0.264597 -0.038158 -0.045714 21 C 0.265168 0.264597 4.648579 0.368779 0.348136 22 H -0.038164 -0.038158 0.368779 0.621137 -0.071893 23 H -0.045928 -0.045714 0.348136 -0.071893 0.672661 Mulliken charges: 1 1 C -0.105497 2 C -0.147354 3 C -0.147184 4 C -0.105008 5 H 0.121981 6 H 0.121986 7 C 0.080319 8 H 0.161460 9 C 0.081155 10 H 0.161689 11 H 0.124119 12 H 0.124317 13 C -0.278724 14 H 0.127184 15 H 0.148946 16 C -0.278187 17 H 0.127214 18 H 0.149067 19 O -0.480123 20 O -0.479454 21 C 0.211097 22 H 0.149280 23 H 0.131717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016484 2 C -0.023037 3 C -0.023065 4 C 0.016979 7 C 0.241778 9 C 0.242843 13 C -0.002594 16 C -0.001905 19 O -0.480123 20 O -0.479454 21 C 0.492095 Electronic spatial extent (au): = 1486.3981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1691 Y= 0.0019 Z= -0.9706 Tot= 0.9853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9389 YY= -66.3602 ZZ= -62.1047 XY= -0.0195 XZ= -3.1747 YZ= 0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1957 YY= -2.2256 ZZ= 2.0299 XY= -0.0195 XZ= -3.1747 YZ= 0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9076 YYY= 0.0031 ZZZ= -1.7086 XYY= 4.0855 XXY= 0.0450 XXZ= 0.7798 XZZ= -10.9916 YZZ= 0.0364 YYZ= -2.8453 XYZ= -0.0262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1037.0267 YYYY= -454.1292 ZZZZ= -378.8549 XXXY= -0.2251 XXXZ= -18.1979 YYYX= 0.0438 YYYZ= 0.0024 ZZZX= -9.4923 ZZZY= 0.0233 XXYY= -280.9305 XXZZ= -256.2799 YYZZ= -135.0887 XXYZ= -0.0311 YYXZ= -1.4279 ZZXY= -0.0032 N-N= 6.485623323318D+02 E-N=-2.462195336498D+03 KE= 4.958641994338D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.169645 29.026192 2 O -19.169260 29.026200 3 O -10.287054 15.888377 4 O -10.237812 15.880646 5 O -10.237199 15.891987 6 O -10.185791 15.881896 7 O -10.185614 15.887772 8 O -10.184989 15.888564 9 O -10.184828 15.887627 10 O -10.169010 15.876773 11 O -10.168499 15.885898 12 O -1.102643 2.295255 13 O -1.008017 2.785201 14 O -0.830341 1.393741 15 O -0.763098 1.733067 16 O -0.735874 1.473480 17 O -0.729691 1.511459 18 O -0.641771 1.873632 19 O -0.610525 1.770940 20 O -0.606693 1.436664 21 O -0.585197 1.406182 22 O -0.530157 1.338170 23 O -0.499569 1.206221 24 O -0.494473 1.011728 25 O -0.471070 1.366862 26 O -0.454951 1.160475 27 O -0.450510 1.547593 28 O -0.437599 1.459124 29 O -0.408599 1.373160 30 O -0.397200 1.218429 31 O -0.389352 1.419882 32 O -0.381923 1.619560 33 O -0.360868 1.366959 34 O -0.349935 2.420349 35 O -0.346991 1.391042 36 O -0.335343 1.971398 37 O -0.322825 1.410251 38 O -0.317399 1.376921 39 O -0.276955 1.449939 40 O -0.196150 1.362606 41 O -0.186695 1.759873 42 V -0.004912 1.487970 43 V 0.016774 1.616452 44 V 0.080520 0.913326 45 V 0.108729 1.692581 46 V 0.112181 1.179925 47 V 0.117182 0.930754 48 V 0.131078 1.026417 49 V 0.134577 1.268533 50 V 0.141124 1.708168 51 V 0.154582 1.450356 52 V 0.169081 1.313072 53 V 0.172204 1.207825 54 V 0.175818 1.450232 55 V 0.181188 1.730625 56 V 0.197852 1.261649 57 V 0.202209 1.204285 58 V 0.209240 2.227140 59 V 0.242977 1.366224 60 V 0.243480 1.431305 61 V 0.248227 1.292886 62 V 0.305902 1.658553 63 V 0.316965 1.460816 64 V 0.331727 1.734547 65 V 0.375459 2.435486 66 V 0.435102 1.970831 67 V 0.469773 1.827682 68 V 0.482511 1.873997 69 V 0.487495 1.768920 70 V 0.504075 1.876061 71 V 0.527264 2.398338 72 V 0.532555 1.822723 73 V 0.545062 2.667360 74 V 0.570720 2.025379 75 V 0.574093 2.104336 76 V 0.581996 1.875649 77 V 0.583415 2.351582 78 V 0.606501 2.025742 79 V 0.624350 1.937880 80 V 0.646887 2.546820 81 V 0.651718 2.591563 82 V 0.680249 2.402459 83 V 0.695028 2.241033 84 V 0.725405 2.414843 85 V 0.737945 2.502441 86 V 0.756337 2.361389 87 V 0.765779 2.354420 88 V 0.805417 2.691800 89 V 0.818546 2.583402 90 V 0.822519 2.455817 91 V 0.836019 2.550819 92 V 0.839352 2.490643 93 V 0.848998 2.720587 94 V 0.853034 2.530102 95 V 0.866186 2.759214 96 V 0.876205 2.479827 97 V 0.887866 2.763627 98 V 0.890996 2.714733 99 V 0.895380 2.414729 100 V 0.903176 2.660600 101 V 0.921931 2.636689 102 V 0.947602 2.584753 103 V 0.962934 2.718121 104 V 0.970983 2.551834 105 V 0.990044 2.541738 106 V 1.017759 2.721192 107 V 1.051276 2.466901 108 V 1.062890 2.936012 109 V 1.123120 2.496313 110 V 1.131888 2.617043 111 V 1.140151 2.503986 112 V 1.141081 2.936415 113 V 1.198991 2.652950 114 V 1.201550 2.520440 115 V 1.248004 2.437076 116 V 1.281784 2.450136 117 V 1.321116 2.497052 118 V 1.330629 3.158174 119 V 1.404823 2.551658 120 V 1.417552 2.603602 121 V 1.444076 2.596955 122 V 1.465395 2.615240 123 V 1.479352 2.629534 124 V 1.533854 2.752464 125 V 1.543029 2.827979 126 V 1.589047 2.784691 127 V 1.631624 2.801901 128 V 1.641137 2.827619 129 V 1.699163 2.924715 130 V 1.726348 2.856761 131 V 1.748015 2.874823 132 V 1.762612 3.097373 133 V 1.783612 3.020291 134 V 1.857689 3.083711 135 V 1.876181 3.155619 136 V 1.887195 3.388349 137 V 1.897918 3.284446 138 V 1.943086 3.277521 139 V 1.960817 3.449364 140 V 1.967123 3.398702 141 V 1.987054 3.782755 142 V 1.998839 3.657860 143 V 2.013775 3.622123 144 V 2.031289 3.520553 145 V 2.044166 3.589189 146 V 2.075450 3.485609 147 V 2.098070 3.487400 148 V 2.115820 3.525763 149 V 2.201745 3.714621 150 V 2.207444 3.650600 151 V 2.227097 3.558981 152 V 2.243113 3.510593 153 V 2.271554 3.523852 154 V 2.275428 3.599176 155 V 2.310312 3.700208 156 V 2.318211 3.595126 157 V 2.367359 3.750764 158 V 2.412832 3.845597 159 V 2.447490 3.796928 160 V 2.458867 3.805767 161 V 2.467035 3.885599 162 V 2.486404 3.862309 163 V 2.505528 4.026818 164 V 2.562719 3.940536 165 V 2.589842 4.400799 166 V 2.634661 4.408211 167 V 2.643910 4.259387 168 V 2.674066 4.230464 169 V 2.692008 4.392051 170 V 2.696735 4.328212 171 V 2.746507 4.278948 172 V 2.781069 4.318834 173 V 2.800243 4.619057 174 V 2.883535 4.507869 175 V 2.887254 4.644677 176 V 2.942906 4.756269 177 V 3.129001 4.961229 178 V 3.137106 4.874032 179 V 4.024034 10.928286 180 V 4.116102 10.779058 181 V 4.127928 10.142992 182 V 4.229538 10.349753 183 V 4.281661 10.222276 184 V 4.360227 10.425622 185 V 4.375671 10.285338 186 V 4.448297 10.389819 187 V 4.509352 10.506111 188 V 4.601893 10.565289 189 V 4.866826 11.513189 Total kinetic energy from orbitals= 4.958641994338D+02 In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Mon Oct 23 23:44:25 2017. Job cpu time: 0 days 0 hours 44 minutes 34.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2